----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:49:03]------------------------- Compiled with OpenMP support (max 48 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 3.737047755000000 3.737047755000000 b 3.737047755000000 0.000000000000000 3.737047755000000 c 3.737047755000000 3.737047755000000 0.000000000000000 Atomic positions (fractional): *1 Sr 0.25000000000000 0.25000000000000 0.25000000000000 87.620 2 Sr 0.75000000000000 0.75000000000000 0.75000000000000 87.620 *3 H 0.22947289000000 0.77052711000000 0.77052711000000 1.008 4 H 0.77052711000000 0.22947289000000 0.77052711000000 1.008 5 H 0.22947289000000 0.22947289000000 0.77052711000000 1.008 6 H 0.77052711000000 0.22947289000000 0.22947289000000 1.008 7 H 0.22947289000000 0.77052711000000 0.22947289000000 1.008 8 H 0.77052711000000 0.77052711000000 0.22947289000000 1.008 *9 Ru 0.00000000000000 0.00000000000000 0.00000000000000 101.070 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.474095510000001 0.000000000000000 0.000000000000000 b 0.000000000000000 7.474095510000001 0.000000000000000 c 0.000000000000000 0.000000000000000 7.474095510000001 Atomic positions (fractional): *1 Sr 0.25000000000000 0.75000000000000 0.75000000000000 87.620 > 1 2 Sr 0.25000000000000 0.25000000000000 0.75000000000000 87.620 > 2 3 Sr 0.25000000000000 0.25000000000000 0.25000000000000 87.620 > 1 4 Sr 0.25000000000000 0.75000000000000 0.25000000000000 87.620 > 2 5 Sr 0.75000000000000 0.75000000000000 0.25000000000000 87.620 > 1 6 Sr 0.75000000000000 0.25000000000000 0.25000000000000 87.620 > 2 7 Sr 0.75000000000000 0.25000000000000 0.75000000000000 87.620 > 1 8 Sr 0.75000000000000 0.75000000000000 0.75000000000000 87.620 > 2 *9 H 0.77052711000000 0.00000000000000 0.00000000000000 1.008 > 3 10 H 0.50000000000000 0.27052711000000 0.00000000000000 1.008 > 4 11 H 0.50000000000000 0.00000000000000 0.72947289000000 1.008 > 5 12 H 0.22947289000000 0.00000000000000 0.00000000000000 1.008 > 6 13 H 0.50000000000000 0.72947289000000 0.00000000000000 1.008 > 7 14 H 0.00000000000000 0.00000000000000 0.77052711000000 1.008 > 8 15 H 0.77052711000000 0.50000000000000 0.50000000000000 1.008 > 3 16 H 0.50000000000000 0.77052711000000 0.50000000000000 1.008 > 4 17 H 0.50000000000000 0.50000000000000 0.22947289000000 1.008 > 5 18 H 0.22947289000000 0.50000000000000 0.50000000000000 1.008 > 6 19 H 0.50000000000000 0.22947289000000 0.50000000000000 1.008 > 7 20 H 0.00000000000000 0.50000000000000 0.27052711000000 1.008 > 8 21 H 0.27052711000000 0.00000000000000 0.50000000000000 1.008 > 3 22 H 0.00000000000000 0.27052711000000 0.50000000000000 1.008 > 4 23 H 0.00000000000000 0.00000000000000 0.22947289000000 1.008 > 5 24 H 0.72947289000000 0.00000000000000 0.50000000000000 1.008 > 6 25 H 0.00000000000000 0.72947289000000 0.50000000000000 1.008 > 7 26 H 0.50000000000000 0.00000000000000 0.27052711000000 1.008 > 8 27 H 0.27052711000000 0.50000000000000 0.00000000000000 1.008 > 3 28 H 0.00000000000000 0.77052711000000 0.00000000000000 1.008 > 4 29 H 0.00000000000000 0.50000000000000 0.72947289000000 1.008 > 5 30 H 0.72947289000000 0.50000000000000 0.00000000000000 1.008 > 6 31 H 0.00000000000000 0.22947289000000 0.00000000000000 1.008 > 7 32 H 0.50000000000000 0.50000000000000 0.77052711000000 1.008 > 8 *33 Ru 0.00000000000000 0.00000000000000 0.00000000000000 101.070 > 9 34 Ru 0.00000000000000 0.50000000000000 0.50000000000000 101.070 > 9 35 Ru 0.50000000000000 0.00000000000000 0.50000000000000 101.070 > 9 36 Ru 0.50000000000000 0.50000000000000 0.00000000000000 101.070 > 9 -------------------------------- super cell -------------------------------- Lattice vectors: a 7.474095510000001 0.000000000000000 0.000000000000000 b 0.000000000000000 7.474095510000001 0.000000000000000 c 0.000000000000000 0.000000000000000 7.474095510000001 Atomic positions (fractional): *1 Sr 0.25000000000000 0.75000000000000 0.75000000000000 87.620 > 1 2 Sr 0.25000000000000 0.25000000000000 0.75000000000000 87.620 > 2 3 Sr 0.25000000000000 0.25000000000000 0.25000000000000 87.620 > 1 4 Sr 0.25000000000000 0.75000000000000 0.25000000000000 87.620 > 2 5 Sr 0.75000000000000 0.75000000000000 0.25000000000000 87.620 > 1 6 Sr 0.75000000000000 0.25000000000000 0.25000000000000 87.620 > 2 7 Sr 0.75000000000000 0.25000000000000 0.75000000000000 87.620 > 1 8 Sr 0.75000000000000 0.75000000000000 0.75000000000000 87.620 > 2 *9 H 0.77052711000000 0.00000000000000 0.00000000000000 1.008 > 3 10 H 0.50000000000000 0.27052711000000 0.00000000000000 1.008 > 4 11 H 0.50000000000000 0.00000000000000 0.72947289000000 1.008 > 5 12 H 0.22947289000000 0.00000000000000 0.00000000000000 1.008 > 6 13 H 0.50000000000000 0.72947289000000 0.00000000000000 1.008 > 7 14 H 0.00000000000000 0.00000000000000 0.77052711000000 1.008 > 8 15 H 0.77052711000000 0.50000000000000 0.50000000000000 1.008 > 3 16 H 0.50000000000000 0.77052711000000 0.50000000000000 1.008 > 4 17 H 0.50000000000000 0.50000000000000 0.22947289000000 1.008 > 5 18 H 0.22947289000000 0.50000000000000 0.50000000000000 1.008 > 6 19 H 0.50000000000000 0.22947289000000 0.50000000000000 1.008 > 7 20 H 0.00000000000000 0.50000000000000 0.27052711000000 1.008 > 8 21 H 0.27052711000000 0.00000000000000 0.50000000000000 1.008 > 3 22 H 0.00000000000000 0.27052711000000 0.50000000000000 1.008 > 4 23 H 0.00000000000000 0.00000000000000 0.22947289000000 1.008 > 5 24 H 0.72947289000000 0.00000000000000 0.50000000000000 1.008 > 6 25 H 0.00000000000000 0.72947289000000 0.50000000000000 1.008 > 7 26 H 0.50000000000000 0.00000000000000 0.27052711000000 1.008 > 8 27 H 0.27052711000000 0.50000000000000 0.00000000000000 1.008 > 3 28 H 0.00000000000000 0.77052711000000 0.00000000000000 1.008 > 4 29 H 0.00000000000000 0.50000000000000 0.72947289000000 1.008 > 5 30 H 0.72947289000000 0.50000000000000 0.00000000000000 1.008 > 6 31 H 0.00000000000000 0.22947289000000 0.00000000000000 1.008 > 7 32 H 0.50000000000000 0.50000000000000 0.77052711000000 1.008 > 8 *33 Ru 0.00000000000000 0.00000000000000 0.00000000000000 101.070 > 9 34 Ru 0.00000000000000 0.50000000000000 0.50000000000000 101.070 > 9 35 Ru 0.50000000000000 0.00000000000000 0.50000000000000 101.070 > 9 36 Ru 0.50000000000000 0.50000000000000 0.00000000000000 101.070 > 9 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5283933 0.0000000 0.0000000 0.0000000 4.5283933 0.0000000 0.0000000 0.0000000 4.5283933 -------------------------- Born effective charges -------------------------- 1 Sr 2.2604839 0.0000000 0.0000000 0.0000000 2.2604839 0.0000000 0.0000000 0.0000000 2.2604839 2 Sr 2.2604839 0.0000000 0.0000000 0.0000000 2.2604839 0.0000000 0.0000000 0.0000000 2.2604839 3 H -0.9040241 0.0000000 0.0000000 0.0000000 -0.0774157 0.0000000 0.0000000 0.0000000 -0.0774157 4 H -0.0774157 0.0000000 0.0000000 0.0000000 -0.9040241 0.0000000 0.0000000 0.0000000 -0.0774157 5 H -0.0774157 0.0000000 0.0000000 0.0000000 -0.0774157 0.0000000 0.0000000 0.0000000 -0.9040241 6 H -0.9040241 0.0000000 0.0000000 0.0000000 -0.0774157 0.0000000 0.0000000 0.0000000 -0.0774157 7 H -0.0774157 0.0000000 0.0000000 0.0000000 -0.9040241 0.0000000 0.0000000 0.0000000 -0.0774157 8 H -0.0774157 0.0000000 0.0000000 0.0000000 -0.0774157 0.0000000 0.0000000 0.0000000 -0.9040241 9 Ru -2.4032566 0.0000000 0.0000000 0.0000000 -2.4032566 0.0000000 0.0000000 0.0000000 -2.4032566 ---------------------------------------------------------------------------- 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: 56 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 42 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 13 Use standard eigh solver. Tree of FC basis block matrices: - (55, 51), data: False |-- (13, 13), data: True |-- (42, 38), data: True ----- Solver_atoms: 1 -- 36 / 36 Time (Solver_compr_matrix_reshape): 0.000 Solver_block: 80 / 80 - Time: 0.005 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.005 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) 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: 56 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 (zz) 0.00000000 (zz) 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 05:49:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:49:05]------------------------- Compiled with OpenMP support (max 48 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 3.737047755000000 3.737047755000000 b 3.737047755000000 0.000000000000000 3.737047755000000 c 3.737047755000000 3.737047755000000 0.000000000000000 Atomic positions (fractional): 1 Sr 0.25000000000000 0.25000000000000 0.25000000000000 87.620 2 Sr 0.75000000000000 0.75000000000000 0.75000000000000 87.620 3 H 0.22947289000000 0.77052711000000 0.77052711000000 1.008 4 H 0.77052711000000 0.22947289000000 0.77052711000000 1.008 5 H 0.22947289000000 0.22947289000000 0.77052711000000 1.008 6 H 0.77052711000000 0.22947289000000 0.22947289000000 1.008 7 H 0.22947289000000 0.77052711000000 0.22947289000000 1.008 8 H 0.77052711000000 0.77052711000000 0.22947289000000 1.008 9 Ru 0.00000000000000 0.00000000000000 0.00000000000000 101.070 -------------------------------- supercell --------------------------------- Lattice vectors: a 7.474095510000001 0.000000000000000 0.000000000000000 b 0.000000000000000 7.474095510000001 0.000000000000000 c 0.000000000000000 0.000000000000000 7.474095510000001 Atomic positions (fractional): 1 Sr 0.25000000000000 0.75000000000000 0.75000000000000 87.620 > 1 2 Sr 0.25000000000000 0.25000000000000 0.75000000000000 87.620 > 2 3 Sr 0.25000000000000 0.25000000000000 0.25000000000000 87.620 > 1 4 Sr 0.25000000000000 0.75000000000000 0.25000000000000 87.620 > 2 5 Sr 0.75000000000000 0.75000000000000 0.25000000000000 87.620 > 1 6 Sr 0.75000000000000 0.25000000000000 0.25000000000000 87.620 > 2 7 Sr 0.75000000000000 0.25000000000000 0.75000000000000 87.620 > 1 8 Sr 0.75000000000000 0.75000000000000 0.75000000000000 87.620 > 2 9 H 0.77052711000000 0.00000000000000 0.00000000000000 1.008 > 9 10 H 0.50000000000000 0.27052711000000 0.00000000000000 1.008 > 10 11 H 0.50000000000000 0.00000000000000 0.72947289000000 1.008 > 11 12 H 0.22947289000000 0.00000000000000 0.00000000000000 1.008 > 12 13 H 0.50000000000000 0.72947289000000 0.00000000000000 1.008 > 13 14 H 0.00000000000000 0.00000000000000 0.77052711000000 1.008 > 14 15 H 0.77052711000000 0.50000000000000 0.50000000000000 1.008 > 9 16 H 0.50000000000000 0.77052711000000 0.50000000000000 1.008 > 10 17 H 0.50000000000000 0.50000000000000 0.22947289000000 1.008 > 11 18 H 0.22947289000000 0.50000000000000 0.50000000000000 1.008 > 12 19 H 0.50000000000000 0.22947289000000 0.50000000000000 1.008 > 13 20 H 0.00000000000000 0.50000000000000 0.27052711000000 1.008 > 14 21 H 0.27052711000000 0.00000000000000 0.50000000000000 1.008 > 9 22 H 0.00000000000000 0.27052711000000 0.50000000000000 1.008 > 10 23 H 0.00000000000000 0.00000000000000 0.22947289000000 1.008 > 11 24 H 0.72947289000000 0.00000000000000 0.50000000000000 1.008 > 12 25 H 0.00000000000000 0.72947289000000 0.50000000000000 1.008 > 13 26 H 0.50000000000000 0.00000000000000 0.27052711000000 1.008 > 14 27 H 0.27052711000000 0.50000000000000 0.00000000000000 1.008 > 9 28 H 0.00000000000000 0.77052711000000 0.00000000000000 1.008 > 10 29 H 0.00000000000000 0.50000000000000 0.72947289000000 1.008 > 11 30 H 0.72947289000000 0.50000000000000 0.00000000000000 1.008 > 12 31 H 0.00000000000000 0.22947289000000 0.00000000000000 1.008 > 13 32 H 0.50000000000000 0.50000000000000 0.77052711000000 1.008 > 14 33 Ru 0.00000000000000 0.00000000000000 0.00000000000000 101.070 > 33 34 Ru 0.00000000000000 0.50000000000000 0.50000000000000 101.070 > 33 35 Ru 0.50000000000000 0.00000000000000 0.50000000000000 101.070 > 33 36 Ru 0.50000000000000 0.50000000000000 0.00000000000000 101.070 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5283933 0.0000000 0.0000000 0.0000000 4.5283933 0.0000000 0.0000000 0.0000000 4.5283933 -------------------------- Born effective charges -------------------------- 1 Sr 2.2604839 0.0000000 0.0000000 0.0000000 2.2604839 0.0000000 0.0000000 0.0000000 2.2604839 2 Sr 2.2604839 0.0000000 0.0000000 0.0000000 2.2604839 0.0000000 0.0000000 0.0000000 2.2604839 3 H -0.9040241 0.0000000 0.0000000 0.0000000 -0.0774157 0.0000000 0.0000000 0.0000000 -0.0774157 4 H -0.0774157 0.0000000 0.0000000 0.0000000 -0.9040241 0.0000000 0.0000000 0.0000000 -0.0774157 5 H -0.0774157 0.0000000 0.0000000 0.0000000 -0.0774157 0.0000000 0.0000000 0.0000000 -0.9040241 6 H -0.9040241 0.0000000 0.0000000 0.0000000 -0.0774157 0.0000000 0.0000000 0.0000000 -0.0774157 7 H -0.0774157 0.0000000 0.0000000 0.0000000 -0.9040241 0.0000000 0.0000000 0.0000000 -0.0774157 8 H -0.0774157 0.0000000 0.0000000 0.0000000 -0.0774157 0.0000000 0.0000000 0.0000000 -0.9040241 9 Ru -2.4032566 0.0000000 0.0000000 0.0000000 -2.4032566 0.0000000 0.0000000 0.0000000 -2.4032566 ---------------------------------------------------------------------------- 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 (xxy) 0.00000010 (xxy) 0.00000010 (xyx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:49:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:49:06]------------------------- Compiled with OpenMP support (max 48 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 3.737047755000000 3.737047755000000 b 3.737047755000000 0.000000000000000 3.737047755000000 c 3.737047755000000 3.737047755000000 0.000000000000000 Atomic positions (fractional): 1 Sr 0.25000000000000 0.25000000000000 0.25000000000000 87.620 2 Sr 0.75000000000000 0.75000000000000 0.75000000000000 87.620 3 H 0.22947289000000 0.77052711000000 0.77052711000000 1.008 4 H 0.77052711000000 0.22947289000000 0.77052711000000 1.008 5 H 0.22947289000000 0.22947289000000 0.77052711000000 1.008 6 H 0.77052711000000 0.22947289000000 0.22947289000000 1.008 7 H 0.22947289000000 0.77052711000000 0.22947289000000 1.008 8 H 0.77052711000000 0.77052711000000 0.22947289000000 1.008 9 Ru 0.00000000000000 0.00000000000000 0.00000000000000 101.070 -------------------------------- supercell --------------------------------- Lattice vectors: a 7.474095510000001 0.000000000000000 0.000000000000000 b 0.000000000000000 7.474095510000001 0.000000000000000 c 0.000000000000000 0.000000000000000 7.474095510000001 Atomic positions (fractional): 1 Sr 0.25000000000000 0.75000000000000 0.75000000000000 87.620 > 1 2 Sr 0.25000000000000 0.25000000000000 0.75000000000000 87.620 > 2 3 Sr 0.25000000000000 0.25000000000000 0.25000000000000 87.620 > 1 4 Sr 0.25000000000000 0.75000000000000 0.25000000000000 87.620 > 2 5 Sr 0.75000000000000 0.75000000000000 0.25000000000000 87.620 > 1 6 Sr 0.75000000000000 0.25000000000000 0.25000000000000 87.620 > 2 7 Sr 0.75000000000000 0.25000000000000 0.75000000000000 87.620 > 1 8 Sr 0.75000000000000 0.75000000000000 0.75000000000000 87.620 > 2 9 H 0.77052711000000 0.00000000000000 0.00000000000000 1.008 > 9 10 H 0.50000000000000 0.27052711000000 0.00000000000000 1.008 > 10 11 H 0.50000000000000 0.00000000000000 0.72947289000000 1.008 > 11 12 H 0.22947289000000 0.00000000000000 0.00000000000000 1.008 > 12 13 H 0.50000000000000 0.72947289000000 0.00000000000000 1.008 > 13 14 H 0.00000000000000 0.00000000000000 0.77052711000000 1.008 > 14 15 H 0.77052711000000 0.50000000000000 0.50000000000000 1.008 > 9 16 H 0.50000000000000 0.77052711000000 0.50000000000000 1.008 > 10 17 H 0.50000000000000 0.50000000000000 0.22947289000000 1.008 > 11 18 H 0.22947289000000 0.50000000000000 0.50000000000000 1.008 > 12 19 H 0.50000000000000 0.22947289000000 0.50000000000000 1.008 > 13 20 H 0.00000000000000 0.50000000000000 0.27052711000000 1.008 > 14 21 H 0.27052711000000 0.00000000000000 0.50000000000000 1.008 > 9 22 H 0.00000000000000 0.27052711000000 0.50000000000000 1.008 > 10 23 H 0.00000000000000 0.00000000000000 0.22947289000000 1.008 > 11 24 H 0.72947289000000 0.00000000000000 0.50000000000000 1.008 > 12 25 H 0.00000000000000 0.72947289000000 0.50000000000000 1.008 > 13 26 H 0.50000000000000 0.00000000000000 0.27052711000000 1.008 > 14 27 H 0.27052711000000 0.50000000000000 0.00000000000000 1.008 > 9 28 H 0.00000000000000 0.77052711000000 0.00000000000000 1.008 > 10 29 H 0.00000000000000 0.50000000000000 0.72947289000000 1.008 > 11 30 H 0.72947289000000 0.50000000000000 0.00000000000000 1.008 > 12 31 H 0.00000000000000 0.22947289000000 0.00000000000000 1.008 > 13 32 H 0.50000000000000 0.50000000000000 0.77052711000000 1.008 > 14 33 Ru 0.00000000000000 0.00000000000000 0.00000000000000 101.070 > 33 34 Ru 0.00000000000000 0.50000000000000 0.50000000000000 101.070 > 33 35 Ru 0.50000000000000 0.00000000000000 0.50000000000000 101.070 > 33 36 Ru 0.50000000000000 0.50000000000000 0.00000000000000 101.070 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.5283933 0.0000000 0.0000000 0.0000000 4.5283933 0.0000000 0.0000000 0.0000000 4.5283933 -------------------------- Born effective charges -------------------------- 1 Sr 2.2604839 0.0000000 0.0000000 0.0000000 2.2604839 0.0000000 0.0000000 0.0000000 2.2604839 2 Sr 2.2604839 0.0000000 0.0000000 0.0000000 2.2604839 0.0000000 0.0000000 0.0000000 2.2604839 3 H -0.9040241 0.0000000 0.0000000 0.0000000 -0.0774157 0.0000000 0.0000000 0.0000000 -0.0774157 4 H -0.0774157 0.0000000 0.0000000 0.0000000 -0.9040241 0.0000000 0.0000000 0.0000000 -0.0774157 5 H -0.0774157 0.0000000 0.0000000 0.0000000 -0.0774157 0.0000000 0.0000000 0.0000000 -0.9040241 6 H -0.9040241 0.0000000 0.0000000 0.0000000 -0.0774157 0.0000000 0.0000000 0.0000000 -0.0774157 7 H -0.0774157 0.0000000 0.0000000 0.0000000 -0.9040241 0.0000000 0.0000000 0.0000000 -0.0774157 8 H -0.0774157 0.0000000 0.0000000 0.0000000 -0.0774157 0.0000000 0.0000000 0.0000000 -0.9040241 9 Ru -2.4032566 0.0000000 0.0000000 0.0000000 -2.4032566 0.0000000 0.0000000 0.0000000 -2.4032566 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000010 (xxy) 0.00000010 (xxy) 0.00000010 (xyx) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 12 12 12 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.88, Number of G-points: 307, Lambda: 0.20 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/72) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 4.154 ( 0.000 0.000 0.000) 0.000 4.154 ( 0.000 0.000 0.000) 0.000 4.154 ( 0.000 0.000 0.000) 0.000 4.755 ( 0.000 0.000 0.000) 0.000 4.755 ( 0.000 0.000 0.000) 0.000 4.755 ( 0.000 0.000 0.000) 0.000 16.248 ( 0.000 0.000 0.000) 0.000 16.248 ( 0.000 0.000 0.000) 0.000 16.248 ( 0.000 0.000 0.000) 0.000 23.664 ( 0.000 0.000 0.000) 0.000 23.664 ( 0.000 0.000 0.000) 0.000 23.664 ( 0.000 0.000 0.000) 0.000 24.525 ( 0.000 0.000 0.000) 0.000 24.525 ( 0.000 0.000 0.000) 0.000 24.525 ( 0.000 0.000 0.000) 0.000 25.704 ( 0.000 0.000 0.000) 0.000 25.704 ( 0.000 0.000 0.000) 0.000 25.704 ( 0.000 0.000 0.000) 0.000 45.692 ( 0.000 0.000 0.000) 0.000 45.692 ( 0.000 0.000 0.000) 0.000 45.692 ( 0.000 0.000 0.000) 0.000 52.896 ( 0.000 0.000 0.000) 0.000 52.896 ( 0.000 0.000 0.000) 0.000 53.476 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/72) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.617 ( -18.176 18.176 18.176) 31.481 0.617 ( -18.176 18.176 18.176) 31.481 0.888 ( -26.285 26.285 26.285) 45.528 4.133 ( 1.235 -1.235 -1.235) 2.140 4.133 ( 1.235 -1.235 -1.235) 2.140 4.160 ( -0.402 0.402 0.402) 0.697 4.766 ( -0.634 0.634 0.634) 1.098 4.766 ( -0.634 0.634 0.634) 1.098 6.891 ( 2.736 -2.736 -2.736) 4.739 16.284 ( -2.088 2.088 2.088) 3.616 16.284 ( -2.088 2.088 2.088) 3.616 16.285 ( -2.133 2.133 2.133) 3.695 23.674 ( -0.603 0.603 0.603) 1.045 23.675 ( -0.639 0.639 0.639) 1.107 23.675 ( -0.639 0.639 0.639) 1.107 24.514 ( 0.623 -0.623 -0.623) 1.079 24.527 ( -0.129 0.129 0.129) 0.224 24.527 ( -0.129 0.129 0.129) 0.224 25.690 ( 0.800 -0.800 -0.800) 1.386 25.690 ( 0.800 -0.800 -0.800) 1.386 25.708 ( 0.203 -0.203 -0.203) 0.352 45.696 ( -0.221 0.221 0.221) 0.382 45.696 ( -0.221 0.221 0.221) 0.382 47.210 ( 2.006 -2.006 -2.006) 3.475 52.878 ( 1.015 -1.015 -1.015) 1.759 52.878 ( 1.015 -1.015 -1.015) 1.759 53.472 ( 0.255 -0.255 -0.255) 0.442 ======================= Grid point 2 (3/72) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.207 ( -16.957 16.957 16.957) 29.370 1.207 ( -16.957 16.957 16.957) 29.370 1.749 ( -25.036 25.036 25.036) 43.363 4.071 ( 2.431 -2.431 -2.431) 4.210 4.071 ( 2.431 -2.431 -2.431) 4.210 4.181 ( -0.802 0.802 0.802) 1.389 4.796 ( -1.110 1.110 1.110) 1.923 4.796 ( -1.110 1.110 1.110) 1.923 6.755 ( 5.399 -5.399 -5.399) 9.352 16.382 ( -3.615 3.615 3.615) 6.262 16.382 ( -3.615 3.615 3.615) 6.262 16.385 ( -3.689 3.689 3.689) 6.389 23.702 ( -1.043 1.043 1.043) 1.807 23.705 ( -1.112 1.112 1.112) 1.926 23.705 ( -1.112 1.112 1.112) 1.926 24.485 ( 1.091 -1.091 -1.091) 1.890 24.533 ( -0.184 0.184 0.184) 0.318 24.533 ( -0.184 0.184 0.184) 0.318 25.653 ( 1.369 -1.369 -1.369) 2.372 25.653 ( 1.369 -1.369 -1.369) 2.372 25.699 ( 0.350 -0.350 -0.350) 0.606 45.706 ( -0.396 0.396 0.396) 0.687 45.706 ( -0.396 0.396 0.396) 0.687 47.117 ( 3.464 -3.464 -3.464) 6.000 52.831 ( 1.770 -1.770 -1.770) 3.066 52.831 ( 1.770 -1.770 -1.770) 3.066 53.459 ( 0.464 -0.464 -0.464) 0.803 ======================= Grid point 3 (4/72) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.743 ( -14.962 14.962 14.962) 25.916 1.743 ( -14.962 14.962 14.962) 25.916 2.553 ( -22.832 22.832 22.832) 39.546 3.972 ( 3.500 -3.500 -3.500) 6.062 3.972 ( 3.500 -3.500 -3.500) 6.062 4.213 ( -1.153 1.153 1.153) 1.997 4.837 ( -1.300 1.300 1.300) 2.252 4.837 ( -1.300 1.300 1.300) 2.252 6.533 ( 7.783 -7.783 -7.783) 13.481 16.515 ( -4.175 4.175 4.175) 7.230 16.515 ( -4.175 4.175 4.175) 7.230 16.520 ( -4.251 4.251 4.251) 7.363 23.741 ( -1.202 1.202 1.202) 2.082 23.746 ( -1.293 1.293 1.293) 2.239 23.746 ( -1.293 1.293 1.293) 2.239 24.445 ( 1.280 -1.280 -1.280) 2.217 24.539 ( -0.139 0.139 0.139) 0.241 24.539 ( -0.139 0.139 0.139) 0.241 25.603 ( 1.548 -1.548 -1.548) 2.682 25.603 ( 1.548 -1.548 -1.548) 2.682 25.686 ( 0.402 -0.402 -0.402) 0.696 45.721 ( -0.480 0.480 0.480) 0.832 45.721 ( -0.480 0.480 0.480) 0.832 46.989 ( 3.984 -3.984 -3.984) 6.900 52.765 ( 2.063 -2.063 -2.063) 3.573 52.765 ( 2.063 -2.063 -2.063) 3.573 53.442 ( 0.570 -0.570 -0.570) 0.987 ======================= Grid point 4 (5/72) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.198 ( -12.080 12.080 12.080) 20.922 2.198 ( -12.080 12.080 12.080) 20.922 3.260 ( -19.053 19.053 19.053) 33.000 3.842 ( 4.171 -4.171 -4.171) 7.225 3.842 ( 4.171 -4.171 -4.171) 7.225 4.258 ( -1.506 1.506 1.506) 2.608 4.879 ( -1.140 1.140 1.140) 1.975 4.879 ( -1.140 1.140 1.140) 1.975 6.244 ( 9.273 -9.273 -9.273) 16.060 16.648 ( -3.617 3.617 3.617) 6.265 16.648 ( -3.617 3.617 3.617) 6.265 16.656 ( -3.676 3.676 3.676) 6.367 23.779 ( -1.039 1.039 1.039) 1.799 23.787 ( -1.129 1.129 1.129) 1.955 23.787 ( -1.129 1.129 1.129) 1.955 24.403 ( 1.127 -1.127 -1.127) 1.952 24.542 ( -0.045 0.045 0.045) 0.078 24.542 ( -0.045 0.045 0.045) 0.078 25.554 ( 1.303 -1.303 -1.303) 2.258 25.554 ( 1.303 -1.303 -1.303) 2.258 25.673 ( 0.346 -0.346 -0.346) 0.599 45.737 ( -0.436 0.436 0.436) 0.754 45.737 ( -0.436 0.436 0.436) 0.754 46.862 ( 3.436 -3.436 -3.436) 5.952 52.699 ( 1.803 -1.803 -1.803) 3.122 52.699 ( 1.803 -1.803 -1.803) 3.122 53.423 ( 0.523 -0.523 -0.523) 0.905 ======================= Grid point 5 (6/72) ======================= q-point: ( 0.42 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.533 ( -7.564 7.564 7.564) 13.101 2.533 ( -7.564 7.564 7.564) 13.101 3.707 ( 3.531 -3.531 -3.531) 6.116 3.707 ( 3.531 -3.531 -3.531) 6.116 3.785 ( -11.429 11.429 11.429) 19.796 4.320 ( -2.298 2.298 2.298) 3.979 4.910 ( -0.664 0.664 0.664) 1.149 4.910 ( -0.664 0.664 0.664) 1.149 5.943 ( 7.919 -7.919 -7.919) 13.717 16.746 ( -2.090 2.090 2.090) 3.620 16.746 ( -2.090 2.090 2.090) 3.620 16.755 ( -2.120 2.120 2.120) 3.673 23.807 ( -0.599 0.599 0.599) 1.037 23.818 ( -0.656 0.656 0.656) 1.137 23.818 ( -0.656 0.656 0.656) 1.137 24.373 ( 0.659 -0.659 -0.659) 1.141 24.542 ( 0.011 -0.011 -0.011) 0.018 24.542 ( 0.011 -0.011 -0.011) 0.018 25.520 ( 0.733 -0.733 -0.733) 1.270 25.520 ( 0.733 -0.733 -0.733) 1.270 25.664 ( 0.199 -0.199 -0.199) 0.344 45.749 ( -0.260 0.260 0.260) 0.450 45.749 ( -0.260 0.260 0.260) 0.450 46.769 ( 1.978 -1.978 -1.978) 3.427 52.650 ( 1.048 -1.048 -1.048) 1.815 52.650 ( 1.048 -1.048 -1.048) 1.815 53.409 ( 0.314 -0.314 -0.314) 0.544 ======================= Grid point 6 (7/72) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.668 ( -0.000 0.000 0.000) 0.000 2.668 ( -0.000 0.000 0.000) 0.000 3.640 ( -0.000 0.000 0.000) 0.000 3.640 ( -0.000 0.000 0.000) 0.000 3.976 ( 0.000 -0.000 -0.000) 0.000 4.378 ( -0.000 0.000 0.000) 0.000 4.921 ( -0.000 0.000 0.000) 0.000 4.921 ( -0.000 0.000 0.000) 0.000 5.791 ( -0.000 0.000 0.000) 0.000 16.782 ( -0.000 0.000 0.000) 0.000 16.782 ( -0.000 0.000 0.000) 0.000 16.792 ( -0.000 0.000 0.000) 0.000 23.818 ( -0.000 0.000 0.000) 0.000 23.829 ( -0.000 0.000 0.000) 0.000 23.829 ( -0.000 0.000 0.000) 0.000 24.361 ( -0.000 0.000 0.000) 0.000 24.542 ( -0.000 0.000 0.000) 0.000 24.542 ( -0.000 0.000 0.000) 0.000 25.507 ( -0.000 0.000 0.000) 0.000 25.507 ( -0.000 0.000 0.000) 0.000 25.660 ( -0.000 0.000 0.000) 0.000 45.753 ( -0.000 0.000 0.000) 0.000 45.753 ( -0.000 0.000 0.000) 0.000 46.736 ( -0.000 0.000 0.000) 0.000 52.632 ( -0.000 0.000 0.000) 0.000 52.632 ( -0.000 0.000 0.000) 0.000 53.403 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 14 (8/72) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 159 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.601 ( 0.000 0.000 26.688) 26.688 0.601 ( 0.000 0.000 26.688) 26.688 1.159 ( 0.000 0.000 51.151) 51.151 4.082 ( -0.000 -0.000 -6.333) 6.333 4.152 ( -0.000 -0.000 -0.261) 0.261 4.152 ( -0.000 -0.000 -0.261) 0.261 4.751 ( -0.000 -0.000 -0.321) 0.321 4.751 ( -0.000 -0.000 -0.321) 