----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:33:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 5.014348465000000 5.014348465000000 b 5.014348465000000 0.000000000000000 5.014348465000000 c 5.014348465000000 5.014348465000000 0.000000000000000 Atomic positions (fractional): *1 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 2 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 3 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 4 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 5 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 6 Li 0.50000000000000 0.00000000000000 0.50000000000000 6.941 *7 Cl 0.25000000000000 0.25000000000000 0.25000000000000 35.453 *8 Cl 0.22946014862357 0.22946014862357 0.77053985137643 35.453 9 Cl 0.75000000000000 0.75000000000000 0.75000000000000 35.453 10 Cl 0.77053985137643 0.22946014862357 0.22946014862357 35.453 11 Cl 0.77053985137643 0.77053985137643 0.22946014862357 35.453 12 Cl 0.22946014862357 0.77053985137643 0.22946014862357 35.453 13 Cl 0.77053985137643 0.22946014862357 0.77053985137643 35.453 14 Cl 0.22946014862357 0.77053985137643 0.77053985137643 35.453 *15 Fe 0.00000000000000 0.00000000000000 0.00000000000000 55.845 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.028696930000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.028696930000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.028696930000001 Atomic positions (fractional): *1 Li 0.00000000000000 0.75000000000000 0.75000000000000 6.941 > 1 2 Li 0.25000000000000 0.25000000000000 0.00000000000000 6.941 > 2 3 Li 0.25000000000000 0.75000000000000 0.00000000000000 6.941 > 3 4 Li 0.00000000000000 0.25000000000000 0.75000000000000 6.941 > 4 5 Li 0.75000000000000 0.00000000000000 0.75000000000000 6.941 > 5 6 Li 0.25000000000000 0.00000000000000 0.75000000000000 6.941 > 6 7 Li 0.00000000000000 0.25000000000000 0.25000000000000 6.941 > 1 8 Li 0.25000000000000 0.75000000000000 0.50000000000000 6.941 > 2 9 Li 0.25000000000000 0.25000000000000 0.50000000000000 6.941 > 3 10 Li 0.00000000000000 0.75000000000000 0.25000000000000 6.941 > 4 11 Li 0.75000000000000 0.50000000000000 0.25000000000000 6.941 > 5 12 Li 0.25000000000000 0.50000000000000 0.25000000000000 6.941 > 6 13 Li 0.50000000000000 0.75000000000000 0.25000000000000 6.941 > 1 14 Li 0.75000000000000 0.25000000000000 0.50000000000000 6.941 > 2 15 Li 0.75000000000000 0.75000000000000 0.50000000000000 6.941 > 3 16 Li 0.50000000000000 0.25000000000000 0.25000000000000 6.941 > 4 17 Li 0.25000000000000 0.00000000000000 0.25000000000000 6.941 > 5 18 Li 0.75000000000000 0.00000000000000 0.25000000000000 6.941 > 6 19 Li 0.50000000000000 0.25000000000000 0.75000000000000 6.941 > 1 20 Li 0.75000000000000 0.75000000000000 0.00000000000000 6.941 > 2 21 Li 0.75000000000000 0.25000000000000 0.00000000000000 6.941 > 3 22 Li 0.50000000000000 0.75000000000000 0.75000000000000 6.941 > 4 23 Li 0.25000000000000 0.50000000000000 0.75000000000000 6.941 > 5 24 Li 0.75000000000000 0.50000000000000 0.75000000000000 6.941 > 6 *25 Cl 0.25000000000000 0.75000000000000 0.75000000000000 35.453 > 7 *26 Cl 0.50000000000000 0.00000000000000 0.72946014862357 35.453 > 8 27 Cl 0.25000000000000 0.25000000000000 0.75000000000000 35.453 > 9 28 Cl 0.22946014862357 0.00000000000000 0.00000000000000 35.453 > 10 29 Cl 0.00000000000000 0.00000000000000 0.77053985137643 35.453 > 11 30 Cl 0.50000000000000 0.72946014862357 0.00000000000000 35.453 > 12 31 Cl 0.50000000000000 0.27053985137643 0.00000000000000 35.453 > 13 32 Cl 0.77053985137643 0.00000000000000 0.00000000000000 35.453 > 14 33 Cl 0.25000000000000 0.25000000000000 0.25000000000000 35.453 > 7 34 Cl 0.50000000000000 0.50000000000000 0.22946014862357 35.453 > 8 35 Cl 0.25000000000000 0.75000000000000 0.25000000000000 35.453 > 9 36 Cl 0.22946014862357 0.50000000000000 0.50000000000000 35.453 > 10 37 Cl 0.00000000000000 0.50000000000000 0.27053985137643 35.453 > 11 38 Cl 0.50000000000000 0.22946014862357 0.50000000000000 35.453 > 12 39 Cl 0.50000000000000 0.77053985137643 0.50000000000000 35.453 > 13 40 Cl 0.77053985137643 0.50000000000000 0.50000000000000 35.453 > 14 41 Cl 0.75000000000000 0.75000000000000 0.25000000000000 35.453 > 7 42 Cl 0.00000000000000 0.00000000000000 0.22946014862357 35.453 > 8 43 Cl 0.75000000000000 0.25000000000000 0.25000000000000 35.453 > 9 44 Cl 0.72946014862357 0.00000000000000 0.50000000000000 35.453 > 10 45 Cl 0.50000000000000 0.00000000000000 0.27053985137643 35.453 > 11 46 Cl 0.00000000000000 0.72946014862357 0.50000000000000 35.453 > 12 47 Cl 0.00000000000000 0.27053985137643 0.50000000000000 35.453 > 13 48 Cl 0.27053985137643 0.00000000000000 0.50000000000000 35.453 > 14 49 Cl 0.75000000000000 0.25000000000000 0.75000000000000 35.453 > 7 50 Cl 0.00000000000000 0.50000000000000 0.72946014862357 35.453 > 8 51 Cl 0.75000000000000 0.75000000000000 0.75000000000000 35.453 > 9 52 Cl 0.72946014862357 0.50000000000000 0.00000000000000 35.453 > 10 53 Cl 0.50000000000000 0.50000000000000 0.77053985137643 35.453 > 11 54 Cl 0.00000000000000 0.22946014862357 0.00000000000000 35.453 > 12 55 Cl 0.00000000000000 0.77053985137643 0.00000000000000 35.453 > 13 56 Cl 0.27053985137643 0.50000000000000 0.00000000000000 35.453 > 14 *57 Fe 0.00000000000000 0.00000000000000 0.00000000000000 55.845 > 15 58 Fe 0.00000000000000 0.50000000000000 0.50000000000000 55.845 > 15 59 Fe 0.50000000000000 0.00000000000000 0.50000000000000 55.845 > 15 60 Fe 0.50000000000000 0.50000000000000 0.00000000000000 55.845 > 15 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.028696930000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.028696930000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.028696930000001 Atomic positions (fractional): *1 Li 0.00000000000000 0.75000000000000 0.75000000000000 6.941 > 1 2 Li 0.25000000000000 0.25000000000000 0.00000000000000 6.941 > 2 3 Li 0.25000000000000 0.75000000000000 0.00000000000000 6.941 > 3 4 Li 0.00000000000000 0.25000000000000 0.75000000000000 6.941 > 4 5 Li 0.75000000000000 0.00000000000000 0.75000000000000 6.941 > 5 6 Li 0.25000000000000 0.00000000000000 0.75000000000000 6.941 > 6 7 Li 0.00000000000000 0.25000000000000 0.25000000000000 6.941 > 1 8 Li 0.25000000000000 0.75000000000000 0.50000000000000 6.941 > 2 9 Li 0.25000000000000 0.25000000000000 0.50000000000000 6.941 > 3 10 Li 0.00000000000000 0.75000000000000 0.25000000000000 6.941 > 4 11 Li 0.75000000000000 0.50000000000000 0.25000000000000 6.941 > 5 12 Li 0.25000000000000 0.50000000000000 0.25000000000000 6.941 > 6 13 Li 0.50000000000000 0.75000000000000 0.25000000000000 6.941 > 1 14 Li 0.75000000000000 0.25000000000000 0.50000000000000 6.941 > 2 15 Li 0.75000000000000 0.75000000000000 0.50000000000000 6.941 > 3 16 Li 0.50000000000000 0.25000000000000 0.25000000000000 6.941 > 4 17 Li 0.25000000000000 0.00000000000000 0.25000000000000 6.941 > 5 18 Li 0.75000000000000 0.00000000000000 0.25000000000000 6.941 > 6 19 Li 0.50000000000000 0.25000000000000 0.75000000000000 6.941 > 1 20 Li 0.75000000000000 0.75000000000000 0.00000000000000 6.941 > 2 21 Li 0.75000000000000 0.25000000000000 0.00000000000000 6.941 > 3 22 Li 0.50000000000000 0.75000000000000 0.75000000000000 6.941 > 4 23 Li 0.25000000000000 0.50000000000000 0.75000000000000 6.941 > 5 24 Li 0.75000000000000 0.50000000000000 0.75000000000000 6.941 > 6 *25 Cl 0.25000000000000 0.75000000000000 0.75000000000000 35.453 > 7 *26 Cl 0.50000000000000 0.00000000000000 0.72946014862357 35.453 > 8 27 Cl 0.25000000000000 0.25000000000000 0.75000000000000 35.453 > 9 28 Cl 0.22946014862357 0.00000000000000 0.00000000000000 35.453 > 10 29 Cl 0.00000000000000 0.00000000000000 0.77053985137643 35.453 > 11 30 Cl 0.50000000000000 0.72946014862357 0.00000000000000 35.453 > 12 31 Cl 0.50000000000000 0.27053985137643 0.00000000000000 35.453 > 13 32 Cl 0.77053985137643 0.00000000000000 0.00000000000000 35.453 > 14 33 Cl 0.25000000000000 0.25000000000000 0.25000000000000 35.453 > 7 34 Cl 0.50000000000000 0.50000000000000 0.22946014862357 35.453 > 8 35 Cl 0.25000000000000 0.75000000000000 0.25000000000000 35.453 > 9 36 Cl 0.22946014862357 0.50000000000000 0.50000000000000 35.453 > 10 37 Cl 0.00000000000000 0.50000000000000 0.27053985137643 35.453 > 11 38 Cl 0.50000000000000 0.22946014862357 0.50000000000000 35.453 > 12 39 Cl 0.50000000000000 0.77053985137643 0.50000000000000 35.453 > 13 40 Cl 0.77053985137643 0.50000000000000 0.50000000000000 35.453 > 14 41 Cl 0.75000000000000 0.75000000000000 0.25000000000000 35.453 > 7 42 Cl 0.00000000000000 0.00000000000000 0.22946014862357 35.453 > 8 43 Cl 0.75000000000000 0.25000000000000 0.25000000000000 35.453 > 9 44 Cl 0.72946014862357 0.00000000000000 0.50000000000000 35.453 > 10 45 Cl 0.50000000000000 0.00000000000000 0.27053985137643 35.453 > 11 46 Cl 0.00000000000000 0.72946014862357 0.50000000000000 35.453 > 12 47 Cl 0.00000000000000 0.27053985137643 0.50000000000000 35.453 > 13 48 Cl 0.27053985137643 0.00000000000000 0.50000000000000 35.453 > 14 49 Cl 0.75000000000000 0.25000000000000 0.75000000000000 35.453 > 7 50 Cl 0.00000000000000 0.50000000000000 0.72946014862357 35.453 > 8 51 Cl 0.75000000000000 0.75000000000000 0.75000000000000 35.453 > 9 52 Cl 0.72946014862357 0.50000000000000 0.00000000000000 35.453 > 10 53 Cl 0.50000000000000 0.50000000000000 0.77053985137643 35.453 > 11 54 Cl 0.00000000000000 0.22946014862357 0.00000000000000 35.453 > 12 55 Cl 0.00000000000000 0.77053985137643 0.00000000000000 35.453 > 13 56 Cl 0.27053985137643 0.50000000000000 0.00000000000000 35.453 > 14 *57 Fe 0.00000000000000 0.00000000000000 0.00000000000000 55.845 > 15 58 Fe 0.00000000000000 0.50000000000000 0.50000000000000 55.845 > 15 59 Fe 0.50000000000000 0.00000000000000 0.50000000000000 55.845 > 15 60 Fe 0.50000000000000 0.50000000000000 0.00000000000000 55.845 > 15 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.3744781 0.0000000 0.0000000 0.0000000 3.3744781 0.0000000 0.0000000 0.0000000 3.3744781 -------------------------- Born effective charges -------------------------- 1 Li 1.1904634 0.0000000 0.0000000 0.0000000 1.1462101 0.3733421 0.0000000 0.3733421 1.1462101 2 Li 1.1462101 0.3733421 0.0000000 0.3733421 1.1462101 0.0000000 0.0000000 0.0000000 1.1904634 3 Li 1.1462101 -0.3733421 0.0000000 -0.3733421 1.1462101 0.0000000 0.0000000 0.0000000 1.1904634 4 Li 1.1904634 0.0000000 0.0000000 0.0000000 1.1462101 -0.3733421 0.0000000 -0.3733421 1.1462101 5 Li 1.1462101 0.0000000 0.3733421 0.0000000 1.1904634 0.0000000 0.3733421 0.0000000 1.1462101 6 Li 1.1462101 0.0000000 -0.3733421 0.0000000 1.1904634 0.0000000 -0.3733421 0.0000000 1.1462101 7 Cl -1.1516818 0.0000000 0.0000000 0.0000000 -1.1516818 0.0000000 0.0000000 0.0000000 -1.1516818 8 Cl -0.8235065 0.0000000 0.0000000 0.0000000 -0.8235065 0.0000000 0.0000000 0.0000000 -0.9931003 9 Cl -1.1516818 0.0000000 0.0000000 0.0000000 -1.1516818 0.0000000 0.0000000 0.0000000 -1.1516818 10 Cl -0.9931003 0.0000000 0.0000000 0.0000000 -0.8235065 0.0000000 0.0000000 0.0000000 -0.8235065 11 Cl -0.8235065 0.0000000 0.0000000 0.0000000 -0.8235065 0.0000000 0.0000000 0.0000000 -0.9931003 12 Cl -0.8235065 0.0000000 0.0000000 0.0000000 -0.9931003 0.0000000 0.0000000 0.0000000 -0.8235065 13 Cl -0.8235065 0.0000000 0.0000000 0.0000000 -0.9931003 0.0000000 0.0000000 0.0000000 -0.8235065 14 Cl -0.9931003 0.0000000 0.0000000 0.0000000 -0.8235065 0.0000000 0.0000000 0.0000000 -0.8235065 15 Fe 0.6178234 0.0000000 0.0000000 0.0000000 0.6178234 0.0000000 0.0000000 0.0000000 0.6178234 ---------------------------------------------------------------------------- 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: 180/180 Permutation basis: 5391/5391 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 132 Number of blocks in projector: 132 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 87 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 45 Use standard eigh solver. Tree of FC basis block matrices: - (132, 125), data: False |-- (45, 44), data: True |-- (87, 81), data: True ----- Solver_atoms: 1 -- 60 / 60 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 80 / 80 - Time: 0.059 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.067 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 180/180 Permutation basis: 5391/5391 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 132 Number of blocks in projector: 132 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 87 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 45 Use standard eigh solver. Tree of FC basis block matrices: - (132, 125), data: False |-- (45, 44), data: True |-- (87, 81), 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 07:33:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:33:52]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 5.014348465000000 5.014348465000000 b 5.014348465000000 0.000000000000000 5.014348465000000 c 5.014348465000000 5.014348465000000 0.000000000000000 Atomic positions (fractional): 1 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 2 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 3 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 4 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 5 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 6 Li 0.50000000000000 0.00000000000000 0.50000000000000 6.941 7 Cl 0.25000000000000 0.25000000000000 0.25000000000000 35.453 8 Cl 0.22946014862357 0.22946014862357 0.77053985137643 35.453 9 Cl 0.75000000000000 0.75000000000000 0.75000000000000 35.453 10 Cl 0.77053985137643 0.22946014862357 0.22946014862357 35.453 11 Cl 0.77053985137643 0.77053985137643 0.22946014862357 35.453 12 Cl 0.22946014862357 0.77053985137643 0.22946014862357 35.453 13 Cl 0.77053985137643 0.22946014862357 0.77053985137643 35.453 14 Cl 0.22946014862357 0.77053985137643 0.77053985137643 35.453 15 Fe 0.00000000000000 0.00000000000000 0.00000000000000 55.845 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.028696930000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.028696930000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.028696930000001 Atomic positions (fractional): 1 Li 0.00000000000000 0.75000000000000 0.75000000000000 6.941 > 1 2 Li 0.25000000000000 0.25000000000000 0.00000000000000 6.941 > 2 3 Li 0.25000000000000 0.75000000000000 0.00000000000000 6.941 > 3 4 Li 0.00000000000000 0.25000000000000 0.75000000000000 6.941 > 4 5 Li 0.75000000000000 0.00000000000000 0.75000000000000 6.941 > 5 6 Li 0.25000000000000 0.00000000000000 0.75000000000000 6.941 > 6 7 Li 0.00000000000000 0.25000000000000 0.25000000000000 6.941 > 1 8 Li 0.25000000000000 0.75000000000000 0.50000000000000 6.941 > 2 9 Li 0.25000000000000 0.25000000000000 0.50000000000000 6.941 > 3 10 Li 0.00000000000000 0.75000000000000 0.25000000000000 6.941 > 4 11 Li 0.75000000000000 0.50000000000000 0.25000000000000 6.941 > 5 12 Li 0.25000000000000 0.50000000000000 0.25000000000000 6.941 > 6 13 Li 0.50000000000000 0.75000000000000 0.25000000000000 6.941 > 1 14 Li 0.75000000000000 0.25000000000000 0.50000000000000 6.941 > 2 15 Li 0.75000000000000 0.75000000000000 0.50000000000000 6.941 > 3 16 Li 0.50000000000000 0.25000000000000 0.25000000000000 6.941 > 4 17 Li 0.25000000000000 0.00000000000000 0.25000000000000 6.941 > 5 18 Li 0.75000000000000 0.00000000000000 0.25000000000000 6.941 > 6 19 Li 0.50000000000000 0.25000000000000 0.75000000000000 6.941 > 1 20 Li 0.75000000000000 0.75000000000000 0.00000000000000 6.941 > 2 21 Li 0.75000000000000 0.25000000000000 0.00000000000000 6.941 > 3 22 Li 0.50000000000000 0.75000000000000 0.75000000000000 6.941 > 4 23 Li 0.25000000000000 0.50000000000000 0.75000000000000 6.941 > 5 24 Li 0.75000000000000 0.50000000000000 0.75000000000000 6.941 > 6 25 Cl 0.25000000000000 0.75000000000000 0.75000000000000 35.453 > 25 26 Cl 0.50000000000000 0.00000000000000 0.72946014862357 35.453 > 26 27 Cl 0.25000000000000 0.25000000000000 0.75000000000000 35.453 > 27 28 Cl 0.22946014862357 0.00000000000000 0.00000000000000 35.453 > 28 29 Cl 0.00000000000000 0.00000000000000 0.77053985137643 35.453 > 29 30 Cl 0.50000000000000 0.72946014862357 0.00000000000000 35.453 > 30 31 Cl 0.50000000000000 0.27053985137643 0.00000000000000 35.453 > 31 32 Cl 0.77053985137643 0.00000000000000 0.00000000000000 35.453 > 32 33 Cl 0.25000000000000 0.25000000000000 0.25000000000000 35.453 > 25 34 Cl 0.50000000000000 0.50000000000000 0.22946014862357 35.453 > 26 35 Cl 0.25000000000000 0.75000000000000 0.25000000000000 35.453 > 27 36 Cl 0.22946014862357 0.50000000000000 0.50000000000000 35.453 > 28 37 Cl 0.00000000000000 0.50000000000000 0.27053985137643 35.453 > 29 38 Cl 0.50000000000000 0.22946014862357 0.50000000000000 35.453 > 30 39 Cl 0.50000000000000 0.77053985137643 0.50000000000000 35.453 > 31 40 Cl 0.77053985137643 0.50000000000000 0.50000000000000 35.453 > 32 41 Cl 0.75000000000000 0.75000000000000 0.25000000000000 35.453 > 25 42 Cl 0.00000000000000 0.00000000000000 0.22946014862357 35.453 > 26 43 Cl 0.75000000000000 0.25000000000000 0.25000000000000 35.453 > 27 44 Cl 0.72946014862357 0.00000000000000 0.50000000000000 35.453 > 28 45 Cl 0.50000000000000 0.00000000000000 0.27053985137643 35.453 > 29 46 Cl 0.00000000000000 0.72946014862357 0.50000000000000 35.453 > 30 47 Cl 0.00000000000000 0.27053985137643 0.50000000000000 35.453 > 31 48 Cl 0.27053985137643 0.00000000000000 0.50000000000000 35.453 > 32 49 Cl 0.75000000000000 0.25000000000000 0.75000000000000 35.453 > 25 50 Cl 0.00000000000000 0.50000000000000 0.72946014862357 35.453 > 26 51 Cl 0.75000000000000 0.75000000000000 0.75000000000000 35.453 > 27 52 Cl 0.72946014862357 0.50000000000000 0.00000000000000 35.453 > 28 53 Cl 0.50000000000000 0.50000000000000 0.77053985137643 35.453 > 29 54 Cl 0.00000000000000 0.22946014862357 0.00000000000000 35.453 > 30 55 Cl 0.00000000000000 0.77053985137643 0.00000000000000 35.453 > 31 56 Cl 0.27053985137643 0.50000000000000 0.00000000000000 35.453 > 32 57 Fe 0.00000000000000 0.00000000000000 0.00000000000000 55.845 > 57 58 Fe 0.00000000000000 0.50000000000000 0.50000000000000 55.845 > 57 59 Fe 0.50000000000000 0.00000000000000 0.50000000000000 55.845 > 57 60 Fe 0.50000000000000 0.50000000000000 0.00000000000000 55.845 > 57 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.3744781 0.0000000 0.0000000 0.0000000 3.3744781 0.0000000 0.0000000 0.0000000 3.3744781 -------------------------- Born effective charges -------------------------- 1 Li 1.1904634 0.0000000 0.0000000 0.0000000 1.1462101 0.3733421 0.0000000 0.3733421 1.1462101 2 Li 1.1462101 0.3733421 0.0000000 0.3733421 1.1462101 0.0000000 0.0000000 0.0000000 1.1904634 3 Li 1.1462101 -0.3733421 0.0000000 -0.3733421 1.1462101 0.0000000 0.0000000 0.0000000 1.1904634 4 Li 1.1904634 0.0000000 0.0000000 0.0000000 1.1462101 -0.3733421 0.0000000 -0.3733421 1.1462101 5 Li 1.1462101 0.0000000 0.3733421 0.0000000 1.1904634 0.0000000 0.3733421 0.0000000 1.1462101 6 Li 1.1462101 0.0000000 -0.3733421 0.0000000 1.1904634 0.0000000 -0.3733421 0.0000000 1.1462101 7 Cl -1.1516818 0.0000000 0.0000000 0.0000000 -1.1516818 0.0000000 0.0000000 0.0000000 -1.1516818 8 Cl -0.8235065 0.0000000 0.0000000 0.0000000 -0.8235065 0.0000000 0.0000000 0.0000000 -0.9931003 9 Cl -1.1516818 0.0000000 0.0000000 0.0000000 -1.1516818 0.0000000 0.0000000 0.0000000 -1.1516818 10 Cl -0.9931003 0.0000000 0.0000000 0.0000000 -0.8235065 0.0000000 0.0000000 0.0000000 -0.8235065 11 Cl -0.8235065 0.0000000 0.0000000 0.0000000 -0.8235065 0.0000000 0.0000000 0.0000000 -0.9931003 12 Cl -0.8235065 0.0000000 0.0000000 0.0000000 -0.9931003 0.0000000 0.0000000 0.0000000 -0.8235065 13 Cl -0.8235065 0.0000000 0.0000000 0.0000000 -0.9931003 0.0000000 0.0000000 0.0000000 -0.8235065 14 Cl -0.9931003 0.0000000 0.0000000 0.0000000 -0.8235065 0.0000000 0.0000000 0.0000000 -0.8235065 15 Fe 0.6178234 0.0000000 0.0000000 0.0000000 0.6178234 0.0000000 0.0000000 0.0000000 0.6178234 ---------------------------------------------------------------------------- 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): [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 26, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 57, 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: 0.00000001 (zzz) 0.00000001 (zzz) 0.00000001 (zzz) 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 07:33:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:33:55]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 5.014348465000000 5.014348465000000 b 5.014348465000000 0.000000000000000 5.014348465000000 c 5.014348465000000 5.014348465000000 0.000000000000000 Atomic positions (fractional): 1 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 2 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 3 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 4 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 5 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 6 Li 0.50000000000000 0.00000000000000 0.50000000000000 6.941 7 Cl 0.25000000000000 0.25000000000000 0.25000000000000 35.453 8 Cl 0.22946014862357 0.22946014862357 0.77053985137643 35.453 9 Cl 0.75000000000000 0.75000000000000 0.75000000000000 35.453 10 Cl 0.77053985137643 0.22946014862357 0.22946014862357 35.453 11 