----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 21:56:49]------------------------- 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 3.977433720000000 3.977433720000000 b 3.977433720000000 0.000000000000000 3.977433720000000 c 3.977433720000000 3.977433720000000 0.000000000000000 Atomic positions (fractional): *1 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 2 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 *3 H 0.21775339972704 0.78224660027296 0.78224660027296 1.008 4 H 0.78224660027296 0.21775339972704 0.78224660027296 1.008 5 H 0.21775339972704 0.21775339972704 0.78224660027296 1.008 6 H 0.78224660027296 0.21775339972704 0.21775339972704 1.008 7 H 0.21775339972704 0.78224660027296 0.21775339972704 1.008 8 H 0.78224660027296 0.78224660027296 0.21775339972704 1.008 *9 Os 0.00000000000000 0.00000000000000 0.00000000000000 190.230 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.954867440000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.954867440000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.954867440000000 Atomic positions (fractional): *1 Ba 0.25000000000000 0.75000000000000 0.75000000000000 137.327 > 1 2 Ba 0.25000000000000 0.25000000000000 0.75000000000000 137.327 > 2 3 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 > 1 4 Ba 0.25000000000000 0.75000000000000 0.25000000000000 137.327 > 2 5 Ba 0.75000000000000 0.75000000000000 0.25000000000000 137.327 > 1 6 Ba 0.75000000000000 0.25000000000000 0.25000000000000 137.327 > 2 7 Ba 0.75000000000000 0.25000000000000 0.75000000000000 137.327 > 1 8 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 > 2 *9 H 0.78224660027296 0.00000000000000 0.00000000000000 1.008 > 3 10 H 0.50000000000000 0.28224660027296 0.00000000000000 1.008 > 4 11 H 0.50000000000000 0.00000000000000 0.71775339972704 1.008 > 5 12 H 0.21775339972704 0.00000000000000 0.00000000000000 1.008 > 6 13 H 0.50000000000000 0.71775339972704 0.00000000000000 1.008 > 7 14 H 0.00000000000000 0.00000000000000 0.78224660027296 1.008 > 8 15 H 0.78224660027296 0.50000000000000 0.50000000000000 1.008 > 3 16 H 0.50000000000000 0.78224660027296 0.50000000000000 1.008 > 4 17 H 0.50000000000000 0.50000000000000 0.21775339972704 1.008 > 5 18 H 0.21775339972704 0.50000000000000 0.50000000000000 1.008 > 6 19 H 0.50000000000000 0.21775339972704 0.50000000000000 1.008 > 7 20 H 0.00000000000000 0.50000000000000 0.28224660027296 1.008 > 8 21 H 0.28224660027296 0.00000000000000 0.50000000000000 1.008 > 3 22 H 0.00000000000000 0.28224660027296 0.50000000000000 1.008 > 4 23 H 0.00000000000000 0.00000000000000 0.21775339972704 1.008 > 5 24 H 0.71775339972704 0.00000000000000 0.50000000000000 1.008 > 6 25 H 0.00000000000000 0.71775339972704 0.50000000000000 1.008 > 7 26 H 0.50000000000000 0.00000000000000 0.28224660027296 1.008 > 8 27 H 0.28224660027296 0.50000000000000 0.00000000000000 1.008 > 3 28 H 0.00000000000000 0.78224660027296 0.00000000000000 1.008 > 4 29 H 0.00000000000000 0.50000000000000 0.71775339972704 1.008 > 5 30 H 0.71775339972704 0.50000000000000 0.00000000000000 1.008 > 6 31 H 0.00000000000000 0.21775339972704 0.00000000000000 1.008 > 7 32 H 0.50000000000000 0.50000000000000 0.78224660027296 1.008 > 8 *33 Os 0.00000000000000 0.00000000000000 0.00000000000000 190.230 > 9 34 Os 0.00000000000000 0.50000000000000 0.50000000000000 190.230 > 9 35 Os 0.50000000000000 0.00000000000000 0.50000000000000 190.230 > 9 36 Os 0.50000000000000 0.50000000000000 0.00000000000000 190.230 > 9 -------------------------------- super cell -------------------------------- Lattice vectors: a 7.954867440000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.954867440000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.954867440000000 Atomic positions (fractional): *1 Ba 0.25000000000000 0.75000000000000 0.75000000000000 137.327 > 1 2 Ba 0.25000000000000 0.25000000000000 0.75000000000000 137.327 > 2 3 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 > 1 4 Ba 0.25000000000000 0.75000000000000 0.25000000000000 137.327 > 2 5 Ba 0.75000000000000 0.75000000000000 0.25000000000000 137.327 > 1 6 Ba 0.75000000000000 0.25000000000000 0.25000000000000 137.327 > 2 7 Ba 0.75000000000000 0.25000000000000 0.75000000000000 137.327 > 1 8 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 > 2 *9 H 0.78224660027296 0.00000000000000 0.00000000000000 1.008 > 3 10 H 0.50000000000000 0.28224660027296 0.00000000000000 1.008 > 4 11 H 0.50000000000000 0.00000000000000 0.71775339972704 1.008 > 5 12 H 0.21775339972704 0.00000000000000 0.00000000000000 1.008 > 6 13 H 0.50000000000000 0.71775339972704 0.00000000000000 1.008 > 7 14 H 0.00000000000000 0.00000000000000 0.78224660027296 1.008 > 8 15 H 0.78224660027296 0.50000000000000 0.50000000000000 1.008 > 3 16 H 0.50000000000000 0.78224660027296 0.50000000000000 1.008 > 4 17 H 0.50000000000000 0.50000000000000 0.21775339972704 1.008 > 5 18 H 0.21775339972704 0.50000000000000 0.50000000000000 1.008 > 6 19 H 0.50000000000000 0.21775339972704 0.50000000000000 1.008 > 7 20 H 0.00000000000000 0.50000000000000 0.28224660027296 1.008 > 8 21 H 0.28224660027296 0.00000000000000 0.50000000000000 1.008 > 3 22 H 0.00000000000000 0.28224660027296 0.50000000000000 1.008 > 4 23 H 0.00000000000000 0.00000000000000 0.21775339972704 1.008 > 5 24 H 0.71775339972704 0.00000000000000 0.50000000000000 1.008 > 6 25 H 0.00000000000000 0.71775339972704 0.50000000000000 1.008 > 7 26 H 0.50000000000000 0.00000000000000 0.28224660027296 1.008 > 8 27 H 0.28224660027296 0.50000000000000 0.00000000000000 1.008 > 3 28 H 0.00000000000000 0.78224660027296 0.00000000000000 1.008 > 4 29 H 0.00000000000000 0.50000000000000 0.71775339972704 1.008 > 5 30 H 0.71775339972704 0.50000000000000 0.00000000000000 1.008 > 6 31 H 0.00000000000000 0.21775339972704 0.00000000000000 1.008 > 7 32 H 0.50000000000000 0.50000000000000 0.78224660027296 1.008 > 8 *33 Os 0.00000000000000 0.00000000000000 0.00000000000000 190.230 > 9 34 Os 0.00000000000000 0.50000000000000 0.50000000000000 190.230 > 9 35 Os 0.50000000000000 0.00000000000000 0.50000000000000 190.230 > 9 36 Os 0.50000000000000 0.50000000000000 0.00000000000000 190.230 > 9 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.6549471 0.0000000 0.0000000 0.0000000 4.6549471 0.0000000 0.0000000 0.0000000 4.6549471 -------------------------- Born effective charges -------------------------- 1 Ba 2.4477324 0.0000000 0.0000000 0.0000000 2.4477324 0.0000000 0.0000000 0.0000000 2.4477324 2 Ba 2.4477324 0.0000000 0.0000000 0.0000000 2.4477324 0.0000000 0.0000000 0.0000000 2.4477324 3 H -0.9220902 0.0000000 0.0000000 0.0000000 -0.0124966 0.0000000 0.0000000 0.0000000 -0.0124966 4 H -0.0124966 0.0000000 0.0000000 0.0000000 -0.9220902 0.0000000 0.0000000 0.0000000 -0.0124966 5 H -0.0124966 0.0000000 0.0000000 0.0000000 -0.0124966 0.0000000 0.0000000 0.0000000 -0.9220902 6 H -0.9220902 0.0000000 0.0000000 0.0000000 -0.0124966 0.0000000 0.0000000 0.0000000 -0.0124966 7 H -0.0124966 0.0000000 0.0000000 0.0000000 -0.9220902 0.0000000 0.0000000 0.0000000 -0.0124966 8 H -0.0124966 0.0000000 0.0000000 0.0000000 -0.0124966 0.0000000 0.0000000 0.0000000 -0.9220902 9 Os -3.0012981 0.0000000 0.0000000 0.0000000 -3.0012981 0.0000000 0.0000000 0.0000000 -3.0012981 ---------------------------------------------------------------------------- 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 21:56:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:56:51]------------------------- 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 3.977433720000000 3.977433720000000 b 3.977433720000000 0.000000000000000 3.977433720000000 c 3.977433720000000 3.977433720000000 0.000000000000000 Atomic positions (fractional): 1 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 2 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 3 H 0.21775339972704 0.78224660027296 0.78224660027296 1.008 4 H 0.78224660027296 0.21775339972704 0.78224660027296 1.008 5 H 0.21775339972704 0.21775339972704 0.78224660027296 1.008 6 H 0.78224660027296 0.21775339972704 0.21775339972704 1.008 7 H 0.21775339972704 0.78224660027296 0.21775339972704 1.008 8 H 0.78224660027296 0.78224660027296 0.21775339972704 1.008 9 Os 0.00000000000000 0.00000000000000 0.00000000000000 190.230 -------------------------------- supercell --------------------------------- Lattice vectors: a 7.954867440000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.954867440000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.954867440000000 Atomic positions (fractional): 1 Ba 0.25000000000000 0.75000000000000 0.75000000000000 137.327 > 1 2 Ba 0.25000000000000 0.25000000000000 0.75000000000000 137.327 > 2 3 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 > 1 4 Ba 0.25000000000000 0.75000000000000 0.25000000000000 137.327 > 2 5 Ba 0.75000000000000 0.75000000000000 0.25000000000000 137.327 > 1 6 Ba 0.75000000000000 0.25000000000000 0.25000000000000 137.327 > 2 7 Ba 0.75000000000000 0.25000000000000 0.75000000000000 137.327 > 1 8 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 > 2 9 H 0.78224660027296 0.00000000000000 0.00000000000000 1.008 > 9 10 H 0.50000000000000 0.28224660027296 0.00000000000000 1.008 > 10 11 H 0.50000000000000 0.00000000000000 0.71775339972704 1.008 > 11 12 H 0.21775339972704 0.00000000000000 0.00000000000000 1.008 > 12 13 H 0.50000000000000 0.71775339972704 0.00000000000000 1.008 > 13 14 H 0.00000000000000 0.00000000000000 0.78224660027296 1.008 > 14 15 H 0.78224660027296 0.50000000000000 0.50000000000000 1.008 > 9 16 H 0.50000000000000 0.78224660027296 0.50000000000000 1.008 > 10 17 H 0.50000000000000 0.50000000000000 0.21775339972704 1.008 > 11 18 H 0.21775339972704 0.50000000000000 0.50000000000000 1.008 > 12 19 H 0.50000000000000 0.21775339972704 0.50000000000000 1.008 > 13 20 H 0.00000000000000 0.50000000000000 0.28224660027296 1.008 > 14 21 H 0.28224660027296 0.00000000000000 0.50000000000000 1.008 > 9 22 H 0.00000000000000 0.28224660027296 0.50000000000000 1.008 > 10 23 H 0.00000000000000 0.00000000000000 0.21775339972704 1.008 > 11 24 H 0.71775339972704 0.00000000000000 0.50000000000000 1.008 > 12 25 H 0.00000000000000 0.71775339972704 0.50000000000000 1.008 > 13 26 H 0.50000000000000 0.00000000000000 0.28224660027296 1.008 > 14 27 H 0.28224660027296 0.50000000000000 0.00000000000000 1.008 > 9 28 H 0.00000000000000 0.78224660027296 0.00000000000000 1.008 > 10 29 H 0.00000000000000 0.50000000000000 0.71775339972704 1.008 > 11 30 H 0.71775339972704 0.50000000000000 0.00000000000000 1.008 > 12 31 H 0.00000000000000 0.21775339972704 0.00000000000000 1.008 > 13 32 H 0.50000000000000 0.50000000000000 0.78224660027296 1.008 > 14 33 Os 0.00000000000000 0.00000000000000 0.00000000000000 190.230 > 33 34 Os 0.00000000000000 0.50000000000000 0.50000000000000 190.230 > 33 35 Os 0.50000000000000 0.00000000000000 0.50000000000000 190.230 > 33 