----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:25:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-43m (215) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.774054050000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.774054050000000 0.000000000000000 c 0.000000000000000 0.000000000000000 3.774054050000000 Atomic positions (fractional): *1 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 *2 H 0.66030820684016 0.66030820684016 0.33969179315984 1.008 3 H 0.66030820684016 0.33969179315984 0.66030820684016 1.008 4 H 0.33969179315984 0.66030820684016 0.66030820684016 1.008 5 H 0.33969179315984 0.33969179315984 0.33969179315984 1.008 *6 N 0.50000000000000 0.50000000000000 0.50000000000000 14.007 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.774054050000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.774054050000000 0.000000000000000 c 0.000000000000000 0.000000000000000 3.774054050000000 Atomic positions (fractional): *1 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 > 1 *2 H 0.66030820684016 0.66030820684016 0.33969179315984 1.008 > 2 3 H 0.66030820684016 0.33969179315984 0.66030820684016 1.008 > 3 4 H 0.33969179315984 0.66030820684016 0.66030820684016 1.008 > 4 5 H 0.33969179315984 0.33969179315984 0.33969179315984 1.008 > 5 *6 N 0.50000000000000 0.50000000000000 0.50000000000000 14.007 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 7.548108100000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.548108100000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.548108100000000 Atomic positions (fractional): *1 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 > 1 2 Cl 0.50000000000000 0.00000000000000 0.00000000000000 35.453 > 1 3 Cl 0.00000000000000 0.50000000000000 0.00000000000000 35.453 > 1 4 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 > 1 5 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 > 1 6 Cl 0.50000000000000 0.00000000000000 0.50000000000000 35.453 > 1 7 Cl 0.00000000000000 0.50000000000000 0.50000000000000 35.453 > 1 8 Cl 0.50000000000000 0.50000000000000 0.50000000000000 35.453 > 1 *9 H 0.33015410342008 0.33015410342008 0.16984589657992 1.008 > 2 10 H 0.83015410342008 0.33015410342008 0.16984589657992 1.008 > 2 11 H 0.33015410342008 0.83015410342008 0.16984589657992 1.008 > 2 12 H 0.83015410342008 0.83015410342008 0.16984589657992 1.008 > 2 13 H 0.33015410342008 0.33015410342008 0.66984589657992 1.008 > 2 14 H 0.83015410342008 0.33015410342008 0.66984589657992 1.008 > 2 15 H 0.33015410342008 0.83015410342008 0.66984589657992 1.008 > 2 16 H 0.83015410342008 0.83015410342008 0.66984589657992 1.008 > 2 17 H 0.33015410342008 0.16984589657992 0.33015410342008 1.008 > 3 18 H 0.83015410342008 0.16984589657992 0.33015410342008 1.008 > 3 19 H 0.33015410342008 0.66984589657992 0.33015410342008 1.008 > 3 20 H 0.83015410342008 0.66984589657992 0.33015410342008 1.008 > 3 21 H 0.33015410342008 0.16984589657992 0.83015410342008 1.008 > 3 22 H 0.83015410342008 0.16984589657992 0.83015410342008 1.008 > 3 23 H 0.33015410342008 0.66984589657992 0.83015410342008 1.008 > 3 24 H 0.83015410342008 0.66984589657992 0.83015410342008 1.008 > 3 25 H 0.16984589657992 0.33015410342008 0.33015410342008 1.008 > 4 26 H 0.66984589657992 0.33015410342008 0.33015410342008 1.008 > 4 27 H 0.16984589657992 0.83015410342008 0.33015410342008 1.008 > 4 28 H 0.66984589657992 0.83015410342008 0.33015410342008 1.008 > 4 29 H 0.16984589657992 0.33015410342008 0.83015410342008 1.008 > 4 30 H 0.66984589657992 0.33015410342008 0.83015410342008 1.008 > 4 31 H 0.16984589657992 0.83015410342008 0.83015410342008 1.008 > 4 32 H 0.66984589657992 0.83015410342008 0.83015410342008 1.008 > 4 33 H 0.16984589657992 0.16984589657992 0.16984589657992 1.008 > 5 34 H 0.66984589657992 0.16984589657992 0.16984589657992 1.008 > 5 35 H 0.16984589657992 0.66984589657992 0.16984589657992 1.008 > 5 36 H 0.66984589657992 0.66984589657992 0.16984589657992 1.008 > 5 37 H 0.16984589657992 0.16984589657992 0.66984589657992 1.008 > 5 38 H 0.66984589657992 0.16984589657992 0.66984589657992 1.008 > 5 39 H 0.16984589657992 0.66984589657992 0.66984589657992 1.008 > 5 40 H 0.66984589657992 0.66984589657992 0.66984589657992 1.008 > 5 *41 N 0.25000000000000 0.25000000000000 0.25000000000000 14.007 > 6 42 N 0.75000000000000 0.25000000000000 0.25000000000000 14.007 > 6 43 N 0.25000000000000 0.75000000000000 0.25000000000000 14.007 > 6 44 N 0.75000000000000 0.75000000000000 0.25000000000000 14.007 > 6 45 N 0.25000000000000 0.25000000000000 0.75000000000000 14.007 > 6 46 N 0.75000000000000 0.25000000000000 0.75000000000000 14.007 > 6 47 N 0.25000000000000 0.75000000000000 0.75000000000000 14.007 > 6 48 N 0.75000000000000 0.75000000000000 0.75000000000000 14.007 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9726502 0.0000000 0.0000000 0.0000000 2.9726502 0.0000000 0.0000000 0.0000000 2.9726502 -------------------------- Born effective charges -------------------------- 1 Cl -1.2718246 0.0000000 0.0000000 0.0000000 -1.2718246 0.0000000 0.0000000 0.0000000 -1.2718246 2 H 0.5570164 0.2890495 -0.2890495 0.2890495 0.5570164 -0.2890495 -0.2890495 -0.2890495 0.5570164 3 H 0.5570164 -0.2890495 0.2890495 -0.2890495 0.5570164 -0.2890495 0.2890495 -0.2890495 0.5570164 4 H 0.5570164 -0.2890495 -0.2890495 -0.2890495 0.5570164 0.2890495 -0.2890495 0.2890495 0.5570164 5 H 0.5570164 0.2890495 0.2890495 0.2890495 0.5570164 0.2890495 0.2890495 0.2890495 0.5570164 6 N -0.9562409 0.0000000 0.0000000 0.0000000 -0.9562409 0.0000000 0.0000000 0.0000000 -0.9562409 ---------------------------------------------------------------------------- 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: 144/144 Permutation basis: 1476/1476 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 84 Number of blocks in projector: 84 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: 46 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 38 Use standard eigh solver. Tree of FC basis block matrices: - (84, 80), data: False |-- (38, 37), data: True |-- (46, 43), data: True ----- Solver_atoms: 1 -- 48 / 48 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 80 / 80 - Time: 0.015 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.016 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 144/144 Permutation basis: 1476/1476 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 84 Number of blocks in projector: 84 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: 46 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 38 Use standard eigh solver. Tree of FC basis block matrices: - (84, 80), data: False |-- (38, 37), data: True |-- (46, 43), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) 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 09:25:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:25:06]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-43m (215) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.774054050000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.774054050000000 0.000000000000000 c 0.000000000000000 0.000000000000000 3.774054050000000 Atomic positions (fractional): 1 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 2 H 0.66030820684016 0.66030820684016 0.33969179315984 1.008 3 H 0.66030820684016 0.33969179315984 0.66030820684016 1.008 4 H 0.33969179315984 0.66030820684016 0.66030820684016 1.008 5 H 0.33969179315984 0.33969179315984 0.33969179315984 1.008 6 N 0.50000000000000 0.50000000000000 0.50000000000000 14.007 -------------------------------- supercell --------------------------------- Lattice vectors: a 7.548108100000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.548108100000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.548108100000000 Atomic positions (fractional): 1 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 > 1 2 Cl 0.50000000000000 0.00000000000000 0.00000000000000 35.453 > 1 3 Cl 0.00000000000000 0.50000000000000 0.00000000000000 35.453 > 1 4 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 > 1 5 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 > 1 6 Cl 0.50000000000000 0.00000000000000 0.50000000000000 35.453 > 1 7 Cl 0.00000000000000 0.50000000000000 0.50000000000000 35.453 > 1 8 Cl 0.50000000000000 0.50000000000000 0.50000000000000 35.453 > 1 9 H 0.33015410342008 0.33015410342008 0.16984589657992 1.008 > 9 10 H 0.83015410342008 0.33015410342008 0.16984589657992 1.008 > 9 11 H 0.33015410342008 0.83015410342008 0.16984589657992 1.008 > 9 12 H 0.83015410342008 0.83015410342008 0.16984589657992 1.008 > 9 13 H 0.33015410342008 0.33015410342008 0.66984589657992 1.008 > 9 14 H 0.83015410342008 0.33015410342008 0.66984589657992 1.008 > 9 15 H 0.33015410342008 0.83015410342008 0.66984589657992 1.008 > 9 16 H 0.83015410342008 0.83015410342008 0.66984589657992 1.008 > 9 17 H 0.33015410342008 0.16984589657992 0.33015410342008 1.008 > 17 18 H 0.83015410342008 0.16984589657992 0.33015410342008 1.008 > 17 19 H 0.33015410342008 0.66984589657992 0.33015410342008 1.008 > 17 20 H 0.83015410342008 0.66984589657992 0.33015410342008 1.008 > 17 21 H 0.33015410342008 0.16984589657992 0.83015410342008 1.008 > 17 22 H 0.83015410342008 0.16984589657992 0.83015410342008 1.008 > 17 23 H 0.33015410342008 0.66984589657992 0.83015410342008 1.008 > 17 24 H 0.83015410342008 0.66984589657992 0.83015410342008 1.008 > 17 25 H 0.16984589657992 0.33015410342008 0.33015410342008 1.008 > 25 26 H 0.66984589657992 0.33015410342008 0.33015410342008 1.008 > 25 27 H 0.16984589657992 0.83015410342008 0.33015410342008 1.008 > 25 28 H 0.66984589657992 0.83015410342008 0.33015410342008 1.008 > 25 29 H 0.16984589657992 0.33015410342008 0.83015410342008 1.008 > 25 30 H 0.66984589657992 0.33015410342008 0.83015410342008 1.008 > 25 31 H 0.16984589657992 0.83015410342008 0.83015410342008 1.008 > 25 32 H 0.66984589657992 0.83015410342008 0.83015410342008 1.008 > 25 33 H 0.16984589657992 0.16984589657992 0.16984589657992 1.008 > 33 34 H 0.66984589657992 0.16984589657992 0.16984589657992 1.008 > 33 35 H 0.16984589657992 0.66984589657992 0.16984589657992 1.008 > 33 36 H 0.66984589657992 0.66984589657992 0.16984589657992 1.008 > 33 37 H 0.16984589657992 0.16984589657992 0.66984589657992 1.008 > 33 38 H 0.66984589657992 0.16984589657992 0.66984589657992 1.008 > 33 39 H 0.16984589657992 0.66984589657992 0.66984589657992 1.008 > 33 40 H 0.66984589657992 0.66984589657992 0.66984589657992 1.008 > 33 41 N 0.25000000000000 0.25000000000000 0.25000000000000 14.007 > 41 42 N 0.75000000000000 0.25000000000000 0.25000000000000 14.007 > 41 43 N 0.25000000000000 0.75000000000000 0.25000000000000 14.007 > 41 44 N 0.75000000000000 0.75000000000000 0.25000000000000 14.007 > 41 45 N 0.25000000000000 0.25000000000000 0.75000000000000 14.007 > 41 46 N 0.75000000000000 0.25000000000000 0.75000000000000 14.007 > 41 47 N 0.25000000000000 0.75000000000000 0.75000000000000 14.007 > 41 48 N 0.75000000000000 