0.321 6.907 ( -0.000 -0.000 -2.723) 2.723 16.286 ( 0.000 0.000 3.341) 3.341 16.301 ( 0.000 0.000 4.629) 4.629 16.301 ( 0.000 0.000 4.629) 4.629 23.668 ( 0.000 0.000 0.342) 0.342 23.668 ( 0.000 0.000 0.342) 0.342 23.698 ( 0.000 0.000 2.976) 2.976 24.522 ( -0.000 -0.000 -0.310) 0.310 24.523 ( -0.000 -0.000 -0.206) 0.206 24.523 ( -0.000 -0.000 -0.206) 0.206 25.690 ( -0.000 -0.000 -1.925) 1.925 25.695 ( -0.000 -0.000 -0.812) 0.812 25.695 ( -0.000 -0.000 -0.812) 0.812 45.679 ( -0.000 -0.000 -1.160) 1.160 45.679 ( -0.000 -0.000 -1.160) 1.160 47.170 ( -0.000 -0.000 -6.682) 6.682 52.893 ( -0.000 -0.000 -0.214) 0.214 52.910 ( 0.000 0.000 1.362) 1.362 53.471 ( -0.000 -0.000 -0.420) 0.420 ======================= Grid point 15 (9/72) ======================= q-point: ( 0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.035 ( -11.527 11.527 21.996) 27.378 1.093 ( -15.056 15.056 21.869) 30.522 1.804 ( -7.785 7.785 46.122) 47.418 3.996 ( -0.044 0.044 -9.186) 9.186 4.126 ( 1.789 -1.789 -0.767) 2.644 4.172 ( -1.636 1.636 0.074) 2.315 4.760 ( -1.036 1.036 -0.238) 1.484 4.774 ( -1.961 1.961 -0.434) 2.808 6.813 ( 4.477 -4.477 -4.503) 7.770 16.355 ( -2.082 2.082 4.544) 5.415 16.383 ( -1.670 1.670 6.315) 6.743 16.383 ( -1.716 1.716 6.313) 6.763 23.682 ( -0.857 0.857 0.477) 1.302 23.682 ( -0.855 0.855 0.479) 1.301 23.738 ( 0.016 -0.016 4.055) 4.055 24.498 ( 1.036 -1.036 -0.772) 1.657 24.523 ( -0.238 0.238 -0.320) 0.464 24.532 ( -0.439 0.439 0.033) 0.621 25.650 ( 0.909 -0.909 -2.467) 2.781 25.673 ( 0.940 -0.940 -1.102) 1.727 25.690 ( -0.264 0.264 -1.266) 1.320 45.671 ( -0.697 0.697 -1.585) 1.866 45.689 ( -1.748 1.748 -1.347) 2.815 47.079 ( 0.160 -0.160 -9.631) 9.634 52.874 ( 1.452 -1.452 -0.290) 2.074 52.882 ( 3.533 -3.533 2.021) 5.389 53.462 ( 0.283 -0.283 -0.502) 0.642 ======================= Grid point 16 (10/72) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.542 ( -13.609 13.609 17.396) 25.942 1.668 ( -14.849 14.849 19.807) 28.867 2.498 ( -11.690 11.690 38.154) 41.582 3.881 ( -0.052 0.052 -11.508) 11.508 4.055 ( 3.418 -3.418 -1.522) 5.068 4.219 ( -1.543 1.543 1.804) 2.831 4.790 ( -1.764 1.764 -0.038) 2.495 4.817 ( -2.328 2.328 -0.517) 3.332 6.616 ( 7.290 -7.290 -7.100) 12.518 16.472 ( -3.386 3.386 4.956) 6.892 16.507 ( -2.583 2.583 6.929) 7.833 16.509 ( -2.661 2.661 6.919) 7.876 23.714 ( -1.395 1.395 0.551) 2.048 23.715 ( -1.464 1.464 0.534) 2.138 23.784 ( 0.202 -0.202 4.424) 4.434 24.461 ( 1.337 -1.337 -0.974) 2.128 24.526 ( -0.377 0.377 -0.418) 0.678 24.541 ( -0.273 0.273 0.120) 0.405 25.599 ( 0.984 -0.984 -2.751) 3.083 25.631 ( 1.551 -1.551 -1.211) 2.505 25.679 ( -0.106 0.106 -1.325) 1.334 45.675 ( -1.306 1.306 -1.747) 2.542 45.716 ( -1.621 1.621 -0.782) 2.422 46.952 ( 0.545 -0.545 -11.341) 11.367 52.816 ( 4.200 -4.200 2.243) 6.349 52.825 ( 2.520 -2.520 -0.308) 3.577 53.448 ( 0.502 -0.502 -0.529) 0.886 ======================= Grid point 17 (11/72) ======================= q-point: ( 0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.012 ( -12.702 12.702 13.757) 22.626 2.177 ( -11.140 11.140 18.795) 24.525 3.151 ( -12.733 12.733 28.377) 33.608 3.749 ( -0.384 0.384 -11.976) 11.988 3.942 ( 4.730 -4.730 -2.483) 7.135 4.278 ( -0.777 0.777 3.823) 3.978 4.834 ( -2.004 2.004 0.190) 2.840 4.864 ( -2.354 2.354 -0.522) 3.369 6.336 ( 9.094 -9.094 -9.812) 16.177 16.605 ( -3.576 3.576 4.483) 6.758 16.640 ( -2.492 2.492 6.296) 7.215 16.644 ( -2.584 2.584 6.280) 7.266 23.754 ( -1.533 1.533 0.506) 2.227 23.756 ( -1.656 1.656 0.476) 2.390 23.824 ( 0.511 -0.511 3.997) 4.062 24.421 ( 1.347 -1.347 -0.787) 2.060 24.530 ( -0.396 0.396 -0.433) 0.709 24.546 ( -0.072 0.072 0.016) 0.103 25.550 ( 0.771 -0.771 -2.402) 2.638 25.581 ( 1.656 -1.656 -1.131) 2.601 25.666 ( -0.093 0.093 -1.279) 1.286 45.689 ( -1.669 1.669 -1.602) 2.853 45.740 ( -1.023 1.023 -0.242) 1.467 46.813 ( 0.015 -0.015 -11.863) 11.863 52.752 ( 4.016 -4.016 2.979) 6.413 52.760 ( 2.922 -2.922 -0.263) 4.141 53.430 ( 0.568 -0.568 -0.475) 0.933 ======================= Grid point 18 (12/72) ======================= q-point: ( 0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.403 ( -9.855 9.855 10.574) 17.494 2.566 ( -5.680 5.680 16.034) 17.934 3.523 ( -4.079 4.079 -8.152) 9.987 3.788 ( -7.644 7.644 15.233) 18.679 3.795 ( 5.192 -5.192 -3.547) 8.154 4.332 ( 0.207 -0.207 4.258) 4.268 4.879 ( -1.690 1.690 0.391) 2.422 4.916 ( -2.141 2.141 1.344) 3.313 6.009 ( 8.745 -8.745 -11.764) 17.068 16.720 ( -2.593 2.593 3.273) 4.915 16.747 ( -1.425 1.425 4.575) 4.999 16.752 ( -1.513 1.513 4.561) 5.038 23.790 ( -1.244 1.244 0.351) 1.794 23.795 ( -1.384 1.384 0.301) 1.981 23.847 ( 0.866 -0.866 2.898) 3.146 24.387 ( 1.058 -1.058 -0.255) 1.518 24.534 ( -0.343 0.343 -0.295) 0.568 24.545 ( 0.061 -0.061 -0.199) 0.217 25.515 ( 0.329 -0.329 -1.542) 1.611 25.537 ( 1.246 -1.246 -0.896) 1.976 25.656 ( -0.197 0.197 -1.149) 1.182 45.712 ( -1.668 1.668 -1.185) 2.640 45.753 ( -0.344 0.344 -0.211) 0.531 46.699 ( -1.515 1.515 -11.094) 11.299 52.695 ( 2.535 -2.535 -0.172) 3.590 52.709 ( 3.451 -3.451 4.330) 6.524 53.414 ( 0.439 -0.439 -0.302) 0.690 ======================= Grid point 19 (13/72) ======================= q-point: ( 0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.664 ( -3.871 3.871 7.192) 9.039 2.742 ( 2.420 -2.420 6.959) 7.755 3.489 ( -5.491 5.491 -9.417) 12.206 3.652 ( 3.043 -3.043 -4.066) 5.921 4.083 ( -0.648 0.648 12.875) 12.907 4.348 ( 0.104 -0.104 -1.089) 1.099 4.914 ( -0.894 0.894 0.531) 1.371 4.985 ( 0.608 -0.608 5.800) 5.863 5.747 ( 1.701 -1.701 -9.661) 9.956 16.785 ( -0.664 0.664 1.661) 1.907 16.798 ( 0.326 -0.326 2.224) 2.271 16.806 ( 0.240 -0.240 2.211) 2.237 23.814 ( -0.590 0.590 0.138) 0.846 23.821 ( -0.727 0.727 0.063) 1.030 23.848 ( 1.178 -1.178 1.417) 2.188 24.370 ( 0.535 -0.535 0.436) 0.873 24.539 ( -0.265 0.265 -0.026) 0.375 24.540 ( 0.041 -0.041 -0.434) 0.438 25.502 ( -0.221 0.221 -0.421) 0.524 25.509 ( 0.467 -0.467 -0.563) 0.867 25.650 ( -0.379 0.379 -0.969) 1.107 45.735 ( -1.278 1.278 -0.601) 1.905 45.749 ( 0.123 -0.123 -0.979) 0.994 46.642 ( -3.566 3.566 -8.924) 10.250 52.648 ( 1.440 -1.440 -0.067) 2.037 52.697 ( 2.681 -2.681 5.864) 6.983 53.405 ( 0.157 -0.157 -0.016) 0.223 ======================= Grid point 20 (14/72) ======================= q-point: (-0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.616 ( 8.708 -8.708 -4.886) 13.249 2.696 ( 6.239 -6.239 2.288) 9.114 3.571 ( -6.464 6.464 -3.076) 9.646 3.609 ( -2.973 2.973 -2.525) 4.905 4.030 ( 11.547 -11.547 0.591) 16.341 4.336 ( -0.028 0.028 -0.042) 0.057 4.929 ( 0.173 -0.173 0.588) 0.637 4.958 ( 4.699 -4.699 1.108) 6.737 5.801 ( -9.763 9.763 1.167) 13.856 16.780 ( 2.286 -2.286 -0.112) 3.234 16.782 ( 1.857 -1.857 0.027) 2.627 16.790 ( 2.053 -2.053 -0.096) 2.905 23.817 ( 0.465 -0.465 -0.039) 0.659 23.827 ( 0.137 -0.137 -0.148) 0.244 23.828 ( 1.159 -1.159 -0.087) 1.642 24.374 ( -0.105 0.105 1.041) 1.051 24.534 ( -0.092 0.092 -0.643) 0.656 24.545 ( -0.147 0.147 0.233) 0.312 25.505 ( -0.468 0.468 -0.193) 0.689 25.515 ( -0.759 0.759 0.704) 1.284 25.651 ( -0.587 0.587 -0.789) 1.145 45.728 ( 0.108 -0.108 -2.290) 2.295 45.753 ( -0.597 0.597 -0.010) 0.845 46.661 ( -5.406 5.406 -5.816) 9.606 52.632 ( -0.079 0.079 0.026) 0.114 52.719 ( 1.856 -1.856 7.019) 7.494 53.407 ( -0.169 0.169 0.298) 0.382 ======================= Grid point 21 (15/72) ======================= q-point: (-0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.291 ( 12.080 -12.080 -10.717) 20.167 2.462 ( 13.834 -13.834 -2.011) 19.668 3.490 ( 14.209 -14.209 -10.144) 22.509 3.705 ( -6.362 6.362 -0.776) 9.030 3.828 ( -0.776 0.776 0.926) 1.435 4.326 ( 2.933 -2.933 3.591) 5.487 4.862 ( 2.008 -2.008 -3.587) 4.575 4.919 ( 1.216 -1.216 0.555) 1.807 6.101 ( -11.728 11.728 6.116) 17.677 16.699 ( 3.931 -3.931 -1.795) 5.842 16.705 ( 3.964 -3.964 -1.682) 5.852 16.718 ( 3.768 -3.768 -1.261) 5.476 23.785 ( 1.473 -1.473 -0.988) 2.306 23.805 ( 0.970 -0.970 -0.360) 1.418 23.812 ( 0.978 -0.978 -0.258) 1.407 24.397 ( -0.704 0.704 1.380) 1.702 24.530 ( -0.212 0.212 -0.816) 0.869 24.549 ( 0.041 -0.041 0.336) 0.341 25.525 ( -1.344 1.344 0.137) 1.905 25.550 ( -1.173 1.173 1.579) 2.291 25.658 ( -0.768 0.768 -0.659) 1.270 45.698 ( -0.317 0.317 -3.330) 3.360 45.760 ( 0.170 -0.170 0.426) 0.489 46.748 ( -6.548 6.548 -2.850) 9.689 52.652 ( -1.595 1.595 0.087) 2.257 52.767 ( 1.124 -1.124 7.331) 7.501 53.418 ( -0.426 0.426 0.506) 0.787 ======================= Grid point 22 (16/72) ======================= q-point: (-0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.855 ( 14.841 -14.841 -13.148) 24.766 2.068 ( 18.041 -18.041 -3.961) 25.819 2.908 ( 24.292 -24.292 -11.196) 36.132 3.846 ( -6.344 6.344 -0.212) 8.975 3.924 ( -4.655 4.655 0.457) 6.598 4.289 ( 3.814 -3.814 3.588) 6.478 4.794 ( 0.098 -0.098 -4.576) 4.578 4.889 ( 1.950 -1.950 0.437) 2.793 6.416 ( -10.072 10.072 5.862) 15.404 16.575 ( 4.833 -4.833 -2.378) 7.236 16.580 ( 4.916 -4.916 -2.325) 7.330 16.600 ( 5.092 -5.092 -1.663) 7.391 23.740 ( 1.325 -1.325 -1.422) 2.352 23.773 ( 1.487 -1.487 -0.361) 2.134 23.780 ( 1.578 -1.578 -0.249) 2.245 24.433 ( -1.092 1.092 1.382) 2.072 24.525 ( -0.251 0.251 -0.899) 0.966 24.549 ( 0.257 -0.257 0.272) 0.455 25.565 ( -1.952 1.952 0.321) 2.779 25.599 ( -1.349 1.349 1.968) 2.741 25.670 ( -0.875 0.875 -0.624) 1.385 45.671 ( -0.806 0.806 -3.467) 3.649 45.755 ( 0.791 -0.791 0.585) 1.262 46.879 ( -6.811 6.811 -0.873) 9.672 52.702 ( -2.677 2.677 0.106) 3.788 52.827 ( 0.602 -0.602 6.491) 6.547 53.435 ( -0.552 0.552 0.504) 0.930 ======================= Grid point 23 (17/72) ======================= q-point: (-0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.350 ( 17.373 -17.373 -11.957) 27.324 1.586 ( 20.994 -20.994 -3.726) 29.922 2.205 ( 28.714 -28.714 -7.800) 41.349 3.974 ( -5.180 5.180 -0.062) 7.326 4.021 ( -3.938 3.938 -0.433) 5.586 4.241 ( 3.181 -3.181 2.093) 4.961 4.754 ( -0.435 0.435 -3.113) 3.174 4.846 ( 2.183 -2.183 0.244) 3.097 6.668 ( -7.570 7.570 3.614) 11.299 16.442 ( 4.754 -4.754 -1.718) 6.939 16.446 ( 4.849 -4.849 -1.700) 7.066 16.465 ( 5.274 -5.274 -1.218) 7.557 23.699 ( 0.986 -0.986 -1.051) 1.746 23.734 ( 1.645 -1.645 -0.249) 2.340 23.740 ( 1.779 -1.779 -0.150) 2.520 24.472 ( -1.162 1.162 1.006) 1.927 24.521 ( -0.232 0.232 -0.746) 0.815 24.544 ( 0.404 -0.404 0.132) 0.586 25.615 ( -2.117 2.117 0.274) 3.007 25.649 ( -1.217 1.217 1.712) 2.428 25.682 ( -0.876 0.876 -0.691) 1.418 45.659 ( -1.068 1.068 -2.426) 2.858 45.739 ( 1.094 -1.094 0.428) 1.605 47.021 ( -6.116 6.116 -0.064) 8.649 52.768 ( -3.031 3.031 0.076) 4.287 52.878 ( 0.303 -0.303 4.200) 4.221 53.452 ( -0.550 0.550 0.296) 0.832 ======================= Grid point 24 (18/72) ======================= q-point: (-0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 279 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.856 ( 19.171 -19.171 0.000) 27.112 1.067 ( 23.057 -23.057 0.000) 32.608 1.478 ( 31.785 -31.785 0.000) 44.951 4.072 ( -3.605 3.605 -0.000) 5.098 4.092 ( -2.741 2.741 -0.000) 3.876 4.195 ( 1.992 -1.992 0.000) 2.817 4.746 ( -0.398 0.398 -0.000) 0.563 4.801 ( 1.860 -1.860 0.000) 2.630 6.829 ( -4.937 4.937 -0.000) 6.982 16.336 ( 3.711 -3.711 0.000) 5.248 16.338 ( 3.792 -3.792 0.000) 5.363 16.350 ( 4.254 -4.254 0.000) 6.015 23.675 ( 0.573 -0.573 0.000) 0.811 23.698 ( 1.388 -1.388 0.000) 1.963 23.701 ( 1.523 -1.523 0.000) 2.154 24.503 ( -0.939 0.939 -0.000) 1.328 24.521 ( -0.176 0.176 -0.000) 0.249 24.535 ( 0.402 -0.402 0.000) 0.569 25.661 ( -1.772 1.772 -0.000) 2.506 25.685 ( -0.837 0.837 -0.000) 1.184 25.694 ( -0.732 0.732 -0.000) 1.036 45.668 ( -0.971 0.971 -0.000) 1.373 45.718 ( 1.023 -1.023 0.000) 1.446 47.141 ( -4.510 4.510 -0.000) 6.378 52.833 ( -2.581 2.581 -0.000) 3.649 52.898 ( 0.141 -0.141 0.000) 0.200 53.465 ( -0.445 0.445 -0.000) 0.629 ======================= Grid point 27 (19/72) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 163 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.184 ( 0.000 0.000 25.413) 25.413 1.184 ( 0.000 0.000 25.413) 25.413 2.265 ( 0.000 0.000 47.697) 47.697 3.878 ( -0.000 -0.000 -11.696) 11.696 4.133 ( -0.000 -0.000 -1.754) 1.754 4.133 ( -0.000 -0.000 -1.754) 1.754 4.747 ( 0.000 0.000 0.151) 0.151 4.747 ( 0.000 0.000 0.151) 0.151 6.812 ( -0.000 -0.000 -5.884) 5.884 16.390 ( 0.000 0.000 5.750) 5.750 16.445 ( 0.000 0.000 7.981) 7.981 16.445 ( 0.000 0.000 7.981) 7.981 23.679 ( 0.000 0.000 0.615) 0.615 23.679 ( 0.000 0.000 0.615) 0.615 23.791 ( 0.000 0.000 5.144) 5.144 24.512 ( -0.000 -0.000 -0.536) 0.536 24.516 ( -0.000 -0.000 -0.432) 0.432 24.516 ( -0.000 -0.000 -0.432) 0.432 25.630 ( -0.000 -0.000 -3.361) 3.361 25.670 ( -0.000 -0.000 -1.381) 1.381 25.670 ( -0.000 -0.000 -1.381) 1.381 45.642 ( -0.000 -0.000 -2.006) 2.006 45.642 ( -0.000 -0.000 -2.006) 2.006 46.948 ( -0.000 -0.000 -13.102) 13.102 52.886 ( -0.000 -0.000 -0.371) 0.371 52.962 ( 0.000 0.000 3.380) 3.380 53.461 ( -0.000 -0.000 -0.406) 0.406 ======================= Grid point 28 (20/72) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.539 ( -6.704 6.704 22.604) 24.511 1.593 ( -10.879 10.879 22.427) 27.197 2.815 ( -2.946 2.946 43.689) 43.887 3.737 ( -0.071 0.071 -13.660) 13.661 4.088 ( 1.666 -1.666 -2.945) 3.772 4.153 ( -3.684 3.684 -2.007) 5.583 4.762 ( -0.931 0.931 0.596) 1.445 4.765 ( -1.239 1.239 -0.049) 1.753 6.679 ( 4.962 -4.962 -7.718) 10.432 16.478 ( -1.684 1.684 6.161) 6.605 16.553 ( -1.144 1.144 8.576) 8.727 16.553 ( -1.186 1.186 8.575) 8.737 23.695 ( -0.815 0.815 0.674) 1.335 23.695 ( -0.817 0.817 0.667) 1.333 23.847 ( 0.377 -0.377 5.527) 5.552 24.481 ( 1.278 -1.278 -0.715) 1.944 24.513 ( -0.247 0.247 -0.525) 0.631 24.528 ( -0.742 0.742 -0.373) 1.114 25.583 ( 0.568 -0.568 -3.482) 3.574 25.644 ( 0.859 -0.859 -1.482) 1.916 25.657 ( -0.259 0.259 -1.612) 1.653 45.628 ( -0.825 0.825 -2.163) 2.458 45.648 ( -2.294 2.294 -2.176) 3.906 46.793 ( -0.499 0.499 -15.602) 15.618 52.866 ( 1.420 -1.420 -0.394) 2.046 52.959 ( 3.819 -3.819 4.850) 7.259 53.453 ( 0.364 -0.364 -0.324) 0.608 ======================= Grid point 29 (21/72) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 476 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.950 ( -8.969 8.969 18.662) 22.565 2.105 ( -13.219 13.219 19.205) 26.801 3.338 ( -3.116 3.116 34.121) 34.404 3.590 ( -1.231 1.231 -12.093) 12.217 3.993 ( 3.194 -3.194 -4.185) 6.158 4.243 ( -5.101 5.101 0.082) 7.215 4.793 ( -1.830 1.830 -1.235) 2.867 4.799 ( -1.553 1.553 0.892) 2.371 6.428 ( 8.469 -8.469 -9.942) 15.565 16.593 ( -2.544 2.544 5.679) 6.723 16.676 ( -1.443 1.443 7.931) 8.189 16.678 ( -1.515 1.515 7.934) 8.218 23.727 ( -1.316 1.316 0.606) 1.957 23.728 ( -1.361 1.361 0.611) 2.019 23.892 ( 0.970 -0.970 5.096) 5.277 24.444 ( 1.369 -1.369 -0.535) 2.008 24.515 ( -0.426 0.426 -0.522) 0.797 24.538 ( -0.472 0.472 -0.453) 0.806 25.534 ( 0.456 -0.456 -3.035) 3.103 25.601 ( 1.381 -1.381 -1.412) 2.409 25.644 ( -0.284 0.284 -1.669) 1.717 45.632 ( -1.585 1.585 -2.018) 3.016 45.685 ( -2.758 2.758 -1.739) 4.270 46.628 ( -1.246 1.246 -16.966) 17.057 52.817 ( 2.452 -2.452 -0.347) 3.486 52.918 ( 5.206 -5.206 6.459) 9.794 53.438 ( 0.588 -0.588 -0.304) 0.886 ======================= Grid point 30 (22/72) ======================= q-point: ( 0.42 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.339 ( -8.673 8.673 15.112) 19.463 2.576 ( -10.312 10.312 16.728) 22.192 3.374 ( 0.578 -0.578 -13.352) 13.377 3.849 ( -5.300 5.300 25.743) 26.811 3.853 ( 4.471 -4.471 -5.498) 8.379 4.366 ( -3.197 3.197 3.915) 5.981 4.830 ( -3.882 3.882 -1.995) 5.841 4.848 ( -1.754 1.754 1.003) 2.675 6.090 ( 10.354 -10.354 -12.389) 19.180 16.707 ( -2.370 2.370 4.450) 5.571 16.783 ( -0.814 0.814 6.207) 6.313 16.787 ( -0.899 0.899 6.223) 6.351 23.764 ( -1.406 1.406 0.440) 2.037 23.766 ( -1.498 1.498 0.423) 2.161 23.915 ( 1.608 -1.608 3.985) 4.588 24.412 ( 1.202 -1.202 0.017) 1.700 24.520 ( -0.509 0.509 -0.365) 0.807 24.539 ( -0.200 0.200 -0.652) 0.711 25.499 ( 0.029 -0.029 -2.125) 2.126 25.555 ( 1.402 -1.402 -1.205) 2.320 25.633 ( -0.357 0.357 -1.588) 1.667 45.653 ( -2.085 2.085 -1.607) 3.358 45.723 ( -1.863 1.863 -1.054) 2.838 46.483 ( -2.959 2.959 -16.717) 17.232 52.754 ( 2.833 -2.833 -0.246) 4.014 52.881 ( 5.189 -5.189 7.785) 10.698 53.422 ( 0.561 -0.561 -0.241) 0.829 ======================= Grid point 31 (23/72) ======================= q-point: ( 0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 476 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.660 ( -6.098 6.098 12.260) 14.989 2.874 ( -0.232 0.232 9.227) 9.233 3.257 ( -4.977 4.977 -9.930) 12.171 3.679 ( 4.671 -4.671 -6.865) 9.527 4.186 ( -3.011 3.011 17.133) 17.655 4.415 ( 3.446 -3.446 2.741) 5.592 4.895 ( -1.459 1.459 0.961) 2.276 4.970 ( -7.935 7.935 3.881) 11.874 5.715 ( 8.657 -8.657 -14.633) 19.079 16.789 ( -1.195 1.195 2.813) 3.282 16.843 ( 0.567 -0.567 3.866) 3.948 16.849 ( 0.490 -0.490 3.896) 3.957 23.796 ( -1.090 1.090 0.215) 1.556 23.800 ( -1.204 1.204 0.173) 1.711 23.909 ( 2.143 -2.143 2.511) 3.936 24.393 ( 0.851 -0.851 0.722) 1.404 24.529 ( -0.511 0.511 -0.096) 0.729 24.533 ( -0.052 0.052 -0.869) 0.872 25.487 ( -0.523 0.523 -0.964) 1.215 25.516 ( 0.925 -0.925 -0.901) 1.589 25.626 ( -0.506 0.506 -1.440) 1.608 45.686 ( -2.171 2.171 -1.033) 3.240 45.735 ( -0.296 0.296 -1.332) 1.396 46.404 ( -5.572 5.572 -14.023) 16.085 52.691 ( 2.446 -2.446 -0.129) 3.461 52.863 ( 4.491 -4.491 8.484) 10.598 53.410 ( 0.314 -0.314 -0.044) 0.447 ======================= Grid point 32 (24/72) ======================= q-point: (-0.42 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.764 ( 8.305 -8.305 -5.254) 12.867 2.847 ( 1.362 -1.362 8.931) 9.136 3.402 ( -8.043 8.043 2.475) 11.641 3.527 ( 0.594 -0.594 -6.896) 6.947 4.262 ( 9.610 -9.610 -3.623) 14.066 4.375 ( 0.018 -0.018 11.637) 11.637 4.930 ( -0.711 0.711 0.802) 1.287 5.107 ( 5.435 -5.435 2.065) 7.958 5.538 ( -9.901 9.901 -7.346) 15.812 16.818 ( 0.704 -0.704 1.202) 1.561 16.841 ( 2.315 -2.315 1.548) 3.621 16.849 ( 2.261 -2.261 1.579) 3.566 23.815 ( -0.454 0.454 0.003) 0.642 23.821 ( -0.568 0.568 -0.042) 0.804 23.877 ( 2.465 -2.465 1.057) 3.643 24.390 ( 0.386 -0.386 1.260) 1.373 24.523 ( -0.078 0.078 -1.003) 1.009 24.540 ( -0.429 0.429 0.147) 0.624 25.496 ( 0.110 -0.110 -0.541) 0.563 25.500 ( -1.056 1.056 0.189) 1.506 25.624 ( -0.701 0.701 -1.279) 1.619 45.707 ( 0.607 -0.607 -2.729) 2.861 45.723 ( -1.791 1.791 -0.447) 2.572 46.424 ( -7.716 7.716 -9.192) 14.268 52.647 ( 1.364 -1.364 -0.031) 1.929 52.868 ( 3.459 -3.459 8.196) 9.545 53.408 ( -0.021 0.021 0.239) 0.241 ======================= Grid point 33 (25/72) ======================= q-point: (-0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 476 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.467 ( 11.692 -11.692 -7.083) 17.988 2.756 ( 11.903 -11.903 2.625) 17.036 3.544 ( -6.276 6.276 -2.839) 9.319 3.579 ( -2.911 2.911 3.758) 5.575 3.927 ( 12.934 -12.934 -7.603) 19.809 4.457 ( 2.881 -2.881 8.858) 9.750 4.903 ( 6.223 -6.223 -6.076) 10.695 4.943 ( 0.295 -0.295 0.563) 0.700 5.847 ( -15.335 15.335 2.481) 21.828 16.778 ( 3.957 -3.957 -0.112) 5.597 16.783 ( 3.295 -3.295 0.063) 4.660 16.788 ( 3.476 -3.476 -0.132) 4.918 23.816 ( 0.431 -0.431 -0.089) 0.616 23.824 ( 0.243 -0.243 -0.142) 0.371 23.827 ( 2.396 -2.396 -0.041) 3.389 24.403 ( -0.160 0.160 1.379) 1.398 24.515 ( -0.185 0.185 -0.986) 1.020 24.550 ( -0.241 0.241 0.232) 0.413 25.500 ( -0.811 0.811 -0.194) 1.163 25.536 ( -1.459 1.459 1.061) 2.320 25.628 ( -0.892 0.892 -1.145) 1.703 45.659 ( 0.380 -0.380 -3.309) 3.353 45.753 ( -1.035 1.035 -0.010) 1.463 46.532 ( -8.579 8.579 -4.657) 12.995 52.633 ( -0.136 0.136 0.026) 0.194 52.888 ( 2.316 -2.316 6.728) 7.483 53.415 ( -0.302 0.302 0.417) 0.597 ======================= Grid point 34 (26/72) ======================= q-point: (-0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.096 ( 15.164 -15.164 -5.407) 22.117 2.436 ( 16.802 -16.802 -0.479) 23.766 3.345 ( 21.538 -21.538 -2.976) 30.604 3.687 ( -7.418 7.418 -0.569) 10.506 3.812 ( -4.890 4.890 -1.090) 7.001 4.440 ( 5.397 -5.397 4.826) 9.030 4.758 ( 1.343 -1.343 -4.484) 4.870 4.930 ( 1.279 -1.279 0.283) 1.831 6.201 ( -13.410 13.410 2.504) 19.130 16.670 ( 5.064 -5.064 -0.673) 7.193 16.678 ( 5.120 -5.120 -0.639) 7.269 16.699 ( 4.571 -4.571 -0.448) 6.480 23.770 ( 2.219 -2.219 -0.369) 3.160 23.799 ( 1.049 -1.049 -0.154) 1.492 23.808 ( 1.030 -1.030 -0.114) 1.461 24.426 ( -0.714 0.714 0.977) 1.405 24.510 ( -0.243 0.243 -0.716) 0.794 24.555 ( 0.021 -0.021 0.151) 0.154 25.527 ( -1.604 1.604 0.023) 2.269 25.585 ( -1.638 1.638 1.324) 2.669 25.638 ( -1.016 1.016 -0.989) 1.745 45.625 ( -0.242 0.242 -2.286) 2.311 45.767 ( -0.128 0.128 0.154) 0.237 46.690 ( -8.488 8.488 -1.609) 12.112 52.653 ( -1.635 1.635 0.036) 2.312 52.909 ( 1.290 -1.290 4.004) 4.400 53.428 ( -0.468 0.468 0.316) 0.734 ======================= Grid point 35 (27/72) ======================= q-point: (-0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.690 ( 17.778 -17.778 0.000) 25.142 2.023 ( 19.531 -19.531 0.000) 27.621 2.783 ( 26.252 -26.252 0.000) 37.126 3.842 ( -6.551 6.551 -0.000) 9.265 3.920 ( -4.791 4.791 -0.000) 6.775 4.346 ( 4.857 -4.857 0.000) 6.869 4.727 ( -0.264 0.264 -0.000) 0.373 4.894 ( 1.970 -1.970 0.000) 2.786 6.485 ( -10.587 10.587 -0.000) 14.972 16.548 ( 5.355 -5.355 0.000) 7.573 16.554 ( 5.444 -5.444 0.000) 7.699 16.581 ( 5.479 -5.479 0.000) 7.748 23.723 ( 1.666 -1.666 0.000) 2.356 23.769 ( 1.533 -1.533 0.000) 2.168 23.777 ( 1.595 -1.595 0.000) 2.256 24.453 ( -1.102 1.102 -0.000) 1.558 24.511 ( -0.240 0.240 -0.000) 0.340 24.553 ( 0.267 -0.267 0.000) 0.378 25.569 ( -2.078 2.078 -0.000) 2.939 25.631 ( -1.547 1.547 -0.000) 2.187 25.653 ( -1.019 1.019 -0.000) 1.442 45.623 ( -0.781 0.781 -0.000) 1.105 45.762 ( 0.654 -0.654 0.000) 0.925 46.864 ( -7.651 7.651 -0.000) 10.820 52.703 ( -2.698 2.698 -0.000) 3.815 52.913 ( 0.608 -0.608 0.000) 0.860 53.442 ( -0.544 0.544 -0.000) 0.769 ======================= Grid point 40 (28/72) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 159 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.727 ( 0.000 0.000 23.149) 23.149 1.727 ( 0.000 0.000 23.149) 23.149 3.274 ( 0.000 0.000 42.579) 42.579 3.577 ( -0.000 -0.000 -14.904) 14.904 4.065 ( -0.000 -0.000 -4.446) 4.446 4.065 ( -0.000 -0.000 -4.446) 4.446 4.762 ( 0.000 0.000 1.204) 1.204 4.762 ( 0.000 0.000 1.204) 1.204 6.640 ( -0.000 -0.000 -9.716) 9.716 16.531 ( 0.000 0.000 6.582) 6.582 16.641 ( 0.000 0.000 9.162) 9.162 16.641 ( 0.000 0.000 9.162) 9.162 23.694 ( 0.000 0.000 0.751) 0.751 23.694 ( 0.000 0.000 0.751) 0.751 23.917 ( 0.000 0.000 5.924) 5.924 24.499 ( -0.000 -0.000 -0.620) 0.620 24.504 ( -0.000 -0.000 -0.630) 0.630 24.504 ( -0.000 -0.000 -0.630) 0.630 25.546 ( -0.000 -0.000 -3.924) 3.924 25.636 ( -0.000 -0.000 -1.551) 1.551 25.636 ( -0.000 -0.000 -1.551) 1.551 45.593 ( -0.000 -0.000 -2.312) 2.312 45.593 ( -0.000 -0.000 -2.312) 2.312 46.602 ( -0.000 -0.000 -17.319) 17.319 52.877 ( -0.000 -0.000 -0.429) 0.429 53.061 ( 0.000 0.000 5.371) 5.371 53.455 ( -0.000 -0.000 -0.055) 0.055 ======================= Grid point 41 (29/72) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.025 ( -4.218 4.218 20.624) 21.470 2.075 ( -8.326 8.326 20.402) 23.557 3.406 ( 0.201 -0.201 -15.194) 15.197 3.735 ( -0.442 0.442 38.391) 38.396 3.990 ( 1.530 -1.530 -5.732) 6.127 4.077 ( -5.859 5.859 -4.819) 9.585 4.777 ( 0.069 -0.069 1.031) 1.036 4.787 ( -0.766 0.766 1.488) 1.841 6.463 ( 4.952 -4.952 -11.770) 13.695 16.618 ( -1.230 1.230 6.109) 6.352 16.748 ( -0.528 0.528 8.521) 8.553 16.748 ( -0.571 0.571 8.523) 8.561 23.711 ( -0.740 0.740 0.706) 1.262 23.711 ( -0.740 0.740 0.706) 1.262 23.973 ( 0.795 -0.795 5.505) 5.619 24.468 ( 1.232 -1.232 -0.470) 1.804 24.500 ( -0.305 0.305 -0.635) 0.768 24.516 ( -0.832 0.832 -0.725) 1.382 25.502 ( 0.079 -0.079 -3.569) 3.570 25.610 ( 0.793 -0.793 -1.449) 1.832 25.621 ( -0.159 0.159 -1.529) 1.545 45.579 ( -0.971 0.971 -2.160) 2.559 45.598 ( -2.519 2.519 -2.137) 4.154 46.410 ( -0.515 0.515 -17.864) 17.878 52.857 ( 1.378 -1.378 -0.392) 1.987 53.089 ( 3.037 -3.037 6.383) 7.694 53.449 ( 0.527 -0.527 0.038) 0.747 ======================= Grid point 42 (30/72) ======================= q-point: ( 0.42 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.355 ( -6.098 6.098 17.190) 19.232 2.508 ( -11.195 11.195 16.472) 22.847 3.230 ( 0.624 -0.624 -14.632) 14.658 3.869 ( 3.089 -3.089 -6.813) 8.093 4.128 ( 0.313 -0.313 30.183) 30.186 4.220 ( -9.971 9.971 -0.697) 14.118 4.777 ( 0.315 -0.315 0.040) 0.448 4.827 ( -1.302 1.302 1.435) 2.335 6.166 ( 8.720 -8.720 -13.726) 18.452 16.714 ( -1.713 1.713 4.882) 5.450 16.845 ( -0.286 0.286 6.809) 6.821 16.847 ( -0.365 0.365 6.823) 6.842 23.740 ( -1.181 1.181 0.536) 1.754 23.741 ( -1.216 1.216 0.533) 1.801 24.001 ( 1.733 -1.733 4.384) 5.022 24.439 ( 1.121 -1.121 0.076) 1.587 24.503 ( -0.563 0.563 -0.471) 0.925 24.522 ( -0.510 0.510 -0.946) 1.190 25.469 ( -0.279 0.279 -2.667) 2.696 25.571 ( 1.263 -1.263 -1.228) 2.168 25.609 ( -0.242 0.242 -1.430) 1.470 45.589 ( -1.860 1.860 -1.748) 3.158 45.648 ( -3.430 3.430 -1.318) 5.027 46.235 ( -1.627 1.627 -17.283) 17.436 52.810 ( 2.378 -2.378 -0.293) 3.375 53.080 ( 4.431 -4.431 7.433) 9.722 53.434 ( 0.746 -0.746 -0.050) 1.057 ======================= Grid point 43 (31/72) ======================= q-point: ( 0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.669 ( -6.274 6.274 14.089) 16.650 2.898 ( -7.523 7.523 10.638) 15.045 3.066 ( -1.141 1.141 -11.408) 11.522 3.701 ( 4.608 -4.608 -7.893) 10.236 4.384 ( -0.959 0.959 17.147) 17.201 4.457 ( -3.682 3.682 7.052) 8.766 4.802 ( -4.748 4.748 0.665) 6.747 4.873 ( -1.513 1.513 1.162) 2.435 5.781 ( 10.857 -10.857 -15.309) 21.682 16.795 ( -1.334 1.334 3.240) 3.749 16.905 ( 0.658 -0.658 4.486) 4.582 16.909 ( 0.564 -0.564 4.515) 4.585 23.773 ( -1.246 1.246 0.305) 1.789 23.774 ( -1.316 1.316 0.286) 1.883 23.993 ( 2.543 -2.543 2.895) 4.616 24.421 ( 0.880 -0.880 0.791) 1.474 24.514 ( -0.695 0.695 -0.201) 1.003 24.518 ( -0.245 0.245 -1.181) 1.231 