Cl 0.77053985137643 0.77053985137643 0.22946014862357 35.453 12 Cl 0.22946014862357 0.77053985137643 0.22946014862357 35.453 13 Cl 0.77053985137643 0.22946014862357 0.77053985137643 35.453 14 Cl 0.22946014862357 0.77053985137643 0.77053985137643 35.453 15 Fe 0.00000000000000 0.00000000000000 0.00000000000000 55.845 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.028696930000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.028696930000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.028696930000001 Atomic positions (fractional): 1 Li 0.00000000000000 0.75000000000000 0.75000000000000 6.941 > 1 2 Li 0.25000000000000 0.25000000000000 0.00000000000000 6.941 > 2 3 Li 0.25000000000000 0.75000000000000 0.00000000000000 6.941 > 3 4 Li 0.00000000000000 0.25000000000000 0.75000000000000 6.941 > 4 5 Li 0.75000000000000 0.00000000000000 0.75000000000000 6.941 > 5 6 Li 0.25000000000000 0.00000000000000 0.75000000000000 6.941 > 6 7 Li 0.00000000000000 0.25000000000000 0.25000000000000 6.941 > 1 8 Li 0.25000000000000 0.75000000000000 0.50000000000000 6.941 > 2 9 Li 0.25000000000000 0.25000000000000 0.50000000000000 6.941 > 3 10 Li 0.00000000000000 0.75000000000000 0.25000000000000 6.941 > 4 11 Li 0.75000000000000 0.50000000000000 0.25000000000000 6.941 > 5 12 Li 0.25000000000000 0.50000000000000 0.25000000000000 6.941 > 6 13 Li 0.50000000000000 0.75000000000000 0.25000000000000 6.941 > 1 14 Li 0.75000000000000 0.25000000000000 0.50000000000000 6.941 > 2 15 Li 0.75000000000000 0.75000000000000 0.50000000000000 6.941 > 3 16 Li 0.50000000000000 0.25000000000000 0.25000000000000 6.941 > 4 17 Li 0.25000000000000 0.00000000000000 0.25000000000000 6.941 > 5 18 Li 0.75000000000000 0.00000000000000 0.25000000000000 6.941 > 6 19 Li 0.50000000000000 0.25000000000000 0.75000000000000 6.941 > 1 20 Li 0.75000000000000 0.75000000000000 0.00000000000000 6.941 > 2 21 Li 0.75000000000000 0.25000000000000 0.00000000000000 6.941 > 3 22 Li 0.50000000000000 0.75000000000000 0.75000000000000 6.941 > 4 23 Li 0.25000000000000 0.50000000000000 0.75000000000000 6.941 > 5 24 Li 0.75000000000000 0.50000000000000 0.75000000000000 6.941 > 6 25 Cl 0.25000000000000 0.75000000000000 0.75000000000000 35.453 > 25 26 Cl 0.50000000000000 0.00000000000000 0.72946014862357 35.453 > 26 27 Cl 0.25000000000000 0.25000000000000 0.75000000000000 35.453 > 27 28 Cl 0.22946014862357 0.00000000000000 0.00000000000000 35.453 > 28 29 Cl 0.00000000000000 0.00000000000000 0.77053985137643 35.453 > 29 30 Cl 0.50000000000000 0.72946014862357 0.00000000000000 35.453 > 30 31 Cl 0.50000000000000 0.27053985137643 0.00000000000000 35.453 > 31 32 Cl 0.77053985137643 0.00000000000000 0.00000000000000 35.453 > 32 33 Cl 0.25000000000000 0.25000000000000 0.25000000000000 35.453 > 25 34 Cl 0.50000000000000 0.50000000000000 0.22946014862357 35.453 > 26 35 Cl 0.25000000000000 0.75000000000000 0.25000000000000 35.453 > 27 36 Cl 0.22946014862357 0.50000000000000 0.50000000000000 35.453 > 28 37 Cl 0.00000000000000 0.50000000000000 0.27053985137643 35.453 > 29 38 Cl 0.50000000000000 0.22946014862357 0.50000000000000 35.453 > 30 39 Cl 0.50000000000000 0.77053985137643 0.50000000000000 35.453 > 31 40 Cl 0.77053985137643 0.50000000000000 0.50000000000000 35.453 > 32 41 Cl 0.75000000000000 0.75000000000000 0.25000000000000 35.453 > 25 42 Cl 0.00000000000000 0.00000000000000 0.22946014862357 35.453 > 26 43 Cl 0.75000000000000 0.25000000000000 0.25000000000000 35.453 > 27 44 Cl 0.72946014862357 0.00000000000000 0.50000000000000 35.453 > 28 45 Cl 0.50000000000000 0.00000000000000 0.27053985137643 35.453 > 29 46 Cl 0.00000000000000 0.72946014862357 0.50000000000000 35.453 > 30 47 Cl 0.00000000000000 0.27053985137643 0.50000000000000 35.453 > 31 48 Cl 0.27053985137643 0.00000000000000 0.50000000000000 35.453 > 32 49 Cl 0.75000000000000 0.25000000000000 0.75000000000000 35.453 > 25 50 Cl 0.00000000000000 0.50000000000000 0.72946014862357 35.453 > 26 51 Cl 0.75000000000000 0.75000000000000 0.75000000000000 35.453 > 27 52 Cl 0.72946014862357 0.50000000000000 0.00000000000000 35.453 > 28 53 Cl 0.50000000000000 0.50000000000000 0.77053985137643 35.453 > 29 54 Cl 0.00000000000000 0.22946014862357 0.00000000000000 35.453 > 30 55 Cl 0.00000000000000 0.77053985137643 0.00000000000000 35.453 > 31 56 Cl 0.27053985137643 0.50000000000000 0.00000000000000 35.453 > 32 57 Fe 0.00000000000000 0.00000000000000 0.00000000000000 55.845 > 57 58 Fe 0.00000000000000 0.50000000000000 0.50000000000000 55.845 > 57 59 Fe 0.50000000000000 0.00000000000000 0.50000000000000 55.845 > 57 60 Fe 0.50000000000000 0.50000000000000 0.00000000000000 55.845 > 57 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.3744781 0.0000000 0.0000000 0.0000000 3.3744781 0.0000000 0.0000000 0.0000000 3.3744781 -------------------------- Born effective charges -------------------------- 1 Li 1.1904634 0.0000000 0.0000000 0.0000000 1.1462101 0.3733421 0.0000000 0.3733421 1.1462101 2 Li 1.1462101 0.3733421 0.0000000 0.3733421 1.1462101 0.0000000 0.0000000 0.0000000 1.1904634 3 Li 1.1462101 -0.3733421 0.0000000 -0.3733421 1.1462101 0.0000000 0.0000000 0.0000000 1.1904634 4 Li 1.1904634 0.0000000 0.0000000 0.0000000 1.1462101 -0.3733421 0.0000000 -0.3733421 1.1462101 5 Li 1.1462101 0.0000000 0.3733421 0.0000000 1.1904634 0.0000000 0.3733421 0.0000000 1.1462101 6 Li 1.1462101 0.0000000 -0.3733421 0.0000000 1.1904634 0.0000000 -0.3733421 0.0000000 1.1462101 7 Cl -1.1516818 0.0000000 0.0000000 0.0000000 -1.1516818 0.0000000 0.0000000 0.0000000 -1.1516818 8 Cl -0.8235065 0.0000000 0.0000000 0.0000000 -0.8235065 0.0000000 0.0000000 0.0000000 -0.9931003 9 Cl -1.1516818 0.0000000 0.0000000 0.0000000 -1.1516818 0.0000000 0.0000000 0.0000000 -1.1516818 10 Cl -0.9931003 0.0000000 0.0000000 0.0000000 -0.8235065 0.0000000 0.0000000 0.0000000 -0.8235065 11 Cl -0.8235065 0.0000000 0.0000000 0.0000000 -0.8235065 0.0000000 0.0000000 0.0000000 -0.9931003 12 Cl -0.8235065 0.0000000 0.0000000 0.0000000 -0.9931003 0.0000000 0.0000000 0.0000000 -0.8235065 13 Cl -0.8235065 0.0000000 0.0000000 0.0000000 -0.9931003 0.0000000 0.0000000 0.0000000 -0.8235065 14 Cl -0.9931003 0.0000000 0.0000000 0.0000000 -0.8235065 0.0000000 0.0000000 0.0000000 -0.8235065 15 Fe 0.6178234 0.0000000 0.0000000 0.0000000 0.6178234 0.0000000 0.0000000 0.0000000 0.6178234 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (zzz) 0.00000001 (zzz) 0.00000001 (zzz) 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 ... [ 9 9 9 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.66, Number of G-points: 307, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/35) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 8.24e-05 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 3.716 ( 0.000 0.000 0.000) 0.000 3.716 ( 0.000 0.000 0.000) 0.000 3.716 ( 0.000 0.000 0.000) 0.000 3.876 ( 0.000 0.000 0.000) 0.000 3.876 ( 0.000 0.000 0.000) 0.000 3.876 ( 0.000 0.000 0.000) 0.000 3.907 ( 0.000 0.000 0.000) 0.000 3.907 ( 0.000 0.000 0.000) 0.000 3.907 ( 0.000 0.000 0.000) 0.000 4.134 ( 0.000 0.000 0.000) 0.000 4.134 ( 0.000 0.000 0.000) 0.000 4.134 ( 0.000 0.000 0.000) 0.000 5.760 ( 0.000 0.000 0.000) 0.000 5.760 ( 0.000 0.000 0.000) 0.000 5.760 ( 0.000 0.000 0.000) 0.000 6.392 ( 0.000 0.000 0.000) 0.000 6.392 ( 0.000 0.000 0.000) 0.000 6.413 ( 0.000 0.000 0.000) 0.000 6.413 ( 0.000 0.000 0.000) 0.000 6.413 ( 0.000 0.000 0.000) 0.000 6.632 ( 0.000 0.000 0.000) 0.000 6.632 ( 0.000 0.000 0.000) 0.000 6.632 ( 0.000 0.000 0.000) 0.000 6.882 ( 0.000 0.000 0.000) 0.000 6.882 ( 0.000 0.000 0.000) 0.000 6.908 ( 0.000 0.000 0.000) 0.000 6.908 ( 0.000 0.000 0.000) 0.000 6.908 ( 0.000 0.000 0.000) 0.000 7.536 ( 0.000 0.000 0.000) 0.000 7.536 ( 0.000 0.000 0.000) 0.000 7.536 ( 0.000 0.000 0.000) 0.000 7.662 ( 0.000 0.000 0.000) 0.000 7.751 ( 0.000 0.000 0.000) 0.000 7.751 ( 0.000 0.000 0.000) 0.000 7.751 ( 0.000 0.000 0.000) 0.000 8.702 ( 0.000 0.000 0.000) 0.000 8.702 ( 0.000 0.000 0.000) 0.000 8.702 ( 0.000 0.000 0.000) 0.000 10.568 ( 0.000 0.000 0.000) 0.000 10.568 ( 0.000 0.000 0.000) 0.000 10.568 ( 0.000 0.000 0.000) 0.000 12.456 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/35) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 8.24e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.545 ( -16.158 16.158 16.158) 27.987 0.545 ( -16.158 16.158 16.158) 27.987 0.940 ( -27.607 27.607 27.607) 47.817 3.616 ( 4.614 -4.614 -4.614) 7.991 3.616 ( 4.614 -4.614 -4.614) 7.991 3.788 ( 3.748 -3.748 -3.748) 6.492 3.806 ( -0.813 0.813 0.813) 1.407 3.899 ( 0.049 -0.049 -0.049) 0.085 3.899 ( 0.049 -0.049 -0.049) 0.085 3.965 ( -3.880 3.880 3.880) 6.720 3.965 ( -3.880 3.880 3.880) 6.720 4.045 ( -6.615 6.615 6.615) 11.458 4.256 ( -5.789 5.789 5.789) 10.026 4.258 ( -6.851 6.851 6.851) 11.866 4.258 ( -6.851 6.851 6.851) 11.866 5.776 ( -0.797 0.797 0.797) 1.381 5.776 ( -0.797 0.797 0.797) 1.381 5.943 ( -2.176 2.176 2.176) 3.769 6.385 ( 1.057 -1.057 -1.057) 1.831 6.385 ( 1.057 -1.057 -1.057) 1.831 6.399 ( 0.368 -0.368 -0.368) 0.638 6.399 ( 0.368 -0.368 -0.368) 0.638 6.401 ( 0.739 -0.739 -0.739) 1.279 6.561 ( 4.244 -4.244 -4.244) 7.350 6.624 ( 0.200 -0.200 -0.200) 0.346 6.624 ( 0.200 -0.200 -0.200) 0.346 6.880 ( 0.105 -0.105 -0.105) 0.182 6.880 ( 0.105 -0.105 -0.105) 0.182 6.898 ( 0.576 -0.576 -0.576) 0.997 6.898 ( 0.576 -0.576 -0.576) 0.997 7.531 ( 0.257 -0.257 -0.257) 0.445 7.574 ( -1.962 1.962 1.962) 3.399 7.574 ( -1.962 1.962 1.962) 3.399 7.643 ( 1.075 -1.075 -1.075) 1.862 7.732 ( 0.827 -0.827 -0.827) 1.433 7.732 ( 0.827 -0.827 -0.827) 1.433 7.793 ( -3.248 3.248 3.248) 5.625 8.268 ( -1.183 1.183 1.183) 2.049 8.694 ( 0.479 -0.479 -0.479) 0.830 8.694 ( 0.479 -0.479 -0.479) 0.830 10.307 ( 0.776 -0.776 -0.776) 1.345 10.478 ( 5.338 -5.338 -5.338) 9.245 10.478 ( 5.338 -5.338 -5.338) 9.245 11.548 ( 2.087 -2.087 -2.087) 3.615 12.328 ( 7.537 -7.537 -7.537) 13.055 ======================= Grid point 2 (3/35) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 8.24e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.066 ( -15.015 15.015 15.015) 26.006 1.066 ( -15.015 15.015 15.015) 26.006 1.808 ( -24.081 24.081 24.081) 41.709 3.437 ( 6.124 -6.124 -6.124) 10.606 3.437 ( 6.124 -6.124 -6.124) 10.606 3.674 ( 2.936 -2.936 -2.936) 5.086 3.895 ( -4.580 4.580 4.580) 7.932 3.910 ( -0.679 0.679 0.679) 1.177 3.910 ( -0.679 0.679 0.679) 1.177 4.107 ( -4.473 4.473 4.473) 7.748 4.107 ( -4.473 4.473 4.473) 7.748 4.301 ( -8.312 8.312 8.312) 14.397 4.464 ( -6.306 6.306 6.306) 10.922 4.547 ( -10.027 10.027 10.027) 17.367 4.547 ( -10.027 10.027 10.027) 17.367 5.800 ( -0.486 0.486 0.486) 0.841 5.800 ( -0.486 0.486 