----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:13:18]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) Number of symmetry operations in supercell: 1536 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.530248905000000 2.530248905000000 b 2.530248905000000 0.000000000000000 2.530248905000000 c 2.530248905000000 2.530248905000000 0.000000000000000 Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 *2 Cl 0.50000000000000 0.50000000000000 0.50000000000000 35.453 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.060497810000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.060497810000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.060497810000000 Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 > 1 3 Li 0.50000000000000 0.00000000000000 0.50000000000000 6.941 > 1 4 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 1 *5 Cl 0.50000000000000 0.00000000000000 0.00000000000000 35.453 > 2 6 Cl 0.50000000000000 0.50000000000000 0.50000000000000 35.453 > 2 7 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 > 2 8 Cl 0.00000000000000 0.50000000000000 0.00000000000000 35.453 > 2 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.120995620000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.120995620000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.120995620000000 Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 > 1 3 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 > 1 4 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 1 5 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 1 6 Li 0.50000000000000 0.00000000000000 0.50000000000000 6.941 > 1 7 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 > 1 8 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 1 9 Li 0.00000000000000 0.25000000000000 0.25000000000000 6.941 > 1 10 Li 0.50000000000000 0.25000000000000 0.25000000000000 6.941 > 1 11 Li 0.00000000000000 0.75000000000000 0.25000000000000 6.941 > 1 12 Li 0.50000000000000 0.75000000000000 0.25000000000000 6.941 > 1 13 Li 0.00000000000000 0.25000000000000 0.75000000000000 6.941 > 1 14 Li 0.50000000000000 0.25000000000000 0.75000000000000 6.941 > 1 15 Li 0.00000000000000 0.75000000000000 0.75000000000000 6.941 > 1 16 Li 0.50000000000000 0.75000000000000 0.75000000000000 6.941 > 1 17 Li 0.25000000000000 0.00000000000000 0.25000000000000 6.941 > 1 18 Li 0.75000000000000 0.00000000000000 0.25000000000000 6.941 > 1 19 Li 0.25000000000000 0.50000000000000 0.25000000000000 6.941 > 1 20 Li 0.75000000000000 0.50000000000000 0.25000000000000 6.941 > 1 21 Li 0.25000000000000 0.00000000000000 0.75000000000000 6.941 > 1 22 Li 0.75000000000000 0.00000000000000 0.75000000000000 6.941 > 1 23 Li 0.25000000000000 0.50000000000000 0.75000000000000 6.941 > 1 24 Li 0.75000000000000 0.50000000000000 0.75000000000000 6.941 > 1 25 Li 0.25000000000000 0.25000000000000 0.00000000000000 6.941 > 1 26 Li 0.75000000000000 0.25000000000000 0.00000000000000 6.941 > 1 27 Li 0.25000000000000 0.75000000000000 0.00000000000000 6.941 > 1 28 Li 0.75000000000000 0.75000000000000 0.00000000000000 6.941 > 1 29 Li 0.25000000000000 0.25000000000000 0.50000000000000 6.941 > 1 30 Li 0.75000000000000 0.25000000000000 0.50000000000000 6.941 > 1 31 Li 0.25000000000000 0.75000000000000 0.50000000000000 6.941 > 1 32 Li 0.75000000000000 0.75000000000000 0.50000000000000 6.941 > 1 *33 Cl 0.25000000000000 0.00000000000000 0.00000000000000 35.453 > 2 34 Cl 0.75000000000000 0.00000000000000 0.00000000000000 35.453 > 2 35 Cl 0.25000000000000 0.50000000000000 0.00000000000000 35.453 > 2 36 Cl 0.75000000000000 0.50000000000000 0.00000000000000 35.453 > 2 37 Cl 0.25000000000000 0.00000000000000 0.50000000000000 35.453 > 2 38 Cl 0.75000000000000 0.00000000000000 0.50000000000000 35.453 > 2 39 Cl 0.25000000000000 0.50000000000000 0.50000000000000 35.453 > 2 40 Cl 0.75000000000000 0.50000000000000 0.50000000000000 35.453 > 2 41 Cl 0.25000000000000 0.25000000000000 0.25000000000000 35.453 > 2 42 Cl 0.75000000000000 0.25000000000000 0.25000000000000 35.453 > 2 43 Cl 0.25000000000000 0.75000000000000 0.25000000000000 35.453 > 2 44 Cl 0.75000000000000 0.75000000000000 0.25000000000000 35.453 > 2 45 Cl 0.25000000000000 0.25000000000000 0.75000000000000 35.453 > 2 46 Cl 0.75000000000000 0.25000000000000 0.75000000000000 35.453 > 2 47 Cl 0.25000000000000 0.75000000000000 0.75000000000000 35.453 > 2 48 Cl 0.75000000000000 0.75000000000000 0.75000000000000 35.453 > 2 49 Cl 0.00000000000000 0.00000000000000 0.25000000000000 35.453 > 2 50 Cl 0.50000000000000 0.00000000000000 0.25000000000000 35.453 > 2 51 Cl 0.00000000000000 0.50000000000000 0.25000000000000 35.453 > 2 52 Cl 0.50000000000000 0.50000000000000 0.25000000000000 35.453 > 2 53 Cl 0.00000000000000 0.00000000000000 0.75000000000000 35.453 > 2 54 Cl 0.50000000000000 0.00000000000000 0.75000000000000 35.453 > 2 55 Cl 0.00000000000000 0.50000000000000 0.75000000000000 35.453 > 2 56 Cl 0.50000000000000 0.50000000000000 0.75000000000000 35.453 > 2 57 Cl 0.00000000000000 0.25000000000000 0.00000000000000 35.453 > 2 58 Cl 0.50000000000000 0.25000000000000 0.00000000000000 35.453 > 2 59 Cl 0.00000000000000 0.75000000000000 0.00000000000000 35.453 > 2 60 Cl 0.50000000000000 0.75000000000000 0.00000000000000 35.453 > 2 61 Cl 0.00000000000000 0.25000000000000 0.50000000000000 35.453 > 2 62 Cl 0.50000000000000 0.25000000000000 0.50000000000000 35.453 > 2 63 Cl 0.00000000000000 0.75000000000000 0.50000000000000 35.453 > 2 64 Cl 0.50000000000000 0.75000000000000 0.50000000000000 35.453 > 2 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.0791694 0.0000000 0.0000000 0.0000000 3.0791694 0.0000000 0.0000000 0.0000000 3.0791694 -------------------------- Born effective charges -------------------------- 1 Li 1.1743633 0.0000000 0.0000000 0.0000000 1.1743633 0.0000000 0.0000000 0.0000000 1.1743633 2 Cl -1.1743633 0.0000000 0.0000000 0.0000000 -1.1743633 0.0000000 0.0000000 0.0000000 -1.1743633 ---------------------------------------------------------------------------- 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: 192/192 Permutation basis: 852/852 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 33 Number of blocks in projector: 33 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 28 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 3 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 2 Use standard eigh solver. Tree of FC basis block matrices: - (33, 31), data: False |-- (2, 2), data: True |-- (3, 3), data: True |-- (28, 26), data: True ----- Solver_atoms: 1 -- 64 / 64 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 80 / 80 - Time: 0.005 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.006 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 192/192 Permutation basis: 852/852 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 33 Number of blocks in projector: 33 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 28 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 3 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 2 Use standard eigh solver. Tree of FC basis block matrices: - (33, 31), data: False |-- (2, 2), data: True |-- (3, 3), data: True |-- (28, 26), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:13:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:13:21]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.530248905000000 2.530248905000000 b 2.530248905000000 0.000000000000000 2.530248905000000 c 2.530248905000000 2.530248905000000 0.000000000000000 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 2 Cl 0.50000000000000 0.50000000000000 0.50000000000000 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.120995620000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.120995620000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.120995620000000 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 > 1 3 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 > 1 4 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 1 5 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 1 6 Li 0.50000000000000 0.00000000000000 0.50000000000000 6.941 > 1 7 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 > 1 8 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 1 9 Li 0.00000000000000 0.25000000000000 0.25000000000000 6.941 > 1 10 Li 0.50000000000000 0.25000000000000 0.25000000000000 6.941 > 1 11 Li 0.00000000000000 0.75000000000000 0.25000000000000 6.941 > 1 12 Li 0.50000000000000 0.75000000000000 0.25000000000000 6.941 > 1 13 Li 0.00000000000000 0.25000000000000 0.75000000000000 6.941 > 1 14 Li 0.50000000000000 0.25000000000000 0.75000000000000 6.941 > 1 15 Li 0.00000000000000 0.75000000000000 0.75000000000000 6.941 > 1 16 Li 0.50000000000000 0.75000000000000 0.75000000000000 6.941 > 1 17 Li 0.25000000000000 0.00000000000000 0.25000000000000 6.941 > 1 18 Li 0.75000000000000 0.00000000000000 0.25000000000000 6.941 > 1 19 Li 0.25000000000000 0.50000000000000 0.25000000000000 6.941 > 1 20 Li 0.75000000000000 0.50000000000000 0.25000000000000 6.941 > 1 21 Li 0.25000000000000 0.00000000000000 0.75000000000000 6.941 > 1 22 Li 0.75000000000000 0.00000000000000 0.75000000000000 6.941 > 1 23 Li 0.25000000000000 0.50000000000000 0.75000000000000 6.941 > 1 24 Li 0.75000000000000 0.50000000000000 0.75000000000000 6.941 > 1 25 Li 0.25000000000000 0.25000000000000 0.00000000000000 6.941 > 1 26 Li 0.75000000000000 0.25000000000000 0.00000000000000 6.941 > 1 27 Li 0.25000000000000 0.75000000000000 0.00000000000000 6.941 > 1 28 Li 0.75000000000000 0.75000000000000 0.00000000000000 6.941 > 1 29 Li 0.25000000000000 0.25000000000000 0.50000000000000 6.941 > 1 30 Li 0.75000000000000 0.25000000000000 0.50000000000000 6.941 > 1 31 Li 0.25000000000000 0.75000000000000 0.50000000000000 6.941 > 1 32 Li 0.75000000000000 0.75000000000000 0.50000000000000 6.941 > 1 33 Cl 0.25000000000000 0.00000000000000 0.00000000000000 35.453 > 33 34 Cl 0.75000000000000 0.00000000000000 0.00000000000000 35.453 > 33 35 Cl 0.25000000000000 0.50000000000000 0.00000000000000 35.453 > 33 36 Cl 0.75000000000000 0.50000000000000 0.00000000000000 35.453 > 33 37 Cl 0.25000000000000 0.00000000000000 0.50000000000000 35.453 > 33 38 Cl 0.75000000000000 0.00000000000000 0.50000000000000 35.453 > 33 39 Cl 0.25000000000000 0.50000000000000 0.50000000000000 35.453 > 33 40 Cl 0.75000000000000 0.50000000000000 0.50000000000000 35.453 > 33 41 Cl 0.25000000000000 