0.75000000000000 0.75000000000000 14.007 > 41 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9726502 0.0000000 0.0000000 0.0000000 2.9726502 0.0000000 0.0000000 0.0000000 2.9726502 -------------------------- Born effective charges -------------------------- 1 Cl -1.2718246 0.0000000 0.0000000 0.0000000 -1.2718246 0.0000000 0.0000000 0.0000000 -1.2718246 2 H 0.5570164 0.2890495 -0.2890495 0.2890495 0.5570164 -0.2890495 -0.2890495 -0.2890495 0.5570164 3 H 0.5570164 -0.2890495 0.2890495 -0.2890495 0.5570164 -0.2890495 0.2890495 -0.2890495 0.5570164 4 H 0.5570164 -0.2890495 -0.2890495 -0.2890495 0.5570164 0.2890495 -0.2890495 0.2890495 0.5570164 5 H 0.5570164 0.2890495 0.2890495 0.2890495 0.5570164 0.2890495 0.2890495 0.2890495 0.5570164 6 N -0.9562409 0.0000000 0.0000000 0.0000000 -0.9562409 0.0000000 0.0000000 0.0000000 -0.9562409 ---------------------------------------------------------------------------- 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): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 41, 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: 0.00000332 (xyz) 0.00000332 (xyz) 0.00000332 (xzy) 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 09:25:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:25:07]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-43m (215) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.774054050000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.774054050000000 0.000000000000000 c 0.000000000000000 0.000000000000000 3.774054050000000 Atomic positions (fractional): 1 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 2 H 0.66030820684016 0.66030820684016 0.33969179315984 1.008 3 H 0.66030820684016 0.33969179315984 0.66030820684016 1.008 4 H 0.33969179315984 0.66030820684016 0.66030820684016 1.008 5 H 0.33969179315984 0.33969179315984 0.33969179315984 1.008 6 N 0.50000000000000 0.50000000000000 0.50000000000000 14.007 -------------------------------- supercell --------------------------------- Lattice vectors: a 7.548108100000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.548108100000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.548108100000000 Atomic positions (fractional): 1 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 > 1 2 Cl 0.50000000000000 0.00000000000000 0.00000000000000 35.453 > 1 3 Cl 0.00000000000000 0.50000000000000 0.00000000000000 35.453 > 1 4 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 > 1 5 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 > 1 6 Cl 0.50000000000000 0.00000000000000 0.50000000000000 35.453 > 1 7 Cl 0.00000000000000 0.50000000000000 0.50000000000000 35.453 > 1 8 Cl 0.50000000000000 0.50000000000000 0.50000000000000 35.453 > 1 9 H 0.33015410342008 0.33015410342008 0.16984589657992 1.008 > 9 10 H 0.83015410342008 0.33015410342008 0.16984589657992 1.008 > 9 11 H 0.33015410342008 0.83015410342008 0.16984589657992 1.008 > 9 12 H 0.83015410342008 0.83015410342008 0.16984589657992 1.008 > 9 13 H 0.33015410342008 0.33015410342008 0.66984589657992 1.008 > 9 14 H 0.83015410342008 0.33015410342008 0.66984589657992 1.008 > 9 15 H 0.33015410342008 0.83015410342008 0.66984589657992 1.008 > 9 16 H 0.83015410342008 0.83015410342008 0.66984589657992 1.008 > 9 17 H 0.33015410342008 0.16984589657992 0.33015410342008 1.008 > 17 18 H 0.83015410342008 0.16984589657992 0.33015410342008 1.008 > 17 19 H 0.33015410342008 0.66984589657992 0.33015410342008 1.008 > 17 20 H 0.83015410342008 0.66984589657992 0.33015410342008 1.008 > 17 21 H 0.33015410342008 0.16984589657992 0.83015410342008 1.008 > 17 22 H 0.83015410342008 0.16984589657992 0.83015410342008 1.008 > 17 23 H 0.33015410342008 0.66984589657992 0.83015410342008 1.008 > 17 24 H 0.83015410342008 0.66984589657992 0.83015410342008 1.008 > 17 25 H 0.16984589657992 0.33015410342008 0.33015410342008 1.008 > 25 26 H 0.66984589657992 0.33015410342008 0.33015410342008 1.008 > 25 27 H 0.16984589657992 0.83015410342008 0.33015410342008 1.008 > 25 28 H 0.66984589657992 0.83015410342008 0.33015410342008 1.008 > 25 29 H 0.16984589657992 0.33015410342008 0.83015410342008 1.008 > 25 30 H 0.66984589657992 0.33015410342008 0.83015410342008 1.008 > 25 31 H 0.16984589657992 0.83015410342008 0.83015410342008 1.008 > 25 32 H 0.66984589657992 0.83015410342008 0.83015410342008 1.008 > 25 33 H 0.16984589657992 0.16984589657992 0.16984589657992 1.008 > 33 34 H 0.66984589657992 0.16984589657992 0.16984589657992 1.008 > 33 35 H 0.16984589657992 0.66984589657992 0.16984589657992 1.008 > 33 36 H 0.66984589657992 0.66984589657992 0.16984589657992 1.008 > 33 37 H 0.16984589657992 0.16984589657992 0.66984589657992 1.008 > 33 38 H 0.66984589657992 0.16984589657992 0.66984589657992 1.008 > 33 39 H 0.16984589657992 0.66984589657992 0.66984589657992 1.008 > 33 40 H 0.66984589657992 0.66984589657992 0.66984589657992 1.008 > 33 41 N 0.25000000000000 0.25000000000000 0.25000000000000 14.007 > 41 42 N 0.75000000000000 0.25000000000000 0.25000000000000 14.007 > 41 43 N 0.25000000000000 0.75000000000000 0.25000000000000 14.007 > 41 44 N 0.75000000000000 0.75000000000000 0.25000000000000 14.007 > 41 45 N 0.25000000000000 0.25000000000000 0.75000000000000 14.007 > 41 46 N 0.75000000000000 0.25000000000000 0.75000000000000 14.007 > 41 47 N 0.25000000000000 0.75000000000000 0.75000000000000 14.007 > 41 48 N 0.75000000000000 0.75000000000000 0.75000000000000 14.007 > 41 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.9726502 0.0000000 0.0000000 0.0000000 2.9726502 0.0000000 0.0000000 0.0000000 2.9726502 -------------------------- Born effective charges -------------------------- 1 Cl -1.2718246 0.0000000 0.0000000 0.0000000 -1.2718246 0.0000000 0.0000000 0.0000000 -1.2718246 2 H 0.5570164 0.2890495 -0.2890495 0.2890495 0.5570164 -0.2890495 -0.2890495 -0.2890495 0.5570164 3 H 0.5570164 -0.2890495 0.2890495 -0.2890495 0.5570164 -0.2890495 0.2890495 -0.2890495 0.5570164 4 H 0.5570164 -0.2890495 -0.2890495 -0.2890495 0.5570164 0.2890495 -0.2890495 0.2890495 0.5570164 5 H 0.5570164 0.2890495 0.2890495 0.2890495 0.5570164 0.2890495 0.2890495 0.2890495 0.5570164 6 N -0.9562409 0.0000000 0.0000000 0.0000000 -0.9562409 0.0000000 0.0000000 0.0000000 -0.9562409 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000332 (xyz) 0.00000332 (xyz) 0.00000332 (xzy) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- 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 ... [ 13 13 13 ] 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: 1.10, Number of G-points: 305, Lambda: 0.20 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/84) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 84 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 5.885 ( 0.000 0.000 0.000) 0.000 5.885 ( 0.000 0.000 0.000) 0.000 5.885 ( 0.000 0.000 0.000) 0.000 13.917 ( 0.000 -0.000 0.000) 0.000 13.917 ( 0.000 0.000 0.000) 0.000 13.917 ( -0.000 0.000 0.000) 0.000 41.288 ( 0.000 0.000 0.000) 0.000 41.288 ( 0.000 0.000 0.000) 0.000 41.288 ( 0.000 0.000 0.000) 0.000 50.370 ( 0.000 0.000 0.000) 0.000 50.370 ( 0.000 0.000 0.000) 0.000 90.791 ( 0.000 -0.000 0.000) 0.000 91.404 ( 0.000 0.000 0.000) 0.000 91.404 ( 0.000 0.000 0.000) 0.000 91.404 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 1 (2/84) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.631 ( 30.824 0.000 0.000) 30.824 0.631 ( 30.824 0.000 0.000) 30.824 1.100 ( 53.407 0.000 0.000) 53.407 5.846 ( -3.795 0.000 0.000) 3.795 5.846 ( -3.795 0.000 0.000) 3.795 8.426 ( -3.283 0.000 0.000) 3.283 13.905 ( -1.137 0.000 0.000) 1.137 13.905 ( -1.137 0.000 0.000) 1.137 13.970 ( 5.079 0.000 0.000) 5.079 41.299 ( 1.100 0.000 0.000) 1.100 41.299 ( 1.100 0.000 0.000) 1.100 41.749 ( 3.216 0.000 0.000) 3.216 50.294 ( -7.352 0.000 0.000) 7.352 50.335 ( -3.359 0.000 0.000) 3.359 90.793 ( 0.204 0.000 0.000) 0.204 91.404 ( -0.065 0.000 0.000) 0.065 91.404 ( -0.065 0.000 0.000) 0.065 94.003 ( -0.392 0.000 0.000) 0.392 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.253 ( 30.091 0.000 0.000) 30.091 1.253 ( 30.091 0.000 0.000) 30.091 2.166 ( 50.884 0.000 0.000) 50.884 5.731 ( -7.475 0.000 0.000) 7.475 5.731 ( -7.475 0.000 0.000) 7.475 8.325 ( -6.612 0.000 0.000) 6.612 13.872 ( -1.985 0.000 0.000) 1.985 13.872 ( -1.985 0.000 0.000) 1.985 14.116 ( 8.987 0.000 0.000) 8.987 41.331 ( 1.941 0.000 0.000) 1.941 41.331 ( 1.941 0.000 0.000) 1.941 41.845 ( 6.128 0.000 0.000) 6.128 50.079 ( -13.466 0.000 0.000) 13.466 50.238 ( -5.983 0.000 0.000) 5.983 90.799 ( 0.385 0.000 0.000) 0.385 91.402 ( -0.115 0.000 0.000) 0.115 91.402 ( -0.115 0.000 0.000) 0.115 93.991 ( -0.707 0.000 0.000) 0.707 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.853 ( 28.675 0.000 0.000) 28.675 1.853 ( 28.675 0.000 0.000) 28.675 3.162 ( 46.567 0.000 0.000) 46.567 5.544 ( -10.799 0.000 0.000) 10.799 5.544 ( -10.799 0.000 0.000) 10.799 8.157 ( -9.873 0.000 0.000) 9.873 13.827 ( -2.348 0.000 0.000) 2.348 13.827 ( -2.348 0.000 0.000) 2.348 14.322 ( 10.832 0.000 0.000) 10.832 41.375 ( 2.330 0.000 0.000) 2.330 41.375 ( 2.330 0.000 0.000) 2.330 41.994 ( 8.241 0.000 0.000) 8.241 49.762 ( -17.118 0.000 0.000) 17.118 50.100 ( -7.278 0.000 0.000) 7.278 90.809 ( 0.505 0.000 0.000) 0.505 91.399 ( -0.139 0.000 0.000) 0.139 91.399 ( -0.139 0.000 0.000) 0.139 93.975 ( -0.874 0.000 0.000) 0.874 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.414 ( 26.079 0.000 0.000) 26.079 2.414 ( 26.079 0.000 0.000) 26.079 4.049 ( 40.024 0.000 0.000) 40.024 5.297 ( -13.183 0.000 0.000) 13.183 5.297 ( -13.183 0.000 0.000) 13.183 7.927 ( -12.494 0.000 0.000) 12.494 13.780 ( -2.163 0.000 0.000) 2.163 13.780 ( -2.163 0.000 0.000) 2.163 14.540 ( 10.198 0.000 0.000) 10.198 41.422 ( 2.184 0.000 0.000) 2.184 41.422 ( 2.184 0.000 0.000) 2.184 42.171 ( 8.799 0.000 0.000) 8.799 49.405 ( -17.184 0.000 0.000) 17.184 49.953 ( -6.918 0.000 0.000) 6.918 90.819 ( 0.517 0.000 0.000) 0.517 91.396 ( -0.132 0.000 0.000) 0.132 91.396 ( -0.132 0.000 0.000) 0.132 93.957 ( -0.846 0.000 0.000) 0.846 ======================= Grid point 5 (6/84) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.899 ( 20.835 0.000 0.000) 20.835 2.899 ( 20.835 0.000 0.000) 20.835 4.769 ( 29.742 0.000 0.000) 29.742 5.023 ( -13.059 0.000 0.000) 13.059 5.023 ( -13.059 0.000 0.000) 13.059 7.664 ( -12.662 0.000 0.000) 12.662 13.742 ( -1.506 0.000 0.000) 1.506 13.742 ( -1.506 0.000 0.000) 1.506 14.722 ( 7.232 0.000 0.000) 7.232 41.461 ( 1.543 0.000 0.000) 1.543 41.461 ( 1.543 0.000 0.000) 1.543 42.336 ( 6.995 0.000 0.000) 6.995 49.091 ( -12.956 0.000 0.000) 12.956 49.829 ( -4.944 0.000 0.000) 4.944 90.829 ( 0.392 0.000 0.000) 0.392 91.394 ( -0.094 0.000 0.000) 0.094 91.394 ( -0.094 0.000 0.000) 0.094 93.942 ( -0.614 0.000 0.000) 0.614 ======================= Grid point 6 (7/84) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.219 ( 9.079 0.000 0.000) 9.079 3.219 ( 9.079 0.000 0.000) 9.079 4.808 ( -6.482 0.000 0.000) 6.482 4.808 ( -6.482 0.000 0.000) 6.482 5.211 ( 12.019 