0.486) 0.841 6.006 ( -0.857 0.857 0.857) 1.485 6.297 ( 4.055 -4.055 -4.055) 7.024 6.297 ( 4.055 -4.055 -4.055) 7.024 6.360 ( 7.534 -7.534 -7.534) 13.049 6.364 ( 1.458 -1.458 -1.458) 2.525 6.402 ( -0.273 0.273 0.273) 0.472 6.402 ( -0.273 0.273 0.273) 0.472 6.639 ( -1.140 1.140 1.140) 1.974 6.639 ( -1.140 1.140 1.140) 1.974 6.871 ( 0.679 -0.679 -0.679) 1.176 6.871 ( 0.679 -0.679 -0.679) 1.176 6.883 ( -0.206 0.206 0.206) 0.356 6.883 ( -0.206 0.206 0.206) 0.356 7.521 ( 0.304 -0.304 -0.304) 0.527 7.582 ( 2.412 -2.412 -2.412) 4.178 7.582 ( 2.412 -2.412 -2.412) 4.178 7.596 ( 1.665 -1.665 -1.665) 2.884 7.788 ( -5.228 5.228 5.228) 9.054 7.788 ( -5.228 5.228 5.228) 9.054 7.939 ( -4.647 4.647 4.647) 8.049 8.373 ( -6.357 6.357 6.357) 11.010 8.671 ( 0.826 -0.826 -0.826) 1.431 8.671 ( 0.826 -0.826 -0.826) 1.431 10.224 ( 9.729 -9.729 -9.729) 16.852 10.224 ( 9.729 -9.729 -9.729) 16.852 10.269 ( 1.551 -1.551 -1.551) 2.687 11.442 ( 4.510 -4.510 -4.510) 7.811 11.979 ( 12.695 -12.695 -12.695) 21.989 ======================= Grid point 3 (4/35) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 8.24e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.528 ( -12.435 12.435 12.435) 21.538 1.528 ( -12.435 12.435 12.435) 21.538 2.496 ( -16.542 16.542 16.542) 28.651 3.215 ( 6.909 -6.909 -6.909) 11.966 3.215 ( 6.909 -6.909 -6.909) 11.966 3.597 ( 1.691 -1.691 -1.691) 2.928 3.938 ( -0.849 0.849 0.849) 1.470 3.938 ( -0.849 0.849 0.849) 1.470 4.114 ( -8.615 8.615 8.615) 14.922 4.248 ( -3.792 3.792 3.792) 6.568 4.248 ( -3.792 3.792 3.792) 6.568 4.559 ( -6.453 6.453 6.453) 11.176 4.656 ( -4.979 4.979 4.979) 8.624 4.890 ( -10.052 10.052 10.052) 17.411 4.890 ( -10.052 10.052 10.052) 17.411 5.805 ( 0.064 -0.064 -0.064) 0.111 5.805 ( 0.064 -0.064 -0.064) 0.111 5.934 ( 6.288 -6.288 -6.288) 10.891 6.126 ( 4.827 -4.827 -4.827) 8.361 6.127 ( 5.889 -5.889 -5.889) 10.200 6.127 ( 5.889 -5.889 -5.889) 10.200 6.310 ( 1.690 -1.690 -1.690) 2.928 6.414 ( -0.442 0.442 0.442) 0.766 6.414 ( -0.442 0.442 0.442) 0.766 6.674 ( -0.492 0.492 0.492) 0.853 6.674 ( -0.492 0.492 0.492) 0.853 6.849 ( 0.549 -0.549 -0.549) 0.951 6.849 ( 0.549 -0.549 -0.549) 0.951 6.926 ( -2.579 2.579 2.579) 4.468 6.926 ( -2.579 2.579 2.579) 4.468 7.462 ( 4.296 -4.296 -4.296) 7.441 7.462 ( 4.296 -4.296 -4.296) 7.441 7.513 ( 0.179 -0.179 -0.179) 0.309 7.541 ( 1.489 -1.489 -1.489) 2.579 8.036 ( -9.159 9.159 9.159) 15.863 8.036 ( -9.159 9.159 9.159) 15.863 8.041 ( -1.484 1.484 1.484) 2.571 8.638 ( 1.233 -1.233 -1.233) 2.135 8.638 ( 1.233 -1.233 -1.233) 2.135 8.756 ( -16.385 16.385 16.385) 28.380 9.858 ( 11.622 -11.622 -11.622) 20.130 9.858 ( 11.622 -11.622 -11.622) 20.130 10.193 ( 3.438 -3.438 -3.438) 5.955 11.186 ( 12.059 -12.059 -12.059) 20.887 11.599 ( 7.826 -7.826 -7.826) 13.554 ======================= Grid point 4 (5/35) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 8.24e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.849 ( -5.814 5.814 5.814) 10.069 1.849 ( -5.814 5.814 5.814) 10.069 2.867 ( -5.596 5.596 5.596) 9.692 3.018 ( 3.953 -3.953 -3.953) 6.846 3.018 ( 3.953 -3.953 -3.953) 6.846 3.560 ( 0.539 -0.539 -0.539) 0.933 3.959 ( -0.367 0.367 0.367) 0.635 3.959 ( -0.367 0.367 0.367) 0.635 4.341 ( -1.522 1.522 1.522) 2.636 4.341 ( -1.522 1.522 1.522) 2.636 4.441 ( -9.949 9.949 9.949) 17.232 4.659 ( 1.664 -1.664 -1.664) 2.883 4.775 ( -1.952 1.952 1.952) 3.381 5.164 ( -5.245 5.245 5.245) 9.085 5.164 ( -5.245 5.245 5.245) 9.085 5.696 ( 5.197 -5.197 -5.197) 9.001 5.818 ( -1.355 1.355 1.355) 2.346 5.818 ( -1.355 1.355 1.355) 2.346 5.931 ( 5.268 -5.268 -5.268) 9.124 5.931 ( 5.268 -5.268 -5.268) 9.124 6.030 ( 1.537 -1.537 -1.537) 2.662 6.265 ( 0.803 -0.803 -0.803) 1.391 6.427 ( -0.258 0.258 0.258) 0.448 6.427 ( -0.258 0.258 0.258) 0.448 6.673 ( 0.218 -0.218 -0.218) 0.378 6.673 ( 0.218 -0.218 -0.218) 0.378 6.836 ( 0.207 -0.207 -0.207) 0.359 6.836 ( 0.207 -0.207 -0.207) 0.359 7.035 ( -3.030 3.030 3.030) 5.247 7.035 ( -3.030 3.030 3.030) 5.247 7.323 ( 3.341 -3.341 -3.341) 5.786 7.323 ( 3.341 -3.341 -3.341) 5.786 7.505 ( 0.596 -0.596 -0.596) 1.032 7.510 ( 0.048 -0.048 -0.048) 0.083 8.065 ( -0.239 0.239 0.239) 0.414 8.349 ( -8.493 8.493 8.493) 14.711 8.349 ( -8.493 8.493 8.493) 14.711 8.574 ( 3.090 -3.090 -3.090) 5.353 8.574 ( 3.090 -3.090 -3.090) 5.353 9.386 ( -20.040 20.040 20.040) 34.711 9.524 ( 6.749 -6.749 -6.749) 11.690 9.524 ( 6.749 -6.749 -6.749) 11.690 9.961 ( 12.346 -12.346 -12.346) 21.384 10.782 ( 8.118 -8.118 -8.118) 14.061 11.460 ( 1.673 -1.673 -1.673) 2.898 ======================= Grid point 10 (6/35) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 8.24e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.629 ( -0.000 0.000 27.818) 27.818 0.629 ( -0.000 0.000 27.818) 27.818 1.074 ( -0.000 0.000 46.587) 46.587 3.552 ( 0.000 -0.000 -10.985) 10.985 3.552 ( 0.000 -0.000 -10.985) 10.985 3.850 ( 0.000 -0.000 -1.383) 1.383 3.850 ( 0.000 -0.000 -1.383) 1.383 3.879 ( -0.000 0.000 0.295) 0.295 3.917 ( -0.000 0.000 8.394) 8.394 3.948 ( -0.000 0.000 3.455) 3.455 4.033 ( -0.000 0.000 8.997) 8.997 4.033 ( -0.000 0.000 8.997) 8.997 4.265 ( -0.000 0.000 8.937) 8.937 4.265 ( -0.000 0.000 8.937) 8.937 4.333 ( -0.000 0.000 16.622) 16.622 5.737 ( 0.000 -0.000 -2.132) 2.132 5.737 ( 0.000 -0.000 -2.132) 2.132 5.998 ( -0.000 0.000 7.340) 7.340 6.380 ( 0.000 -0.000 -3.161) 3.161 6.380 ( 0.000 -0.000 -3.161) 3.161 6.387 ( 0.000 -0.000 -0.405) 0.405 6.412 ( 0.000 -0.000 -0.084) 0.084 6.431 ( -0.000 0.000 3.706) 3.706 6.584 ( 0.000 -0.000 -4.263) 4.263 6.599 ( 0.000 -0.000 -2.293) 2.293 6.599 ( 0.000 -0.000 -2.293) 2.293 6.872 ( 0.000 -0.000 -0.898) 0.898 6.891 ( -0.000 0.000 1.142) 1.142 6.920 ( -0.000 0.000 1.040) 1.040 6.920 ( -0.000 0.000 1.040) 1.040 7.556 ( -0.000 0.000 1.688) 1.688 7.556 ( -0.000 0.000 1.688) 1.688 7.597 ( -0.000 0.000 5.383) 5.383 7.637 ( 0.000 -0.000 -2.126) 2.126 7.734 ( 0.000 -0.000 -1.483) 1.483 7.734 ( 0.000 -0.000 -1.483) 1.483 7.774 ( -0.000 0.000 3.830) 3.830 8.308 ( -0.000 0.000 4.946) 4.946 8.683 ( 0.000 -0.000 -1.767) 1.767 8.683 ( 0.000 -0.000 -1.767) 1.767 10.283 ( 0.000 -0.000 -3.385) 3.385 10.444 ( 0.000 -0.000 -10.866) 10.866 10.444 ( 0.000 -0.000 -10.866) 10.866 11.529 ( 0.000 -0.000 -4.813) 4.813 12.287 ( 0.000 -0.000 -14.836) 14.836 ======================= Grid point 11 (7/35) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 8.24e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.023 ( -7.781 7.781 23.817) 26.236 1.040 ( -8.549 8.549 24.815) 27.604 1.719 ( -12.781 12.781 36.861) 41.053 3.416 ( 0.986 -0.986 -11.311) 11.397 3.441 ( -0.186 0.186 -10.790) 10.794 3.703 ( 5.932 -5.932 -2.242) 8.683 3.798 ( 1.179 -1.179 -0.511) 1.744 3.991 ( 1.791 -1.791 9.571) 9.901 4.023 ( -5.062 5.062 3.694) 8.055 4.069 ( -4.391 4.391 5.831) 8.518 4.095 ( 2.112 -2.112 8.639) 9.141 4.199 ( -5.920 5.920 7.166) 11.021 4.410 ( -3.956 3.956 8.052) 9.805 4.454 ( -6.949 6.949 10.242) 14.195 4.598 ( -4.506 4.506 19.715) 20.719 5.721 ( -1.267 1.267 -3.882) 4.276 5.750 ( -3.242 3.242 -4.065) 6.127 6.064 ( 1.201 -1.201 5.927) 6.165 6.304 ( 2.581 -2.581 -5.659) 6.734 6.315 ( 2.006 -2.006 -5.542) 6.226 6.381 ( 0.406 -0.406 -0.516) 0.772 6.405 ( 0.374 -0.374 0.269) 0.593 6.441 ( 5.638 -5.638 -4.687) 9.248 6.462 ( 1.980 -1.980 4.214) 5.060 6.599 ( -1.772 1.772 -0.892) 2.660 6.616 ( -2.025 2.025 -0.537) 2.913 6.860 ( -0.113 0.113 -1.213) 1.224 6.893 ( 2.627 -2.627 1.111) 3.877 6.910 ( 0.289 -0.289 2.755) 2.785 6.921 ( 1.138 -1.138 1.625) 2.287 7.549 ( 1.748 -1.748 1.293) 2.790 7.575 ( 0.876 -0.876 -0.732) 1.439 7.600 ( 0.872 -0.872 -2.712) 2.980 7.657 ( 2.088 -2.088 1.805) 3.462 7.710 ( -1.493 1.493 -0.028) 2.111 7.759 ( -4.135 4.135 5.170) 7.806 7.919 ( -5.316 5.316 9.371) 12.014 8.366 ( -0.695 0.695 6.916) 6.985 8.654 ( 0.323 -0.323 -2.852) 2.888 8.671 ( -0.650 0.650 -1.776) 2.000 10.244 ( 4.908 -4.908 -14.680) 16.239 10.245 ( -0.050 0.050 -5.813) 5.813 10.251 ( 4.076 -4.076 -13.595) 14.766 11.447 ( 1.636 -1.636 -6.835) 7.216 12.011 ( 6.780 -6.780 -20.320) 22.469 ======================= Grid point 12 (8/35) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 8.24e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.456 ( -9.146 9.146 19.037) 23.015 1.502 ( -8.843 8.843 22.113) 25.404 2.357 ( -13.436 13.436 22.366) 29.347 3.253 ( 3.336 -3.336 -9.710) 10.795 3.292 ( 4.406 -4.406 -7.495) 9.747 3.566 ( 2.917 -2.917 -4.202) 5.888 3.827 ( -4.903 4.903 -1.908) 7.192 4.072 ( -0.487 0.487 8.496) 8.524 4.093 ( 4.346 -4.346 9.843) 11.604 4.206 ( -4.914 4.914 2.701) 7.456 4.246 ( -3.896 3.896 9.046) 10.592 4.424 ( -8.581 8.581 3.082) 12.521 4.594 ( -5.145 5.145 5.784) 9.296 4.762 ( -9.362 9.362 10.927) 17.166 4.928 ( -5.400 5.400 18.199) 19.737 5.701 ( -1.946 1.946 -5.977) 6.581 5.756 ( -2.170 2.170 -7.262) 7.884 6.056 ( 4.114 -4.114 2.068) 6.175 6.146 ( 5.302 -5.302 -8.350) 11.223 6.153 ( 4.336 -4.336 -6.837) 9.185 6.244 ( 6.559 -6.559 -3.912) 10.067 6.355 ( 1.924 -1.924 1.001) 2.900 6.410 ( -0.358 0.358 0.434) 0.667 6.471 ( 2.260 -2.260 4.799) 5.766 6.641 ( -2.018 2.018 -0.430) 2.886 6.677 ( -1.971 1.971 2.416) 3.689 6.843 ( 1.991 -1.991 0.067) 2.816 6.860 ( -1.288 1.288 -1.239) 2.202 6.912 ( 1.331 -1.331 2.525) 3.150 6.954 ( -0.430 0.430 5.227) 5.262 7.478 ( 3.974 -3.974 -4.526) 7.215 7.499 ( 2.750 -2.750 -2.402) 4.571 7.547 ( 1.053 -1.053 -2.535) 2.939 7.601 ( 3.524 -3.524 2.622) 5.631 7.827 ( -7.049 7.049 1.027) 10.022 7.992 ( -7.806 7.806 10.839) 15.470 8.130 ( -1.148 1.148 11.362) 11.478 8.598 ( -12.092 12.092 12.595) 21.238 8.604 ( 0.571 -0.571 -4.538) 4.610 8.673 ( -0.408 0.408 1.137) 1.276 9.922 ( 8.295 -8.295 -15.762) 19.648 9.932 ( 8.184 -8.184 -15.962) 19.717 10.195 ( 0.512 -0.512 -5.084) 5.135 11.271 ( 7.372 -7.372 -11.722) 15.687 11.605 ( 6.542 -6.542 -19.125) 21.245 ======================= Grid point 13 (9/35) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 8.24e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.815 ( -6.140 6.140 12.974) 15.612 1.883 ( -4.278 4.278 17.908) 18.903 2.741 ( -7.059 7.059 3.583) 10.606 3.069 ( 4.332 -4.332 -5.976) 8.559 3.122 ( 4.803 -4.803 -1.257) 6.908 3.486 ( -0.548 0.548 -5.722) 5.775 3.927 ( -3.815 3.815 0.207) 5.399 4.091 ( 4.659 -4.659 8.020) 10.379 4.213 ( -5.409 5.409 3.448) 8.391 4.312 ( -2.590 2.590 0.743) 3.738 4.437 ( -3.584 3.584 10.154) 11.348 4.599 ( -4.984 4.984 -1.297) 7.167 4.743 ( -3.331 3.331 3.152) 5.668 5.077 ( -8.080 8.080 9.431) 14.816 5.184 ( -2.496 2.496 8.481) 9.186 5.652 ( 1.615 -1.615 -11.732) 11.952 5.704 ( -4.158 4.158 -3.039) 6.619 5.927 ( 4.426 -4.426 -0.204) 6.262 5.983 ( 4.398 -4.398 -5.070) 8.025 5.999 ( 4.774 -4.774 -3.505) 7.607 6.069 ( 4.685 -4.685 -2.245) 6.996 6.328 ( 2.628 -2.628 3.582) 5.162 6.424 ( -0.387 0.387 0.385) 0.669 6.472 ( 1.911 -1.911 3.848) 4.702 6.660 ( -0.576 0.576 -1.021) 1.305 6.717 ( 1.661 -1.661 3.459) 4.181 6.829 ( -0.608 0.608 0.500) 0.995 6.858 ( 0.735 -0.735 -0.665) 1.234 6.965 ( -3.468 3.468 2.625) 5.562 7.046 ( -1.451 1.451 5.953) 6.297 7.337 ( 3.388 -3.388 -4.205) 6.375 7.377 ( 4.144 -4.144 -4.550) 7.419 7.504 ( 0.518 -0.518 -1.659) 1.814 7.574 ( 2.749 -2.749 4.511) 5.955 7.982 ( -5.603 5.603 -1.304) 8.031 8.259 ( -3.204 3.204 6.852) 8.215 8.315 ( -8.855 8.855 11.976) 17.328 8.518 ( 1.252 -1.252 -7.940) 8.135 8.676 ( 1.990 -1.990 3.565) 4.542 9.154 ( -18.630 18.630 16.789) 31.241 9.578 ( 7.310 -7.310 -11.445) 15.422 9.590 ( 6.733 -6.733 -10.119) 13.895 10.073 ( 6.431 -6.431 -7.016) 11.486 10.846 ( 10.905 -10.905 -17.458) 23.295 11.402 ( -0.791 0.791 -9.803) 9.866 ======================= Grid point 14 (10/35) ======================= q-point: (-0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 8.24e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.943 ( 3.774 -3.774 2.704) 5.983 2.007 ( 7.200 -7.200 7.573) 12.689 2.796 ( -2.239 2.239 -6.366) 7.111 2.999 ( -1.369 1.369 1.941) 2.741 3.083 ( 1.521 -1.521 4.394) 4.892 3.459 ( -2.841 2.841 -6.039) 7.253 3.990 ( -0.548 0.548 2.908) 3.009 4.064 ( 4.440 -4.440 5.241) 8.179 4.308 ( -0.812 0.812 -1.913) 2.232 4.329 ( 0.472 -0.472 -1.940) 2.052 4.491 ( 2.072 -2.072 -10.161) 10.575 4.660 ( -0.100 0.100 5.698) 5.700 4.788 ( 0.758 -0.758 -0.846) 1.365 5.176 ( 3.612 -3.612 -5.791) 7.722 5.276 ( -0.065 0.065 6.304) 6.305 5.554 ( -4.009 4.009 -6.338) 8.504 5.823 ( 2.931 -2.931 -3.005) 5.121 5.829 ( -3.568 3.568 1.269) 5.203 5.895 ( -1.376 1.376 2.689) 3.320 5.924 ( -0.241 0.241 3.619) 3.635 6.016 ( -0.361 0.361 0.126) 0.525 6.325 ( 2.334 -2.334 5.799) 6.673 6.430 ( 0.160 -0.160 0.152) 0.273 6.470 ( 1.727 -1.727 2.815) 3.726 6.663 ( -0.699 0.699 -0.445) 1.085 6.707 ( 1.907 -1.907 2.926) 3.979 6.829 ( 0.760 -0.760 -1.343) 1.721 6.860 ( -0.256 0.256 2.643) 2.668 7.052 ( 3.164 -3.164 -2.882) 5.322 7.061 ( -1.145 1.145 0.678) 1.756 7.260 ( 0.270 -0.270 -3.241) 3.263 7.326 ( -2.436 2.436 5.438) 6.438 7.492 ( -0.537 0.537 -0.491) 0.905 7.571 ( 2.423 -2.423 5.055) 6.107 8.026 ( -1.103 1.103 -3.158) 3.522 8.333 ( 4.698 -4.698 -12.540) 14.191 8.410 ( -5.113 5.113 -0.041) 7.230 8.590 ( -4.200 4.200 6.657) 8.922 8.602 ( 8.126 -8.126 2.050) 11.674 9.382 ( -3.984 3.984 -4.333) 7.108 9.452 ( -3.325 3.325 0.615) 4.743 9.633 ( 14.053 -14.053 -13.402) 23.970 9.852 ( -9.735 9.735 16.801) 21.721 10.655 ( -6.099 6.099 -2.557) 8.996 11.366 ( -3.890 3.890 -6.610) 8.600 ======================= Grid point 15 (11/35) ======================= q-point: (-0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 8.24e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.728 ( 13.052 -13.052 -4.502) 18.999 1.769 ( 15.655 -15.655 -0.899) 22.158 2.642 ( 9.461 -9.461 -11.122) 17.399 3.154 ( -6.412 6.412 7.265) 11.620 3.172 ( -3.775 3.775 7.174) 8.942 3.475 ( -4.440 4.440 -5.755) 8.518 4.014 ( 3.854 -3.854 2.603) 6.040 4.020 ( 2.147 -2.147 5.183) 6.007 4.141 ( 6.428 -6.428 -10.686) 14.030 4.257 ( 3.169 -3.169 -3.063) 5.428 4.347 ( 2.763 -2.763 -4.474) 5.940 4.607 ( 5.715 -5.715 -3.689) 8.884 4.693 ( 4.193 -4.193 -5.658) 8.196 4.962 ( 8.141 -8.141 -7.073) 13.513 5.158 ( 12.894 -12.894 0.917) 18.258 5.625 ( -6.424 6.424 -6.343) 11.080 5.845 ( -0.569 0.569 0.499) 0.947 5.894 ( -6.060 6.060 6.463) 10.734 6.019 ( -4.404 4.404 2.086) 6.568 6.081 ( -4.241 4.241 2.841) 6.636 6.081 ( -6.022 6.022 6.084) 10.466 6.348 ( 1.394 -1.394 5.415) 5.763 6.425 ( 0.706 -0.706 0.992) 1.407 6.457 ( 1.769 -1.769 2.041) 3.229 6.671 ( -0.205 0.205 -1.106) 1.143 6.697 ( 1.703 -1.703 1.633) 2.909 6.802 ( -0.610 0.610 -2.453) 2.600 6.885 ( 0.288 -0.288 0.403) 0.574 6.941 ( 2.829 -2.829 -0.737) 4.068 6.997 ( 3.876 -3.876 -1.325) 5.639 7.331 ( -6.029 6.029 -0.437) 8.537 7.475 ( -3.152 3.152 7.792) 8.977 7.516 ( -1.591 1.591 0.401) 2.285 7.578 ( 2.215 -2.215 5.483) 6.315 7.968 ( 1.156 -1.156 -7.628) 7.802 8.052 ( 6.598 -6.598 -12.952) 15.963 8.328 ( 11.359 -11.359 2.911) 16.326 8.556 ( -3.546 3.546 -1.521) 5.241 8.669 ( 0.011 -0.011 2.311) 2.311 8.974 ( 19.545 -19.545 -15.168) 31.529 9.666 ( -12.831 12.831 5.037) 18.832 9.700 ( -12.307 12.307 7.216) 18.842 10.138 ( -4.640 4.640 3.438) 7.407 11.009 ( -15.983 15.983 12.035) 25.608 11.434 ( -8.371 8.371 -4.216) 12.567 ======================= Grid point 16 (12/35) ======================= q-point: (-0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 8.24e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.328 ( 17.329 -17.329 -5.072) 25.026 1.356 ( 18.907 -18.907 -2.764) 26.881 2.152 ( 22.418 -22.418 -10.748) 33.476 3.349 ( -5.523 5.523 4.284) 8.909 3.385 ( -6.153 6.153 7.390) 11.416 3.528 ( -6.178 6.178 -5.659) 10.410 3.897 ( 4.305 -4.305 -5.588) 8.264 3.961 ( 2.725 -2.725 1.627) 4.184 4.052 ( 2.856 -2.856 6.233) 7.427 4.135 ( 4.805 -4.805 -2.647) 7.293 4.217 ( 4.563 -4.563 -4.229) 7.715 4.380 ( 8.866 -8.866 -5.707) 13.777 4.506 ( 5.681 -5.681 -6.611) 10.404 4.693 ( 10.439 -10.439 -3.230) 15.112 4.821 ( 15.963 -15.963 -1.205) 22.607 5.677 ( -3.897 3.897 -4.418) 7.063 5.860 ( 0.601 -0.601 1.141) 1.423 6.029 ( -0.511 0.511 1.548) 1.708 6.176 ( -7.603 7.603 1.406) 10.844 6.251 ( -4.657 4.657 2.812) 7.161 6.268 ( -7.839 7.839 4.917) 12.127 6.372 ( 0.188 -0.188 1.909) 1.928 6.422 ( 1.294 -1.294 2.145) 2.820 6.438 ( 1.590 -1.590 1.287) 2.591 6.639 ( 0.421 -0.421 -2.599) 2.666 6.652 ( 2.263 -2.263 -1.199) 3.418 6.816 ( -2.119 2.119 -0.886) 3.125 6.862 ( -0.273 0.273 -1.221) 1.281 6.922 ( 2.193 -2.193 0.075) 3.102 6.933 ( 1.266 -1.266 3.482) 3.915 7.456 ( -5.134 5.134 -0.545) 7.280 7.565 ( -2.122 2.122 0.573) 3.055 7.592 ( 1.719 -1.719 4.652) 5.249 7.616 ( -1.969 1.969 6.808) 7.355 7.803 ( 4.675 -4.675 -7.939) 10.331 7.819 ( 3.501 -3.501 -7.944) 9.360 8.111 ( 11.384 -11.384 1.635) 16.182 8.495 ( 11.149 -11.149 -5.844) 16.816 8.616 ( -2.920 2.920 -1.039) 4.258 8.683 ( 0.033 -0.033 0.899) 0.900 10.025 ( -13.756 13.756 3.764) 19.815 10.060 ( -12.756 12.756 5.022) 18.725 10.226 ( -2.718 2.718 0.037) 3.844 11.363 ( -6.446 6.446 4.003) 9.956 11.728 ( -17.781 17.781 3.187) 25.347 ======================= Grid point 17 (13/35) ======================= q-point: (-0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 8.24e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.883 ( 19.372 -19.372 0.000) 27.396 0.899 ( 20.198 -20.198 0.000) 28.564 1.485 ( 30.385 -30.385 0.000) 42.970 3.497 ( -5.817 5.817 0.000) 8.226 3.548 ( -4.518 4.518 0.000) 6.390 3.649 ( -7.711 7.711 0.000) 10.906 3.809 ( 1.139 -1.139 0.000) 1.611 3.933 ( 1.395 -1.395 0.000) 1.972 4.001 ( 4.885 -4.885 0.000) 6.909 4.035 ( 3.852 -3.852 0.000) 5.447 4.073 ( 5.186 -5.186 0.000) 7.334 4.135 ( 8.642 -8.642 0.000) 12.222 4.333 ( 5.983 -5.983 0.000) 8.461 4.441 ( 10.471 -10.471 0.000) 14.808 4.471 ( 13.910 -13.910 0.000) 19.671 5.715 ( -2.136 2.136 0.000) 3.020 5.832 ( 2.299 -2.299 0.000) 3.252 6.005 ( 2.757 -2.757 0.000) 3.899 6.327 ( -4.953 4.953 0.000) 7.004 6.349 ( -2.970 2.970 0.000) 4.200 6.385 ( -0.463 0.463 0.000) 0.655 6.410 ( 0.656 -0.656 0.000) 0.927 6.416 ( 1.066 -1.066 0.000) 1.508 6.472 ( -6.862 6.862 0.000) 9.704 6.606 ( 0.611 -0.611 0.000) 0.864 6.625 ( -0.208 0.208 0.000) 0.294 6.860 ( -1.990 1.990 0.000) 2.815 6.868 ( -0.565 0.565 0.000) 0.798 6.892 ( 0.771 -0.771 0.000) 1.090 6.930 ( 0.940 -0.940 0.000) 1.329 7.531 ( -1.692 1.692 0.000) 2.392 7.578 ( 1.829 -1.829 0.000) 2.586 7.614 ( -1.877 1.877 0.000) 2.655 7.662 ( 4.625 -4.625 0.000) 6.540 7.708 ( -0.055 0.055 0.000) 0.077 7.715 ( -1.667 1.667 0.000) 2.357 7.886 ( 7.813 -7.813 0.000) 11.049 8.322 ( 3.919 -3.919 0.000) 5.542 8.663 ( -1.825 1.825 0.000) 2.582 8.691 ( -0.300 0.300 0.000) 0.425 10.277 ( -1.913 1.913 0.000) 2.705 10.322 ( -10.618 10.618 0.000) 15.016 10.342 ( -9.746 9.746 0.000) 13.783 11.489 ( -4.010 4.010 0.000) 5.671 12.124 ( -14.371 14.371 0.000) 20.324 ======================= Grid point 20 (14/35) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 8.24e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.221 ( -0.000 0.000 25.387) 25.387 1.221 ( -0.000 0.000 25.387) 25.387 2.019 ( -0.000 0.000 37.620) 37.620 3.281 ( 0.000 -0.000 -13.208) 13.208 3.281 ( 0.000 -0.000 -13.208) 13.208 3.859 ( -0.000 0.000 2.139) 2.139 3.859 ( -0.000 0.000 2.139) 2.139 3.888 ( -0.000 0.000 0.445) 0.445 4.042 ( -0.000 0.000 4.608) 4.608 4.160 ( -0.000 0.000 13.100) 13.100 4.236 ( -0.000 0.000 8.201) 8.201 4.236 ( -0.000 0.000 8.201) 8.201 4.466 ( -0.000 0.000 8.970) 8.970 4.466 ( -0.000 0.000 8.970) 8.970 4.777 ( -0.000 0.000 21.193) 21.193 5.658 ( 0.000 -0.000 -5.342) 5.342 5.658 ( 0.000 -0.000 -5.342) 5.342 6.139 ( -0.000 0.000 3.897) 3.897 6.275 ( 0.000 -0.000 -5.728) 5.728 6.275 ( 0.000 -0.000 -5.728) 5.728 6.373 ( 0.000 -0.000 -0.831) 0.831 6.410 ( 0.000 -0.000 -0.099) 0.099 6.450 ( 0.000 -0.000 -7.577) 7.577 6.541 ( -0.000 0.000 4.956) 4.956 6.571 ( -0.000 0.000 0.290) 0.290 6.571 ( -0.000 0.000 0.290) 0.290 6.845 ( 0.000 -0.000 -1.379) 1.379 6.954 ( -0.000 0.000 5.004) 5.004 6.957 ( -0.000 0.000 2.444) 2.444 6.957 ( -0.000 0.000 2.444) 2.444 7.575 ( 0.000 -0.000 -3.199) 3.199 7.594 ( -0.000 0.000 0.608) 0.608 7.594 ( -0.000 0.000 0.608) 0.608 7.701 ( 0.000 -0.000 -0.375) 0.375 7.701 ( 0.000 -0.000 -0.375) 0.375 7.765 ( -0.000 0.000 9.370) 9.370 7.967 ( -0.000 0.000 14.840) 14.840 8.460 ( -0.000 0.000 8.359) 8.359 8.619 ( 0.000 -0.000 -4.114) 4.114 8.619 ( 0.000 -0.000 -4.114) 4.114 10.120 ( 0.000 -0.000 -17.274) 17.274 10.120 ( 0.000 -0.000 -17.274) 17.274 10.166 ( 0.000 -0.000 -7.367) 7.367 11.376 ( 0.000 -0.000 -8.657) 8.657 11.834 ( 0.000 -0.000 -24.848) 24.848 ======================= Grid point 21 (15/35) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 8.24e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.541 ( -4.163 4.163 22.401) 23.162 1.578 ( -6.824 6.824 23.159) 25.089 2.443 ( -3.993 3.993 26.836) 27.424 3.138 ( -0.522 0.522 -13.487) 13.507 3.174 ( -3.129 3.129 -12.927) 13.664 3.691 ( 8.581 -8.581 0.931) 12.171 3.825 ( 3.423 -3.423 3.002) 5.697 4.084 ( -7.840 7.840 2.277) 11.319 4.188 ( -4.948 4.948 4.283) 8.204 4.240 ( 1.607 -1.607 11.359) 11.584 4.278 ( 2.721 -2.721 6.003) 7.130 4.355 ( -2.539 2.539 7.350) 8.180 4.588 ( -1.930 1.930 8.414) 8.846 4.681 ( -8.166 8.166 10.217) 15.419 5.038 ( -2.911 2.911 18.067) 18.530 5.596 ( -0.895 0.895 -7.435) 7.542 5.613 ( -2.082 2.082 -8.408) 8.909 6.134 ( 2.280 -2.280 -0.301) 3.238 6.170 ( 3.389 -3.389 -5.639) 7.401 6.175 ( 3.690 -3.690 -5.716) 7.740 6.310 ( 4.010 -4.010 -6.349) 8.513 6.378 ( -0.787 0.787 0.246) 1.140 6.413 ( -0.125 0.125 0.442) 0.476 6.564 ( 1.400 -1.400 3.220) 3.780 6.598 ( -1.355 1.355 1.039) 2.180 6.633 ( -3.374 3.374 2.064) 5.199 6.830 ( -0.140 0.140 -1.418) 1.432 6.940 ( 3.930 -3.930 3.260) 6.443 6.975 ( 1.232 -1.232 3.444) 3.860 7.022 ( 0.098 -0.098 7.355) 7.357 7.528 ( 3.428 -3.428 -3.593) 6.034 7.535 ( 1.149 -1.149 -2.883) 3.310 7.541 ( 3.040 -3.040 -2.884) 5.177 7.696 ( 1.860 -1.860 3.738) 4.571 7.746 ( -2.759 2.759 3.455) 5.212 7.947 ( -5.994 5.994 9.984) 13.098 8.240 ( -3.390 3.390 17.988) 18.616 8.520 ( -3.207 3.207 4.825) 6.622 8.559 ( 0.521 -0.521 -5.964) 6.009 8.649 ( -3.265 3.265 2.506) 5.253 9.877 ( 4.204 -4.204 -17.055) 18.061 9.878 ( 4.031 -4.031 -17.409) 18.319 10.098 ( -1.938 1.938 -8.761) 9.180 11.254 ( 2.463 -2.463 -10.433) 10.999 11.483 ( 4.917 -4.917 -25.469) 26.401 ======================= Grid point 22 (16/35) ======================= q-point: ( 0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 8.24e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.868 ( -4.420 4.420 17.498) 18.580 1.987 ( -6.922 6.922 20.801) 22.990 2.715 ( -1.037 1.037 9.623) 9.734 3.008 ( -0.697 0.697 -12.022) 12.062 3.109 ( -2.011 2.011 -9.103) 9.537 3.526 ( 6.733 -6.733 0.498) 9.535 3.840 ( -2.184 2.184 3.067) 4.353 4.211 ( -0.951 0.951 -1.507) 2.020 4.242 ( 0.572 -0.572 4.487) 4.559 4.298 ( -0.082 0.082 7.039) 7.040 4.457 ( -5.320 5.320 8.389) 11.268 4.483 ( -3.722 3.722 4.722) 7.071 4.722 ( -2.349 2.349 6.323) 7.143 4.989 ( -8.989 8.989 9.449) 15.839 5.232 ( -0.334 0.334 5.541) 5.561 5.534 ( -0.466 0.466 -11.552) 11.571 5.580 ( -4.542 4.542 -1.856) 6.687 5.996 ( 5.217 -5.217 -4.637) 8.714 6.022 ( 4.282 -4.282 -4.747) 7.695 6.062 ( 3.050 -3.050 -1.987) 4.749 6.156 ( 5.018 -5.018 -3.781) 8.041 6.411 ( -0.673 0.673 2.405) 2.587 6.422 ( 0.473 -0.473 1.840) 1.958 6.559 ( 1.904 -1.904 2.644) 3.774 6.633 ( -0.893 0.893 -0.013) 1.263 6.750 ( -3.983 3.983 3.439) 6.600 6.828 ( -1.215 1.215 -1.602) 2.350 6.877 ( 4.742 -4.742 3.647) 7.634 6.987 ( 1.244 -1.244 4.389) 4.728 7.111 ( 0.008 -0.008 8.264) 8.264 7.380 ( 4.558 -4.558 -4.396) 7.802 7.416 ( 4.043 -4.043 -4.884) 7.520 7.493 ( 0.421 -0.421 -2.125) 2.207 7.699 ( 2.809 -2.809 6.106) 7.285 7.873 ( -4.524 4.524 3.608) 7.346 8.231 ( -9.178 9.178 9.674) 16.188 8.302 ( 2.318 -2.318 0.891) 3.397 8.457 ( 1.490 -1.490 -8.818) 9.066 8.744 ( -1.285 1.285 8.200) 8.399 8.942 ( -16.272 16.272 15.344) 27.658 9.589 ( 5.782 -5.782 -12.728) 15.128 9.594 ( 4.836 -4.836 -12.021) 13.831 10.049 ( -1.556 1.556 -7.791) 8.096 10.896 ( 12.607 -12.607 -20.423) 27.110 11.235 ( -1.797 1.797 -13.554) 13.790 ======================= Grid point 23 (17/35) ======================= q-point: ( 0.56 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 8.24e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.067 ( 1.371 -1.371 8.987) 9.194 2.273 ( 2.511 -2.511 16.341) 16.723 2.711 ( 1.236 -1.236 -4.015) 4.379 2.937 ( -3.251 3.251 -5.808) 7.407 3.091 ( -2.493 2.493 -3.027) 4.646 3.416 ( 3.228 -3.228 -0.196) 4.570 3.958 ( -4.425 4.425 3.009) 6.944 4.157 ( 2.122 -2.122 -3.124) 4.332 4.282 ( -1.601 1.601 -0.317) 2.286 4.369 ( 1.171 -1.171 5.398) 5.647 4.476 ( 4.582 -4.582 -0.812) 6.531 4.685 ( -4.107 4.107 5.279) 7.849 4.803 ( 0.340 -0.340 2.426) 2.473 5.179 ( 2.339 -2.339 -6.075) 6.917 5.256 ( -6.580 6.580 5.170) 10.646 5.428 ( -1.567 1.567 -6.132) 6.520 5.751 ( -6.491 6.491 5.257) 10.578 5.869 ( 3.502 -3.502 -2.293) 5.458 5.898 ( 2.136 -2.136 -2.812) 4.128 5.980 ( 2.599 -2.599 -0.419) 3.699 6.023 ( 2.668 -2.668 -2.129) 4.333 6.423 ( 0.587 -0.587 0.613) 1.033 6.461 ( 0.763 -0.763 6.348) 6.439 6.541 ( 1.933 -1.933 1.972) 3.371 6.641 ( -0.482 0.482 -0.466) 0.826 6.823 ( 4.082 -4.082 4.537) 7.342 6.825 ( 0.175 -0.175 -2.279) 2.292 6.861 ( -2.146 2.146 3.309) 4.490 7.037 ( -1.583 1.583 3.847) 4.451 7.117 ( 4.583 -4.583 -1.602) 6.676 7.266 ( 3.875 -3.875 -5.384) 7.683 7.333 ( -2.115 2.115 4.712) 5.581 7.474 ( -0.302 0.302 -1.035) 1.119 7.707 ( 3.246 -3.246 7.396) 8.704 7.978 ( -1.332 1.332 0.669) 1.998 8.284 ( 3.384 -3.384 -12.263) 13.164 8.291 ( -3.634 3.634 -2.847) 5.876 8.528 ( -7.894 7.894 6.538) 12.938 8.801 ( 5.377 -5.377 5.852) 9.595 9.234 ( -4.661 4.661 -4.558) 8.014 9.403 ( 0.891 -0.891 -4.176) 4.362 9.636 ( -5.956 5.956 4.704) 9.648 9.969 ( 4.183 -4.183 3.302) 6.774 10.481 ( 0.746 -0.746 -14.060) 14.100 11.173 ( -4.140 4.140 -10.194) 11.755 ======================= Grid point 24 (18/35) ======================= q-point: (-0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 8.24e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.976 ( 10.587 -10.587 0.557) 14.982 2.154 ( 16.163 -16.163 4.588) 23.314 2.668 ( 1.022 -1.022 -4.201) 4.443 3.048 ( -8.091 8.091 1.232) 11.508 3.152 ( -3.800 3.800 1.764) 5.656 3.376 ( -0.061 0.061 -0.951) 0.955 4.071 ( 2.168 -2.168 -2.997) 4.287 4.080 ( -2.299 2.299 5.175) 6.112 4.252 ( 5.778 -5.778 -8.695) 11.931 4.287 ( 4.220 -4.220 -1.086) 6.067 4.358 ( 4.295 -4.295 3.551) 7.035 4.717 ( 3.808 -3.808 0.328) 5.396 4.739 ( 4.591 -4.591 -2.756) 7.053 5.052 ( 4.514 -4.514 -3.321) 7.196 5.383 ( -1.349 1.349 2.198) 2.911 5.444 ( 0.140 -0.140 -2.588) 2.595 5.821 ( -2.827 2.827 1.736) 4.359 5.823 ( -0.429 0.429 -0.448) 0.754 5.977 ( -1.527 1.527 1.417) 2.583 5.988 ( -6.911 6.911 2.901) 10.195 6.010 ( -2.672 2.672 -0.959) 3.898 6.410 ( 0.954 -0.954 0.274) 1.377 6.512 ( 1.794 -1.794 7.346) 7.772 6.516 ( 1.851 -1.851 1.058) 2.823 6.646 ( -0.460 0.460 -1.628) 1.753 6.774 ( 0.973 -0.973 -2.984) 3.286 6.793 ( 3.626 -3.626 4.507) 6.827 6.884 ( 1.337 -1.337 -2.316) 2.990 7.003 ( 2.255 -2.255 -0.011) 3.188 7.068 ( 3.221 -3.221 0.079) 4.555 7.204 ( -4.130 4.130 -1.484) 6.026 7.475 ( -3.983 3.983 5.588) 7.934 7.485 ( -1.291 1.291 -0.130) 1.830 7.715 ( 3.411 -3.411 7.093) 8.578 7.938 ( 2.274 -2.274 -3.700) 4.902 8.049 ( 5.405 -5.405 -10.935) 13.342 8.395 ( -6.147 6.147 -0.452) 8.704 8.631 ( 10.550 -10.550 0.409) 14.925 8.678 ( -1.736 1.736 1.655) 2.962 9.285 ( 16.204 -16.204 -4.740) 23.401 9.436 ( -7.192 7.192 -2.551) 10.486 9.498 ( -9.654 9.654 1.987) 13.797 10.086 ( -2.730 2.730 3.616) 5.289 10.719 ( -20.487 20.487 6.822) 29.765 11.188 ( -6.128 6.128 -7.828) 11.678 ======================= Grid point 25 (19/35) ======================= q-point: (-0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 8.24e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.675 ( 15.611 -15.611 0.000) 22.078 1.775 ( 19.029 -19.029 0.000) 26.911 2.493 ( 12.501 -12.501 0.000) 17.679 3.263 ( -9.406 9.406 0.000) 13.302 3.267 ( -4.651 4.651 0.000) 6.578 3.392 ( -2.120 2.120 0.000) 2.998 4.000 ( 8.390 -8.390 0.000) 11.865 4.008 ( 1.904 -1.904 0.000) 2.693 4.184 ( -0.676 0.676 0.000) 0.956 4.185 ( 2.792 -2.792 0.000) 3.948 4.260 ( 6.049 -6.049 0.000) 8.555 4.568 ( 8.802 -8.802 0.000) 12.448 4.596 ( 5.779 -5.779 0.000) 8.173 4.890 ( 8.410 -8.410 0.000) 11.893 5.170 ( 15.012 -15.012 0.000) 21.230 5.545 ( -6.039 6.039 0.000) 8.540 5.850 ( -1.571 1.571 0.000) 2.221 5.976 ( -6.664 6.664 0.000) 9.425 6.039 ( -3.608 3.608 0.000) 5.103 6.120 ( -7.081 7.081 0.000) 10.014 6.150 ( -5.967 5.967 0.000) 8.438 6.392 ( 0.750 -0.750 0.000) 1.061 6.483 ( 1.729 -1.729 0.000) 2.445 6.507 ( 3.462 -3.462 0.000) 4.895 6.620 ( 0.113 -0.113 0.000) 0.160 6.722 ( 4.331 -4.331 0.000) 6.125 6.766 ( -1.612 1.612 0.000) 2.280 6.847 ( -0.119 0.119 0.000) 0.169 6.981 ( 1.194 -1.194 0.000) 1.689 6.983 ( 3.401 -3.401 0.000) 4.809 7.324 ( -6.150 6.150 0.000) 8.697 7.521 ( -1.968 1.968 0.000) 2.783 7.599 ( -3.612 3.612 0.000) 5.109 7.691 ( 3.187 -3.187 0.000) 4.508 7.844 ( 3.352 -3.352 0.000) 4.741 7.854 ( 5.418 -5.418 0.000) 7.662 8.389 ( 11.411 -11.411 0.000) 16.138 8.522 ( -4.847 4.847 0.000) 6.854 8.693 ( 0.291 -0.291 0.000) 0.412 8.789 ( 19.232 -19.232 0.000) 27.199 9.725 ( -14.553 14.553 0.000) 20.580 9.787 ( -13.731 13.731 0.000) 19.419 10.161 ( -3.013 3.013 0.000) 4.261 11.261 ( -5.758 5.758 0.000) 8.142 11.278 ( -22.425 22.425 0.000) 31.713 ======================= Grid point 30 (20/35) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 8.24e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.746 ( -0.000 0.000 21.860) 21.860 1.746 ( -0.000 0.000 21.860) 21.860 2.696 ( -0.000 0.000 22.699) 22.699 2.973 ( 0.000 -0.000 -14.469) 14.469 2.973 ( 0.000 -0.000 -14.469) 14.469 3.897 ( -0.000 0.000 0.385) 0.385 3.939 ( -0.000 0.000 5.031) 5.031 3.939 ( -0.000 0.000 5.031) 5.031 4.138 ( -0.000 0.000 3.851) 3.851 4.332 ( 0.000 -0.000 -0.287) 0.287 4.332 ( 0.000 -0.000 -0.287) 0.287 4.484 ( -0.000 0.000 15.674) 15.674 4.688 ( -0.000 0.000 11.469) 11.469 4.688 ( -0.000 0.000 11.469) 11.469 5.194 ( -0.000 0.000 15.347) 15.347 5.490 ( 0.000 -0.000 -9.735) 9.735 5.490 ( 0.000 -0.000 -9.735) 9.735 6.145 ( 0.000 -0.000 -3.373) 3.373 6.163 ( 0.000 -0.000 -3.825) 3.825 6.163 ( 0.000 -0.000 -3.825) 3.825 6.269 ( 0.000 -0.000 -8.120) 8.120 6.352 ( 0.000 -0.000 -1.017) 1.017 6.408 ( 0.000 -0.000 -0.056) 0.056 6.608 ( -0.000 0.000 1.302) 1.302 6.612 ( -0.000 0.000 2.975) 2.975 6.612 ( -0.000 0.000 2.975) 2.975 6.815 ( 0.000 -0.000 -1.214) 1.214 7.038 ( -0.000 0.000 5.184) 5.184 7.038 ( -0.000 0.000 5.184) 5.184 7.114 ( -0.000 0.000 8.806) 8.806 7.507 ( 0.000 -0.000 -2.742) 2.742 7.535 ( 0.000 -0.000 -5.234) 5.234 7.535 ( 0.000 -0.000 -5.234) 5.234 7.770 ( -0.000 0.000 5.933) 5.933 7.770 ( -0.000 0.000 5.933) 5.933 7.982 ( -0.000 0.000 9.363) 9.363 8.426 ( -0.000 0.000 24.406) 24.406 8.489 ( 0.000 -0.000 -7.844) 7.844 8.489 ( 0.000 -0.000 -7.844) 7.844 8.662 ( -0.000 0.000 9.914) 9.914 9.740 ( 0.000 -0.000 -15.421) 15.421 9.740 ( 0.000 -0.000 -15.421) 15.421 9.948 ( 0.000 -0.000 -12.570) 12.570 11.166 ( 0.000 -0.000 -9.560) 9.560 11.258 ( 0.000 -0.000 -25.088) 25.088 ======================= Grid point 31 (21/35) ======================= q-point: ( 0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 8.24e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.000 ( -1.943 1.943 18.629) 18.831 2.050 ( -6.037 6.037 19.031) 20.858 2.828 ( -1.513 1.513 -14.177) 14.338 2.855 ( -0.941 0.941 -0.542) 1.436 2.894 ( -1.817 1.817 -1.112) 2.800 3.734 ( 9.286 -9.286 2.499) 13.368 3.925 ( 4.200 -4.200 5.618) 8.176 4.128 ( -5.255 5.255 1.768) 7.639 4.226 ( -2.097 2.097 -1.307) 3.241 4.319 ( -1.427 1.427 -1.711) 2.645 4.378 ( -6.299 6.299 2.069) 9.145 4.606 ( 2.766 -2.766 13.398) 13.957 4.809 ( 0.794 -0.794 11.414) 11.469 4.918 ( -6.972 6.972 11.057) 14.815 5.283 ( 2.695 -2.695 -1.995) 4.302 5.387 ( -1.067 1.067 -11.356) 11.456 5.462 ( -5.481 5.481 1.161) 7.838 6.060 ( 3.867 -3.867 -3.792) 6.655 6.073 ( 4.093 -4.093 -2.983) 6.512 6.078 ( 2.421 -2.421 -4.903) 5.981 6.181 ( 1.290 -1.290 -4.535) 4.889 6.384 ( -2.558 2.558 0.198) 3.622 6.421 ( -1.361 1.361 