0.25000000000000 0.25000000000000 35.453 > 33 42 Cl 0.75000000000000 0.25000000000000 0.25000000000000 35.453 > 33 43 Cl 0.25000000000000 0.75000000000000 0.25000000000000 35.453 > 33 44 Cl 0.75000000000000 0.75000000000000 0.25000000000000 35.453 > 33 45 Cl 0.25000000000000 0.25000000000000 0.75000000000000 35.453 > 33 46 Cl 0.75000000000000 0.25000000000000 0.75000000000000 35.453 > 33 47 Cl 0.25000000000000 0.75000000000000 0.75000000000000 35.453 > 33 48 Cl 0.75000000000000 0.75000000000000 0.75000000000000 35.453 > 33 49 Cl 0.00000000000000 0.00000000000000 0.25000000000000 35.453 > 33 50 Cl 0.50000000000000 0.00000000000000 0.25000000000000 35.453 > 33 51 Cl 0.00000000000000 0.50000000000000 0.25000000000000 35.453 > 33 52 Cl 0.50000000000000 0.50000000000000 0.25000000000000 35.453 > 33 53 Cl 0.00000000000000 0.00000000000000 0.75000000000000 35.453 > 33 54 Cl 0.50000000000000 0.00000000000000 0.75000000000000 35.453 > 33 55 Cl 0.00000000000000 0.50000000000000 0.75000000000000 35.453 > 33 56 Cl 0.50000000000000 0.50000000000000 0.75000000000000 35.453 > 33 57 Cl 0.00000000000000 0.25000000000000 0.00000000000000 35.453 > 33 58 Cl 0.50000000000000 0.25000000000000 0.00000000000000 35.453 > 33 59 Cl 0.00000000000000 0.75000000000000 0.00000000000000 35.453 > 33 60 Cl 0.50000000000000 0.75000000000000 0.00000000000000 35.453 > 33 61 Cl 0.00000000000000 0.25000000000000 0.50000000000000 35.453 > 33 62 Cl 0.50000000000000 0.25000000000000 0.50000000000000 35.453 > 33 63 Cl 0.00000000000000 0.75000000000000 0.50000000000000 35.453 > 33 64 Cl 0.50000000000000 0.75000000000000 0.50000000000000 35.453 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.0791694 0.0000000 0.0000000 0.0000000 3.0791694 0.0000000 0.0000000 0.0000000 3.0791694 -------------------------- Born effective charges -------------------------- 1 Li 1.1743633 0.0000000 0.0000000 0.0000000 1.1743633 0.0000000 0.0000000 0.0000000 1.1743633 2 Cl -1.1743633 0.0000000 0.0000000 0.0000000 -1.1743633 0.0000000 0.0000000 0.0000000 -1.1743633 ---------------------------------------------------------------------------- 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[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000003 (zzx) 0.00000003 (zzx) 0.00000003 (zxz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:13:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:13:22]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.530248905000000 2.530248905000000 b 2.530248905000000 0.000000000000000 2.530248905000000 c 2.530248905000000 2.530248905000000 0.000000000000000 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 2 Cl 0.50000000000000 0.50000000000000 0.50000000000000 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.120995620000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.120995620000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.120995620000000 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 > 1 3 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 > 1 4 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 1 5 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 1 6 Li 0.50000000000000 0.00000000000000 0.50000000000000 6.941 > 1 7 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 > 1 8 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 1 9 Li 0.00000000000000 0.25000000000000 0.25000000000000 6.941 > 1 10 Li 0.50000000000000 0.25000000000000 0.25000000000000 6.941 > 1 11 Li 0.00000000000000 0.75000000000000 0.25000000000000 6.941 > 1 12 Li 0.50000000000000 0.75000000000000 0.25000000000000 6.941 > 1 13 Li 0.00000000000000 0.25000000000000 0.75000000000000 6.941 > 1 14 Li 0.50000000000000 0.25000000000000 0.75000000000000 6.941 > 1 15 Li 0.00000000000000 0.75000000000000 0.75000000000000 6.941 > 1 16 Li 0.50000000000000 0.75000000000000 0.75000000000000 6.941 > 1 17 Li 0.25000000000000 0.00000000000000 0.25000000000000 6.941 > 1 18 Li 0.75000000000000 0.00000000000000 0.25000000000000 6.941 > 1 19 Li 0.25000000000000 0.50000000000000 0.25000000000000 6.941 > 1 20 Li 0.75000000000000 0.50000000000000 0.25000000000000 6.941 > 1 21 Li 0.25000000000000 0.00000000000000 0.75000000000000 6.941 > 1 22 Li 0.75000000000000 0.00000000000000 0.75000000000000 6.941 > 1 23 Li 0.25000000000000 0.50000000000000 0.75000000000000 6.941 > 1 24 Li 0.75000000000000 0.50000000000000 0.75000000000000 6.941 > 1 25 Li 0.25000000000000 0.25000000000000 0.00000000000000 6.941 > 1 26 Li 0.75000000000000 0.25000000000000 0.00000000000000 6.941 > 1 27 Li 0.25000000000000 0.75000000000000 0.00000000000000 6.941 > 1 28 Li 0.75000000000000 0.75000000000000 0.00000000000000 6.941 > 1 29 Li 0.25000000000000 0.25000000000000 0.50000000000000 6.941 > 1 30 Li 0.75000000000000 0.25000000000000 0.50000000000000 6.941 > 1 31 Li 0.25000000000000 0.75000000000000 0.50000000000000 6.941 > 1 32 Li 0.75000000000000 0.75000000000000 0.50000000000000 6.941 > 1 33 Cl 0.25000000000000 0.00000000000000 0.00000000000000 35.453 > 33 34 Cl 0.75000000000000 0.00000000000000 0.00000000000000 35.453 > 33 35 Cl 0.25000000000000 0.50000000000000 0.00000000000000 35.453 > 33 36 Cl 0.75000000000000 0.50000000000000 0.00000000000000 35.453 > 33 37 Cl 0.25000000000000 0.00000000000000 0.50000000000000 35.453 > 33 38 Cl 0.75000000000000 0.00000000000000 0.50000000000000 35.453 > 33 39 Cl 0.25000000000000 0.50000000000000 0.50000000000000 35.453 > 33 40 Cl 0.75000000000000 0.50000000000000 0.50000000000000 35.453 > 33 41 Cl 0.25000000000000 0.25000000000000 0.25000000000000 35.453 > 33 42 Cl 0.75000000000000 0.25000000000000 0.25000000000000 35.453 > 33 43 Cl 0.25000000000000 0.75000000000000 0.25000000000000 35.453 > 33 44 Cl 0.75000000000000 0.75000000000000 0.25000000000000 35.453 > 33 45 Cl 0.25000000000000 0.25000000000000 0.75000000000000 35.453 > 33 46 Cl 0.75000000000000 0.25000000000000 0.75000000000000 35.453 > 33 47 Cl 0.25000000000000 0.75000000000000 0.75000000000000 35.453 > 33 48 Cl 0.75000000000000 0.75000000000000 0.75000000000000 35.453 > 33 49 Cl 0.00000000000000 0.00000000000000 0.25000000000000 35.453 > 33 50 Cl 0.50000000000000 0.00000000000000 0.25000000000000 35.453 > 33 51 Cl 0.00000000000000 0.50000000000000 0.25000000000000 35.453 > 33 52 Cl 0.50000000000000 0.50000000000000 0.25000000000000 35.453 > 33 53 Cl 0.00000000000000 0.00000000000000 0.75000000000000 35.453 > 33 54 Cl 0.50000000000000 0.00000000000000 0.75000000000000 35.453 > 33 55 Cl 0.00000000000000 0.50000000000000 0.75000000000000 35.453 > 33 56 Cl 0.50000000000000 0.50000000000000 0.75000000000000 35.453 > 33 57 Cl 0.00000000000000 0.25000000000000 0.00000000000000 35.453 > 33 58 Cl 0.50000000000000 0.25000000000000 0.00000000000000 35.453 > 33 59 Cl 0.00000000000000 0.75000000000000 0.00000000000000 35.453 > 33 60 Cl 0.50000000000000 0.75000000000000 0.00000000000000 35.453 > 33 61 Cl 0.00000000000000 0.25000000000000 0.50000000000000 35.453 > 33 62 Cl 0.50000000000000 0.25000000000000 0.50000000000000 35.453 > 33 63 Cl 0.00000000000000 0.75000000000000 0.50000000000000 35.453 > 33 64 Cl 0.50000000000000 0.75000000000000 0.50000000000000 35.453 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.0791694 0.0000000 0.0000000 0.0000000 3.0791694 0.0000000 0.0000000 0.0000000 3.0791694 -------------------------- Born effective charges -------------------------- 1 Li 1.1743633 0.0000000 0.0000000 0.0000000 1.1743633 0.0000000 0.0000000 0.0000000 1.1743633 2 Cl -1.1743633 0.0000000 0.0000000 0.0000000 -1.1743633 0.0000000 0.0000000 0.0000000 -1.1743633 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000003 (zzx) 0.00000003 (zzx) 0.00000003 (zxz) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 17 17 17 ] 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: 1.30, Number of G-points: 307, Lambda: 0.24 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/165) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 165 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 6.272 ( 0.000 0.000 0.000) 0.000 6.272 ( 0.000 0.000 0.000) 0.000 6.272 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/165) ======================= q-point: ( 0.06 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 489 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.642 ( -18.214 18.214 18.214) 31.548 0.642 ( -18.214 18.214 18.214) 31.548 1.141 ( -32.423 32.423 32.423) 56.158 6.236 ( 1.924 -1.924 -1.924) 3.332 6.236 ( 1.924 -1.924 -1.924) 3.332 11.982 ( 2.503 -2.503 -2.503) 4.335 ======================= Grid point 2 (3/165) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 489 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.264 ( -17.320 17.320 17.320) 29.998 1.264 ( -17.320 17.320 17.320) 29.998 2.250 ( -31.023 31.023 31.023) 53.734 6.153 ( 2.582 -2.582 -2.582) 4.473 6.153 ( 2.582 -2.582 -2.582) 4.473 11.869 ( 3.663 -3.663 -3.663) 6.344 ======================= Grid point 3 (4/165) ======================= q-point: ( 0.18 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 489 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.844 ( -15.892 15.892 15.892) 27.525 1.844 ( -15.892 15.892 15.892) 27.525 3.292 ( -28.509 28.509 28.509) 49.379 6.077 ( 1.454 -1.454 -1.454) 2.518 6.077 ( 1.454 -1.454 -1.454) 2.518 11.750 ( 2.792 -2.792 -2.792) 4.836 ======================= Grid point 4 (5/165) ======================= q-point: ( 0.24 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 489 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.365 ( -13.903 13.903 13.903) 24.081 2.365 ( -13.903 13.903 13.903) 24.081 4.223 ( -24.691 24.691 24.691) 42.767 6.066 ( -0.897 0.897 0.897) 1.554 6.066 ( -0.897 0.897 0.897) 1.554 11.694 ( 0.228 -0.228 -0.228) 0.396 ======================= Grid point 5 (6/165) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 489 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.807 ( -11.322 11.322 11.322) 19.611 2.807 ( -11.322 11.322 11.322) 19.611 4.999 ( -19.632 19.632 19.632) 34.003 6.139 ( -3.168 3.168 3.168) 5.488 6.139 ( -3.168 3.168 3.168) 5.488 11.740 ( -2.757 2.757 2.757) 4.776 ======================= Grid point 6 (7/165) ======================= q-point: ( 0.35 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 489 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.150 ( -8.285 8.285 8.285) 14.351 3.150 ( -8.285 8.285 8.285) 14.351 5.584 ( -13.859 13.859 13.859) 24.005 6.271 ( -4.151 4.151 4.151) 7.191 6.271 ( -4.151 4.151 4.151) 7.191 