----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 21:10:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 3.991844250000000 3.991844250000000 b 3.991844250000000 0.000000000000000 3.991844250000000 c 3.991844250000000 3.991844250000000 0.000000000000000 Atomic positions (fractional): *1 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 2 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 *3 H 0.20624385476823 0.79375614523177 0.79375614523177 1.008 4 H 0.79375614523177 0.20624385476823 0.79375614523177 1.008 5 H 0.20624385476823 0.20624385476823 0.79375614523177 1.008 6 H 0.79375614523177 0.20624385476823 0.20624385476823 1.008 7 H 0.20624385476823 0.79375614523177 0.20624385476823 1.008 8 H 0.79375614523177 0.79375614523177 0.20624385476823 1.008 *9 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.983688500000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.983688500000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.983688500000000 Atomic positions (fractional): *1 K 0.25000000000000 0.75000000000000 0.75000000000000 39.098 > 1 2 K 0.25000000000000 0.25000000000000 0.75000000000000 39.098 > 2 3 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 > 1 4 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 > 2 5 K 0.75000000000000 0.75000000000000 0.25000000000000 39.098 > 1 6 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 > 2 7 K 0.75000000000000 0.25000000000000 0.75000000000000 39.098 > 1 8 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 > 2 *9 H 0.79375614523177 0.00000000000000 0.00000000000000 1.008 > 3 10 H 0.50000000000000 0.29375614523177 0.00000000000000 1.008 > 4 11 H 0.50000000000000 0.00000000000000 0.70624385476823 1.008 > 5 12 H 0.20624385476823 0.00000000000000 0.00000000000000 1.008 > 6 13 H 0.50000000000000 0.70624385476823 0.00000000000000 1.008 > 7 14 H 0.00000000000000 0.00000000000000 0.79375614523177 1.008 > 8 15 H 0.79375614523177 0.50000000000000 0.50000000000000 1.008 > 3 16 H 0.50000000000000 0.79375614523177 0.50000000000000 1.008 > 4 17 H 0.50000000000000 0.50000000000000 0.20624385476823 1.008 > 5 18 H 0.20624385476823 0.50000000000000 0.50000000000000 1.008 > 6 19 H 0.50000000000000 0.20624385476823 0.50000000000000 1.008 > 7 20 H 0.00000000000000 0.50000000000000 0.29375614523177 1.008 > 8 21 H 0.29375614523177 0.00000000000000 0.50000000000000 1.008 > 3 22 H 0.00000000000000 0.29375614523177 0.50000000000000 1.008 > 4 23 H 0.00000000000000 0.00000000000000 0.20624385476823 1.008 > 5 24 H 0.70624385476823 0.00000000000000 0.50000000000000 1.008 > 6 25 H 0.00000000000000 0.70624385476823 0.50000000000000 1.008 > 7 26 H 0.50000000000000 0.00000000000000 0.29375614523177 1.008 > 8 27 H 0.29375614523177 0.50000000000000 0.00000000000000 1.008 > 3 28 H 0.00000000000000 0.79375614523177 0.00000000000000 1.008 > 4 29 H 0.00000000000000 0.50000000000000 0.70624385476823 1.008 > 5 30 H 0.70624385476823 0.50000000000000 0.00000000000000 1.008 > 6 31 H 0.00000000000000 0.20624385476823 0.00000000000000 1.008 > 7 32 H 0.50000000000000 0.50000000000000 0.79375614523177 1.008 > 8 *33 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 9 34 Pt 0.00000000000000 0.50000000000000 0.50000000000000 195.084 > 9 35 Pt 0.50000000000000 0.00000000000000 0.50000000000000 195.084 > 9 36 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 9 -------------------------------- super cell -------------------------------- Lattice vectors: a 7.983688500000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.983688500000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.983688500000000 Atomic positions (fractional): *1 K 0.25000000000000 0.75000000000000 0.75000000000000 39.098 > 1 2 K 0.25000000000000 0.25000000000000 0.75000000000000 39.098 > 2 3 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 > 1 4 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 > 2 5 K 0.75000000000000 0.75000000000000 0.25000000000000 39.098 > 1 6 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 > 2 7 K 0.75000000000000 0.25000000000000 0.75000000000000 39.098 > 1 8 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 > 2 *9 H 0.79375614523177 0.00000000000000 0.00000000000000 1.008 > 3 10 H 0.50000000000000 0.29375614523177 0.00000000000000 1.008 > 4 11 H 0.50000000000000 0.00000000000000 0.70624385476823 1.008 > 5 12 H 0.20624385476823 0.00000000000000 0.00000000000000 1.008 > 6 13 H 0.50000000000000 0.70624385476823 0.00000000000000 1.008 > 7 14 H 0.00000000000000 0.00000000000000 0.79375614523177 1.008 > 8 15 H 0.79375614523177 0.50000000000000 0.50000000000000 1.008 > 3 16 H 0.50000000000000 0.79375614523177 0.50000000000000 1.008 > 4 17 H 0.50000000000000 0.50000000000000 0.20624385476823 1.008 > 5 18 H 0.20624385476823 0.50000000000000 0.50000000000000 1.008 > 6 19 H 0.50000000000000 0.20624385476823 0.50000000000000 1.008 > 7 20 H 0.00000000000000 0.50000000000000 0.29375614523177 1.008 > 8 21 H 0.29375614523177 0.00000000000000 0.50000000000000 1.008 > 3 22 H 0.00000000000000 0.29375614523177 0.50000000000000 1.008 > 4 23 H 0.00000000000000 0.00000000000000 0.20624385476823 1.008 > 5 24 H 0.70624385476823 0.00000000000000 0.50000000000000 1.008 > 6 25 H 0.00000000000000 0.70624385476823 0.50000000000000 1.008 > 7 26 H 0.50000000000000 0.00000000000000 0.29375614523177 1.008 > 8 27 H 0.29375614523177 0.50000000000000 0.00000000000000 1.008 > 3 28 H 0.00000000000000 0.79375614523177 0.00000000000000 1.008 > 4 29 H 0.00000000000000 0.50000000000000 0.70624385476823 1.008 > 5 30 H 0.70624385476823 0.50000000000000 0.00000000000000 1.008 > 6 31 H 0.00000000000000 0.20624385476823 0.00000000000000 1.008 > 7 32 H 0.50000000000000 0.50000000000000 0.79375614523177 1.008 > 8 *33 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 9 34 Pt 0.00000000000000 0.50000000000000 0.50000000000000 195.084 > 9 35 Pt 0.50000000000000 0.00000000000000 0.50000000000000 195.084 > 9 36 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 9 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9303591 0.0000000 0.0000000 0.0000000 2.9303591 0.0000000 0.0000000 0.0000000 2.9303591 -------------------------- Born effective charges -------------------------- 1 K 1.0630779 0.0000000 0.0000000 0.0000000 1.0630779 0.0000000 0.0000000 0.0000000 1.0630779 2 K 1.0630779 0.0000000 0.0000000 0.0000000 1.0630779 0.0000000 0.0000000 0.0000000 1.0630779 3 H -0.9457385 0.0000000 0.0000000 0.0000000 0.0854208 0.0000000 0.0000000 0.0000000 0.0854208 4 H 0.0854208 0.0000000 0.0000000 0.0000000 -0.9457385 0.0000000 0.0000000 0.0000000 0.0854208 5 H 0.0854208 0.0000000 0.0000000 0.0000000 0.0854208 0.0000000 0.0000000 0.0000000 -0.9457385 6 H -0.9457385 0.0000000 0.0000000 0.0000000 0.0854208 0.0000000 0.0000000 0.0000000 0.0854208 7 H 0.0854208 0.0000000 0.0000000 0.0000000 -0.9457385 0.0000000 0.0000000 0.0000000 0.0854208 8 H 0.0854208 0.0000000 0.0000000 0.0000000 0.0854208 0.0000000 0.0000000 0.0000000 -0.9457385 9 Pt -0.5763619 0.0000000 0.0000000 0.0000000 -0.5763619 0.0000000 0.0000000 0.0000000 -0.5763619 ---------------------------------------------------------------------------- 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 21:10:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:10:06]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 3.991844250000000 3.991844250000000 b 3.991844250000000 0.000000000000000 3.991844250000000 c 3.991844250000000 3.991844250000000 0.000000000000000 Atomic positions (fractional): 1 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 2 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 3 H 0.20624385476823 0.79375614523177 0.79375614523177 1.008 4 H 0.79375614523177 0.20624385476823 0.79375614523177 1.008 5 H 0.20624385476823 0.20624385476823 0.79375614523177 1.008 6 H 0.79375614523177 0.20624385476823 0.20624385476823 1.008 7 H 0.20624385476823 0.79375614523177 0.20624385476823 1.008 8 H 0.79375614523177 0.79375614523177 0.20624385476823 1.008 9 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 -------------------------------- supercell --------------------------------- Lattice vectors: a 7.983688500000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.983688500000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.983688500000000 Atomic positions (fractional): 1 K 0.25000000000000 0.75000000000000 0.75000000000000 39.098 > 1 2 K 0.25000000000000 0.25000000000000 0.75000000000000 39.098 > 2 3 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 > 1 4 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 > 2 5 K 0.75000000000000 0.75000000000000 0.25000000000000 39.098 > 1 6 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 > 2 7 K 0.75000000000000 0.25000000000000 0.75000000000000 39.098 > 1 8 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 > 2 9 H 0.79375614523177 0.00000000000000 0.00000000000000 1.008 > 9 10 H 0.50000000000000 0.29375614523177 0.00000000000000 1.008 > 10 11 H 0.50000000000000 0.00000000000000 0.70624385476823 1.008 > 11 12 H 0.20624385476823 0.00000000000000 0.00000000000000 1.008 > 12 13 H 0.50000000000000 0.70624385476823 0.00000000000000 1.008 > 13 14 H 0.00000000000000 0.00000000000000 0.79375614523177 1.008 > 14 15 H 0.79375614523177 0.50000000000000 0.50000000000000 1.008 > 9 16 H 0.50000000000000 0.79375614523177 0.50000000000000 1.008 > 10 17 H 0.50000000000000 0.50000000000000 0.20624385476823 1.008 > 11 18 H 0.20624385476823 0.50000000000000 0.50000000000000 1.008 > 12 19 H 0.50000000000000 0.20624385476823 0.50000000000000 1.008 > 13 20 H 0.00000000000000 0.50000000000000 0.29375614523177 1.008 > 14 21 H 0.29375614523177 0.00000000000000 0.50000000000000 1.008 > 9 22 H 0.00000000000000 0.29375614523177 0.50000000000000 1.008 > 10 23 H 0.00000000000000 0.00000000000000 0.20624385476823 1.008 > 11 24 H 0.70624385476823 0.00000000000000 0.50000000000000 1.008 > 12 25 H 0.00000000000000 0.70624385476823 0.50000000000000 1.008 > 13 26 H 0.50000000000000 0.00000000000000 0.29375614523177 1.008 > 14 27 H 0.29375614523177 0.50000000000000 0.00000000000000 1.008 > 9 28 H 0.00000000000000 0.79375614523177 0.00000000000000 1.008 > 10 29 H 0.00000000000000 0.50000000000000 0.70624385476823 1.008 > 11 30 H 0.70624385476823 0.50000000000000 0.00000000000000 1.008 > 12 31 H 0.00000000000000 0.20624385476823 0.00000000000000 1.008 > 13 32 H 0.50000000000000 