0.000 0.000) 12.019 7.456 ( -6.228 0.000 0.000) 6.228 13.721 ( -0.538 0.000 0.000) 0.538 13.721 ( -0.538 0.000 0.000) 0.538 14.824 ( 2.610 0.000 0.000) 2.610 41.483 ( 0.556 0.000 0.000) 0.556 41.483 ( 0.556 0.000 0.000) 0.556 42.438 ( 2.707 0.000 0.000) 2.707 48.904 ( -4.861 0.000 0.000) 4.861 49.759 ( -1.792 0.000 0.000) 1.792 90.834 ( 0.147 0.000 0.000) 0.147 91.393 ( -0.034 0.000 0.000) 0.034 91.393 ( -0.034 0.000 0.000) 0.034 93.933 ( -0.224 0.000 0.000) 0.224 ======================= Grid point 14 (8/84) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.893 ( 21.523 21.523 0.000) 30.438 0.909 ( 21.472 21.472 0.000) 30.366 1.518 ( 35.904 35.904 0.000) 50.776 5.810 ( -3.591 -3.591 0.000) 5.078 5.935 ( 2.327 2.327 0.000) 3.291 8.301 ( -7.739 -7.739 0.000) 10.944 13.887 ( -1.368 -1.368 0.000) 1.935 13.893 ( -1.111 -1.111 0.000) 1.571 14.022 ( 4.758 4.758 0.000) 6.729 41.313 ( 1.362 1.362 0.000) 1.927 41.348 ( 2.907 2.907 0.000) 4.112 41.751 ( 1.744 1.744 0.000) 2.466 50.238 ( -6.352 -6.352 0.000) 8.984 50.282 ( -4.124 -4.124 0.000) 5.833 90.792 ( -0.150 -0.150 0.000) 0.212 91.406 ( 0.062 0.062 0.000) 0.088 91.406 ( 0.249 0.249 0.000) 0.352 93.992 ( -0.786 -0.786 0.000) 1.112 ======================= Grid point 15 (9/84) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.395 ( 26.283 12.973 0.000) 29.310 1.399 ( 25.838 12.940 0.000) 28.897 2.362 ( 44.114 18.666 0.000) 47.900 5.700 ( -7.085 -2.998 0.000) 7.694 5.884 ( -6.589 11.467 0.000) 13.225 8.154 ( -7.233 -14.527 0.000) 16.228 13.854 ( -1.936 -1.654 0.000) 2.546 13.862 ( -1.863 -0.979 0.000) 2.105 14.154 ( 7.893 3.465 0.000) 8.620 41.353 ( 2.396 2.081 0.000) 3.174 41.397 ( 2.083 5.601 0.000) 5.976 41.834 ( 6.106 -0.419 0.000) 6.120 50.033 ( -13.132 -4.675 0.000) 13.940 50.183 ( -5.763 -5.034 0.000) 7.652 90.788 ( -0.148 -1.018 0.000) 1.029 91.405 ( -0.103 0.235 0.000) 0.257 91.413 ( 0.313 0.966 0.000) 1.015 93.974 ( -1.039 -1.561 0.000) 1.875 ======================= Grid point 16 (10/84) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.933 ( 26.457 7.424 0.000) 27.479 1.942 ( 26.751 8.284 0.000) 28.004 3.255 ( 42.630 9.123 0.000) 43.595 5.523 ( -10.214 -2.032 0.000) 10.415 5.693 ( -11.694 13.077 0.000) 17.543 7.990 ( -9.095 -15.550 0.000) 18.014 13.809 ( -2.326 -1.678 0.000) 2.868 13.821 ( -2.048 -0.569 0.000) 2.125 14.333 ( 9.412 1.061 0.000) 9.472 41.407 ( 2.837 3.051 0.000) 4.166 41.439 ( 2.122 5.929 0.000) 6.298 41.987 ( 8.528 -0.484 0.000) 8.542 49.723 ( -16.795 -3.920 0.000) 17.246 50.051 ( -6.884 -4.537 0.000) 8.244 90.787 ( 0.020 -1.992 0.000) 1.992 91.402 ( -0.155 0.261 0.000) 0.304 91.418 ( 0.154 1.636 0.000) 1.643 93.951 ( -1.158 -2.219 0.000) 2.503 ======================= Grid point 17 (11/84) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.461 ( 24.966 4.453 0.000) 25.360 2.473 ( 25.065 5.500 0.000) 25.661 4.071 ( 36.714 2.320 0.000) 36.788 5.292 ( -12.195 -0.529 0.000) 12.206 5.422 ( -14.432 11.495 0.000) 18.450 7.781 ( -11.228 -13.872 0.000) 17.846 13.762 ( -2.187 -1.720 0.000) 2.782 13.781 ( -1.816 0.079 0.000) 1.818 14.523 ( 8.851 -1.663 0.000) 9.005 41.463 ( 2.501 3.906 0.000) 4.639 41.483 ( 2.155 5.795 0.000) 6.182 42.169 ( 9.015 -0.085 0.000) 9.016 49.373 ( -16.867 -3.249 0.000) 17.177 49.912 ( -6.521 -3.782 0.000) 7.539 90.789 ( 0.221 -2.732 0.000) 2.741 91.399 ( -0.139 0.250 0.000) 0.286 91.418 ( -0.092 1.917 0.000) 1.919 93.928 ( -1.040 -2.707 0.000) 2.900 ======================= Grid point 18 (12/84) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.929 ( 20.155 2.851 0.000) 20.356 2.946 ( 20.671 4.289 0.000) 21.111 4.695 ( 20.891 -5.844 0.000) 21.693 5.051 ( -10.640 2.465 0.000) 10.922 5.145 ( -9.454 10.558 0.000) 14.172 7.545 ( -11.367 -11.357 0.000) 16.068 13.724 ( -1.534 -1.784 0.000) 2.353 13.750 ( -1.246 0.689 0.000) 1.424 14.680 ( 6.280 -3.951 0.000) 7.419 41.505 ( 1.573 4.224 0.000) 4.507 41.524 ( 1.747 6.050 0.000) 6.297 42.338 ( 7.094 0.186 0.000) 7.096 49.064 ( -12.713 -2.675 0.000) 12.991 49.796 ( -4.656 -3.110 0.000) 5.599 90.795 ( 0.283 -3.119 0.000) 3.132 91.397 ( -0.078 0.263 0.000) 0.275 91.415 ( -0.226 1.792 0.000) 1.806 93.910 ( -0.711 -2.994 0.000) 3.077 ======================= Grid point 19 (13/84) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.239 ( 8.796 1.840 0.000) 8.987 3.268 ( 9.249 4.468 0.000) 10.272 4.769 ( -3.862 -4.553 0.000) 5.970 4.846 ( -7.260 3.396 0.000) 8.015 5.245 ( 8.878 4.120 0.000) 9.787 7.359 ( -5.571 -9.293 0.000) 10.835 13.702 ( -0.549 -1.828 0.000) 1.909 13.732 ( -0.443 1.047 0.000) 1.137 14.769 ( 2.268 -5.244 0.000) 5.714 41.526 ( 0.540 4.218 0.000) 4.253 41.550 ( 0.661 6.398 0.000) 6.432 42.441 ( 2.731 0.287 0.000) 2.746 48.881 ( -4.768 -2.331 0.000) 5.308 49.730 ( -1.687 -2.720 0.000) 3.201 90.799 ( 0.130 -3.243 0.000) 3.245 91.396 ( -0.016 0.307 0.000) 0.307 91.411 ( -0.124 1.548 0.000) 1.553 93.900 ( -0.251 -3.112 0.000) 3.122 ======================= Grid point 28 (14/84) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.725 ( 18.358 18.358 0.000) 25.963 1.739 ( 19.754 19.754 0.000) 27.937 2.876 ( 30.083 30.083 0.000) 42.544 5.609 ( -5.928 -5.928 0.000) 8.383 6.055 ( 3.229 3.229 0.000) 4.566 7.836 ( -14.879 -14.879 0.000) 21.042 13.813 ( -2.251 -2.251 0.000) 3.183 13.836 ( -1.489 -1.489 0.000) 2.106 14.245 ( 5.296 5.296 0.000) 7.490 41.412 ( 3.640 3.640 0.000) 5.148 41.515 ( 5.100 5.100 0.000) 7.212 41.861 ( 3.665 3.665 0.000) 5.182 49.873 ( -11.151 -11.151 0.000) 15.770 50.061 ( -6.254 -6.254 0.000) 8.845 90.763 ( -1.388 -1.388 0.000) 1.963 91.408 ( 0.041 0.041 0.000) 0.057 91.436 ( 1.185 1.185 0.000) 1.675 93.935 ( -2.059 -2.059 0.000) 2.912 ======================= Grid point 29 (15/84) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.131 ( 21.300 11.506 0.000) 24.209 2.171 ( 22.156 13.783 0.000) 26.093 3.526 ( 32.469 17.002 0.000) 36.651 5.462 ( -8.428 -3.970 0.000) 9.316 5.989 ( -9.305 13.777 0.000) 16.625 7.578 ( -10.476 -23.193 0.000) 25.450 13.764 ( -2.502 -2.670 0.000) 3.659 13.806 ( -1.321 -0.827 0.000) 1.558 14.361 ( 5.832 1.508 0.000) 6.024 41.494 ( 4.230 5.327 0.000) 6.802 41.593 ( 2.779 8.373 0.000) 8.822 41.987 ( 8.266 1.008 0.000) 8.328 49.595 ( -15.539 -8.835 0.000) 17.875 49.935 ( -6.181 -6.354 0.000) 8.864 90.736 ( -1.108 -2.750 0.000) 2.965 91.407 ( -0.121 0.157 0.000) 0.199 91.456 ( 0.675 1.862 0.000) 1.981 93.893 ( -2.002 -3.203 0.000) 3.777 ======================= Grid point 30 (16/84) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.581 ( 22.372 6.779 0.000) 23.377 2.624 ( 21.843 9.009 0.000) 23.628 4.150 ( 27.407 5.438 0.000) 27.941 5.277 ( -9.221 -0.860 0.000) 9.261 5.716 ( -16.144 15.966 0.000) 22.706 7.390 ( -8.493 -23.578 0.000) 25.061 13.714 ( -2.324 -2.950 0.000) 3.755 13.783 ( -0.915 0.128 0.000) 0.924 14.476 ( 5.261 -2.898 0.000) 6.006 41.575 ( 3.416 6.869 0.000) 7.672 41.643 ( 2.420 9.352 0.000) 9.660 42.172 ( 9.302 0.590 0.000) 9.320 49.268 ( -15.865 -7.225 0.000) 17.433 49.813 ( -5.555 -5.450 0.000) 7.782 90.719 ( -0.540 -3.867 0.000) 3.904 91.404 ( -0.126 0.199 0.000) 0.236 91.462 ( -0.095 2.040 0.000) 2.042 93.856 ( -1.589 -4.064 0.000) 4.364 ======================= Grid point 31 (17/84) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.010 ( 18.490 4.925 0.000) 19.134 3.051 ( 19.850 5.404 0.000) 20.573 4.564 ( 10.634 -6.681 0.000) 12.558 5.112 ( -7.147 3.376 0.000) 7.905 5.411 ( -10.055 14.750 0.000) 17.851 7.223 ( -7.776 -19.443 0.000) 20.940 13.673 ( -1.634 -3.136 0.000) 3.536 13.769 ( -0.525 1.137 0.000) 1.252 14.568 ( 3.667 -6.790 0.000) 7.717 41.627 ( 1.714 7.542 0.000) 7.734 41.694 ( 2.370 10.087 0.000) 10.361 42.346 ( 7.266 0.718 0.000) 7.302 48.977 ( -11.995 -6.051 0.000) 13.435 49.715 ( -3.903 -4.414 0.000) 5.892 90.713 ( -0.090 -4.593 0.000) 4.594 91.403 ( -0.021 0.248 0.000) 0.249 91.454 ( -0.556 1.775 0.000) 1.860 93.830 ( -0.978 -4.553 0.000) 4.657 ======================= Grid point 32 (18/84) ======================= q-point: ( 0.46 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.290 ( 7.817 3.031 0.000) 8.384 3.379 ( 9.996 5.721 0.000) 11.518 4.606 ( -2.012 -11.161 0.000) 11.341 4.934 ( -7.466 4.944 0.000) 8.955 5.397 ( 3.635 10.457 0.000) 11.071 7.097 ( -3.759 -15.726 0.000) 16.169 13.650 ( -0.586 -3.234 0.000) 3.287 13.762 ( -0.171 1.781 0.000) 1.789 14.620 ( 1.316 -9.060 0.000) 9.156 41.649 ( 0.519 7.606 0.000) 7.623 41.730 ( 0.958 10.743 0.000) 10.786 42.452 ( 2.772 0.788 0.000) 2.882 48.804 ( -4.500 -5.390 0.000) 7.022 49.660 ( -1.407 -3.774 0.000) 4.027 90.713 ( 0.031 -4.929 0.000) 4.929 91.403 ( 0.041 0.339 0.000) 0.341 91.444 ( -0.338 1.413 0.000) 1.453 93.817 ( -0.324 -4.747 0.000) 4.758 ======================= Grid point 42 (19/84) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.396 ( 14.525 14.525 0.000) 20.541 2.486 ( 16.646 16.646 0.000) 23.542 3.914 ( 19.847 19.847 0.000) 28.067 5.365 ( -5.264 -5.264 0.000) 7.445 6.174 ( 2.389 2.389 0.000) 3.379 7.118 ( -19.649 -19.649 0.000) 27.789 13.705 ( -2.949 -2.949 0.000) 4.170 13.792 ( -0.494 -0.494 0.000) 0.698 14.389 ( 1.212 1.212 0.000) 1.715 41.615 ( 6.180 6.180 0.000) 8.739 41.747 ( 6.059 6.059 0.000) 8.569 42.050 ( 5.547 5.547 0.000) 7.845 49.365 ( -13.268 -13.268 0.000) 18.763 49.810 ( -5.645 -5.645 0.000) 7.984 90.682 ( -2.425 -2.425 0.000) 3.430 91.408 ( -0.054 -0.054 0.000) 0.076 91.486 ( 0.948 0.948 0.000) 1.341 93.828 ( -3.057 -3.057 0.000) 4.324 ======================= Grid point 43 (20/84) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.727 ( 17.906 7.662 0.000) 19.477 2.833 ( 16.941 11.248 0.000) 20.335 4.278 ( 14.270 6.348 0.000) 15.618 5.262 ( -4.414 -0.430 0.000) 4.435 6.027 ( -15.424 13.803 0.000) 20.698 6.861 ( -5.887 -27.266 0.000) 27.894 13.648 ( -2.643 -3.404 0.000) 4.310 13.788 ( 0.106 0.369 0.000) 0.384 14.408 ( 0.595 -3.667 0.000) 3.715 41.732 ( 4.877 8.175 0.000) 9.519 41.839 ( 3.577 9.132 0.000) 9.807 42.204 ( 8.759 2.910 0.000) 9.230 49.079 ( -14.168 -11.089 0.000) 17.992 49.707 ( -4.453 -4.712 0.000) 6.483 90.641 ( -1.590 -3.668 0.000) 3.998 91.406 ( -0.099 -0.031 0.000) 0.104 91.492 ( -0.268 0.851 0.000) 0.892 93.773 ( -2.274 -3.887 0.000) 4.503 ======================= Grid point 44 (21/84) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.110 ( 18.410 3.992 0.000) 18.838 3.159 ( 15.057 5.681 0.000) 16.093 4.431 ( 0.115 -6.410 0.000) 6.411 5.181 ( -5.156 3.083 0.000) 6.007 5.713 ( -10.813 14.174 0.000) 17.828 6.793 ( -2.287 -21.536 0.000) 21.657 13.601 ( -1.824 -3.719 0.000) 4.143 13.794 ( 0.422 1.319 0.000) 1.385 14.415 ( 0.116 -7.989 0.000) 7.990 41.802 ( 2.069 9.291 0.000) 9.519 41.911 ( 3.383 10.507 0.000) 11.039 42.373 ( 7.205 2.209 0.000) 7.536 48.817 ( -10.868 -9.494 0.000) 14.431 49.631 ( -2.940 -3.597 0.000) 4.646 90.617 ( -0.749 -4.642 0.000) 4.702 91.405 ( 0.048 -0.013 0.000) 0.050 91.478 ( -0.962 0.504 0.000) 1.086 93.736 ( -1.300 -4.347 0.000) 4.537 ======================= Grid point 45 (22/84) ======================= q-point: ( 0.46 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.357 ( 6.051 3.388 0.000) 6.935 3.475 ( 11.890 3.112 0.000) 12.290 4.339 ( -5.943 -14.371 0.000) 15.552 5.034 ( -6.075 4.573 0.000) 7.604 5.642 ( 0.683 12.812 0.000) 12.830 6.754 ( -1.268 -16.893 0.000) 16.941 13.576 ( -0.650 -3.873 0.000) 3.928 13.802 ( 0.225 2.044 0.000) 2.056 14.415 ( -0.021 -10.636 0.000) 10.636 41.826 ( 0.535 9.493 0.000) 9.508 41.963 ( 1.399 11.404 0.000) 11.489 42.478 ( 2.753 2.025 0.000) 3.417 48.660 ( -4.093 -8.626 0.000) 9.547 49.590 ( -1.036 -2.874 0.000) 3.055 90.608 ( -0.192 -5.179 0.000) 5.183 91.408 ( 0.130 0.067 0.000) 0.146 91.461 ( -0.593 0.147 0.000) 0.610 93.719 ( -0.408 -4.521 0.000) 4.539 ======================= Grid point 56 (23/84) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.909 ( 10.656 10.656 0.000) 15.070 3.069 ( 11.573 11.573 0.000) 16.367 4.364 ( 0.915 0.915 0.000) 1.294 5.261 ( 0.005 0.005 0.000) 0.007 6.237 ( 0.675 0.675 0.000) 0.955 6.351 ( -15.301 -15.301 0.000) 21.639 13.580 ( -3.059 -3.059 0.000) 4.326 13.800 ( 0.849 0.849 0.000) 1.201 14.330 ( -3.926 -3.926 0.000) 5.552 41.892 ( 6.964 6.964 0.000) 9.849 41.990 ( 5.603 5.603 0.000) 7.925 42.304 ( 6.707 6.707 0.000) 9.485 48.834 ( -12.287 -12.287 0.000) 17.377 49.626 ( -3.273 -3.273 0.000) 4.628 90.575 ( -2.749 -2.749 0.000) 3.888 91.404 ( -0.134 -0.134 0.000) 0.189 91.495 ( -0.564 -0.564 0.000) 0.798 93.704 ( -2.801 -2.801 0.000) 3.961 ======================= Grid point 57 (24/84) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.172 ( 15.056 2.931 0.000) 15.339 3.287 ( 9.276 6.380 0.000) 11.259 4.287 ( -8.630 -8.360 0.000) 12.015 5.220 ( -4.899 0.276 0.000) 4.907 5.966 ( -9.256 10.095 0.000) 13.696 6.403 ( 3.883 -15.135 0.000) 15.625 13.527 ( -2.084 -3.406 0.000) 3.993 13.822 ( 1.169 1.359 0.000) 1.793 14.254 ( -3.342 -7.566 0.000) 8.271 41.992 ( 2.772 8.983 0.000) 9.401 42.091 ( 4.630 6.606 0.000) 8.067 42.448 ( 6.556 5.221 0.000) 8.381 48.604 ( -9.607 -10.790 0.000) 14.448 49.573 ( -1.934 -2.134 0.000) 2.880 90.530 ( -1.591 -3.777 0.000) 4.099 91.403 ( 0.033 -0.226 0.000) 0.228 91.474 ( -1.299 -0.850 0.000) 1.552 93.660 ( -1.530 -3.070 0.000) 3.430 ======================= Grid point 58 (25/84) ======================= q-point: ( 0.46 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.423 ( 3.802 2.991 0.000) 4.838 3.494 ( 14.005 -1.123 0.000) 14.050 4.045 ( -12.466 -14.057 0.000) 18.789 5.107 ( -4.016 2.303 0.000) 4.630 5.893 ( -0.314 11.330 0.000) 11.334 6.449 ( 0.896 -12.201 0.000) 12.233 13.498 ( -0.734 -3.586 0.000) 3.660 13.842 ( 0.634 1.844 0.000) 1.950 14.203 ( -1.417 -9.838 0.000) 9.940 42.022 ( 0.606 9.383 0.000) 9.403 42.162 ( 1.933 7.511 0.000) 7.755 42.545 ( 2.581 4.701 0.000) 5.363 48.465 ( -3.642 -9.963 0.000) 10.607 49.546 ( -0.646 -1.424 0.000) 1.564 90.509 ( -0.503 -4.393 0.000) 4.422 91.406 ( 0.200 -0.256 0.000) 0.325 91.450 ( -0.808 -1.058 0.000) 1.332 93.640 ( -0.464 -3.159 0.000) 3.193 ======================= Grid point 70 (26/84) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.263 ( 6.669 6.669 0.000) 9.432 3.404 ( 4.868 4.868 0.000) 6.884 4.070 ( -13.061 -13.061 0.000) 18.471 5.186 ( -3.111 -3.111 0.000) 4.400 6.091 ( 1.247 1.247 0.000) 1.764 6.236 ( -0.548 -0.548 0.000) 0.775 13.468 ( -2.331 -2.331 0.000) 3.297 13.849 ( 1.359 1.359 0.000) 1.921 14.116 ( -5.761 -5.761 0.000) 8.148 42.146 ( 5.158 5.158 0.000) 7.294 42.187 ( 3.904 3.904 0.000) 5.521 42.569 ( 5.867 5.867 0.000) 8.297 48.401 ( -8.571 -8.571 0.000) 12.121 49.541 ( -1.034 -1.034 0.000) 1.462 90.467 ( -2.396 -2.396 0.000) 3.388 91.398 ( -0.131 -0.131 0.000) 0.185 91.449 ( -1.421 -1.421 0.000) 2.010 93.612 ( -1.630 -1.630 0.000) 2.304 ======================= Grid point 71 (27/84) ======================= q-point: ( 0.46 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.451 ( 10.826 -2.004 0.000) 11.010 3.476 ( 2.293 1.954 0.000) 3.012 3.776 ( -14.347 -12.128 0.000) 18.786 5.129 ( -1.718 0.212 0.000) 1.731 6.088 ( -0.146 7.527 0.000) 7.528 6.271 ( 1.486 -5.438 0.000) 5.637 13.435 ( -0.819 -2.476 0.000) 2.608 13.874 ( 0.892 1.290 0.000) 1.568 14.028 ( -2.488 -6.959 0.000) 7.391 42.193 ( 0.720 6.995 0.000) 7.031 42.263 ( 2.328 2.801 0.000) 3.642 42.658 ( 2.395 5.628 0.000) 6.116 48.276 ( -3.269 -7.991 0.000) 8.634 49.528 ( -0.302 -0.490 0.000) 0.576 90.434 ( -0.811 -2.895 0.000) 3.006 91.399 ( 0.179 -0.336 0.000) 0.381 91.424 ( -0.889 -1.367 0.000) 1.631 93.591 ( -0.484 -1.653 0.000) 1.722 ======================= Grid point 84 (28/84) ======================= q-point: ( 0.46 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.447 ( 2.298 2.298 0.000) 3.250 3.502 ( 0.423 0.423 0.000) 0.598 3.564 ( -7.981 -7.981 0.000) 11.286 5.128 ( -0.145 -0.145 0.000) 0.206 6.188 ( 1.791 1.791 0.000) 2.533 6.212 ( -0.430 -0.430 0.000) 0.608 13.400 ( -0.872 -0.872 0.000) 1.233 13.894 ( 0.641 0.641 0.000) 0.907 13.928 ( -2.698 -2.698 0.000) 3.816 42.292 ( 1.864 1.864 0.000) 2.635 42.297 ( 1.393 1.393 0.000) 1.970 42.744 ( 2.350 2.350 0.000) 3.324 48.160 ( -3.060 -3.060 0.000) 4.328 49.523 ( -0.098 -0.098 0.000) 0.138 90.394 ( -1.004 -1.004 0.000) 1.420 91.394 ( -0.052 -0.052 0.000) 0.074 91.401 ( -0.707 -0.707 0.000) 1.000 93.570 ( -0.485 -0.485 0.000) 0.686 ======================= Grid point 183 (29/84) ======================= q-point: ( 0.08 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.087 ( 16.725 16.725 16.725) 28.969 1.087 ( 16.725 16.725 16.725) 28.969 1.843 ( 28.547 28.547 28.547) 49.445 5.896 ( 0.227 0.227 0.227) 0.392 5.896 ( 0.227 0.227 0.227) 0.392 8.181 ( -8.889 -8.889 -8.889) 15.396 13.810 ( -3.182 -3.182 -3.182) 5.511 14.005 ( 2.472 2.472 2.472) 4.281 14.005 ( 2.472 2.472 2.472) 4.281 41.362 ( 2.440 2.440 2.440) 4.226 41.362 ( 2.440 2.440 2.440) 4.226 41.757 ( 1.482 1.482 1.482) 2.567 50.207 ( -5.103 -5.103 -5.103) 8.839 50.207 ( -5.103 -5.103 -5.103) 8.839 90.791 ( -0.223 -0.223 -0.223) 0.387 91.405 ( 0.027 0.027 0.027) 0.047 91.405 ( 0.027 0.027 0.027) 0.047 93.985 ( -0.707 -0.707 -0.707) 1.225 ======================= Grid point 184 (30/84) ======================= q-point: ( 0.15 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.496 ( 22.876 10.670 10.670) 27.405 1.522 ( 23.898 10.492 10.492) 28.130 2.551 ( 38.616 17.613 17.613) 45.952 5.777 ( -7.683 2.157 2.157) 8.266 5.896 ( -4.386 4.127 4.127) 7.301 8.006 ( -8.131 -12.865 -12.865) 19.928 13.757 ( -2.080 -4.334 -4.334) 6.472 13.959 ( -2.815 3.879 3.879) 6.166 14.156 ( 8.113 0.824 0.824) 8.197 41.400 ( 2.317 3.281 3.281) 5.186 41.429 ( 2.872 3.749 3.749) 6.029 41.833 ( 5.904 0.291 0.291) 5.918 49.997 ( -13.086 -3.806 -3.806) 14.149 50.121 ( -5.301 -5.649 -5.649) 9.587 90.782 ( -0.589 -0.736 -0.736) 1.197 91.404 ( -0.094 0.083 0.083) 0.150 91.413 ( 0.598 0.047 0.047) 0.601 93.964 ( -1.300 -0.956 -0.956) 1.875 ======================= Grid point 185 (31/84) ======================= q-point: ( 0.23 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.987 ( 24.740 6.250 6.250) 26.271 2.029 ( 25.400 7.120 7.120) 27.323 3.352 ( 38.892 9.350 9.350) 41.078 5.585 ( -11.111 1.938 1.938) 11.444 5.737 ( -10.620 7.199 7.199) 14.711 7.838 ( -8.658 -14.137 -14.137) 21.786 13.723 ( -1.340 -4.330 -4.330) 6.269 13.895 ( -3.352 3.003 3.003) 5.410 14.330 ( 8.697 -0.212 -0.212) 8.702 41.453 ( 2.796 3.676 3.676) 5.903 41.483 ( 2.558 4.716 4.716) 7.143 41.985 ( 8.641 -0.011 -0.011) 8.642 49.689 ( -16.574 -3.386 -3.386) 17.252 49.999 ( -6.446 -4.911 -4.911) 9.476 90.770 ( -0.466 -1.600 -1.600) 2.310 91.402 ( -0.115 0.104 0.104) 0.187 91.425 ( 0.487 0.588 0.588) 0.964 93.935 ( -1.513 -1.546 -1.546) 2.658 ======================= Grid point 186 (32/84) ======================= q-point: ( 0.31 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.487 ( 23.899 3.539 3.539) 24.418 2.542 ( 24.492 5.289 5.289) 25.609 4.100 ( 33.562 2.866 2.866) 33.806 5.331 ( -13.544 1.658 1.658) 13.745 5.487 ( -13.175 7.937 7.937) 17.309 7.647 ( -10.140 -12.861 -12.861) 20.825 13.701 ( -0.826 -3.505 -3.505) 5.026 13.828 ( -3.120 2.071 2.071) 4.279 14.501 ( 7.834 -2.098 -2.098) 8.377 41.509 ( 2.635 4.105 4.105) 6.376 41.533 ( 2.327 5.073 5.073) 7.542 42.170 ( 9.135 0.154 0.154) 9.137 49.345 ( -16.606 -2.863 -2.863) 17.093 49.868 ( -6.124 -4.120 -4.120) 8.453 90.764 ( -0.116 -2.357 -2.357) 3.335 91.399 ( -0.109 0.126 0.126) 0.209 91.431 ( 0.086 1.040 1.040) 1.473 93.905 ( -1.342 -2.172 -2.172) 3.352 ======================= Grid point 187 (33/84) ======================= q-point: ( 0.38 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.939 ( 19.757 2.007 2.007) 19.960 3.007 ( 20.450 4.606 4.606) 21.463 4.658 ( 18.194 -3.661 -3.661) 18.916 5.050 ( -13.363 1.392 1.392) 13.507 5.255 ( -6.702 9.075 9.075) 14.479 7.434 ( -10.168 -10.586 -10.586) 18.097 13.688 ( -0.446 -2.482 -2.482) 3.538 13.773 ( -2.192 1.292 1.292) 2.853 14.639 ( 5.461 -3.978 -3.978) 7.840 41.556 ( 1.870 4.469 4.469) 6.592 41.575 ( 1.672 5.273 5.273) 7.642 42.340 ( 7.144 0.292 0.292) 7.156 49.041 ( -12.502 -2.375 -2.375) 12.945 49.759 ( -4.376 -3.457 -3.457) 6.561 90.765 ( 0.122 -2.813 -2.813) 3.980 91.397 ( -0.078 0.144 0.144) 0.219 91.430 ( -0.185 1.199 1.199) 1.705 93.882 ( -0.896 -2.635 -2.635) 3.833 ======================= Grid point 188 (34/84) ======================= q-point: ( 0.46 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.246 ( 8.758 1.310 1.310) 8.952 3.327 ( 9.268 4.761 4.761) 11.455 4.757 ( -2.850 -4.075 -4.075) 6.430 4.831 ( -6.601 1.242 1.242) 6.831 5.301 ( 5.944 5.609 5.609) 9.912 7.268 ( -4.954 -8.656 -8.656) 13.206 13.683 ( -0.140 -1.815 -1.815) 2.570 13.742 ( -0.787 0.848 0.848) 1.434 14.716 ( 1.959 -5.120 -5.120) 7.501 41.583 ( 0.675 4.679 4.679) 6.651 41.599 ( 0.610 5.384 5.384) 7.638 42.445 ( 2.740 0.336 0.336) 2.781 48.861 ( -4.686 -2.073 -2.073) 5.528 49.697 ( -1.586 -3.080 -3.080) 4.636 90.767 ( 0.089 -2.996 -2.996) 4.238 91.396 ( -0.028 0.154 0.154) 0.220 91.426 ( -0.121 1.187 1.187) 1.683 93.870 ( -0.311 -2.866 -2.866) 4.065 ======================= Grid point 197 (35/84) ======================= q-point: ( 0.15 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.800 ( 16.984 16.984 7.294) 25.102 1.803 ( 17.945 17.945 6.585) 26.219 3.026 ( 27.566 27.566 13.990) 41.419 5.713 ( -6.282 -6.282 8.797) 12.503 6.014 ( 3.219 3.219 -4.027) 6.077 7.712 ( -14.296 -14.296 -11.279) 23.151 13.685 ( -2.734 -2.734 -5.931) 7.080 13.983 ( -1.449 -1.449 7.857) 8.120 14.216 ( 4.984 4.984 -2.772) 7.574 41.464 ( 3.493 3.493 4.779) 6.873 41.533 ( 5.218 5.218 1.767) 7.588 41.870 ( 3.908 3.908 1.105) 5.636 49.852 ( -10.871 -10.871 -2.022) 15.507 49.991 ( -6.119 -6.119 -6.779) 10.993 90.758 ( -1.530 -1.530 -0.627) 2.253 91.408 ( 0.048 0.048 -0.027) 0.072 91.420 ( 0.839 0.839 -1.148) 1.651 93.934 ( -1.916 -1.916 -0.296) 2.725 ======================= Grid point 198 (36/84) ======================= q-point: ( 0.23 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.177 ( 20.037 11.625 4.666) 23.631 2.218 ( 21.766 11.613 4.474) 25.072 3.621 ( 29.688 16.466 8.978) 35.116 5.549 ( -9.518 -4.029 7.651) 12.860 5.966 ( -7.844 