11.872 ( -4.554 4.554 4.554) 7.887 ======================= Grid point 7 (8/165) ======================= q-point: ( 0.41 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 489 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.382 ( -5.023 5.023 5.023) 8.700 3.382 ( -5.023 5.023 5.023) 8.700 5.966 ( -8.081 8.081 8.081) 13.996 6.408 ( -3.399 3.399 3.399) 5.887 6.408 ( -3.399 3.399 3.399) 5.887 12.031 ( -4.124 4.124 4.124) 7.143 ======================= Grid point 8 (9/165) ======================= q-point: ( 0.47 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 489 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.499 ( -1.681 1.681 1.681) 2.912 3.499 ( -1.681 1.681 1.681) 2.912 6.152 ( -2.635 2.635 2.635) 4.563 6.493 ( -1.297 1.297 1.297) 2.246 6.493 ( -1.297 1.297 1.297) 2.246 12.136 ( -1.645 1.645 1.645) 2.850 ======================= Grid point 18 (10/165) ======================= q-point: ( 0.06 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.781 ( 0.000 -0.000 32.939) 32.939 0.781 ( 0.000 -0.000 32.939) 32.939 1.263 ( 0.000 -0.000 53.443) 53.443 6.290 ( 0.000 -0.000 1.543) 1.543 6.290 ( 0.000 -0.000 1.543) 1.543 11.892 ( -0.000 0.000 -11.590) 11.590 ======================= Grid point 19 (11/165) ======================= q-point: ( 0.12 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.242 ( -7.426 7.426 29.809) 31.605 1.256 ( -8.111 8.111 28.783) 30.985 2.104 ( -18.214 18.214 45.397) 52.196 6.213 ( 6.533 -6.533 1.838) 9.419 6.277 ( 2.922 -2.922 2.490) 4.824 11.764 ( -2.287 2.287 -15.751) 16.079 ======================= Grid point 20 (12/165) ======================= q-point: ( 0.18 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.779 ( -10.169 10.169 26.154) 29.847 1.783 ( -10.375 10.375 24.086) 28.203 3.068 ( -22.473 22.473 37.158) 48.896 6.086 ( 5.206 -5.206 1.429) 7.500 6.228 ( 4.100 -4.100 4.003) 7.046 11.637 ( -3.150 3.150 -16.179) 16.781 ======================= Grid point 21 (13/165) ======================= q-point: ( 0.24 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.285 ( -10.553 10.553 19.983) 24.941 2.303 ( -9.867 9.867 23.206) 27.078 3.984 ( -22.352 22.352 29.784) 43.432 6.028 ( 1.501 -1.501 2.422) 3.221 6.196 ( 3.227 -3.227 5.685) 7.291 11.554 ( -5.275 5.275 -14.234) 16.071 ======================= Grid point 22 (14/165) ======================= q-point: ( 0.29 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.731 ( -9.492 9.492 16.266) 21.090 2.765 ( -7.972 7.972 20.285) 23.207 4.780 ( -19.694 19.694 22.471) 35.786 6.075 ( -2.092 2.092 4.262) 5.188 6.218 ( 1.082 -1.082 6.737) 6.908 11.562 ( -8.296 8.296 -11.489) 16.421 ======================= Grid point 23 (15/165) ======================= q-point: ( 0.35 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.097 ( -7.353 7.353 12.763) 16.463 3.138 ( -5.261 5.261 17.235) 18.772 5.409 ( -15.386 15.386 15.221) 26.555 6.208 ( -4.020 4.020 5.310) 7.779 6.297 ( -1.019 1.019 6.552) 6.709 11.665 ( -10.779 10.779 -9.595) 18.012 ======================= Grid point 24 (16/165) ======================= q-point: ( 0.41 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.363 ( -4.394 4.394 9.281) 11.170 3.408 ( -2.177 2.177 14.265) 14.593 5.846 ( -10.344 10.344 8.471) 16.904 6.362 ( -3.823 3.823 4.603) 7.101 6.403 ( -1.933 1.933 5.124) 5.808 11.817 ( -11.383 11.383 -9.691) 18.790 ======================= Grid point 25 (17/165) ======================= q-point: ( 0.47 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.514 ( -1.075 1.075 5.668) 5.868 3.570 ( 1.146 -1.146 11.385) 11.499 6.090 ( -5.218 5.218 2.495) 7.789 6.474 ( -2.027 2.027 2.542) 3.831 6.490 ( -1.168 1.168 2.887) 3.326 11.943 ( -9.737 9.737 -11.751) 18.102 ======================= Grid point 26 (18/165) ======================= q-point: (-0.47 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.545 ( 2.209 -2.209 1.970) 3.693 3.618 ( 4.659 -4.659 8.366) 10.650 6.149 ( -0.120 0.120 -2.852) 2.857 6.510 ( 0.486 -0.486 0.458) 0.826 6.513 ( 0.967 -0.967 0.313) 1.403 11.982 ( -6.629 6.629 -14.627) 17.374 ======================= Grid point 27 (19/165) ======================= q-point: (-0.41 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.459 ( 5.325 -5.325 -1.552) 7.689 3.546 ( 8.223 -8.223 5.092) 12.695 6.028 ( 5.204 -5.204 -7.913) 10.806 6.449 ( 3.483 -3.483 -2.237) 5.410 6.469 ( 2.934 -2.934 -0.208) 4.154 11.915 ( -3.530 3.530 -16.705) 17.435 ======================= Grid point 28 (20/165) ======================= q-point: (-0.35 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.263 ( 8.401 -8.401 -4.611) 12.744 3.355 ( 11.650 -11.650 1.836) 16.578 5.720 ( 11.011 -11.011 -12.806) 20.162 6.308 ( 5.030 -5.030 -4.354) 8.340 6.382 ( 4.726 -4.726 1.336) 6.816 11.777 ( -1.876 1.876 -16.677) 16.887 ======================= Grid point 29 (21/165) ======================= q-point: (-0.29 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.963 ( 11.592 -11.592 -7.039) 17.840 3.052 ( 14.820 -14.820 -0.783) 20.973 5.217 ( 17.226 -17.226 -17.089) 29.758 6.134 ( 4.468 -4.468 -5.477) 8.362 6.296 ( 5.451 -5.451 4.761) 9.060 11.640 ( -2.334 2.334 -14.207) 14.586 ======================= Grid point 30 (22/165) ======================= q-point: (-0.24 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.563 ( 14.774 -14.774 -8.683) 22.626 2.654 ( 17.696 -17.696 -2.262) 25.128 4.529 ( 23.359 -23.359 -19.757) 38.492 5.996 ( 1.650 -1.650 -5.174) 5.676 6.250 ( 5.034 -5.034 8.601) 11.166 11.574 ( -4.376 4.376 -10.144) 11.883 ======================= Grid point 31 (23/165) ======================= q-point: (-0.18 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.081 ( 17.583 -17.583 -9.118) 26.485 2.183 ( 20.254 -20.254 -2.600) 28.761 3.688 ( 28.909 -28.909 -19.557) 45.320 5.950 ( -2.166 2.166 -3.608) 4.733 6.261 ( 3.876 -3.876 10.639) 11.969 11.610 ( -6.571 6.571 -5.941) 11.030 ======================= Grid point 32 (24/165) ======================= q-point: (-0.12 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.547 ( 19.861 -19.861 -7.256) 29.010 1.659 ( 22.359 -22.359 -2.009) 31.685 2.753 ( 33.786 -33.786 -14.665) 49.980 6.007 ( -4.994 4.994 -1.596) 7.240 6.302 ( 2.597 -2.597 8.434) 9.199 11.727 ( -7.416 7.416 -2.608) 10.807 ======================= Grid point 33 (25/165) ======================= q-point: (-0.06 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 729 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.014 ( 21.413 -21.413 0.000) 30.283 1.109 ( 23.561 -23.561 0.000) 33.320 1.819 ( 37.628 -37.628 0.000) 53.214 6.125 ( -5.405 5.405 0.000) 7.644 6.309 ( 1.591 -1.591 0.000) 2.249 11.874 ( -6.147 6.147 0.000) 8.693 ======================= Grid point 36 (26/165) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.518 ( 0.000 -0.000 30.173) 30.173 1.518 ( 0.000 -0.000 30.173) 30.173 2.465 ( 0.000 -0.000 49.568) 49.568 6.340 ( 0.000 -0.000 2.687) 2.687 6.340 ( 0.000 -0.000 2.687) 2.687 11.494 ( -0.000 0.000 -22.518) 22.518 ======================= Grid point 37 (27/165) ======================= q-point: ( 0.18 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.912 ( -4.594 4.594 27.040) 27.810 1.925 ( -5.436 5.436 28.132) 29.164 3.151 ( -10.616 10.616 43.675) 46.183 6.284 ( 6.767 -6.767 3.853) 10.316 6.347 ( 2.228 -2.228 3.414) 4.646 11.272 ( -5.345 5.345 -26.250) 27.317 ======================= Grid point 38 (28/165) ======================= q-point: ( 0.24 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.337 ( -6.648 6.648 22.948) 24.800 2.399 ( -7.658 7.658 26.175) 28.327 3.918 ( -15.068 15.068 35.106) 41.067 6.175 ( 6.238 -6.238 5.314) 10.299 6.330 ( 2.895 -2.895 4.590) 6.151 11.135 ( -9.422 9.422 -26.629) 29.776 ======================= Grid point 39 (29/165) ======================= q-point: ( 0.29 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.743 ( -7.145 7.145 18.986) 21.507 2.866 ( -6.853 6.853 24.432) 26.284 4.639 ( -15.931 15.931 26.030) 34.426 6.143 ( 2.256 -2.256 6.438) 7.185 6.330 ( 2.077 -2.077 5.614) 6.336 11.096 ( -13.040 13.040 -24.884) 30.972 ======================= Grid point 40 (30/165) ======================= q-point: ( 0.35 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.102 ( -6.361 6.361 15.356) 17.797 3.271 ( -4.263 4.263 22.621) 23.411 5.245 ( -14.319 14.319 17.121) 26.518 6.214 ( -1.422 1.422 6.705) 7.000 6.367 ( 0.560 -0.560 5.834) 5.888 11.158 ( -16.048 16.048 -23.062) 32.356 ======================= Grid point 41 (31/165) ======================= q-point: ( 0.41 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.387 ( -4.309 4.309 11.936) 13.402 3.584 ( -0.970 0.970 20.612) 20.658 5.694 ( -11.145 11.145 8.989) 18.145 6.342 ( -2.904 2.904 5.761) 7.076 6.433 ( -0.681 0.681 5.028) 5.119 11.288 ( -17.511 17.511 -22.628) 33.545 ======================= Grid point 42 (32/165) ======================= q-point: ( 0.47 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.572 ( -1.251 1.251 8.516) 8.698 3.793 ( 2.527 -2.527 18.214) 18.562 5.971 ( -7.193 7.193 2.121) 10.391 6.462 ( -2.166 2.166 4.078) 5.100 6.504 ( -0.855 0.855 3.452) 3.657 11.423 ( -16.823 16.823 -23.805) 33.656 ======================= Grid point 43 (33/165) ======================= q-point: ( 0.53 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.640 ( 2.212 -2.212 5.038) 5.930 3.887 ( 6.124 -6.124 15.186) 17.482 6.079 ( -2.798 2.798 -3.430) 5.237 6.530 ( -0.199 0.199 2.791) 2.805 6.541 ( 0.424 -0.424 1.505) 1.620 11.500 ( -14.297 14.297 -25.581) 32.607 ======================= Grid point 44 (34/165) ======================= q-point: (-0.41 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.588 ( 5.511 -5.511 1.720) 7.981 3.859 ( 9.716 -9.716 11.654) 18.017 6.021 ( 2.090 -2.090 -8.037) 8.563 6.509 ( 2.877 -2.877 -0.512) 4.101 6.541 ( 1.981 -1.981 2.987) 4.095 11.491 ( -11.015 11.015 -26.352) 30.612 ======================= Grid point 45 (35/165) ======================= q-point: (-0.35 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.428 ( 8.479 -8.479 -1.085) 12.040 3.709 ( 13.104 -13.104 8.280) 20.297 5.794 ( 7.564 -7.564 -11.865) 15.975 6.395 ( 5.460 -5.460 -2.295) 8.055 6.517 ( 3.755 -3.755 4.780) 7.145 11.414 ( -8.298 8.298 -24.740) 27.382 ======================= Grid point 46 (36/165) ======================= q-point: (-0.29 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.173 ( 11.339 -11.339 -3.067) 16.326 3.448 ( 16.135 -16.135 5.711) 23.523 5.395 ( 13.595 -13.595 -14.331) 23.979 6.215 ( 6.683 -6.683 -3.383) 10.038 6.486 ( 4.715 -4.715 7.107) 9.746 