0.50000000000000 0.79375614523177 1.008 > 14 33 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 33 34 Pt 0.00000000000000 0.50000000000000 0.50000000000000 195.084 > 33 35 Pt 0.50000000000000 0.00000000000000 0.50000000000000 195.084 > 33 36 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9303591 0.0000000 0.0000000 0.0000000 2.9303591 0.0000000 0.0000000 0.0000000 2.9303591 -------------------------- Born effective charges -------------------------- 1 K 1.0630779 0.0000000 0.0000000 0.0000000 1.0630779 0.0000000 0.0000000 0.0000000 1.0630779 2 K 1.0630779 0.0000000 0.0000000 0.0000000 1.0630779 0.0000000 0.0000000 0.0000000 1.0630779 3 H -0.9457385 0.0000000 0.0000000 0.0000000 0.0854208 0.0000000 0.0000000 0.0000000 0.0854208 4 H 0.0854208 0.0000000 0.0000000 0.0000000 -0.9457385 0.0000000 0.0000000 0.0000000 0.0854208 5 H 0.0854208 0.0000000 0.0000000 0.0000000 0.0854208 0.0000000 0.0000000 0.0000000 -0.9457385 6 H -0.9457385 0.0000000 0.0000000 0.0000000 0.0854208 0.0000000 0.0000000 0.0000000 0.0854208 7 H 0.0854208 0.0000000 0.0000000 0.0000000 -0.9457385 0.0000000 0.0000000 0.0000000 0.0854208 8 H 0.0854208 0.0000000 0.0000000 0.0000000 0.0854208 0.0000000 0.0000000 0.0000000 -0.9457385 9 Pt -0.5763619 0.0000000 0.0000000 0.0000000 -0.5763619 0.0000000 0.0000000 0.0000000 -0.5763619 ---------------------------------------------------------------------------- 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: 0.00000010 (zxx) 0.00000010 (zxx) 0.00000010 (zxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 21:10:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:10:07]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 3.991844250000000 3.991844250000000 b 3.991844250000000 0.000000000000000 3.991844250000000 c 3.991844250000000 3.991844250000000 0.000000000000000 Atomic positions (fractional): 1 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 2 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 3 H 0.20624385476823 0.79375614523177 0.79375614523177 1.008 4 H 0.79375614523177 0.20624385476823 0.79375614523177 1.008 5 H 0.20624385476823 0.20624385476823 0.79375614523177 1.008 6 H 0.79375614523177 0.20624385476823 0.20624385476823 1.008 7 H 0.20624385476823 0.79375614523177 0.20624385476823 1.008 8 H 0.79375614523177 0.79375614523177 0.20624385476823 1.008 9 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 -------------------------------- supercell --------------------------------- Lattice vectors: a 7.983688500000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.983688500000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.983688500000000 Atomic positions (fractional): 1 K 0.25000000000000 0.75000000000000 0.75000000000000 39.098 > 1 2 K 0.25000000000000 0.25000000000000 0.75000000000000 39.098 > 2 3 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 > 1 4 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 > 2 5 K 0.75000000000000 0.75000000000000 0.25000000000000 39.098 > 1 6 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 > 2 7 K 0.75000000000000 0.25000000000000 0.75000000000000 39.098 > 1 8 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 > 2 9 H 0.79375614523177 0.00000000000000 0.00000000000000 1.008 > 9 10 H 0.50000000000000 0.29375614523177 0.00000000000000 1.008 > 10 11 H 0.50000000000000 0.00000000000000 0.70624385476823 1.008 > 11 12 H 0.20624385476823 0.00000000000000 0.00000000000000 1.008 > 12 13 H 0.50000000000000 0.70624385476823 0.00000000000000 1.008 > 13 14 H 0.00000000000000 0.00000000000000 0.79375614523177 1.008 > 14 15 H 0.79375614523177 0.50000000000000 0.50000000000000 1.008 > 9 16 H 0.50000000000000 0.79375614523177 0.50000000000000 1.008 > 10 17 H 0.50000000000000 0.50000000000000 0.20624385476823 1.008 > 11 18 H 0.20624385476823 0.50000000000000 0.50000000000000 1.008 > 12 19 H 0.50000000000000 0.20624385476823 0.50000000000000 1.008 > 13 20 H 0.00000000000000 0.50000000000000 0.29375614523177 1.008 > 14 21 H 0.29375614523177 0.00000000000000 0.50000000000000 1.008 > 9 22 H 0.00000000000000 0.29375614523177 0.50000000000000 1.008 > 10 23 H 0.00000000000000 0.00000000000000 0.20624385476823 1.008 > 11 24 H 0.70624385476823 0.00000000000000 0.50000000000000 1.008 > 12 25 H 0.00000000000000 0.70624385476823 0.50000000000000 1.008 > 13 26 H 0.50000000000000 0.00000000000000 0.29375614523177 1.008 > 14 27 H 0.29375614523177 0.50000000000000 0.00000000000000 1.008 > 9 28 H 0.00000000000000 0.79375614523177 0.00000000000000 1.008 > 10 29 H 0.00000000000000 0.50000000000000 0.70624385476823 1.008 > 11 30 H 0.70624385476823 0.50000000000000 0.00000000000000 1.008 > 12 31 H 0.00000000000000 0.20624385476823 0.00000000000000 1.008 > 13 32 H 0.50000000000000 0.50000000000000 0.79375614523177 1.008 > 14 33 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 33 34 Pt 0.00000000000000 0.50000000000000 0.50000000000000 195.084 > 33 35 Pt 0.50000000000000 0.00000000000000 0.50000000000000 195.084 > 33 36 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.9303591 0.0000000 0.0000000 0.0000000 2.9303591 0.0000000 0.0000000 0.0000000 2.9303591 -------------------------- Born effective charges -------------------------- 1 K 1.0630779 0.0000000 0.0000000 0.0000000 1.0630779 0.0000000 0.0000000 0.0000000 1.0630779 2 K 1.0630779 0.0000000 0.0000000 0.0000000 1.0630779 0.0000000 0.0000000 0.0000000 1.0630779 3 H -0.9457385 0.0000000 0.0000000 0.0000000 0.0854208 0.0000000 0.0000000 0.0000000 0.0854208 4 H 0.0854208 0.0000000 0.0000000 0.0000000 -0.9457385 0.0000000 0.0000000 0.0000000 0.0854208 5 H 0.0854208 0.0000000 0.0000000 0.0000000 0.0854208 0.0000000 0.0000000 0.0000000 -0.9457385 6 H -0.9457385 0.0000000 0.0000000 0.0000000 0.0854208 0.0000000 0.0000000 0.0000000 0.0854208 7 H 0.0854208 0.0000000 0.0000000 0.0000000 -0.9457385 0.0000000 0.0000000 0.0000000 0.0854208 8 H 0.0854208 0.0000000 0.0000000 0.0000000 0.0854208 0.0000000 0.0000000 0.0000000 -0.9457385 9 Pt -0.5763619 0.0000000 0.0000000 0.0000000 -0.5763619 0.0000000 0.0000000 0.0000000 -0.5763619 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000010 (zxx) 0.00000010 (zxx) 0.00000010 (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: 0.15 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: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-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 3.659 ( 0.000 0.000 0.000) 0.000 3.659 ( 0.000 0.000 0.000) 0.000 3.659 ( 0.000 0.000 0.000) 0.000 3.756 ( 0.000 0.000 0.000) 0.000 3.756 ( 0.000 0.000 0.000) 0.000 3.756 ( 0.000 0.000 0.000) 0.000 11.657 ( 0.000 0.000 0.000) 0.000 11.657 ( 0.000 0.000 0.000) 0.000 11.657 ( 0.000 0.000 0.000) 0.000 23.751 ( 0.000 0.000 0.000) 0.000 23.751 ( 0.000 0.000 0.000) 0.000 23.751 ( 0.000 0.000 0.000) 0.000 24.543 ( 0.000 0.000 0.000) 0.000 24.543 ( 0.000 0.000 0.000) 0.000 24.543 ( 0.000 0.000 0.000) 0.000 26.107 ( 0.000 0.000 0.000) 0.000 26.107 ( 0.000 0.000 0.000) 0.000 26.107 ( 0.000 0.000 0.000) 0.000 52.765 ( 0.000 0.000 0.000) 0.000 52.765 ( 0.000 0.000 0.000) 0.000 52.765 ( 0.000 0.000 0.000) 0.000 63.152 ( 0.000 0.000 0.000) 0.000 63.152 ( 0.000 0.000 0.000) 0.000 63.237 ( 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: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.384 ( -11.006 11.006 11.006) 19.063 0.384 ( -11.006 11.006 11.006) 19.063 0.596 ( -17.235 17.235 17.235) 29.851 3.645 ( 0.835 -0.835 -0.835) 1.446 3.645 ( 0.835 -0.835 -0.835) 1.446 3.761 ( -0.288 0.288 0.288) 0.499 3.761 ( -0.288 0.288 0.288) 0.499 3.764 ( -0.466 0.466 0.466) 0.807 4.730 ( 2.022 -2.022 -2.022) 3.502 11.657 ( 0.022 -0.022 -0.022) 0.037 11.657 ( 0.022 -0.022 -0.022) 0.037 11.658 ( -0.031 0.031 0.031) 0.054 23.751 ( -0.007 0.007 0.007) 0.013 23.752 ( -0.053 0.053 0.053) 0.093 23.752 ( -0.053 0.053 0.053) 0.093 24.543 ( 0.023 -0.023 -0.023) 0.041 24.543 ( 0.023 -0.023 -0.023) 0.041 24.545 ( -0.089 0.089 0.089) 0.155 26.109 ( -0.132 0.132 0.132) 0.228 26.109 ( -0.132 0.132 0.132) 0.228 26.213 ( 0.203 -0.203 -0.203) 0.352 52.795 ( -1.741 1.741 1.741) 3.015 52.795 ( -1.741 1.741 1.741) 3.015 54.621 ( 3.437 -3.437 -3.437) 5.954 63.121 ( 1.794 -1.794 -1.794) 3.107 63.121 ( 1.794 -1.794 -1.794) 3.107 63.241 ( -0.240 0.240 0.240) 0.415 ======================= Grid point 2 (3/56) ======================= q-point: ( 0.18 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.744 ( -9.943 9.943 9.943) 17.222 0.744 ( -9.943 9.943 9.943) 17.222 1.171 ( -16.325 16.325 16.325) 28.275 3.601 ( 1.700 -1.700 -1.700) 2.945 3.601 ( 1.700 -1.700 -1.700) 2.945 3.777 ( -0.666 0.666 0.666) 1.154 3.777 ( -0.666 0.666 0.666) 1.154 3.788 ( -0.922 0.922 0.922) 1.597 4.627 ( 3.996 -3.996 -3.996) 6.921 11.656 ( 0.031 -0.031 -0.031) 0.053 11.656 ( 0.031 -0.031 -0.031) 0.053 11.659 ( -0.052 0.052 0.052) 0.090 23.752 ( -0.014 0.014 0.014) 0.024 23.755 ( -0.090 0.090 0.090) 0.156 23.755 ( -0.090 0.090 0.090) 0.156 24.542 ( 0.041 -0.041 -0.041) 0.070 24.542 ( 0.041 -0.041 -0.041) 0.070 24.549 ( -0.150 0.150 0.150) 0.260 26.115 ( -0.221 0.221 0.221) 0.383 26.115 ( -0.221 0.221 0.221) 0.383 26.203 ( 0.344 -0.344 -0.344) 0.596 52.878 ( -2.999 2.999 2.999) 5.195 52.878 ( -2.999 2.999 2.999) 5.195 54.460 ( 5.769 -5.769 -5.769) 9.992 63.035 ( 3.081 -3.081 -3.081) 5.337 63.035 ( 3.081 -3.081 -3.081) 5.337 63.252 ( -0.367 0.367 0.367) 0.636 ======================= Grid point 3 (4/56) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.055 ( -8.135 8.135 8.135) 14.090 1.055 ( -8.135 8.135 8.135) 14.090 1.702 ( -14.608 14.608 14.608) 25.301 3.533 ( 2.191 -2.191 -2.191) 3.794 3.533 ( 2.191 -2.191 -2.191) 3.794 3.804 ( -0.853 0.853 0.853) 1.478 3.804 ( -0.853 0.853 0.853) 1.478 3.825 ( -1.250 1.250 1.250) 2.166 4.460 ( 5.648 -5.648 -5.648) 9.783 11.655 ( 0.025 -0.025 -0.025) 0.044 11.655 ( 0.025 -0.025 -0.025) 0.044 11.661 ( -0.057 0.057 0.057) 0.098 23.752 ( -0.017 0.017 0.017) 0.029 23.758 ( -0.099 0.099 0.099) 0.171 23.758 ( -0.099 0.099 0.099) 0.171 24.540 ( 0.045 -0.045 -0.045) 0.079 24.540 ( 0.045 -0.045 -0.045) 0.079 24.555 ( -0.163 0.163 0.163) 0.283 26.123 ( -0.240 0.240 0.240) 0.416 26.123 ( -0.240 0.240 0.240) 0.416 26.191 ( 0.377 -0.377 -0.377) 0.653 52.990 ( -3.370 3.370 3.370) 5.836 52.990 ( -3.370 3.370 3.370) 5.836 54.248 ( 6.259 -6.259 -6.259) 10.840 62.921 ( 3.448 -3.448 -3.448) 5.972 62.921 ( 3.448 -3.448 -3.448) 5.972 63.265 ( -0.351 0.351 0.351) 0.607 ======================= Grid point 4 (5/56) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.290 ( -5.482 5.482 5.482) 9.495 1.290 ( -5.482 5.482 5.482) 9.495 2.151 ( -11.296 11.296 11.296) 19.566 3.460 ( 1.937 -1.937 -1.937) 3.356 3.460 ( 1.937 -1.937 -1.937) 3.356 3.831 ( -0.713 0.713 0.713) 1.234 3.831 ( -0.713 0.713 0.713) 1.234 3.871 ( -1.426 1.426 1.426) 2.470 4.253 ( 6.216 -6.216 -6.216) 10.767 11.654 ( 0.014 -0.014 -0.014) 0.024 11.654 ( 0.014 -0.014 -0.014) 0.024 11.663 ( -0.043 0.043 0.043) 0.075 23.753 ( -0.014 0.014 0.014) 0.024 23.761 ( -0.076 0.076 0.076) 0.131 23.761 ( -0.076 0.076 0.076) 0.131 24.539 ( 0.036 -0.036 -0.036) 0.062 24.539 ( 0.036 -0.036 -0.036) 0.062 24.560 ( -0.125 0.125 0.125) 0.216 26.131 ( -0.183 0.183 0.183) 0.318 26.131 ( -0.183 0.183 0.183) 0.318 26.179 ( 0.289 -0.289 -0.289) 0.501 53.096 ( -2.651 2.651 2.651) 4.592 53.096 ( -2.651 2.651 2.651) 4.592 54.055 ( 4.767 -4.767 -4.767) 8.257 62.812 ( 2.704 -2.704 -2.704) 4.683 62.812 ( 2.704 -2.704 -2.704) 4.683 63.275 ( -0.235 0.235 0.235) 0.407 ======================= Grid point 5 (6/56) ======================= q-point: ( 0.45 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.419 ( -1.965 1.965 1.965) 3.403 1.419 ( -1.965 1.965 1.965) 3.403 2.436 ( -4.672 4.672 4.672) 8.092 3.411 ( 0.793 -0.793 -0.793) 1.374 3.411 ( 0.793 -0.793 -0.793) 1.374 3.849 ( -0.277 0.277 0.277) 0.480 3.849 ( -0.277 0.277 0.277) 0.480 3.926 ( -1.820 1.820 1.820) 3.153 4.064 ( 4.249 -4.249 -4.249) 7.360 11.654 ( 0.004 -0.004 -0.004) 0.007 11.654 ( 0.004 -0.004 -0.004) 0.007 11.664 ( -0.016 0.016 0.016) 0.028 23.753 ( -0.005 0.005 0.005) 0.009 23.763 ( -0.028 0.028 0.028) 0.049 23.763 ( -0.028 0.028 0.028) 0.049 24.538 ( 0.014 -0.014 -0.014) 0.023 24.538 ( 0.014 -0.014 -0.014) 0.023 24.563 ( -0.046 0.046 0.046) 0.080 26.135 ( -0.068 0.068 0.068) 0.118 26.135 ( -0.068 0.068 0.068) 0.118 26.172 ( 0.108 -0.108 -0.108) 0.187 53.160 ( -1.007 1.007 1.007) 1.743 53.160 ( -1.007 1.007 1.007) 1.743 53.940 ( 1.775 -1.775 -1.775) 3.074 62.747 ( 1.025 -1.025 -1.025) 1.775 62.747 ( 1.025 -1.025 -1.025) 1.775 63.280 ( -0.081 0.081 0.081) 0.140 ======================= Grid point 12 (7/56) ======================= q-point: ( 0.09 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.398 ( -0.000 0.000 17.401) 17.401 0.398 ( -0.000 0.000 17.401) 17.401 0.737 ( -0.000 0.000 31.307) 31.307 3.593 ( 0.000 -0.000 -4.645) 4.645 3.593 ( 0.000 -0.000 -4.645) 4.645 3.709 ( 0.000 -0.000 -4.050) 4.050 3.804 ( -0.000 0.000 3.081) 3.081 3.804 ( -0.000 0.000 3.081) 3.081 4.766 ( -0.000 0.000 0.105) 0.105 11.656 ( 0.000 -0.000 -0.082) 0.082 11.656 ( 0.000 -0.000 -0.082) 0.082 11.659 ( -0.000 0.000 0.131) 0.131 23.750 ( 0.000 -0.000 -0.118) 0.118 23.753 ( -0.000 0.000 0.120) 0.120 23.753 ( -0.000 0.000 0.120) 0.120 24.543 ( 0.000 -0.000 -0.032) 0.032 24.543 ( 0.000 -0.000 -0.032) 0.032 24.545 ( -0.000 0.000 0.153) 0.153 26.110 ( -0.000 0.000 0.252) 0.252 26.110 ( -0.000 0.000 0.252) 0.252 26.212 ( 0.000 -0.000 -0.375) 0.375 52.767 ( -0.000 0.000 0.230) 0.230 52.767 ( -0.000 0.000 0.230) 0.230 54.608 ( 0.000 -0.000 -6.469) 6.469 63.126 ( 0.000 -0.000 -2.073) 2.073 63.152 ( 0.000 -0.000 -0.022) 0.022 63.243 ( -0.000 0.000 0.544) 0.544 ======================= Grid point 13 (8/56) ======================= q-point: ( 0.18 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.672 ( -6.245 6.245 14.744) 17.187 0.704 ( -7.873 7.873 14.984) 18.668 1.154 ( -6.462 6.462 26.625) 28.150 3.538 ( -0.267 0.267 -5.691) 5.704 3.579 ( -2.361 2.361 -5.718) 6.622 3.666 ( -1.724 1.724 -5.806) 6.297 3.832 ( 0.665 -0.665 3.754) 3.870 3.833 ( 0.626 -0.626 3.366) 3.481 4.709 ( 4.503 -4.503 -0.037) 6.368 11.655 ( 0.000 -0.000 -0.109) 0.109 11.655 ( -0.019 0.019 -0.106) 0.110 11.660 ( 0.018 -0.018 0.171) 0.173 23.749 ( -0.054 0.054 -0.162) 0.179 23.755 ( -0.041 0.041 0.156) 0.167 23.755 ( -0.067 0.067 0.163) 0.189 24.542 ( 0.026 -0.026 -0.037) 0.052 24.542 ( 0.026 -0.026 -0.035) 0.051 24.548 ( -0.085 0.085 0.195) 0.230 26.115 ( -0.114 0.114 0.342) 0.378 26.115 ( -0.121 0.121 0.343) 0.384 26.205 ( 0.191 -0.191 -0.507) 0.574 52.800 ( -2.545 2.545 0.320) 3.614 52.835 ( -4.574 4.574 0.613) 6.498 54.477 ( 3.228 -3.228 -9.332) 10.388 63.051 ( 3.541 -3.541 -2.500) 5.597 63.120 ( 2.691 -2.691 -0.035) 3.806 63.252 ( -0.149 0.149 0.739) 0.768 ======================= Grid point 14 (9/56) ======================= q-point: ( 0.27 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.978 ( -6.872 6.872 11.810) 15.295 1.039 ( -6.623 6.623 13.855) 16.724 1.610 ( -9.810 9.810 20.074) 24.402 3.476 ( -0.298 0.298 -6.232) 6.246 3.529 ( 0.310 -0.310 -6.405) 6.420 3.679 ( -4.949 4.949 -6.220) 9.364 3.854 ( 0.869 -0.869 3.369) 3.586 3.862 ( 0.612 -0.612 4.033) 4.125 4.573 ( 6.994 -6.994 -0.612) 9.909 11.654 ( -0.012 0.012 -0.111) 0.112 11.655 ( -0.026 0.026 -0.089) 0.096 11.662 ( 0.020 -0.020 0.160) 0.162 23.749 ( -0.124 0.124 -0.171) 0.246 23.758 ( -0.062 0.062 0.158) 0.181 23.759 ( -0.041 0.041 0.170) 0.179 24.541 ( 0.042 -0.042 -0.039) 0.071 24.541 ( 0.046 -0.046 -0.004) 0.066 24.553 ( -0.133 0.133 0.178) 0.259 26.122 ( -0.170 0.170 0.365) 0.437 26.122 ( -0.173 0.173 0.376) 0.448 26.193 ( 0.281 -0.281 -0.545) 0.674 52.885 ( -4.362 4.362 0.360) 6.180 52.961 ( -4.973 4.973 1.678) 7.230 54.269 ( 4.370 -4.370 -11.121) 12.723 62.933 ( 3.975 -3.975 -2.444) 6.130 63.034 ( 4.616 -4.616 -0.046) 6.528 63.265 ( -0.172 0.172 0.770) 0.808 ======================= Grid point 15 (10/56) ======================= q-point: ( 0.36 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.238 ( -5.297 5.297 8.940) 11.664 1.306 ( -3.526 3.526 12.287) 13.260 2.037 ( -10.405 10.405 13.591) 20.031 3.414 ( -0.426 0.426 -5.837) 5.868 3.441 ( 0.398 -0.398 -7.017) 7.039 3.726 ( -4.981 4.981 -5.939) 9.213 3.870 ( 0.912 -0.912 2.931) 3.202 3.895 ( 0.390 -0.390 3.824) 3.864 4.388 ( 8.428 -8.428 -0.296) 11.922 11.653 ( -0.028 0.028 -0.095) 0.102 11.654 ( -0.015 0.015 -0.035) 0.041 11.663 ( 0.009 -0.009 0.098) 0.098 23.750 ( -0.140 0.140 -0.123) 0.233 23.761 ( -0.029 0.029 0.102) 0.110 23.761 ( -0.049 0.049 0.120) 0.138 24.540 ( 0.045 -0.045 -0.025) 0.069 24.540 ( 0.061 -0.061 0.045) 0.098 24.558 ( -0.138 0.138 0.104) 0.221 26.130 ( -0.151 0.151 0.314) 0.380 26.130 ( -0.145 0.145 0.346) 0.403 26.181 ( 0.252 -0.252 -0.480) 0.597 52.997 ( -4.853 4.853 0.319) 6.871 53.085 ( -3.668 3.668 2.135) 5.609 54.048 ( 3.193 -3.193 -11.630) 12.476 62.829 ( 3.237 -3.237 -0.833) 4.653 62.919 ( 5.149 -5.149 -0.038) 7.282 63.276 ( -0.081 0.081 0.676) 0.685 ======================= Grid point 16 (11/56) ======================= q-point: ( 0.45 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.411 ( -2.303 2.303 5.645) 6.517 1.470 ( 0.109 -0.109 9.317) 9.318 2.360 ( -7.076 7.076 6.177) 11.759 3.363 ( -0.723 0.723 -6.878) 6.953 3.371 ( -1.097 1.097 -4.284) 4.556 3.760 ( -3.865 3.865 -5.996) 8.113 3.877 ( 1.021 -1.021 2.094) 2.544 3.937 ( -0.446 0.446 3.835) 3.886 4.204 ( 8.009 -8.009 1.934) 11.490 11.653 ( -0.037 0.037 -0.072) 0.089 11.654 ( 0.008 -0.008 0.025) 0.027 11.663 ( -0.006 0.006 0.012) 0.015 23.752 ( -0.089 0.089 -0.045) 0.134 23.762 ( -0.034 0.034 -0.028) 0.055 23.763 ( -0.023 0.023 0.070) 0.077 24.539 ( 0.032 -0.032 -0.003) 0.046 24.540 ( 0.066 -0.066 0.099) 0.136 24.561 ( -0.099 0.099 -0.001) 0.139 26.135 ( -0.063 0.063 0.205) 0.223 26.136 ( -0.042 0.042 0.263) 0.270 26.172 ( 0.104 -0.104 -0.330) 0.361 53.101 ( -3.751 3.751 0.194) 5.309 53.163 ( -1.205 1.205 1.197) 2.082 53.882 ( -0.234 0.234 -10.468) 10.474 62.776 ( 1.930 -1.930 2.157) 3.479 62.812 ( 4.021 -4.021 -0.004) 5.686 63.284 ( 0.063 -0.063 0.522) 0.530 ======================= Grid point 17 (12/56) ======================= q-point: (-0.45 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.464 ( 1.552 -1.552 2.068) 3.015 1.507 ( 4.054 -4.054 5.303) 7.810 2.457 ( 0.826 -0.826 -2.804) 3.037 3.325 ( -2.589 2.589 -6.103) 7.117 3.373 ( -2.264 2.264 -1.916) 3.731 3.775 ( -3.228 3.228 -4.809) 6.630 3.869 ( 1.280 -1.280 1.045) 2.091 3.993 ( 0.979 -0.979 3.787) 4.033 4.103 ( 2.711 -2.711 5.405) 6.627 11.653 ( -0.040 0.040 -0.047) 0.074 11.654 ( 0.031 -0.031 0.058) 0.073 11.663 ( -0.012 0.012 -0.054) 0.057 23.753 ( -0.011 0.011 -0.029) 0.032 23.762 ( -0.046 0.046 -0.093) 0.114 23.763 ( 0.025 -0.025 0.008) 0.036 24.538 ( 0.008 -0.008 0.019) 0.022 24.539 ( 0.057 -0.057 0.140) 0.162 24.562 ( -0.027 0.027 -0.104) 0.110 26.137 ( 0.065 -0.065 0.072) 0.117 26.138 ( 0.105 -0.105 0.115) 0.187 26.169 ( -0.115 0.115 -0.106) 0.194 53.156 ( 1.283 -1.283 -2.318) 2.943 53.162 ( -1.327 1.327 0.030) 1.876 53.839 ( -4.517 4.517 -6.340) 9.000 62.747 ( 1.511 -1.511 0.040) 2.137 62.792 ( 0.508 -0.508 5.411) 5.459 63.285 ( 0.220 -0.220 0.357) 0.474 ======================= Grid point 18 (13/56) ======================= q-point: (-0.36 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.389 ( 5.416 -5.416 -0.932) 7.716 1.408 ( 7.697 -7.697 1.142) 10.946 2.270 ( 8.834 -8.834 -8.816) 15.291 3.340 ( -4.309 4.309 -5.308) 8.081 3.428 ( -3.225 3.225 0.295) 4.570 3.798 ( -2.373 2.373 -2.824) 4.386 3.843 ( 1.556 -1.556 0.004) 2.200 3.951 ( 4.322 -4.322 2.857) 6.748 4.220 ( -4.353 4.353 7.311) 9.558 11.654 ( -0.040 0.040 -0.021) 0.060 11.654 ( 0.032 -0.032 0.049) 0.067 11.663 ( 0.003 -0.003 -0.073) 0.073 23.752 ( 0.012 -0.012 -0.115) 0.117 23.762 ( 0.003 -0.003 -0.036) 0.036 23.762 ( 0.074 -0.074 -0.041) 0.112 24.539 ( -0.019 0.019 0.031) 0.042 24.540 ( 0.039 -0.039 0.153) 0.162 24.560 ( 0.054 -0.054 -0.169) 0.186 26.134 ( 0.211 -0.211 -0.044) 0.302 26.134 ( 0.202 -0.202 -0.042) 0.289 26.174 ( -0.305 0.305 0.110) 0.446 53.064 ( 2.040 -2.040 -6.309) 6.937 53.158 ( 1.592 -1.592 -0.101) 2.254 53.935 ( -7.315 7.315 -1.161) 10.409 62.748 ( -1.533 1.533 0.066) 2.169 62.869 ( -0.602 0.602 7.576) 7.624 63.282 ( 0.377 -0.377 0.194) 0.567 ======================= Grid point 19 (14/56) ======================= q-point: (-0.27 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.192 ( 10.433 -10.433 -2.338) 14.938 1.206 ( 8.702 -8.702 -2.594) 12.577 1.897 ( 13.937 -13.937 -9.649) 21.945 3.393 ( -5.127 5.127 -4.745) 8.665 3.518 ( -3.426 3.426 1.658) 5.122 3.800 ( 1.652 -1.652 -0.902) 2.504 3.813 ( -0.955 0.955 -1.266) 1.851 3.886 ( 3.652 -3.652 1.861) 5.490 4.415 ( -5.284 5.284 6.372) 9.821 11.654 ( 0.005 -0.005 0.016) 0.017 11.654 ( -0.041 0.041 0.004) 0.058 11.662 ( 0.032 -0.032 -0.050) 0.068 23.750 ( -0.019 0.019 -0.185) 0.187 23.759 ( 0.106 -0.106 -0.061) 0.162 23.761 ( 0.090 -0.090 0.040) 0.134 24.540 ( -0.041 0.041 0.031) 0.066 24.541 ( 0.017 -0.017 0.129) 0.131 24.556 ( 0.121 -0.121 -0.174) 0.244 26.127 ( 0.283 -0.283 -0.127) 0.419 26.128 ( 0.282 -0.282 -0.099) 0.411 26.185 ( -0.423 0.423 0.209) 0.634 52.938 ( 1.704 -1.704 -7.638) 8.009 53.091 ( 3.948 -3.948 -0.147) 5.586 54.125 ( -8.513 8.513 1.937) 12.194 62.814 ( -4.023 4.023 0.058) 5.690 62.979 ( -1.139 1.139 7.664) 7.832 63.273 ( 0.509 -0.509 0.049) 0.721 ======================= Grid point 20 (15/56) ======================= q-point: (-0.18 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.894 ( 12.181 -12.181 -4.064) 17.699 0.945 ( 11.344 -11.344 -2.580) 16.249 1.442 ( 17.445 -17.445 -6.662) 25.554 3.460 ( -4.941 4.941 -3.571) 7.847 3.614 ( -2.908 2.908 2.267) 4.696 3.749 ( 1.464 -1.464 -1.700) 2.679 3.814 ( 0.129 -0.129 -0.146) 0.233 3.830 ( 2.630 -2.630 0.908) 3.828 4.587 ( -4.444 4.444 3.847) 7.368 11.655 ( -0.032 0.032 -0.007) 0.046 11.655 ( -0.039 0.039 0.015) 0.057 11.660 ( 0.057 -0.057 -0.017) 0.082 23.749 ( -0.054 0.054 -0.151) 0.169 23.756 ( 0.113 -0.113 -0.046) 0.166 23.758 ( 0.151 -0.151 0.055) 0.221 24.541 ( -0.051 0.051 0.018) 0.074 24.542 ( -0.003 0.003 0.073) 0.073 24.551 ( 0.154 -0.154 -0.112) 0.244 26.119 ( 0.289 -0.289 -0.107) 0.422 26.120 ( 0.302 -0.302 -0.083) 0.435 26.197 ( -0.446 0.446 0.165) 0.651 52.827 ( 1.098 -1.098 -5.605) 5.816 52.986 ( 4.958 -4.958 -0.101) 7.013 54.345 ( -8.221 8.221 2.257) 11.843 62.922 ( -5.133 5.133 0.028) 7.259 63.082 ( -1.119 1.119 5.203) 5.439 63.260 ( 0.558 -0.558 -0.035) 0.790 ======================= Grid point 21 (16/56) ======================= q-point: (-0.09 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.573 ( 12.892 -12.892 -0.000) 18.232 0.645 ( 13.262 -13.262 -0.000) 18.756 0.970 ( 20.063 -20.063 -0.000) 28.373 3.540 ( -4.089 4.089 0.000) 5.782 3.697 ( 1.574 -1.574 -0.000) 2.227 3.697 ( -2.521 2.521 0.000) 3.566 3.788 ( 1.533 -1.533 -0.000) 2.169 3.803 ( 0.888 -0.888 -0.000) 1.255 4.696 ( -3.032 3.032 0.000) 4.288 11.655 ( -0.052 0.052 0.000) 0.073 11.656 ( -0.029 0.029 0.000) 0.041 11.659 ( 0.061 -0.061 -0.000) 0.086 23.749 ( -0.065 0.065 0.000) 0.092 23.753 ( 0.091 -0.091 -0.000) 0.129 23.755 ( 0.155 -0.155 -0.000) 0.219 24.542 ( -0.045 0.045 0.000) 0.064 24.543 ( -0.017 0.017 0.000) 0.024 24.547 ( 0.142 -0.142 -0.000) 0.201 26.112 ( 0.232 -0.232 -0.000) 0.328 26.113 ( 0.247 -0.247 -0.000) 0.350 26.207 ( -0.364 0.364 0.000) 0.515 52.774 ( 0.531 -0.531 -0.000) 0.751 52.876 ( 4.399 -4.399 -0.000) 6.221 54.529 ( -6.369 6.369 0.000) 9.007 63.036 ( -4.597 4.597 0.000) 6.501 63.136 ( -0.764 0.764 0.000) 1.080 63.248 ( 0.463 -0.463 -0.000) 0.654 ======================= Grid point 24 (17/56) ======================= q-point: ( 0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.790 ( -0.000 0.000 16.889) 16.889 0.790 ( -0.000 0.000 16.889) 16.889 1.403 ( -0.000 0.000 26.770) 26.770 3.464 ( 0.000 -0.000 -6.634) 6.634 3.464 ( 0.000 -0.000 -6.634) 6.634 3.579 ( 0.000 -0.000 -7.138) 7.138 3.879 ( -0.000 0.000 3.384) 3.384 3.879 ( -0.000 0.000 3.384) 3.384 4.769 ( -0.000 0.000 0.197) 0.197 11.653 ( 0.000 -0.000 -0.147) 0.147 11.653 ( 0.000 -0.000 -0.147) 0.147 11.663 ( -0.000 0.000 0.220) 0.220 23.746 ( 0.000 -0.000 -0.197) 0.197 23.756 ( -0.000 0.000 0.184) 0.184 23.756 ( -0.000 0.000 0.184) 0.184 24.542 ( 0.000 -0.000 -0.047) 0.047 24.542 ( 0.000 -0.000 -0.047) 0.047 24.550 ( -0.000 0.000 0.258) 0.258 26.118 ( -0.000 0.000 0.436) 0.436 26.118 ( -0.000 0.000 0.436) 0.436 26.200 ( 0.000 -0.000 -0.643) 0.643 52.775 ( -0.000 0.000 0.397) 0.397 52.775 ( -0.000 0.000 0.397) 0.397 54.388 ( 0.000 -0.000 -12.782) 12.782 63.075 ( 0.000 -0.000 -1.979) 1.979 63.151 ( 0.000 -0.000 -0.036) 0.036 63.261 ( -0.000 0.000 1.007) 1.007 ======================= Grid point 25 (18/56) ======================= q-point: ( 0.27 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.018 ( -3.251 3.251 15.205) 15.885 1.055 ( -5.918 5.918 15.539) 17.650 1.719 ( -2.704 2.704 22.223) 22.550 3.389 ( -0.424 0.424 -7.316) 7.340 3.423 ( -2.431 2.431 -7.730) 8.460 3.505 ( -1.803 1.803 -7.999) 8.396 3.910 ( 0.591 -0.591 3.340) 3.443 3.915 ( 0.222 -0.222 3.447) 3.461 4.716 ( 4.653 -4.653 0.546) 6.603 11.652 ( -0.018 0.018 -0.157) 0.159 11.652 ( -0.045 0.045 -0.154) 0.167 11.665 ( 0.044 -0.044 0.227) 0.236 23.744 ( -0.066 0.066 -0.196) 0.217 23.759 ( -0.028 0.028 0.180) 0.184 23.759 ( -0.056 0.056 0.159) 0.178 24.541 ( 0.021 -0.021 -0.043) 0.052 24.542 ( -0.002 0.002 -0.025) 0.025 24.553 ( -0.038 0.038 0.249) 0.255 26.124 ( -0.078 0.078 0.463) 0.476 26.124 ( -0.091 0.091 0.467) 0.484 26.191 ( 0.141 -0.141 -0.679) 0.707 52.809 ( -2.527 2.527 0.427) 3.600 52.842 ( -4.977 4.977 0.140) 7.040 54.198 ( 2.431 -2.431 -14.837) 15.230 63.013 ( 3.541 -3.541 -0.629) 5.047 63.119 ( 2.695 -2.695 -0.039) 3.812 63.274 ( -0.028 0.028 1.097) 1.097 ======================= Grid point 26 (19/56) ======================= q-point: ( 0.36 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.258 ( -3.599 3.599 12.302) 13.313 1.365 ( -5.413 5.413 14.509) 16.404 2.021 ( -4.958 4.958 15.168) 16.710 3.321 ( -0.987 0.987 -7.265) 7.397 3.354 ( -0.055 0.055 -8.347) 8.347 3.509 ( -5.972 5.972 -8.197) 11.770 3.928 ( 1.025 -1.025 3.060) 3.386 3.946 ( 0.365 -0.365 3.284) 3.324 4.585 ( 7.457 -7.457 1.370) 10.635 11.651 ( -0.044 0.044 -0.142) 0.155 11.652 ( -0.087 0.087 -0.124) 0.174 11.666 ( 0.086 -0.086 0.187) 0.223 23.745 ( -0.156 0.156 -0.153) 0.269 23.761 ( -0.016 0.016 0.083) 0.086 23.761 ( -0.034 0.034 0.142) 0.150 24.540 ( 0.033 -0.033 -0.027) 0.054 24.542 ( 0.003 -0.003 0.043) 0.044 24.557 ( -0.053 0.053 0.157) 0.174 26.131 ( -0.096 0.096 0.413) 0.434 26.132 ( -0.116 0.116 0.443) 0.472 26.179 ( 0.184 -0.184 -0.617) 0.669 52.894 ( -4.309 4.309 0.385) 6.106 52.977 ( -6.292 6.292 0.143) 8.900 53.958 ( 2.966 -2.966 -15.627) 16.180 62.925 ( 4.177 -4.177 1.566) 6.111 63.033 ( 4.615 -4.615 -0.028) 6.527 63.286 ( 0.043 -0.043 1.030) 1.032 ======================= Grid point 27 (20/56) ======================= q-point: ( 0.45 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.444 ( -1.937 1.937 8.742) 9.161 1.602 ( -0.949 0.949 13.403) 13.470 2.276 ( -5.997 5.997 6.624) 10.761 3.261 ( -0.296 0.296 -8.053) 8.064 3.275 ( -1.894 1.894 -6.057) 6.623 3.562 ( -6.215 6.215 -7.535) 11.577 3.933 ( 1.370 -1.370 2.466) 3.136 3.976 ( 0.106 -0.106 3.106) 3.109 4.425 ( 8.335 -8.335 2.723) 12.098 11.651 ( -0.063 0.063 -0.114) 0.145 11.653 ( -0.101 0.101 -0.061) 0.155 11.665 ( 0.107 -0.107 0.105) 0.184 23.748 ( -0.199 0.199 -0.075) 0.291 23.761 ( 0.033 -0.033 -0.041) 0.062 23.763 ( -0.018 0.018 0.092) 0.096 24.539 ( 0.033 -0.033 -0.005) 0.047 24.542 ( 0.031 -0.031 0.139) 0.146 24.559 ( -0.057 0.057 0.008) 0.081 26.137 ( -0.047 0.047 0.302) 0.309 26.139 ( -0.059 0.059 0.380) 0.389 26.169 ( 0.111 -0.111 -0.485) 0.509 53.003 ( -4.759 4.759 0.269) 6.736 53.112 ( -4.570 4.570 0.710) 6.502 53.731 ( 0.857 -0.857 -15.340) 15.388 62.872 ( 3.053 -3.053 3.998) 5.884 62.919 ( 5.138 -5.138 0.003) 7.266 63.294 ( 0.174 -0.174 0.877) 0.911 ======================= Grid point 28 (21/56) ======================= q-point: ( 0.55 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.533 ( 1.033 -1.033 4.808) 5.025 1.701 ( 4.346 -4.346 10.590) 12.244 2.409 ( -2.538 2.538 -1.829) 4.029 3.196 ( -1.711 1.711 -6.893) 7.306 3.276 ( -3.173 3.173 -3.785) 5.870 3.619 ( -5.342 5.342 -5.295) 9.225 3.921 ( 1.724 -1.724 1.634) 2.935 4.023 ( -1.200 1.200 3.404) 3.804 4.282 ( 7.166 -7.166 3.825) 10.832 11.651 ( -0.071 0.071 -0.081) 0.128 11.655 ( -0.068 0.068 0.023) 0.098 11.663 ( 0.090 -0.090 -0.005) 0.128 23.751 ( -0.121 0.121 0.010) 0.171 23.759 ( -0.000 0.000 -0.156) 0.156 23.764 ( 0.019 -0.019 0.036) 0.045 24.539 ( 0.021 -0.021 0.016) 0.034 24.543 ( 0.071 -0.071 0.221) 0.243 24.560 ( -0.048 0.048 -0.139) 0.155 26.140 ( 0.052 -0.052 0.166) 0.181 26.142 ( 0.100 -0.100 0.231) 0.271 26.165 ( -0.094 0.094 -0.260) 0.292 53.104 ( -3.632 3.632 0.118) 5.137 53.162 ( 0.793 -0.793 -1.273) 1.697 53.618 ( -5.295 5.295 -11.064) 13.360 62.812 ( 4.002 -4.002 0.038) 5.660 62.880 ( 1.290 -1.290 5.815) 6.095 63.298 ( 0.322 -0.322 0.697) 0.833 ======================= Grid point 29 (22/56) ======================= q-point: (-0.36 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.506 ( 4.391 -4.391 1.465) 6.380 1.645 ( 8.827 -8.827 6.217) 13.946 2.337 ( 4.376 -4.376 -6.514) 8.985 3.187 ( -3.446 3.446 -5.130) 7.076 3.333 ( -4.295 4.295 -1.432) 6.240 3.687 ( -4.471 4.471 -2.645) 6.854 3.891 ( 2.085 -2.085 0.769) 3.047 4.076 ( 1.916 -1.916 2.890) 3.962 4.222 ( 0.209 -0.209 4.249) 4.260 11.652 ( -0.070 0.070 -0.045) 0.108 11.656 ( 0.032 -0.032 0.100) 0.110 11.661 ( 0.010 -0.010 -0.104) 0.105 23.752 ( 0.072 -0.072 -0.061) 0.119 23.760 ( -0.127 0.127 -0.079) 0.196 23.763 ( 0.064 -0.064 -0.005) 0.090 24.539 ( 0.001 -0.001 0.024) 0.024 24.544 ( 0.100 -0.100 0.236) 0.275 24.558 ( -0.021 0.021 -0.210) 0.212 26.138 ( 0.169 -0.169 0.049) 0.243 26.139 ( 0.240 -0.240 0.033) 0.341 26.168 ( -0.296 0.296 -0.009) 0.418 53.061 ( 3.594 -3.594 -5.151) 7.236 53.162 ( -1.216 1.216 -0.004) 1.719 53.713 ( -9.300 9.300 -3.700) 13.662 62.748 ( 1.497 -1.497 0.052) 2.117 62.939 ( -0.338 0.338 6.062) 6.081 63.296 ( 0.469 -0.469 0.497) 0.830 ======================= Grid point 30 (23/56) ======================= q-point: (-0.27 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.376 ( 7.388 -7.388 -0.265) 10.451 1.452 ( 11.837 -11.837 1.798) 16.837 2.094 ( 10.377 -10.377 -5.098) 15.535 3.233 ( -4.607 4.607 -2.979) 7.164 3.430 ( -4.718 4.718 -0.042) 6.672 3.752 ( -2.995 2.995 -1.050) 4.364 3.845 ( 2.349 -2.349 0.113) 3.325 4.006 ( 4.855 -4.855 1.453) 7.018 4.346 ( -5.384 5.384 3.090) 8.218 11.653 ( -0.064 0.064 -0.014) 0.092 11.656 ( 0.084 -0.084 0.050) 0.129 11.661 ( -0.034 0.034 -0.061) 0.077 23.749 ( 0.065 -0.065 -0.098) 0.134 23.761 ( 0.102 -0.102 -0.019) 0.145 23.762 ( -0.048 0.048 0.007) 0.068 24.539 ( -0.022 0.022 0.017) 0.036 24.544 ( 0.093 -0.093 0.146) 0.197 24.556 ( 0.035 -0.035 -0.150) 0.158 26.133 ( 0.300 -0.300 -0.036) 0.425 26.133 ( 0.267 -0.267 -0.013) 0.378 26.177 ( -0.414 0.414 0.070) 0.590 52.923 ( 3.248 -3.248 -4.300) 6.292 53.156 ( 1.665 -1.665 -0.046) 2.355 53.918 ( -10.144 10.144 -0.267) 14.348 62.749 ( -1.536 1.536 0.035) 2.173 63.020 ( -1.359 1.359 4.141) 4.565 63.288 ( 0.597 -0.597 0.252) 