36 Os 0.50000000000000 0.50000000000000 0.00000000000000 190.230 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.6549471 0.0000000 0.0000000 0.0000000 4.6549471 0.0000000 0.0000000 0.0000000 4.6549471 -------------------------- Born effective charges -------------------------- 1 Ba 2.4477324 0.0000000 0.0000000 0.0000000 2.4477324 0.0000000 0.0000000 0.0000000 2.4477324 2 Ba 2.4477324 0.0000000 0.0000000 0.0000000 2.4477324 0.0000000 0.0000000 0.0000000 2.4477324 3 H -0.9220902 0.0000000 0.0000000 0.0000000 -0.0124966 0.0000000 0.0000000 0.0000000 -0.0124966 4 H -0.0124966 0.0000000 0.0000000 0.0000000 -0.9220902 0.0000000 0.0000000 0.0000000 -0.0124966 5 H -0.0124966 0.0000000 0.0000000 0.0000000 -0.0124966 0.0000000 0.0000000 0.0000000 -0.9220902 6 H -0.9220902 0.0000000 0.0000000 0.0000000 -0.0124966 0.0000000 0.0000000 0.0000000 -0.0124966 7 H -0.0124966 0.0000000 0.0000000 0.0000000 -0.9220902 0.0000000 0.0000000 0.0000000 -0.0124966 8 H -0.0124966 0.0000000 0.0000000 0.0000000 -0.0124966 0.0000000 0.0000000 0.0000000 -0.9220902 9 Os -3.0012981 0.0000000 0.0000000 0.0000000 -3.0012981 0.0000000 0.0000000 0.0000000 -3.0012981 ---------------------------------------------------------------------------- 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: -0.00000017 (zxx) -0.00000017 (zxx) -0.00000017 (zxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 21:56:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:56:52]------------------------- 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 3.977433720000000 3.977433720000000 b 3.977433720000000 0.000000000000000 3.977433720000000 c 3.977433720000000 3.977433720000000 0.000000000000000 Atomic positions (fractional): 1 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 2 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 3 H 0.21775339972704 0.78224660027296 0.78224660027296 1.008 4 H 0.78224660027296 0.21775339972704 0.78224660027296 1.008 5 H 0.21775339972704 0.21775339972704 0.78224660027296 1.008 6 H 0.78224660027296 0.21775339972704 0.21775339972704 1.008 7 H 0.21775339972704 0.78224660027296 0.21775339972704 1.008 8 H 0.78224660027296 0.78224660027296 0.21775339972704 1.008 9 Os 0.00000000000000 0.00000000000000 0.00000000000000 190.230 -------------------------------- supercell --------------------------------- Lattice vectors: a 7.954867440000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.954867440000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.954867440000000 Atomic positions (fractional): 1 Ba 0.25000000000000 0.75000000000000 0.75000000000000 137.327 > 1 2 Ba 0.25000000000000 0.25000000000000 0.75000000000000 137.327 > 2 3 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 > 1 4 Ba 0.25000000000000 0.75000000000000 0.25000000000000 137.327 > 2 5 Ba 0.75000000000000 0.75000000000000 0.25000000000000 137.327 > 1 6 Ba 0.75000000000000 0.25000000000000 0.25000000000000 137.327 > 2 7 Ba 0.75000000000000 0.25000000000000 0.75000000000000 137.327 > 1 8 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 > 2 9 H 0.78224660027296 0.00000000000000 0.00000000000000 1.008 > 9 10 H 0.50000000000000 0.28224660027296 0.00000000000000 1.008 > 10 11 H 0.50000000000000 0.00000000000000 0.71775339972704 1.008 > 11 12 H 0.21775339972704 0.00000000000000 0.00000000000000 1.008 > 12 13 H 0.50000000000000 0.71775339972704 0.00000000000000 1.008 > 13 14 H 0.00000000000000 0.00000000000000 0.78224660027296 1.008 > 14 15 H 0.78224660027296 0.50000000000000 0.50000000000000 1.008 > 9 16 H 0.50000000000000 0.78224660027296 0.50000000000000 1.008 > 10 17 H 0.50000000000000 0.50000000000000 0.21775339972704 1.008 > 11 18 H 0.21775339972704 0.50000000000000 0.50000000000000 1.008 > 12 19 H 0.50000000000000 0.21775339972704 0.50000000000000 1.008 > 13 20 H 0.00000000000000 0.50000000000000 0.28224660027296 1.008 > 14 21 H 0.28224660027296 0.00000000000000 0.50000000000000 1.008 > 9 22 H 0.00000000000000 0.28224660027296 0.50000000000000 1.008 > 10 23 H 0.00000000000000 0.00000000000000 0.21775339972704 1.008 > 11 24 H 0.71775339972704 0.00000000000000 0.50000000000000 1.008 > 12 25 H 0.00000000000000 0.71775339972704 0.50000000000000 1.008 > 13 26 H 0.50000000000000 0.00000000000000 0.28224660027296 1.008 > 14 27 H 0.28224660027296 0.50000000000000 0.00000000000000 1.008 > 9 28 H 0.00000000000000 0.78224660027296 0.00000000000000 1.008 > 10 29 H 0.00000000000000 0.50000000000000 0.71775339972704 1.008 > 11 30 H 0.71775339972704 0.50000000000000 0.00000000000000 1.008 > 12 31 H 0.00000000000000 0.21775339972704 0.00000000000000 1.008 > 13 32 H 0.50000000000000 0.50000000000000 0.78224660027296 1.008 > 14 33 Os 0.00000000000000 0.00000000000000 0.00000000000000 190.230 > 33 34 Os 0.00000000000000 0.50000000000000 0.50000000000000 190.230 > 33 35 Os 0.50000000000000 0.00000000000000 0.50000000000000 190.230 > 33 36 Os 0.50000000000000 0.50000000000000 0.00000000000000 190.230 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.6549471 0.0000000 0.0000000 0.0000000 4.6549471 0.0000000 0.0000000 0.0000000 4.6549471 -------------------------- Born effective charges -------------------------- 1 Ba 2.4477324 0.0000000 0.0000000 0.0000000 2.4477324 0.0000000 0.0000000 0.0000000 2.4477324 2 Ba 2.4477324 0.0000000 0.0000000 0.0000000 2.4477324 0.0000000 0.0000000 0.0000000 2.4477324 3 H -0.9220902 0.0000000 0.0000000 0.0000000 -0.0124966 0.0000000 0.0000000 0.0000000 -0.0124966 4 H -0.0124966 0.0000000 0.0000000 0.0000000 -0.9220902 0.0000000 0.0000000 0.0000000 -0.0124966 5 H -0.0124966 0.0000000 0.0000000 0.0000000 -0.0124966 0.0000000 0.0000000 0.0000000 -0.9220902 6 H -0.9220902 0.0000000 0.0000000 0.0000000 -0.0124966 0.0000000 0.0000000 0.0000000 -0.0124966 7 H -0.0124966 0.0000000 0.0000000 0.0000000 -0.9220902 0.0000000 0.0000000 0.0000000 -0.0124966 8 H -0.0124966 0.0000000 0.0000000 0.0000000 -0.0124966 0.0000000 0.0000000 0.0000000 -0.9220902 9 Os -3.0012981 0.0000000 0.0000000 0.0000000 -3.0012981 0.0000000 0.0000000 0.0000000 -3.0012981 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000017 (zxx) -0.00000017 (zxx) -0.00000017 (zxx) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 11 11 11 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.83, Number of G-points: 307, Lambda: 0.19 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/56) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.45e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 3.055 ( 0.000 0.000 0.000) 0.000 3.055 ( 0.000 0.000 0.000) 0.000 3.055 ( 0.000 0.000 0.000) 0.000 3.435 ( 0.000 0.000 0.000) 0.000 3.435 ( 0.000 0.000 0.000) 0.000 3.435 ( 0.000 0.000 0.000) 0.000 15.360 ( 0.000 0.000 0.000) 0.000 15.360 ( 0.000 0.000 0.000) 0.000 15.360 ( 0.000 0.000 0.000) 0.000 21.855 ( 0.000 0.000 0.000) 0.000 21.855 ( 0.000 0.000 0.000) 0.000 21.855 ( 0.000 0.000 0.000) 0.000 23.279 ( 0.000 0.000 0.000) 0.000 23.279 ( 0.000 0.000 0.000) 0.000 23.279 ( 0.000 0.000 0.000) 0.000 24.358 ( 0.000 0.000 0.000) 0.000 24.358 ( 0.000 0.000 0.000) 0.000 24.358 ( 0.000 0.000 0.000) 0.000 46.808 ( 0.000 0.000 0.000) 0.000 46.808 ( 0.000 0.000 0.000) 0.000 46.808 ( 0.000 0.000 0.000) 0.000 55.359 ( 0.000 0.000 0.000) 0.000 55.359 ( 0.000 0.000 0.000) 0.000 55.847 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/56) ======================= q-point: ( 0.09 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.45e-05 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.417 ( -11.982 11.982 11.982) 20.754 0.417 ( -11.982 11.982 11.982) 20.754 0.696 ( -20.133 20.133 20.133) 34.872 3.034 ( 1.244 -1.244 -1.244) 2.154 3.034 ( 1.244 -1.244 -1.244) 2.154 3.069 ( -0.778 0.778 0.778) 1.348 3.445 ( -0.600 0.600 0.600) 1.039 3.445 ( -0.600 0.600 0.600) 1.039 5.072 ( 2.815 -2.815 -2.815) 4.875 15.383 ( -1.283 1.283 1.283) 2.222 15.387 ( -1.509 1.509 1.509) 2.614 15.387 ( -1.509 1.509 1.509) 2.614 21.867 ( -0.686 0.686 0.686) 1.188 21.867 ( -0.686 0.686 0.686) 1.188 21.868 ( -0.760 0.760 0.760) 1.316 23.276 ( 0.214 -0.214 -0.214) 0.371 23.277 ( 0.137 -0.137 -0.137) 0.238 23.277 ( 0.137 -0.137 -0.137) 0.238 24.350 ( 0.465 -0.465 -0.465) 0.805 24.350 ( 0.465 -0.465 -0.465) 0.805 24.350 ( 0.445 -0.445 -0.445) 0.771 46.809 ( -0.089 0.089 0.089) 0.154 46.809 ( -0.089 0.089 0.089) 0.154 48.060 ( 2.543 -2.543 -2.543) 4.405 55.337 ( 1.231 -1.231 -1.231) 2.131 55.337 ( 1.231 -1.231 -1.231) 2.131 55.850 ( -0.198 0.198 0.198) 0.343 ======================= Grid point 2 (3/56) ======================= q-point: ( 0.18 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.45e-05 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.815 ( -11.161 11.161 11.161) 19.331 0.815 ( -11.161 11.161 11.161) 19.331 1.375 ( -19.379 19.379 19.379) 33.565 2.972 ( 2.286 -2.286 -2.286) 3.960 2.972 ( 2.286 -2.286 -2.286) 3.960 3.106 ( -1.348 1.348 1.348) 2.335 3.473 ( -0.940 0.940 0.940) 1.628 3.473 ( -0.940 0.940 0.940) 1.628 4.929 ( 5.539 -5.539 -5.539) 9.594 15.443 ( -2.150 2.150 2.150) 3.723 15.458 ( -2.527 2.527 2.527) 4.378 15.458 ( -2.527 2.527 2.527) 4.378 21.899 ( -1.157 1.157 1.157) 2.004 21.899 ( -1.157 1.157 1.157) 2.004 21.904 ( -1.277 1.277 1.277) 2.212 23.266 ( 0.361 -0.361 -0.361) 0.625 23.271 ( 0.235 -0.235 -0.235) 0.407 23.271 ( 0.235 -0.235 -0.235) 0.407 24.328 ( 0.783 -0.783 -0.783) 1.356 24.328 ( 0.783 -0.783 -0.783) 1.356 24.329 ( 0.749 -0.749 -0.749) 1.298 46.814 ( -0.176 0.176 0.176) 0.305 46.814 ( -0.176 0.176 0.176) 0.305 47.940 ( 4.274 -4.274 -4.274) 7.402 55.279 ( 2.093 -2.093 -2.093) 3.625 55.279 ( 2.093 -2.093 -2.093) 3.625 55.859 ( -0.312 0.312 0.312) 0.541 ======================= Grid point 3 (4/56) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.45e-05 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.175 ( -9.667 9.667 9.667) 16.744 1.175 ( -9.667 9.667 9.667) 16.744 2.017 ( -17.971 17.971 17.971) 31.126 2.880 ( 2.996 -2.996 -2.996) 5.190 2.880 ( 2.996 -2.996 -2.996) 5.190 3.157 ( -1.567 1.567 1.567) 2.714 3.506 ( -0.964 0.964 0.964) 1.669 3.506 ( -0.964 0.964 0.964) 1.669 4.696 ( 7.969 -7.969 -7.969) 13.802 15.522 ( -2.327 2.327 2.327) 4.031 15.551 ( -2.734 2.734 2.734) 4.735 15.551 ( -2.734 2.734 2.734) 4.735 21.942 ( -1.264 1.264 1.264) 2.189 21.942 ( -1.264 1.264 1.264) 2.189 21.951 ( -1.388 1.388 1.388) 2.404 23.252 ( 0.393 -0.393 -0.393) 0.680 23.262 ( 0.263 -0.263 -0.263) 0.455 23.262 ( 0.263 -0.263 -0.263) 0.455 24.299 ( 0.853 -0.853 -0.853) 1.477 24.299 ( 0.853 -0.853 -0.853) 1.477 24.302 ( 0.816 -0.816 -0.816) 1.413 46.821 ( -0.230 0.230 0.230) 0.398 46.821 ( -0.230 0.230 0.230) 0.398 47.783 ( 4.643 -4.643 -4.643) 8.041 55.201 ( 2.309 -2.309 -2.309) 4.000 55.201 ( 2.309 -2.309 -2.309) 4.000 55.870 ( -0.312 0.312 0.312) 0.540 ======================= Grid point 4 (5/56) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.45e-05 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.467 ( -7.137 7.137 7.137) 12.361 