25.457 ( -0.828 0.828 -1.517) 1.916 25.530 ( 1.242 -1.242 -0.926) 1.986 25.600 ( -0.347 0.347 -1.249) 1.342 45.621 ( -2.441 2.441 -1.180) 3.648 45.703 ( -1.795 1.795 -0.563) 2.600 46.119 ( -4.692 4.692 -14.762) 16.185 52.749 ( 2.750 -2.750 -0.170) 3.892 53.061 ( 4.719 -4.719 7.577) 10.097 53.418 ( 0.540 -0.540 -0.064) 0.766 ======================= Grid point 44 (32/72) ======================= q-point: (-0.42 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.836 ( 4.779 -4.779 -7.722) 10.262 2.938 ( -4.148 4.148 12.236) 13.569 3.261 ( -9.294 9.294 5.902) 14.408 3.494 ( 4.805 -4.805 -9.380) 11.583 4.429 ( 7.848 -7.848 1.140) 11.158 4.570 ( 1.578 -1.578 15.572) 15.731 4.916 ( -1.279 1.279 0.779) 1.969 5.070 ( -14.457 14.457 3.872) 20.809 5.363 ( 9.824 -9.824 -16.461) 21.540 16.840 ( -0.175 0.175 1.619) 1.637 16.912 ( 2.036 -2.036 2.190) 3.618 16.919 ( 1.956 -1.956 2.223) 3.548 23.800 ( -0.939 0.939 0.096) 1.332 23.803 ( -1.039 1.039 0.070) 1.471 23.954 ( 3.059 -3.059 1.444) 4.561 24.416 ( 0.631 -0.631 1.257) 1.542 24.508 ( -0.157 0.157 -1.244) 1.264 24.529 ( -0.684 0.684 0.025) 0.968 25.472 ( -1.378 1.378 -0.416) 1.993 25.499 ( 0.734 -0.734 -0.573) 1.185 25.597 ( -0.487 0.487 -1.017) 1.228 45.668 ( -2.538 2.538 -0.600) 3.639 45.697 ( 0.875 -0.875 -1.959) 2.317 46.138 ( -8.519 8.519 -8.654) 14.834 52.689 ( 2.376 -2.376 -0.066) 3.361 53.039 ( 4.265 -4.265 6.271) 8.701 53.411 ( 0.145 -0.145 0.112) 0.233 ======================= Grid point 46 (33/72) ======================= q-point: (-0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.625 ( 8.044 -8.044 -4.466) 12.221 3.040 ( 8.367 -8.367 7.153) 13.826 3.365 ( -4.891 4.891 -6.455) 9.461 3.500 ( -7.395 7.395 3.588) 11.057 4.176 ( 13.600 -13.600 -2.578) 19.405 4.666 ( 4.643 -4.643 13.755) 15.242 4.944 ( -0.604 0.604 0.370) 0.931 4.976 ( 8.524 -8.524 -12.034) 17.033 5.485 ( -18.110 18.110 0.730) 25.622 16.836 ( 1.494 -1.494 0.439) 2.157 16.865 ( 3.466 -3.466 0.549) 4.932 16.873 ( 3.425 -3.425 0.568) 4.877 23.815 ( -0.347 0.347 -0.018) 0.491 23.820 ( -0.463 0.463 -0.031) 0.655 23.893 ( 3.191 -3.191 0.389) 4.529 24.419 ( 0.339 -0.339 1.000) 1.109 24.500 ( -0.220 0.220 -0.854) 0.909 24.543 ( -0.532 0.532 0.092) 0.759 25.487 ( -0.081 0.081 -0.226) 0.253 25.507 ( -1.791 1.791 0.279) 2.548 25.600 ( -0.640 0.640 -0.696) 1.142 45.646 ( 1.161 -1.161 -1.937) 2.540 45.716 ( -2.087 2.087 -0.165) 2.956 46.280 ( -9.668 9.668 -3.273) 14.059 52.647 ( 1.319 -1.319 -0.008) 1.865 53.010 ( 3.297 -3.297 3.617) 5.901 53.414 ( -0.174 0.174 0.207) 0.321 ======================= Grid point 47 (34/72) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 279 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.375 ( 12.102 -12.102 0.000) 17.115 2.789 ( 14.659 -14.659 0.000) 20.731 3.507 ( -8.179 8.179 -0.000) 11.566 3.674 ( -6.305 6.305 -0.000) 8.917 3.790 ( 18.713 -18.713 0.000) 26.465 4.626 ( 7.495 -7.495 0.000) 10.599 4.763 ( 2.601 -2.601 0.000) 3.679 4.950 ( 0.338 -0.338 0.000) 0.478 5.880 ( -16.429 16.429 -0.000) 23.235 16.776 ( 4.568 -4.568 0.000) 6.460 16.785 ( 4.581 -4.581 0.000) 6.478 16.785 ( 3.237 -3.237 0.000) 4.578 23.814 ( 0.378 -0.378 0.000) 0.535 23.822 ( 0.283 -0.283 0.000) 0.400 23.826 ( 2.895 -2.895 0.000) 4.094 24.422 ( -0.155 0.155 -0.000) 0.219 24.500 ( -0.245 0.245 -0.000) 0.346 24.553 ( -0.271 0.271 -0.000) 0.384 25.498 ( -0.937 0.937 -0.000) 1.325 25.552 ( -1.929 1.929 -0.000) 2.728 25.611 ( -0.797 0.797 -0.000) 1.127 45.615 ( 0.530 -0.530 0.000) 0.750 45.753 ( -1.195 1.195 -0.000) 1.690 46.478 ( -9.444 9.444 -0.000) 13.356 52.633 ( -0.157 0.157 -0.000) 0.222 52.970 ( 2.172 -2.172 0.000) 3.072 53.421 ( -0.355 0.355 -0.000) 0.502 ======================= Grid point 54 (35/72) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 163 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.206 ( 0.000 0.000 19.496) 19.496 2.206 ( 0.000 0.000 19.496) 19.496 3.241 ( -0.000 -0.000 -14.496) 14.496 3.937 ( -0.000 -0.000 -6.794) 6.794 3.937 ( -0.000 -0.000 -6.794) 6.794 4.157 ( 0.000 0.000 36.565) 36.565 4.796 ( 0.000 0.000 1.686) 1.686 4.796 ( 0.000 0.000 1.686) 1.686 6.374 ( -0.000 -0.000 -14.188) 14.188 16.671 ( 0.000 0.000 5.653) 5.653 16.835 ( 0.000 0.000 7.894) 7.894 16.835 ( 0.000 0.000 7.894) 7.894 23.711 ( 0.000 0.000 0.694) 0.694 23.711 ( 0.000 0.000 0.694) 0.694 24.043 ( 0.000 0.000 5.117) 5.117 24.486 ( -0.000 -0.000 -0.537) 0.537 24.489 ( -0.000 -0.000 -0.675) 0.675 24.489 ( -0.000 -0.000 -0.675) 0.675 25.462 ( -0.000 -0.000 -3.437) 3.437 25.604 ( -0.000 -0.000 -1.299) 1.299 25.604 ( -0.000 -0.000 -1.299) 1.299 45.544 ( -0.000 -0.000 -1.998) 1.998 45.544 ( -0.000 -0.000 -1.998) 1.998 46.212 ( -0.000 -0.000 -16.673) 16.673 52.868 ( -0.000 -0.000 -0.371) 0.371 53.188 ( 0.000 0.000 5.601) 5.601 53.459 ( 0.000 0.000 0.396) 0.396 ======================= Grid point 55 (36/72) ======================= q-point: ( 0.42 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.443 ( -2.982 2.982 16.379) 16.913 2.485 ( -6.528 6.528 15.877) 18.365 3.086 ( 0.263 -0.263 -12.583) 12.588 3.841 ( 1.534 -1.534 -7.248) 7.565 3.948 ( -7.802 7.802 -6.301) 12.706 4.526 ( 1.842 -1.842 32.164) 32.270 4.806 ( 0.730 -0.730 1.678) 1.970 4.822 ( -0.634 0.634 1.483) 1.733 6.150 ( 4.641 -4.641 -16.359) 17.626 16.738 ( -0.844 0.844 4.440) 4.598 16.916 ( 0.015 -0.015 6.205) 6.205 16.916 ( -0.036 0.036 6.209) 6.210 23.725 ( -0.657 0.657 0.546) 1.078 23.725 ( -0.657 0.657 0.546) 1.078 24.082 ( 1.168 -1.168 4.011) 4.338 24.462 ( 0.892 -0.892 -0.075) 1.263 24.486 ( -0.413 0.413 -0.537) 0.794 24.497 ( -0.666 0.666 -0.879) 1.289 25.431 ( -0.318 0.318 -2.663) 2.700 25.582 ( 0.760 -0.760 -1.036) 1.492 25.591 ( -0.084 0.084 -1.072) 1.079 45.536 ( -1.095 1.095 -1.579) 2.212 45.557 ( -2.867 2.867 -1.397) 4.289 46.039 ( -0.100 0.100 -14.442) 14.443 52.849 ( 1.338 -1.338 -0.285) 1.913 53.224 ( 1.961 -1.961 5.281) 5.966 53.454 ( 0.820 -0.820 0.403) 1.228 ======================= Grid point 56 (37/72) ======================= q-point: ( 0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 476 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.693 ( -4.898 4.898 12.362) 14.170 2.814 ( -9.189 9.189 10.300) 16.582 2.950 ( 0.829 -0.829 -9.512) 9.584 3.707 ( 3.410 -3.410 -7.025) 8.521 4.145 ( -14.347 14.347 -3.083) 20.522 4.718 ( 4.690 -4.690 10.342) 12.286 4.856 ( -1.134 1.134 1.035) 1.909 4.859 ( 1.666 -1.666 17.063) 17.225 5.814 ( 8.074 -8.074 -17.832) 21.175 16.801 ( -1.111 1.111 2.804) 3.214 16.967 ( 0.574 -0.574 3.906) 3.990 16.969 ( 0.482 -0.482 3.919) 3.978 23.750 ( -1.059 1.059 0.319) 1.531 23.750 ( -1.085 1.085 0.314) 1.566 24.079 ( 2.293 -2.293 2.510) 4.101 24.447 ( 0.686 -0.686 0.650) 1.168 24.495 ( -0.732 0.732 -0.269) 1.070 24.497 ( -0.362 0.362 -1.166) 1.273 25.420 ( -0.855 0.855 -1.583) 1.992 25.549 ( 1.212 -1.212 -0.709) 1.854 25.584 ( -0.152 0.152 -0.800) 0.828 45.557 ( -2.059 2.059 -1.010) 3.081 45.635 ( -4.267 4.267 0.296) 6.042 45.901 ( -1.002 1.002 -11.829) 11.913 52.805 ( 2.319 -2.319 -0.166) 3.283 53.223 ( 3.215 -3.215 4.815) 6.622 53.435 ( 1.009 -1.009 0.097) 1.430 ======================= Grid point 57 (38/72) ======================= q-point: ( 0.58 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.835 ( 2.176 -2.176 -5.046) 5.911 2.932 ( -6.271 6.271 7.918) 11.888 3.108 ( -9.553 9.553 4.344) 14.192 3.532 ( 5.865 -5.865 -5.797) 10.120 4.480 ( -13.331 13.331 1.130) 18.887 4.664 ( 2.642 -2.642 2.146) 4.308 4.893 ( -1.381 1.381 0.498) 2.016 5.004 ( 3.785 -3.785 17.084) 17.903 5.413 ( 9.537 -9.537 -17.427) 22.036 16.845 ( -0.741 0.741 1.182) 1.579 16.974 ( 1.517 -1.517 1.630) 2.694 16.979 ( 1.412 -1.412 1.644) 2.587 23.777 ( -1.135 1.135 0.110) 1.609 23.779 ( -1.193 1.193 0.102) 1.690 24.038 ( 3.074 -3.074 1.053) 4.473 24.443 ( 0.598 -0.598 0.987) 1.300 24.490 ( -0.231 0.231 -1.117) 1.163 24.511 ( -0.841 0.841 -0.054) 1.190 25.434 ( -1.405 1.405 -0.564) 2.065 25.516 ( 1.176 -1.176 -0.348) 1.699 25.581 ( -0.244 0.244 -0.463) 0.578 45.603 ( -2.646 2.646 -0.432) 3.766 45.704 ( 0.392 -0.392 0.613) 0.826 45.871 ( -7.354 7.354 -6.609) 12.323 52.746 ( 2.699 -2.699 -0.060) 3.817 53.186 ( 4.044 -4.044 3.071) 6.491 53.418 ( 0.493 -0.493 -0.001) 0.697 ======================= Grid point 58 (39/72) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.735 ( 4.424 -4.424 0.000) 6.256 3.142 ( -7.818 7.818 -0.000) 11.056 3.322 ( 9.188 -9.188 0.000) 12.993 3.337 ( -8.850 8.850 -0.000) 12.516 4.435 ( 9.884 -9.884 0.000) 13.979 4.892 ( -5.582 5.582 -0.000) 7.894 4.926 ( -1.214 1.214 -0.000) 1.717 4.998 ( 7.530 -7.530 0.000) 10.649 5.153 ( -5.558 5.558 -0.000) 7.860 16.858 ( 0.198 -0.198 0.000) 0.279 16.937 ( 2.577 -2.577 0.000) 3.644 16.944 ( 2.493 -2.493 0.000) 3.526 23.801 ( -0.876 0.876 -0.000) 1.239 23.804 ( -0.972 0.972 -0.000) 1.375 23.971 ( 3.391 -3.391 0.000) 4.795 24.436 ( 0.614 -0.614 0.000) 0.868 24.489 ( -0.278 0.278 -0.000) 0.393 24.529 ( -0.757 0.757 -0.000) 1.070 25.467 ( -1.780 1.780 -0.000) 2.518 25.492 ( 0.673 -0.673 0.000) 0.952 25.585 ( -0.389 0.389 -0.000) 0.550 45.661 ( -2.672 2.672 -0.000) 3.778 45.669 ( 1.712 -1.712 0.000) 2.421 46.042 ( -9.781 9.781 -0.000) 13.832 52.688 ( 2.350 -2.350 0.000) 3.323 53.112 ( 4.025 -4.025 0.000) 5.693 53.413 ( 0.036 -0.036 0.000) 0.051 ======================= Grid point 67 (40/72) ======================= q-point: ( 0.42 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 159 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.576 ( 0.000 0.000 12.915) 12.915 2.576 ( 0.000 0.000 12.915) 12.915 2.966 ( -0.000 -0.000 -9.260) 9.260 3.780 ( -0.000 -0.000 -6.508) 6.508 3.780 ( -0.000 -0.000 -6.508) 6.508 4.830 ( 0.000 0.000 1.154) 1.154 4.830 ( 0.000 0.000 1.154) 1.154 4.903 ( 0.000 0.000 30.376) 30.376 6.003 ( -0.000 -0.000 -19.132) 19.132 16.772 ( 0.000 0.000 3.244) 3.244 16.977 ( 0.000 0.000 4.542) 4.542 16.977 ( 0.000 0.000 4.542) 4.542 23.724 ( 0.000 0.000 0.423) 0.423 23.724 ( 0.000 0.000 0.423) 0.423 24.135 ( 0.000 0.000 2.948) 2.948 24.476 ( -0.000 -0.000 -0.452) 0.452 24.476 ( -0.000 -0.000 -0.452) 0.452 24.476 ( -0.000 -0.000 -0.310) 0.310 25.400 ( -0.000 -0.000 -2.002) 2.002 25.581 ( -0.000 -0.000 -0.729) 0.729 25.581 ( -0.000 -0.000 -0.729) 0.729 45.508 ( -0.000 -0.000 -1.152) 1.152 45.508 ( -0.000 -0.000 -1.152) 1.152 45.902 ( -0.000 -0.000 -10.259) 10.259 52.861 ( -0.000 -0.000 -0.214) 0.214 53.290 ( 0.000 0.000 3.253) 3.253 53.472 ( 0.000 0.000 0.718) 0.718 ======================= Grid point 68 (41/72) ======================= q-point: ( 0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.720 ( -2.637 2.637 7.297) 8.195 2.749 ( -5.045 5.045 6.713) 9.796 2.883 ( 0.348 -0.348 -4.927) 4.951 3.700 ( 1.750 -1.750 -4.225) 4.896 3.827 ( -9.405 9.405 -3.538) 13.764 4.820 ( 1.769 -1.769 0.714) 2.602 4.846 ( -0.572 0.572 0.602) 1.008 5.193 ( 2.742 -2.742 26.441) 26.723 5.731 ( 3.953 -3.953 -21.210) 21.934 16.807 ( -0.623 0.623 1.618) 1.843 17.012 ( 0.333 -0.333 2.265) 2.313 17.013 ( 0.276 -0.276 2.267) 2.300 23.734 ( -0.603 0.603 0.207) 0.878 23.734 ( -0.603 0.603 0.207) 0.878 24.144 ( 1.393 -1.393 1.462) 2.454 24.465 ( 0.373 -0.373 0.344) 0.629 24.478 ( -0.511 0.511 -0.211) 0.752 24.479 ( -0.271 0.271 -0.712) 0.809 25.389 ( -0.528 0.528 -0.986) 1.237 25.566 ( 0.751 -0.751 -0.373) 1.125 25.575 ( -0.049 0.049 -0.382) 0.389 45.511 ( -1.166 1.166 -0.578) 1.747 45.539 ( -3.525 3.525 -0.317) 4.995 45.806 ( 0.656 -0.656 -5.709) 5.784 52.845 ( 1.313 -1.313 -0.104) 1.859 53.306 ( 1.091 -1.091 1.877) 2.429 53.465 ( 1.189 -1.189 0.386) 1.725 ======================= Grid point 69 (42/72) ======================= q-point: (-0.42 -0.58 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 279 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.839 ( 0.886 -0.886 0.000) 1.253 2.848 ( -4.949 4.949 -0.000) 6.999 2.935 ( -7.982 7.982 -0.000) 11.288 3.612 ( 3.951 -3.951 0.000) 5.587 4.105 ( -16.377 16.377 -0.000) 23.161 4.764 ( 3.695 -3.695 0.000) 5.225 4.868 ( -1.080 1.080 -0.000) 1.527 5.336 ( 6.376 -6.376 0.000) 9.016 5.399 ( 6.124 -6.124 0.000) 8.661 16.833 ( -0.893 0.893 -0.000) 1.262 17.011 ( 0.891 -0.891 0.000) 1.260 17.014 ( 0.794 -0.794 0.000) 1.123 23.754 ( -1.010 1.010 -0.000) 1.428 23.754 ( -1.032 1.032 -0.000) 1.459 24.108 ( 2.498 -2.498 0.000) 3.533 24.461 ( 0.412 -0.412 0.000) 0.583 24.477 ( -0.208 0.208 -0.000) 0.295 24.492 ( -0.811 0.811 -0.000) 1.147 25.402 ( -1.064 1.064 -0.000) 1.505 25.541 ( 1.200 -1.200 0.000) 1.697 25.574 ( -0.114 0.114 -0.000) 0.161 45.546 ( -2.131 2.131 -0.000) 3.013 45.656 ( -6.793 6.793 -0.000) 9.607 45.747 ( 1.523 -1.523 0.000) 2.154 52.803 ( 2.296 -2.296 0.000) 3.247 53.278 ( 2.588 -2.588 0.000) 3.660 53.437 ( 1.219 -1.219 0.000) 1.724 ======================= Grid point 83 (43/72) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.733 ( 0.000 0.000 0.000) 0.000 2.733 ( 0.000 0.000 0.000) 0.000 2.858 ( 0.000 0.000 0.000) 0.000 3.695 ( 0.000 0.000 0.000) 0.000 3.695 ( 0.000 0.000 0.000) 0.000 4.843 ( 0.000 0.000 0.000) 0.000 