12.044 -1.996) 14.511 7.461 ( -10.192 -21.449 -11.061) 26.196 13.645 ( -1.202 -3.162 -6.120) 6.993 13.928 ( -3.501 0.044 6.324) 7.229 14.332 ( 5.845 0.552 -2.673) 6.451 41.542 ( 4.000 5.163 4.463) 7.910 41.620 ( 3.369 7.847 2.675) 8.949 41.997 ( 8.147 1.558 1.004) 8.355 49.575 ( -15.496 -8.140 -1.957) 17.613 49.872 ( -5.711 -6.790 -5.926) 10.670 90.725 ( -1.484 -2.635 -1.126) 3.227 91.406 ( -0.128 0.232 -0.064) 0.272 91.441 ( 0.978 0.978 -1.176) 1.815 93.890 ( -2.317 -2.753 -0.475) 3.630 ======================= Grid point 199 (37/84) ======================= q-point: ( 0.31 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.601 ( 21.122 7.217 2.643) 22.477 2.671 ( 22.292 7.388 3.906) 23.807 4.190 ( 24.787 5.841 3.799) 25.748 5.335 ( -11.200 -0.702 4.994) 12.283 5.729 ( -13.976 14.099 1.605) 19.917 7.283 ( -7.732 -21.920 -10.217) 25.390 13.632 ( -0.216 -3.159 -5.026) 5.940 13.854 ( -3.438 0.480 3.981) 5.282 14.443 ( 4.879 -3.415 -3.091) 6.710 41.620 ( 3.411 6.628 4.219) 8.565 41.680 ( 2.710 8.779 3.629) 9.879 42.180 ( 9.204 0.933 0.735) 9.280 49.250 ( -15.739 -6.625 -1.802) 17.172 49.760 ( -5.173 -5.976 -5.062) 9.386 90.701 ( -0.872 -3.621 -1.773) 4.125 91.404 ( -0.111 0.234 -0.024) 0.260 91.455 ( 0.317 1.148 -0.603) 1.335 93.845 ( -2.047 -3.604 -1.204) 4.316 ======================= Grid point 200 (38/84) ======================= q-point: ( 0.38 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.010 ( 18.136 4.744 1.149) 18.781 3.109 ( 20.025 4.936 4.289) 21.065 4.559 ( 9.408 -5.537 -0.648) 10.936 5.108 ( -10.925 3.787 0.292) 11.567 5.483 ( -7.242 12.730 6.360) 15.967 7.134 ( -6.816 -18.093 -8.469) 21.108 13.632 ( 0.044 -3.036 -3.177) 4.395 13.795 ( -2.272 0.866 1.726) 2.982 14.526 ( 3.178 -6.821 -4.041) 8.541 41.675 ( 1.997 7.195 4.565) 8.752 41.732 ( 2.264 9.547 3.760) 10.507 42.351 ( 7.198 0.873 0.556) 7.272 48.962 ( -11.867 -5.563 -1.541) 13.197 49.668 ( -3.649 -4.994 -4.430) 7.608 90.690 ( -0.285 -4.297 -2.244) 4.856 91.402 ( -0.044 0.263 -0.008) 0.267 91.455 ( -0.234 1.077 0.005) 1.102 93.810 ( -1.336 -4.240 -1.976) 4.865 ======================= Grid point 201 (39/84) ======================= q-point: ( 0.46 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.292 ( 8.013 3.034 0.768) 8.603 3.437 ( 9.997 5.366 4.724) 12.290 4.589 ( -2.561 -11.186 -2.262) 11.696 4.908 ( -6.762 5.284 -1.388) 8.693 5.466 ( 2.322 10.110 6.214) 12.092 7.024 ( -3.257 -14.611 -6.902) 16.484 13.632 ( -0.020 -3.084 -1.678) 3.511 13.764 ( -0.721 1.319 0.213) 1.518 14.570 ( 1.100 -8.853 -4.789) 10.125 41.702 ( 0.645 7.193 5.006) 8.787 41.766 ( 0.895 10.217 3.562) 10.857 42.456 ( 2.744 0.852 0.451) 2.908 48.791 ( -4.447 -4.964 -1.354) 6.801 49.617 ( -1.318 -4.386 -4.089) 6.139 90.687 ( -0.031 -4.621 -2.469) 5.239 91.402 ( 0.002 0.335 -0.050) 0.338 91.449 ( -0.197 0.894 0.390) 0.995 93.791 ( -0.455 -4.559 -2.441) 5.192 ======================= Grid point 211 (40/84) ======================= q-point: ( 0.23 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.437 ( 14.064 14.064 4.029) 20.294 2.507 ( 16.185 16.185 2.265) 23.001 3.988 ( 18.403 18.403 6.950) 26.938 5.444 ( -6.037 -6.037 7.262) 11.208 6.135 ( 2.499 2.499 -3.848) 5.224 7.033 ( -18.401 -18.401 -8.108) 27.257 13.597 ( -1.642 -1.642 -6.378) 6.788 13.902 ( -2.270 -2.270 6.474) 7.226 14.350 ( 1.034 1.034 -3.789) 4.061 41.658 ( 5.911 5.911 4.098) 9.310 41.769 ( 6.114 6.114 2.127) 8.905 42.066 ( 5.610 5.610 1.647) 8.103 49.355 ( -13.021 -13.021 -0.952) 18.440 49.744 ( -5.583 -5.583 -6.370) 10.145 90.671 ( -2.573 -2.573 -1.171) 3.823 91.408 ( -0.051 -0.051 -0.005) 0.072 91.462 ( 0.945 0.945 -1.988) 2.395 93.828 ( -3.196 -3.196 -0.213) 4.525 ======================= Grid point 212 (41/84) ======================= q-point: ( 0.31 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.757 ( 17.242 7.895 3.016) 19.202 2.854 ( 17.323 10.577 2.007) 20.396 4.319 ( 12.583 6.028 3.776) 14.454 5.316 ( -6.126 -0.883 5.127) 8.037 6.011 ( -13.377 12.737 -1.553) 18.536 6.792 ( -5.353 -25.216 -6.575) 26.604 13.575 ( -0.568 -2.386 -5.106) 5.664 13.849 ( -2.523 -0.826 4.075) 4.863 14.367 ( 0.564 -3.908 -3.896) 5.547 41.770 ( 4.767 7.835 3.691) 9.886 41.866 ( 3.808 8.721 2.578) 9.860 42.218 ( 8.481 3.114 1.307) 9.129 49.072 ( -14.085 -10.701 -0.703) 17.703 49.645 ( -4.232 -5.019 -6.011) 8.901 90.626 ( -1.766 -3.583 -1.463) 4.254 91.406 ( -0.096 -0.023 0.001) 0.099 91.474 ( 0.142 0.642 -1.617) 1.745 93.766 ( -2.771 -3.942 -0.848) 4.893 ======================= Grid point 213 (42/84) ======================= q-point: ( 0.38 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.116 ( 16.622 4.993 1.302) 17.405 3.201 ( 16.874 4.468 3.308) 17.766 4.443 ( -1.024 -5.981 0.910) 6.136 5.187 ( -7.603 3.559 0.861) 8.438 5.749 ( -8.464 12.725 3.254) 15.626 6.735 ( -1.696 -19.935 -5.511) 20.752 13.567 ( -0.323 -3.180 -2.902) 4.317 13.809 ( -1.344 0.540 1.054) 1.791 14.372 ( -0.027 -7.976 -4.073) 8.955 41.842 ( 2.249 8.826 3.808) 9.872 41.939 ( 3.286 10.039 2.684) 10.899 42.382 ( 6.997 2.284 0.803) 7.404 48.811 ( -10.808 -9.118 -0.588) 14.153 49.573 ( -2.772 -4.089 -5.592) 7.461 90.599 ( -0.856 -4.375 -1.700) 4.771 91.405 ( 0.029 0.001 -0.001) 0.029 91.469 ( -0.540 0.247 -0.868) 1.052 93.719 ( -1.777 -4.446 -1.801) 5.115 ======================= Grid point 214 (43/84) ======================= q-point: ( 0.46 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.361 ( 6.500 3.614 0.863) 7.487 3.523 ( 11.794 2.633 4.038) 12.741 4.329 ( -6.799 -13.730 -1.092) 15.360 5.024 ( -5.822 5.613 -0.498) 8.102 5.692 ( 0.402 11.515 4.523) 12.378 6.706 ( -0.940 -15.639 -4.518) 16.305 13.561 ( -0.197 -3.670 -1.346) 3.914 13.794 ( -0.278 1.489 -0.778) 1.703 14.370 ( -0.118 -10.402 -4.352) 11.277 41.869 ( 0.625 8.954 4.107) 9.870 41.988 ( 1.334 10.925 2.492) 11.285 42.484 ( 2.678 2.012 0.518) 3.390 48.655 ( -4.067 -8.283 -0.509) 9.241 49.534 ( -0.975 -3.448 -5.353) 6.442 90.589 ( -0.224 -4.811 -1.808) 5.144 91.407 ( 0.085 0.099 -0.064) 0.145 91.458 ( -0.391 -0.109 -0.293) 0.501 93.695 ( -0.597 -4.685 -2.451) 5.321 ======================= Grid point 225 (44/84) ======================= q-point: ( 0.31 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.940 ( 10.562 10.562 3.032) 15.241 3.086 ( 11.732 11.732 1.681) 16.676 4.393 ( 0.193 0.193 2.586) 2.600 5.299 ( -1.187 -1.187 3.719) 4.080 6.206 ( 0.930 0.930 -3.103) 3.370 6.328 ( -13.545 -13.545 -2.089) 19.269 13.534 ( -1.679 -1.679 -3.787) 4.470 13.829 ( -0.925 -0.925 2.164) 2.529 14.287 ( -3.905 -3.905 -4.094) 6.874 41.924 ( 6.717 6.717 3.093) 9.989 42.012 ( 5.571 5.571 2.164) 8.171 42.317 ( 6.474 6.474 1.267) 9.243 48.832 ( -12.153 -12.153 -0.195) 17.189 49.560 ( -3.326 -3.326 -6.358) 7.909 90.561 ( -2.689 -2.689 -1.298) 4.018 91.404 ( -0.136 -0.136 -0.003) 0.193 91.478 ( -0.294 -0.294 -1.531) 1.586 93.691 ( -3.280 -3.280 -1.418) 4.850 ======================= Grid point 226 (45/84) ======================= q-point: ( 0.38 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.196 ( 14.381 3.433 2.465) 14.989 3.312 ( 10.006 6.161 2.331) 11.980 4.301 ( -9.248 -8.412 1.209) 12.560 5.235 ( -5.599 0.690 1.603) 5.865 5.980 ( -7.876 9.559 1.321) 12.456 6.375 ( 3.975 -14.057 -2.696) 14.855 13.505 ( -1.175 -2.819 -2.001) 3.652 13.819 ( -0.057 0.483 -0.367) 0.609 14.212 ( -3.281 -7.477 -3.981) 9.084 42.022 ( 2.834 8.547 2.925) 9.468 42.112 ( 4.489 6.461 2.039) 8.128 42.455 ( 6.265 5.003 0.680) 8.046 48.604 ( -9.564 -10.643 -0.047) 14.309 49.507 ( -1.912 -2.390 -6.359) 7.057 90.518 ( -1.519 -3.487 -1.127) 3.967 91.403 ( 0.028 -0.232 -0.005) 0.234 91.464 ( -0.953 -0.714 -0.942) 1.518 93.636 ( -2.044 -3.547 -2.428) 4.760 ======================= Grid point 227 (46/84) ======================= q-point: ( 0.46 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.432 ( 4.937 3.052 1.238) 5.935 3.536 ( 13.043 -1.073 3.563) 13.563 4.050 ( -12.840 -13.316 0.443) 18.504 5.120 ( -3.811 3.514 1.468) 5.387 5.916 ( -0.395 10.146 2.173) 10.384 6.424 ( 1.052 -11.316 -2.361) 11.607 13.488 ( -0.465 -3.395 -0.959) 3.558 13.823 ( 0.263 1.339 -1.826) 2.279 14.162 ( -1.407 -9.628 -3.915) 10.488 42.055 ( 0.659 8.872 3.076) 9.414 42.181 ( 1.855 7.322 1.790) 7.762 42.548 ( 2.470 4.445 0.271) 5.092 48.465 ( -3.630 -9.826 -0.003) 10.475 49.481 ( -0.632 -1.779 -6.309) 6.586 90.498 ( -0.467 -3.960 -0.992) 4.109 91.405 ( 0.174 -0.244 -0.035) 0.302 91.445 ( -0.641 -1.020 -0.453) 1.287 93.608 ( -0.676 -3.648 -3.159) 4.873 ======================= Grid point 239 (47/84) ======================= q-point: ( 0.38 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.293 ( 6.681 6.681 2.900) 9.884 3.431 ( 5.070 5.070 2.485) 7.588 4.084 ( -12.968 -12.968 1.211) 18.380 5.211 ( -2.458 -2.458 2.618) 4.351 6.104 ( 0.990 0.990 1.196) 1.841 6.216 ( -0.249 -0.249 -1.937) 1.968 13.456 ( -1.952 -1.952 -1.113) 2.977 13.831 ( 0.719 0.719 -1.811) 2.077 14.076 ( -5.639 -5.639 -3.766) 8.819 42.170 ( 4.978 4.978 2.259) 7.394 42.207 ( 3.833 3.833 1.937) 5.756 42.570 ( 5.551 5.551 0.086) 7.851 48.402 ( -8.536 -8.536 0.118) 12.073 49.472 ( -1.140 -1.140 -6.705) 6.896 90.460 ( -2.133 -2.133 -0.541) 3.065 91.398 ( -0.136 -0.136 -0.019) 0.193 91.443 ( -1.203 -1.203 -0.575) 1.795 93.578 ( -2.140 -2.140 -3.458) 4.596 ======================= Grid point 240 (48/84) ======================= q-point: ( 0.46 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.468 ( 7.948 -0.085 1.990) 8.194 3.515 ( 5.046 0.384 3.409) 6.101 3.795 ( -14.030 -11.503 1.816) 18.234 5.166 ( -1.417 1.184 3.543) 3.995 6.092 ( -0.406 6.818 0.361) 6.840 6.258 ( 1.638 -5.144 -1.241) 5.539 13.428 ( -0.699 -2.345 -0.640) 2.529 13.846 ( 0.653 0.940 -2.676) 2.910 13.991 ( -2.418 -6.811 -3.562) 8.058 42.216 ( 0.743 6.635 2.214) 7.034 42.281 ( 2.227 2.821 1.667) 3.962 42.654 ( 2.268 5.294 -0.372) 5.772 48.278 ( -3.264 -7.966 0.149) 8.610 49.457 ( -0.331 -0.665 -6.829) 6.870 90.431 ( -0.701 -2.511 -0.140) 2.611 91.399 ( 0.169 -0.338 -0.032) 0.379 91.421 ( -0.789 -1.245 -0.264) 1.498 93.549 ( -0.695 -2.154 -4.203) 4.773 ======================= Grid point 253 (49/84) ======================= q-point: ( 0.46 0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.478 ( 2.309 2.309 2.947) 4.399 3.532 ( 0.199 0.199 2.826) 2.840 3.596 ( -7.315 -7.315 3.000) 10.771 5.178 ( 0.211 0.211 4.819) 4.828 6.183 ( 1.459 1.459 -0.521) 2.128 6.201 ( -0.292 -0.292 -0.999) 1.081 13.396 ( -0.826 -0.826 -0.466) 1.258 13.861 ( 0.504 0.504 -3.157) 3.237 13.894 ( -2.633 -2.633 -3.353) 5.011 42.310 ( 1.790 1.790 1.743) 3.073 42.315 ( 1.357 1.357 1.705) 2.567 42.735 ( 2.216 2.216 -0.855) 3.249 48.162 ( -3.060 -3.060 0.166) 4.331 49.450 ( -0.151 -0.151 -7.048) 7.051 90.397 ( -0.846 -0.846 0.432) 1.273 91.394 ( -0.055 -0.055 -0.037) 0.086 91.400 ( -0.654 -0.654 -0.087) 0.929 93.520 ( -0.691 -0.691 -4.940) 5.035 ======================= Grid point 366 (50/84) ======================= q-point: ( 0.15 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.013 ( 13.532 13.532 13.532) 23.438 2.013 ( 13.532 13.532 13.532) 23.438 