1.467 ( -7.137 7.137 7.137) 12.361 2.592 ( -15.137 15.137 15.137) 26.218 2.775 ( 2.987 -2.987 -2.987) 5.173 2.775 ( 2.987 -2.987 -2.987) 5.173 3.211 ( -1.561 1.561 1.561) 2.704 3.536 ( -0.710 0.710 0.710) 1.231 3.536 ( -0.710 0.710 0.710) 1.231 4.393 ( 9.424 -9.424 -9.424) 16.322 15.594 ( -1.769 1.769 1.769) 3.063 15.635 ( -2.076 2.076 2.076) 3.595 15.635 ( -2.076 2.076 2.076) 3.595 21.981 ( -0.969 0.969 0.969) 1.679 21.981 ( -0.969 0.969 0.969) 1.679 21.994 ( -1.058 1.058 1.058) 1.833 23.240 ( 0.300 -0.300 -0.300) 0.520 23.254 ( 0.206 -0.206 -0.206) 0.356 23.254 ( 0.206 -0.206 -0.206) 0.356 24.272 ( 0.652 -0.652 -0.652) 1.129 24.272 ( 0.652 -0.652 -0.652) 1.129 24.276 ( 0.623 -0.623 -0.623) 1.079 46.828 ( -0.202 0.202 0.202) 0.351 46.828 ( -0.202 0.202 0.202) 0.351 47.639 ( 3.540 -3.540 -3.540) 6.132 55.129 ( 1.786 -1.786 -1.786) 3.094 55.129 ( 1.786 -1.786 -1.786) 3.094 55.880 ( -0.219 0.219 0.219) 0.379 ======================= Grid point 5 (6/56) ======================= q-point: ( 0.45 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.45e-05 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.643 ( -2.825 2.825 2.825) 4.893 1.643 ( -2.825 2.825 2.825) 4.893 2.694 ( 1.416 -1.416 -1.416) 2.452 2.694 ( 1.416 -1.416 -1.416) 2.452 2.993 ( -6.693 6.693 6.693) 11.592 3.273 ( -2.116 2.116 2.116) 3.665 3.553 ( -0.261 0.261 0.261) 0.452 3.553 ( -0.261 0.261 0.261) 0.452 4.097 ( 6.324 -6.324 -6.324) 10.953 15.637 ( -0.658 0.658 0.658) 1.139 15.686 ( -0.771 0.771 0.771) 1.336 15.686 ( -0.771 0.771 0.771) 1.336 22.005 ( -0.362 0.362 0.362) 0.627 22.005 ( -0.362 0.362 0.362) 0.627 22.020 ( -0.394 0.394 0.394) 0.683 23.233 ( 0.112 -0.112 -0.112) 0.194 23.248 ( 0.078 -0.078 -0.078) 0.135 23.248 ( 0.078 -0.078 -0.078) 0.135 24.257 ( 0.243 -0.243 -0.243) 0.421 24.257 ( 0.243 -0.243 -0.243) 0.421 24.261 ( 0.232 -0.232 -0.232) 0.403 46.834 ( -0.082 0.082 0.082) 0.141 46.834 ( -0.082 0.082 0.082) 0.141 47.553 ( 1.319 -1.319 -1.319) 2.284 55.086 ( 0.671 -0.671 -0.671) 1.162 55.086 ( 0.671 -0.671 -0.671) 1.162 55.885 ( -0.077 0.077 0.077) 0.134 ======================= Grid point 12 (7/56) ======================= q-point: ( 0.09 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.45e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.395 ( -0.000 0.000 17.334) 17.334 0.395 ( -0.000 0.000 17.334) 17.334 0.893 ( -0.000 0.000 38.388) 38.388 2.994 ( 0.000 -0.000 -5.273) 5.273 3.036 ( 0.000 -0.000 -1.827) 1.827 3.036 ( 0.000 -0.000 -1.827) 1.827 3.443 ( -0.000 0.000 0.817) 0.817 3.443 ( -0.000 0.000 0.817) 0.817 5.090 ( 0.000 -0.000 -2.725) 2.725 15.382 ( -0.000 0.000 1.832) 1.832 15.382 ( -0.000 0.000 1.832) 1.832 15.418 ( -0.000 0.000 4.911) 4.911 21.863 ( -0.000 0.000 0.688) 0.688 21.863 ( -0.000 0.000 0.688) 0.688 21.889 ( -0.000 0.000 2.893) 2.893 23.272 ( 0.000 -0.000 -0.624) 0.624 23.277 ( 0.000 -0.000 -0.178) 0.178 23.277 ( 0.000 -0.000 -0.178) 0.178 24.347 ( 0.000 -0.000 -0.916) 0.916 24.347 ( 0.000 -0.000 -0.916) 0.916 24.347 ( 0.000 -0.000 -0.922) 0.922 46.780 ( 0.000 -0.000 -2.371) 2.371 46.780 ( 0.000 -0.000 -2.371) 2.371 48.051 ( 0.000 -0.000 -4.796) 4.796 55.350 ( 0.000 -0.000 -0.727) 0.727 55.356 ( 0.000 -0.000 -0.120) 0.120 55.852 ( -0.000 0.000 0.463) 0.463 ======================= Grid point 13 (8/56) ======================= q-point: ( 0.18 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.45e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.691 ( -7.865 7.865 14.537) 18.304 0.747 ( -10.862 10.862 14.787) 21.321 1.393 ( -6.391 6.391 34.217) 35.390 2.918 ( 0.096 -0.096 -7.555) 7.556 2.994 ( 1.222 -1.222 -3.009) 3.470 3.062 ( -3.498 3.498 -2.072) 5.363 3.462 ( -0.527 0.527 1.309) 1.506 3.463 ( -0.648 0.648 0.940) 1.313 4.992 ( 4.622 -4.622 -4.446) 7.906 15.423 ( -1.397 1.397 2.447) 3.145 15.426 ( -1.657 1.657 2.437) 3.381 15.492 ( -0.563 0.563 6.549) 6.598 21.882 ( -0.802 0.802 0.935) 1.470 21.883 ( -0.872 0.872 0.936) 1.548 21.930 ( -0.118 0.118 3.875) 3.878 23.263 ( 0.071 -0.071 -0.833) 0.839 23.273 ( 0.195 -0.195 -0.250) 0.372 23.273 ( 0.148 -0.148 -0.243) 0.321 24.330 ( 0.401 -0.401 -1.242) 1.366 24.330 ( 0.396 -0.396 -1.228) 1.350 24.331 ( 0.358 -0.358 -1.225) 1.325 46.758 ( -0.918 0.918 -3.178) 3.433 46.786 ( -2.538 2.538 -2.894) 4.610 47.952 ( 2.450 -2.450 -7.047) 7.852 55.315 ( 3.001 -3.001 0.075) 4.245 55.322 ( 1.609 -1.609 -0.977) 2.476 55.860 ( -0.119 0.119 0.663) 0.684 ======================= Grid point 14 (9/56) ======================= q-point: ( 0.27 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.45e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.041 ( -9.034 9.034 11.894) 17.455 1.155 ( -9.372 9.372 14.959) 19.986 1.940 ( -10.165 10.165 27.552) 31.077 2.820 ( 0.078 -0.078 -9.176) 9.177 2.915 ( 2.121 -2.121 -3.979) 4.982 3.132 ( -3.617 3.617 -0.205) 5.119 3.488 ( -0.905 0.905 0.164) 1.291 3.493 ( -0.724 0.724 1.489) 1.807 4.787 ( 7.548 -7.548 -6.873) 12.696 15.495 ( -2.170 2.170 2.601) 4.023 15.506 ( -2.634 2.634 2.549) 4.514 15.584 ( -0.583 0.583 6.837) 6.887 21.918 ( -1.295 1.295 0.997) 2.085 21.921 ( -1.399 1.399 1.005) 2.220 21.978 ( 0.021 -0.021 4.077) 4.077 23.251 ( 0.101 -0.101 -0.849) 0.861 23.264 ( 0.287 -0.287 -0.303) 0.506 23.266 ( 0.239 -0.239 -0.262) 0.428 24.303 ( 0.589 -0.589 -1.315) 1.557 24.303 ( 0.595 -0.595 -1.297) 1.546 24.305 ( 0.545 -0.545 -1.290) 1.503 46.751 ( -1.770 1.770 -3.350) 4.182 46.814 ( -2.227 2.227 -2.052) 3.759 47.793 ( 3.224 -3.224 -8.730) 9.849 55.239 ( 3.556 -3.556 0.313) 5.039 55.260 ( 2.680 -2.680 -1.030) 3.928 55.871 ( -0.134 0.134 0.709) 0.734 ======================= Grid point 15 (10/56) ======================= q-point: ( 0.36 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.45e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.360 ( -7.826 7.826 9.774) 14.766 1.499 ( -5.354 5.354 15.095) 16.887 2.461 ( -11.050 11.050 18.081) 23.898 2.720 ( -0.962 0.962 -7.444) 7.567 2.810 ( 2.558 -2.558 -4.651) 5.893 3.215 ( -2.211 2.211 2.647) 4.097 3.508 ( -1.511 1.511 -1.293) 2.498 3.526 ( -0.645 0.645 1.400) 1.671 4.497 ( 9.510 -9.510 -9.263) 16.331 15.573 ( -2.055 2.055 2.278) 3.693 15.595 ( -2.626 2.626 2.144) 4.287 15.665 ( -0.081 0.081 5.681) 5.682 21.959 ( -1.324 1.324 0.845) 2.055 21.965 ( -1.414 1.414 0.873) 2.183 22.017 ( 0.366 -0.366 3.432) 3.471 23.240 ( 0.089 -0.089 -0.652) 0.664 23.254 ( 0.233 -0.233 -0.330) 0.467 23.257 ( 0.244 -0.244 -0.226) 0.413 24.276 ( 0.520 -0.520 -1.112) 1.333 24.276 ( 0.532 -0.532 -1.099) 1.332 24.279 ( 0.483 -0.483 -1.097) 1.292 46.762 ( -2.276 2.276 -2.839) 4.293 46.837 ( -1.195 1.195 -0.842) 1.888 47.622 ( 2.126 -2.126 -9.542) 10.005 55.169 ( 3.202 -3.202 1.325) 4.719 55.183 ( 2.870 -2.870 -0.863) 4.150 55.881 ( -0.066 0.066 0.617) 0.624 ======================= Grid point 16 (11/56) ======================= q-point: ( 0.45 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.45e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.605 ( -4.513 4.513 7.435) 9.799 1.723 ( 0.053 -0.053 12.282) 12.282 2.588 ( -2.533 2.533 -9.134) 9.812 2.703 ( 1.774 -1.774 -4.703) 5.330 2.946 ( -8.623 8.623 12.695) 17.603 3.274 ( 0.746 -0.746 3.056) 3.234 3.550 ( -3.296 3.296 1.001) 4.768 3.552 ( -0.304 0.304 1.160) 1.237 4.161 ( 8.982 -8.982 -10.711) 16.616 15.633 ( -1.076 1.076 1.597) 2.206 15.666 ( -1.646 1.646 1.357) 2.694 15.711 ( 0.754 -0.754 3.441) 3.602 21.993 ( -0.879 0.879 0.528) 1.350 22.001 ( -0.892 0.892 0.600) 1.397 22.036 ( 0.788 -0.788 2.125) 2.400 23.233 ( 0.035 -0.035 -0.318) 0.322 23.247 ( 0.052 -0.052 -0.303) 0.312 23.250 ( 0.155 -0.155 -0.143) 0.262 24.256 ( 0.214 -0.214 -0.697) 0.760 24.257 ( 0.227 -0.227 -0.698) 0.768 24.261 ( 0.191 -0.191 -0.707) 0.757 46.788 ( -2.237 2.237 -1.813) 3.647 46.845 ( 0.052 -0.052 -0.212) 0.224 47.496 ( -0.676 0.676 -8.940) 8.991 55.117 ( 2.085 -2.085 -0.528) 2.995 55.129 ( 2.360 -2.360 3.001) 4.488 55.887 ( 0.048 -0.048 0.455) 0.460 ======================= Grid point 17 (12/56) ======================= q-point: (-0.45 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.45e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.711 ( 1.441 -1.441 3.977) 4.469 1.753 ( 6.026 -6.026 4.962) 9.862 2.584 ( -4.703 4.703 -5.495) 8.628 2.645 ( -1.212 1.212 -3.312) 3.729 3.133 ( 5.133 -5.133 4.066) 8.320 3.232 ( -1.336 1.336 -4.303) 4.700 3.564 ( 0.251 -0.251 0.860) 0.930 3.638 ( 3.665 -3.665 4.791) 7.058 3.977 ( -5.586 5.586 -3.278) 8.553 15.654 ( 0.496 -0.496 0.755) 1.031 15.696 ( -0.011 0.011 0.430) 0.430 15.708 ( 1.616 -1.616 0.831) 2.431 22.009 ( -0.098 0.098 0.153) 0.206 22.015 ( 0.222 -0.222 0.351) 0.471 22.030 ( 0.940 -0.940 0.499) 1.420 23.231 ( -0.077 0.077 -0.006) 0.109 23.245 ( -0.166 0.166 -0.179) 0.296 23.247 ( -0.004 0.004 -0.042) 0.042 24.251 ( -0.224 0.224 -0.219) 0.385 24.251 ( -0.230 0.230 -0.203) 0.384 24.256 ( -0.237 0.237 -0.242) 0.413 46.819 ( -1.638 1.638 -0.592) 2.391 46.827 ( 0.779 -0.779 -1.284) 1.691 47.462 ( -3.975 3.975 -6.088) 8.286 55.082 ( 0.548 -0.548 -0.137) 0.787 55.132 ( 1.302 -1.302 4.706) 5.053 55.889 ( 0.185 -0.185 0.284) 0.386 ======================= Grid point 18 (13/56) ======================= q-point: (-0.36 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.45e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.583 ( 9.723 -9.723 -1.824) 13.871 1.627 ( 7.613 -7.613 0.156) 10.767 2.635 ( -1.658 1.658 -5.330) 5.823 2.687 ( -4.243 4.243 -1.118) 6.104 2.854 ( 11.086 -11.086 -5.745) 16.698 3.253 ( 0.926 -0.926 1.757) 2.192 3.542 ( 2.840 -2.840 -2.064) 4.516 3.560 ( 0.880 -0.880 0.553) 1.362 4.249 ( -11.681 11.681 6.505) 17.754 15.626 ( 2.173 -2.173 -0.288) 3.087 15.661 ( 2.230 -2.230 -1.041) 3.321 15.676 ( 1.768 -1.768 -0.355) 2.525 21.993 ( 1.476 -1.476 -0.479) 2.141 22.001 ( 0.771 -0.771 -0.152) 1.101 22.013 ( 0.870 -0.870 -0.241) 1.253 23.236 ( -0.247 0.247 0.160) 0.384 23.250 ( -0.178 0.178 0.041) 0.256 23.250 ( -0.311 0.311 0.018) 0.440 24.262 ( -0.676 0.676 0.184) 0.973 24.262 ( -0.674 0.674 0.210) 0.976 24.266 ( -0.665 0.665 0.152) 0.952 46.787 ( 0.238 -0.238 -3.252) 3.270 46.846 ( -0.688 0.688 0.441) 1.068 47.534 ( -6.161 6.161 -2.130) 8.970 55.090 ( -1.237 1.237 0.182) 1.759 55.174 ( 0.315 -0.315 5.716) 5.733 55.886 ( 0.327 -0.327 0.132) 0.481 ======================= Grid point 19 (14/56) ======================= q-point: (-0.27 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.45e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.291 ( 11.735 -11.735 -5.647) 17.531 1.393 ( 11.451 -11.451 -1.953) 16.311 2.276 ( 17.885 -17.885 -10.653) 27.445 2.790 ( -4.940 4.940 0.017) 6.987 2.813 ( -4.078 4.078 -0.734) 5.814 3.223 ( 3.370 -3.370 2.250) 5.270 3.481 ( 0.070 -0.070 -3.247) 3.248 3.538 ( 1.390 -1.390 0.272) 1.985 4.577 ( -10.105 10.105 6.213) 15.582 15.554 ( 2.948 -2.948 -1.570) 4.454 15.588 ( 2.891 -2.891 -1.217) 4.266 15.612 ( 3.137 -3.137 -0.752) 4.499 21.947 ( 1.520 -1.520 -1.160) 2.442 21.972 ( 1.450 -1.450 -0.292) 2.071 21.981 ( 1.548 -1.548 -0.332) 2.215 23.246 ( -0.409 0.409 0.181) 0.606 23.256 ( -0.306 0.306 0.078) 0.440 23.259 ( -0.346 0.346 0.168) 0.517 24.284 ( -0.985 0.985 0.382) 1.445 24.285 ( -0.975 0.975 0.411) 1.439 24.288 ( -0.955 0.955 0.348) 1.394 46.750 ( -0.903 0.903 -4.185) 4.375 46.859 ( 0.267 -0.267 0.960) 1.032 47.679 ( -6.947 6.947 0.662) 9.847 55.139 ( -2.667 2.667 0.327) 3.785 55.241 ( -0.365 0.365 5.487) 5.511 55.877 ( 0.441 -0.441 0.009) 0.624 ======================= Grid point 20 (15/56) ======================= q-point: (-0.18 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.45e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.933 ( 12.988 -12.988 -6.744) 19.567 1.077 ( 13.801 -13.801 -2.161) 19.636 1.717 ( 21.559 -21.559 -7.112) 31.307 2.899 ( -4.161 4.161 -1.205) 6.006 2.899 ( -4.261 4.261 0.249) 6.031 3.164 ( 3.317 -3.317 1.212) 4.845 3.454 ( -0.192 0.192 -2.024) 2.043 3.505 ( 1.600 -1.600 0.057) 2.264 4.839 ( -7.653 7.653 3.777) 11.463 15.468 ( 2.712 -2.712 -1.536) 4.131 15.505 ( 3.251 -3.251 -0.764) 4.661 15.524 ( 3.664 -3.664 -0.623) 5.218 21.902 ( 1.250 -1.250 -0.973) 2.018 21.932 ( 1.722 -1.722 -0.234) 2.446 21.938 ( 1.848 -1.848 -0.251) 2.626 23.258 ( -0.478 0.478 0.112) 0.685 23.264 ( -0.346 0.346 0.062) 0.493 23.268 ( -0.296 0.296 0.168) 0.451 24.313 ( -1.054 1.054 0.314) 1.523 24.313 ( -1.039 1.039 0.337) 1.507 24.315 ( -1.015 1.015 0.288) 1.464 46.737 ( -1.729 1.729 -3.250) 4.067 46.855 ( 0.908 -0.908 0.799) 1.512 47.849 ( -6.475 6.475 1.373) 9.259 55.212 ( -3.271 3.271 0.258) 4.633 55.307 ( -0.645 0.645 3.674) 3.786 55.866 ( 0.473 -0.473 -0.054) 0.672 ======================= Grid point 21 (16/56) ======================= q-point: (-0.09 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.45e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.577 ( 13.382 -13.382 0.000) 18.925 0.727 ( 15.285 -15.285 0.000) 21.617 1.149 ( 23.995 -23.995 0.000) 33.934 2.975 ( -3.242 3.242 0.000) 4.585 2.985 ( -3.022 3.022 0.000) 4.274 3.106 ( 2.265 -2.265 0.000) 3.203 3.443 ( 0.141 -0.141 0.000) 0.200 3.470 ( 1.393 -1.393 0.000) 1.971 5.007 ( -5.032 5.032 0.000) 7.116 15.405 ( 1.936 -1.936 0.000) 2.738 15.430 ( 2.786 -2.786 0.000) 3.940 15.440 ( 3.171 -3.171 0.000) 4.484 21.872 ( 0.809 -0.809 0.000) 1.144 21.893 ( 1.501 -1.501 0.000) 2.122 21.896 ( 1.619 -1.619 0.000) 2.290 23.269 ( -0.417 0.417 0.000) 0.589 23.272 ( -0.291 0.291 0.000) 0.411 23.275 ( -0.198 0.198 0.000) 0.280 24.337 ( -0.861 0.861 0.000) 1.218 24.337 ( -0.846 0.846 0.000) 1.196 24.338 ( -0.827 0.827 0.000) 1.169 46.758 ( -1.821 1.821 0.000) 2.575 46.837 ( 1.064 -1.064 0.000) 1.505 47.990 ( -4.857 4.857 0.000) 6.869 55.286 ( -2.884 2.884 0.000) 4.078 55.345 ( -0.590 0.590 0.000) 0.835 55.856 ( 0.384 -0.384 0.000) 0.543 ======================= Grid point 24 (17/56) ======================= q-point: ( 0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.45e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.793 ( -0.000 0.000 17.489) 17.489 0.793 ( -0.000 0.000 17.489) 17.489 1.741 ( -0.000 0.000 35.553) 35.553 2.822 ( 0.000 -0.000 -9.569) 9.569 2.962 ( 0.000 -0.000 -4.850) 4.850 2.962 ( 0.000 -0.000 -4.850) 4.850 3.477 ( -0.000 0.000 2.177) 2.177 3.477 ( -0.000 0.000 2.177) 2.177 4.993 ( 0.000 -0.000 -5.804) 5.804 15.439 ( -0.000 0.000 3.027) 3.027 15.439 ( -0.000 0.000 3.027) 3.027 15.572 ( -0.000 0.000 8.181) 8.181 21.885 ( -0.000 0.000 1.199) 1.199 21.885 ( -0.000 0.000 1.199) 1.199 21.980 ( -0.000 0.000 4.853) 4.853 23.252 ( 0.000 -0.000 -1.051) 1.051 23.272 ( 0.000 -0.000 -0.313) 0.313 23.272 ( 0.000 -0.000 -0.313) 0.313 24.318 ( 0.000 -0.000 -1.550) 1.550 24.318 ( 0.000 -0.000 -1.539) 1.539 24.318 ( 0.000 -0.000 -1.545) 1.545 46.705 ( 0.000 -0.000 -3.991) 3.991 46.705 ( 0.000 -0.000 -3.991) 3.991 47.885 ( 0.000 -0.000 -9.580) 9.580 55.328 ( 0.000 -0.000 -1.224) 1.224 55.363 ( -0.000 0.000 0.910) 0.910 55.868 ( -0.000 0.000 0.964) 0.964 ======================= Grid point 25 (18/56) ======================= q-point: ( 0.27 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.45e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( -4.507 4.507 16.183) 17.393 1.105 ( -8.771 8.771 16.290) 20.475 2.160 ( -2.244 2.244 32.198) 32.354 2.703 ( 0.002 -0.002 -10.936) 10.936 2.888 ( 0.783 -0.783 -6.311) 6.408 2.970 ( -5.748 5.748 -5.924) 10.058 3.500 ( 0.407 -0.407 2.256) 2.328 3.507 ( -0.171 0.171 2.511) 2.523 4.858 ( 4.996 -4.996 -7.440) 10.260 15.489 ( -1.180 1.180 3.137) 3.553 15.492 ( -1.419 1.419 3.127) 3.715 15.669 ( 0.103 -0.103 8.483) 8.484 21.908 ( -0.699 0.699 1.274) 1.612 21.909 ( -0.772 0.772 1.274) 1.678 22.035 ( 0.269 -0.269 5.058) 5.073 23.240 ( -0.023 0.023 -1.094) 1.095 23.266 ( 0.183 -0.183 -0.341) 0.428 23.266 ( 0.122 -0.122 -0.336) 0.378 24.296 ( 0.284 -0.284 -1.623) 1.672 24.297 ( 0.275 -0.275 -1.606) 1.653 24.297 ( 0.230 -0.230 -1.613) 1.645 46.672 ( -1.239 1.239 -4.167) 4.520 46.700 ( -3.342 3.342 -4.298) 6.389 47.739 ( 2.081 -2.081 -11.305) 11.682 55.295 ( 1.511 -1.511 -1.276) 2.489 55.340 ( 3.099 -3.099 2.123) 4.870 55.880 ( 0.017 -0.017 1.058) 1.058 ======================= Grid point 26 (19/56) ======================= q-point: ( 0.36 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.45e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.341 ( -5.712 5.712 14.075) 16.229 1.506 ( -9.371 9.371 15.642) 20.501 2.523 ( -0.347 0.347 7.599) 7.615 2.617 ( -3.644 3.644 7.075) 8.752 2.785 ( 1.304 -1.304 -7.370) 7.597 3.074 ( -8.580 8.580 -4.920) 13.093 3.503 ( 1.222 -1.222 1.368) 2.205 3.539 ( -0.155 0.155 2.363) 2.373 4.606 ( 8.523 -8.523 -9.121) 15.115 15.558 ( -1.734 1.734 2.759) 3.692 15.568 ( -2.143 2.143 2.720) 4.072 15.751 ( 0.809 -0.809 7.376) 7.464 21.943 ( -1.078 1.078 1.122) 1.893 21.946 ( -1.194 1.194 1.128) 2.030 22.078 ( 0.830 -0.830 4.427) 4.580 23.230 ( -0.115 0.115 -0.942) 0.956 23.256 ( 0.276 -0.276 -0.324) 0.507 23.259 ( 0.184 -0.184 -0.300) 0.397 24.271 ( 0.334 -0.334 -1.419) 1.496 24.272 ( 0.341 -0.341 -1.409) 1.489 24.274 ( 0.287 -0.287 -1.421) 1.477 46.669 ( -2.434 2.434 -3.658) 5.022 46.745 ( -4.272 4.272 -3.428) 6.947 47.547 ( 2.573 -2.573 -12.345) 12.870 55.234 ( 2.473 -2.473 -1.106) 3.668 55.288 ( 4.025 -4.025 3.639) 6.755 55.890 ( 0.091 -0.091 0.943) 0.952 ======================= Grid point 27 (20/56) ======================= q-point: ( 0.45 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.45e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.612 ( -4.550 4.550 11.956) 13.578 1.849 ( -4.250 4.250 14.967) 16.129 2.431 ( -0.868 0.868 -10.618) 10.689 2.665 ( 1.277 -1.277 -7.966) 8.168 2.940 ( -4.820 4.820 16.472) 17.827 3.251 ( -9.232 9.232 0.342) 13.061 3.474 ( 1.156 -1.156 -0.835) 1.836 3.566 ( -0.034 0.034 1.923) 1.924 4.273 ( 10.540 -10.540 -10.367) 18.156 15.624 ( -1.471 1.471 2.025) 2.904 15.643 ( -1.944 1.944 1.941) 3.366 15.793 ( 1.881 -1.881 5.212) 5.852 21.979 ( -1.026 1.026 0.791) 1.653 21.985 ( -1.141 1.141 0.808) 1.805 22.095 ( 1.507 -1.507 3.157) 3.809 23.225 ( -0.238 0.238 -0.629) 0.714 23.247 ( 0.237 -0.237 -0.274) 0.433 23.252 ( 0.166 -0.166 -0.214) 0.318 24.251 ( 0.159 -0.159 -1.004) 1.028 24.251 ( 0.177 -0.177 -1.008) 1.039 24.254 ( 0.126 -0.126 -1.030) 1.046 46.698 ( -3.199 3.199 -2.630) 5.233 46.806 ( -3.153 3.153 -1.335) 4.655 47.360 ( 0.675 -0.675 -12.753) 12.788 55.164 ( 2.581 -2.581 -0.767) 3.729 55.248 ( 3.608 -3.608 4.967) 7.121 55.897 ( 0.176 -0.176 0.725) 0.767 ======================= Grid point 28 (21/56) ======================= q-point: ( 0.55 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.45e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.797 ( -0.458 0.458 9.046) 9.069 1.971 ( 5.460 -5.460 6.934) 10.377 2.411 ( -5.367 5.367 -3.585) 8.395 2.564 ( -0.640 0.640 -7.216) 7.272 3.152 ( -2.901 2.901 4.711) 6.247 3.318 ( 6.062 -6.062 1.582) 8.718 3.583 ( 0.231 -0.231 1.362) 1.400 3.617 ( -13.083 13.083 3.977) 18.925 3.913 ( 9.703 -9.703 -10.255) 17.131 15.665 ( -0.467 0.467 1.171) 1.344 15.694 ( -0.890 0.890 1.028) 1.625 15.783 ( 2.972 -2.972 2.651) 4.969 22.004 ( -0.560 0.560 0.400) 0.888 22.013 ( -0.631 0.631 0.433) 0.992 22.081 ( 2.085 -2.085 1.647) 3.378 23.226 ( -0.321 0.321 -0.234) 0.511 23.240 ( 0.048 -0.048 -0.232) 0.242 23.247 ( 0.069 -0.069 -0.109) 0.146 24.242 ( -0.168 0.168 -0.531) 0.582 24.242 ( -0.185 0.185 -0.511) 0.574 24.246 ( -0.204 0.204 -0.564) 0.634 46.750 ( -3.256 3.256 -1.406) 4.815 46.834 ( 0.401 -0.401 -0.494) 0.752 47.260 ( -4.442 4.442 -10.556) 12.284 55.106 ( 1.770 -1.770 -0.375) 2.531 55.239 ( 2.546 -2.546 5.629) 6.682 55.899 ( 0.264 -0.264 0.502) 0.626 ======================= Grid point 29 (22/56) ======================= q-point: (-0.36 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.45e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.809 ( 6.079 -6.079 3.980) 9.474 1.816 ( 10.024 -10.024 0.009) 14.176 2.535 ( -4.573 4.573 2.210) 6.834 2.559 ( -4.483 4.483 -3.662) 7.322 3.031 ( 10.428 -10.428 -7.866) 16.715 3.295 ( 0.164 -0.164 5.795) 5.800 3.585 ( 0.653 -0.653 0.802) 1.223 3.622 ( 6.925 -6.925 -5.646) 11.304 4.001 ( -14.800 14.800 3.926) 21.296 15.669 ( 1.010 -1.010 0.511) 1.517 15.704 ( 0.681 -0.681 0.256) 0.997 15.722 ( 3.679 -3.679 0.428) 5.220 22.012 ( 0.177 -0.177 0.084) 0.264 22.021 ( 0.244 -0.244 0.166) 0.383 22.040 ( 2.317 -2.317 0.336) 3.293 23.233 ( -0.239 0.239 0.106) 0.355 23.241 ( -0.326 0.326 -0.209) 0.506 23.247 ( -0.079 0.079 -0.023) 0.115 24.247 ( -0.581 0.581 -0.130) 0.832 24.248 ( -0.590 0.590 -0.100) 0.840 24.251 ( -0.596 0.596 -0.167) 0.859 46.779 ( 2.141 -2.141 -2.519) 3.939 46.808 ( -2.561 2.561 -0.367) 3.641 47.325 ( -8.205 8.205 -4.772) 12.546 55.080 ( 0.271 -0.271 -0.062) 0.388 55.258 ( 1.291 -1.291 5.158) 5.471 55.896 ( 0.367 -0.367 0.305) 0.602 ======================= Grid point 30 (23/56) ======================= q-point: (-0.27 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.45e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.545 ( 12.753 -12.753 -1.292) 18.082 1.637 ( 10.371 -10.371 0.414) 14.673 2.562 ( 11.697 -11.697 -0.405) 16.548 2.660 ( -5.914 5.914 -0.796) 8.401 2.727 ( 0.268 -0.268 -4.466) 4.482 3.335 ( 2.475 -2.475 4.681) 5.845 3.455 ( 2.109 -2.109 -4.862) 5.704 3.571 ( 1.143 -1.143 0.325) 1.649 4.363 ( -13.105 13.105 2.854) 18.751 15.624 ( 3.707 -3.707 0.122) 5.244 15.641 ( 2.560 -2.560 -0.619) 3.673 15.670 ( 2.272 -2.272 -0.132) 3.215 21.985 ( 2.332 -2.332 -0.185) 3.303 21.998 ( 0.958 -0.958 -0.059) 1.357 22.009 ( 1.009 -1.009 -0.085) 1.430 23.239 ( -0.277 0.277 0.089) 0.402 23.250 ( -0.506 0.506 -0.020) 0.716 23.250 ( -0.229 0.229 0.016) 0.324 24.265 ( -0.932 0.932 0.069) 1.320 24.266 ( -0.929 0.929 0.092) 1.318 24.268 ( -0.922 0.922 0.042) 1.305 46.711 ( 0.992 -0.992 -2.425) 2.802 46.853 ( -1.351 1.351 0.159) 1.918 47.493 ( -8.841 8.841 -1.011) 12.543 55.093 ( -1.431 1.431 0.075) 2.025 55.291 ( 0.187 -0.187 3.280) 3.291 55.889 ( 0.474 -0.474 0.123) 0.682 ======================= Grid point 31 (24/56) ======================= q-point: (-0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.45e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.221 ( 14.344 -14.344 0.000) 20.286 1.371 ( 12.633 -12.633 0.000) 17.866 2.150 ( 19.467 -19.467 0.000) 27.530 2.789 ( -5.408 5.408 0.000) 7.648 2.794 ( -4.287 4.287 0.000) 6.063 3.265 ( 4.619 -4.619 0.000) 6.533 3.429 ( -0.803 0.803 0.000) 1.136 3.542 ( 1.525 -1.525 0.000) 2.157 4.653 ( -10.553 10.553 0.000) 14.925 15.534 ( 3.668 -3.668 0.000) 5.187 15.575 ( 3.073 -3.073 0.000) 4.346 15.603 ( 3.382 -3.382 0.000) 4.783 21.934 ( 1.909 -1.909 0.000) 2.700 21.969 ( 1.537 -1.537 0.000) 2.174 21.977 ( 1.635 -1.635 0.000) 2.313 23.248 ( -0.426 0.426 0.000) 0.602 23.257 ( -0.329 0.329 0.000) 0.465 23.261 ( -0.434 0.434 0.000) 0.613 24.289 ( -1.108 1.108 0.000) 1.567 24.290 ( -1.098 1.098 0.000) 1.552 24.292 ( -1.078 1.078 0.000) 1.524 46.690 ( -0.567 0.567 0.000) 0.802 46.870 ( -0.053 0.053 0.000) 0.075 47.686 ( -8.150 8.150 0.000) 11.526 55.143 ( -2.758 2.758 0.000) 3.900 55.315 ( -0.486 0.486 0.000) 0.687 55.878 ( 0.530 -0.530 0.000) 0.749 ======================= Grid point 36 (25/56) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.45e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.191 ( -0.000 0.000 17.304) 17.304 1.191 ( -0.000 0.000 17.304) 17.304 2.508 ( -0.000 0.000 31.446) 31.446 2.573 ( 0.000 -0.000 -11.662) 11.662 2.813 ( 0.000 -0.000 -8.111) 8.111 2.813 ( 0.000 -0.000 -8.111) 8.111 3.537 ( -0.000 0.000 2.870) 2.870 3.537 ( -0.000 0.000 2.870) 2.870 4.821 ( 0.000 -0.000 -9.371) 9.371 15.512 ( -0.000 0.000 3.217) 3.217 15.512 ( -0.000 0.000 3.217) 3.217 15.771 ( -0.000 0.000 8.790) 8.790 21.915 ( -0.000 0.000 1.365) 1.365 21.915 ( -0.000 0.000 1.365) 1.365 22.099 ( -0.000 0.000 5.261) 5.261 23.227 ( 0.000 -0.000 -1.145) 1.145 23.264 ( 0.000 -0.000 -0.363) 0.363 23.264 ( 0.000 -0.000 -0.363) 0.363 24.280 ( 0.000 -0.000 -1.702) 1.702 24.281 ( 0.000 -0.000 -1.672) 1.672 24.281 ( 0.000 -0.000 -1.672) 1.672 46.607 ( 0.000 -0.000 -4.344) 4.344 46.607 ( 0.000 -0.000 -4.344) 4.344 47.627 ( 0.000 -0.000 -12.509) 12.509 55.298 ( 0.000 -0.000 -1.332) 1.332 55.403 ( -0.000 0.000 2.602) 2.602 55.894 ( -0.000 0.000 1.202) 1.202 ======================= Grid point 37 (26/56) ======================= q-point: ( 0.36 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.45e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.420 ( -2.736 2.736 16.300) 16.753 1.480 ( -7.491 7.491 16.333) 19.467 2.439 ( 0.180 -0.180 -11.436) 11.439 2.707 ( 0.420 -0.420 -9.399) 9.417 2.795 ( -6.914 6.914 -8.395) 12.888 2.853 ( -0.039 0.039 27.350) 27.350 3.558 ( 1.035 -1.035 2.569) 2.957 3.568 ( 0.087 -0.087 2.644) 2.646 4.648 ( 4.737 -4.737 -11.032) 12.907 15.559 ( -0.951 0.951 2.817) 3.122 15.562 ( -1.171 1.171 2.809) 3.260 15.859 ( 0.808 -0.808 7.702) 7.786 21.937 ( -0.576 0.576 1.220) 1.468 21.938 ( -0.652 0.652 1.222) 1.530 22.149 ( 0.685 -0.685 4.631) 4.732 23.215 ( -0.123 0.123 -1.006) 1.021 23.258 ( 0.162 -0.162 -0.332) 0.403 23.259 ( 0.090 -0.090 -0.328) 0.352 24.259 ( 0.143 -0.143 -1.493) 1.506 24.260 ( 0.144 -0.144 -1.473) 1.487 24.261 ( 0.104 -0.104 -1.484) 1.491 46.578 ( -1.582 1.582 -3.833) 4.438 46.603 ( -3.614 3.614 -3.930) 6.447 47.459 ( 1.989 -1.989 -12.428) 12.743 55.266 ( 1.397 -1.397 -1.169) 2.296 55.407 ( 2.421 -2.421 3.534) 4.920 55.905 ( 0.155 -0.155 1.087) 1.109 ======================= Grid point 38 (27/56) ======================= q-point: ( 0.45 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.45e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.672 ( -3.509 3.509 14.630) 15.448 1.857 ( -8.822 8.822 14.637) 19.233 2.307 ( 0.323 -0.323 -10.231) 10.241 2.582 ( 0.633 -0.633 -10.296) 10.335 2.919 ( -11.976 11.976 -7.965) 18.716 3.134 ( 0.396 -0.396 22.121) 22.128 3.544 ( 2.521 -2.521 1.974) 4.075 3.592 ( 0.215 -0.215 2.061) 2.083 4.366 ( 8.089 -8.089 -11.935) 16.531 15.615 ( -1.337 1.337 2.067) 2.801 15.624 ( -1.710 1.710 2.039) 3.164 15.903 ( 2.050 -2.050 5.578) 6.286 21.966 ( -0.862 0.862 0.883) 1.506 21.970 ( -0.985 0.985 0.890) 1.652 22.169 ( 1.566 -1.566 3.369) 4.032 23.210 ( -0.300 0.300 -0.720) 0.836 23.250 ( 0.243 -0.243 -0.255) 0.428 23.253 ( 0.127 -0.127 -0.240) 0.299 24.242 ( 0.090 -0.090 -1.074) 1.082 24.243 ( 0.109 -0.109 -1.073) 1.084 24.244 ( 0.060 -0.060 -1.096) 1.099 46.593 ( -3.035 3.035 -2.802) 5.126 46.675 ( -5.709 5.709 -2.493) 8.450 47.263 ( 2.908 -2.908 -11.504) 12.217 55.212 ( 2.271 -2.271 -0.834) 3.318 55.385 ( 3.274 -3.274 4.331) 6.340 55.911 ( 0.278 -0.278 0.809) 0.900 ======================= Grid point 39 (28/56) ======================= q-point: ( 0.55 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.45e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.896 ( -1.819 1.819 12.646) 12.905 2.104 ( 1.430 -1.430 2.024) 2.862 2.266 ( -6.335 6.335 1.646) 9.109 2.452 ( -0.188 0.188 -10.496) 10.500 3.131 ( -9.551 9.551 -1.577) 13.600 3.345 ( -3.467 3.467 9.221) 10.444 3.490 ( 3.755 -3.755 2.641) 5.930 3.605 ( 0.327 -0.327 1.317) 1.396 4.030 ( 9.217 -9.217 -10.492) 16.733 15.661 ( -1.017 1.017 1.186) 1.864 15.680 ( -1.439 1.439 1.141) 2.333 15.891 ( 3.338 -3.338 3.081) 5.637 21.994 ( -0.783 0.783 0.477) 1.206 22.000 ( -0.910 0.910 0.489) 1.376 22.154 ( 2.366 -2.366 1.873) 3.834 23.213 ( -0.473 0.473 -0.377) 0.767 23.242 ( 0.217 -0.217 -0.160) 0.347 23.248 ( 0.100 -0.100 -0.131) 0.193 24.232 ( -0.123 0.123 -0.580) 0.605 24.233 ( -0.094 0.094 -0.598) 0.613 24.235 ( -0.141 0.141 -0.630) 0.661 46.648 ( -3.897 3.897 -1.573) 5.731 46.795 ( -5.087 5.087 0.591) 7.219 47.082 ( 1.084 -1.084 -10.516) 10.627 55.150 ( 2.351 -2.351 -0.444) 3.354 55.362 ( 3.004 -3.004 4.183) 5.963 55.912 ( 0.329 -0.329 0.506) 0.688 ======================= Grid point 40 (29/56) ======================= q-point: (-0.36 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.45e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.988 ( 5.860 -5.860 -2.106) 8.551 1.990 ( 4.453 -4.453 6.452) 9.016 2.400 ( -4.643 4.643 -5.807) 8.766 2.470 ( -5.456 5.456 4.712) 9.041 3.170 ( 6.604 -6.604 -1.163) 9.412 3.407 ( 2.695 -2.695 5.859) 6.989 3.585 ( -7.308 7.308 -7.433) 12.731 3.606 ( 0.495 -0.495 0.583) 0.911 3.799 ( -0.096 0.096 0.504) 0.522 15.684 ( -0.104 0.104 0.431) 0.455 15.711 ( -0.447 0.447 0.382) 0.739 15.825 ( 4.273 -4.273 0.988) 6.123 22.011 ( -0.364 0.364 0.148) 0.536 22.020 ( -0.453 0.453 0.161) 0.661 22.107 ( 2.837 -2.837 0.614) 4.059 23.223 ( -0.583 0.583 -0.085) 0.829 23.237 ( 0.093 -0.093 -0.087) 0.158 23.246 ( 0.015 -0.015 -0.041) 0.046 24.234 ( -0.402 0.402 -0.198) 0.602 24.234 ( -0.425 0.425 -0.175) 0.626 24.236 ( -0.436 0.436 -0.226) 0.657 46.727 ( -3.860 3.860 -0.529) 5.484 46.828 ( 3.315 -3.315 -0.059) 4.689 47.071 ( -8.744 8.744 -4.834) 13.277 55.100 ( 1.579 -1.579 -0.133) 2.237 55.343 ( 2.121 -2.121 2.701) 4.036 55.908 ( 0.364 -0.364 0.237) 0.566 ======================= Grid point 41 (30/56) ======================= q-point: (-0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.45e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.800 ( 9.727 -9.727 0.000) 13.756 1.861 ( 8.592 -8.592 0.000) 12.151 2.510 ( -6.494 6.494 0.000) 9.184 2.606 ( -4.115 4.115 0.000) 5.820 2.906 ( 13.358 -13.358 0.000) 18.891 3.408 ( 0.952 -0.952 0.000) 1.346 3.499 ( 4.680 -4.680 0.000) 6.618 3.595 ( 0.784 -0.784 0.000) 1.108 4.057 ( -14.585 14.585 0.000) 20.626 15.675 ( 1.085 -1.085 0.000) 1.534 15.707 ( 0.938 -0.938 0.000) 1.327 15.727 ( 4.562 -4.562 0.000) 6.452 22.013 ( 0.280 -0.280 0.000) 0.396 22.023 ( 0.253 -0.253 0.000) 0.357 22.044 ( 2.831 -2.831 0.000) 4.003 23.236 ( -0.076 0.076 0.000) 0.107 23.236 ( -0.611 0.611 0.000) 0.863 23.246 ( -0.108 0.108 0.000) 0.152 24.246 ( -0.715 0.715 0.000) 1.011 24.247 ( -0.723 0.723 0.000) 1.023 24.249 ( -0.730 0.730 0.000) 1.032 46.743 ( 2.964 -2.964 0.000) 4.191 46.804 ( -2.905 2.905 0.000) 4.109 47.269 ( -9.809 9.809 0.000) 13.872 55.079 ( 0.167 -0.167 0.000) 0.236 55.323 ( 1.047 -1.047 0.000) 1.480 55.900 ( 0.425 -0.425 0.000) 0.600 ======================= Grid point 48 (31/56) ======================= q-point: ( 0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.45e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.578 ( -0.000 0.000 16.365) 16.365 1.578 ( -0.000 0.000 16.365) 16.365 2.317 ( 0.000 -0.000 -10.086) 10.086 2.596 ( 0.000 -0.000 -10.753) 10.753 2.596 ( 0.000 -0.000 -10.753) 10.753 3.173 ( -0.000 0.000 26.672) 26.672 3.598 ( -0.000 0.000 2.318) 2.318 3.598 ( -0.000 0.000 2.318) 2.318 4.563 ( 0.000 -0.000 -13.256) 13.256 15.578 ( -0.000 0.000 2.402) 2.402 15.578 ( -0.000 0.000 2.402) 2.402 15.953 ( -0.000 0.000 6.635) 6.635 21.944 ( -0.000 0.000 1.085) 1.085 21.944 ( -0.000 0.000 1.085) 1.085 22.208 ( -0.000 0.000 4.003) 4.003 23.203 ( 0.000 -0.000 -0.875) 0.875 23.256 ( 0.000 -0.000 -0.293) 0.293 23.256 ( 0.000 -0.000 -0.293) 0.293 24.245 ( 0.000 -0.000 -1.305) 1.305 24.246 ( 0.000 -0.000 -1.273) 1.273 24.246 ( 0.000 -0.000 -1.273) 1.273 46.517 ( 0.000 -0.000 -3.318) 3.318 46.517 ( 0.000 -0.000 -3.318) 3.318 47.348 ( 0.000 -0.000 -10.937) 10.937 55.270 ( 0.000 -0.000 -1.017) 1.017 55.472 ( -0.000 0.000 3.073) 3.073 55.920 ( -0.000 0.000 0.982) 0.982 ======================= Grid point 49 (32/56) ======================= q-point: ( 0.45 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.45e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.782 ( -1.855 1.855 15.083) 15.309 1.838 ( -6.372 6.372 14.526) 17.095 2.211 ( 0.280 -0.280 -7.668) 7.678 2.465 ( 0.232 -0.232 -11.538) 11.543 2.565 ( -8.291 8.291 -10.745) 15.904 3.435 ( 2.310 -2.310 22.572) 22.808 3.610 ( 1.072 -1.072 2.177) 2.653 3.619 ( 0.217 -0.217 1.634) 1.663 4.354 ( 4.018 -4.018 -14.598) 15.665 15.611 ( -0.784 0.784 1.645) 1.984 15.614 ( -0.990 0.990 1.640) 2.156 16.002 ( 1.335 -1.335 4.536) 4.914 21.960 ( -0.474 0.474 0.748) 1.005 21.961 ( -0.553 0.553 0.750) 1.083 22.235 ( 1.002 -1.002 2.745) 3.089 23.197 ( -0.200 0.200 -0.598) 0.661 23.251 ( 0.142 -0.142 -0.206) 0.288 23.252 ( 0.063 -0.063 -0.204) 0.223 24.231 ( 0.025 -0.025 -0.890) 0.890 24.233 ( 0.044 -0.044 -0.874) 0.876 24.233 ( 0.018 -0.018 -0.881) 0.881 46.506 ( -1.840 1.840 -2.280) 3.459 46.530 ( -3.869 3.869 -2.289) 5.931 47.212 ( 2.192 -2.192 -8.275) 8.837 55.245 ( 1.305 -1.305 -0.693) 1.971 55.484 ( 1.720 -1.720 2.756) 3.676 55.926 ( 0.248 -0.248 0.682) 0.767 ======================= Grid point 50 (33/56) ======================= q-point: ( 0.55 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.45e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.998 ( -2.592 2.592 13.441) 13.931 2.116 ( -0.835 0.835 0.593) 1.321 2.157 ( -5.788 5.788 3.618) 8.950 2.323 ( 0.443 -0.443 -11.947) 11.963 2.740 ( -15.459 15.459 -6.150) 22.710 3.527 ( 4.501 -4.501 6.106) 8.821 3.626 ( 0.378 -0.378 0.799) 0.962 3.635 ( 3.512 -3.512 10.908) 11.985 4.071 ( 6.008 -6.008 -12.817) 15.378 15.648 ( -1.107 1.107 0.762) 1.741 15.657 ( -1.461 1.461 0.752) 2.199 15.993 ( 2.776 -2.776 2.067) 4.437 21.981 ( -0.725 0.725 0.335) 1.079 21.984 ( -0.853 0.853 0.338) 1.253 22.224 ( 2.002 -2.002 1.254) 3.096 23.199 ( -0.409 0.409 -0.268) 0.637 23.245 ( 0.218 -0.218 -0.097) 0.324 23.249 ( 0.090 -0.090 -0.092) 0.157 24.224 ( -0.066 0.066 -0.397) 0.407 24.225 ( -0.028 0.028 -0.400) 0.402 24.226 ( -0.065 0.065 -0.413) 0.423 46.548 ( -3.389 3.389 -1.046) 4.905 46.637 ( -6.962 6.962 -0.750) 9.874 47.066 ( 3.862 -3.862 -4.844) 7.300 55.198 ( 2.146 -2.146 -0.308) 3.051 55.461 ( 2.536 -2.536 1.904) 4.061 55.925 ( 0.371 -0.371 0.320) 0.615 ======================= Grid point 51 (34/56) ======================= q-point: (-0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.45e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.064 ( 2.530 -2.530 0.000) 3.578 2.147 ( 3.997 -3.997 0.000) 5.653 2.226 ( -5.575 5.575 0.000) 7.884 2.359 ( -6.897 6.897 0.000) 9.754 3.086 ( -15.379 15.379 0.000) 21.749 3.442 ( 4.534 -4.534 0.000) 6.411 3.589 ( 6.299 -6.299 0.000) 8.908 3.621 ( 0.439 -0.439 0.000) 0.621 3.862 ( 4.864 -4.864 0.000) 6.879 15.675 ( -0.849 0.849 0.000) 1.200 15.693 ( -1.254 1.254 0.000) 1.774 15.927 ( 3.875 -3.875 0.000) 5.480 21.999 ( -0.690 0.690 0.000) 0.975 22.006 ( -0.820 0.820 0.000) 1.160 22.176 ( 2.685 -2.685 0.000) 3.797 23.208 ( -0.559 0.559 0.000) 0.791 23.240 ( 0.207 -0.207 0.000) 0.292 23.246 ( 0.075 -0.075 0.000) 0.106 24.226 ( -0.195 0.195 0.000) 0.276 24.226 ( -0.233 0.233 0.000) 0.329 24.227 ( -0.235 0.235 0.000) 0.332 46.630 ( -4.156 4.156 0.000) 5.877 46.823 ( -9.159 9.159 0.000) 12.953 46.934 ( 4.786 -4.786 0.000) 6.768 55.145 ( 2.263 -2.263 0.000) 3.201 55.413 ( 2.621 -2.621 0.000) 3.707 55.918 ( 0.372 -0.372 0.000) 0.526 ======================= Grid point 60 (35/56) ======================= q-point: ( 0.45 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.45e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.922 ( -0.000 0.000 12.609) 12.609 1.922 ( -0.000 0.000 12.609) 12.609 2.147 ( 0.000 -0.000 -4.105) 4.105 2.338 ( 0.000 -0.000 -10.715) 10.715 2.338 ( 0.000 -0.000 -10.715) 10.715 3.636 ( -0.000 0.000 0.876) 0.876 3.636 ( -0.000 0.000 0.876) 0.876 3.720 ( -0.000 0.000 20.481) 20.481 4.220 ( 0.000 -0.000 -16.005) 16.005 15.617 ( -0.000 0.000 0.884) 0.884 15.617 ( -0.000 0.000 0.884) 0.884 16.059 ( -0.000 0.000 2.457) 2.457 21.962 ( -0.000 0.000 0.414) 0.414 21.962 ( -0.000 0.000 0.414) 0.414 22.272 ( -0.000 0.000 1.489) 1.489 23.189 ( 0.000 -0.000 -0.326) 0.326 23.251 ( 0.000 -0.000 -0.113) 0.113 23.251 ( 0.000 -0.000 -0.113) 0.113 24.224 ( 0.000 -0.000 -0.488) 0.488 24.226 ( 0.000 -0.000 -0.474) 0.474 24.226 ( 0.000 -0.000 -0.474) 0.474 46.464 ( 0.000 -0.000 -1.237) 1.237 46.464 ( 0.000 -0.000 -1.237) 1.237 47.166 ( 0.000 -0.000 -4.369) 4.369 55.254 ( 0.000 -0.000 -0.379) 0.379 55.527 ( -0.000 0.000 1.373) 1.373 55.936 ( -0.000 0.000 0.376) 0.376 ======================= Grid point 61 (36/56) ======================= q-point: (-0.45 -0.55 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.45e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.038 ( -2.270 2.270 0.000) 3.210 2.063 ( -4.338 4.338 0.000) 6.135 2.119 ( 0.355 -0.355 0.000) 0.502 2.250 ( 0.860 -0.860 0.000) 1.216 2.384 ( -10.421 10.421 0.000) 14.737 3.619 ( 1.938 -1.938 0.000) 2.741 3.638 ( 0.255 -0.255 0.000) 0.361 3.841 ( 3.405 -3.405 0.000) 4.816 4.055 ( 2.565 -2.565 0.000) 3.627 15.631 ( -0.723 0.723 0.000) 1.023 15.633 ( -0.924 0.924 0.000) 1.307 16.056 ( 1.530 -1.530 0.000) 2.163 21.969 ( -0.435 0.435 0.000) 0.615 21.970 ( -0.514 0.514 0.000) 0.727 22.268 ( 1.120 -1.120 0.000) 1.584 23.190 ( -0.228 0.228 0.000) 0.323 23.249 ( 0.134 -0.134 0.000) 0.189 23.250 ( 0.052 -0.052 0.000) 0.074 24.221 ( -0.020 0.020 0.000) 0.029 24.223 ( 0.007 -0.007 0.000) 0.009 24.223 ( -0.012 0.012 0.000) 0.017 46.479 ( -1.935 1.935 0.000) 2.736 46.503 ( -4.007 4.007 0.000) 5.667 47.113 ( 2.344 -2.344 0.000) 3.315 55.236 ( 1.269 -1.269 0.000) 1.795 55.518 ( 1.435 -1.435 0.000) 2.029 55.934 ( 0.279 -0.279 0.000) 0.395 ======================= Grid point 148 (37/56) ======================= q-point: ( 0.27 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.45e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.925 ( -0.000 10.572 16.300) 19.428 1.030 ( -0.000 16.281 13.182) 20.948 1.827 ( -0.000 8.291 31.656) 32.723 2.815 ( 0.000 -0.585 -9.284) 9.302 2.923 ( 0.000 -3.547 -3.841) 5.228 3.094 ( -0.000 8.952 -3.328) 9.551 3.458 ( 0.000 -1.426 1.285) 1.920 3.502 ( -0.000 1.857 1.813) 2.595 4.882 ( 0.000 -8.673 -6.289) 10.713 15.465 ( -0.000 2.214 3.202) 3.893 15.479 ( -0.000 3.402 2.405) 4.166 15.577 ( -0.000 0.473 7.509) 7.524 21.898 ( -0.000 1.123 1.392) 1.789 21.909 ( -0.000 2.026 0.803) 2.180 21.978 ( -0.000 -0.149 4.466) 4.469 23.252 ( 0.000 -0.054 -0.955) 0.956 23.267 ( 0.000 -0.393 -0.245) 0.463 23.269 ( 0.000 -0.250 -0.346) 0.427 24.310 ( 0.000 -0.676 -1.433) 1.585 24.311 ( 0.000 -0.656 -1.420) 1.564 24.312 ( 0.000 -0.614 -1.416) 1.543 46.701 ( 0.000 -0.342 -3.062) 3.081 46.798 ( -0.000 5.713 -3.698) 6.805 47.830 ( 0.000 -4.545 -9.193) 10.255 55.256 ( 0.000 -6.144 -0.187) 6.147 55.332 ( 0.000 -0.866 -0.226) 0.895 55.870 ( -0.000 0.186 0.827) 0.848 ======================= Grid point 149 (38/56) ======================= q-point: ( 0.36 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.45e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.250 ( -1.911 12.058 14.208) 18.733 1.379 ( -4.066 12.748 13.572) 19.059 2.284 ( -3.829 9.218 25.910) 27.766 2.699 ( -0.694 -0.389 -10.378) 10.408 2.833 ( -0.058 -4.190 -4.111) 5.870 3.175 ( -0.952 9.972 -2.743) 10.387 3.458 ( -1.564 -1.987 0.553) 2.588 3.542 ( 0.745 1.799 2.111) 2.872 4.657 ( 3.845 -11.726 -8.482) 14.974 15.540 ( -0.738 3.174 3.291) 4.631 15.552 ( -1.042 3.680 2.061) 4.344 15.665 ( -0.007 -0.225 7.086) 7.089 21.936 ( -0.559 1.774 1.643) 2.481 21.944 ( -0.466 2.182 0.473) 2.280 22.023 ( 0.142 -0.710 4.250) 4.311 23.241 ( 0.015 0.030 -0.885) 0.886 23.259 ( 0.152 -0.408 -0.264) 0.509 23.260 ( 0.045 -0.385 -0.339) 0.515 24.284 ( 0.193 -0.727 -1.366) 1.560 24.285 ( 0.214 -0.717 -1.354) 1.547 24.287 ( 0.163 -0.678 -1.356) 1.524 46.689 ( -2.754 0.801 -2.327) 3.693 46.818 ( -0.332 4.496 -3.456) 5.681 47.652 ( 0.656 -5.328 -10.695) 11.967 55.183 ( 0.200 -6.040 0.276) 6.050 55.300 ( 3.644 -0.786 0.389) 3.748 55.881 ( 0.052 0.185 0.813) 0.835 ======================= Grid point 150 (39/56) ======================= q-point: ( 0.45 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.45e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.547 ( -0.717 11.311 11.019) 15.807 1.694 ( -2.758 6.313 14.341) 15.910 2.539 ( -0.475 0.604 -7.282) 7.322 2.694 ( -2.205 -2.180 1.764) 3.567 2.796 ( -4.467 7.265 9.094) 12.467 3.264 ( -0.782 5.326 -0.026) 5.383 3.471 ( -3.319 1.683 -1.358) 3.962 3.573 ( 1.541 1.736 2.363) 3.312 4.342 ( 6.104 -13.970 -10.362) 18.433 15.612 ( -0.703 2.802 1.448) 3.231 15.635 ( -0.992 3.551 2.774) 4.614 15.726 ( 0.508 -1.289 5.419) 5.593 21.974 ( -0.651 1.672 0.045) 1.795 21.986 ( -0.428 2.175 1.608) 2.738 22.052 ( 0.494 -1.382 3.296) 3.608 23.233 ( -0.009 0.132 -0.631) 0.645 23.249 ( 0.096 -0.379 -0.389) 0.551 23.253 ( 0.063 -0.339 -0.143) 0.373 24.260 ( 0.127 -0.550 -1.057) 1.198 24.261 ( 0.157 -0.550 -1.054) 1.199 24.264 ( 0.090 -0.522 -1.065) 1.190 46.723 ( -3.225 2.478 -1.458) 4.321 46.828 ( -1.021 1.581 -2.228) 2.917 47.467 ( -1.111 -4.476 -11.417) 12.313 55.126 ( 0.182 -4.459 0.777) 4.530 55.250 ( 5.461 -0.410 1.673) 5.726 55.891 ( 0.181 0.126 0.671) 0.707 ======================= Grid point 151 (40/56) ======================= q-point: ( 0.55 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.45e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.753 ( 2.645 6.310 7.613) 10.236 1.881 ( 3.234 0.194 11.182) 11.641 2.458 ( -4.068 0.627 -9.134) 10.019 2.623 ( -0.776 -2.911 -3.310) 4.476 3.108 ( -4.318 9.148 8.562) 13.253 3.268 ( 1.915 -5.031 0.683) 5.426 3.552 ( -2.734 3.054 -0.961) 4.211 3.643 ( -1.365 8.878 5.280) 10.420 3.984 ( 5.001 -13.992 -11.014) 18.495 15.651 ( -0.477 1.051 0.280) 1.188 15.706 ( 0.715 2.987 2.314) 3.846 15.744 ( 1.338 -2.150 3.010) 3.934 21.993 ( -0.695 0.620 -0.447) 1.033 22.029 ( 0.568 2.171 1.431) 2.661 22.054 ( 0.936 -1.874 1.889) 2.821 23.230 ( -0.054 0.118 -0.266) 0.296 23.241 ( -0.184 -0.209 -0.391) 0.480 23.248 ( 0.059 -0.129 -0.014) 0.142 24.247 ( -0.175 -0.202 -0.604) 0.661 24.247 ( -0.148 -0.208 -0.612) 0.663 24.250 ( -0.207 -0.195 -0.637) 0.698 46.771 ( -2.133 2.701 -1.598) 3.795 46.827 ( -1.071 -1.076 -0.434) 1.579 47.339 ( -5.613 -1.842 -10.286) 11.861 55.097 ( 0.311 -1.686 0.756) 1.873 55.214 ( 5.355 -0.075 3.621) 6.465 55.895 ( 0.328 0.043 0.492) 0.593 ======================= Grid point 160 (41/56) ======================= q-point: ( 0.36 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.45e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.302 ( -0.000 8.880 16.359) 18.614 1.353 ( -0.000 12.230 15.050) 19.393 2.528 ( -0.000 2.201 29.105) 29.188 2.570 ( 0.000 -0.248 -11.654) 11.656 2.803 ( 0.000 -1.131 -6.652) 6.748 2.960 ( -0.000 11.456 -8.069) 14.013 3.499 ( 0.000 -3.011 2.161) 3.706 3.557 ( -0.000 1.601 2.851) 3.270 4.707 ( 0.000 -9.529 -9.129) 13.196 15.537 ( -0.000 2.123 2.553) 3.320 15.543 ( -0.000 2.577 3.406) 4.271 15.761 ( -0.000 -0.915 8.084) 8.136 21.929 ( -0.000 1.189 0.917) 1.501 21.933 ( -0.000 1.520 1.567) 2.184 22.087 ( -0.000 -0.955 4.845) 4.938 23.228 ( 0.000 0.147 -1.046) 1.056 23.260 ( 0.000 -0.318 -0.397) 0.509 23.261 ( 0.000 -0.243 -0.274) 0.367 24.275 ( 0.000 -0.420 -1.555) 1.610 24.276 ( 0.000 -0.404 -1.539) 1.591 24.277 ( 0.000 -0.357 -1.554) 1.594 46.626 ( 0.000 1.602 -3.329) 3.695 46.697 ( -0.000 6.411 -4.737) 7.971 47.578 ( 0.000 -4.016 -12.380) 13.015 55.252 ( 0.000 -4.545 -0.488) 4.572 55.355 ( 0.000 -2.527 2.513) 3.564 55.892 ( -0.000 -0.072 1.062) 1.065 ======================= Grid point 161 (42/56) ======================= q-point: ( 0.45 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.45e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.574 ( 1.131 9.579 14.081) 17.068 1.706 ( -6.277 10.422 14.759) 19.127 2.431 ( 0.389 -0.449 -11.382) 11.398 2.705 ( 2.146 -0.548 -6.316) 6.693 2.870 ( -2.021 2.576 23.088) 23.319 3.042 ( -6.139 13.056 -8.331) 16.660 3.481 ( -0.410 -4.167 1.372) 4.406 3.602 ( 1.627 2.065 2.846) 3.875 4.442 ( 3.918 -12.784 -10.409) 16.945 15.591 ( -0.889 1.924 1.681) 2.705 15.620 ( -0.407 3.673 3.117) 4.835 15.824 ( 0.704 -2.168 6.463) 6.854 21.954 ( -0.635 1.020 0.432) 1.277 21.975 ( -0.165 2.319 1.574) 2.807 22.119 ( 0.563 -1.834 3.900) 4.346 23.221 ( -0.096 0.323 -0.828) 0.894 23.250 ( 0.073 -0.469 -0.383) 0.610 23.255 ( 0.084 -0.213 -0.179) 0.291 24.253 ( 0.059 -0.364 -1.244) 1.297 24.255 ( 0.086 -0.362 -1.239) 1.293 24.256 ( 0.027 -0.325 -1.264) 1.305 46.636 ( -1.878 3.498 -2.262) 4.570 46.729 ( -2.248 5.588 -3.786) 7.114 47.378 ( 0.629 -4.785 -12.593) 13.486 55.192 ( 0.418 -4.824 0.039) 4.843 55.344 ( 2.978 -2.062 3.428) 