4.843 ( 0.000 0.000 0.000) 0.000 5.488 ( -0.000 -0.000 -0.000) 0.000 5.544 ( 0.000 0.000 0.000) 0.000 16.809 ( 0.000 0.000 0.000) 0.000 17.029 ( 0.000 0.000 0.000) 0.000 17.029 ( 0.000 0.000 0.000) 0.000 23.728 ( 0.000 0.000 0.000) 0.000 23.728 ( 0.000 0.000 0.000) 0.000 24.169 ( 0.000 0.000 0.000) 0.000 24.470 ( 0.000 0.000 0.000) 0.000 24.470 ( 0.000 0.000 0.000) 0.000 24.472 ( 0.000 0.000 0.000) 0.000 25.377 ( 0.000 0.000 0.000) 0.000 25.572 ( -0.000 -0.000 -0.000) 0.000 25.572 ( -0.000 -0.000 -0.000) 0.000 45.495 ( 0.000 0.000 0.000) 0.000 45.495 ( 0.000 0.000 0.000) 0.000 45.784 ( 0.000 0.000 0.000) 0.000 52.859 ( 0.000 0.000 0.000) 0.000 53.326 ( 0.000 0.000 0.000) 0.000 53.483 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 180 (44/72) ======================= q-point: ( 0.25 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.337 ( 0.000 12.691 22.670) 25.981 1.510 ( 0.000 23.980 19.399) 30.844 2.373 ( 0.000 10.508 43.026) 44.291 3.878 ( -0.000 -0.117 -11.625) 11.626 4.072 ( -0.000 -5.412 -1.174) 5.538 4.218 ( 0.000 6.026 -0.094) 6.027 4.739 ( -0.000 -0.639 -0.096) 0.646 4.811 ( 0.000 4.644 -0.348) 4.657 6.705 ( -0.000 -8.472 -6.476) 10.664 16.433 ( 0.000 3.756 5.352) 6.538 16.474 ( 0.000 2.491 7.588) 7.987 16.482 ( 0.000 3.212 7.314) 7.989 23.692 ( 0.000 1.092 0.880) 1.403 23.704 ( 0.000 2.206 0.264) 2.222 23.786 ( 0.000 -0.408 4.787) 4.804 24.482 ( -0.000 -1.435 -0.883) 1.685 24.515 ( -0.000 -0.093 -0.378) 0.389 24.539 ( 0.000 0.898 -0.062) 0.900 25.610 ( -0.000 -1.524 -2.832) 3.216 25.659 ( -0.000 -0.907 -1.426) 1.690 25.668 ( -0.000 -0.303 -1.454) 1.485 45.637 ( -0.000 -0.454 -1.678) 1.738 45.706 ( 0.000 4.001 -1.607) 4.312 46.949 ( -0.000 -0.787 -12.341) 12.366 52.822 ( -0.000 -6.534 0.828) 6.586 52.915 ( -0.000 -1.020 1.781) 2.053 53.454 ( -0.000 -0.506 -0.482) 0.698 ======================= Grid point 181 (45/72) ======================= q-point: ( 0.33 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.768 ( -7.148 13.349 19.295) 24.528 2.001 ( -4.107 21.544 17.633) 28.141 2.966 ( -3.877 11.477 36.420) 38.382 3.737 ( -0.401 -0.206 -13.409) 13.417 3.986 ( 0.177 -7.188 -1.577) 7.361 4.293 ( 1.239 7.302 1.138) 7.493 4.749 ( -3.121 -0.424 -0.002) 3.150 4.858 ( 0.280 4.669 -0.548) 4.710 6.485 ( 3.686 -11.496 -9.021) 15.070 16.549 ( -1.316 4.600 5.317) 7.153 16.598 ( -1.041 2.866 7.744) 8.322 16.607 ( -0.833 3.438 7.116) 7.946 23.724 ( -0.713 1.774 1.221) 2.269 23.735 ( -0.491 2.526 -0.079) 2.575 23.831 ( 0.171 -1.019 4.756) 4.867 24.450 ( 1.023 -1.348 -0.793) 1.868 24.514 ( -0.719 -0.089 -0.418) 0.837 24.547 ( 0.066 0.682 -0.157) 0.702 25.560 ( 0.217 -1.342 -2.709) 3.031 25.619 ( 1.495 -1.340 -1.498) 2.504 25.655 ( -0.863 -0.452 -1.509) 1.796 45.630 ( -2.331 -0.161 -1.483) 2.768 45.732 ( -0.029 3.366 -1.406) 3.648 46.794 ( -0.866 -1.358 -13.903) 13.996 52.756 ( 0.034 -6.930 1.227) 7.038 52.902 ( 4.391 -0.588 2.375) 5.027 53.441 ( 0.331 -0.600 -0.441) 0.815 ======================= Grid point 182 (46/72) ======================= q-point: ( 0.42 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.194 ( -8.273 12.268 15.218) 21.226 2.450 ( -4.059 15.557 16.498) 23.037 3.454 ( -1.269 6.681 12.014) 13.805 3.636 ( -4.990 3.068 0.973) 5.938 3.876 ( 1.211 -6.631 -1.737) 6.960 4.367 ( 2.838 5.164 2.947) 6.588 4.806 ( -5.008 2.187 0.838) 5.529 4.894 ( 0.376 3.890 -0.985) 4.031 6.175 ( 5.621 -13.619 -11.640) 18.777 16.673 ( -1.528 4.406 4.465) 6.456 16.721 ( -0.837 2.472 6.519) 7.022 16.725 ( -0.897 2.552 5.979) 6.563 23.766 ( -0.851 2.154 -0.388) 2.349 23.771 ( -0.732 2.340 1.299) 2.775 23.862 ( 0.452 -1.686 3.988) 4.353 24.416 ( 1.367 -1.007 -0.369) 1.737 24.518 ( -0.913 -0.052 -0.370) 0.986 24.549 ( 0.189 0.364 -0.339) 0.533 25.519 ( 0.081 -0.816 -2.072) 2.228 25.569 ( 1.536 -1.487 -1.359) 2.534 25.643 ( -0.892 -0.390 -1.447) 1.744 45.650 ( -3.330 0.482 -1.066) 3.529 45.748 ( -0.134 1.756 -1.145) 2.101 46.639 ( -2.748 -1.302 -14.235) 14.556 52.700 ( 0.050 -5.746 1.509) 5.941 52.866 ( 6.897 -0.161 3.535) 7.752 53.425 ( 0.503 -0.540 -0.357) 0.820 ======================= Grid point 183 (47/72) ======================= q-point: ( 0.50 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.553 ( -6.370 10.113 11.557) 16.626 2.770 ( 0.309 5.990 12.853) 14.184 3.395 ( -1.711 2.474 -13.306) 13.641 3.698 ( 1.464 -9.078 -0.942) 9.244 4.029 ( -4.407 10.039 15.919) 19.329 4.389 ( 4.108 -0.658 2.535) 4.872 4.911 ( 0.615 2.707 -0.291) 2.791 4.945 ( -4.741 6.782 4.160) 9.262 5.818 ( 4.224 -13.371 -13.628) 19.554 16.771 ( -0.570 3.206 3.039) 4.454 16.801 ( 0.022 0.819 3.667) 3.757 16.814 ( 0.352 1.414 4.773) 4.991 23.789 ( -1.076 1.240 -0.827) 1.838 23.818 ( 0.015 2.611 1.332) 2.931 23.871 ( 0.781 -2.239 2.706) 3.598 24.392 ( 1.296 -0.523 0.268) 1.423 24.525 ( -0.899 -0.009 -0.221) 0.926 24.544 ( 0.224 0.109 -0.526) 0.582 25.497 ( -0.267 -0.109 -1.077) 1.115 25.525 ( 0.981 -1.211 -1.071) 1.891 25.635 ( -0.978 -0.222 -1.303) 1.644 45.687 ( -3.055 1.159 -0.613) 3.324 45.746 ( -0.261 -0.076 -1.231) 1.261 46.521 ( -5.956 -0.729 -12.982) 14.302 52.663 ( 0.242 -3.308 1.384) 3.594 52.831 ( 7.705 0.071 5.219) 9.307 53.411 ( 0.408 -0.324 -0.168) 0.547 ======================= Grid point 184 (48/72) ======================= q-point: (-0.42 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 438 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.776 ( 4.309 0.000 4.309) 6.093 2.817 ( 4.113 -0.000 4.113) 5.816 3.355 ( -7.170 0.000 -7.170) 10.140 3.608 ( -0.393 0.000 -0.393) 0.556 4.262 ( 7.582 -0.000 7.582) 10.723 4.322 ( 0.281 0.000 0.281) 0.398 4.918 ( -0.339 0.000 -0.339) 0.479 5.088 ( 4.730 -0.000 4.730) 6.689 5.590 ( -8.211 0.000 -8.211) 11.613 16.816 ( 1.380 0.000 1.380) 1.952 16.820 ( 1.349 -0.000 1.349) 1.907 16.847 ( 2.469 0.000 2.469) 3.491 23.798 ( -1.058 0.000 -1.058) 1.496 23.852 ( 1.205 -0.000 1.205) 1.705 23.858 ( 1.161 0.000 1.161) 1.642 24.383 ( 0.891 0.000 0.891) 1.260 24.531 ( -0.496 0.000 -0.496) 0.702 24.538 ( -0.200 0.000 -0.200) 0.283 25.499 ( -0.344 -0.000 -0.344) 0.487 25.500 ( -0.314 0.000 -0.314) 0.444 25.631 ( -1.129 0.000 -1.129) 1.597 45.722 ( -1.250 -0.000 -1.250) 1.768 45.726 ( -1.129 0.000 -1.129) 1.597 46.477 ( -9.905 0.000 -9.905) 14.008 52.651 ( 0.794 0.000 0.794) 1.122 52.817 ( 6.936 -0.000 6.936) 9.809 53.406 ( 0.126 0.000 0.126) 0.179 ======================= Grid point 194 (49/72) ======================= q-point: ( 0.33 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.834 ( 0.000 8.967 21.425) 23.226 1.951 ( 0.000 17.945 19.840) 26.751 3.307 ( 0.000 3.344 39.995) 40.135 3.576 ( -0.000 -0.053 -14.977) 14.977 4.025 ( -0.000 -3.801 -3.184) 4.958 4.180 ( 0.000 9.254 -3.494) 9.892 4.746 ( -0.000 -1.192 0.740) 1.402 4.808 ( 0.000 3.743 0.344) 3.759 6.527 ( -0.000 -9.651 -9.727) 13.702 16.564 ( 0.000 2.908 6.129) 6.784 16.660 ( 0.000 1.663 8.730) 8.888 16.661 ( 0.000 1.749 8.364) 8.545 23.711 ( 0.000 1.449 0.341) 1.489 23.713 ( 0.000 1.638 1.009) 1.924 23.903 ( 0.000 -1.179 5.507) 5.632 24.465 ( -0.000 -1.548 -0.586) 1.655 24.504 ( -0.000 0.023 -0.563) 0.563 24.533 ( 0.000 1.157 -0.534) 1.274 25.539 ( -0.000 -0.657 -3.393) 3.456 25.625 ( -0.000 -1.002 -1.601) 1.888 25.634 ( -0.000 -0.220 -1.579) 1.594 45.596 ( -0.000 0.253 -1.932) 1.948 45.660 ( 0.000 4.804 -2.308) 5.330 46.612 ( -0.000 0.678 -17.250) 17.263 52.836 ( -0.000 -4.393 0.193) 4.398 52.997 ( -0.000 -3.821 5.508) 6.703 53.446 ( -0.000 -0.656 -0.211) 0.690 ======================= Grid point 195 (50/72) ======================= q-point: ( 0.42 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.185 ( -4.292 9.530 17.692) 20.549 2.392 ( -4.624 17.850 17.303) 25.286 3.398 ( 0.949 -0.409 -14.861) 14.897 3.767 ( -1.777 2.828 32.967) 33.136 3.931 ( 2.025 -4.391 -3.335) 5.874 4.279 ( -3.137 11.048 -2.552) 11.765 4.753 ( -2.151 -0.512 0.277) 2.229 4.850 ( 0.658 3.770 0.321) 3.841 6.255 ( 3.927 -13.231 -11.855) 18.194 16.670 ( -0.870 3.378 5.273) 6.322 16.768 ( -0.379 1.264 7.014) 7.137 16.774 ( -0.266 1.673 7.724) 7.908 23.733 ( -0.762 1.425 -0.057) 1.617 23.751 ( -0.320 2.550 1.175) 2.826 23.940 ( 0.578 -2.137 4.732) 5.224 24.439 ( 0.982 -1.164 -0.162) 1.531 24.503 ( -0.757 0.070 -0.509) 0.914 24.537 ( -0.007 0.812 -0.714) 1.082 25.499 ( -0.017 -0.241 -2.720) 2.730 25.585 ( 1.162 -1.426 -1.466) 2.352 25.620 ( -0.760 -0.247 -1.550) 1.744 45.596 ( -2.131 0.887 -1.482) 2.743 45.692 ( -0.649 4.143 -1.889) 4.599 46.432 ( -1.262 1.085 -17.619) 17.697 52.782 ( 0.407 -5.372 0.676) 5.430 53.002 ( 3.685 -3.142 6.376) 8.007 53.434 ( 0.391 -0.711 -0.191) 0.834 ======================= Grid point 196 (51/72) ======================= q-point: ( 0.50 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.521 ( -6.154 8.291 13.755) 17.199 2.800 ( -3.920 12.596 14.507) 19.609 3.219 ( 0.491 0.151 -14.455) 14.464 3.789 ( 4.883 -5.134 -4.196) 8.235 4.143 ( -1.116 2.389 23.802) 23.948 4.415 ( -2.995 5.612 1.469) 6.529 4.809 ( -5.324 5.452 -0.702) 7.653 4.888 ( 0.566 3.573 1.150) 3.796 5.892 ( 6.170 -15.328 -13.808) 21.533 16.767 ( -0.714 2.981 3.836) 4.910 16.845 ( -0.016 -0.039 4.882) 4.882 16.866 ( 0.592 1.075 5.821) 5.949 23.756 ( -1.379 0.879 -0.421) 1.689 23.799 ( 0.032 3.232 1.127) 3.423 23.947 ( 1.190 -2.973 3.436) 4.696 24.418 ( 1.237 -0.702 0.480) 1.501 24.510 ( -1.039 0.105 -0.352) 1.102 24.535 ( 0.093 0.466 -0.892) 1.011 25.476 ( -0.364 0.394 -1.681) 1.765 25.540 ( 1.130 -1.514 -1.198) 2.237 25.610 ( -0.867 -0.122 -1.435) 1.681 45.626 ( -2.973 1.713 -0.981) 3.569 45.718 ( -0.915 1.666 -1.317) 2.313 46.286 ( -3.979 2.205 -16.222) 16.848 52.727 ( 0.842 -4.444 0.714) 4.579 52.994 ( 5.726 -2.430 7.261) 9.561 53.419 ( 0.486 -0.523 -0.140) 0.727 ======================= Grid point 197 (52/72) ======================= q-point: ( 0.58 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.806 ( -5.602 5.898 10.859) 13.568 2.920 ( 5.750 -3.695 -3.941) 7.890 3.204 ( -5.822 6.717 1.450) 9.006 3.626 ( 5.698 -2.046 -4.987) 7.843 4.371 ( 0.954 0.403 13.722) 13.761 4.436 ( 4.021 -3.929 2.080) 5.994 4.897 ( -2.039 1.113 -0.221) 2.333 5.064 ( -7.535 13.998 5.549) 16.838 5.494 ( 4.515 -13.498 -15.316) 20.909 16.831 ( 0.439 1.800 2.207) 2.882 16.872 ( 1.003 -1.774 2.570) 3.280 16.908 ( 2.322 0.029 3.506) 4.205 23.772 ( -1.713 -0.029 -0.646) 1.831 23.844 ( 0.948 3.535 0.903) 3.769 23.924 ( 1.707 -3.499 1.978) 4.367 24.408 ( 1.100 -0.320 1.079) 1.574 24.517 ( -0.717 0.017 -0.680) 0.988 24.530 ( -0.266 0.334 -0.484) 0.646 25.479 ( -0.828 1.051 -0.537) 1.442 25.503 ( 0.536 -1.151 -0.849) 1.528 25.605 ( -0.985 0.068 -1.269) 1.607 45.672 ( -2.692 2.139 -0.611) 3.492 45.711 ( -0.260 -0.969 -1.907) 2.155 46.226 ( -8.488 3.402 -11.985) 15.075 52.684 ( 1.361 -2.193 0.479) 2.625 52.985 ( 6.290 -1.752 7.396) 9.866 53.410 ( 0.261 -0.175 0.057) 0.319 ======================= Grid point 198 (53/72) ======================= q-point: (-0.33 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.700 ( 9.017 -7.345 -6.803) 13.474 2.970 ( 4.988 -1.898 7.757) 9.415 3.277 ( -9.054 -4.955 -2.348) 10.585 3.608 ( 1.292 10.656 0.836) 10.767 4.252 ( 14.207 -7.162 -2.259) 16.070 4.495 ( 0.378 -3.386 9.993) 10.557 4.915 ( -2.083 -1.603 -0.483) 2.673 5.059 ( 7.111 -11.665 -7.356) 15.516 5.509 ( -14.655 18.175 0.945) 23.367 16.840 ( 2.408 -2.925 0.759) 3.864 16.844 ( 2.315 -0.410 0.756) 2.470 16.891 ( 4.429 -1.187 1.413) 4.798 23.778 ( -1.697 -1.067 -0.651) 2.108 23.873 ( 2.170 2.364 0.659) 3.276 23.878 ( 2.050 -2.592 0.661) 3.370 24.409 ( 0.723 0.023 1.321) 1.506 24.510 ( -0.244 0.045 -1.104) 1.131 24.538 ( -0.777 0.140 0.106) 0.797 25.486 ( -0.407 -0.476 -0.460) 0.777 25.505 ( -1.267 1.575 0.418) 2.064 25.605 ( -1.131 0.275 -1.089) 1.593 45.666 ( 0.150 -1.715 -2.858) 3.337 45.715 ( -2.086 1.484 -0.362) 2.586 46.282 ( -12.538 3.408 -6.392) 14.480 52.661 ( 1.764 0.698 0.222) 1.910 52.979 ( 5.714 -1.014 6.243) 8.523 53.411 ( -0.045 0.190 0.295) 0.353 ======================= Grid point 199 (54/72) ======================= q-point: (-0.25 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.416 ( 13.083 -10.400 -4.240) 17.242 2.776 ( 14.468 -15.081 0.314) 20.901 3.392 ( -15.026 0.143 0.392) 15.032 3.745 ( 2.007 9.972 2.737) 10.533 3.914 ( 21.510 -8.496 -4.696) 23.598 4.513 ( 0.683 -8.966 5.758) 10.678 4.800 ( 1.768 -5.402 -6.558) 8.678 4.927 ( -0.340 -2.585 0.526) 2.659 5.899 ( -13.640 18.011 2.236) 22.703 16.762 ( 3.841 -4.649 -0.222) 6.034 16.801 ( 4.422 -1.618 0.001) 4.709 16.819 ( 6.331 -2.245 0.123) 6.718 23.772 ( -1.350 -1.974 -0.418) 2.428 23.819 ( 2.071 -3.336 0.013) 3.926 23.883 ( 3.441 2.857 0.264) 4.480 24.420 ( 0.184 0.480 0.968) 1.096 24.503 ( -0.350 0.073 -0.771) 0.850 24.548 ( -0.636 -0.140 0.112) 0.661 25.492 ( -1.422 0.306 -0.129) 1.460 25.548 ( -1.603 1.820 0.840) 2.567 25.612 ( -1.265 0.437 -0.843) 1.581 45.620 ( -0.245 -1.188 -2.120) 2.443 45.742 ( -1.764 -0.222 -0.128) 1.783 46.424 ( -14.552 2.864 -2.323) 15.012 52.667 ( 1.842 3.554 0.066) 4.004 52.972 ( 4.512 -0.210 3.736) 5.862 53.421 ( -0.243 0.453 0.296) 0.594 ======================= Grid point 200 (55/72) ======================= q-point: (-0.17 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.089 ( 17.294 -12.967 -0.000) 21.615 2.404 ( 15.869 -20.112 0.000) 25.619 3.453 ( 31.588 -10.640 -0.000) 33.332 3.571 ( -14.843 0.555 0.000) 14.854 3.883 ( -0.942 8.952 -0.000) 9.001 4.415 ( 0.801 -10.710 0.000) 10.740 4.730 ( 0.533 -0.222 -0.000) 0.578 4.901 ( -0.645 -3.821 0.000) 3.875 6.241 ( -11.497 15.240 -0.000) 19.090 16.655 ( 4.906 -5.059 0.000) 7.047 16.711 ( 7.537 -2.860 -0.000) 8.061 16.715 ( 6.189 -2.934 -0.000) 6.849 23.756 ( -0.763 -2.515 0.000) 2.628 23.763 ( 1.781 -2.666 0.000) 3.207 23.867 ( 4.388 1.995 -0.000) 4.820 24.436 ( -0.398 1.024 -0.000) 1.098 24.504 ( -0.407 0.069 0.000) 0.413 24.551 ( -0.397 -0.468 0.000) 0.614 25.520 ( -2.246 0.985 0.000) 2.453 25.594 ( -1.739 1.712 0.000) 2.440 25.626 ( -1.369 0.502 0.000) 1.458 45.604 ( -0.893 -0.447 0.000) 0.999 45.746 ( -1.613 -2.129 0.000) 2.671 46.606 ( -14.894 2.192 0.000) 15.054 52.700 ( 1.594 5.786 -0.000) 6.001 52.952 ( 3.292 0.442 -0.000) 3.322 53.432 ( -0.347 0.585 -0.000) 0.680 ======================= Grid point 207 (56/72) ======================= q-point: ( 0.42 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.276 ( 0.000 5.832 17.842) 18.771 2.379 ( 0.000 14.212 18.062) 22.983 3.237 ( -0.000 -0.270 -14.652) 14.654 3.931 ( -0.000 -0.968 -5.054) 5.145 4.063 ( 0.000 10.514 -6.701) 12.468 4.140 ( 0.000 -1.119 34.477) 34.495 4.769 ( -0.000 -1.980 1.230) 2.331 4.829 ( 0.000 2.692 1.422) 3.044 6.265 ( -0.000 -9.570 -13.860) 16.842 16.694 ( 0.000 2.069 5.266) 5.657 16.838 ( 0.000 0.232 7.173) 7.177 16.845 ( 0.000 0.874 7.537) 7.588 23.718 ( 0.000 0.682 0.334) 0.759 23.735 ( 0.000 2.102 0.889) 2.282 24.020 ( 0.000 -1.961 4.742) 5.131 24.457 ( -0.000 -1.202 -0.115) 1.208 24.491 ( -0.000 0.150 -0.604) 0.623 24.516 ( 0.000 1.145 -0.885) 1.447 25.465 ( -0.000 0.243 -3.029) 3.038 25.591 ( -0.000 -1.094 -1.341) 1.730 25.601 ( -0.000 -0.218 -1.309) 1.327 45.555 ( 0.000 0.963 -1.668) 1.926 45.612 ( 0.000 5.051 -1.876) 5.388 46.218 ( -0.000 0.698 -17.047) 17.061 52.835 ( -0.000 -3.119 -0.175) 3.124 53.138 ( -0.000 -3.793 6.493) 7.520 53.445 ( -0.000 -0.953 0.111) 0.960 ======================= Grid point 208 (57/72) ======================= q-point: ( 0.50 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.538 ( -4.205 5.374 13.453) 15.085 2.756 ( -3.171 15.757 14.792) 21.843 3.075 ( 0.520 -0.636 -12.850) 12.876 3.829 ( 6.150 -0.784 -5.282) 8.145 4.184 ( -10.098 12.172 -4.930) 16.566 4.463 ( 1.342 -2.985 27.837) 28.028 4.764 ( -0.792 -1.214 1.038) 1.783 4.874 ( 0.830 3.154 1.625) 3.644 5.950 ( 3.969 -12.947 -15.500) 20.582 16.774 ( -0.491 2.324 3.834) 4.510 16.906 ( -0.029 -0.675 5.060) 5.105 16.927 ( 0.464 0.684 5.651) 5.711 23.732 ( -0.968 0.459 -0.019) 1.071 23.774 ( 0.029 3.134 0.848) 3.247 24.033 ( 0.924 -3.100 3.434) 4.718 24.443 ( 0.877 -0.666 0.503) 1.211 24.492 ( -0.886 0.206 -0.436) 1.008 24.516 ( -0.020 0.786 -1.086) 1.340 25.444 ( -0.321 0.825 -2.046) 2.230 25.556 ( 0.935 -1.505 -1.061) 2.066 25.589 ( -0.578 -0.224 -1.116) 1.277 45.567 ( -1.916 1.790 -1.091) 2.840 45.659 ( -1.272 4.380 -0.841) 4.638 46.055 ( -1.186 1.619 -15.164) 15.296 52.789 ( 0.844 -3.907 0.073) 3.997 53.154 ( 2.578 -3.520 6.417) 7.760 53.432 ( 0.482 -0.915 0.001) 1.034 ======================= Grid point 209 (58/72) ======================= q-point: ( 0.58 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.784 ( -8.109 3.741 9.121) 12.765 2.916 ( 2.413 -1.856 -8.633) 9.154 3.111 ( -2.968 14.226 9.994) 17.637 3.663 ( 9.215 -1.487 -6.549) 11.403 4.410 ( -13.209 6.025 0.250) 14.520 4.608 ( 6.166 -4.555 12.320) 14.510 4.842 ( -3.963 3.065 7.382) 8.922 4.925 ( 0.242 5.521 1.629) 5.762 5.559 ( 6.499 -14.360 -16.008) 22.466 16.836 ( -0.128 1.937 2.204) 2.936 16.932 ( 0.542 -1.968 2.769) 3.440 16.970 ( 1.750 0.087 3.356) 3.786 23.748 ( -1.704 -0.072 -0.241) 1.722 23.819 ( 0.576 3.829 0.626) 3.922 24.008 ( 1.718 -3.896 1.968) 4.690 24.436 ( 1.036 -0.333 1.070) 1.526 24.500 ( -0.744 0.128 -0.736) 1.054 24.514 ( -0.414 0.599 -0.696) 1.007 25.446 ( -0.814 1.457 -0.958) 1.925 25.518 ( 0.898 -1.541 -0.708) 1.919 25.583 ( -0.708 -0.119 -0.873) 1.130 45.608 ( -2.648 2.531 -0.611) 3.714 45.698 ( -0.732 0.258 -0.333) 0.845 45.970 ( -5.189 4.755 -11.024) 13.079 52.736 ( 1.466 -3.361 0.157) 3.670 53.146 ( 4.396 -2.931 5.474) 7.608 53.418 ( 0.437 -0.478 -0.019) 0.648 ======================= Grid point 210 (59/72) ======================= q-point: (-0.33 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.768 ( 4.700 -3.876 -4.903) 7.820 3.007 ( -11.077 1.970 5.865) 12.688 3.322 ( 4.955 -0.657 5.177) 7.196 3.497 ( 4.676 8.601 -5.667) 11.311 4.452 ( 7.990 -5.601 0.472) 9.769 4.661 ( -5.170 -5.962 9.745) 12.539 4.921 ( 0.678 -2.239 3.427) 4.149 5.142 ( -3.746 8.112 -8.355) 12.233 5.173 ( 0.307 -1.091 -3.394) 3.578 16.865 ( 1.014 0.985 0.805) 1.627 16.911 ( 1.569 -3.274 0.922) 3.746 16.963 ( 3.477 -0.759 1.279) 3.782 23.762 ( -2.044 -0.769 -0.241) 2.197 23.858 ( 1.483 4.037 0.315) 4.312 23.955 ( 2.234 -4.212 0.722) 4.822 24.434 ( 0.986 -0.229 1.039) 1.450 24.494 ( -0.268 0.139 -0.986) 1.032 24.526 ( -0.999 0.409 -0.025) 1.080 25.472 ( -1.294 1.949 -0.126) 2.343 25.490 ( 0.320 -1.126 -0.328) 1.216 25.583 ( -0.827 0.025 -0.548) 0.993 45.662 ( -2.450 2.328 -0.271) 3.390 45.668 ( 0.605 -2.043 -1.436) 2.569 46.040 ( -10.416 5.940 -4.216) 12.710 52.690 ( 1.876 -1.619 0.102) 2.480 53.112 ( 5.285 -2.111 3.229) 6.544 53.413 ( 0.102 0.002 0.100) 0.143 ======================= Grid point 211 (60/72) ======================= q-point: (-0.25 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.609 ( 8.567 -6.866 -0.000) 10.978 3.098 ( 13.835 -12.205 -0.000) 18.449 3.213 ( -14.976 1.080 0.000) 15.015 3.627 ( -0.296 13.461 -0.000) 13.465 4.223 ( 18.578 -7.545 -0.000) 20.052 4.684 ( -3.943 -13.352 0.000) 13.922 4.834 ( 3.488 -6.333 0.000) 7.230 4.959 ( 2.281 -1.676 -0.000) 2.830 5.535 ( -14.074 20.770 -0.000) 25.089 16.849 ( 2.779 -4.244 0.000) 5.073 16.852 ( 2.672 -0.312 -0.000) 2.690 16.907 ( 5.153 -1.617 -0.000) 5.401 23.771 ( -1.916 -1.460 0.000) 2.409 23.881 ( 2.524 3.700 -0.000) 4.479 23.886 ( 2.369 -4.013 0.000) 4.660 24.429 ( 0.727 -0.014 -0.000) 0.727 24.493 ( -0.353 0.123 0.000) 0.374 24.540 ( -0.886 0.165 0.000) 0.902 25.480 ( -0.553 -0.426 0.000) 0.698 25.512 ( -1.618 2.119 -0.000) 2.666 25.591 ( -0.988 0.197 0.000) 1.007 45.627 ( 0.471 -1.958 0.000) 2.013 45.711 ( -2.224 1.490 0.000) 2.677 46.211 ( -13.292 4.520 0.000) 14.040 52.664 ( 2.005 0.888 -0.000) 2.193 53.054 ( 5.186 -1.098 -0.000) 5.301 53.416 ( -0.124 0.301 -0.000) 0.326 ======================= Grid point 220 (61/72) ======================= q-point: ( 0.50 0.42 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.608 ( 0.000 2.626 11.264) 11.566 2.731 ( 0.000 12.937 12.658) 18.099 2.960 ( -0.000 -0.551 -9.362) 9.378 3.815 ( -0.000 2.434 -4.761) 5.347 3.901 ( 0.000 10.162 -6.927) 12.299 4.794 ( -0.000 -2.618 0.897) 2.768 4.810 ( 0.000 -2.830 15.486) 15.742 4.896 ( 0.000 0.574 14.437) 14.448 5.906 ( -0.000 -8.607 -18.424) 20.336 16.789 ( 0.000 1.461 3.023) 3.357 16.967 ( 0.000 -0.916 4.112) 4.213 16.981 ( 0.000 0.318 4.343) 4.355 23.725 ( 0.000 0.113 0.213) 0.241 23.751 ( 0.000 2.400 0.524) 2.457 24.105 ( -0.000 -2.551 2.718) 3.728 24.460 ( -0.000 -0.516 0.401) 0.654 24.479 ( 0.000 0.261 -0.398) 0.476 24.495 ( 0.000 0.838 -0.992) 1.299 25.410 ( -0.000 0.868 -1.786) 1.986 25.567 ( -0.000 -1.158 -0.752) 1.381 25.578 ( -0.000 -0.232 -0.735) 0.771 45.525 ( 0.000 1.485 -0.961) 1.768 45.583 ( 0.000 5.737 -0.614) 5.769 45.896 ( -0.000 -0.282 -11.009) 11.013 52.831 ( -0.000 -2.709 -0.144) 2.713 53.261 ( -0.000 -2.515 4.081) 4.794 53.450 ( -0.000 -1.465 0.341) 1.504 ======================= Grid point 221 (62/72) ======================= q-point: ( 0.58 0.42 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.755 ( -5.682 1.599 5.164) 7.843 2.868 ( 0.693 -0.960 -4.890) 5.032 3.016 ( -1.046 16.242 7.176) 17.787 3.717 ( 10.630 1.807 -3.736) 11.411 4.087 ( -16.696 12.362 -2.796) 20.962 4.758 ( 2.825 -2.481 0.770) 3.837 4.879 ( -0.423 2.250 1.658) 2.827 5.083 ( 2.207 -6.493 22.138) 23.176 5.562 ( 3.502 -10.853 -19.253) 22.377 16.834 ( -0.275 1.719 1.398) 2.233 16.984 ( 0.171 -1.818 1.837) 2.590 17.015 ( 0.897 0.128 2.067) 2.257 23.732 ( -1.074 -0.104 -0.001) 1.079 23.788 ( 0.233 3.437 0.309) 3.459 24.086 ( 1.121 -3.657 1.246) 4.023 24.460 ( 0.785 -0.101 0.893) 1.193 24.483 ( -0.474 0.244 -0.523) 0.747 24.493 ( -0.532 0.625 -0.741) 1.105 25.412 ( -0.507 1.466 -0.766) 1.730 25.540 ( 0.839 -1.555 -0.385) 1.808 25.572 ( -0.471 -0.257 -0.402) 0.671 45.549 ( -1.759 2.303 -0.404) 2.926 45.667 ( -2.151 5.441 1.785) 6.117 45.791 ( -0.550 0.538 -7.936) 7.974 52.789 ( 0.990 -3.416 -0.011) 3.557 53.259 ( 1.879 -2.793 2.578) 4.240 53.433 ( 0.607 -1.194 0.052) 1.341 ======================= Grid point 222 (63/72) ======================= q-point: (-0.33 0.42 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.805 ( 1.664 -1.987 0.000) 2.592 2.894 ( -10.121 1.196 0.000) 10.192 3.259 ( -0.913 17.425 -0.000) 17.449 3.557 ( 12.507 -2.583 -0.000) 12.771 4.408 ( -18.732 6.564 0.000) 19.849 4.696 ( 4.776 -0.484 -0.000) 4.800 4.941 ( -1.035 7.385 -0.000) 7.458 5.141 ( 4.784 -10.529 0.000) 11.565 5.217 ( 4.617 -9.244 0.000) 10.333 16.861 ( 0.084 1.555 -0.000) 1.557 16.964 ( 0.744 -2.681 0.000) 2.783 17.009 ( 2.182 -0.269 -0.000) 2.198 23.746 ( -1.814 -0.423 0.000) 1.863 23.826 ( 0.775 4.034 -0.000) 4.107 24.031 ( 1.908 -4.229 0.000) 4.639 24.455 ( 1.049 -0.186 -0.000) 1.065 24.483 ( -0.230 0.235 -0.000) 0.329 24.508 ( -1.124 0.561 0.000) 1.256 25.435 ( -0.999 1.897 -0.000) 2.144 25.510 ( 0.829 -1.555 0.000) 1.763 25.573 ( -0.627 -0.169 0.000) 0.649 45.601 ( -2.526 2.799 -0.000) 3.770 45.699 ( 0.996 -2.622 0.000) 2.805 45.836 ( -7.204 7.858 -0.000) 10.660 52.737 ( 1.626 -3.076 0.000) 3.479 53.210 ( 3.921 -2.829 -0.000) 4.835 53.418 ( 0.395 -0.431 0.000) 0.584 ======================= Grid point 235 (64/72) ======================= q-point: (-0.42 -0.50 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.740 ( 0.000 0.686 0.000) 0.686 2.852 ( -0.000 -0.571 0.000) 0.571 2.887 ( 0.000 12.968 0.000) 12.968 3.754 ( 0.000 4.374 0.000) 4.374 3.810 ( 0.000 9.545 0.000) 9.545 4.805 ( -0.000 -2.852 0.000) 2.852 4.863 ( 0.000 1.690 0.000) 1.690 5.409 ( -0.000 -6.912 -0.000) 6.912 5.469 ( -0.000 -6.521 0.000) 6.521 16.823 ( 0.000 1.240 0.000) 1.240 17.014 ( -0.000 -1.345 0.000) 1.345 17.031 ( 0.000 0.119 0.000) 0.119 23.727 ( -0.000 -0.097 0.000) 0.097 23.757 ( 0.000 2.501 0.000) 2.501 24.136 ( -0.000 -2.774 0.000) 2.774 24.474 ( 0.000 0.290 0.000) 0.290 24.474 ( 0.000 0.308 0.000) 0.308 24.475 ( 0.000 0.200 -0.000) 0.200 25.390 ( 0.000 1.088 0.000) 1.088 25.559 ( -0.000 -1.181 0.000) 1.181 25.569 ( -0.000 -0.240 0.000) 0.240 45.514 ( 0.000 1.676 0.000) 1.676 45.580 ( 0.000 7.001 0.000) 7.001 45.764 ( -0.000 -1.716 0.000) 1.716 52.829 ( -0.000 -2.605 0.000) 2.605 53.307 ( -0.000 -1.760 0.000) 1.760 53.456 ( -0.000 -1.841 0.000) 1.841 ======================= Grid point 362 (65/72) ======================= q-point: ( 0.50 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 476 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.438 ( 0.000 8.045 13.620) 15.819 2.757 ( 0.000 17.685 15.755) 23.685 3.229 ( -0.000 -0.492 -15.017) 15.025 3.857 ( -0.000 -6.564 -1.376) 6.707 4.129 ( 0.000 1.146 28.023) 28.046 4.361 ( 0.000 14.840 -5.328) 15.767 4.748 ( 0.000 1.070 0.948) 1.430 4.900 ( 0.000 3.294 0.924) 3.421 5.964 ( -0.000 -16.943 -13.494) 21.659 16.759 ( 0.000 3.623 4.210) 5.554 16.845 ( 0.000 0.345 5.238) 5.249 16.872 ( 0.000 1.463 6.547) 6.709 23.740 ( 0.000 1.217 -0.634) 1.372 23.800 ( 0.000 3.560 1.471) 3.852 23.960 ( -0.000 -3.290 3.775) 5.007 24.436 ( -0.000 -0.655 0.421) 0.779 24.494 ( -0.000 0.086 -0.467) 0.475 24.536 ( 0.000 0.543 -0.949) 1.093 25.472 ( -0.000 0.345 -1.935) 1.965 25.557 ( -0.000 -1.874 -1.456) 2.373 25.596 ( -0.000 -0.232 -1.273) 1.294 45.585 ( 0.000 1.680 -0.765) 1.846 45.706 ( 0.000 2.368 -1.678) 2.902 46.242 ( -0.000 0.873 -16.556) 16.579 52.736 ( -0.000 -4.928 1.176) 5.066 53.064 ( 0.000 -2.076 6.350) 6.681 53.426 ( -0.000 -0.657 -0.139) 0.672 ======================= Grid point 363 (66/72) ======================= q-point: ( 0.58 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.663 ( -4.583 5.394 8.788) 11.284 3.033 ( 4.154 0.966 -6.072) 7.421 3.129 ( -2.430 11.803 7.058) 13.965 3.739 ( 3.422 -8.315 -1.221) 9.074 4.375 ( -0.481 2.265 10.434) 10.688 4.485 ( 1.067 7.694 4.210) 8.835 4.820 ( -3.881 6.068 0.817) 7.249 4.958 ( -1.154 5.165 2.596) 5.895 5.592 ( 2.734 -18.690 -14.013) 23.520 16.837 ( 0.146 3.221 2.783) 4.259 16.887 ( 0.360 -0.952 3.136) 3.297 16.945 ( 0.850 0.851 4.663) 4.816 23.745 ( -0.634 0.693 -0.976) 1.355 23.859 ( 0.352 4.237 1.437) 4.488 23.950 ( 0.601 -4.109 2.506) 4.850 