11.325 ( -7.067 7.067 -20.258) 22.590 ======================= Grid point 47 (37/165) ======================= q-point: (-0.24 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.833 ( 14.332 -14.332 -3.945) 20.649 3.097 ( 18.749 -18.749 3.829) 26.790 4.836 ( 19.891 -19.891 -14.159) 31.492 6.030 ( 5.402 -5.402 -3.286) 8.317 6.466 ( 4.664 -4.664 8.270) 10.578 11.292 ( -7.333 7.333 -13.598) 17.101 ======================= Grid point 48 (38/165) ======================= q-point: (-0.18 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.421 ( 17.252 -17.252 -3.238) 24.612 2.669 ( 20.850 -20.850 1.894) 29.547 4.159 ( 25.929 -25.929 -9.782) 37.951 5.911 ( 1.811 -1.811 -1.944) 3.216 6.455 ( 3.862 -3.862 6.344) 8.372 11.357 ( -8.199 8.199 -6.263) 13.178 ======================= Grid point 49 (39/165) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 729 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.971 ( 19.423 -19.423 0.000) 27.468 2.177 ( 22.230 -22.230 0.000) 31.438 3.432 ( 31.036 -31.036 0.000) 43.892 5.907 ( -2.355 2.355 0.000) 3.330 6.417 ( 3.007 -3.007 0.000) 4.253 11.518 ( -8.494 8.494 0.000) 12.012 ======================= Grid point 54 (40/165) ======================= q-point: ( 0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.173 ( 0.000 -0.000 26.028) 26.028 2.173 ( 0.000 -0.000 26.028) 26.028 3.551 ( 0.000 -0.000 43.490) 43.490 6.410 ( 0.000 -0.000 3.185) 3.185 6.410 ( 0.000 -0.000 3.185) 3.185 10.857 ( -0.000 0.000 -31.964) 31.964 ======================= Grid point 55 (41/165) ======================= q-point: ( 0.24 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.496 ( -2.941 2.941 23.023) 23.396 2.532 ( -5.656 5.656 23.937) 25.238 4.104 ( -5.960 5.960 37.796) 38.724 6.378 ( 5.332 -5.332 4.068) 8.568 6.429 ( 1.485 -1.485 3.542) 4.117 10.559 ( -7.903 7.903 -34.628) 36.387 ======================= Grid point 56 (42/165) ======================= q-point: ( 0.29 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.833 ( -4.558 4.558 19.489) 20.528 2.970 ( -8.150 8.150 22.685) 25.445 4.672 ( -8.774 8.774 29.299) 31.818 6.304 ( 4.987 -4.987 5.408) 8.887 6.434 ( 1.791 -1.791 4.153) 4.864 10.418 ( -14.380 14.380 -34.548) 40.089 ======================= Grid point 57 (43/165) ======================= q-point: ( 0.35 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.153 ( -5.053 5.053 16.091) 17.606 3.413 ( -6.981 6.981 22.213) 24.308 5.172 ( -9.590 9.590 19.385) 23.658 6.294 ( 1.629 -1.629 6.278) 6.687 6.448 ( 1.171 -1.171 4.439) 4.738 10.414 ( -18.892 18.892 -33.281) 42.678 ======================= Grid point 58 (44/165) ======================= q-point: ( 0.41 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.433 ( -4.279 4.279 12.946) 14.291 3.793 ( -3.440 3.440 21.857) 22.392 5.558 ( -9.107 9.107 9.339) 15.909 6.367 ( -1.100 1.100 6.598) 6.779 6.482 ( 0.221 -0.221 4.048) 4.060 10.505 ( -21.455 21.455 -32.530) 44.484 ======================= Grid point 59 (45/165) ======================= q-point: ( 0.47 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.642 ( -2.088 2.088 9.886) 10.318 4.071 ( 0.991 -0.991 20.708) 20.756 5.812 ( -7.684 7.684 0.912) 10.905 6.478 ( -1.547 1.547 6.431) 6.793 6.527 ( -0.409 0.409 3.064) 3.118 10.635 ( -21.929 21.929 -32.793) 45.135 ======================= Grid point 60 (46/165) ======================= q-point: ( 0.53 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.751 ( 1.188 -1.188 6.768) 6.974 4.223 ( 5.417 -5.417 18.167) 19.716 5.938 ( -5.141 5.141 -4.940) 8.790 6.564 ( -0.090 0.090 1.796) 1.800 6.575 ( -0.287 0.287 6.294) 6.307 10.747 ( -20.465 20.465 -33.144) 44.002 ======================= Grid point 61 (47/165) ======================= q-point: (-0.41 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.743 ( 4.749 -4.749 3.733) 7.684 4.241 ( 9.434 -9.434 14.603) 19.780 5.934 ( -1.292 1.292 -8.791) 8.978 6.563 ( 1.580 -1.580 0.478) 2.285 6.637 ( 1.489 -1.489 6.912) 7.226 10.812 ( -17.702 17.702 -31.899) 40.549 ======================= Grid point 62 (48/165) ======================= q-point: (-0.35 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.622 ( 7.920 -7.920 1.159) 11.260 4.129 ( 12.880 -12.880 11.023) 21.291 5.791 ( 3.606 -3.606 -11.067) 12.186 6.494 ( 4.288 -4.288 -0.713) 6.106 6.669 ( 3.086 -3.086 7.755) 8.898 10.838 ( -14.564 14.564 -27.577) 34.420 ======================= Grid point 63 (49/165) ======================= q-point: (-0.29 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.409 ( 10.573 -10.573 -0.558) 14.963 3.904 ( 15.754 -15.754 7.745) 23.588 5.512 ( 9.178 -9.178 -11.028) 17.032 6.349 ( 6.834 -6.834 -1.449) 9.773 6.674 ( 4.103 -4.103 7.399) 9.404 10.865 ( -11.899 11.899 -19.788) 25.975 ======================= Grid point 64 (50/165) ======================= q-point: (-0.24 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.124 ( 12.997 -12.997 -1.077) 18.412 3.579 ( 18.098 -18.098 4.074) 25.916 5.119 ( 15.139 -15.139 -7.460) 22.672 6.160 ( 7.639 -7.639 -1.279) 10.878 6.648 ( 4.303 -4.303 4.886) 7.804 10.947 ( -10.119 10.119 -9.737) 17.309 ======================= Grid point 65 (51/165) ======================= q-point: (-0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 729 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.786 ( 15.375 -15.375 0.000) 21.743 3.160 ( 19.868 -19.868 0.000) 28.098 4.651 ( 20.995 -20.995 0.000) 29.691 5.990 ( 5.750 -5.750 0.000) 8.132 6.582 ( 3.988 -3.988 0.000) 5.640 11.114 ( -9.077 9.077 0.000) 12.837 ======================= Grid point 72 (52/165) ======================= q-point: ( 0.24 0.24 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.721 ( 0.000 -0.000 21.050) 21.050 2.721 ( 0.000 -0.000 21.050) 21.050 4.473 ( 0.000 -0.000 35.591) 35.591 6.483 ( 0.000 -0.000 3.032) 3.032 6.483 ( 0.000 -0.000 3.032) 3.032 10.028 ( -0.000 0.000 -38.726) 38.726 ======================= Grid point 73 (53/165) ======================= q-point: ( 0.29 0.24 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.976 ( -2.130 2.130 18.157) 18.405 3.031 ( -6.522 6.522 18.936) 21.063 4.891 ( -2.667 2.667 29.559) 29.798 6.467 ( 3.927 -3.927 3.443) 6.534 6.506 ( 0.887 -0.887 3.020) 3.270 9.687 ( -9.962 9.962 -39.690) 42.116 ======================= Grid point 74 (54/165) ======================= q-point: ( 0.35 0.24 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.236 ( -3.509 3.509 15.143) 15.935 3.445 ( -9.991 9.991 18.049) 22.922 5.258 ( -3.388 3.388 20.663) 21.211 6.421 ( 3.358 -3.358 4.784) 6.741 6.519 ( 1.029 -1.029 3.086) 3.412 9.557 ( -17.584 17.584 -38.724) 46.021 ======================= Grid point 75 (55/165) ======================= q-point: ( 0.41 0.24 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.485 ( -3.959 3.959 12.338) 13.549 3.886 ( -9.170 9.170 18.311) 22.438 5.517 ( -3.601 3.601 9.750) 11.000 6.443 ( 0.624 -0.624 7.072) 7.126 6.533 ( 0.644 -0.644 2.836) 2.979 9.579 ( -22.002 22.002 -37.676) 48.864 ======================= Grid point 76 (56/165) ======================= q-point: ( 0.47 0.24 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.697 ( -3.062 3.062 9.689) 10.613 4.270 ( -4.750 4.750 18.825) 19.988 5.663 ( -4.615 4.615 -0.253) 6.531 6.543 ( -0.700 0.700 9.060) 9.114 6.554 ( 0.075 -0.075 2.211) 2.213 9.682 ( -23.956 23.956 -37.255) 50.356 ======================= Grid point 77 (57/165) ======================= q-point: ( 0.53 0.24 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.840 ( -0.623 0.623 7.010) 7.065 4.525 ( 1.519 -1.519 18.009) 18.137 5.738 ( -5.518 5.518 -6.825) 10.367 6.578 ( -0.231 0.231 1.424) 1.461 6.667 ( -0.074 0.074 10.114) 10.115 9.815 ( -24.089 24.089 -36.331) 49.805 ======================= Grid point 78 (58/165) ======================= q-point: (-0.41 0.24 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.881 ( 2.841 -2.841 4.323) 5.902 4.614 ( 7.328 -7.328 15.113) 18.325 5.758 ( -4.335 4.335 -9.929) 11.669 6.591 ( 0.359 -0.359 0.672) 0.842 6.773 ( 1.407 -1.407 10.537) 10.723 9.957 ( -22.778 22.778 -32.703) 45.905 ======================= Grid point 79 (59/165) ======================= q-point: (-0.35 0.24 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.810 ( 6.340 -6.340 1.972) 9.180 4.544 ( 11.522 -11.522 10.913) 19.611 5.702 ( -0.766 0.766 -9.950) 10.008 6.567 ( 2.266 -2.266 0.033) 3.205 6.839 ( 2.940 -2.940 9.169) 10.068 10.122 ( -20.275 20.275 -24.666) 37.823 ======================= Grid point 80 (60/165) ======================= q-point: (-0.29 0.24 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.641 ( 9.182 -9.182 0.406) 12.991 4.338 ( 14.430 -14.430 5.729) 21.196 5.565 ( 4.174 -4.174 -6.492) 8.774 6.481 ( 5.039 -5.039 -0.318) 7.134 6.843 ( 3.964 -3.964 5.244) 7.677 10.335 ( -16.928 16.928 -12.743) 27.121 ======================= Grid point 81 (61/165) ======================= q-point: (-0.24 0.24 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 729 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.402 ( 11.305 -11.305 0.000) 15.988 4.010 ( 16.558 -16.558 0.000) 23.417 5.365 ( 9.689 -9.689 0.000) 13.702 6.332 ( 7.329 -7.329 0.000) 10.364 6.777 ( 4.271 -4.271 0.000) 6.041 10.614 ( -13.346 13.346 0.000) 18.875 ======================= Grid point 90 (62/165) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.150 ( 0.000 -0.000 15.789) 15.789 3.150 ( 0.000 -0.000 15.789) 15.789 5.192 ( 0.000 -0.000 25.938) 25.938 6.548 ( 0.000 -0.000 2.435) 2.435 6.548 ( 0.000 -0.000 2.435) 2.435 9.092 ( -0.000 0.000 -40.805) 40.805 ======================= Grid point 91 (63/165) ======================= q-point: ( 0.35 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.339 ( -1.802 1.802 13.124) 13.370 3.412 ( -7.642 7.642 13.774) 17.508 5.460 ( 0.041 -0.041 18.889) 18.889 6.540 ( 2.532 -2.532 3.037) 4.696 6.567 ( 0.537 -0.537 2.177) 2.305 8.758 ( -10.954 10.954 -39.025) 41.987 ======================= Grid point 92 (64/165) ======================= q-point: ( 0.41 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.535 ( -3.124 3.124 10.594) 11.478 3.806 ( -12.346 12.346 12.997) 21.766 5.607 ( 1.325 -1.325 8.932) 9.127 6.546 ( 1.035 -1.035 6.495) 6.658 6.576 ( 0.669 -0.669 1.893) 2.116 8.664 ( -18.116 18.116 -36.941) 44.955 ======================= Grid point 93 (65/165) ======================= q-point: ( 0.47 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.725 ( -3.525 3.525 8.262) 9.650 4.255 ( -12.408 12.408 13.263) 21.997 5.621 ( 1.231 -1.231 -0.148) 1.747 6.582 ( 0.463 -0.463 1.430) 1.573 6.646 ( -0.659 0.659 10.572) 