3.402 ( 21.721 21.721 21.721) 37.623 5.891 ( -0.521 -0.521 -0.521) 0.903 5.891 ( -0.521 -0.521 -0.521) 0.903 7.431 ( -14.808 -14.808 -14.808) 25.648 13.587 ( -3.588 -3.588 -3.588) 6.214 14.138 ( 1.157 1.157 1.157) 2.004 14.138 ( 1.157 1.157 1.157) 2.004 41.584 ( 4.744 4.744 4.744) 8.217 41.584 ( 4.744 4.744 4.744) 8.217 41.917 ( 3.820 3.820 3.820) 6.616 49.794 ( -7.929 -7.929 -7.929) 13.733 49.794 ( -7.929 -7.929 -7.929) 13.733 90.732 ( -1.851 -1.851 -1.851) 3.205 91.407 ( 0.029 0.029 0.029) 0.049 91.407 ( 0.029 0.029 0.029) 0.049 93.915 ( -1.727 -1.727 -1.727) 2.991 ======================= Grid point 367 (51/84) ======================= q-point: ( 0.23 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.327 ( 17.199 9.924 9.924) 22.198 2.352 ( 18.971 8.704 8.704) 22.614 3.868 ( 23.023 14.436 14.436) 30.770 5.692 ( -11.476 3.176 3.176) 12.324 5.941 ( -2.597 1.435 1.435) 3.296 7.161 ( -10.857 -17.311 -17.311) 26.780 13.540 ( -1.084 -4.076 -4.076) 5.866 14.029 ( -5.669 2.951 2.951) 7.040 14.267 ( 5.478 -3.011 -3.011) 6.938 41.656 ( 3.798 6.015 6.015) 9.316 41.703 ( 4.998 5.496 5.496) 9.241 42.033 ( 7.447 2.734 2.734) 8.391 49.507 ( -15.417 -5.238 -5.238) 17.104 49.711 ( -4.373 -8.990 -8.990) 13.445 90.689 ( -2.181 -2.410 -2.410) 4.047 91.406 ( -0.060 0.094 0.094) 0.146 91.422 ( 1.076 -0.531 -0.531) 1.312 93.866 ( -2.910 -2.018 -2.018) 4.076 ======================= Grid point 368 (52/84) ======================= q-point: ( 0.31 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.698 ( 18.758 6.684 6.684) 21.005 2.767 ( 21.316 5.481 5.481) 22.682 4.296 ( 17.670 6.175 6.175) 19.710 5.431 ( -13.869 3.219 3.219) 14.597 5.804 ( -9.337 6.250 6.250) 12.858 6.995 ( -5.946 -17.409 -17.409) 25.328 13.538 ( 0.777 -3.962 -3.962) 5.656 13.915 ( -5.294 1.729 1.729) 5.831 14.359 ( 3.514 -4.880 -4.880) 7.744 41.733 ( 3.593 6.512 6.512) 9.885 41.788 ( 3.505 6.792 6.792) 10.225 42.204 ( 8.778 1.770 1.770) 9.128 49.188 ( -15.346 -4.604 -4.604) 16.670 49.623 ( -4.152 -7.808 -7.808) 11.796 90.650 ( -1.506 -3.060 -3.060) 4.582 91.405 ( -0.058 0.123 0.123) 0.183 91.442 ( 0.821 -0.476 -0.476) 1.062 93.804 ( -2.999 -2.845 -2.845) 5.018 ======================= Grid point 369 (53/84) ======================= q-point: ( 0.38 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.067 ( 16.661 4.283 4.283) 17.728 3.198 ( 20.273 4.085 4.085) 21.080 4.527 ( 3.827 -2.598 -2.598) 5.306 5.145 ( -13.432 3.415 3.415) 14.273 5.644 ( -4.539 8.950 8.950) 13.447 6.895 ( -4.113 -14.369 -14.369) 20.733 13.563 ( 1.379 -3.352 -3.352) 4.936 13.821 ( -3.740 0.724 0.724) 3.878 14.412 ( 1.750 -6.915 -6.915) 9.935 41.797 ( 2.558 6.925 6.925) 10.123 41.847 ( 2.262 7.441 7.441) 10.763 42.369 ( 6.947 1.252 1.252) 7.169 48.908 ( -11.491 -3.998 -3.998) 12.807 49.548 ( -2.965 -6.819 -6.819) 10.090 90.628 ( -0.666 -3.549 -3.549) 5.063 91.404 ( -0.042 0.146 0.146) 0.211 91.453 ( 0.221 -0.195 -0.195) 0.354 93.750 ( -2.129 -3.790 -3.790) 5.767 ======================= Grid point 370 (54/84) ======================= q-point: ( 0.46 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.329 ( 7.588 2.836 2.836) 8.582 3.540 ( 10.907 4.777 4.777) 12.829 4.485 ( -4.562 -8.062 -8.062) 12.280 4.928 ( -6.465 3.755 3.755) 8.366 5.624 ( 0.887 8.744 8.744) 12.397 6.831 ( -1.886 -11.566 -11.566) 16.464 13.585 ( 0.655 -2.758 -2.758) 3.955 13.768 ( -1.348 0.155 0.155) 1.366 14.433 ( 0.490 -8.303 -8.303) 11.752 41.833 ( 0.925 7.159 7.159) 10.167 41.879 ( 0.801 7.711 7.711) 10.934 42.471 ( 2.650 0.994 0.994) 3.000 48.742 ( -4.293 -3.618 -3.618) 6.679 49.506 ( -1.074 -6.258 -6.258) 8.915 90.621 ( -0.151 -3.789 -3.789) 5.361 91.403 ( -0.015 0.160 0.160) 0.226 91.454 ( -0.017 0.004 0.004) 0.018 93.720 ( -0.755 -4.391 -4.391) 6.256 ======================= Grid point 380 (55/84) ======================= q-point: ( 0.23 0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.559 ( 12.758 12.758 7.954) 19.718 2.589 ( 14.404 14.404 5.986) 21.232 4.173 ( 14.544 14.544 10.510) 23.098 5.632 ( -7.108 -7.108 10.365) 14.438 6.018 ( 2.845 2.845 -7.545) 8.550 6.810 ( -15.309 -15.309 -12.936) 25.220 13.483 ( -1.493 -1.493 -4.525) 4.994 14.019 ( -3.721 -3.721 4.815) 7.132 14.242 ( 0.529 0.529 -6.575) 6.617 41.772 ( 5.380 5.380 6.752) 10.172 41.831 ( 6.263 6.263 3.769) 9.626 42.117 ( 5.614 5.614 3.310) 8.601 49.328 ( -12.338 -12.338 -1.695) 17.530 49.559 ( -5.415 -5.415 -11.546) 13.855 90.634 ( -2.752 -2.752 -2.363) 4.553 91.408 ( -0.041 -0.041 -0.010) 0.059 91.423 ( 0.643 0.643 -1.497) 1.751 93.808 ( -3.534 -3.534 -1.959) 5.368 ======================= Grid point 381 (56/84) ======================= q-point: ( 0.31 0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.852 ( 15.727 7.886 6.381) 18.715 2.913 ( 17.058 9.475 3.899) 19.898 4.415 ( 7.874 4.658 4.976) 10.414 5.453 ( -10.077 -0.719 7.590) 12.636 5.969 ( -7.211 8.916 -2.359) 11.707 6.609 ( -4.147 -19.401 -10.833) 22.604 13.476 ( 0.658 -2.105 -4.302) 4.834 13.919 ( -5.311 -1.414 2.384) 5.991 14.257 ( 0.480 -4.765 -6.584) 8.142 41.874 ( 4.485 7.097 6.198) 10.436 41.940 ( 4.493 7.522 4.596) 9.895 42.257 ( 7.666 3.564 2.545) 8.829 49.048 ( -14.035 -9.216 -1.677) 16.874 49.472 ( -3.439 -6.283 -10.477) 12.691 90.584 ( -1.999 -3.198 -2.456) 4.501 91.406 ( -0.061 -0.037 0.037) 0.080 91.438 ( 0.698 0.101 -1.590) 1.740 93.730 ( -3.867 -4.248 -2.815) 6.397 ======================= Grid point 382 (57/84) ======================= q-point: ( 0.38 0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.173 ( 14.680 5.621 4.272) 16.289 3.274 ( 18.042 3.679 3.533) 18.749 4.452 ( -4.460 -4.874 -0.418) 6.620 5.231 ( -11.219 4.356 3.712) 12.594 5.833 ( -4.018 9.258 4.661) 11.117 6.581 ( -0.091 -15.554 -9.190) 18.067 13.500 ( 1.444 -2.701 -3.369) 4.553 13.823 ( -3.809 -0.566 0.081) 3.852 14.256 ( -0.477 -7.984 -7.015) 10.639 41.948 ( 2.700 7.752 6.331) 10.367 42.018 ( 3.095 8.599 4.948) 10.393 42.406 ( 6.392 2.437 1.574) 7.019 48.789 ( -10.716 -7.721 -1.705) 13.317 49.414 ( -2.226 -5.812 -9.493) 11.351 90.554 ( -0.974 -3.522 -2.508) 4.432 91.406 ( 0.005 -0.011 0.064) 0.065 91.448 ( 0.190 -0.288 -1.107) 1.159 93.660 ( -2.875 -4.951 -4.080) 7.030 ======================= Grid point 383 (58/84) ======================= q-point: ( 0.46 0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.401 ( 6.414 3.945 2.974) 8.096 3.611 ( 12.581 1.946 4.107) 13.376 4.284 ( -8.869 -11.003 -3.624) 14.589 5.043 ( -5.672 6.775 2.915) 9.304 5.806 ( 0.162 8.787 6.189) 10.749 6.580 ( -0.067 -12.282 -7.519) 14.401 13.524 ( 0.661 -3.175 -2.261) 3.954 13.770 ( -1.267 0.038 -1.471) 1.942 14.245 ( -0.398 -9.784 -7.578) 12.382 41.984 ( 0.872 7.689 6.804) 10.304 42.062 ( 1.165 9.426 4.702) 10.598 42.499 ( 2.463 1.940 1.032) 3.301 48.635 ( -4.017 -7.020 -1.638) 8.252 49.383 ( -0.786 -5.355 -8.990) 10.493 90.542 ( -0.252 -3.687 -2.500) 4.462 91.406 ( 0.022 0.079 0.019) 0.084 91.448 ( -0.036 -0.546 -0.615) 0.824 93.619 ( -1.044 -5.395 -4.980) 7.416 ======================= Grid point 394 (59/84) ======================= q-point: ( 0.31 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.032 ( 10.218 10.218 5.927) 15.619 3.138 ( 11.825 11.825 3.405) 17.066 4.449 ( -1.988 -1.988 2.320) 3.645 5.410 ( -3.595 -3.595 7.101) 8.734 6.112 ( 1.706 1.706 -5.996) 6.463 6.275 ( -8.996 -8.996 -2.804) 13.028 13.452 ( -0.365 -0.365 -3.912) 3.946 13.866 ( -3.340 -3.340 1.132) 4.857 14.170 ( -3.858 -3.858 -7.150) 8.994 42.012 ( 6.065 6.065 5.356) 10.113 42.074 ( 5.478 5.478 3.820) 8.637 42.354 ( 5.810 5.810 2.328) 8.540 48.826 ( -11.781 -11.781 -0.350) 16.665 49.375 ( -3.472 -3.472 -11.518) 12.521 90.527 ( -2.318 -2.318 -1.840) 3.759 91.404 ( -0.142 -0.142 -0.005) 0.201 91.442 ( 0.131 0.131 -1.700) 1.710 93.639 ( -4.493 -4.493 -3.856) 7.432 ======================= Grid point 395 (60/84) ======================= q-point: ( 0.38 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.273 ( 12.973 4.286 4.994) 14.547 3.374 ( 11.071 6.185 3.573) 13.176 4.320 ( -10.527 -8.346 0.186) 13.436 5.298 ( -6.953 1.756 4.878) 8.673 6.010 ( -4.368 7.890 1.230) 9.102 6.301 ( 3.992 -11.013 -4.211) 12.448 13.454 ( 0.389 -1.822 -2.786) 3.351 13.802 ( -2.517 -1.295 -1.359) 3.140 14.098 ( -3.117 -7.272 -6.943) 10.527 42.105 ( 2.983 7.416 5.036) 9.448 42.171 ( 4.128 6.010 3.643) 8.151 42.475 ( 5.454 4.382 1.272) 7.111 48.602 ( -9.506 -10.106 -0.197) 13.876 49.322 ( -1.785 -3.227 -11.403) 11.985 90.492 ( -1.171 -2.521 -1.223) 3.036 91.403 ( 0.028 -0.271 0.010) 0.272 91.441 ( -0.293 -0.440 -1.209) 1.319 93.557 ( -3.338 -4.910 -5.434) 8.049 ======================= Grid point 396 (61/84) ======================= q-point: ( 0.46 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.481 ( 5.177 3.627 3.537) 7.243 3.618 ( 12.798 -0.924 4.126) 13.479 4.056 ( -13.209 -10.993 -0.027) 17.186 5.177 ( -3.639 5.919 4.415) 8.232 5.972 ( -0.341 7.375 3.041) 7.985 6.358 ( 1.413 -8.988 -3.964) 9.924 13.461 ( 0.172 -2.893 -1.655) 3.338 13.770 ( -0.656 -0.028 -3.229) 3.295 14.050 ( -1.388 -9.069 -6.850) 11.450 42.142 ( 0.804 7.537 5.279) 9.237 42.233 ( 1.642 6.737 3.234) 7.651 42.556 ( 2.162 3.726 0.539) 4.341 48.464 ( -3.619 -9.286 -0.214) 9.969 49.299 ( -0.568 -2.922 -11.214) 11.603 90.477 ( -0.317 -2.619 -0.803) 2.758 91.405 ( 0.123 -0.245 -0.015) 0.275 91.433 ( -0.300 -0.892 -0.698) 1.172 93.509 ( -1.218 -5.126 -6.587) 8.435 ======================= Grid point 408 (62/84) ======================= q-point: ( 0.38 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.379 ( 6.654 6.654 5.409) 10.854 3.500 ( 5.607 5.607 4.135) 8.943 4.108 ( -12.221 -12.221 0.944) 17.309 5.300 ( -1.214 -1.214 6.129) 6.366 6.135 ( 0.377 0.377 1.737) 1.817 6.159 ( 0.635 0.635 -3.676) 3.784 13.425 ( -1.071 -1.071 -1.824) 2.371 13.778 ( -0.890 -0.890 -3.295) 3.527 13.968 ( -5.308 -5.308 -6.606) 10.000 42.234 ( 4.490 4.490 3.939) 7.473 42.263 ( 3.633 3.633 3.401) 6.161 42.573 ( 4.672 4.672 0.202) 6.610 48.406 ( -8.440 -8.440 0.208) 11.937 49.277 ( -1.433 -1.433 -12.122) 12.291 90.453 ( -1.282 -1.282 0.094) 1.815 91.398 ( -0.150 -0.150 -0.032) 0.215 91.428 ( -0.731 -0.731 -0.778) 1.293 93.469 ( -3.547 -3.547 -7.301) 8.858 ======================= Grid point 409 (63/84) ======================= q-point: ( 0.46 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.535 ( 6.250 1.426 4.487) 7.825 3.602 ( 6.132 0.065 4.820) 7.799 3.844 ( -12.722 -9.623 2.779) 16.192 5.273 ( -0.916 3.378 6.869) 7.709 6.099 ( -0.772 4.972 0.277) 5.039 6.223 ( 1.859 -4.345 -2.088) 5.167 13.410 ( -0.384 -1.991 -1.124) 2.318 13.770 ( 0.005 -0.025 -4.700) 4.700 13.889 ( -2.228 -6.411 -6.254) 9.230 42.280 ( 0.802 5.667 3.853) 6.899 42.328 ( 1.951 2.853 2.936) 4.535 42.644 ( 1.914 4.362 -0.616) 4.803 48.282 ( -3.259 -7.867 0.241) 8.519 49.259 ( -0.402 -1.179 -12.318) 12.381 90.437 ( -0.350 -1.326 0.974) 1.682 91.398 ( 0.152 -0.353 -0.046) 0.387 91.414 ( -0.570 -0.946 -0.392) 1.172 93.418 ( -1.280 -3.612 -8.634) 9.446 ======================= Grid point 422 (64/84) ======================= q-point: ( 0.46 0.46 