4.987 55.901 ( 0.155 -0.112 0.881) 0.901 ======================= Grid point 162 (43/56) ======================= q-point: ( 0.55 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.45e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.809 ( 1.481 7.537 11.913) 14.175 2.008 ( -2.719 2.855 11.867) 12.505 2.308 ( -1.684 0.637 -9.290) 9.462 2.599 ( 3.346 0.975 -6.306) 7.206 3.117 ( -0.725 4.247 8.561) 9.585 3.228 ( -11.950 7.166 0.921) 13.964 3.451 ( -0.361 -1.803 0.267) 1.858 3.636 ( 2.750 3.447 2.603) 5.120 4.106 ( 6.272 -14.130 -10.184) 18.512 15.635 ( -1.291 0.855 0.744) 1.718 15.698 ( 0.425 4.112 2.400) 4.780 15.838 ( 1.771 -3.465 4.130) 5.674 21.974 ( -1.069 0.384 -0.020) 1.136 22.021 ( 0.375 2.807 1.301) 3.116 22.120 ( 1.248 -2.623 2.522) 3.846 23.220 ( -0.229 0.485 -0.502) 0.734 23.240 ( -0.039 -0.532 -0.321) 0.622 23.251 ( 0.145 -0.091 -0.072) 0.186 24.239 ( -0.112 -0.148 -0.790) 0.811 24.239 ( -0.075 -0.155 -0.801) 0.819 24.242 ( -0.145 -0.131 -0.834) 0.857 46.685 ( -2.034 4.543 -1.773) 5.284 46.789 ( -3.876 2.786 -0.793) 4.839 47.187 ( -1.428 -3.269 -12.185) 12.697 55.139 ( 0.836 -3.271 0.148) 3.379 55.326 ( 4.148 -1.467 4.354) 6.190 55.906 ( 0.313 -0.128 0.635) 0.719 ======================= Grid point 163 (44/56) ======================= q-point: (-0.36 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.45e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.941 ( 6.555 -0.631 7.894) 10.280 2.026 ( 6.158 -2.672 0.328) 6.721 2.326 ( -8.285 -0.391 -1.823) 8.492 2.555 ( 0.922 5.392 -1.103) 5.580 3.204 ( 3.798 0.537 0.263) 3.845 3.293 ( -2.388 -6.476 1.474) 7.058 3.511 ( -5.558 -0.987 -3.080) 6.430 3.752 ( -2.921 12.679 1.606) 13.110 3.794 ( 4.832 -8.213 -2.539) 9.861 15.654 ( -1.052 -0.747 0.028) 1.290 15.752 ( 2.199 3.671 1.493) 4.532 15.800 ( 2.855 -4.308 1.780) 5.466 21.985 ( -1.151 -0.513 -0.280) 1.291 22.056 ( 1.436 2.815 0.855) 3.274 22.090 ( 1.844 -3.058 1.137) 3.748 23.225 ( -0.333 0.476 -0.140) 0.598 23.233 ( -0.301 -0.382 -0.262) 0.552 23.248 ( 0.137 0.084 0.005) 0.161 24.235 ( -0.433 0.146 -0.361) 0.583 24.236 ( -0.438 0.164 -0.339) 0.578 24.238 ( -0.479 0.161 -0.401) 0.645 46.736 ( -2.651 2.252 -1.071) 3.640 46.819 ( 0.367 -1.926 -0.613) 2.054 47.115 ( -8.885 3.177 -7.944) 12.334 55.105 ( 1.202 -0.682 0.090) 1.385 55.318 ( 3.769 -0.736 4.370) 5.817 55.906 ( 0.452 -0.133 0.405) 0.621 ======================= Grid point 164 (45/56) ======================= q-point: (-0.27 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.45e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.804 ( 10.189 -9.652 0.941) 14.066 1.892 ( 11.920 -5.508 -0.487) 13.140 2.422 ( -11.278 0.235 -0.253) 11.283 2.643 ( -1.058 5.624 2.403) 6.207 2.991 ( 15.414 -7.602 -4.700) 17.818 3.310 ( -5.548 -7.434 1.992) 9.487 3.444 ( -1.728 -3.993 -4.451) 6.225 3.649 ( 4.713 -1.768 0.653) 5.076 4.089 ( -10.405 17.308 2.856) 20.396 15.642 ( -0.270 -2.356 -0.240) 2.384 15.719 ( 3.676 -4.695 0.325) 5.972 15.765 ( 4.299 2.773 0.496) 5.140 21.982 ( -0.847 -1.405 -0.266) 1.662 22.038 ( 2.180 -3.051 0.214) 3.756 22.070 ( 2.670 2.378 0.353) 3.593 23.229 ( -0.497 -0.353 -0.014) 0.610 23.238 ( -0.501 0.588 -0.076) 0.777 23.249 ( 0.057 0.259 0.025) 0.266 24.244 ( -0.840 0.456 -0.065) 0.958 24.245 ( -0.845 0.468 -0.038) 0.967 24.247 ( -0.874 0.452 -0.094) 0.988 46.730 ( 0.370 -4.397 -1.283) 4.595 46.793 ( -2.806 0.450 -1.214) 3.090 47.250 ( -11.924 6.522 -1.869) 13.719 55.100 ( 1.216 2.171 0.056) 2.489 55.321 ( 2.574 0.070 2.908) 3.884 55.902 ( 0.605 -0.152 0.191) 0.653 ======================= Grid point 165 (46/56) ======================= q-point: (-0.18 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.45e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.549 ( 13.828 -11.717 0.000) 18.125 1.643 ( 12.198 -11.405 0.000) 16.699 2.561 ( -11.448 0.617 -0.000) 11.465 2.643 ( 22.146 -8.527 0.000) 23.731 2.741 ( -2.810 4.743 0.000) 5.513 3.257 ( -5.583 -13.040 -0.000) 14.185 3.427 ( 0.550 2.543 0.000) 2.601 3.594 ( 3.321 -1.167 0.000) 3.520 4.415 ( -10.214 15.254 0.000) 18.358 15.603 ( 0.797 -3.447 -0.000) 3.538 15.623 ( 3.909 -4.273 -0.000) 5.791 15.732 ( 6.138 1.490 0.000) 6.316 21.967 ( -0.250 -2.030 -0.000) 2.046 21.981 ( 2.114 -2.575 -0.000) 3.332 22.057 ( 3.722 1.595 0.000) 4.050 23.233 ( -0.756 -0.216 -0.000) 0.786 23.250 ( -0.490 0.546 0.000) 0.734 23.253 ( -0.067 0.382 0.000) 0.387 24.262 ( -1.191 0.674 -0.000) 1.368 24.263 ( -1.184 0.673 -0.000) 1.362 24.265 ( -1.201 0.644 -0.000) 1.363 46.676 ( -0.606 -2.707 -0.000) 2.774 46.815 ( -3.885 -2.594 -0.000) 4.671 47.455 ( -11.791 6.609 -0.000) 13.517 55.128 ( 0.808 4.606 0.000) 4.676 55.321 ( 1.311 0.698 0.000) 1.486 55.893 ( 0.755 -0.183 0.000) 0.777 ======================= Grid point 172 (47/56) ======================= q-point: ( 0.45 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.45e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.662 ( -0.000 6.635 14.930) 16.338 1.708 ( -0.000 10.081 15.732) 18.685 2.312 ( 0.000 -0.390 -10.222) 10.230 2.624 ( 0.000 2.210 -8.846) 9.118 2.734 ( 0.000 11.120 -11.309) 15.861 3.146 ( -0.000 -1.902 24.678) 24.751 3.547 ( 0.000 -4.127 1.892) 4.540 3.621 ( -0.000 1.810 2.498) 3.085 4.460 ( 0.000 -8.755 -12.522) 15.279 15.590 ( -0.000 0.966 1.911) 2.141 15.613 ( -0.000 2.908 2.546) 3.865 15.927 ( -0.000 -2.151 6.107) 6.475 21.948 ( -0.000 0.393 0.732) 0.831 21.966 ( -0.000 1.874 1.235) 2.244 22.188 ( -0.000 -1.686 3.688) 4.055 23.207 ( 0.000 0.323 -0.799) 0.862 23.252 ( 0.000 -0.378 -0.319) 0.495 23.255 ( 0.000 -0.083 -0.220) 0.235 24.243 ( 0.000 -0.168 -1.184) 1.196 24.244 ( 0.000 -0.167 -1.170) 1.182 24.244 ( 0.000 -0.143 -1.194) 1.202 46.557 ( -0.000 3.395 -2.540) 4.240 46.598 ( -0.000 6.127 -3.605) 7.109 47.299 ( 0.000 -4.118 -11.109) 11.848 55.236 ( 0.000 -3.034 -0.755) 3.126 55.432 ( -0.000 -2.800 3.597) 4.559 55.915 ( -0.000 -0.291 0.887) 0.934 ======================= Grid point 173 (48/56) ======================= q-point: ( 0.55 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.45e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.883 ( 0.246 5.910 12.384) 13.724 2.034 ( -4.180 8.941 13.432) 16.668 2.200 ( -0.013 -0.479 -7.717) 7.732 2.527 ( 5.655 4.924 -8.886) 11.627 2.823 ( -12.480 12.854 -9.978) 20.507 3.358 ( 1.633 -3.679 18.529) 18.961 3.514 ( -0.597 -5.331 1.657) 5.615 3.658 ( 2.171 2.391 1.900) 3.747 4.179 ( 3.452 -10.826 -12.460) 16.864 15.622 ( -1.077 0.577 0.973) 1.562 15.678 ( 0.132 4.058 1.834) 4.455 15.944 ( 1.235 -3.609 3.811) 5.392 21.962 ( -0.798 0.103 0.268) 0.848 22.005 ( 0.185 2.729 0.955) 2.898 22.192 ( 0.885 -2.676 2.314) 3.647 23.205 ( -0.179 0.531 -0.493) 0.746 23.243 ( -0.009 -0.543 -0.239) 0.593 23.252 ( 0.126 -0.025 -0.106) 0.167 24.230 ( -0.047 -0.074 -0.727) 0.732 24.231 ( -0.010 -0.089 -0.739) 0.745 24.232 ( -0.076 -0.070 -0.760) 0.767 46.591 ( -0.851 5.255 -1.549) 5.544 46.663 ( -4.413 6.469 -1.818) 8.039 47.120 ( 1.232 -5.478 -8.906) 10.528 55.187 ( 0.789 -3.428 -0.309) 3.531 55.429 ( 2.036 -2.342 3.313) 4.539 55.919 ( 0.219 -0.311 0.577) 0.691 ======================= Grid point 174 (49/56) ======================= q-point: ( 0.64 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.45e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.072 ( -0.788 3.064 8.808) 9.359 2.086 ( 3.101 -1.848 -1.467) 3.896 2.253 ( -0.511 1.024 0.204) 1.163 2.466 ( 2.429 10.274 -3.106) 11.005 3.056 ( -17.638 9.303 -4.174) 20.373 3.390 ( 3.859 -6.745 3.316) 8.449 3.516 ( 0.803 -4.403 5.988) 7.476 3.676 ( 2.441 4.750 0.585) 5.372 3.894 ( 4.383 -8.544 -7.235) 12.023 15.646 ( -1.530 -0.327 0.266) 1.587 15.737 ( 1.140 4.456 0.893) 4.685 15.905 ( 2.508 -4.729 1.532) 5.568 21.974 ( -1.293 -0.389 -0.007) 1.350 22.042 ( 0.844 3.169 0.490) 3.316 22.161 ( 1.697 -3.344 0.940) 3.866 23.211 ( -0.358 0.678 -0.188) 0.789 23.235 ( -0.127 -0.611 -0.122) 0.636 23.249 ( 0.193 0.067 -0.025) 0.206 24.226 ( -0.242 0.084 -0.281) 0.381 24.227 ( -0.228 0.094 -0.300) 0.388 24.228 ( -0.280 0.094 -0.323) 0.438 46.654 ( -1.868 5.082 -0.741) 5.465 46.800 ( -6.722 5.402 1.707) 8.791 46.955 ( 0.389 -4.559 -7.045) 8.401 55.138 ( 1.278 -2.417 -0.063) 2.735 55.409 ( 3.058 -1.582 2.193) 4.082 55.917 ( 0.370 -0.244 0.271) 0.520 ======================= Grid point 175 (50/56) ======================= q-point: (-0.27 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.45e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.979 ( 5.827 -4.967 0.000) 7.657 2.087 ( 12.020 -2.898 0.000) 12.364 2.281 ( -10.753 1.064 -0.000) 10.805 2.575 ( -0.302 8.466 0.000) 8.471 3.189 ( 7.574 -3.973 0.000) 8.553 3.316 ( -12.525 -8.614 -0.000) 15.201 3.453 ( 2.458 -4.205 -0.000) 4.871 3.727 ( 5.875 0.459 0.000) 5.893 3.824 ( -5.866 11.259 0.000) 12.695 15.654 ( -1.230 -1.435 -0.000) 1.890 15.769 ( 2.701 3.989 0.000) 4.818 15.821 ( 3.423 -5.159 -0.000) 6.191 21.981 ( -1.317 -0.938 -0.000) 1.617 22.066 ( 1.764 3.048 0.000) 3.521 22.103 ( 2.182 -3.487 -0.000) 4.113 23.224 ( -0.477 0.719 0.000) 0.863 23.230 ( -0.311 -0.560 -0.000) 0.641 23.249 ( 0.170 0.168 0.000) 0.238 24.231 ( -0.528 0.276 -0.000) 0.596 24.232 ( -0.546 0.306 -0.000) 0.625 24.233 ( -0.581 0.290 -0.000) 0.649 46.726 ( -2.974 3.204 0.000) 4.372 46.805 ( 2.276 -6.248 -0.000) 6.650 47.021 ( -11.168 7.648 -0.000) 13.536 55.106 ( 1.432 -0.354 0.000) 1.475 55.373 ( 3.134 -0.708 0.000) 3.213 55.911 ( 0.487 -0.179 0.000) 0.518 ======================= Grid point 184 (51/56) ======================= q-point: ( 0.55 0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.45e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.959 ( 0.000 2.637 9.647) 10.001 2.053 ( -0.000 10.295 13.317) 16.833 2.139 ( -0.000 -0.639 -4.182) 4.230 2.420 ( -0.000 6.896 -7.578) 10.246 2.458 ( -0.000 9.641 -11.789) 15.229 3.579 ( 0.000 -4.684 0.734) 4.742 3.621 ( -0.000 -2.640 10.018) 10.360 3.690 ( -0.000 -1.058 9.389) 9.449 4.143 ( -0.000 -6.551 -14.400) 15.821 15.620 ( -0.000 0.294 0.704) 0.763 15.653 ( 0.000 3.104 0.937) 3.242 16.025 ( 0.000 -2.875 2.262) 3.659 21.960 ( 0.000 -0.091 0.280) 0.295 21.986 ( 0.000 2.079 0.469) 2.131 22.247 ( -0.000 -2.117 1.372) 2.523 23.194 ( 0.000 0.427 -0.298) 0.521 23.246 ( -0.000 -0.413 -0.123) 0.430 23.251 ( -0.000 0.019 -0.085) 0.087 24.224 ( 0.000 -0.003 -0.441) 0.441 24.225 ( 0.000 -0.034 -0.447) 0.448 24.225 ( -0.000 -0.025 -0.435) 0.435 46.516 ( -0.000 4.464 -0.946) 4.563 46.541 ( 0.000 6.003 -1.305) 6.143 47.112 ( -0.000 -4.551 -4.509) 6.407 55.223 ( -0.000 -2.580 -0.309) 2.598 55.496 ( 0.000 -2.250 1.623) 2.775 55.930 ( 0.000 -0.406 0.345) 0.533 ======================= Grid point 185 (52/56) ======================= q-point: (-0.36 -0.55 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.45e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.062 ( -4.956 1.008 -0.000) 5.058 2.101 ( 0.658 -1.068 -0.000) 1.254 2.298 ( -0.637 13.251 0.000) 13.266 2.322 ( 11.695 5.786 0.000) 13.048 2.672 ( -18.134 12.924 -0.000) 22.268 3.514 ( 1.443 -6.054 -0.000) 