10.612 8.709 ( -21.822 21.822 -36.115) 47.504 ======================= Grid point 94 (66/165) ======================= q-point: ( 0.53 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.880 ( -2.449 2.449 5.966) 6.898 4.657 ( -7.601 7.601 14.248) 17.849 5.572 ( -0.778 0.778 -6.672) 6.762 6.589 ( 0.058 -0.058 0.897) 0.901 6.799 ( -0.325 0.325 12.953) 12.961 8.830 ( -24.035 24.035 -34.718) 48.588 ======================= Grid point 95 (67/165) ======================= q-point: ( 0.59 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.964 ( 0.202 -0.202 3.625) 3.636 4.904 ( 1.589 -1.589 14.736) 14.906 5.522 ( -4.342 4.342 -11.231) 12.800 6.599 ( -0.143 0.143 0.457) 0.499 6.941 ( 1.330 -1.330 12.467) 12.608 9.031 ( -25.336 25.336 -28.628) 45.863 ======================= Grid point 96 (68/165) ======================= q-point: (-0.35 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.949 ( 3.677 -3.677 1.482) 5.407 4.907 ( 9.665 -9.665 8.814) 16.264 5.526 ( -5.383 5.383 -7.973) 11.024 6.600 ( 0.553 -0.553 0.141) 0.794 7.008 ( 3.035 -3.035 7.268) 8.440 9.355 ( -24.729 24.729 -15.683) 38.327 ======================= Grid point 97 (69/165) ======================= q-point: (-0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 729 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.833 ( 6.881 -6.881 0.000) 9.731 4.691 ( 12.692 -12.692 0.000) 17.949 5.561 ( -1.130 1.130 0.000) 1.598 6.567 ( 2.492 -2.492 0.000) 3.524 6.968 ( 3.836 -3.836 0.000) 5.425 9.807 ( -21.602 21.602 0.000) 30.550 ======================= Grid point 108 (70/165) ======================= q-point: ( 0.35 0.35 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.457 ( 0.000 -0.000 10.706) 10.706 3.457 ( 0.000 -0.000 10.706) 10.706 5.659 ( 0.000 -0.000 13.637) 13.637 6.595 ( 0.000 -0.000 1.676) 1.676 6.595 ( 0.000 -0.000 1.676) 1.676 8.194 ( -0.000 0.000 -34.717) 34.717 ======================= Grid point 109 (71/165) ======================= q-point: ( 0.41 0.35 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.588 ( -1.751 1.751 8.348) 8.707 3.674 ( -8.750 8.750 8.827) 15.201 5.744 ( 2.449 -2.449 5.234) 6.276 6.608 ( 0.415 -0.415 1.322) 1.447 6.618 ( -0.417 0.417 3.772) 3.818 7.942 ( -9.457 9.457 -29.472) 32.365 ======================= Grid point 110 (72/165) ======================= q-point: ( 0.47 0.35 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.730 ( -3.095 3.095 6.191) 7.582 4.048 ( -14.513 14.513 7.803) 21.957 5.684 ( 3.877 -3.877 -1.241) 5.622 6.608 ( 0.602 -0.602 0.929) 1.261 6.731 ( -2.694 2.694 9.160) 9.921 7.895 ( -14.441 14.441 -28.188) 34.809 ======================= Grid point 111 (73/165) ======================= q-point: ( 0.53 0.35 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.868 ( -3.431 3.431 4.121) 6.366 4.495 ( -15.706 15.706 7.185) 23.344 5.562 ( 4.049 -4.049 -3.624) 6.776 6.604 ( 0.471 -0.471 0.522) 0.846 6.934 ( -2.315 2.315 14.200) 14.573 7.946 ( -18.858 18.858 -28.669) 39.156 ======================= Grid point 112 (74/165) ======================= q-point: ( 0.59 0.35 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.973 ( -2.210 2.210 2.012) 3.717 4.918 ( -13.009 13.009 7.328) 19.804 5.408 ( 4.736 -4.736 -5.717) 8.806 6.601 ( 0.081 -0.081 0.209) 0.238 7.113 ( 1.157 -1.157 11.607) 11.722 8.156 ( -24.754 24.754 -19.828) 40.233 ======================= Grid point 113 (75/165) ======================= q-point: (-0.35 0.35 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 729 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.007 ( 0.469 -0.469 0.000) 0.663 5.189 ( 8.768 -8.768 0.000) 12.400 5.272 ( -11.105 11.105 0.000) 15.705 6.604 ( -0.119 0.119 0.000) 0.168 7.127 ( 2.963 -2.963 0.000) 4.190 8.651 ( -26.893 26.893 0.000) 38.032 ======================= Grid point 126 (76/165) ======================= q-point: ( 0.41 0.41 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.651 ( 0.000 -0.000 6.090) 6.090 3.651 ( 0.000 -0.000 6.090) 6.090 5.804 ( -0.000 0.000 -0.870) 0.870 6.626 ( 0.000 -0.000 0.950) 0.950 6.626 ( 0.000 -0.000 0.950) 0.950 7.564 ( -0.000 0.000 -18.150) 18.150 ======================= Grid point 127 (77/165) ======================= q-point: ( 0.47 0.41 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.731 ( -1.807 1.807 4.008) 4.753 3.825 ( -9.568 9.568 4.267) 14.188 5.735 ( 2.599 -2.599 -4.076) 5.489 6.630 ( 0.421 -0.421 0.605) 0.849 6.703 ( -5.328 5.328 2.994) 8.108 7.444 ( -3.668 3.668 -13.134) 14.121 ======================= Grid point 128 (78/165) ======================= q-point: ( 0.53 0.41 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.825 ( -3.162 3.162 2.026) 4.909 4.169 ( -15.821 15.821 2.596) 22.524 5.623 ( 3.554 -3.554 -2.354) 5.549 6.622 ( 0.641 -0.641 0.266) 0.945 6.954 ( -10.267 10.267 9.183) 17.180 7.382 ( -4.781 4.781 -15.252) 16.683 ======================= Grid point 129 (79/165) ======================= q-point: (-0.41 -0.59 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 729 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.916 ( -3.431 3.431 0.000) 4.853 4.581 ( -17.359 17.359 0.000) 24.550 5.510 ( 5.096 -5.096 0.000) 7.208 6.609 ( 0.498 -0.498 0.000) 0.704 7.241 ( 1.901 -1.901 0.000) 2.688 7.468 ( -22.083 22.083 0.000) 31.230 ======================= Grid point 145 (80/165) ======================= q-point: ( 0.47 0.47 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.744 ( 0.000 -0.000 1.961) 1.961 3.744 ( 0.000 -0.000 1.961) 1.961 5.711 ( -0.000 0.000 -4.011) 4.011 6.640 ( 0.000 -0.000 0.305) 0.305 6.640 ( 0.000 -0.000 0.305) 0.305 7.330 ( -0.000 0.000 -3.796) 3.796 ======================= Grid point 146 (81/165) ======================= q-point: (-0.47 -0.53 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 729 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.777 ( -1.842 1.842 0.000) 2.605 3.874 ( -9.870 9.870 0.000) 13.958 5.667 ( 1.671 -1.671 0.000) 2.364 6.637 ( 0.440 -0.440 0.000) 0.622 6.739 ( -8.299 8.299 0.000) 11.736 7.301 ( 0.668 -0.668 0.000) 0.944 ======================= Grid point 330 (82/165) ======================= q-point: ( 0.18 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.618 ( 0.000 9.778 27.808) 29.477 1.717 ( 0.000 15.848 27.076) 31.373 2.773 ( 0.000 23.611 42.283) 48.429 6.111 ( -0.000 -13.894 2.891) 14.191 6.361 ( 0.000 1.723 2.772) 3.264 11.570 ( -0.000 3.157 -19.341) 19.597 ======================= Grid point 331 (83/165) ======================= q-point: ( 0.24 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.080 ( -4.870 11.327 24.349) 27.292 2.216 ( -0.429 17.225 24.501) 29.953 3.571 ( -10.761 23.378 35.324) 43.705 6.010 ( -1.096 -10.413 4.130) 11.256 6.376 ( 7.163 2.736 3.664) 8.498 11.406 ( -5.010 3.413 -19.812) 20.719 ======================= Grid point 332 (84/165) ======================= q-point: ( 0.29 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.537 ( -6.074 10.830 20.426) 23.904 2.686 ( -0.100 15.903 22.436) 27.501 4.353 ( -15.456 20.898 27.497) 37.838 6.006 ( -2.832 -4.124 5.863) 7.707 6.365 ( 8.930 3.701 4.832) 10.807 11.319 ( -10.577 4.485 -18.325) 21.628 ======================= Grid point 333 (85/165) ======================= q-point: ( 0.35 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.937 ( -5.515 9.118 16.552) 19.685 3.100 ( 1.032 13.152 20.368) 24.267 5.033 ( -15.945 16.978 19.559) 30.415 6.109 ( -3.947 1.497 7.005) 8.179 6.377 ( 7.146 4.236 5.485) 9.955 11.333 ( -16.036 5.861 -16.443) 23.704 ======================= Grid point 334 (86/165) ======================= q-point: ( 0.41 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.256 ( -3.941 6.593 13.062) 15.153 3.434 ( 3.283 9.955 17.979) 20.811 5.561 ( -13.679 12.215 12.001) 21.916 6.272 ( -3.721 4.289 6.546) 8.665 6.423 ( 4.091 3.983 5.133) 7.678 11.432 ( -20.201 6.291 -15.681) 26.336 ======================= Grid point 335 (87/165) ======================= q-point: ( 0.47 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.481 ( -1.353 3.844 9.684) 10.507 3.668 ( 6.355 6.362 15.371) 17.808 5.911 ( -9.917 7.243 5.272) 13.364 6.424 ( -2.246 4.040 4.560) 6.493 6.484 ( 1.598 2.764 3.850) 5.002 11.561 ( -22.012 4.915 -16.729) 28.081 ======================= Grid point 336 (88/165) ======================= q-point: ( 0.53 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.598 ( 2.127 1.245 6.006) 6.492 3.788 ( 9.622 2.212 12.623) 16.026 6.084 ( -5.469 2.387 -0.490) 5.987 6.512 ( -0.037 1.770 2.081) 2.732 6.528 ( 0.781 0.811 2.099) 2.382 11.648 ( -21.330 1.861 -19.069) 28.672 ======================= Grid point 348 (89/165) ======================= q-point: ( 0.24 0.18 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.247 ( 0.000 6.398 25.712) 26.496 2.325 ( 0.000 12.367 24.698) 27.622 3.728 ( 0.000 14.295 39.090) 41.621 6.213 ( -0.000 -13.361 5.222) 14.345 6.433 ( 0.000 1.911 3.289) 3.804 11.000 ( -0.000 9.696 -29.349) 30.910 ======================= Grid point 349 (90/165) ======================= q-point: ( 0.29 0.18 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.631 ( -2.353 8.072 22.461) 23.983 2.768 ( -1.918 14.052 22.611) 26.690 4.354 ( -7.089 14.621 31.420) 35.373 6.147 ( -0.643 -9.589 6.722) 11.728 6.465 ( 5.588 2.918 3.799) 7.361 10.826 ( -7.576 12.168 -29.651) 32.934 ======================= Grid point 350 (91/165) ======================= q-point: ( 0.35 0.18 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.995 ( -2.545 8.286 18.548) 20.474 3.205 ( -1.866 12.158 21.775) 25.009 4.938 ( -10.810 13.279 22.384) 28.182 6.171 ( -1.880 -3.104 7.498) 8.330 6.475 ( 6.987 3.605 4.387) 9.004 10.770 ( -14.994 13.551 -28.525) 34.959 ======================= Grid point 351 (92/165) ======================= q-point: ( 0.41 0.18 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.307 ( -2.055 7.040 14.956) 16.657 3.586 ( 0.367 8.644 21.006) 22.718 5.419 ( -11.638 10.881 13.204) 20.692 6.279 ( -2.502 1.844 7.125) 7.773 6.494 ( 5.714 3.644 4.392) 8.076 10.816 ( -21.057 13.867 -27.643) 37.414 ======================= Grid point 352 (93/165) ======================= q-point: ( 0.47 0.18 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.547 ( -0.543 4.702 11.631) 12.557 3.877 ( 3.875 4.703 19.698) 20.619 5.762 ( -10.322 7.840 4.974) 13.884 6.415 ( -1.932 3.384 5.800) 6.987 6.526 ( 3.538 2.917 3.683) 5.881 10.920 ( -24.817 12.686 -27.947) 39.469 ======================= Grid point 353 (94/165) ======================= q-point: ( 0.53 0.18 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.692 ( 2.251 1.809 8.249) 8.740 