0.880 ======================= Grid point 31 (24/56) ======================= q-point: (-0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.170 ( 13.106 -13.106 -0.000) 18.534 1.176 ( 9.792 -9.792 -0.000) 13.848 1.775 ( 14.683 -14.683 -0.000) 20.765 3.326 ( -4.993 4.993 0.000) 7.062 3.536 ( -4.401 4.401 0.000) 6.224 3.790 ( 2.385 -2.385 -0.000) 3.372 3.797 ( -1.410 1.410 0.000) 1.994 3.912 ( 3.998 -3.998 -0.000) 5.653 4.494 ( -5.579 5.579 0.000) 7.890 11.654 ( 0.028 -0.028 -0.000) 0.040 11.654 ( -0.055 0.055 0.000) 0.078 11.661 ( 0.015 -0.015 -0.000) 0.021 23.747 ( 0.003 -0.003 -0.000) 0.005 23.758 ( 0.120 -0.120 -0.000) 0.170 23.761 ( 0.069 -0.069 -0.000) 0.097 24.540 ( -0.041 0.041 0.000) 0.059 24.543 ( 0.048 -0.048 -0.000) 0.069 24.553 ( 0.107 -0.107 -0.000) 0.151 26.126 ( 0.319 -0.319 -0.000) 0.451 26.127 ( 0.317 -0.317 -0.000) 0.448 26.187 ( -0.471 0.471 0.000) 0.666 52.833 ( 2.273 -2.273 -0.000) 3.215 53.090 ( 3.976 -3.976 -0.000) 5.623 54.149 ( -9.798 9.798 0.000) 13.857 62.815 ( -4.020 4.020 0.000) 5.685 63.080 ( -1.575 1.575 0.000) 2.227 63.275 ( 0.647 -0.647 -0.000) 0.915 ======================= Grid point 36 (25/56) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.161 ( -0.000 0.000 15.536) 15.536 1.161 ( -0.000 0.000 15.536) 15.536 1.939 ( -0.000 0.000 19.975) 19.975 3.296 ( 0.000 -0.000 -8.009) 8.009 3.296 ( 0.000 -0.000 -8.009) 8.009 3.399 ( 0.000 -0.000 -8.299) 8.299 3.954 ( -0.000 0.000 3.139) 3.139 3.954 ( -0.000 0.000 3.139) 3.139 4.775 ( -0.000 0.000 0.304) 0.304 11.650 ( 0.000 -0.000 -0.173) 0.173 11.650 ( 0.000 -0.000 -0.173) 0.173 11.668 ( -0.000 0.000 0.239) 0.239 23.741 ( 0.000 -0.000 -0.212) 0.212 23.760 ( -0.000 0.000 0.172) 0.172 23.760 ( -0.000 0.000 0.172) 0.172 24.541 ( 0.000 -0.000 -0.041) 0.041 24.541 ( 0.000 -0.000 -0.041) 0.041 24.556 ( -0.000 0.000 0.280) 0.280 26.129 ( -0.000 0.000 0.491) 0.491 26.129 ( -0.000 0.000 0.491) 0.491 26.184 ( 0.000 -0.000 -0.716) 0.716 52.785 ( -0.000 0.000 0.446) 0.446 52.785 ( -0.000 0.000 0.446) 0.446 54.045 ( 0.000 -0.000 -16.547) 16.547 63.050 ( 0.000 -0.000 -0.097) 0.097 63.150 ( 0.000 -0.000 -0.038) 0.038 63.287 ( -0.000 0.000 1.234) 1.234 ======================= Grid point 37 (26/56) ======================= q-point: ( 0.36 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.349 ( -1.504 1.504 13.535) 13.701 1.397 ( -5.254 5.254 14.149) 15.981 2.144 ( -0.169 0.169 14.781) 14.782 3.212 ( -0.777 0.777 -7.963) 8.038 3.239 ( -2.211 2.211 -8.090) 8.673 3.318 ( -1.782 1.782 -8.013) 8.400 3.981 ( 0.611 -0.611 2.763) 2.895 3.986 ( 0.150 -0.150 2.756) 2.764 4.731 ( 4.030 -4.030 0.725) 5.745 11.648 ( -0.034 0.034 -0.158) 0.165 11.649 ( -0.069 0.069 -0.154) 0.182 11.670 ( 0.069 -0.069 0.209) 0.231 23.740 ( -0.099 0.099 -0.175) 0.224 23.762 ( -0.001 0.001 0.112) 0.112 23.762 ( -0.015 0.015 0.139) 0.141 24.540 ( 0.014 -0.014 -0.028) 0.034 24.541 ( -0.046 0.046 -0.011) 0.066 24.559 ( 0.026 -0.026 0.227) 0.230 26.135 ( -0.039 0.039 0.441) 0.444 26.135 ( -0.068 0.068 0.453) 0.462 26.175 ( 0.091 -0.091 -0.647) 0.659 52.819 ( -2.497 2.497 0.400) 3.554 52.845 ( -4.598 4.598 0.158) 6.504 53.833 ( 1.964 -1.964 -16.247) 16.483 63.023 ( 2.524 -2.524 1.386) 3.829 63.118 ( 2.690 -2.690 -0.030) 3.804 63.300 ( 0.075 -0.075 1.191) 1.196 ======================= Grid point 38 (27/56) ======================= q-point: ( 0.45 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.518 ( -1.128 1.128 10.045) 10.171 1.686 ( -5.496 5.496 13.245) 15.357 2.273 ( -0.454 0.454 6.677) 6.708 3.157 ( -1.918 1.918 -6.709) 7.237 3.173 ( 0.018 -0.018 -7.027) 7.027 3.330 ( -6.266 6.266 -6.891) 11.225 3.989 ( 1.152 -1.152 2.177) 2.719 4.010 ( 0.229 -0.229 2.214) 2.238 4.622 ( 6.472 -6.472 1.571) 9.287 11.648 ( -0.066 0.066 -0.124) 0.155 11.649 ( -0.131 0.131 -0.107) 0.214 11.670 ( 0.135 -0.135 0.146) 0.240 23.742 ( -0.206 0.206 -0.103) 0.309 23.762 ( 0.062 -0.062 0.010) 0.089 23.764 ( -0.012 0.012 0.092) 0.093 24.540 ( 0.020 -0.020 -0.010) 0.031 24.543 ( -0.081 0.081 0.057) 0.128 24.560 ( 0.066 -0.066 0.103) 0.139 26.140 ( -0.026 0.026 0.326) 0.329 26.142 ( -0.085 0.085 0.387) 0.405 26.166 ( 0.107 -0.107 -0.516) 0.538 52.901 ( -4.245 4.245 0.289) 6.010 52.980 ( -6.726 6.726 0.239) 9.515 53.600 ( 2.705 -2.705 -14.613) 15.106 62.985 ( 2.842 -2.842 3.088) 5.069 63.033 ( 4.599 -4.599 -0.006) 6.504 63.310 ( 0.200 -0.200 1.019) 1.057 ======================= Grid point 39 (28/56) ======================= q-point: ( 0.55 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.615 ( 0.705 -0.705 5.735) 5.821 1.905 ( 0.413 -0.413 12.865) 12.879 2.320 ( -1.930 1.930 -2.762) 3.883 3.102 ( -0.349 0.349 -5.295) 5.318 3.154 ( -3.344 3.344 -4.221) 6.339 3.420 ( -6.951 6.951 -4.332) 10.743 3.978 ( 1.628 -1.628 1.412) 2.701 4.033 ( -0.469 0.469 1.830) 1.946 4.484 ( 7.229 -7.229 2.105) 10.437 11.648 ( -0.085 0.085 -0.080) 0.144 11.652 ( -0.163 0.163 -0.047) 0.235 11.667 ( 0.179 -0.179 0.067) 0.262 23.747 ( -0.263 0.263 -0.020) 0.373 23.760 ( 0.123 -0.123 -0.083) 0.193 23.765 ( 0.010 -0.010 0.044) 0.046 24.539 ( 0.020 -0.020 0.006) 0.028 24.546 ( -0.070 0.070 0.157) 0.186 24.558 ( 0.084 -0.084 -0.066) 0.136 26.143 ( 0.033 -0.033 0.186) 0.192 26.147 ( 0.022 -0.022 0.291) 0.292 26.160 ( -0.021 0.021 -0.347) 0.348 53.008 ( -4.674 4.674 0.149) 6.612 53.133 ( -4.559 4.559 1.517) 6.623 53.403 ( -0.245 0.245 -12.247) 12.252 62.919 ( 5.116 -5.116 0.019) 7.235 62.971 ( 1.752 -1.752 3.821) 4.554 63.314 ( 0.333 -0.333 0.770) 0.902 ======================= Grid point 40 (29/56) ======================= q-point: (-0.36 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.614 ( 3.157 -3.157 1.938) 4.867 1.924 ( 8.184 -8.184 7.571) 13.830 2.310 ( -1.092 1.092 -5.118) 5.346 3.079 ( -1.843 1.843 -2.847) 3.860 3.212 ( -4.555 4.555 -1.556) 6.627 3.539 ( -6.249 6.249 -1.698) 8.999 3.947 ( 2.041 -2.041 0.612) 2.951 4.080 ( -1.997 1.997 1.361) 3.135 4.348 ( 6.336 -6.336 1.604) 9.103 11.650 ( -0.088 0.088 -0.036) 0.129 11.655 ( -0.153 0.153 0.008) 0.217 11.663 ( 0.188 -0.188 -0.003) 0.266 23.753 ( -0.145 0.145 0.084) 0.222 23.756 ( 0.042 -0.042 -0.157) 0.168 23.765 ( 0.043 -0.043 0.010) 0.062 24.539 ( 0.012 -0.012 0.010) 0.019 24.549 ( 0.040 -0.040 0.274) 0.279 24.555 ( 0.016 -0.016 -0.242) 0.243 26.142 ( 0.120 -0.120 0.064) 0.182 26.145 ( 0.229 -0.229 0.054) 0.329 26.161 ( -0.264 0.264 -0.060) 0.378 53.106 ( -3.555 3.555 0.037) 5.028 53.112 ( 4.480 -4.480 -2.212) 6.711 53.448 ( -10.009 10.009 -3.386) 14.555 62.813 ( 3.986 -3.986 0.023) 5.637 62.988 ( 0.246 -0.246 2.828) 2.849 63.312 ( 0.456 -0.456 0.430) 0.775 ======================= Grid point 41 (30/56) ======================= q-point: (-0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.524 ( 5.471 -5.471 -0.000) 7.737 1.735 ( 11.273 -11.273 -0.000) 15.942 2.240 ( 4.813 -4.813 -0.000) 6.807 3.124 ( -3.434 3.434 0.000) 4.856 3.316 ( -5.037 5.037 0.000) 7.124 3.657 ( -4.800 4.800 0.000) 6.788 3.900 ( 2.329 -2.329 -0.000) 3.294 4.110 ( 2.049 -2.049 -0.000) 2.897 4.274 ( -0.721 0.721 0.000) 1.020 11.651 ( -0.080 0.080 0.000) 0.114 11.659 ( -0.116 0.116 0.000) 0.163 11.659 ( 0.165 -0.165 -0.000) 0.234 23.751 ( 0.141 -0.141 -0.000) 0.199 23.759 ( -0.187 0.187 0.000) 0.265 23.763 ( 0.078 -0.078 -0.000) 0.110 24.539 ( -0.003 0.003 0.000) 0.004 24.548 ( 0.168 -0.168 -0.000) 0.237 24.554 ( -0.070 0.070 0.000) 0.099 26.139 ( 0.207 -0.207 -0.000) 0.293 26.140 ( 0.282 -0.282 -0.000) 0.398 26.168 ( -0.357 0.357 0.000) 0.505 52.988 ( 4.473 -4.473 -0.000) 6.326 53.162 ( -1.174 1.174 0.000) 1.660 53.674 ( -10.759 10.759 0.000) 15.216 62.749 ( 1.491 -1.491 -0.000) 2.108 63.015 ( -0.943 0.943 0.000) 1.333 63.303 ( 0.561 -0.561 -0.000) 0.793 ======================= Grid point 48 (31/56) ======================= q-point: ( 0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.483 ( -0.000 0.000 12.308) 12.308 1.483 ( -0.000 0.000 12.308) 12.308 2.304 ( -0.000 0.000 12.015) 12.015 3.112 ( 0.000 -0.000 -7.713) 7.713 3.112 ( 0.000 -0.000 -7.713) 7.713 3.222 ( 0.000 -0.000 -6.776) 6.776 4.017 ( -0.000 0.000 2.249) 2.249 4.017 ( -0.000 0.000 2.249) 2.249 4.783 ( -0.000 0.000 0.359) 0.359 11.646 ( 0.000 -0.000 -0.141) 0.141 11.646 ( 0.000 -0.000 -0.141) 0.141 11.673 ( -0.000 0.000 0.183) 0.183 23.737 ( 0.000 -0.000 -0.161) 0.161 23.764 ( -0.000 0.000 0.111) 0.111 23.764 ( -0.000 0.000 0.111) 0.111 24.540 ( 0.000 -0.000 -0.023) 0.023 24.540 ( 0.000 -0.000 -0.023) 0.023 24.562 ( -0.000 0.000 0.213) 0.213 26.139 ( -0.000 0.000 0.387) 0.387 26.139 ( -0.000 0.000 0.387) 0.387 26.169 ( 0.000 -0.000 -0.560) 0.560 52.794 ( -0.000 0.000 0.351) 0.351 52.794 ( -0.000 0.000 0.351) 0.351 53.680 ( 0.000 -0.000 -14.401) 14.401 63.065 ( -0.000 0.000 1.179) 1.179 63.149 ( 0.000 -0.000 -0.029) 0.029 63.315 ( -0.000 0.000 1.126) 1.126 ======================= Grid point 49 (32/56) ======================= q-point: ( 0.45 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.612 ( -0.334 0.334 8.902) 8.915 1.677 ( -5.631 5.631 9.694) 12.545 2.384 ( 2.586 -2.586 6.408) 7.378 3.045 ( -1.265 1.265 -6.041) 6.300 3.076 ( -2.884 2.884 -5.596) 6.924 3.162 ( -1.468 1.468 -5.148) 5.551 4.031 ( 0.639 -0.639 1.575) 1.816 4.036 ( 0.198 -0.198 1.550) 1.575 4.747 ( 3.400 -3.400 0.555) 4.840 11.645 ( -0.043 0.043 -0.100) 0.117 11.646 ( -0.085 0.085 -0.097) 0.155 11.674 ( 0.086 -0.086 0.125) 0.174 23.737 ( -0.129 0.129 -0.103) 0.209 23.764 ( 0.053 -0.053 0.052) 0.091 23.765 ( -0.005 0.005 0.071) 0.071 24.540 ( 0.008 -0.008 -0.011) 0.016 24.541 ( -0.082 0.082 -0.001) 0.117 24.563 ( 0.077 -0.077 0.134) 0.173 26.143 ( -0.009 0.009 0.269) 0.269 26.144 ( -0.070 0.070 0.290) 0.307 26.163 ( 0.072 -0.072 -0.406) 0.419 52.826 ( -2.467 2.467 0.241) 3.497 52.849 ( -4.370 4.370 0.172) 6.183 53.511 ( 1.999 -1.999 -10.815) 11.179 63.061 ( 1.489 -1.489 1.538) 2.607 63.118 ( 2.678 -2.678 -0.015) 3.788 63.325 ( 0.128 -0.128 0.872) 0.890 ======================= Grid point 50 (33/56) ======================= q-point: ( 0.55 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.687 ( 0.468 -0.468 4.166) 4.218 1.934 ( -7.850 7.850 7.174) 13.218 2.333 ( 4.746 -4.746 -0.386) 6.723 3.039 ( -2.802 2.802 -3.009) 4.976 3.057 ( 0.114 -0.114 -2.757) 2.762 3.220 ( -6.781 6.781 -2.514) 9.914 4.023 ( 1.225 -1.225 0.790) 1.904 4.045 ( 0.140 -0.140 0.799) 0.823 4.649 ( 5.678 -5.678 0.670) 8.058 11.646 ( -0.076 0.076 -0.049) 0.119 11.648 ( -0.155 0.155 -0.043) 0.223 11.672 ( 0.162 -0.162 0.055) 0.236 23.740 ( -0.245 