6.224 3.659 ( 1.469 1.812 0.000) 2.333 3.697 ( 2.641 -8.599 -0.000) 8.996 3.950 ( 2.211 -6.108 -0.000) 6.496 15.634 ( -1.137 0.080 -0.000) 1.140 15.700 ( 0.319 4.200 0.000) 4.212 15.989 ( 1.431 -4.142 -0.000) 4.382 21.965 ( -0.857 -0.244 -0.000) 0.891 22.016 ( 0.316 2.880 0.000) 2.897 22.219 ( 1.006 -2.987 -0.000) 3.152 23.199 ( -0.210 0.607 0.000) 0.643 23.240 ( -0.038 -0.569 -0.000) 0.570 23.251 ( 0.139 0.048 0.000) 0.147 24.222 ( -0.087 0.051 -0.000) 0.101 24.223 ( -0.059 0.001 -0.000) 0.059 24.223 ( -0.101 0.020 -0.000) 0.103 46.572 ( -0.479 5.740 0.000) 5.760 46.644 ( -5.491 7.309 0.000) 9.142 47.012 ( 1.788 -6.278 -0.000) 6.528 55.183 ( 0.874 -3.065 -0.000) 3.188 55.470 ( 1.698 -2.126 -0.000) 2.721 55.926 ( 0.238 -0.373 -0.000) 0.442 ======================= Grid point 297 (53/56) ======================= q-point: ( 0.55 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.45e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.835 ( -0.000 7.506 10.793) 13.147 1.952 ( 0.000 9.322 14.863) 17.545 2.300 ( -0.000 -0.653 -10.586) 10.606 2.667 ( 0.000 0.272 -3.557) 3.567 3.037 ( 0.000 13.611 -11.719) 17.961 3.124 ( -0.000 1.165 18.340) 18.377 3.446 ( -0.000 -3.395 0.956) 3.527 3.673 ( 0.000 2.581 2.990) 3.950 4.180 ( -0.000 -15.167 -10.464) 18.426 15.619 ( -0.000 1.501 0.566) 1.604 15.704 ( 0.000 4.826 2.927) 5.644 15.859 ( -0.000 -3.647 4.667) 5.923 21.962 ( 0.000 0.750 -0.184) 0.772 22.025 ( -0.000 3.174 1.642) 3.574 22.135 ( 0.000 -2.822 2.849) 4.010 23.217 ( -0.000 0.536 -0.595) 0.801 23.240 ( 0.000 -0.647 -0.387) 0.754 23.252 ( -0.000 -0.152 -0.034) 0.155 24.237 ( 0.000 -0.270 -0.893) 0.933 24.239 ( 0.000 -0.281 -0.896) 0.939 24.240 ( -0.000 -0.253 -0.941) 0.975 46.664 ( -0.000 5.724 -0.454) 5.742 46.727 ( -0.000 3.574 -3.273) 4.846 47.176 ( -0.000 -6.221 -11.670) 13.224 55.148 ( 0.000 -3.736 0.528) 3.774 55.381 ( 0.000 -1.328 3.511) 3.753 55.910 ( 0.000 -0.101 0.683) 0.691 ======================= Grid point 298 (54/56) ======================= q-point: ( 0.64 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.45e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.008 ( -1.770 4.472 6.799) 8.328 2.134 ( 5.711 -0.971 1.474) 5.977 2.232 ( -1.867 3.002 3.462) 4.948 2.610 ( 3.504 -0.380 -1.626) 3.882 3.072 ( -9.012 7.083 -13.181) 17.468 3.302 ( 1.882 -0.390 10.856) 11.025 3.446 ( -1.121 0.994 1.347) 2.015 3.734 ( 0.413 4.789 2.149) 5.265 3.893 ( 2.414 -12.955 -6.716) 14.790 15.636 ( -0.419 0.567 -0.204) 0.734 15.788 ( 0.835 5.218 2.167) 5.712 15.846 ( 1.055 -4.773 2.553) 5.515 21.966 ( -0.433 0.273 -0.506) 0.720 22.079 ( 0.544 3.603 1.308) 3.872 22.120 ( 0.691 -3.476 1.601) 3.889 23.219 ( -0.134 0.670 -0.312) 0.751 23.228 ( -0.113 -0.711 -0.305) 0.781 23.251 ( 0.061 -0.055 0.052) 0.097 24.228 ( -0.165 -0.094 -0.481) 0.517 24.229 ( -0.137 -0.111 -0.499) 0.529 24.230 ( -0.201 -0.095 -0.541) 0.585 46.709 ( 0.642 2.649 -1.250) 2.999 46.773 ( -3.727 3.838 0.714) 5.397 46.988 ( -1.952 -5.390 -10.004) 11.530 55.122 ( 0.326 -1.382 0.556) 1.525 55.396 ( 2.207 -0.459 3.307) 4.002 55.915 ( 0.229 -0.042 0.453) 0.510 ======================= Grid point 309 (55/56) ======================= q-point: ( 0.64 0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.45e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.019 ( -0.000 2.389 4.642) 5.221 2.119 ( -0.000 -1.100 -4.432) 4.567 2.311 ( -0.000 10.074 15.808) 18.745 2.595 ( -0.000 5.905 -2.132) 6.278 2.712 ( 0.000 10.800 -15.163) 18.616 3.463 ( 0.000 -3.684 0.431) 3.709 3.505 ( -0.000 -5.992 13.464) 14.737 3.709 ( -0.000 2.136 -0.646) 2.231 3.947 ( -0.000 -9.562 -8.629) 12.880 15.628 ( 0.000 0.327 0.207) 0.387 15.751 ( 0.000 5.153 1.079) 5.265 15.934 ( 0.000 -4.899 1.730) 5.195 21.959 ( 0.000 -0.026 -0.066) 0.071 22.052 ( 0.000 3.525 0.618) 3.578 22.181 ( 0.000 -3.534 1.063) 3.690 23.207 ( -0.000 0.711 -0.222) 0.745 23.233 ( -0.000 -0.706 -0.147) 0.721 23.252 ( 0.000 0.005 -0.012) 0.013 24.223 ( -0.000 -0.020 -0.310) 0.311 24.224 ( -0.000 -0.031 -0.376) 0.377 24.224 ( -0.000 -0.048 -0.332) 0.335 46.657 ( -0.000 7.521 -0.167) 7.523 46.680 ( 0.000 4.711 -0.839) 4.785 46.971 ( 0.000 -7.381 -5.256) 9.061 55.153 ( -0.000 -2.829 0.049) 2.830 55.450 ( -0.000 -1.401 1.866) 2.333 55.922 ( -0.000 -0.234 0.283) 0.367 ======================= Grid point 310 (56/56) ======================= q-point: (-0.27 0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.45e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.066 ( 1.592 -1.601 -0.000) 2.257 2.092 ( -4.512 1.106 -0.000) 4.646 2.424 ( 17.265 0.920 0.000) 17.289 2.572 ( -0.020 8.370 0.000) 8.370 2.857 ( -19.828 0.599 -0.000) 19.838 3.419 ( 5.414 -0.189 0.000) 5.417 3.499 ( 1.177 -6.931 -0.000) 7.030 3.730 ( -2.584 3.915 0.000) 4.691 3.820 ( 2.034 -3.268 -0.000) 3.850 15.634 ( -0.477 -0.116 -0.000) 0.491 15.813 ( 1.009 5.419 0.000) 5.512 15.876 ( 1.263 -5.511 -0.000) 5.654 21.960 ( -0.493 -0.153 -0.000) 0.516 22.094 ( 0.669 3.807 0.000) 3.865 22.139 ( 0.818 -3.875 -0.000) 3.960 23.216 ( -0.180 0.783 0.000) 0.803 23.225 ( -0.126 -0.760 -0.000) 0.770 23.252 ( 0.074 0.031 0.000) 0.080 24.223 ( -0.175 0.020 -0.000) 0.176 24.223 ( -0.202 0.060 -0.000) 0.211 24.224 ( -0.240 0.020 -0.000) 0.241 46.699 ( 1.028 3.590 0.000) 3.734 46.802 ( -7.115 6.790 -0.000) 9.835 46.841 ( 0.852 -8.202 -0.000) 8.246 55.128 ( 0.463 -0.977 -0.000) 1.081 55.439 ( 1.869 -0.487 0.000) 1.931 55.920 ( 0.239 -0.090 0.000) 0.255 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/35937 10.0 2228.531 2228.531 2228.531 0.000 0.000 -0.000 3/35937 20.0 499.712 499.712 499.712 0.000 0.000 -0.000 3/35937 30.0 194.155 194.155 194.155 0.000 0.000 -0.000 3/35937 40.0 121.194 121.194 121.194 0.000 0.000 -0.000 3/35937 50.0 91.124 91.124 91.124 0.000 0.000 -0.000 3/35937 60.0 74.423 74.423 74.423 0.000 0.000 -0.000 3/35937 70.0 63.491 63.491 63.491 0.000 0.000 -0.000 3/35937 80.0 55.616 55.616 55.616 0.000 0.000 -0.000 3/35937 90.0 49.591 49.591 49.591 0.000 0.000 -0.000 3/35937 100.0 44.790 44.790 44.790 0.000 0.000 -0.000 3/35937 110.0 40.851 40.851 40.851 0.000 0.000 -0.000 3/35937 120.0 37.547 37.547 37.547 0.000 0.000 -0.000 3/35937 130.0 34.726 34.726 34.726 0.000 0.000 -0.000 3/35937 140.0 32.286 32.286 32.286 0.000 0.000 -0.000 3/35937 150.0 30.151 30.151 30.151 0.000 0.000 -0.000 3/35937 160.0 28.267 28.267 28.267 0.000 0.000 -0.000 3/35937 170.0 26.593 26.593 26.593 0.000 0.000 -0.000 3/35937 180.0 25.097 25.097 25.097 0.000 0.000 -0.000 3/35937 190.0 23.752 23.752 23.752 0.000 0.000 -0.000 3/35937 200.0 22.538 22.538 22.538 0.000 0.000 -0.000 3/35937 210.0 21.439 21.439 21.439 0.000 0.000 -0.000 3/35937 220.0 20.438 20.438 20.438 0.000 0.000 -0.000 3/35937 230.0 19.525 19.525 19.525 0.000 0.000 -0.000 3/35937 240.0 18.688 18.688 18.688 0.000 0.000 -0.000 3/35937 250.0 17.919 17.919 17.919 0.000 0.000 -0.000 3/35937 260.0 17.211 17.211 17.211 0.000 0.000 -0.000 3/35937 270.0 16.557 16.557 16.557 0.000 0.000 -0.000 3/35937 280.0 15.950 15.950 15.950 0.000 0.000 -0.000 3/35937 290.0 15.387 15.387 15.387 0.000 0.000 -0.000 3/35937 300.0 14.863 14.863 14.863 0.000 0.000 -0.000 3/35937 310.0 14.374 14.374 14.374 0.000 0.000 -0.000 3/35937 320.0 13.916 13.916 13.916 0.000 0.000 -0.000 3/35937 330.0 13.487 13.487 13.487 0.000 0.000 -0.000 3/35937 340.0 13.085 13.085 13.085 0.000 0.000 -0.000 3/35937 350.0 12.706 12.706 12.706 0.000 0.000 -0.000 3/35937 360.0 12.350 12.350 12.350 0.000 0.000 -0.000 3/35937 370.0 12.013 12.013 12.013 0.000 0.000 -0.000 3/35937 380.0 11.695 11.695 11.695 0.000 0.000 -0.000 3/35937 390.0 11.394 11.394 11.394 0.000 0.000 -0.000 3/35937 400.0 11.108 11.108 11.108 0.000 0.000 -0.000 3/35937 410.0 10.837 10.837 10.837 0.000 0.000 -0.000 3/35937 420.0 10.580 10.580 10.580 0.000 0.000 -0.000 3/35937 430.0 10.335 10.335 10.335 0.000 0.000 -0.000 3/35937 440.0 10.101 10.101 10.101 0.000 0.000 -0.000 3/35937 450.0 9.878 9.878 9.878 0.000 0.000 -0.000 3/35937 460.0 9.665 9.665 9.665 0.000 0.000 -0.000 3/35937 470.0 9.462 9.462 9.462 0.000 0.000 -0.000 3/35937 480.0 9.267 9.267 9.267 0.000 0.000 -0.000 3/35937 490.0 9.081 9.081 9.081 0.000 0.000 -0.000 3/35937 500.0 8.902 8.902 8.902 0.000 0.000 -0.000 3/35937 510.0 8.730 8.730 8.730 0.000 0.000 -0.000 3/35937 520.0 8.565 8.565 8.565 0.000 0.000 -0.000 3/35937 530.0 8.407 8.407 8.407 0.000 0.000 -0.000 3/35937 540.0 8.255 8.255 8.255 0.000 0.000 -0.000 3/35937 550.0 8.108 8.108 8.108 0.000 0.000 -0.000 3/35937 560.0 7.967 7.967 7.967 0.000 0.000 -0.000 3/35937 570.0 7.830 7.830 7.830 0.000 0.000 -0.000 3/35937 580.0 7.699 7.699 7.699 0.000 0.000 -0.000 3/35937 590.0 7.572 7.572 7.572 0.000 0.000 -0.000 3/35937 600.0 7.449 7.449 7.449 0.000 0.000 -0.000 3/35937 610.0 7.331 7.331 7.331 0.000 0.000 -0.000 3/35937 620.0 7.216 7.216 7.216 0.000 0.000 -0.000 3/35937 630.0 7.105 7.105 7.105 0.000 0.000 -0.000 3/35937 640.0 6.998 6.998 6.998 0.000 0.000 -0.000 3/35937 650.0 6.894 6.894 6.894 0.000 0.000 -0.000 3/35937 660.0 6.793 6.793 6.793 0.000 0.000 -0.000 3/35937 670.0 6.695 6.695 6.695 0.000 0.000 -0.000 3/35937 680.0 6.600 6.600 6.600 0.000 0.000 -0.000 3/35937 690.0 6.508 6.508 6.508 0.000 0.000 -0.000 3/35937 700.0 6.419 6.419 6.419 0.000 0.000 -0.000 3/35937 710.0 6.332 6.332 6.332 0.000 0.000 -0.000 3/35937 720.0 6.247 6.247 6.247 0.000 0.000 -0.000 3/35937 730.0 6.165 6.165 6.165 0.000 0.000 -0.000 3/35937 740.0 6.085 6.085 6.085 0.000 0.000 -0.000 3/35937 750.0 6.008 6.008 6.008 0.000 0.000 -0.000 3/35937 760.0 5.932 5.932 5.932 0.000 0.000 -0.000 3/35937 770.0 5.858 5.858 5.858 0.000 0.000 -0.000 3/35937 780.0 5.786 5.786 5.786 0.000 0.000 -0.000 3/35937 790.0 5.716 5.716 5.716 0.000 0.000 -0.000 3/35937 800.0 5.648 5.648 5.648 0.000 0.000 -0.000 3/35937 810.0 5.582 5.582 5.582 0.000 0.000 -0.000 3/35937 820.0 5.517 5.517 5.517 0.000 0.000 -0.000 3/35937 830.0 5.453 5.453 5.453 0.000 0.000 -0.000 3/35937 840.0 5.391 5.391 5.391 0.000 0.000 -0.000 3/35937 850.0 5.331 5.331 5.331 0.000 0.000 -0.000 3/35937 860.0 5.272 5.272 5.272 0.000 0.000 -0.000 3/35937 870.0 5.214 5.214 5.214 0.000 0.000 -0.000 3/35937 880.0 5.158 5.158 5.158 0.000 0.000 -0.000 3/35937 890.0 5.103 5.103 5.103 0.000 0.000 -0.000 3/35937 900.0 5.049 5.049 5.049 0.000 0.000 -0.000 3/35937 910.0 4.996 4.996 4.996 0.000 0.000 -0.000 3/35937 920.0 4.945 4.945 4.945 0.000 0.000 -0.000 3/35937 930.0 4.894 4.894 4.894 0.000 0.000 -0.000 3/35937 940.0 4.845 4.845 4.845 0.000 0.000 -0.000 3/35937 950.0 4.796 4.796 4.796 0.000 0.000 -0.000 3/35937 960.0 4.749 4.749 4.749 0.000 0.000 -0.000 3/35937 970.0 4.703 4.703 4.703 0.000 0.000 -0.000 3/35937 980.0 4.657 4.657 4.657 0.000 0.000 -0.000 3/35937 990.0 4.613 4.613 4.613 0.000 0.000 -0.000 3/35937 1000.0 4.569 4.569 4.569 0.000 0.000 -0.000 3/35937 Thermal conductivity related properties were written into "kappa-m111111.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 21:57:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|