4.056 ( 7.807 0.509 17.459) 19.131 5.956 ( -7.587 4.333 -1.560) 8.876 6.523 ( -0.433 2.134 4.437) 4.943 6.558 ( 1.938 1.434 2.455) 3.440 11.018 ( -25.909 9.923 -29.117) 40.218 ======================= Grid point 354 (95/165) ======================= q-point: (-0.41 0.18 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.725 ( 5.869 -1.160 4.807) 7.675 4.109 ( 11.468 -3.911 14.217) 18.680 6.003 ( -3.685 0.386 -6.358) 7.359 6.560 ( 2.098 -0.856 1.048) 2.496 6.578 ( 1.196 -0.219 4.011) 4.191 11.065 ( -24.831 6.121 -29.840) 39.300 ======================= Grid point 355 (96/165) ======================= q-point: (-0.35 0.18 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.642 ( 9.529 -3.902 1.712) 10.438 4.031 ( 14.443 -8.255 10.538) 19.692 5.902 ( 1.510 -3.901 -9.844) 10.696 6.503 ( 3.878 -3.533 -0.661) 5.288 6.592 ( 2.684 -2.464 5.244) 6.386 11.048 ( -22.739 2.222 -28.564) 36.577 ======================= Grid point 356 (97/165) ======================= q-point: (-0.29 0.18 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.458 ( 12.835 -6.330 -0.586) 14.323 3.832 ( 16.704 -12.219 7.261) 21.933 5.649 ( 7.933 -8.379 -11.912) 16.584 6.374 ( 6.367 -5.460 -1.906) 8.601 6.586 ( 3.782 -3.964 6.809) 8.739 10.997 ( -20.920 -0.857 -24.279) 32.060 ======================= Grid point 357 (98/165) ======================= q-point: (-0.24 0.18 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.189 ( 15.959 -8.547 -1.852) 18.198 3.534 ( 18.474 -15.638 4.612) 24.640 5.251 ( 15.304 -12.898 -11.627) 23.147 6.200 ( 8.102 -4.949 -2.294) 9.767 6.572 ( 4.261 -4.492 7.281) 9.557 10.971 ( -20.177 -2.649 -17.079) 26.567 ======================= Grid point 358 (99/165) ======================= q-point: (-0.18 0.18 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.850 ( 19.137 -10.601 -1.873) 21.957 3.151 ( 20.114 -18.138 2.150) 27.170 4.736 ( 23.045 -17.217 -7.813) 29.808 6.043 ( 8.072 -1.066 -1.540) 8.287 6.548 ( 4.025 -4.110 5.288) 7.813 11.022 ( -20.401 -3.333 -8.273) 22.265 ======================= Grid point 359 (100/165) ======================= q-point: (-0.12 0.18 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.464 ( 22.126 -11.979 -0.000) 25.160 2.701 ( 22.107 -18.890 -0.000) 29.079 4.153 ( 30.149 -20.967 -0.000) 36.723 5.971 ( 6.399 5.119 -0.000) 8.194 6.495 ( 3.577 -3.343 -0.000) 4.896 11.175 ( -20.688 -3.466 0.000) 20.976 ======================= Grid point 366 (101/165) ======================= q-point: ( 0.29 0.24 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.798 ( 0.000 6.091 21.564) 22.408 2.851 ( 0.000 10.679 20.400) 23.026 4.565 ( 0.000 7.577 32.466) 33.338 6.334 ( -0.000 -10.233 4.936) 11.361 6.509 ( 0.000 2.116 3.134) 3.781 10.226 ( -0.000 14.651 -36.656) 39.476 ======================= Grid point 367 (102/165) ======================= q-point: ( 0.35 0.24 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.107 ( 0.957 8.006 18.328) 20.023 3.255 ( -5.758 12.247 19.137) 23.439 5.008 ( -3.870 7.157 24.364) 25.686 6.297 ( -0.511 -6.721 6.002) 9.026 6.548 ( 4.354 3.105 3.232) 6.249 10.050 ( -9.667 18.314 -36.500) 41.965 ======================= Grid point 368 (103/165) ======================= q-point: ( 0.41 0.24 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.386 ( 0.661 8.095 14.925) 16.992 3.684 ( -5.978 10.378 19.219) 22.645 5.372 ( -6.161 6.189 14.397) 16.839 6.336 ( -1.353 -1.401 6.837) 7.109 6.564 ( 5.654 3.563 3.304) 7.455 10.016 ( -18.161 19.372 -35.704) 44.496 ======================= Grid point 369 (104/165) ======================= q-point: ( 0.47 0.24 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.621 ( 0.782 6.591 11.878) 13.607 4.060 ( -2.616 6.267 19.455) 20.606 5.627 ( -7.426 5.562 4.363) 10.253 6.441 ( -1.578 1.603 7.203) 7.546 6.580 ( 4.917 3.304 3.094) 6.683 10.074 ( -24.200 18.607 -35.403) 46.746 ======================= Grid point 370 (105/165) ======================= q-point: ( 0.53 0.24 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.788 ( 2.250 3.884 8.944) 10.007 4.327 ( 2.648 1.174 18.576) 18.801 5.780 ( -7.760 4.761 -3.360) 9.704 6.557 ( -0.729 1.598 5.944) 6.198 6.601 ( 3.370 2.239 3.783) 5.539 10.170 ( -27.467 16.452 -35.397) 47.729 ======================= Grid point 371 (106/165) ======================= q-point: ( 0.59 0.24 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.859 ( 5.153 0.567 6.002) 7.931 4.450 ( 7.937 -4.071 15.802) 18.146 5.842 ( -6.400 2.795 -7.945) 10.578 6.596 ( 1.849 0.712 1.133) 2.282 6.666 ( 1.205 -0.327 8.108) 8.203 10.263 ( -28.266 13.241 -34.262) 46.349 ======================= Grid point 372 (107/165) ======================= q-point: (-0.35 0.24 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.819 ( 8.742 -2.605 3.270) 9.690 4.418 ( 11.767 -8.981 11.905) 18.996 5.805 ( -2.600 -0.333 -10.017) 10.354 6.572 ( 2.820 -1.760 0.152) 3.327 6.729 ( 2.132 -2.419 8.664) 9.244 10.341 ( -27.320 9.375 -30.221) 41.804 ======================= Grid point 373 (108/165) ======================= q-point: (-0.29 0.24 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.676 ( 12.136 -5.165 1.129) 13.238 4.253 ( 14.062 -13.247 7.972) 20.899 5.660 ( 3.204 -4.089 -9.696) 11.000 6.488 ( 4.937 -4.577 -0.574) 6.757 6.758 ( 3.119 -3.955 7.806) 9.290 10.425 ( -25.503 5.329 -22.302) 34.295 ======================= Grid point 374 (109/165) ======================= q-point: (-0.24 0.24 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.451 ( 14.940 -7.183 -0.081) 16.578 3.975 ( 15.716 -16.531 3.971) 23.152 5.416 ( 10.038 -8.214 -6.329) 14.432 6.342 ( 7.352 -6.267 -0.743) 9.689 6.742 ( 3.705 -4.586 4.753) 7.573 10.552 ( -23.562 1.605 -11.332) 26.195 ======================= Grid point 375 (110/165) ======================= q-point: (-0.18 0.24 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.168 ( 17.233 -9.017 -0.000) 19.449 3.600 ( 17.627 -18.322 0.000) 25.425 5.099 ( 16.975 -12.694 -0.000) 21.196 6.172 ( 8.669 -5.229 -0.000) 10.124 6.674 ( 3.824 -4.437 0.000) 5.858 10.752 ( -21.899 -1.353 0.000) 21.941 ======================= Grid point 384 (111/165) ======================= q-point: ( 0.35 0.29 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.244 ( 0.000 7.257 16.762) 18.266 3.268 ( 0.000 9.814 15.460) 18.312 5.219 ( 0.000 2.247 23.346) 23.453 6.437 ( -0.000 -7.229 4.060) 8.291 6.575 ( 0.000 2.300 2.519) 3.411 9.327 ( -0.000 17.792 -39.802) 43.598 ======================= Grid point 385 (112/165) ======================= q-point: ( 0.41 0.29 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.477 ( 3.650 8.979 13.455) 16.583 3.652 ( -9.774 12.079 14.974) 21.579 5.463 ( -1.076 0.604 14.223) 14.277 6.431 ( -0.673 -3.719 5.986) 7.079 6.613 ( 3.595 3.266 2.394) 5.415 9.166 ( -10.830 21.173 -38.652) 45.382 ======================= Grid point 386 (113/165) ======================= q-point: ( 0.47 0.29 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.684 ( 2.628 8.512 10.706) 13.928 4.087 ( -10.454 10.964 15.270) 21.510 5.587 ( -1.848 0.129 4.050) 4.454 6.506 ( -1.256 -0.150 7.977) 8.077 6.631 ( 4.762 3.564 2.815) 6.580 9.150 ( -19.412 21.360 -37.753) 47.522 ======================= Grid point 387 (114/165) ======================= q-point: ( 0.53 0.29 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.855 ( 2.526 6.609 8.184) 10.818 4.475 ( -6.432 6.262 15.953) 18.305 5.623 ( -3.702 1.396 -4.254) 5.809 6.597 ( 1.362 1.745 3.654) 4.272 6.680 ( 1.920 1.939 8.463) 8.892 9.219 ( -25.152 20.180 -36.939) 49.034 ======================= Grid point 388 (115/165) ======================= q-point: ( 0.59 0.29 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.959 ( 4.115 3.576 5.692) 7.882 4.725 ( 1.159 -1.001 15.485) 15.561 5.623 ( -6.332 2.939 -9.579) 11.853 6.617 ( 2.384 1.874 0.970) 3.184 6.798 ( 0.861 -0.483 11.464) 11.506 9.341 ( -28.531 18.374 -34.107) 48.114 ======================= Grid point 389 (116/165) ======================= q-point: (-0.35 0.29 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.967 ( 7.157 0.124 3.269) 7.869 4.775 ( 7.949 -8.328 11.866) 16.534 5.618 ( -6.354 3.048 -10.218) 12.412 6.612 ( 2.235 0.319 0.336) 2.282 6.894 ( 1.873 -2.642 10.390) 10.883 9.524 ( -29.869 15.708 -26.613) 42.978 ======================= Grid point 390 (117/165) ======================= q-point: (-0.29 0.29 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.873 ( 10.540 -2.971 1.219) 11.019 4.637 ( 11.190 -13.254 5.889) 18.319 5.594 ( -1.988 0.607 -6.246) 6.583 6.572 ( 3.221 -2.246 -0.023) 3.927 6.923 ( 2.921 -4.171 5.934) 7.819 9.789 ( -29.159 11.712 -14.111) 34.446 ======================= Grid point 391 (118/165) ======================= q-point: (-0.24 0.29 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.690 ( 13.230 -5.374 -0.000) 14.280 4.358 ( 13.220 -15.806 0.000) 20.605 5.529 ( 4.087 -3.488 -0.000) 5.373 6.480 ( 5.299 -4.945 -0.000) 7.248 6.868 ( 3.471 -4.686 0.000) 5.832 10.141 ( -26.762 6.673 0.000) 27.581 ======================= Grid point 402 (119/165) ======================= q-point: ( 0.41 0.35 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.570 ( 0.000 9.376 10.547) 14.112 3.576 ( 0.000 9.138 11.811) 14.934 5.626 ( 0.000 -2.536 11.162) 11.446 6.535 ( 0.000 -3.564 4.690) 5.891 6.624 ( 0.000 2.440 1.734) 2.994 8.428 ( -0.000 17.877 -36.131) 40.312 ======================= Grid point 403 (120/165) ======================= q-point: ( 0.47 0.35 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.734 ( 4.844 9.773 8.629) 13.908 3.947 ( -12.541 13.359 10.311) 21.025 5.656 ( 1.076 -4.312 2.617) 5.157 6.590 ( -0.052 -0.027 7.030) 7.030 6.666 ( 1.698 3.185 3.003) 4.695 8.306 ( -10.395 19.586 -34.064) 40.645 ======================= Grid point 404 (121/165) ======================= q-point: ( 0.53 0.35 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.883 ( 3.502 8.967 6.388) 11.553 4.385 ( -14.439 13.133 10.129) 21.991 5.586 ( 1.338 -3.991 -3.082) 5.217 6.634 ( 3.627 2.514 1.888) 4.800 6.782 ( -1.242 1.836 11.344) 11.558 8.312 ( -18.369 19.603 -33.283) 42.772 ======================= Grid point 405 (122/165) ======================= q-point: ( 0.59 0.35 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.999 ( 3.425 6.840 4.198) 8.726 4.792 ( -11.147 8.779 11.114) 18.023 5.471 ( 0.228 -3.143 -7.658) 8.281 6.634 ( 3.574 2.616 0.650) 4.477 6.954 ( -0.268 -0.292 13.606) 13.612 8.424 ( -24.959 20.291 -29.667) 43.758 ======================= Grid point 406 (123/165) ======================= q-point: (-0.35 0.35 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.049 ( 5.144 3.671 1.988) 6.624 5.053 ( 0.862 -3.363 12.893) 13.352 5.365 ( -6.465 2.991 -11.902) 13.871 6.629 ( 2.689 1.871 0.217) 3.283 7.063 ( 1.719 -2.969 8.760) 9.408 8.701 ( -29.831 20.345 -17.352) 40.061 ======================= Grid point 407 (124/165) ======================= q-point: (-0.29 0.35 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.006 ( 7.958 0.141 -0.000) 7.959 4.943 ( 9.006 -12.327 0.000) 15.266 5.462 ( -7.611 5.480 0.000) 9.379 6.615 ( 2.345 0.209 -0.000) 2.354 7.044 ( 2.699 -4.149 0.000) 4.949 9.179 ( -31.060 17.256 0.000) 35.531 ======================= Grid point 420 (125/165) ======================= q-point: ( 0.47 0.41 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.762 ( 0.000 9.173 6.023) 10.973 3.794 ( 0.000 11.003 6.961) 13.020 5.735 ( -0.000 -5.142 -0.925) 5.225 6.656 ( 0.000 2.528 0.982) 2.712 6.661 ( 0.000 2.459 5.776) 6.278 7.715 ( -0.000 12.288 -24.009) 26.970 ======================= Grid point 421 (126/165) ======================= q-point: ( 0.53 0.41 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.882 ( 5.080 10.202 4.167) 12.135 4.129 ( -14.056 14.971 5.263) 21.199 5.634 ( 1.776 -5.515 -2.916) 6.486 6.665 ( 4.323 3.094 0.911) 5.394 6.840 ( -5.225 5.204 10.241) 12.621 7.628 ( -7.277 12.271 -23.615) 27.590 ======================= Grid point 422 (127/165) ======================= q-point: ( 0.59 0.41 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.982 ( 3.771 9.279 2.122) 10.238 4.548 ( -17.251 15.539 3.700) 23.511 5.506 ( 3.121 -6.432 -2.524) 7.582 6.655 ( 4.614 3.072 0.338) 5.553 7.101 ( -2.789 1.726 15.271) 15.620 7.644 ( -16.997 17.188 -23.024) 33.383 ======================= Grid point 423 (128/165) ======================= q-point: (-0.35 -0.59 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.048 ( 3.714 7.001 -0.000) 7.926 4.946 ( -16.530 13.553 0.000) 21.376 5.351 ( 5.167 -8.627 0.000) 10.056 6.641 ( 3.794 2.704 -0.000) 4.659 7.182 ( 1.743 -3.176 0.000) 3.623 8.004 ( -26.958 22.452 0.000) 35.083 ======================= Grid point 439 (129/165) ======================= q-point: ( 0.53 0.47 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.854 ( 0.000 9.097 1.943) 9.303 3.902 ( -0.000 12.151 2.291) 12.365 5.665 ( -0.000 -3.782 -2.887) 4.758 6.671 ( 0.000 2.569 0.315) 2.589 6.772 ( -0.000 10.362 3.028) 10.795 7.341 ( -0.000 1.327 -8.122) 8.230 ======================= Grid point 440 (130/165) ======================= q-point: (-0.41 -0.53 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.930 ( 5.070 10.338 -0.000) 11.514 4.190 ( -14.544 15.694 -0.000) 21.397 5.589 ( 1.678 -5.069 0.000) 5.339 6.674 ( 4.461 3.253 -0.000) 5.521 7.045 ( -12.652 17.369 -0.000) 21.489 7.270 ( 0.632 -1.994 0.000) 2.092 ======================= Grid point 661 (131/165) ======================= q-point: ( 0.35 0.24 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.971 ( 0.000 8.137 21.028) 22.548 3.182 ( 0.000 16.920 19.002) 25.443 4.802 ( 0.000 12.174 25.098) 27.895 6.147 ( 0.000 -3.872 7.891) 8.790 6.578 ( 0.000 3.708 3.418) 5.043 10.575 ( -0.000 12.923 -30.535) 33.157 ======================= Grid point 662 (132/165) ======================= q-point: ( 0.41 0.24 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.290 ( 0.117 7.182 18.321) 19.679 3.589 ( -0.027 16.082 17.362) 23.666 5.206 ( -5.424 9.339 16.928) 20.079 6.236 ( -1.012 1.704 8.013) 8.254 6.636 ( 4.533 4.365 3.444) 7.174 10.423 ( -10.165 11.979 -30.658) 34.449 ======================= Grid point 663 (133/165) ======================= q-point: ( 0.47 0.24 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.555 ( 1.049 5.900 15.045) 16.194 3.947 ( 1.933 12.527 16.960) 21.173 5.529 ( -8.600 6.759 8.189) 13.664 6.376 ( -1.291 4.168 6.990) 8.240 6.660 ( 6.711 4.365 3.239) 8.636 10.369 ( -19.940 9.675 -30.983) 38.094 ======================= Grid point 664 (134/165) ======================= q-point: ( 0.53 0.24 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.748 ( 2.587 3.994 11.645) 12.580 4.218 ( 5.528 7.827 16.245) 18.861 5.748 ( -9.502 4.251 0.382) 10.417 6.508 ( -0.732 3.411 5.477) 6.493 6.660 ( 6.724 3.383 2.701) 7.997 10.375 ( -27.185 6.295 -31.732) 42.256 ======================= Grid point 665 (135/165) ======================= q-point: ( 0.59 0.24 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.852 ( 5.021 1.425 8.203) 9.723 4.366 ( 10.014 2.663 13.989) 17.408 5.857 ( -8.448 1.474 -5.302) 10.083 6.593 ( 0.337 1.055 4.188) 4.332 6.646 ( 5.655 1.460 2.366) 6.301 10.395 ( -31.107 2.185 -32.206) 44.830 ======================= Grid point 679 (136/165) ======================= q-point: ( 0.41 0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.429 ( 0.000 7.492 18.138) 19.624 3.575 ( 0.000 15.799 14.711) 21.588 5.297 ( 0.000 4.481 16.956) 17.538 6.319 ( 0.000 -1.693 6.989) 7.191 6.650 ( 0.000 4.039 2.753) 4.888 9.782 ( -0.000 18.812 -36.929) 41.444 ======================= Grid point 680 (137/165) ======================= q-point: ( 0.47 0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.684 ( 3.730 7.304 15.130) 17.209 3.956 ( -4.989 14.172 14.193) 20.669 5.500 ( -2.984 2.595 7.983) 8.909 6.414 ( -0.648 2.023 7.670) 7.959 6.706 ( 4.142 4.581 2.547) 6.680 9.628 ( -11.458 16.720 -36.896) 42.097 ======================= Grid point 681 (138/165) ======================= q-point: ( 0.53 0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.869 ( 4.752 6.213 11.714) 14.086 4.318 ( -3.371 9.587 14.845) 17.990 5.616 ( -5.504 1.915 -0.718) 5.872 6.540 ( -0.562 2.522 7.554) 7.983 6.724 ( 6.296 4.220 2.496) 7.980 9.570 ( -21.601 13.311 -36.676) 44.597 ======================= Grid point 682 (139/165) ======================= q-point: ( 0.59 0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.986 ( 5.922 3.869 8.677) 11.195 4.576 ( 2.210 3.379 14.276) 14.836 5.665 ( -7.777 1.581 -7.233) 10.738 6.642 ( 1.181 1.534 5.273) 5.617 6.728 ( 5.260 2.167 4.528) 7.271 9.576 ( -28.659 9.453 -35.513) 46.603 ======================= Grid point 683 (140/165) ======================= q-point: (-0.35 0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.018 ( 8.246 0.989 5.992) 10.241 4.659 ( 8.423 -3.747 10.792) 14.194 5.674 ( -8.185 1.006 -9.665) 12.705 6.652 ( 4.414 0.743 0.912) 4.568 6.774 ( 2.093 -1.583 8.693) 9.081 9.626 ( -32.483 5.361 -31.821) 45.787 ======================= Grid point 684 (141/165) ======================= q-point: (-0.29 0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.955 ( 11.502 -1.582 3.667) 12.175 4.552 ( 11.570 -10.308 5.664) 16.498 5.649 ( -4.316 -0.346 -8.270) 9.335 6.596 ( 5.013 -1.763 -0.018) 5.314 6.819 ( 2.194 -3.779 8.181) 9.275 9.721 ( -33.793 0.884 -24.132) 41.535 ======================= Grid point 685 (142/165) ======================= q-point: (-0.24 0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.802 ( 14.837 -3.470 1.606) 15.322 4.303 ( 12.451 -15.150 1.799) 19.692 5.567 ( 2.558 -2.547 -4.796) 6.003 6.494 ( 6.095 -4.081 -0.325) 7.343 6.818 ( 2.736 -4.825 4.875) 7.384 9.879 ( -33.458 -3.948 -12.650) 35.987 ======================= Grid point 686 (143/165) ======================= q-point: (-0.18 0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.573 ( 17.279 -5.160 -0.000) 18.033 3.968 ( 13.907 -17.339 0.000) 22.228 5.418 ( 10.068 -5.540 -0.000) 11.492 6.361 ( 7.415 -4.477 -0.000) 8.662 6.755 ( 3.092 -4.846 0.000) 5.749 10.115 ( -32.249 -8.545 0.000) 33.362 ======================= Grid point 697 (144/165) ======================= q-point: ( 0.47 0.35 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.805 ( 0.000 8.972 14.070) 16.687 3.864 ( 0.000 15.192 10.171) 18.282 5.568 ( 0.000 -1.820 6.180) 6.443 6.491 ( 0.000 0.216 8.356) 8.359 6.704 ( 0.000 4.291 1.897) 4.692 8.901 ( -0.000 20.436 -37.805) 42.975 ======================= Grid point 698 (145/165) ======================= q-point: ( 0.53 0.35 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.979 ( 8.052 9.676 10.112) 16.147 4.250 ( -11.249 12.629 11.058) 20.207 5.574 ( -0.785 -2.480 -1.146) 2.843 6.613 ( 0.139 1.738 9.524) 9.682 6.758 ( 3.218 4.569 2.225) 6.015 8.758 ( -11.846 17.476 -36.771) 42.401 ======================= Grid point 699 (146/165) ======================= q-point: ( 0.59 0.35 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.092 ( 7.704 7.799 7.369) 13.209 4.630 ( -9.034 8.080 11.848) 16.949 5.513 ( -2.591 -2.261 -7.336) 8.102 6.705 ( 4.306 2.967 4.197) 6.705 6.821 ( 1.417 1.642 8.414) 8.689 8.725 ( -22.036 14.417 -34.458) 43.368 ======================= Grid point 700 (147/165) ======================= q-point: ( 0.65 0.35 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.146 ( 8.455 5.029 4.963) 11.018 4.878 ( -0.340 -1.150 11.901) 11.962 5.440 ( -7.395 0.507 -11.361) 13.565 6.701 ( 5.789 2.697 0.909) 6.451 6.927 ( 0.938 -1.970 10.738) 10.958 8.811 ( -29.451 11.661 -27.955) 42.247 ======================= Grid point 701 (148/165) ======================= q-point: (-0.29 0.35 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.121 ( 10.708 2.093 2.502) 11.194 4.853 ( 7.283 -11.677 5.280) 14.741 5.465 ( -8.971 3.883 -6.425) 11.698 6.663 ( 5.299 0.655 0.184) 5.343 6.979 ( 1.825 -4.251 6.573) 8.038 9.040 ( -33.684 7.901 -15.322) 37.839 ======================= Grid point 702 (149/165) ======================= q-point: (-0.24 0.35 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.003 ( 13.333 -0.709 -0.000) 13.352 4.620 ( 9.337 -15.320 0.000) 17.940 5.539 ( -3.487 1.450 0.000) 3.777 6.595 ( 5.281 -1.993 -0.000) 5.644 6.936 ( 2.415 -5.020 0.000) 5.571 9.412 ( -34.704 2.370 0.000) 34.785 ======================= Grid point 715 (150/165) ======================= q-point: ( 0.53 0.41 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.050 ( 0.000 14.895 5.860) 16.006 4.075 ( -0.000 11.380 9.043) 14.535 5.605 ( -0.000 -5.468 -1.898) 5.788 6.718 ( 0.000 2.224 11.149) 11.369 6.739 ( -0.000 4.453 1.074) 4.581 8.078 ( -0.000 17.334 -31.911) 36.315 ======================= Grid point 716 (151/165) ======================= q-point: ( 0.59 0.41 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.153 ( 10.153 11.837 4.880) 16.340 4.461 ( -15.351 12.948 6.744) 21.185 5.494 ( 0.879 -6.420 -4.442) 7.856 6.758 ( 6.051 4.639 1.575) 7.786 6.918 ( -2.961 1.607 13.103) 13.529 7.972 ( -11.471 15.560 -29.726) 35.458 ======================= Grid point 717 (152/165) ======================= q-point: ( 0.65 0.41 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.209 ( 9.142 9.271 2.586) 13.275 