0.244) 1.940 6.608 ( 0.857 -0.857 1.002) 1.573 6.642 ( 0.247 -0.247 2.363) 2.389 6.687 ( -3.483 3.483 2.353) 5.459 6.801 ( 0.051 -0.051 -1.071) 1.074 7.052 ( 4.435 -4.435 7.073) 9.453 7.085 ( 1.717 -1.717 6.616) 7.048 7.209 ( 0.209 -0.209 8.122) 8.128 7.419 ( 3.772 -3.772 -6.236) 8.207 7.434 ( 2.788 -2.788 -6.346) 7.472 7.478 ( 0.233 -0.233 -1.933) 1.961 7.826 ( 1.689 -1.689 7.631) 7.996 7.866 ( -1.859 1.859 7.325) 7.782 8.147 ( -6.066 6.066 6.974) 11.055 8.342 ( 3.613 -3.613 -7.529) 9.099 8.382 ( 0.877 -0.877 -9.652) 9.731 8.782 ( -7.581 7.581 8.020) 13.389 8.848 ( -5.154 5.154 21.930) 23.109 9.550 ( 2.843 -2.843 -10.515) 11.258 9.556 ( 3.011 -3.011 -10.631) 11.453 9.851 ( -4.598 4.598 -13.652) 15.121 10.922 ( 7.923 -7.923 -18.542) 21.665 11.066 ( -0.620 0.620 -9.650) 9.689 ======================= Grid point 32 (22/35) ======================= q-point: ( 0.56 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 8.24e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.198 ( 0.385 -0.385 10.716) 10.730 2.383 ( -6.620 6.620 13.262) 16.234 2.754 ( -4.640 4.640 -9.099) 11.218 2.818 ( 7.666 -7.666 0.274) 10.845 2.904 ( -6.974 6.974 -7.392) 12.325 3.565 ( 8.005 -8.005 1.929) 11.483 3.935 ( -0.529 0.529 4.179) 4.245 4.147 ( 0.995 -0.995 -2.804) 3.137 4.224 ( -1.193 1.193 -3.391) 3.788 4.400 ( -3.484 3.484 2.092) 5.353 4.582 ( -7.063 7.063 2.988) 10.426 4.647 ( 4.168 -4.168 6.432) 8.724 4.891 ( 2.464 -2.464 8.406) 9.100 5.145 ( 1.939 -1.939 -8.432) 8.866 5.166 ( -5.585 5.585 4.735) 9.209 5.312 ( -3.142 3.142 -6.089) 7.538 5.650 ( -7.186 7.186 3.859) 10.870 5.932 ( 4.142 -4.142 -1.249) 5.990 5.945 ( 4.498 -4.498 -2.094) 6.697 5.987 ( 1.279 -1.279 -3.488) 3.929 6.093 ( 3.736 -3.736 -1.562) 5.510 6.421 ( -0.704 0.704 0.096) 1.001 6.489 ( -2.933 2.933 1.777) 4.513 6.592 ( 1.369 -1.369 0.648) 2.041 6.651 ( 0.699 -0.699 1.298) 1.631 6.793 ( -0.460 0.460 -1.278) 1.434 6.796 ( -4.002 4.002 0.798) 5.716 7.024 ( 5.429 -5.429 8.622) 11.545 7.108 ( 2.484 -2.484 6.067) 7.011 7.196 ( 5.244 -5.244 -4.735) 8.798 7.289 ( 3.635 -3.635 -6.130) 8.000 7.338 ( -1.138 1.138 2.659) 3.108 7.459 ( -0.012 0.012 -0.838) 0.838 7.863 ( 2.851 -2.851 7.729) 8.717 7.998 ( -1.404 1.404 7.646) 7.899 8.191 ( 0.615 -0.615 -8.616) 8.660 8.219 ( 1.962 -1.962 -9.707) 10.096 8.398 ( -8.535 8.535 3.637) 12.606 8.955 ( -1.048 1.048 8.631) 8.757 9.102 ( -1.001 1.001 -2.755) 3.097 9.400 ( 2.942 -2.942 -4.162) 5.885 9.562 ( -6.832 6.832 8.259) 12.710 9.869 ( -10.119 10.119 -7.563) 16.186 10.513 ( 13.356 -13.356 -10.994) 21.855 11.003 ( -2.100 2.100 -6.392) 7.048 ======================= Grid point 33 (23/35) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 8.24e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.176 ( 6.234 -6.234 0.000) 8.816 2.541 ( 14.787 -14.787 0.000) 20.912 2.599 ( -4.741 4.741 0.000) 6.705 2.858 ( -8.229 8.229 0.000) 11.638 3.033 ( -6.986 6.986 0.000) 9.880 3.431 ( 4.718 -4.718 0.000) 6.672 4.025 ( -4.663 4.663 0.000) 6.594 4.093 ( 1.813 -1.813 0.000) 2.564 4.213 ( 0.150 -0.150 0.000) 0.212 4.446 ( 0.961 -0.961 0.000) 1.359 4.510 ( 9.736 -9.736 0.000) 13.768 4.731 ( -3.140 3.140 0.000) 4.440 4.841 ( 5.310 -5.310 0.000) 7.510 5.080 ( 0.393 -0.393 0.000) 0.556 5.259 ( -4.423 4.423 0.000) 6.255 5.424 ( -5.435 5.435 0.000) 7.686 5.840 ( -7.606 7.606 0.000) 10.757 5.846 ( 2.768 -2.768 0.000) 3.915 5.849 ( 3.202 -3.202 0.000) 4.528 5.959 ( -0.573 0.573 0.000) 0.810 6.000 ( 2.915 -2.915 0.000) 4.122 6.425 ( 0.334 -0.334 0.000) 0.472 6.558 ( -1.719 1.719 0.000) 2.431 6.562 ( 1.714 -1.714 0.000) 2.424 6.642 ( 0.776 -0.776 0.000) 1.098 6.783 ( 0.906 -0.906 0.000) 1.282 6.855 ( -0.831 0.831 0.000) 1.175 6.979 ( 6.781 -6.781 0.000) 9.590 7.034 ( 2.083 -2.083 0.000) 2.946 7.123 ( -0.893 0.893 0.000) 1.262 7.161 ( 4.039 -4.039 0.000) 5.712 7.417 ( -3.692 3.692 0.000) 5.221 7.462 ( -0.626 0.626 0.000) 0.885 7.845 ( 3.504 -3.504 0.000) 4.956 7.992 ( 3.812 -3.812 0.000) 5.391 8.082 ( 4.016 -4.016 0.000) 5.680 8.235 ( -7.046 7.046 0.000) 9.965 8.599 ( -6.644 6.644 0.000) 9.396 8.864 ( 9.877 -9.877 0.000) 13.969 9.195 ( -8.663 8.663 0.000) 12.251 9.365 ( -2.401 2.401 0.000) 3.396 9.608 ( 7.944 -7.944 0.000) 11.234 10.161 ( 8.831 -8.831 0.000) 12.489 10.259 ( -22.044 22.044 0.000) 31.175 11.032 ( -3.974 3.974 0.000) 5.621 ======================= Grid point 40 (24/35) ======================= q-point: ( 0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 8.24e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.177 ( -0.000 0.000 15.963) 15.963 2.177 ( -0.000 0.000 15.963) 15.963 2.651 ( 0.000 -0.000 -13.513) 13.513 2.651 ( 0.000 -0.000 -13.513) 13.513 3.020 ( -0.000 0.000 6.970) 6.970 3.904 ( -0.000 0.000 0.150) 0.150 4.078 ( -0.000 0.000 7.321) 7.321 4.078 ( -0.000 0.000 7.321) 7.321 4.203 ( -0.000 0.000 1.689) 1.689 4.243 ( 0.000 -0.000 -6.747) 6.747 4.243 ( 0.000 -0.000 -6.747) 6.747 4.791 ( -0.000 0.000 9.333) 9.333 4.961 ( -0.000 0.000 12.728) 12.728 4.961 ( -0.000 0.000 12.728) 12.728 5.242 ( 0.000 -0.000 -12.183) 12.183 5.242 ( 0.000 -0.000 -12.183) 12.183 5.428 ( -0.000 0.000 5.404) 5.404 6.030 ( 0.000 -0.000 -4.763) 4.763 6.110 ( 0.000 -0.000 -1.134) 1.134 6.110 ( 0.000 -0.000 -1.134) 1.134 6.127 ( 0.000 -0.000 -3.751) 3.751 6.334 ( 0.000 -0.000 -0.514) 0.514 6.408 ( 0.000 -0.000 -0.016) 0.016 6.624 ( -0.000 0.000 0.381) 0.381 6.669 ( -0.000 0.000 1.554) 1.554 6.669 ( -0.000 0.000 1.554) 1.554 6.796 ( 0.000 -0.000 -0.480) 0.480 7.192 ( -0.000 0.000 8.216) 8.216 7.192 ( -0.000 0.000 8.216) 8.216 7.287 ( -0.000 0.000 5.140) 5.140 7.387 ( 0.000 -0.000 -7.751) 7.751 7.387 ( 0.000 -0.000 -7.751) 7.751 7.463 ( 0.000 -0.000 -1.061) 1.061 7.933 ( -0.000 0.000 7.681) 7.681 7.933 ( -0.000 0.000 7.681) 7.681 8.139 ( -0.000 0.000 3.968) 3.968 8.284 ( 0.000 -0.000 -9.106) 9.106 8.284 ( 0.000 -0.000 -9.106) 9.106 8.760 ( -0.000 0.000 4.737) 4.737 9.060 ( -0.000 0.000 24.028) 24.028 9.496 ( 0.000 -0.000 -5.790) 5.790 9.496 ( 0.000 -0.000 -5.790) 5.790 9.600 ( 0.000 -0.000 -18.518) 18.518 10.828 ( 0.000 -0.000 -11.289) 11.289 10.998 ( 0.000 -0.000 -4.544) 4.544 ======================= Grid point 41 (25/35) ======================= q-point: (-0.44 -0.56 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 8.24e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.286 ( 0.309 -0.309 0.000) 0.437 2.340 ( -4.447 4.447 0.000) 6.288 2.591 ( -3.309 3.309 0.000) 4.680 2.642 ( -7.385 7.385 0.000) 10.444 3.004 ( 4.986 -4.986 0.000) 7.051 3.770 ( 8.833 -8.833 0.000) 12.491 4.020 ( 5.470 -5.470 0.000) 7.735 4.155 ( 0.783 -0.783 0.000) 1.107 4.174 ( -1.151 1.151 0.000) 1.627 4.277 ( -7.236 7.236 0.000) 10.234 4.398 ( -9.509 9.509 0.000) 13.448 4.795 ( 3.825 -3.825 0.000) 5.409 5.063 ( 4.186 -4.186 0.000) 5.920 5.084 ( 0.389 -0.389 0.000) 0.550 5.139 ( -1.795 1.795 0.000) 2.538 5.152 ( -4.928 4.928 0.000) 6.969 5.527 ( -5.500 5.500 0.000) 7.779 5.989 ( 1.010 -1.010 0.000) 1.428 6.023 ( 4.424 -4.424 0.000) 6.257 6.039 ( 4.605 -4.605 0.000) 6.513 6.130 ( 0.478 -0.478 0.000) 0.676 6.386 ( -3.193 3.193 0.000) 4.516 6.424 ( -1.932 1.932 0.000) 2.733 6.618 ( 0.701 -0.701 0.000) 0.992 6.673 ( 0.452 -0.452 0.000) 0.639 6.715 ( -3.169 3.169 0.000) 4.481 6.788 ( 0.342 -0.342 0.000) 0.483 7.229 ( 3.359 -3.359 0.000) 4.750 7.230 ( 2.989 -2.989 0.000) 4.227 7.236 ( 5.254 -5.254 0.000) 7.430 7.296 ( 1.698 -1.698 0.000) 2.401 7.335 ( -0.578 0.578 0.000) 0.818 7.456 ( 0.112 -0.112 0.000) 0.159 7.968 ( 1.643 -1.643 0.000) 2.324 8.014 ( -2.467 2.467 0.000) 3.489 8.179 ( 3.574 -3.574 0.000) 5.054 8.183 ( 0.046 -0.046 0.000) 0.065 8.257 ( -4.817 4.817 0.000) 6.812 8.869 ( -6.452 6.452 0.000) 9.124 9.199 ( 4.744 -4.744 0.000) 6.709 9.436 ( 2.304 -2.304 0.000) 3.259 9.525 ( -4.579 4.579 0.000) 6.476 9.526 ( -8.518 8.518 0.000) 12.046 10.692 ( 7.060 -7.060 0.000) 9.984 10.954 ( 0.704 -0.704 0.000) 0.996 ======================= Grid point 104 (26/35) ======================= q-point: ( 0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 8.24e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.363 ( -0.000 11.545 22.451) 25.245 1.392 ( -0.000 14.095 22.818) 26.821 2.182 ( -0.000 13.130 29.302) 32.109 3.289 ( 0.000 0.212 -11.681) 11.683 3.348 ( 0.000 4.615 -11.595) 12.480 3.554 ( 0.000 -14.253 -1.648) 14.348 3.907 ( -0.000 2.751 5.519) 6.167 3.969 ( -0.000 0.747 1.320) 1.516 4.101 ( -0.000 -0.117 7.333) 7.334 4.206 ( -0.000 1.199 6.935) 7.038 4.228 ( -0.000 -0.423 9.760) 9.770 4.290 ( -0.000 12.299 4.912) 13.244 4.508 ( -0.000 3.338 8.829) 9.439 4.652 ( -0.000 12.322 9.192) 15.373 4.878 ( -0.000 9.287 19.591) 21.681 5.633 ( 0.000 -2.322 -5.582) 6.046 5.760 ( -0.000 7.192 -6.706) 9.833 6.094 ( 0.000 -3.727 2.691) 4.597 6.183 ( 0.000 -7.160 -7.165) 10.129 6.237 ( 0.000 -3.381 -6.725) 7.527 6.326 ( 0.000 -8.530 -5.730) 10.276 6.385 ( -0.000 0.528 0.509) 0.733 6.423 ( -0.000 1.926 0.897) 2.125 6.506 ( -0.000 -2.171 4.888) 5.348 6.609 ( -0.000 1.367 -0.531) 1.466 6.631 ( -0.000 3.931 1.840) 4.341 6.845 ( 0.000 0.093 -1.341) 1.344 6.857 ( 0.000 -6.207 1.416) 6.367 6.947 ( -0.000 0.091 3.977) 3.978 6.967 ( -0.000 0.519 3.084) 3.128 7.477 ( 0.000 -7.347 -3.080) 7.967 7.559 ( 0.000 -1.357 -2.874) 3.178 7.614 ( -0.000 1.518 -0.594) 1.630 7.682 ( 0.000 -1.558 0.644) 1.686 7.716 ( -0.000 3.241 1.874) 3.743 7.835 ( -0.000 2.228 9.846) 10.095 8.133 ( -0.000 11.239 14.478) 18.329 8.475 ( -0.000 6.596 8.753) 10.960 8.597 ( 0.000 -2.064 -4.295) 4.765 8.671 ( -0.000 2.180 -0.820) 2.329 10.007 ( 0.000 -9.744 -16.677) 19.315 10.035 ( 0.000 -7.683 -16.728) 18.408 10.189 ( 0.000 0.627 -5.907) 5.940 11.350 ( 0.000 -2.439 -8.332) 8.682 11.684 ( 0.000 -13.196 -24.131) 27.504 ======================= Grid point 105 (27/35) ======================= q-point: ( 0.44 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 8.24e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.730 ( -1.476 11.100 18.127) 21.307 1.810 ( -2.001 13.666 20.757) 24.933 2.578 ( -5.176 6.513 14.191) 16.450 3.160 ( 1.044 0.225 -10.432) 10.487 3.231 ( 6.858 -0.822 -7.586) 10.259 3.426 ( -5.338 -8.852 -2.890) 10.733 3.920 ( 4.856 7.726 0.170) 9.127 4.129 ( -7.267 -0.655 7.908) 10.760 4.160 ( -1.485 0.486 4.254) 4.532 4.237 ( 3.726 -0.411 6.682) 7.662 4.356 ( -3.138 -0.004 8.070) 8.659 4.506 ( -3.008 12.493 3.225) 13.249 4.660 ( -2.893 3.770 6.895) 8.374 4.900 ( -4.814 9.102 8.191) 13.157 5.187 ( 0.701 10.547 14.028) 17.565 5.543 ( -3.942 -4.219 -8.299) 10.110 5.746 ( 1.427 6.574 -7.378) 9.984 5.993 ( 2.167 -9.838 -6.120) 11.788 6.055 ( 1.119 -4.278 -0.992) 4.532 6.092 ( 2.983 -4.420 -5.946) 7.987 6.166 ( 2.604 -8.071 -3.999) 9.376 6.400 ( 0.736 0.541 1.790) 2.010 6.445 ( 4.128 2.908 1.682) 5.323 6.519 ( 1.692 -1.770 3.639) 