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.563 ( 2.318 2.318 5.330) 6.258 3.613 ( -0.061 -0.061 4.938) 4.939 3.679 ( -5.703 -5.703 4.979) 9.478 5.317 ( 1.041 1.041 8.555) 8.681 6.168 ( 0.536 0.536 -0.986) 1.244 6.172 ( 0.110 0.110 -1.866) 1.872 13.382 ( -0.702 -0.702 -0.824) 1.290 13.770 ( 0.125 0.125 -5.550) 5.553 13.797 ( -2.453 -2.453 -5.895) 6.840 42.360 ( 1.587 1.587 3.046) 3.783 42.363 ( 1.258 1.258 2.982) 3.472 42.711 ( 1.843 1.843 -1.484) 2.999 48.166 ( -3.060 -3.060 0.293) 4.337 49.245 ( -0.296 -0.296 -12.725) 12.732 90.421 ( -0.360 -0.360 2.169) 2.228 91.393 ( -0.062 -0.062 -0.062) 0.108 91.398 ( -0.527 -0.527 -0.134) 0.758 93.367 ( -1.289 -1.289 -10.057) 10.221 ======================= Grid point 549 (65/84) ======================= q-point: ( 0.23 0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.758 ( 11.004 11.004 11.004) 19.060 2.758 ( 11.004 11.004 11.004) 19.060 4.380 ( 8.795 8.795 8.795) 15.233 5.831 ( -1.268 -1.268 -1.268) 2.197 5.831 ( -1.268 -1.268 -1.268) 2.197 6.545 ( -11.899 -11.899 -11.899) 20.610 13.418 ( -1.800 -1.800 -1.800) 3.118 14.093 ( -2.718 -2.718 -2.718) 4.708 14.093 ( -2.718 -2.718 -2.718) 4.708 41.917 ( 5.826 5.826 5.826) 10.092 41.917 ( 5.826 5.826 5.826) 10.092 42.202 ( 5.084 5.084 5.084) 8.805 49.289 ( -8.266 -8.266 -8.266) 14.317 49.289 ( -8.266 -8.266 -8.266) 14.317 90.581 ( -2.665 -2.665 -2.665) 4.616 91.408 ( -0.022 -0.022 -0.022) 0.039 91.408 ( -0.022 -0.022 -0.022) 0.039 93.745 ( -4.125 -4.125 -4.125) 7.145 ======================= Grid point 550 (66/84) ======================= q-point: ( 0.31 0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.014 ( 13.411 8.526 8.526) 18.034 3.018 ( 14.703 7.311 7.311) 17.974 4.491 ( 1.198 1.753 1.753) 2.754 5.589 ( -12.694 4.426 4.426) 14.154 5.932 ( 1.400 -0.553 -0.553) 1.604 6.381 ( -3.238 -10.520 -10.520) 15.225 13.408 ( 0.729 -2.241 -2.241) 3.252 13.936 ( -7.254 -0.934 -0.934) 7.373 14.115 ( -0.016 -6.761 -6.761) 9.562 42.009 ( 4.292 6.666 6.666) 10.359 42.047 ( 5.399 5.672 5.672) 9.669 42.321 ( 6.368 3.774 3.774) 8.308 48.990 ( -14.303 -4.847 -4.847) 15.861 49.247 ( -1.958 -10.334 -10.334) 14.745 90.533 ( -1.868 -2.371 -2.371) 3.838 91.407 ( -0.013 -0.012 -0.012) 0.021 91.416 ( 0.624 -0.569 -0.569) 1.019 93.649 ( -5.032 -5.095 -5.095) 8.788 ======================= Grid point 551 (67/84) ======================= q-point: ( 0.38 0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.284 ( 12.352 6.198 6.198) 15.146 3.345 ( 16.928 3.744 3.744) 17.737 4.411 ( -8.751 -3.788 -3.788) 10.261 5.332 ( -11.780 5.700 5.700) 14.274 5.928 ( -0.445 4.522 4.522) 6.410 6.384 ( 1.890 -9.460 -9.460) 13.511 13.439 ( 1.966 -2.528 -2.528) 4.080 13.808 ( -5.122 -1.548 -1.548) 5.570 14.099 ( -1.348 -8.088 -8.088) 11.517 42.085 ( 3.047 6.825 6.825) 10.122 42.134 ( 3.206 6.246 6.246) 9.397 42.446 ( 5.437 2.422 2.422) 6.426 48.730 ( -10.627 -4.523 -4.523) 12.403 49.212 ( -1.399 -9.471 -9.471) 13.467 90.506 ( -0.818 -2.019 -2.019) 2.970 91.407 ( -0.010 0.001 0.001) 0.010 91.428 ( 0.474 -0.776 -0.776) 1.195 93.553 ( -4.036 -6.242 -6.242) 9.707 ======================= Grid point 552 (68/84) ======================= q-point: ( 0.46 0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.478 ( 5.559 4.412 4.412) 8.356 3.675 ( 13.464 1.985 1.985) 13.754 4.181 ( -11.293 -6.197 -6.197) 14.295 5.146 ( -5.340 6.912 6.912) 11.138 5.929 ( 0.264 5.675 5.675) 8.029 6.417 ( 0.975 -7.978 -7.978) 11.325 13.474 ( 1.083 -2.557 -2.557) 3.774 13.735 ( -1.847 -1.892 -1.892) 3.252 14.073 ( -0.838 -8.968 -8.968) 12.710 42.128 ( 1.101 6.911 6.911) 9.835 42.178 ( 1.073 6.511 6.511) 9.270 42.526 ( 2.127 1.668 1.668) 3.177 48.577 ( -3.950 -4.305 -4.305) 7.258 49.192 ( -0.507 -8.982 -8.982) 12.712 90.497 ( -0.178 -1.771 -1.771) 2.511 91.407 ( -0.004 0.009 0.009) 0.013 91.434 ( 0.139 -0.779 -0.779) 1.111 93.495 ( -1.530 -7.045 -7.045) 10.080 ======================= Grid point 563 (69/84) ======================= q-point: ( 0.31 0.31 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.178 ( 9.486 9.486 8.343) 15.798 3.228 ( 11.097 11.097 5.499) 16.629 4.462 ( -4.885 -4.885 -1.532) 7.076 5.582 ( -5.040 -5.040 9.469) 11.852 5.965 ( 3.014 3.014 -8.332) 9.360 6.226 ( -3.785 -3.785 -1.868) 5.669 13.386 ( -0.041 -0.041 -2.425) 2.425 13.870 ( -5.242 -5.242 -0.767) 7.453 14.007 ( -3.813 -3.813 -8.499) 10.066 42.133 ( 5.250 5.250 6.215) 9.682 42.162 ( 5.334 5.334 4.585) 8.827 42.410 ( 4.786 4.786 3.093) 7.441 48.818 ( -11.254 -11.254 -0.430) 15.921 49.106 ( -3.666 -3.666 -14.385) 15.290 90.494 ( -1.364 -1.364 -1.193) 2.268 91.404 ( -0.150 -0.150 -0.005) 0.212 91.415 ( 0.206 0.206 -0.933) 0.977 93.531 ( -6.115 -6.115 -6.605) 10.881 ======================= Grid point 564 (70/84) ======================= q-point: ( 0.38 0.31 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.396 ( 11.288 4.793 6.975) 14.108 3.454 ( 10.912 6.934 4.237) 13.606 4.296 ( -11.000 -7.466 -2.670) 13.560 5.433 ( -8.143 3.407 7.983) 11.902 6.012 ( 1.398 3.572 -1.546) 4.136 6.225 ( 2.417 -5.506 -2.649) 6.571 13.400 ( 1.237 -1.239 -2.334) 2.918 13.761 ( -4.646 -2.886 -2.631) 6.069 13.941 ( -2.913 -7.114 -8.177) 11.223 42.218 ( 3.098 6.066 5.770) 8.927 42.256 ( 3.730 5.223 4.474) 7.823 42.506 ( 4.287 3.417 1.756) 5.756 48.593 ( -9.705 -8.651 -0.783) 13.024 49.061 ( -1.312 -5.096 -13.683) 14.660 90.477 ( -0.343 -0.733 0.032) 0.810 91.403 ( 0.046 -0.365 0.032) 0.370 91.418 ( 0.093 -0.205 -0.931) 0.958 93.414 ( -4.981 -7.055 -8.422) 12.063 ======================= Grid point 565 (71/84) ======================= q-point: ( 0.46 0.31 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.571 ( 4.523 4.399 5.108) 8.118 3.695 ( 12.247 0.281 3.304) 12.688 4.043 ( -12.453 -7.117 -1.351) 14.406 5.301 ( -3.786 7.653 7.556) 11.402 6.030 ( 0.474 4.144 2.413) 4.818 6.272 ( 1.457 -5.985 -4.224) 7.469 13.424 ( 0.748 -2.259 -1.906) 3.049 13.696 ( -1.611 -1.873 -3.907) 4.622 13.894 ( -1.395 -8.327 -8.147) 11.732 42.259 ( 0.992 5.946 5.973) 8.486 42.309 ( 1.362 5.690 4.083) 7.134 42.570 ( 1.717 2.646 0.842) 3.265 48.452 ( -3.692 -7.775 -1.101) 8.677 49.044 ( -0.386 -5.278 -13.143) 14.169 90.475 ( 0.021 -0.287 0.842) 0.890 91.405 ( 0.073 -0.280 -0.000) 0.289 91.418 ( -0.035 -0.675 -0.717) 0.986 93.342 ( -1.915 -7.641 -9.719) 12.510 ======================= Grid point 577 (72/84) ======================= q-point: ( 0.38 0.38 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.508 ( 6.432 6.432 7.076) 11.525 3.593 ( 6.188 6.188 4.889) 10.024 4.114 ( -10.096 -10.096 -0.479) 14.286 5.459 ( -0.537 -0.537 9.243) 9.275 6.070 ( 2.053 2.053 -4.944) 5.734 6.169 ( -0.322 -0.322 1.469) 1.538 13.386 ( -0.261 -0.261 -1.877) 1.914 13.700 ( -2.747 -2.747 -4.196) 5.718 13.818 ( -4.858 -4.858 -7.882) 10.456 42.323 ( 3.826 3.826 4.641) 7.129 42.340 ( 3.342 3.342 4.054) 6.227 42.579 ( 3.407 3.407 0.385) 4.834 48.410 ( -8.302 -8.302 0.248) 11.743 48.994 ( -1.839 -1.839 -15.077) 15.300 90.474 ( 0.287 0.287 2.191) 2.229 91.397 ( -0.169 -0.169 -0.035) 0.241 91.414 ( -0.317 -0.317 -0.648) 0.789 93.281 ( -5.647 -5.647 -10.986) 13.582 ======================= Grid point 578 (73/84) ======================= q-point: ( 0.46 0.38 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.644 ( 4.978 2.558 6.019) 8.219 3.704 ( 6.051 1.015 5.099) 7.977 3.901 ( -10.168 -6.571 2.645) 12.392 5.438 ( -0.861 5.399 9.060) 10.582 6.096 ( 0.632 2.362 -0.812) 2.577 6.180 ( 0.653 -3.004 -1.839) 3.582 13.385 ( 0.004 -1.519 -1.332) 2.020 13.662 ( -0.853 -1.366 -5.614) 5.841 13.746 ( -1.972 -5.870 -7.466) 9.700 42.367 ( 0.875 4.387 4.517) 6.357 42.396 ( 1.575 2.835 3.526) 4.790 42.631 ( 1.409 3.014 -0.630) 3.386 48.287 ( -3.293 -7.585 0.206) 8.272 48.973 ( -0.457 -2.039 -15.220) 15.363 90.482 ( 0.295 0.764 3.656) 3.747 91.397 ( 0.138 -0.391 -0.057) 0.418 91.406 ( -0.362 -0.592 -0.370) 0.786 93.199 ( -2.164 -6.000 -12.804) 14.305 ======================= Grid point 591 (74/84) ======================= q-point: ( 0.46 0.46 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.688 ( 2.269 2.269 6.632) 7.367 3.726 ( 0.193 0.193 5.960) 5.966 3.789 ( -3.792 -3.792 5.492) 7.676 5.513 ( 1.863 1.863 10.278) 10.611 6.127 ( 0.736 0.736 -2.428) 2.641 6.144 ( -0.758 -0.758 -1.300) 1.685 13.363 ( -0.532 -0.532 -0.992) 1.245 13.644 ( -0.410 -0.410 -6.630) 6.655 13.663 ( -2.205 -2.205 -7.045) 7.704 42.429 ( 1.306 1.306 3.607) 4.052 42.431 ( 1.114 1.114 3.534) 3.870 42.678 ( 1.308 1.308 -1.710) 2.519 48.173 ( -3.059 -3.059 0.353) 4.341 48.949 ( -0.499 -0.499 -15.786) 15.802 90.497 ( 0.515 0.515 5.621) 5.668 91.392 ( -0.072 -0.072 -0.068) 0.122 91.395 ( -0.389 -0.389 -0.134) 0.566 93.111 ( -2.282 -2.282 -14.975) 15.318 ======================= Grid point 732 (75/84) ======================= q-point: ( 0.31 0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.364 ( 8.687 8.687 8.687) 15.046 3.364 ( 8.687 8.687 8.687) 15.046 4.380 ( -6.366 -6.366 -6.366) 11.027 5.781 ( 0.060 0.060 0.060) 0.104 5.781 ( 0.060 0.060 0.060) 0.104 6.202 ( -0.490 -0.490 -0.490) 0.849 13.356 ( -0.446 -0.446 -0.446) 0.772 13.836 ( -5.161 -5.161 -5.161) 8.939 13.836 ( -5.161 -5.161 -5.161) 8.939 42.254 ( 4.877 4.877 4.877) 8.446 42.254 ( 4.877 4.877 4.877) 8.446 42.477 ( 3.473 3.473 3.473) 6.016 48.810 ( -7.265 -7.265 -7.265) 12.583 48.810 ( -7.265 -7.265 -7.265) 12.583 90.483 ( 0.149 0.149 0.149) 0.258 91.404 ( -0.105 -0.105 -0.105) 0.183 91.404 ( -0.105 -0.105 -0.105) 0.183 93.379 ( -7.996 -7.996 -7.996) 13.850 ======================= Grid point 733 (76/84) ======================= q-point: ( 0.38 0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.544 ( 9.775 6.033 6.033) 12.974 3.552 ( 8.353 6.616 6.616) 12.542 4.213 ( -9.673 -5.256 -5.256) 12.198 5.595 ( -8.231 6.894 6.894) 12.759 5.956 ( 7.223 -2.723 -2.723) 8.186 6.199 ( -0.001 -0.338 -0.338) 0.478 13.364 ( 1.021 -1.159 -1.159) 1.931 13.696 ( -5.596 -3.753 -3.753) 7.713 13.779 ( -2.940 -7.268 -7.268) 10.690 42.330 ( 3.034 5.016 5.016) 7.716 42.347 ( 3.491 4.262 4.262) 6.965 42.546 ( 3.014 2.113 2.113) 4.244 48.554 ( -10.402 -3.941 -3.941) 11.801 48.802 ( -0.297 -10.222 -10.222) 14.459 90.497 ( 1.011 1.844 1.844) 2.797 91.403 ( 0.088 -0.362 -0.362) 0.519 91.404 ( -0.002 -0.160 -0.160) 0.227 93.224 ( -6.721 -9.898 -9.898) 15.528 ======================= Grid point 734 (77/84) ======================= q-point: ( 0.46 0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.679 ( 3.516 5.229 5.229) 8.188 3.753 ( 10.241 2.506 2.506) 10.837 4.003 ( -10.341 -2.476 -2.476) 10.917 5.470 ( -3.462 8.516 8.516) 12.531 6.063 ( 2.946 0.666 0.666) 3.092 6.197 ( -0.227 -2.899 -2.899) 4.106 13.386 ( 0.814 -1.669 -1.669) 2.496 13.617 ( -2.017 -3.739 -3.739) 5.659 13.730 ( -1.487 -7.579 -7.579) 10.821 42.373 ( 1.093 4.927 4.927) 7.053 42.394 ( 1.167 4.150 4.150) 5.984 42.591 ( 1.228 1.243 1.243) 2.144 48.405 ( -3.844 -3.975 -3.975) 6.810 48.798 ( -0.108 -9.956 -9.956) 14.080 90.515 ( 0.581 3.030 3.030) 4.325 91.404 ( -0.001 -0.162 -0.162) 0.230 91.405 ( 0.061 -0.529 -0.529) 0.751 93.124 ( -2.654 -11.203 -11.203) 