4.856 ( -15.024 10.423 6.703) 19.476 5.332 ( 1.625 -8.112 -6.374) 10.444 6.745 ( 7.035 4.249 0.526) 8.235 7.084 ( -0.063 -2.379 10.777) 11.037 8.058 ( -23.279 15.980 -19.690) 34.423 ======================= Grid point 718 (153/165) ======================= q-point: (-0.29 0.41 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.206 ( 9.514 5.962 -0.000) 11.227 5.109 ( 5.291 -12.111 0.000) 13.216 5.206 ( -14.129 8.913 0.000) 16.706 6.711 ( 6.337 2.841 -0.000) 6.944 7.093 ( 1.561 -4.383 0.000) 4.652 8.439 ( -30.790 13.615 0.000) 33.666 ======================= Grid point 733 (154/165) ======================= q-point: ( 0.59 0.47 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.140 ( 0.000 14.780 1.899) 14.902 4.219 ( -0.000 13.379 3.169) 13.749 5.543 ( -0.000 -6.689 -2.153) 7.027 6.755 ( 0.000 4.530 0.344) 4.543 7.015 ( -0.000 7.183 14.707) 16.368 7.448 ( -0.000 9.729 -22.106) 24.152 ======================= Grid point 734 (155/165) ======================= q-point: (-0.35 -0.53 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.209 ( 10.495 12.605 -0.000) 16.402 4.543 ( -16.778 14.032 0.000) 21.872 5.430 ( 1.698 -8.567 0.000) 8.733 6.772 ( 6.001 4.934 -0.000) 7.769 7.208 ( 0.573 -3.300 0.000) 3.349 7.488 ( -14.794 19.045 -0.000) 24.116 ======================= Grid point 991 (156/165) ======================= q-point: ( 0.53 0.35 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.955 ( 0.000 3.886 15.268) 15.755 4.243 ( -0.000 16.757 9.738) 19.381 5.550 ( -0.000 -0.071 1.136) 1.138 6.533 ( 0.000 2.833 8.036) 8.520 6.816 ( 0.000 5.165 2.137) 5.590 9.294 ( -0.000 11.994 -37.267) 39.149 ======================= Grid point 992 (157/165) ======================= q-point: ( 0.59 0.35 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.123 ( 4.762 2.517 12.424) 13.542 4.554 ( -2.663 13.489 9.205) 16.546 5.529 ( -3.174 -1.885 -5.569) 6.681 6.653 ( 0.133 1.358 8.128) 8.241 6.870 ( 4.809 4.909 1.891) 7.128 9.051 ( -13.511 6.716 -36.288) 39.300 ======================= Grid point 993 (158/165) ======================= q-point: ( 0.65 0.35 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.200 ( 7.141 1.001 9.373) 11.826 4.786 ( 2.185 5.709 8.531) 10.495 5.471 ( -7.844 -1.645 -10.371) 13.107 6.740 ( 1.934 -0.254 6.966) 7.234 6.870 ( 6.686 2.613 2.904) 7.744 8.926 ( -25.232 2.073 -32.733) 41.381 ======================= Grid point 1009 (159/165) ======================= q-point: ( 0.59 0.41 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.270 ( 0.000 4.850 11.513) 12.493 4.422 ( -0.000 16.451 5.661) 17.398 5.489 ( -0.000 -4.708 -5.513) 7.250 6.757 ( 0.000 0.989 11.521) 11.563 6.855 ( -0.000 5.375 1.212) 5.510 8.442 ( -0.000 12.430 -34.635) 36.798 ======================= Grid point 1010 (160/165) ======================= q-point: ( 0.65 0.41 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.365 ( 9.562 5.133 7.948) 13.452 4.738 ( -9.438 11.326 6.785) 16.230 5.341 ( -1.368 -6.609 -9.459) 11.620 6.856 ( 5.872 2.502 5.629) 8.511 6.936 ( -0.300 1.146 7.173) 7.270 8.267 ( -14.334 8.234 -29.320) 33.659 ======================= Grid point 1011 (161/165) ======================= q-point: (-0.29 0.41 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.373 ( 10.972 4.049 4.623) 12.576 4.958 ( 0.604 -4.762 6.584) 8.148 5.216 ( -10.297 1.783 -9.913) 14.404 6.835 ( 9.077 3.117 1.153) 9.666 7.009 ( 0.766 -3.851 6.832) 7.880 8.311 ( -26.778 4.804 -16.801) 31.975 ======================= Grid point 1012 (162/165) ======================= q-point: (-0.24 0.41 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.301 ( 12.301 1.784 -0.000) 12.430 4.792 ( 5.463 -15.044 0.000) 16.005 5.372 ( -10.324 5.716 0.000) 11.801 6.758 ( 9.099 1.030 -0.000) 9.157 6.980 ( 1.379 -5.252 0.000) 5.430 8.598 ( -33.591 -0.190 0.000) 33.592 ======================= Grid point 1027 (163/165) ======================= q-point: ( 0.65 0.47 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.471 ( 0.000 7.695 5.056) 9.208 4.508 ( -0.000 16.325 1.844) 16.429 5.356 ( -0.000 -9.315 -4.172) 10.206 6.873 ( 0.000 5.478 0.388) 5.492 7.066 ( -0.000 -1.290 13.731) 13.791 7.751 ( -0.000 13.127 -22.468) 26.022 ======================= Grid point 1028 (164/165) ======================= q-point: (-0.29 -0.53 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.464 ( 12.596 8.242 -0.000) 15.053 4.842 ( -15.735 12.050 0.000) 19.819 5.191 ( 1.735 -12.015 0.000) 12.140 6.892 ( 7.285 5.104 -0.000) 8.895 7.117 ( 0.507 -4.510 0.000) 4.539 7.851 ( -16.595 10.786 0.000) 19.792 ======================= Grid point 1322 (165/165) ======================= q-point: ( 0.71 0.47 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 5.83e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.562 ( 0.000 -0.050 8.813) 8.813 4.876 ( -0.000 14.925 1.786) 15.032 5.115 ( -0.000 -11.280 -9.444) 14.712 7.000 ( 0.000 -3.997 9.617) 10.414 7.001 ( -0.000 5.371 0.444) 5.389 7.949 ( -0.000 2.617 -18.955) 19.135 =================== 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 3/29478 10.0 706.811 706.811 706.811 0.000 0.000 0.000 3/29478 20.0 417.330 417.330 417.330 -0.000 0.000 0.000 3/29478 30.0 190.612 190.612 190.612 -0.000 0.000 0.000 3/29478 40.0 91.779 91.779 91.779 -0.000 0.000 0.000 3/29478 50.0 53.446 53.446 53.446 -0.000 -0.000 0.000 3/29478 60.0 36.541 36.541 36.541 -0.000 -0.000 0.000 3/29478 70.0 27.659 27.659 27.659 -0.000 -0.000 0.000 3/29478 80.0 22.278 22.278 22.278 -0.000 -0.000 0.000 3/29478 90.0 18.680 18.680 18.680 -0.000 -0.000 0.000 3/29478 100.0 16.107 16.107 16.107 -0.000 -0.000 0.000 3/29478 110.0 14.177 14.177 14.177 -0.000 -0.000 0.000 3/29478 120.0 12.676 12.676 12.676 -0.000 -0.000 0.000 3/29478 130.0 11.476 11.476 11.476 -0.000 -0.000 0.000 3/29478 140.0 10.494 10.494 10.494 -0.000 -0.000 0.000 3/29478 150.0 9.676 9.676 9.676 -0.000 -0.000 0.000 3/29478 160.0 8.983 8.983 8.983 -0.000 -0.000 0.000 3/29478 170.0 8.387 8.387 8.387 -0.000 -0.000 0.000 3/29478 180.0 7.870 7.870 7.870 -0.000 -0.000 0.000 3/29478 190.0 7.417 7.417 7.417 -0.000 -0.000 0.000 3/29478 200.0 7.015 7.015 7.015 -0.000 -0.000 0.000 3/29478 210.0 6.657 6.657 6.657 -0.000 -0.000 0.000 3/29478 220.0 6.336 6.336 6.336 -0.000 -0.000 0.000 3/29478 230.0 6.046 6.046 6.046 -0.000 -0.000 0.000 3/29478 240.0 5.782 5.782 5.782 -0.000 -0.000 0.000 3/29478 250.0 5.541 5.541 5.541 -0.000 -0.000 0.000 3/29478 260.0 5.321 5.321 5.321 -0.000 -0.000 0.000 3/29478 270.0 5.118 5.118 5.118 -0.000 -0.000 0.000 3/29478 280.0 4.930 4.930 4.930 -0.000 -0.000 0.000 3/29478 290.0 4.757 4.757 4.757 -0.000 -0.000 0.000 3/29478 300.0 4.595 4.595 4.595 -0.000 -0.000 0.000 3/29478 310.0 4.445 4.445 4.445 -0.000 -0.000 0.000 3/29478 320.0 4.304 4.304 4.304 -0.000 -0.000 0.000 3/29478 330.0 4.172 4.172 4.172 -0.000 -0.000 0.000 3/29478 340.0 4.048 4.048 4.048 -0.000 -0.000 0.000 3/29478 350.0 3.932 3.932 3.932 -0.000 -0.000 0.000 3/29478 360.0 3.822 3.822 3.822 -0.000 -0.000 0.000 3/29478 370.0 3.719 3.719 3.719 -0.000 -0.000 0.000 3/29478 380.0 3.621 3.621 3.621 -0.000 -0.000 0.000 3/29478 390.0 3.528 3.528 3.528 -0.000 -0.000 0.000 3/29478 400.0 3.440 3.440 3.440 -0.000 -0.000 0.000 3/29478 410.0 3.356 3.356 3.356 -0.000 -0.000 0.000 3/29478 420.0 3.276 3.276 3.276 -0.000 -0.000 0.000 3/29478 430.0 3.201 3.201 3.201 -0.000 -0.000 0.000 3/29478 440.0 3.128 3.128 3.128 -0.000 -0.000 0.000 3/29478 450.0 3.059 3.059 3.059 -0.000 -0.000 0.000 3/29478 460.0 2.993 2.993 2.993 -0.000 -0.000 0.000 3/29478 470.0 2.930 2.930 2.930 -0.000 -0.000 0.000 3/29478 480.0 2.869 2.869 2.869 -0.000 -0.000 0.000 3/29478 490.0 2.811 2.811 2.811 -0.000 -0.000 0.000 3/29478 500.0 2.755 2.755 2.755 -0.000 -0.000 0.000 3/29478 510.0 2.702 2.702 2.702 -0.000 -0.000 0.000 3/29478 520.0 2.650 2.650 2.650 -0.000 -0.000 0.000 3/29478 530.0 2.601 2.601 2.601 -0.000 -0.000 0.000 3/29478 540.0 2.553 2.553 2.553 -0.000 -0.000 0.000 3/29478 550.0 2.507 2.507 2.507 -0.000 -0.000 0.000 3/29478 560.0 2.463 2.463 2.463 -0.000 -0.000 0.000 3/29478 570.0 2.420 2.420 2.420 -0.000 -0.000 0.000 3/29478 580.0 2.379 2.379 2.379 -0.000 -0.000 0.000 3/29478 590.0 2.339 2.339 2.339 -0.000 -0.000 0.000 3/29478 600.0 2.300 2.300 2.300 -0.000 -0.000 0.000 3/29478 610.0 2.263 2.263 2.263 -0.000 -0.000 0.000 3/29478 620.0 2.227 2.227 2.227 -0.000 -0.000 0.000 3/29478 630.0 2.192 2.192 2.192 -0.000 -0.000 0.000 3/29478 640.0 2.158 2.158 2.158 -0.000 -0.000 0.000 3/29478 650.0 2.125 2.125 2.125 -0.000 -0.000 0.000 3/29478 660.0 2.094 2.094 2.094 -0.000 -0.000 0.000 3/29478 670.0 2.063 2.063 2.063 -0.000 -0.000 0.000 3/29478 680.0 2.033 2.033 2.033 -0.000 -0.000 0.000 3/29478 690.0 2.004 2.004 2.004 -0.000 -0.000 0.000 3/29478 700.0 1.975 1.975 1.975 -0.000 -0.000 0.000 3/29478 710.0 1.948 1.948 1.948 -0.000 -0.000 0.000 3/29478 720.0 1.921 1.921 1.921 -0.000 -0.000 0.000 3/29478 730.0 1.895 1.895 1.895 -0.000 -0.000 0.000 3/29478 740.0 1.870 1.870 1.870 -0.000 -0.000 0.000 3/29478 750.0 1.845 1.845 1.845 -0.000 -0.000 0.000 3/29478 760.0 1.821 1.821 1.821 -0.000 -0.000 0.000 3/29478 770.0 1.798 1.798 1.798 -0.000 -0.000 0.000 3/29478 780.0 1.775 1.775 1.775 -0.000 -0.000 0.000 3/29478 790.0 1.753 1.753 1.753 -0.000 -0.000 0.000 3/29478 800.0 1.731 1.731 1.731 -0.000 -0.000 0.000 3/29478 810.0 1.710 1.710 1.710 -0.000 -0.000 0.000 3/29478 820.0 1.690 1.690 1.690 -0.000 -0.000 0.000 3/29478 830.0 1.670 1.670 1.670 -0.000 -0.000 0.000 3/29478 840.0 1.650 1.650 1.650 -0.000 -0.000 0.000 3/29478 850.0 1.631 1.631 1.631 -0.000 -0.000 0.000 3/29478 860.0 1.612 1.612 1.612 -0.000 -0.000 0.000 3/29478 870.0 1.594 1.594 1.594 -0.000 -0.000 0.000 3/29478 880.0 1.576 1.576 1.576 -0.000 -0.000 0.000 3/29478 890.0 1.558 1.558 1.558 -0.000 -0.000 0.000 3/29478 900.0 1.541 1.541 1.541 -0.000 -0.000 0.000 3/29478 910.0 1.525 1.525 1.525 -0.000 -0.000 0.000 3/29478 920.0 1.508 1.508 1.508 -0.000 -0.000 0.000 3/29478 930.0 1.492 1.492 1.492 -0.000 -0.000 0.000 3/29478 940.0 1.477 1.477 1.477 -0.000 -0.000 0.000 3/29478 950.0 1.461 1.461 1.461 -0.000 -0.000 0.000 3/29478 960.0 1.446 1.446 1.446 -0.000 -0.000 0.000 3/29478 970.0 1.431 1.431 1.431 -0.000 -0.000 0.000 3/29478 980.0 1.417 1.417 1.417 -0.000 -0.000 0.000 3/29478 990.0 1.403 1.403 1.403 -0.000 -0.000 0.000 3/29478 1000.0 1.389 1.389 1.389 -0.000 -0.000 0.000 3/29478 Thermal conductivity related properties were written into "kappa-m171717.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:13:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|