0.245 -0.036) 0.349 23.762 ( 0.129 -0.129 -0.006) 0.182 23.765 ( 0.002 -0.002 0.030) 0.030 24.540 ( 0.012 -0.012 -0.001) 0.017 24.544 ( -0.153 0.153 0.026) 0.218 24.561 ( 0.159 -0.159 0.035) 0.228 26.145 ( 0.015 -0.015 0.124) 0.126 26.149 ( -0.117 0.117 0.227) 0.281 26.157 ( 0.110 -0.110 -0.274) 0.315 52.906 ( -4.199 4.199 0.107) 5.940 52.989 ( -7.510 7.510 0.429) 10.630 53.349 ( 3.559 -3.559 -6.278) 8.047 63.033 ( 4.582 -4.582 0.001) 6.480 63.041 ( 1.677 -1.677 1.445) 2.777 63.328 ( 0.253 -0.253 0.485) 0.602 ======================= Grid point 51 (34/56) ======================= q-point: (-0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.684 ( 1.810 -1.810 -0.000) 2.560 2.169 ( -7.135 7.135 0.000) 10.091 2.169 ( 7.745 -7.745 -0.000) 10.954 3.039 ( -0.313 0.313 0.000) 0.443 3.102 ( -4.049 4.049 0.000) 5.727 3.372 ( -7.329 7.329 0.000) 10.365 3.994 ( 1.714 -1.714 -0.000) 2.424 4.054 ( -0.746 0.746 0.000) 1.055 4.509 ( 6.759 -6.759 -0.000) 9.559 11.647 ( -0.092 0.092 0.000) 0.130 11.651 ( -0.185 0.185 0.000) 0.261 11.668 ( 0.205 -0.205 -0.000) 0.290 23.747 ( -0.302 0.302 0.000) 0.428 23.759 ( 0.177 -0.177 -0.000) 0.251 23.765 ( 0.020 -0.020 -0.000) 0.028 24.539 ( 0.014 -0.014 -0.000) 0.020 24.548 ( -0.182 0.182 0.000) 0.258 24.557 ( 0.211 -0.211 -0.000) 0.298 26.145 ( 0.063 -0.063 -0.000) 0.090 26.151 ( 0.211 -0.211 -0.000) 0.298 26.155 ( -0.230 0.230 0.000) 0.325 53.010 ( -4.640 4.640 0.000) 6.562 53.195 ( -9.812 9.812 0.000) 13.877 53.212 ( 4.857 -4.857 -0.000) 6.868 62.920 ( 5.105 -5.105 -0.000) 7.220 63.018 ( 1.077 -1.077 -0.000) 1.524 63.324 ( 0.364 -0.364 -0.000) 0.515 ======================= Grid point 60 (35/56) ======================= q-point: ( 0.45 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.692 ( -0.000 0.000 5.184) 5.184 1.692 ( -0.000 0.000 5.184) 5.184 2.486 ( -0.000 0.000 3.951) 3.951 2.973 ( 0.000 -0.000 -3.638) 3.638 2.973 ( 0.000 -0.000 -3.638) 3.638 3.110 ( 0.000 -0.000 -2.638) 2.638 4.052 ( -0.000 0.000 0.819) 0.819 4.052 ( -0.000 0.000 0.819) 0.819 4.789 ( -0.000 0.000 0.176) 0.176 11.644 ( 0.000 -0.000 -0.054) 0.054 11.644 ( 0.000 -0.000 -0.054) 0.054 11.676 ( -0.000 0.000 0.068) 0.068 23.734 ( 0.000 -0.000 -0.060) 0.060 23.765 ( -0.000 0.000 0.037) 0.037 23.765 ( -0.000 0.000 0.037) 0.037 24.540 ( 0.000 -0.000 -0.006) 0.006 24.540 ( 0.000 -0.000 -0.006) 0.006 24.565 ( -0.000 0.000 0.080) 0.080 26.145 ( -0.000 0.000 0.147) 0.147 26.145 ( -0.000 0.000 0.147) 0.147 26.160 ( 0.000 -0.000 -0.212) 0.212 52.800 ( -0.000 0.000 0.133) 0.133 52.800 ( -0.000 0.000 0.133) 0.133 53.440 ( 0.000 -0.000 -5.742) 5.742 63.089 ( -0.000 0.000 0.664) 0.664 63.149 ( 0.000 -0.000 -0.010) 0.010 63.334 ( -0.000 0.000 0.493) 0.493 ======================= Grid point 61 (36/56) ======================= q-point: (-0.45 -0.55 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.721 ( 0.171 -0.171 -0.000) 0.241 1.797 ( -6.216 6.216 0.000) 8.791 2.451 ( 4.429 -4.429 -0.000) 6.264 2.970 ( -1.562 1.562 0.000) 2.209 3.009 ( -3.609 3.609 0.000) 5.104 3.101 ( -1.314 1.314 0.000) 1.858 4.050 ( 0.650 -0.650 -0.000) 0.919 4.054 ( 0.226 -0.226 -0.000) 0.320 4.754 ( 3.144 -3.144 -0.000) 4.447 11.644 ( -0.045 0.045 0.000) 0.064 11.644 ( -0.091 0.091 0.000) 0.128 11.675 ( 0.092 -0.092 -0.000) 0.131 23.736 ( -0.141 0.141 0.000) 0.199 23.765 ( 0.075 -0.075 -0.000) 0.106 23.766 ( -0.002 0.002 0.000) 0.002 24.540 ( 0.005 -0.005 -0.000) 0.007 24.541 ( -0.096 0.096 0.000) 0.136 24.565 ( 0.097 -0.097 -0.000) 0.137 26.146 ( 0.003 -0.003 -0.000) 0.004 26.147 ( -0.095 0.095 0.000) 0.135 26.158 ( 0.088 -0.088 -0.000) 0.125 52.829 ( -2.454 2.454 0.000) 3.470 52.851 ( -4.365 4.365 0.000) 6.173 53.382 ( 2.140 -2.140 -0.000) 3.026 63.080 ( 1.074 -1.074 -0.000) 1.520 63.118 ( 2.672 -2.672 -0.000) 3.779 63.336 ( 0.134 -0.134 -0.000) 0.190 ======================= Grid point 148 (37/56) ======================= q-point: ( 0.27 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.905 ( -0.000 9.332 15.402) 18.008 0.941 ( -0.000 10.529 13.432) 17.067 1.495 ( -0.000 8.454 23.221) 24.712 3.422 ( 0.000 -3.315 -6.184) 7.016 3.583 ( 0.000 -0.235 -6.898) 6.902 3.602 ( -0.000 9.949 -6.830) 12.068 3.848 ( -0.000 -2.412 2.565) 3.521 3.887 ( -0.000 0.526 4.680) 4.710 4.664 ( 0.000 -7.817 -0.113) 7.818 11.654 ( 0.000 0.028 -0.098) 0.102 11.654 ( 0.000 0.047 -0.150) 0.157 11.662 ( -0.000 -0.063 0.193) 0.203 23.747 ( 0.000 0.044 -0.151) 0.157 23.757 ( -0.000 0.043 0.176) 0.181 23.759 ( -0.000 0.160 0.136) 0.210 24.541 ( 0.000 -0.056 -0.039) 0.069 24.542 ( -0.000 0.024 -0.021) 0.032 24.551 ( -0.000 0.090 0.210) 0.229 26.120 ( -0.000 0.178 0.403) 0.441 26.120 ( -0.000 0.210 0.403) 0.455 26.196 ( 0.000 -0.306 -0.592) 0.667 52.790 ( -0.000 1.341 0.906) 1.618 52.922 ( -0.000 9.735 0.399) 9.743 54.321 ( 0.000 -5.473 -11.966) 13.158 62.967 ( 0.000 -8.059 -1.501) 8.198 63.119 ( 0.000 -1.703 -0.651) 1.823 63.264 ( -0.000 0.288 0.896) 0.941 ======================= Grid point 149 (38/56) ======================= q-point: ( 0.36 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.178 ( 0.117 9.703 12.182) 15.574 1.227 ( -3.369 7.981 13.646) 16.164 1.855 ( -4.569 9.186 17.155) 19.989 3.329 ( -3.246 -3.742 -6.477) 8.154 3.486 ( 1.404 -0.191 -7.448) 7.582 3.653 ( -1.541 10.557 -7.198) 12.870 3.841 ( -0.988 -4.090 1.770) 4.565 3.949 ( 1.617 1.945 5.294) 5.867 4.538 ( 3.821 -9.733 -0.021) 10.456 11.653 ( -0.000 0.053 -0.152) 0.161 11.654 ( -0.026 0.082 -0.066) 0.109 11.663 ( 0.005 -0.108 0.165) 0.198 23.747 ( -0.111 0.114 -0.117) 0.197 23.759 ( -0.037 0.051 0.162) 0.174 23.761 ( 0.019 0.079 0.075) 0.111 24.540 ( 0.013 -0.056 -0.023) 0.062 24.542 ( 0.080 0.053 0.022) 0.098 24.555 ( -0.098 0.066 0.154) 0.194 26.127 ( -0.069 0.205 0.398) 0.452 26.128 ( -0.054 0.216 0.400) 0.458 26.185 ( 0.117 -0.327 -0.580) 0.676 52.856 ( -4.893 2.491 1.406) 5.668 53.039 ( -0.774 8.600 0.331) 8.641 54.099 ( 1.268 -6.064 -13.417) 14.778 62.862 ( 0.485 -7.618 -0.130) 7.635 63.061 ( 4.535 -2.136 -0.686) 5.060 63.277 ( 0.105 0.306 0.894) 0.951 ======================= Grid point 150 (39/56) ======================= q-point: ( 0.45 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.390 ( 0.455 6.643 8.797) 11.033 1.476 ( 0.076 5.125 12.729) 13.722 2.182 ( -7.268 8.183 9.974) 14.807 3.263 ( -4.848 -3.259 -6.177) 8.502 3.386 ( 0.515 -0.248 -7.169) 7.192 3.705 ( -1.099 9.747 -7.202) 12.169 3.820 ( -2.652 -5.550 0.811) 6.204 4.014 ( 3.425 3.760 5.482) 7.478 4.371 ( 5.824 -10.199 1.166) 11.803 11.652 ( -0.045 0.042 -0.149) 0.161 11.655 ( 0.014 0.116 0.007) 0.117 11.663 ( -0.015 -0.127 0.091) 0.157 23.749 ( -0.149 0.164 -0.060) 0.230 23.761 ( 0.004 -0.019 -0.012) 0.023 23.762 ( -0.034 0.031 0.106) 0.115 24.539 ( 0.026 -0.043 -0.001) 0.050 24.542 ( 0.147 0.052 0.088) 0.179 24.558 ( -0.157 0.039 0.047) 0.168 26.134 ( -0.034 0.176 0.314) 0.362 26.135 ( -0.049 0.153 0.358) 0.392 26.174 ( 0.107 -0.256 -0.482) 0.556 52.976 ( -6.335 3.627 1.626) 7.479 53.130 ( -1.150 4.647 0.130) 4.789 53.870 ( -0.231 -4.877 -13.703) 14.547 62.792 ( 0.331 -5.251 1.869) 5.583 62.965 ( 6.896 -1.828 -0.146) 7.136 63.288 ( 0.276 0.212 0.778) 0.852 ======================= Grid point 151 (40/56) ======================= q-point: ( 0.55 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.508 ( 2.429 2.342 5.528) 6.476 1.616 ( 5.027 1.785 9.604) 10.986 2.398 ( -5.325 3.574 1.851) 6.675 3.228 ( -5.568 -1.426 -5.618) 8.038 3.318 ( -1.866 -0.018 -5.320) 5.638 3.726 ( -1.186 4.126 -5.022) 6.607 3.804 ( -3.805 -2.850 -1.410) 4.959 4.082 ( 4.832 4.850 5.711) 8.916 4.223 ( 5.623 -7.455 3.241) 9.884 11.651 ( -0.089 0.016 -0.125) 0.155 11.656 ( 0.075 0.065 0.076) 0.125 11.663 ( -0.043 -0.067 -0.005) 0.080 23.752 ( -0.080 0.106 -0.006) 0.133 23.760 ( -0.074 -0.057 -0.122) 0.154 23.764 ( 0.002 0.015 0.060) 0.061 24.539 ( 0.030 -0.016 0.019) 0.039 24.542 ( 0.172 0.021 0.148) 0.227 24.560 ( -0.146 0.013 -0.068) 0.161 26.138 ( 0.064 0.067 0.187) 0.209 26.140 ( 0.073 0.063 0.263) 0.280 26.167 ( -0.059 -0.103 -0.311) 0.333 53.100 ( -4.159 3.768 0.958) 5.694 53.163 ( -0.601 -0.621 -0.712) 1.119 53.709 ( -5.314 -1.948 -11.710) 13.006 62.777 ( 0.368 -2.001 2.922) 3.561 62.877 ( 6.527 -0.580 1.776) 6.789 63.293 ( 0.450 0.073 0.618) 0.768 ======================= Grid point 160 (41/56) ======================= q-point: ( 0.36 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.251 ( -0.000 7.486 14.669) 16.469 1.256 ( -0.000 6.912 13.953) 15.571 1.967 ( -0.000 2.959 17.564) 17.811 3.264 ( 0.000 -2.390 -7.463) 7.836 3.405 ( 0.000 0.215 -8.292) 8.295 3.424 ( -0.000 10.201 -8.428) 13.232 3.908 ( 0.000 -3.944 2.566) 4.705 3.983 ( -0.000 2.447 3.755) 4.482 4.675 ( 0.000 -8.207 0.898) 8.256 11.650 ( 0.000 0.039 -0.183) 0.188 11.651 ( -0.000 0.126 -0.123) 0.176 11.667 ( -0.000 -0.120 0.216) 0.247 23.743 ( 0.000 0.139 -0.168) 0.218 23.761 ( -0.000 0.025 0.166) 0.168 23.761 ( -0.000 0.058 0.100) 0.116 24.540 ( 0.000 -0.038 -0.023) 0.045 24.542 ( -0.000 0.079 -0.012) 0.079 24.556 ( -0.000 -0.010 0.221) 0.221 26.130 ( -0.000 0.113 0.458) 0.472 26.130 ( -0.000 0.145 0.460) 0.483 26.182 ( 0.000 -0.208 -0.666) 0.698 52.813 ( -0.000 2.406 1.003) 2.606 52.917 ( -0.000 9.787 -0.498) 9.799 53.995 ( 0.000 -4.145 -16.056) 16.583 62.965 ( 0.000 -7.241 1.158) 7.333 63.108 ( 0.000 -2.541 -0.309) 2.560 63.287 ( -0.000 0.085 1.132) 1.135 ======================= Grid point 161 (42/56) ======================= q-point: ( 0.45 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.450 ( 2.489 6.258 11.562) 13.381 1.542 ( -4.053 6.564 13.521) 15.567 2.175 ( -2.303 3.092 10.290) 10.988 3.173 ( -3.013 -2.307 -6.930) 7.901 3.305 ( 1.204 0.636 -7.868) 7.985 3.469 ( -2.059 11.362 -8.223) 14.176 3.882 ( -1.554 -6.322 1.733) 6.737 4.052 ( 2.189 4.253 3.716) 6.057 4.564 ( 3.348 -10.028 1.803) 10.725 11.649 ( -0.058 0.036 -0.177) 0.189 11.652 ( -0.012 0.219 -0.072) 0.231 11.667 ( 0.038 -0.195 0.165) 0.259 23.744 ( -0.098 0.235 -0.105) 0.276 23.762 ( 0.017 -0.050 0.005) 0.053 23.763 ( -0.021 0.022 0.122) 0.125 24.540 ( 0.017 -0.030 -0.001) 0.035 24.543 ( 0.026 0.123 0.048) 0.134 24.558 ( -0.035 -0.067 0.118) 0.140 26.136 ( -0.014 0.118 0.382) 0.400 26.137 ( -0.046 0.125 0.410) 0.431 26.172 ( 0.068 -0.196 -0.571) 0.607 52.888 ( -3.960 4.011 1.297) 5.784 53.029 ( -1.807 8.665 -0.717) 8.880 53.755 ( 0.842 -4.478 -15.858) 16.500 62.900 ( 0.472 -7.100 2.897) 7.683 63.052 ( 3.920 -2.486 -0.005) 4.642 63.300 ( 0.208 0.054 1.033) 1.055 ======================= Grid point 162 (43/56) ======================= q-point: ( 0.55 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.587 ( 3.737 3.810 8.006) 9.621 1.765 ( 0.573 1.772 12.466) 12.605 2.317 ( -4.355 2.877 1.451) 5.417 3.121 ( -4.264 -1.486 -5.865) 7.401 3.228 ( -0.700 1.117 -6.151) 6.291 3.536 ( -2.083 10.948 -6.521) 12.912 3.841 ( -3.629 -8.503 0.928) 9.292 4.116 ( 4.216 6.481 3.485) 8.481 4.427 ( 4.884 -9.902 2.872) 11.409 11.648 ( -0.123 0.016 -0.144) 0.191 11.655 ( 0.010 0.275 -0.013) 0.275 11.665 ( 0.057 -0.240 0.085) 0.261 23.748 ( -0.152 0.280 -0.027) 0.319 23.760 ( 0.020 -0.156 -0.101) 0.187 23.764 ( -0.002 0.009 0.070) 0.071 24.539 ( 0.034 -0.014 0.015) 0.040 24.545 ( 0.071 0.095 0.147) 0.189 24.558 ( -0.068 -0.077 -0.039) 0.110 26.141 ( 0.052 0.066 0.254) 0.267 26.143 ( -0.012 0.050 0.334) 0.338 26.164 ( 0.008 -0.100 -0.422) 0.434 53.007 ( -4.622 5.135 0.995) 6.980 53.127 ( -2.795 3.640 0.078) 4.590 53.536 ( -1.301 -2.375 -14.404) 14.657 62.860 ( 0.584 -5.233 2.874) 5.998 62.980 ( 5.606 -1.241 1.742) 6.000 63.307 ( 0.433 -0.046 0.860) 0.964 ======================= Grid point 163 (44/56) ======================= q-point: (-0.36 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.626 ( 6.239 0.597 4.220) 7.556 1.832 ( 6.874 -4.418 8.929) 12.103 2.357 ( -2.473 0.124 -4.728) 5.337 3.101 ( -4.182 0.284 -4.756) 6.339 3.221 ( -4.469 1.694 -2.975) 5.630 3.617 ( -1.777 9.435 -3.534) 10.231 3.796 ( -5.916 -10.001 0.129) 11.620 4.186 ( 5.469 8.177 3.262) 10.364 4.304 ( 4.523 -7.237 3.030) 9.056 11.649 ( -0.173 -0.012 -0.096) 0.198 11.657 ( 0.064 0.216 0.062) 0.234 11.662 ( 0.044 -0.184 -0.020) 0.190 23.752 ( -0.053 0.066 0.036) 0.092 23.757 ( -0.088 -0.027 -0.161) 0.185 23.764 ( 0.040 -0.016 0.022) 0.048 24.539 ( 0.037 0.006 0.022) 0.043 24.547 ( 0.124 -0.025 0.230) 0.263 24.557 ( -0.080 -0.005 -0.179) 0.196 26.142 ( 0.156 -0.029 0.126) 0.203 26.145 ( 0.195 -0.104 0.129) 0.256 26.161 ( -0.244 0.101 -0.156) 0.307 53.104 ( -2.050 1.393 -0.516) 2.531 53.131 ( 0.814 -1.885 -2.050) 2.901 53.474 ( -10.036 3.929 -7.241) 12.984 62.817 ( 3.014 -1.917 0.637) 3.628 62.962 ( 2.715 0.291 4.407) 5.185 63.308 ( 0.615 -0.167 0.641) 0.904 ======================= Grid point 164 (45/56) ======================= q-point: (-0.27 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.558 ( 8.852 -2.650 1.421) 9.348 1.717 ( 10.923 -9.156 3.074) 14.581 2.270 ( 4.184 -4.091 -4.256) 7.235 3.122 ( -5.020 2.066 -2.784) 6.101 3.289 ( -6.800 1.990 -0.640) 7.113 3.706 ( -1.749 6.101 -0.673) 6.383 3.750 ( -6.710 -9.679 -0.878) 11.810 4.162 ( 6.616 -4.094 1.895) 8.008 4.319 ( 1.997 9.378 2.354) 9.873 11.650 ( -0.197 -0.037 -0.043) 0.205 11.657 ( 0.071 -0.204 0.058) 0.224 11.662 ( 0.063 0.228 -0.046) 0.241 23.750 ( 0.024 -0.237 -0.061) 0.246 23.759 ( -0.141 0.185 -0.020) 0.233 23.763 ( 0.091 -0.042 -0.005) 0.100 24.539 ( 0.023 0.024 0.015) 0.036 24.546 ( 0.119 -0.155 0.163) 0.254 24.556 ( -0.021 0.079 -0.152) 0.172 26.140 ( 0.272 -0.139 0.040) 0.308 26.140 ( 0.321 -0.174 -0.019) 0.365 26.167 ( -0.428 0.235 0.016) 0.488 52.996 ( 2.953 -5.232 -3.436) 6.921 53.147 ( -1.536 -1.058 -0.442) 1.916 53.637 ( -13.943 6.276 -1.253) 15.342 62.782 ( 3.454 2.090 0.096) 4.038 63.006 ( 0.264 1.554 3.450) 3.793 63.304 ( 0.767 -0.282 0.347) 0.888 ======================= Grid point 165 (46/56) ======================= q-point: (-0.18 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.406 ( 10.747 -5.562 -0.000) 12.101 1.472 ( 12.946 -11.226 -0.000) 17.136 2.088 ( 11.528 -7.212 -0.000) 13.598 3.199 ( -5.979 3.174 0.000) 6.769 3.392 ( -7.568 1.709 0.000) 7.759 3.695 ( -7.698 -12.208 -0.000) 14.432 3.788 ( 0.309 6.120 0.000) 6.127 4.055 ( 6.104 -3.463 -0.000) 7.018 4.441 ( 0.610 11.091 0.000) 11.108 11.651 ( -0.194 -0.049 0.000) 0.200 11.655 ( 0.005 -0.184 -0.000) 0.185 11.663 ( 0.131 0.203 0.000) 0.242 23.747 ( -0.039 -0.187 -0.000) 0.191 23.762 ( 0.100 -0.035 -0.000) 0.106 23.762 ( -0.004 0.029 0.000) 0.029 24.540 ( -0.001 0.040 0.000) 0.040 24.544 ( 0.066 -0.141 -0.000) 0.156 24.556 ( 0.083 0.035 -0.000) 0.090 26.134 ( 0.376 -0.218 -0.000) 0.435 26.134 ( 0.364 -0.189 -0.000) 0.410 26.176 ( -0.534 0.306 0.000) 0.615 52.888 ( 2.500 -4.074 -0.000) 4.780 53.117 ( -0.711 -5.824 -0.000) 5.868 53.870 ( -14.386 6.744 0.000) 15.888 62.796 ( 1.929 5.696 0.000) 6.013 63.053 ( -0.729 2.196 0.000) 2.314 63.292 ( 0.879 -0.349 -0.000) 0.945 ======================= Grid point 172 (47/56) ======================= q-point: ( 0.45 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.556 ( -0.000 6.084 11.606) 13.104 1.560 ( -0.000 5.533 12.153) 13.353 2.276 ( -0.000 -1.728 9.329) 9.488 3.095 ( 0.000 -1.265 -6.990) 7.103 3.226 ( 0.000 0.230 -6.960) 6.964 3.238 ( -0.000 10.057 -7.384) 12.476 3.959 ( 0.000 -4.956 1.867) 5.296 4.056 ( -0.000 3.379 2.534) 4.223 4.698 ( 0.000 -7.082 1.005) 7.153 11.646 ( 0.000 0.018 -0.152) 0.153 11.648 ( -0.000 0.209 -0.105) 0.234 11.671 ( -0.000 -0.161 0.166) 0.231 23.739 ( -0.000 0.217 -0.127) 0.252 23.763 ( 0.000 -0.064 0.051) 0.082 23.764 ( -0.000 0.011 0.105) 0.105 24.540 ( 0.000 -0.008 -0.007) 0.011 24.542 ( -0.000 0.130 -0.000) 0.130 24.561 ( -0.000 -0.114 0.166) 0.201 26.140 ( -0.000 0.059 0.365) 0.369 26.140 ( -0.000 0.101 0.380) 0.393 26.168 ( 0.000 -0.134 -0.539) 0.556 52.834 ( -0.000 3.391 0.778) 3.479 52.907 ( -0.000 8.614 -0.350) 8.621 53.634 ( 0.000 -3.729 -14.416) 14.890 63.007 ( 0.000 -5.415 2.185) 5.840 63.104 ( 0.000 -2.677 0.013) 2.677 63.313 ( -0.000 -0.075 1.070) 1.073 ======================= Grid point 173 (48/56) ======================= q-point: ( 0.55 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.681 ( 5.111 4.940 7.941) 10.658 1.825 ( -6.394 5.998 10.740) 13.864 2.308 ( 0.409 -3.075 1.537) 3.462 3.032 ( -2.983 -0.983 -4.926) 5.842 3.150 ( 1.067 1.058 -5.251) 5.461 3.311 ( -2.656 11.510 -5.040) 12.843 3.915 ( -1.913 -7.600 1.028) 7.904 4.117 ( 2.467 5.410 1.995) 6.272 4.604 ( 2.858 -8.650 1.445) 9.223 11.645 ( -0.095 0.008 -0.115) 0.149 11.651 ( -0.005 0.314 -0.051) 0.318 11.670 ( 0.062 -0.247 0.101) 0.273 23.742 ( -0.113 0.321 -0.059) 0.346 23.762 ( 0.044 -0.177 -0.022) 0.184 23.765 ( -0.004 0.005 0.060) 0.060 24.540 ( 0.030 0.003 0.007) 0.031 24.544 ( -0.058 0.192 0.041) 0.205 24.560 ( 0.044 -0.197 0.061) 0.211 26.144 ( 0.036 0.055 0.236) 0.245 26.146 ( -0.063 0.082 0.309) 0.326 26.160 ( 0.042 -0.121 -0.405) 0.425 52.912 ( -3.122 5.136 0.740) 6.056 53.019 ( -3.009 8.302 -0.011) 8.831 53.430 ( 1.181 -4.628 -11.370) 12.332 62.962 ( 0.389 -6.334 1.931) 6.633 63.063 ( 3.226 -1.599 0.875) 3.706 63.322 ( 0.255 -0.105 0.820) 0.865 ======================= Grid point 174 (49/56) ======================= q-point: ( 0.64 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.725 ( 6.692 2.999 3.415) 8.090 2.037 ( -0.297 -1.127 11.111) 11.172 2.249 ( -2.050 -0.658 -6.852) 7.182 3.020 ( -3.535 -0.743 -2.527) 4.408 3.126 ( -1.984 2.230 -2.450) 3.861 3.435 ( -2.966 11.377 -2.226) 11.966 3.857 ( -4.198 -9.830 0.375) 10.696 4.171 ( 4.363 7.806 1.253) 9.030 4.477 ( 4.389 -8.764 1.251) 9.881 11.646 ( -0.170 -0.011 -0.059) 0.180 11.654 ( 0.008 0.367 -0.009) 0.367 11.667 ( 0.100 -0.299 0.034) 0.317 23.748 ( -0.190 0.361 0.000) 0.408 23.758 ( 0.076 -0.261 -0.059) 0.279 23.765 ( 0.017 -0.010 0.021) 0.029 24.540 ( 0.043 0.011 0.009) 0.046 24.548 ( -0.080 0.202 0.100) 0.239 24.557 ( 0.086 -0.233 -0.058) 0.255 26.145 ( 0.112 0.015 0.102) 0.152 26.149 ( 0.076 -0.098 0.193) 0.229 26.156 ( -0.131 0.067 -0.229) 0.272 53.021 ( -3.490 5.534 0.244) 6.547 53.151 ( -3.257 2.041 2.457) 4.562 53.268 ( -2.165 -0.425 -8.431) 8.715 62.896 ( 2.116 -5.057 0.544) 5.509 63.030 ( 3.150 -0.195 1.667) 3.569 63.323 ( 0.485 -0.172 0.460) 0.690 ======================= Grid point 175 (50/56) ======================= q-point: (-0.27 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.677 ( 8.197 0.508 -0.000) 8.213 1.965 ( 8.536 -9.838 -0.000) 13.025 2.266 ( -2.852 1.358 0.000) 3.158 3.042 ( -3.728 0.502 0.000) 3.761 3.186 ( -5.362 2.627 0.000) 5.971 3.577 ( -2.350 10.093 0.000) 10.363 3.798 ( -6.410 -11.321 -0.000) 13.010 4.224 ( 5.506 9.289 0.000) 10.798 4.341 ( 4.213 -6.864 -0.000) 8.054 11.647 ( -0.205 -0.028 0.000) 0.207 11.658 ( 0.035 0.354 0.000) 0.356 11.662 ( 0.103 -0.305 -0.000) 0.321 23.753 ( 0.078 -0.290 -0.000) 0.301 23.754 ( -0.206 0.321 0.000) 0.382 23.765 ( 0.052 -0.029 -0.000) 0.060 24.539 ( 0.040 0.015 -0.000) 0.043 24.552 ( 0.139 -0.262 -0.000) 0.296 24.553 ( -0.090 0.206 0.000) 0.225 26.144 ( 0.203 -0.046 -0.000) 0.208 26.146 ( 0.249 -0.211 -0.000) 0.327 26.160 ( -0.338 0.203 0.000) 0.395 53.081 ( 3.447 -6.302 -0.000) 7.183 53.109 ( -2.681 3.067 0.000) 4.074 53.399 ( -12.269 7.146 0.000) 14.198 62.823 ( 3.670 -1.820 -0.000) 4.096 63.019 ( 1.462 0.849 0.000) 1.691 63.317 ( 0.653 -0.249 -0.000) 0.698 ======================= Grid point 184 (51/56) ======================= q-point: ( 0.55 0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.752 ( -0.000 5.044 4.837) 6.988 1.774 ( 0.000 6.232 5.600) 8.378 2.397 ( 0.000 -6.321 1.944) 6.613 2.971 ( -0.000 -0.145 -3.205) 3.209 3.110 ( 0.000 0.002 -2.783) 2.783 3.115 ( -0.000 10.767 -2.879) 11.145 3.989 ( 0.000 -5.498 0.683) 5.540 4.096 ( -0.000 3.777 0.904) 3.883 4.716 ( -0.000 -6.169 0.442) 6.185 11.644 ( -0.000 0.001 -0.059) 0.059 11.647 ( -0.000 0.256 -0.042) 0.260 11.674 ( -0.000 -0.184 0.062) 0.194 23.737 ( 0.000 0.262 -0.047) 0.266 23.764 ( -0.000 -0.142 0.014) 0.143 23.765 ( 0.000 0.001 0.034) 0.034 24.540 ( 0.000 0.014 -0.000) 0.014 24.542 ( 0.000 0.161 0.002) 0.161 24.563 ( 0.000 -0.180 0.061) 0.190 26.146 ( 0.000 0.030 0.139) 0.142 26.147 ( 0.000 0.121 0.174) 0.212 26.158 ( -0.000 -0.138 -0.234) 0.272 52.846 ( -0.000 3.979 0.293) 3.989 52.903 ( -0.000 8.049 -0.045) 8.049 53.392 ( 0.000 -4.070 -5.886) 7.156 63.046 ( -0.000 -4.734 0.896) 4.818 63.107 ( 0.000 -2.005 0.178) 2.013 63.332 ( -0.000 -0.130 0.488) 0.505 ======================= Grid point 185 (52/56) ======================= q-point: (-0.36 -0.55 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.778 ( 6.390 4.613 0.000) 7.881 1.971 ( -9.227 8.000 0.000) 12.212 2.300 ( 3.255 -8.017 -0.000) 8.653 2.972 ( -3.116 -0.298 0.000) 3.130 3.087 ( 1.037 1.166 0.000) 1.561 3.253 ( -2.973 11.740 0.000) 12.110 3.927 ( -2.042 -8.035 -0.000) 8.290 4.140 ( 2.539 5.789 0.000) 6.321 4.622 ( 2.672 -7.999 -0.000) 8.434 11.644 ( -0.108 -0.005 0.000) 0.108 11.650 ( -0.002 0.348 0.000) 0.348 11.671 ( 0.071 -0.264 -0.000) 0.273 23.741 ( -0.124 0.354 0.000) 0.375 23.761 ( 0.061 -0.228 -0.000) 0.236 23.766 ( 0.001 -0.003 -0.000) 0.003 24.540 ( 0.036 0.018 0.000) 0.040 24.545 ( -0.099 0.224 0.000) 0.245 24.561 ( 0.081 -0.254 -0.000) 0.266 26.146 ( 0.056 0.035 0.000) 0.066 26.150 ( -0.130 0.166 0.000) 0.211 26.154 ( 0.091 -0.197 -0.000) 0.216 52.920 ( -2.738 5.516 0.000) 6.158 53.023 ( -3.974 8.955 0.000) 9.797 53.290 ( 1.822 -5.703 -0.000) 5.987 62.982 ( 0.721 -6.260 -0.000) 6.301 63.077 ( 2.559 -0.856 -0.000) 2.699 63.332 ( 0.259 -0.136 -0.000) 0.293 ======================= Grid point 297 (53/56) ======================= q-point: ( 0.55 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.664 ( -0.000 2.539 11.658) 11.931 1.740 ( -0.000 9.500 10.050) 13.829 2.261 ( -0.000 0.601 3.226) 3.282 3.064 ( 0.000 -1.300 -5.549) 5.699 3.223 ( 0.000 -0.721 -6.717) 6.755 3.514 ( -0.000 13.116 -7.132) 14.930 3.799 ( 0.000 -8.815 0.548) 8.832 4.166 ( -0.000 6.159 3.668) 7.168 4.485 ( 0.000 -10.889 2.467) 11.165 11.647 ( 0.000 0.031 -0.180) 0.183 11.655 ( 0.000 0.319 -0.013) 0.320 11.666 ( -0.000 -0.297 0.117) 0.319 23.746 ( 0.000 0.325 -0.038) 0.327 23.760 ( -0.000 -0.200 -0.078) 0.215 23.764 ( -0.000 0.022 0.085) 0.088 24.540 ( 0.000 -0.018 0.026) 0.031 24.546 ( 0.000 0.228 0.060) 0.236 24.557 ( 0.000 -0.186 0.045) 0.191 26.142 ( 0.000 0.138 0.309) 0.338 26.142 ( -0.000 0.073 0.329) 0.337 26.164 ( -0.000 -0.165 -0.465) 0.493 52.940 ( -0.000 5.739 1.928) 6.055 53.091 ( -0.000 5.373 -1.027) 5.471 53.529 ( -0.000 -5.067 -14.403) 15.268 62.866 ( -0.000 -5.240 3.256) 6.170 63.052 ( 0.000 -1.946 0.706) 2.070 63.313 ( -0.000 0.083 0.905) 0.909 ======================= Grid point 298 (54/56) ======================= q-point: ( 0.64 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.769 ( 5.104 0.772 8.961) 10.341 1.934 ( 1.836 5.008 8.139) 9.731 2.268 ( -3.589 -0.908 -4.166) 5.573 3.016 ( -2.411 -0.358 -3.905) 4.603 3.155 ( -1.348 -0.478 -4.424) 4.650 3.596 ( -0.327 12.315 -4.606) 13.152 3.699 ( -2.254 -10.762 -0.382) 11.002 4.275 ( 2.052 8.040 3.228) 8.904 4.383 ( 1.951 -9.886 2.704) 10.433 11.646 ( -0.077 0.012 -0.143) 0.163 11.659 ( 0.034 0.353 0.032) 0.356 11.663 ( 0.010 -0.344 0.052) 0.348 23.750 ( -0.061 0.344 0.018) 0.349 23.756 ( -0.008 -0.300 -0.125) 0.325 23.765 ( 0.009 0.009 0.041) 0.043 24.540 ( 0.023 -0.006 0.035) 0.042 24.549 ( 0.085 0.200 0.114) 0.246 24.555 ( -0.074 -0.185 -0.065) 0.209 26.145 ( 0.108 0.049 0.201) 0.233 26.147 ( -0.016 0.058 0.227) 0.235 26.158 ( -0.049 -0.088 -0.320) 0.336 53.048 ( -2.019 6.287 1.431) 6.756 53.120 ( -1.290 -0.820 -0.309) 1.559 53.335 ( -2.030 -3.271 -11.195) 11.838 62.854 ( 0.558 -1.872 2.121) 2.883 63.036 ( 2.374 -0.764 2.062) 3.236 63.321 ( 0.383 0.035 0.692) 0.791 ======================= Grid point 309 (55/56) ======================= q-point: ( 0.64 0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.906 ( 0.000 3.612 8.032) 8.807 1.906 ( -0.000 8.135 4.040) 9.083 2.246 ( 0.000 -6.254 -3.114) 6.987 2.968 ( -0.000 -0.124 -2.397) 2.400 3.109 ( 0.000 -0.136 -2.782) 2.785 3.401 ( 0.000 13.414 -2.518) 13.648 3.809 ( 0.000 -10.118 0.229) 10.120 4.223 ( 0.000 7.286 1.263) 7.394 4.530 ( -0.000 -9.559 1.127) 9.625 11.644 ( -0.000 0.004 -0.072) 0.072 11.654 ( -0.000 0.396 -0.009) 0.396 11.668 ( 0.000 -0.339 0.045) 0.342 23.745 ( -0.000 0.400 -0.015) 0.401 23.759 ( -0.000 -0.301 -0.037) 0.303 23.765 ( -0.000 0.002 0.026) 0.026 24.540 ( 0.000 0.009 0.015) 0.018 24.547 ( 0.000 0.280 0.025) 0.281 24.558 ( 0.000 -0.291 0.013) 0.291 26.147 ( 0.000 0.096 0.120) 0.154 26.149 ( 0.000 0.022 0.248) 0.249 26.155 ( 0.000 -0.105 -0.300) 0.318 52.971 ( 0.000 6.735 0.723) 6.774 53.087 ( -0.000 5.813 0.651) 5.849 53.270 ( -0.000 -5.884 -7.094) 9.217 62.915 ( 0.000 -4.917 0.991) 5.016 63.076 ( 0.000 -0.932 0.930) 1.316 63.330 ( 0.000 -0.048 0.461) 0.463 ======================= Grid point 310 (56/56) ======================= q-point: (-0.27 0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.892 ( 10.297 4.242 -0.000) 11.137 2.104 ( 3.311 -8.917 -0.000) 9.512 2.123 ( -8.970 5.256 0.000) 10.397 2.967 ( -2.170 -0.090 0.000) 2.171 3.103 ( -1.794 0.445 0.000) 1.849 3.543 ( -0.733 12.782 0.000) 12.803 3.696 ( -2.301 -11.947 -0.000) 12.166 4.311 ( 1.969 8.984 0.000) 9.197 4.417 ( 1.920 -9.330 -0.000) 9.526 11.644 ( -0.091 -0.005 0.000) 0.091 11.659 ( 0.022 0.412 0.000) 0.413 11.664 ( 0.033 -0.385 -0.000) 0.386 23.750 ( -0.088 0.404 0.000) 0.413 23.754 ( 0.026 -0.369 -0.000) 0.370 23.765 ( 0.014 -0.003 -0.000) 0.014 24.540 ( 0.032 0.009 -0.000) 0.033 24.551 ( -0.050 0.302 0.000) 0.306 24.554 ( 0.054 -0.318 -0.000) 0.323 26.148 ( 0.147 0.084 0.000) 0.170 26.150 ( 0.101 -0.178 -0.000) 0.205 26.154 ( -0.203 0.090 0.000) 0.222 53.063 ( -1.006 6.251 0.000) 6.332 53.137 ( 1.292 -7.397 -0.000) 7.509 53.180 ( -5.637 3.779 0.000) 6.787 62.876 ( 0.960 -1.893 -0.000) 2.123 63.066 ( 1.702 -0.057 -0.000) 1.703 63.330 ( 0.384 -0.045 -0.000) 0.386 =================== 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 1805.781 1805.781 1805.781 0.000 -0.000 -0.000 3/35937 20.0 499.132 499.132 499.132 0.000 -0.000 -0.000 3/35937 30.0 183.513 183.513 183.513 0.000 -0.000 -0.000 3/35937 40.0 96.189 96.189 96.189 0.000 -0.000 -0.000 3/35937 50.0 62.703 62.703 62.703 0.000 -0.000 -0.000 3/35937 60.0 46.307 46.307 46.307 0.000 -0.000 -0.000 3/35937 70.0 36.838 36.838 36.838 0.000 -0.000 -0.000 3/35937 80.0 30.715 30.715 30.715 0.000 -0.000 -0.000 3/35937 90.0 26.430 26.430 26.430 0.000 -0.000 -0.000 3/35937 100.0 23.255 23.255 23.255 0.000 -0.000 -0.000 3/35937 110.0 20.800 20.800 20.800 0.000 -0.000 -0.000 3/35937 120.0 18.839 18.839 18.839 0.000 -0.000 -0.000 3/35937 130.0 17.232 17.232 17.232 0.000 -0.000 -0.000 3/35937 140.0 15.890 15.890 15.890 0.000 -0.000 -0.000 3/35937 150.0 14.749 14.749 14.749 0.000 -0.000 -0.000 3/35937 160.0 13.765 13.765 13.765 0.000 -0.000 -0.000 3/35937 170.0 12.909 12.909 12.909 0.000 -0.000 -0.000 3/35937 180.0 12.154 12.154 12.154 0.000 -0.000 -0.000 3/35937 190.0 11.485 11.485 11.485 0.000 -0.000 -0.000 3/35937 200.0 10.887 10.887 10.887 0.000 -0.000 -0.000 3/35937 210.0 10.349 10.349 10.349 0.000 -0.000 -0.000 3/35937 220.0 9.863 9.863 9.863 0.000 -0.000 -0.000 3/35937 230.0 9.420 9.420 9.420 0.000 -0.000 -0.000 3/35937 240.0 9.016 9.016 9.016 0.000 -0.000 -0.000 3/35937 250.0 8.646 8.646 8.646 0.000 -0.000 -0.000 3/35937 260.0 8.306 8.306 8.306 0.000 -0.000 -0.000 3/35937 270.0 7.991 7.991 7.991 0.000 -0.000 -0.000 3/35937 280.0 7.700 7.700 7.700 0.000 -0.000 -0.000 3/35937 290.0 7.429 7.429 7.429 0.000 -0.000 -0.000 3/35937 300.0 7.178 7.178 7.178 0.000 -0.000 -0.000 3/35937 310.0 6.943 6.943 6.943 0.000 -0.000 -0.000 3/35937 320.0 6.723 6.723 6.723 0.000 -0.000 -0.000 3/35937 330.0 6.517 6.517 6.517 0.000 -0.000 -0.000 3/35937 340.0 6.324 6.324 6.324 0.000 -0.000 -0.000 3/35937 350.0 6.142 6.142 6.142 0.000 -0.000 -0.000 3/35937 360.0 5.970 5.970 5.970 0.000 -0.000 -0.000 3/35937 370.0 5.808 5.808 5.808 0.000 -0.000 -0.000 3/35937 380.0 5.655 5.655 5.655 0.000 -0.000 -0.000 3/35937 390.0 5.510 5.510 5.510 0.000 -0.000 -0.000 3/35937 400.0 5.373 5.373 5.373 0.000 -0.000 -0.000 3/35937 410.0 5.242 5.242 5.242 0.000 -0.000 -0.000 3/35937 420.0 5.118 5.118 5.118 0.000 -0.000 -0.000 3/35937 430.0 5.000 5.000 5.000 0.000 -0.000 -0.000 3/35937 440.0 4.888 4.888 4.888 0.000 -0.000 -0.000 3/35937 450.0 4.781 4.781 4.781 0.000 -0.000 -0.000 3/35937 460.0 4.678 4.678 4.678 0.000 -0.000 -0.000 3/35937 470.0 4.581 4.581 4.581 0.000 -0.000 -0.000 3/35937 480.0 4.487 4.487 4.487 0.000 -0.000 -0.000 3/35937 490.0 4.397 4.397 4.397 0.000 -0.000 -0.000 3/35937 500.0 4.312 4.312 4.312 0.000 -0.000 -0.000 3/35937 510.0 4.229 4.229 4.229 0.000 -0.000 -0.000 3/35937 520.0 4.150 4.150 4.150 0.000 -0.000 -0.000 3/35937 530.0 4.074 4.074 4.074 0.000 -0.000 -0.000 3/35937 540.0 4.001 4.001 4.001 0.000 -0.000 -0.000 3/35937 550.0 3.931 3.931 3.931 0.000 -0.000 -0.000 3/35937 560.0 3.863 3.863 3.863 0.000 -0.000 -0.000 3/35937 570.0 3.798 3.798 3.798 0.000 -0.000 -0.000 3/35937 580.0 3.735 3.735 3.735 0.000 -0.000 -0.000 3/35937 590.0 3.674 3.674 3.674 0.000 -0.000 -0.000 3/35937 600.0 3.616 3.616 3.616 0.000 -0.000 -0.000 3/35937 610.0 3.559 3.559 3.559 0.000 -0.000 -0.000 3/35937 620.0 3.504 3.504 3.504 0.000 -0.000 -0.000 3/35937 630.0 3.451 3.451 3.451 0.000 -0.000 -0.000 3/35937 640.0 3.400 3.400 3.400 0.000 -0.000 -0.000 3/35937 650.0 3.350 3.350 3.350 0.000 -0.000 -0.000 3/35937 660.0 3.302 3.302 3.302 0.000 -0.000 -0.000 3/35937 670.0 3.255 3.255 3.255 0.000 -0.000 -0.000 3/35937 680.0 3.210 3.210 3.210 0.000 -0.000 -0.000 3/35937 690.0 3.166 3.166 3.166 0.000 -0.000 -0.000 3/35937 700.0 3.124 3.124 3.124 0.000 -0.000 -0.000 3/35937 710.0 3.082 3.082 3.082 0.000 -0.000 -0.000 3/35937 720.0 3.042 3.042 3.042 0.000 -0.000 -0.000 3/35937 730.0 3.003 3.003 3.003 0.000 -0.000 -0.000 3/35937 740.0 2.965 2.965 2.965 0.000 -0.000 -0.000 3/35937 750.0 2.928 2.928 2.928 0.000 -0.000 -0.000 3/35937 760.0 2.892 2.892 2.892 0.000 -0.000 -0.000 3/35937 770.0 2.857 2.857 2.857 0.000 -0.000 -0.000 3/35937 780.0 2.823 2.823 2.823 0.000 -0.000 -0.000 3/35937 790.0 2.789 2.789 2.789 0.000 -0.000 -0.000 3/35937 800.0 2.757 2.757 2.757 0.000 -0.000 -0.000 3/35937 810.0 2.725 2.725 2.725 0.000 -0.000 -0.000 3/35937 820.0 2.694 2.694 2.694 0.000 -0.000 -0.000 3/35937 830.0 2.664 2.664 2.664 0.000 -0.000 -0.000 3/35937 840.0 2.635 2.635 2.635 0.000 -0.000 -0.000 3/35937 850.0 2.606 2.606 2.606 0.000 -0.000 -0.000 3/35937 860.0 2.578 2.578 2.578 0.000 -0.000 -0.000 3/35937 870.0 2.550 2.550 2.550 0.000 -0.000 -0.000 3/35937 880.0 2.524 2.524 2.524 0.000 -0.000 -0.000 3/35937 890.0 2.497 2.497 2.497 0.000 -0.000 -0.000 3/35937 900.0 2.472 2.472 2.472 0.000 -0.000 -0.000 3/35937 910.0 2.447 2.447 2.447 0.000 -0.000 -0.000 3/35937 920.0 2.422 2.422 2.422 0.000 -0.000 -0.000 3/35937 930.0 2.398 2.398 2.398 0.000 -0.000 -0.000 3/35937 940.0 2.375 2.375 2.375 0.000 -0.000 -0.000 3/35937 950.0 2.352 2.352 2.352 0.000 -0.000 -0.000 3/35937 960.0 2.329 2.329 2.329 0.000 -0.000 -0.000 3/35937 970.0 2.307 2.307 2.307 0.000 -0.000 -0.000 3/35937 980.0 2.285 2.285 2.285 0.000 -0.000 -0.000 3/35937 990.0 2.264 2.264 2.264 0.000 -0.000 -0.000 3/35937 1000.0 2.243 2.243 2.243 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 21:10:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|