16.064 ======================= Grid point 746 (78/84) ======================= q-point: ( 0.38 0.38 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.658 ( 5.876 5.876 7.378) 11.113 3.695 ( 6.319 6.319 5.036) 10.258 4.089 ( -6.739 -6.739 -1.884) 9.715 5.662 ( -0.604 -0.604 10.253) 10.288 5.963 ( 3.867 3.867 -5.333) 7.639 6.190 ( -0.931 -0.931 0.450) 1.392 13.353 ( 0.008 0.008 -1.273) 1.273 13.612 ( -4.156 -4.156 -4.348) 7.311 13.659 ( -4.392 -4.392 -7.360) 9.631 42.416 ( 3.167 3.167 4.215) 6.150 42.422 ( 3.022 3.022 3.772) 5.700 42.589 ( 2.000 2.000 0.616) 2.894 48.415 ( -8.154 -8.154 0.231) 11.534 48.685 ( -2.251 -2.251 -14.705) 15.046 90.546 ( 2.675 2.675 4.779) 6.095 91.396 ( -0.187 -0.187 -0.029) 0.266 91.403 ( -0.106 -0.106 -0.426) 0.451 93.031 ( -8.369 -8.369 -13.068) 17.631 ======================= Grid point 747 (79/84) ======================= q-point: ( 0.46 0.38 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.770 ( 3.624 3.436 6.096) 7.880 3.804 ( 5.364 2.603 4.582) 7.519 3.947 ( -6.889 -2.833 1.822) 7.668 5.628 ( -1.391 6.505 9.213) 11.363 6.063 ( 4.732 -0.105 -2.176) 5.210 6.153 ( -2.658 -1.681 -0.960) 3.288 13.358 ( 0.271 -1.075 -1.211) 1.642 13.550 ( -1.609 -2.740 -5.262) 6.148 13.596 ( -1.726 -5.318 -6.966) 8.933 42.456 ( 0.934 3.206 4.070) 5.264 42.467 ( 1.198 2.704 3.324) 4.449 42.620 ( 0.856 1.492 -0.389) 1.763 48.288 ( -3.479 -6.669 -0.192) 7.524 48.663 ( -0.357 -3.553 -14.439) 14.874 90.591 ( 1.324 3.976 6.950) 8.115 91.395 ( 0.043 -0.366 -0.133) 0.392 91.400 ( -0.157 -0.317 -0.234) 0.424 92.907 ( -3.351 -9.483 -15.416) 18.407 ======================= Grid point 760 (80/84) ======================= q-point: ( 0.46 0.46 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.824 ( 2.114 2.114 6.474) 7.131 3.847 ( 0.906 0.906 5.674) 5.817 3.895 ( -1.942 -1.942 4.751) 5.488 5.720 ( 2.287 2.287 9.632) 10.160 6.076 ( 1.497 1.497 -2.489) 3.268 6.116 ( -2.050 -2.050 -1.389) 3.215 13.343 ( -0.361 -0.361 -0.931) 1.062 13.510 ( -0.977 -0.977 -6.188) 6.341 13.521 ( -1.945 -1.945 -6.580) 7.131 42.501 ( 1.017 1.017 3.331) 3.628 42.502 ( 0.958 0.958 3.268) 3.538 42.644 ( 0.721 0.721 -1.487) 1.804 48.180 ( -3.058 -3.058 0.332) 4.337 48.625 ( -0.707 -0.707 -15.342) 15.375 90.657 ( 1.970 1.970 10.060) 10.438 91.390 ( -0.082 -0.082 -0.057) 0.129 91.393 ( -0.275 -0.275 -0.106) 0.404 92.765 ( -3.827 -3.827 -18.705) 19.472 ======================= Grid point 915 (81/84) ======================= q-point: ( 0.38 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.796 ( 5.295 5.295 5.295) 9.172 3.796 ( 5.295 5.295 5.295) 9.172 4.040 ( -2.900 -2.900 -2.900) 5.023 5.862 ( 2.380 2.380 2.380) 4.122 5.862 ( 2.380 2.380 2.380) 4.122 6.182 ( -1.339 -1.339 -1.339) 2.320 13.337 ( -0.317 -0.317 -0.317) 0.549 13.529 ( -4.404 -4.404 -4.404) 7.628 13.529 ( -4.404 -4.404 -4.404) 7.628 42.488 ( 2.716 2.716 2.716) 4.704 42.488 ( 2.716 2.716 2.716) 4.704 42.603 ( 0.743 0.743 0.743) 1.287 48.419 ( -5.299 -5.299 -5.299) 9.178 48.419 ( -5.299 -5.299 -5.299) 9.178 90.658 ( 5.787 5.787 5.787) 10.024 91.396 ( -0.140 -0.140 -0.140) 0.243 91.396 ( -0.140 -0.140 -0.140) 0.243 92.772 ( -11.606 -11.606 -11.606) 20.102 ======================= Grid point 916 (82/84) ======================= q-point: ( 0.46 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.881 ( 2.247 4.344 4.344) 6.542 3.888 ( 4.159 3.689 3.689) 6.672 3.973 ( -3.527 0.710 0.710) 3.668 5.798 ( -1.713 7.013 7.013) 10.065 6.023 ( 6.633 -1.314 -1.314) 6.889 6.131 ( -3.818 -1.478 -1.478) 4.353 13.337 ( 0.192 -0.788 -0.788) 1.130 13.456 ( -1.872 -3.790 -3.790) 5.677 13.473 ( -1.598 -4.887 -4.887) 7.094 42.526 ( 0.950 2.593 2.593) 3.788 42.526 ( 0.910 2.403 2.403) 3.518 42.616 ( 0.390 0.021 0.021) 0.392 48.266 ( -3.957 -2.734 -2.734) 5.533 48.422 ( 0.058 -7.959 -7.959) 11.257 90.754 ( 2.858 8.571 8.571) 12.453 91.392 ( -0.112 -0.154 -0.154) 0.245 91.396 ( -0.006 -0.208 -0.208) 0.294 92.595 ( -4.920 -14.367 -14.367) 20.906 ======================= Grid point 929 (83/84) ======================= q-point: ( 0.46 0.46 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.941 ( 1.882 1.882 4.746) 5.441 3.948 ( 1.608 1.608 4.119) 4.705 3.976 ( -0.341 -0.341 3.118) 3.155 5.892 ( 1.957 1.957 7.064) 7.587 6.030 ( 2.232 2.232 -1.905) 3.687 6.088 ( -2.698 -2.698 -1.362) 4.051 13.327 ( -0.236 -0.236 -0.656) 0.736 13.401 ( -1.440 -1.440 -4.362) 4.814 13.405 ( -1.728 -1.728 -4.639) 5.244 42.560 ( 0.825 0.825 2.283) 2.564 42.560 ( 0.805 0.805 2.311) 2.576 42.619 ( 0.196 0.196 -0.941) 0.982 48.186 ( -3.056 -3.056 0.235) 4.329 48.349 ( -0.873 -0.873 -11.184) 11.252 90.902 ( 4.611 4.611 13.574) 15.060 91.389 ( -0.089 -0.089 -0.037) 0.131 91.391 ( -0.178 -0.178 -0.082) 0.265 92.368 ( -6.546 -6.546 -19.595) 21.671 ======================= Grid point 1098 (84/84) ======================= q-point: ( 0.46 0.46 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.009 ( 1.714 1.714 1.714) 2.968 4.009 ( 1.714 1.714 1.714) 2.968 4.018 ( 0.907 0.907 0.907) 1.571 6.003 ( 1.561 1.561 1.561) 2.703 6.003 ( 1.561 1.561 1.561) 2.703 6.057 ( -1.815 -1.815 -1.815) 3.143 13.318 ( -0.222 -0.222 -0.222) 0.385 13.339 ( -1.627 -1.627 -1.627) 2.817 13.339 ( -1.627 -1.627 -1.627) 2.817 42.592 ( 0.772 0.772 0.772) 1.337 42.592 ( 0.772 0.772 0.772) 1.337 42.607 ( -0.215 -0.215 -0.215) 0.373 48.189 ( -2.009 -2.009 -2.009) 3.479 48.189 ( -2.009 -2.009 -2.009) 3.479 91.166 ( 9.915 9.915 9.915) 17.173 91.389 ( -0.066 -0.066 -0.066) 0.114 91.389 ( -0.066 -0.066 -0.066) 0.114 92.020 ( -11.976 -11.976 -11.976) 20.743 =================== 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 3/39546 10.0 428.113 428.113 428.113 0.000 -0.000 0.000 3/39546 20.0 230.801 230.801 230.801 0.000 -0.000 0.000 3/39546 30.0 105.919 105.919 105.919 0.000 -0.000 0.000 3/39546 40.0 54.798 54.798 54.798 0.000 -0.000 0.000 3/39546 50.0 34.352 34.352 34.352 0.000 0.000 0.000 3/39546 60.0 24.751 24.751 24.751 0.000 0.000 0.000 3/39546 70.0 19.481 19.481 19.481 0.000 0.000 0.000 3/39546 80.0 16.215 16.215 16.215 0.000 0.000 0.000 3/39546 90.0 14.006 14.006 14.006 0.000 0.000 0.000 3/39546 100.0 12.414 12.414 12.414 0.000 0.000 0.000 3/39546 110.0 11.213 11.213 11.213 0.000 0.000 0.000 3/39546 120.0 10.276 10.276 10.276 0.000 0.000 0.000 3/39546 130.0 9.525 9.525 9.525 0.000 0.000 0.000 3/39546 140.0 8.910 8.910 8.910 0.000 0.000 0.000 3/39546 150.0 8.397 8.397 8.397 0.000 0.000 0.000 3/39546 160.0 7.962 7.962 7.962 0.000 0.000 0.000 3/39546 170.0 7.589 7.589 7.589 0.000 0.000 0.000 3/39546 180.0 7.264 7.264 7.264 0.000 0.000 0.000 3/39546 190.0 6.978 6.978 6.978 0.000 0.000 0.000 3/39546 200.0 6.724 6.724 6.724 0.000 0.000 0.000 3/39546 210.0 6.497 6.497 6.497 0.000 0.000 0.000 3/39546 220.0 6.292 6.292 6.292 0.000 0.000 0.000 3/39546 230.0 6.105 6.105 6.105 0.000 0.000 0.000 3/39546 240.0 5.935 5.935 5.935 0.000 0.000 0.000 3/39546 250.0 5.779 5.779 5.779 0.000 0.000 0.000 3/39546 260.0 5.634 5.634 5.634 0.000 0.000 0.000 3/39546 270.0 5.501 5.501 5.501 0.000 0.000 0.000 3/39546 280.0 5.377 5.377 5.377 0.000 0.000 0.000 3/39546 290.0 5.261 5.261 5.261 0.000 0.000 0.000 3/39546 300.0 5.152 5.152 5.152 0.000 0.000 0.000 3/39546 310.0 5.050 5.050 5.050 0.000 0.000 0.000 3/39546 320.0 4.955 4.955 4.955 0.000 0.000 0.000 3/39546 330.0 4.864 4.864 4.864 0.000 0.000 0.000 3/39546 340.0 4.778 4.778 4.778 0.000 0.000 0.000 3/39546 350.0 4.697 4.697 4.697 0.000 0.000 0.000 3/39546 360.0 4.620 4.620 4.620 0.000 0.000 0.000 3/39546 370.0 4.546 4.546 4.546 0.000 0.000 0.000 3/39546 380.0 4.476 4.476 4.476 0.000 0.000 0.000 3/39546 390.0 4.408 4.408 4.408 0.000 0.000 0.000 3/39546 400.0 4.343 4.343 4.343 0.000 0.000 0.000 3/39546 410.0 4.281 4.281 4.281 0.000 0.000 0.000 3/39546 420.0 4.221 4.221 4.221 0.000 0.000 0.000 3/39546 430.0 4.163 4.163 4.163 -0.000 0.000 0.000 3/39546 440.0 4.107 4.107 4.107 -0.000 0.000 0.000 3/39546 450.0 4.053 4.053 4.053 -0.000 0.000 0.000 3/39546 460.0 4.001 4.001 4.001 -0.000 0.000 0.000 3/39546 470.0 3.950 3.950 3.950 -0.000 0.000 0.000 3/39546 480.0 3.900 3.900 3.900 -0.000 0.000 0.000 3/39546 490.0 3.852 3.852 3.852 -0.000 0.000 0.000 3/39546 500.0 3.806 3.806 3.806 -0.000 -0.000 0.000 3/39546 510.0 3.760 3.760 3.760 -0.000 -0.000 0.000 3/39546 520.0 3.716 3.716 3.716 -0.000 -0.000 0.000 3/39546 530.0 3.673 3.673 3.673 -0.000 -0.000 0.000 3/39546 540.0 3.631 3.631 3.631 -0.000 -0.000 0.000 3/39546 550.0 3.590 3.590 3.590 -0.000 -0.000 0.000 3/39546 560.0 3.550 3.550 3.550 -0.000 -0.000 0.000 3/39546 570.0 3.511 3.511 3.511 -0.000 -0.000 0.000 3/39546 580.0 3.472 3.472 3.472 -0.000 -0.000 0.000 3/39546 590.0 3.435 3.435 3.435 -0.000 -0.000 0.000 3/39546 600.0 3.399 3.399 3.399 -0.000 -0.000 0.000 3/39546 610.0 3.363 3.363 3.363 -0.000 -0.000 0.000 3/39546 620.0 3.328 3.328 3.328 -0.000 -0.000 0.000 3/39546 630.0 3.294 3.294 3.294 -0.000 -0.000 0.000 3/39546 640.0 3.261 3.261 3.261 -0.000 -0.000 0.000 3/39546 650.0 3.229 3.229 3.229 -0.000 -0.000 0.000 3/39546 660.0 3.197 3.197 3.197 -0.000 -0.000 0.000 3/39546 670.0 3.166 3.166 3.166 -0.000 -0.000 0.000 3/39546 680.0 3.135 3.135 3.135 -0.000 -0.000 0.000 3/39546 690.0 3.106 3.106 3.106 -0.000 -0.000 0.000 3/39546 700.0 3.076 3.076 3.076 -0.000 -0.000 0.000 3/39546 710.0 3.048 3.048 3.048 -0.000 -0.000 0.000 3/39546 720.0 3.020 3.020 3.020 -0.000 -0.000 0.000 3/39546 730.0 2.992 2.992 2.992 -0.000 -0.000 0.000 3/39546 740.0 2.965 2.965 2.965 -0.000 -0.000 0.000 3/39546 750.0 2.939 2.939 2.939 -0.000 -0.000 0.000 3/39546 760.0 2.913 2.913 2.913 -0.000 -0.000 0.000 3/39546 770.0 2.888 2.888 2.888 -0.000 -0.000 0.000 3/39546 780.0 2.863 2.863 2.863 -0.000 -0.000 0.000 3/39546 790.0 2.839 2.839 2.839 -0.000 -0.000 0.000 3/39546 800.0 2.815 2.815 2.815 -0.000 -0.000 0.000 3/39546 810.0 2.791 2.791 2.791 -0.000 -0.000 0.000 3/39546 820.0 2.768 2.768 2.768 -0.000 -0.000 0.000 3/39546 830.0 2.745 2.745 2.745 -0.000 -0.000 0.000 3/39546 840.0 2.723 2.723 2.723 -0.000 -0.000 0.000 3/39546 850.0 2.701 2.701 2.701 -0.000 -0.000 0.000 3/39546 860.0 2.680 2.680 2.680 -0.000 -0.000 0.000 3/39546 870.0 2.659 2.659 2.659 -0.000 -0.000 0.000 3/39546 880.0 2.638 2.638 2.638 -0.000 -0.000 0.000 3/39546 890.0 2.618 2.618 2.618 -0.000 -0.000 0.000 3/39546 900.0 2.598 2.598 2.598 -0.000 -0.000 0.000 3/39546 910.0 2.579 2.579 2.579 -0.000 -0.000 0.000 3/39546 920.0 2.559 2.559 2.559 -0.000 -0.000 0.000 3/39546 930.0 2.540 2.540 2.540 -0.000 -0.000 0.000 3/39546 940.0 2.522 2.522 2.522 -0.000 -0.000 0.000 3/39546 950.0 2.503 2.503 2.503 -0.000 -0.000 0.000 3/39546 960.0 2.485 2.485 2.485 -0.000 -0.000 0.000 3/39546 970.0 2.468 2.468 2.468 -0.000 -0.000 0.000 3/39546 980.0 2.450 2.450 2.450 -0.000 -0.000 0.000 3/39546 990.0 2.433 2.433 2.433 -0.000 -0.000 0.000 3/39546 1000.0 2.416 2.416 2.416 -0.000 -0.000 0.000 3/39546 Thermal conductivity related properties were written into "kappa-m131313.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:25:20]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|