24.433 ( 0.975 -0.193 0.955) 1.378 24.495 ( -0.892 0.047 -0.339) 0.956 24.528 ( 0.006 0.216 -1.103) 1.124 25.466 ( -0.322 1.051 -0.920) 1.434 25.517 ( 0.482 -1.975 -1.163) 2.342 25.585 ( -0.642 -0.137 -1.092) 1.274 45.614 ( -1.871 2.404 -0.206) 3.053 45.702 ( -0.336 -0.481 -1.586) 1.690 46.096 ( -2.877 0.759 -13.511) 13.835 52.703 ( 0.382 -2.859 1.141) 3.102 53.100 ( 3.047 -1.019 6.187) 6.971 53.417 ( 0.252 -0.405 -0.064) 0.481 ======================= Grid point 364 (67/72) ======================= q-point: (-0.33 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 440 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.857 ( -2.386 -0.000 -2.386) 3.374 2.865 ( -1.258 0.000 -1.258) 1.779 3.316 ( 7.152 -0.000 7.152) 10.115 3.627 ( 0.352 0.000 0.352) 0.498 4.444 ( -2.036 0.000 -2.036) 2.879 4.545 ( 9.150 -0.000 9.150) 12.940 4.885 ( -0.148 0.000 -0.148) 0.209 5.187 ( -1.053 -0.000 -1.053) 1.489 5.217 ( -6.157 0.000 -6.157) 8.708 16.883 ( 1.358 0.000 1.358) 1.920 16.885 ( 1.298 -0.000 1.298) 1.836 16.971 ( 2.570 0.000 2.570) 3.634 23.747 ( -0.984 0.000 -0.984) 1.391 23.912 ( 1.235 -0.000 1.235) 1.746 23.915 ( 1.144 0.000 1.144) 1.617 24.432 ( 1.216 0.000 1.216) 1.719 24.501 ( -0.694 0.000 -0.694) 0.982 24.521 ( -0.595 0.000 -0.595) 0.842 25.481 ( -0.357 -0.000 -0.357) 0.505 25.482 ( -0.389 0.000 -0.389) 0.550 25.581 ( -0.905 0.000 -0.905) 1.280 45.663 ( -1.125 0.000 -1.125) 1.591 45.668 ( -1.207 -0.000 -1.207) 1.707 46.038 ( -8.099 0.000 -8.099) 11.454 52.691 ( 0.806 0.000 0.806) 1.140 53.112 ( 5.165 -0.000 5.165) 7.304 53.413 ( 0.138 0.000 0.138) 0.195 ======================= Grid point 376 (68/72) ======================= q-point: ( 0.58 0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.679 ( 0.000 3.427 7.559) 8.299 2.943 ( 0.000 -0.939 -9.652) 9.698 3.086 ( 0.000 17.124 12.795) 21.377 3.826 ( -0.000 -3.301 -1.229) 3.523 4.180 ( -0.000 13.208 -8.335) 15.618 4.714 ( 0.000 -4.491 22.280) 22.728 4.767 ( -0.000 1.802 0.707) 1.935 4.939 ( 0.000 2.924 2.898) 4.117 5.633 ( 0.000 -15.349 -16.235) 22.342 16.835 ( -0.000 2.569 2.416) 3.527 16.938 ( 0.000 -1.579 2.971) 3.364 16.990 ( 0.000 0.475 3.789) 3.818 23.729 ( -0.000 0.257 -0.351) 0.435 23.826 ( -0.000 4.147 0.825) 4.228 24.028 ( 0.000 -4.220 2.158) 4.740 24.453 ( 0.000 -0.159 1.055) 1.066 24.485 ( 0.000 0.188 -0.316) 0.367 24.510 ( -0.000 0.487 -1.285) 1.374 25.437 ( 0.000 1.485 -1.131) 1.866 25.531 ( 0.000 -1.989 -0.816) 2.150 25.572 ( -0.000 -0.211 -0.763) 0.792 45.571 ( -0.000 2.584 -0.438) 2.621 45.684 ( 0.000 1.644 0.016) 1.644 45.917 ( 0.000 2.515 -11.698) 11.966 52.752 ( 0.000 -3.771 0.358) 3.788 53.199 ( 0.000 -2.388 4.911) 5.461 53.425 ( 0.000 -0.754 -0.027) 0.755 ======================= Grid point 377 (69/72) ======================= q-point: ( 0.67 0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.791 ( -5.016 1.381 1.749) 5.488 2.842 ( 0.963 -1.106 -3.982) 4.243 3.392 ( 1.109 15.329 9.504) 18.070 3.690 ( 9.801 -5.704 -3.001) 11.730 4.295 ( -12.097 5.006 -4.568) 13.867 4.756 ( 8.250 1.208 4.955) 9.700 4.921 ( -3.729 -1.819 11.572) 12.294 5.008 ( -1.867 6.286 1.668) 6.766 5.273 ( 2.630 -14.158 -14.350) 20.329 16.880 ( 0.355 2.390 1.014) 2.620 16.936 ( 0.564 -2.439 1.127) 2.745 17.017 ( 1.284 0.064 1.712) 2.140 23.730 ( -0.747 -0.052 -0.354) 0.828 23.881 ( 0.546 4.722 0.510) 4.780 23.989 ( 0.791 -4.812 0.912) 4.962 24.459 ( 1.095 0.004 1.179) 1.609 24.488 ( -0.423 0.107 -0.482) 0.650 24.503 ( -0.766 0.253 -0.851) 1.173 25.452 ( -0.468 2.037 -0.306) 2.113 25.499 ( 0.329 -2.062 -0.422) 2.130 25.567 ( -0.510 -0.149 -0.442) 0.692 45.611 ( -1.611 3.064 -0.093) 3.463 45.677 ( 0.106 -2.516 -0.568) 2.581 45.874 ( -3.761 3.713 -5.455) 7.595 52.718 ( 0.624 -2.170 0.301) 2.278 53.208 ( 2.523 -1.357 2.786) 3.996 53.417 ( 0.191 -0.299 0.012) 0.355 ======================= Grid point 378 (70/72) ======================= q-point: (-0.25 0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.751 ( 4.021 -2.897 -0.000) 4.956 2.920 ( -10.042 1.118 0.000) 10.104 3.417 ( 14.230 -11.064 -0.000) 18.025 3.627 ( 0.121 14.005 -0.000) 14.006 4.399 ( -9.714 -4.977 0.000) 10.915 4.677 ( 12.383 -1.634 -0.000) 12.490 4.903 ( 2.394 -9.622 0.000) 9.916 5.031 ( 2.878 -5.846 0.000) 6.516 5.253 ( -11.506 17.460 -0.000) 20.910 16.898 ( 1.582 -3.031 0.000) 3.419 16.900 ( 1.487 1.809 -0.000) 2.342 17.001 ( 3.003 -0.429 -0.000) 3.033 23.736 ( -1.097 -0.393 0.000) 1.166 23.926 ( 1.456 4.722 -0.000) 4.942 23.928 ( 1.306 -4.807 0.000) 4.982 24.452 ( 1.303 -0.061 -0.000) 1.304 24.486 ( -0.263 0.057 0.000) 0.269 24.515 ( -1.295 0.067 0.000) 1.296 25.473 ( -0.120 -1.691 0.000) 1.695 25.483 ( -0.907 2.255 -0.000) 2.430 25.570 ( -0.790 -0.044 0.000) 0.792 45.635 ( 0.278 -3.006 0.000) 3.018 45.663 ( -1.887 2.487 -0.000) 3.122 45.948 ( -9.023 1.414 0.000) 9.133 52.699 ( 1.046 0.308 -0.000) 1.091 53.174 ( 4.688 -0.261 -0.000) 4.695 53.415 ( 0.049 0.151 -0.000) 0.158 ======================= Grid point 389 (71/72) ======================= q-point: (-0.33 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 262 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.760 ( 0.000 0.995 0.000) 0.995 2.835 ( -0.000 -0.880 0.000) 0.880 3.251 ( 0.000 18.197 0.000) 18.197 3.811 ( -0.000 -1.625 0.000) 1.625 4.063 ( 0.000 11.349 0.000) 11.349 4.776 ( 0.000 2.088 0.000) 2.088 4.918 ( 0.000 3.477 0.000) 3.477 5.196 ( -0.000 -11.582 -0.000) 11.582 5.273 ( -0.000 -10.317 0.000) 10.317 16.862 ( 0.000 2.184 0.000) 2.184 16.972 ( -0.000 -2.289 0.000) 2.289 17.033 ( 0.000 0.120 0.000) 0.120 23.725 ( -0.000 -0.097 0.000) 0.097 23.835 ( 0.000 4.346 0.000) 4.346 24.052 ( -0.000 -4.556 0.000) 4.556 24.480 ( 0.000 0.222 0.000) 0.222 24.481 ( 0.000 0.221 0.000) 0.221 24.481 ( 0.000 0.293 -0.000) 0.293 25.424 ( 0.000 1.939 0.000) 1.939 25.522 ( -0.000 -2.031 0.000) 2.031 25.563 ( -0.000 -0.243 0.000) 0.243 45.566 ( 0.000 2.916 0.000) 2.916 45.711 ( -0.000 -2.956 0.000) 2.956 45.755 ( 0.000 7.229 0.000) 7.229 52.755 ( -0.000 -3.420 0.000) 3.420 53.257 ( -0.000 -2.203 0.000) 2.203 53.424 ( -0.000 -0.816 0.000) 0.816 ======================= Grid point 543 (72/72) ======================= q-point: (-0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 131 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.775 ( 0.000 0.000 0.000) 0.000 2.821 ( -0.000 -0.000 0.000) 0.000 3.628 ( -0.000 -14.032 0.000) 14.032 3.628 ( 0.000 14.032 0.000) 14.032 4.213 ( -0.000 -0.000 0.000) 0.000 4.931 ( -0.000 -10.896 -0.000) 10.896 4.931 ( 0.000 10.896 0.000) 10.896 5.013 ( -0.000 -0.000 0.000) 0.000 5.084 ( 0.000 0.000 0.000) 0.000 16.917 ( -0.000 -2.581 0.000) 2.581 16.917 ( 0.000 2.581 0.000) 2.581 17.035 ( -0.000 -0.000 0.000) 0.000 23.724 ( 0.000 -0.000 0.000) 0.000 23.943 ( -0.000 -5.088 0.000) 5.088 23.943 ( 0.000 5.088 0.000) 5.088 24.483 ( -0.000 -0.038 0.000) 0.038 24.483 ( 0.000 0.038 0.000) 0.038 24.485 ( -0.000 -0.000 -0.000) 0.000 25.473 ( -0.000 -2.304 0.000) 2.304 25.473 ( 0.000 2.304 0.000) 2.304 25.560 ( -0.000 -0.000 -0.000) 0.000 45.638 ( -0.000 -3.390 0.000) 3.390 45.638 ( 0.000 3.390 0.000) 3.390 45.845 ( 0.000 0.000 0.000) 0.000 52.711 ( -0.000 -0.000 0.000) 0.000 53.230 ( 0.000 0.000 0.000) 0.000 53.416 ( -0.000 -0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/46656 10.0 1533.288 1533.288 1533.288 -0.000 -0.000 0.000 3/46656 20.0 1011.660 1011.660 1011.660 -0.000 -0.000 0.000 3/46656 30.0 390.140 390.140 390.140 -0.000 -0.000 0.000 3/46656 40.0 213.869 213.869 213.869 -0.000 -0.000 0.000 3/46656 50.0 149.073 149.073 149.073 -0.000 -0.000 0.000 3/46656 60.0 117.707 117.707 117.707 -0.000 -0.000 0.000 3/46656 70.0 99.254 99.254 99.254 -0.000 -0.000 0.000 3/46656 80.0 86.877 86.877 86.877 -0.000 -0.000 0.000 3/46656 90.0 77.816 77.816 77.816 -0.000 -0.000 0.000 3/46656 100.0 70.772 70.772 70.772 -0.000 -0.000 0.000 3/46656 110.0 65.057 65.057 65.057 -0.000 -0.000 0.000 3/46656 120.0 60.272 60.272 60.272 -0.000 -0.000 0.000 3/46656 130.0 56.173 56.173 56.173 -0.000 -0.000 0.000 3/46656 140.0 52.601 52.601 52.601 -0.000 -0.000 0.000 3/46656 150.0 49.451 49.451 49.451 -0.000 -0.000 0.000 3/46656 160.0 46.650 46.650 46.650 -0.000 -0.000 0.000 3/46656 170.0 44.145 44.145 44.145 -0.000 -0.000 0.000 3/46656 180.0 41.894 41.894 41.894 -0.000 -0.000 0.000 3/46656 190.0 39.865 39.865 39.865 -0.000 -0.000 0.000 3/46656 200.0 38.029 38.029 38.029 -0.000 -0.000 0.000 3/46656 210.0 36.361 36.361 36.361 -0.000 -0.000 0.000 3/46656 220.0 34.840 34.840 34.840 -0.000 -0.000 0.000 3/46656 230.0 33.449 33.449 33.449 -0.000 -0.000 0.000 3/46656 240.0 32.171 32.171 32.171 -0.000 -0.000 0.000 3/46656 250.0 30.994 30.994 30.994 -0.000 -0.000 0.000 3/46656 260.0 29.905 29.905 29.905 -0.000 -0.000 0.000 3/46656 270.0 28.896 28.896 28.896 -0.000 -0.000 0.000 3/46656 280.0 27.956 27.956 27.956 -0.000 -0.000 0.000 3/46656 290.0 27.080 27.080 27.080 -0.000 -0.000 0.000 3/46656 300.0 26.261 26.261 26.261 -0.000 -0.000 0.000 3/46656 310.0 25.493 25.493 25.493 -0.000 -0.000 0.000 3/46656 320.0 24.772 24.772 24.772 -0.000 -0.000 0.000 3/46656 330.0 24.093 24.093 24.093 -0.000 -0.000 0.000 3/46656 340.0 23.452 23.452 23.452 -0.000 -0.000 0.000 3/46656 350.0 22.847 22.847 22.847 -0.000 -0.000 0.000 3/46656 360.0 22.274 22.274 22.274 -0.000 -0.000 0.000 3/46656 370.0 21.730 21.730 21.730 -0.000 -0.000 0.000 3/46656 380.0 21.214 21.214 21.214 -0.000 -0.000 0.000 3/46656 390.0 20.724 20.724 20.724 -0.000 -0.000 0.000 3/46656 400.0 20.257 20.257 20.257 -0.000 -0.000 0.000 3/46656 410.0 19.811 19.811 19.811 -0.000 -0.000 0.000 3/46656 420.0 19.386 19.386 19.386 -0.000 -0.000 0.000 3/46656 430.0 18.980 18.980 18.980 -0.000 -0.000 0.000 3/46656 440.0 18.591 18.591 18.591 -0.000 -0.000 0.000 3/46656 450.0 18.219 18.219 18.219 -0.000 -0.000 0.000 3/46656 460.0 17.862 17.862 17.862 -0.000 -0.000 0.000 3/46656 470.0 17.520 17.520 17.520 -0.000 -0.000 0.000 3/46656 480.0 17.191 17.191 17.191 -0.000 -0.000 0.000 3/46656 490.0 16.875 16.875 16.875 -0.000 -0.000 0.000 3/46656 500.0 16.571 16.571 16.571 -0.000 -0.000 0.000 3/46656 510.0 16.279 16.279 16.279 -0.000 -0.000 0.000 3/46656 520.0 15.997 15.997 15.997 -0.000 -0.000 0.000 3/46656 530.0 15.725 15.725 15.725 -0.000 -0.000 0.000 3/46656 540.0 15.463 15.463 15.463 -0.000 -0.000 0.000 3/46656 550.0 15.210 15.210 15.210 -0.000 -0.000 0.000 3/46656 560.0 14.965 14.965 14.965 -0.000 -0.000 0.000 3/46656 570.0 14.728 14.728 14.728 -0.000 -0.000 0.000 3/46656 580.0 14.500 14.500 14.500 -0.000 -0.000 0.000 3/46656 590.0 14.278 14.278 14.278 -0.000 -0.000 0.000 3/46656 600.0 14.064 14.064 14.064 -0.000 -0.000 0.000 3/46656 610.0 13.856 13.856 13.856 -0.000 -0.000 0.000 3/46656 620.0 13.655 13.655 13.655 -0.000 -0.000 0.000 3/46656 630.0 13.460 13.460 13.460 -0.000 -0.000 0.000 3/46656 640.0 13.270 13.270 13.270 -0.000 -0.000 0.000 3/46656 650.0 13.087 13.087 13.087 -0.000 -0.000 0.000 3/46656 660.0 12.908 12.908 12.908 -0.000 -0.000 0.000 3/46656 670.0 12.734 12.734 12.734 -0.000 -0.000 0.000 3/46656 680.0 12.566 12.566 12.566 -0.000 -0.000 0.000 3/46656 690.0 12.402 12.402 12.402 -0.000 -0.000 0.000 3/46656 700.0 12.242 12.242 12.242 -0.000 -0.000 0.000 3/46656 710.0 12.087 12.087 12.087 -0.000 -0.000 0.000 3/46656 720.0 11.935 11.935 11.935 -0.000 -0.000 0.000 3/46656 730.0 11.788 11.788 11.788 -0.000 -0.000 0.000 3/46656 740.0 11.645 11.645 11.645 -0.000 -0.000 0.000 3/46656 750.0 11.505 11.505 11.505 -0.000 -0.000 0.000 3/46656 760.0 11.368 11.368 11.368 -0.000 -0.000 0.000 3/46656 770.0 11.235 11.235 11.235 -0.000 -0.000 0.000 3/46656 780.0 11.106 11.106 11.106 -0.000 -0.000 0.000 3/46656 790.0 10.979 10.979 10.979 -0.000 -0.000 0.000 3/46656 800.0 10.855 10.855 10.855 -0.000 -0.000 0.000 3/46656 810.0 10.735 10.735 10.735 -0.000 -0.000 0.000 3/46656 820.0 10.617 10.617 10.617 -0.000 -0.000 0.000 3/46656 830.0 10.502 10.502 10.502 -0.000 -0.000 0.000 3/46656 840.0 10.389 10.389 10.389 -0.000 -0.000 0.000 3/46656 850.0 10.279 10.279 10.279 -0.000 -0.000 0.000 3/46656 860.0 10.171 10.171 10.171 -0.000 -0.000 0.000 3/46656 870.0 10.066 10.066 10.066 -0.000 -0.000 0.000 3/46656 880.0 9.963 9.963 9.963 -0.000 -0.000 0.000 3/46656 890.0 9.862 9.862 9.862 -0.000 -0.000 0.000 3/46656 900.0 9.764 9.764 9.764 -0.000 -0.000 0.000 3/46656 910.0 9.667 9.667 9.667 -0.000 -0.000 0.000 3/46656 920.0 9.572 9.572 9.572 -0.000 -0.000 0.000 3/46656 930.0 9.480 9.480 9.480 -0.000 -0.000 0.000 3/46656 940.0 9.389 9.389 9.389 -0.000 -0.000 0.000 3/46656 950.0 9.300 9.300 9.300 -0.000 -0.000 0.000 3/46656 960.0 9.213 9.213 9.213 -0.000 -0.000 0.000 3/46656 970.0 9.128 9.128 9.128 -0.000 -0.000 0.000 3/46656 980.0 9.044 9.044 9.044 -0.000 -0.000 0.000 3/46656 990.0 8.962 8.962 8.962 -0.000 -0.000 0.000 3/46656 1000.0 8.881 8.881 8.881 -0.000 -0.000 0.000 3/46656 Thermal conductivity related properties were written into "kappa-m121212.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:49:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|