4.386 6.637 ( -2.053 1.395 -0.195) 2.490 6.718 ( -1.374 3.748 3.679) 5.429 6.806 ( -0.022 -4.709 0.894) 4.794 6.847 ( -1.918 1.199 -0.745) 2.382 6.974 ( 2.548 0.644 2.784) 3.828 7.026 ( -0.125 0.640 6.881) 6.912 7.347 ( -0.246 -8.077 -4.562) 9.279 7.513 ( 0.213 -1.202 -2.353) 2.651 7.535 ( 6.608 -1.074 -4.495) 8.063 7.672 ( 5.388 0.234 4.607) 7.093 7.834 ( -6.249 5.311 1.979) 8.436 8.021 ( -9.365 -0.528 10.687) 14.220 8.355 ( 3.766 9.232 7.682) 12.587 8.517 ( -1.200 -2.924 -6.218) 6.975 8.695 ( 0.112 1.759 3.174) 3.630 8.824 ( -8.898 19.573 17.163) 27.511 9.688 ( 2.652 -11.445 -15.249) 19.250 9.732 ( 3.971 -9.441 -15.057) 18.210 10.129 ( -0.007 -0.240 -5.876) 5.880 11.110 ( 11.721 -12.421 -18.308) 25.037 11.321 ( -6.705 -7.111 -15.389) 18.231 ======================= Grid point 106 (28/35) ======================= q-point: ( 0.56 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 8.24e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.997 ( 1.637 5.420 10.847) 12.236 2.144 ( 4.173 7.303 16.886) 18.865 2.713 ( -3.415 -1.035 -2.192) 4.188 3.068 ( 6.547 1.548 -3.463) 7.566 3.077 ( -2.316 -3.765 -2.981) 5.332 3.383 ( -3.992 -2.444 -3.497) 5.843 3.972 ( -1.382 5.040 -2.556) 5.817 4.157 ( 2.880 -2.918 5.696) 7.018 4.245 ( -2.744 2.139 -2.997) 4.592 4.344 ( 2.077 3.043 9.650) 10.329 4.461 ( -4.780 -2.570 5.119) 7.460 4.660 ( 0.280 6.634 0.872) 6.697 4.777 ( -1.466 1.935 2.940) 3.813 5.109 ( -7.330 2.532 3.383) 8.461 5.319 ( 4.066 3.853 -0.459) 5.621 5.465 ( -4.180 -2.407 -6.275) 7.915 5.773 ( 0.392 8.493 2.017) 8.738 5.829 ( -1.097 -5.660 -3.768) 6.888 5.959 ( 5.002 -6.131 -2.765) 8.381 5.989 ( 2.436 -1.259 -0.543) 2.795 6.018 ( 0.469 -4.835 -2.111) 5.296 6.418 ( 2.907 0.099 4.297) 5.189 6.439 ( 3.400 1.305 0.985) 3.773 6.520 ( 2.065 -0.678 2.852) 3.586 6.653 ( -0.346 0.401 -0.715) 0.890 6.763 ( 2.594 -1.422 2.963) 4.187 6.821 ( -2.542 1.150 2.694) 3.879 6.871 ( 0.889 1.267 -1.331) 2.042 7.014 ( -1.018 3.467 3.633) 5.124 7.098 ( 1.216 -2.043 2.965) 3.801 7.245 ( -2.646 -3.233 -0.357) 4.193 7.385 ( 7.139 -1.730 -4.272) 8.498 7.482 ( -0.319 -0.487 -1.337) 1.458 7.667 ( 5.991 0.173 5.555) 8.172 7.964 ( -4.252 2.813 0.368) 5.111 8.224 ( -10.461 0.308 5.056) 11.623 8.386 ( -0.590 -3.976 -7.149) 8.202 8.514 ( -0.175 9.694 -0.521) 9.710 8.747 ( 3.420 -1.058 8.257) 9.000 9.288 ( -4.337 6.934 -1.176) 8.262 9.439 ( 0.005 -4.775 -7.403) 8.809 9.539 ( -6.394 4.424 7.697) 10.940 10.013 ( 8.289 -5.207 -4.871) 10.933 10.621 ( 4.609 -10.944 -17.139) 20.851 11.233 ( -7.906 -1.500 -9.850) 12.719 ======================= Grid point 114 (29/35) ======================= q-point: ( 0.44 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 8.24e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.841 ( -0.000 7.390 20.165) 21.477 1.874 ( -0.000 10.877 20.287) 23.019 2.698 ( -0.000 -0.027 16.305) 16.305 3.010 ( 0.000 2.715 -13.177) 13.454 3.072 ( 0.000 8.166 -12.777) 15.163 3.562 ( 0.000 -16.875 2.415) 17.047 3.973 ( 0.000 -2.984 -1.283) 3.248 4.029 ( -0.000 7.609 5.598) 9.446 4.279 ( -0.000 -3.701 5.639) 6.745 4.345 ( -0.000 0.028 3.132) 3.132 4.362 ( -0.000 13.973 3.267) 14.349 4.451 ( -0.000 -0.320 11.565) 11.570 4.704 ( -0.000 1.648 9.221) 9.367 4.850 ( -0.000 9.678 9.006) 13.220 5.245 ( -0.000 5.127 11.131) 12.255 5.456 ( 0.000 -3.102 -10.252) 10.710 5.590 ( -0.000 8.175 -6.783) 10.623 6.042 ( 0.000 -8.805 -5.159) 10.205 6.094 ( 0.000 -4.153 -2.672) 4.938 6.102 ( 0.000 -4.670 -4.949) 6.804 6.211 ( 0.000 -5.161 -4.419) 6.794 6.398 ( -0.000 1.833 0.455) 1.888 6.445 ( -0.000 4.228 0.731) 4.290 6.581 ( -0.000 -1.867 2.073) 2.790 6.624 ( -0.000 0.658 1.958) 2.066 6.683 ( -0.000 4.989 2.513) 5.586 6.814 ( 0.000 0.165 -1.380) 1.390 6.923 ( 0.000 -7.948 4.933) 9.354 7.031 ( -0.000 -0.523 4.611) 4.640 7.113 ( -0.000 -0.130 8.642) 8.643 7.395 ( 0.000 -9.161 -4.569) 10.237 7.498 ( 0.000 -0.755 -2.424) 2.539 7.529 ( 0.000 -0.711 -5.681) 5.725 7.770 ( -0.000 0.165 6.052) 6.055 7.789 ( -0.000 2.254 5.097) 5.574 8.073 ( -0.000 3.605 10.268) 10.883 8.378 ( -0.000 -0.451 0.517) 0.686 8.462 ( 0.000 -2.545 -8.138) 8.527 8.708 ( -0.000 12.512 15.155) 19.652 8.750 ( -0.000 10.800 9.746) 14.547 9.644 ( 0.000 -8.120 -14.535) 16.649 9.670 ( 0.000 -5.564 -14.372) 15.411 10.015 ( 0.000 4.124 -9.877) 10.703 11.124 ( 0.000 -11.891 -24.465) 27.202 11.138 ( 0.000 -2.109 -10.116) 10.334 ======================= Grid point 115 (30/35) ======================= q-point: ( 0.56 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 8.24e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.099 ( 2.059 5.374 14.475) 15.577 2.238 ( -3.811 10.474 17.150) 20.454 2.755 ( 2.501 -6.396 1.928) 7.133 2.923 ( -1.845 4.626 -10.062) 11.227 3.049 ( 1.516 8.905 -8.093) 12.129 3.428 ( -2.098 -14.475 3.062) 14.943 3.885 ( -1.225 -2.191 -4.024) 4.743 4.178 ( -0.997 4.424 1.314) 4.721 4.284 ( 4.483 0.080 3.570) 5.731 4.412 ( -0.966 3.743 4.867) 6.216 4.532 ( -0.730 3.172 6.215) 7.016 4.579 ( -1.662 4.341 5.786) 7.422 4.805 ( 0.448 0.431 6.994) 7.021 5.038 ( -6.642 1.646 3.221) 7.563 5.279 ( 2.131 0.096 -7.527) 7.823 5.375 ( -2.498 2.931 -3.491) 5.198 5.687 ( -0.158 12.082 3.081) 12.470 5.875 ( 0.770 -9.780 -3.959) 10.579 5.994 ( 1.916 -2.788 -3.049) 4.554 6.016 ( 0.432 -3.213 -2.933) 4.371 6.099 ( 2.979 -6.502 -1.838) 7.385 6.424 ( -0.495 1.227 0.444) 1.396 6.497 ( 2.028 3.975 1.989) 4.886 6.577 ( 0.985 -1.562 1.816) 2.590 6.646 ( 0.657 0.430 1.277) 1.499 6.780 ( -3.369 3.105 1.283) 4.758 6.807 ( -0.727 0.585 -1.374) 1.661 6.907 ( 1.432 -4.381 6.981) 8.366 7.061 ( 2.432 -0.764 5.151) 5.747 7.188 ( 2.002 -2.825 4.082) 5.353 7.256 ( -2.147 -5.608 -2.024) 6.337 7.417 ( 5.196 -0.981 -5.542) 7.660 7.469 ( -0.100 -0.452 -1.476) 1.547 7.803 ( 5.086 -0.230 7.239) 8.850 7.917 ( -3.755 2.821 5.714) 7.396 8.202 ( -4.325 -3.202 2.269) 5.840 8.329 ( -0.603 -3.597 -9.501) 10.177 8.382 ( -1.567 8.707 -2.335) 9.150 8.867 ( 0.566 2.167 10.266) 10.507 9.144 ( -3.092 13.603 5.608) 15.035 9.417 ( -0.582 -7.663 -8.227) 11.258 9.520 ( -1.007 1.600 0.918) 2.101 9.981 ( -1.846 5.715 -6.860) 9.118 10.656 ( 10.006 -15.278 -18.466) 25.971 11.047 ( -6.335 -1.645 -10.299) 12.203 ======================= Grid point 116 (31/35) ======================= q-point: (-0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 8.24e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.183 ( 7.749 -1.838 5.115) 9.465 2.463 ( 9.577 -5.296 9.925) 14.774 2.636 ( -1.910 0.059 -2.665) 3.280 2.924 ( -4.472 6.135 -6.194) 9.798 3.084 ( 0.244 8.095 0.405) 8.109 3.343 ( -2.807 -9.717 0.109) 10.115 3.879 ( -10.481 -2.536 -4.506) 11.686 4.210 ( 3.389 2.818 1.599) 4.689 4.274 ( 5.087 2.055 2.039) 5.853 4.459 ( 4.748 0.089 -1.496) 4.979 4.534 ( 9.441 -2.425 5.146) 11.023 4.692 ( -4.510 -0.388 0.757) 4.590 4.833 ( 3.393 -2.384 2.214) 4.701 5.063 ( -4.079 -2.447 -4.547) 6.580 5.239 ( -7.042 1.320 -3.744) 8.083 5.443 ( 0.191 4.424 2.490) 5.080 5.752 ( -2.882 -4.274 -1.627) 5.406 5.878 ( -1.325 10.277 3.111) 10.819 5.929 ( 5.218 -3.630 0.079) 6.357 5.968 ( -1.267 -2.211 -0.730) 2.651 5.982 ( 1.111 -0.445 -1.744) 2.115 6.435 ( 0.680 0.394 -0.108) 0.794 6.537 ( 0.448 0.565 3.211) 3.291 6.566 ( 2.615 -0.585 1.915) 3.294 6.649 ( 1.106 0.377 0.297) 1.206 6.788 ( 0.191 -1.189 -0.890) 1.498 6.834 ( -1.810 -0.632 -0.593) 2.007 6.928 ( 3.578 -2.538 5.027) 6.671 7.074 ( 3.410 -3.143 -2.988) 5.517 7.101 ( 0.167 2.038 3.938) 4.437 7.228 ( 4.182 -1.186 -4.163) 6.019 7.384 ( -2.897 2.008 3.786) 5.173 7.461 ( -0.763 0.220 -0.508) 0.943 7.816 ( 5.638 -1.350 7.097) 9.164 7.982 ( 2.433 -2.474 0.228) 3.477 8.168 ( 2.027 -0.737 -7.336) 7.646 8.241 ( -5.999 3.739 -3.828) 8.038 8.514 ( -8.696 -0.519 0.782) 8.747 8.908 ( 10.346 -2.341 3.899) 11.302 9.205 ( -5.464 5.926 -0.805) 8.100 9.332 ( -4.686 -1.693 -2.701) 5.667 9.641 ( 4.521 -3.317 -2.318) 6.068 10.082 ( 2.373 0.053 8.931) 9.241 10.330 ( -9.696 7.194 -7.986) 14.476 11.024 ( -8.513 0.414 -7.182) 11.145 ======================= Grid point 117 (32/35) ======================= q-point: (-0.22 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 8.24e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.019 ( 14.730 -7.890 0.000) 16.710 2.185 ( 17.116 -16.106 0.000) 23.502 2.678 ( 4.031 2.146 0.000) 4.567 3.030 ( -9.745 3.184 -0.000) 10.252 3.220 ( -0.372 12.415 0.000) 12.420 3.278 ( -6.748 -8.979 -0.000) 11.233 3.942 ( -7.961 -1.607 -0.000) 8.122 4.207 ( 1.190 -1.775 -0.000) 2.137 4.263 ( 12.052 -8.463 0.000) 14.727 4.269 ( 7.569 6.836 0.000) 10.199 4.453 ( 9.749 -0.051 0.000) 9.749 4.643 ( 1.049 -10.063 -0.000) 10.118 4.758 ( 5.690 -2.741 0.000) 6.316 5.015 ( 2.321 -4.968 -0.000) 5.484 5.361 ( -10.057 4.971 -0.000) 11.219 5.415 ( 4.695 -7.879 -0.000) 9.172 5.783 ( -0.695 -5.736 -0.000) 5.778 5.840 ( -4.121 5.621 0.000) 6.970 6.000 ( -1.602 3.624 0.000) 3.962 6.001 ( -3.751 3.831 0.000) 5.361 6.047 ( -2.582 9.087 0.000) 9.447 6.421 ( 1.311 -0.341 0.000) 1.355 6.539 ( 3.421 -0.484 0.000) 3.455 6.555 ( 0.153 -2.324 -0.000) 2.329 6.632 ( 1.266 -0.220 0.000) 1.285 6.763 ( 1.033 0.260 0.000) 1.065 6.833 ( -1.257 -1.526 -0.000) 1.977 6.840 ( 5.896 -4.238 0.000) 7.261 7.022 ( 2.937 0.204 0.000) 2.944 7.113 ( 7.518 -0.514 0.000) 7.536 7.211 ( -4.173 6.681 0.000) 7.877 7.479 ( -1.658 0.885 -0.000) 1.880 7.493 ( -5.613 2.669 -0.000) 6.215 7.788 ( 5.422 -1.655 0.000) 5.669 7.878 ( 3.064 -5.487 -0.000) 6.284 8.061 ( 8.835 1.771 0.000) 9.011 8.375 ( -8.461 5.253 -0.000) 9.959 8.521 ( -2.591 -10.074 -0.000) 10.402 8.777 ( 9.776 -0.684 0.000) 9.799 9.211 ( 14.069 -21.152 -0.000) 25.403 9.420 ( -11.752 11.041 -0.000) 16.125 9.518 ( -6.073 6.895 0.000) 9.188 10.076 ( -3.859 -1.544 -0.000) 4.156 10.753 ( -23.134 20.757 -0.000) 31.081 11.092 ( -9.301 1.994 -0.000) 9.513 ======================= Grid point 124 (33/35) ======================= q-point: ( 0.56 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 8.24e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.226 ( -0.000 3.395 12.959) 13.396 2.271 ( 0.000 7.998 14.363) 16.439 2.719 ( -0.000 5.435 -11.999) 13.173 2.769 ( 0.000 7.898 -9.463) 12.326 2.951 ( -0.000 -3.469 3.654) 5.038 3.647 ( -0.000 -15.815 4.046) 16.324 3.912 ( -0.000 -10.859 -3.398) 11.379 4.153 ( 0.000 5.149 5.154) 7.285 4.294 ( 0.000 4.926 -2.837) 5.684 4.353 ( 0.000 9.822 -0.298) 9.827 4.428 ( -0.000 8.855 1.385) 8.963 4.719 ( -0.000 -3.357 9.645) 10.213 4.930 ( 0.000 -2.620 10.917) 11.227 5.030 ( 0.000 0.384 5.152) 5.166 5.205 ( 0.000 -3.015 -11.608) 11.993 5.265 ( 0.000 5.739 -4.708) 7.423 5.582 ( 0.000 11.706 3.049) 12.096 5.962 ( 0.000 -10.328 -1.952) 10.511 6.004 ( 0.000 -1.953 -3.806) 4.278 6.020 ( 0.000 -4.432 -2.182) 4.940 6.146 ( 0.000 -1.781 -1.378) 2.252 6.404 ( 0.000 2.330 0.137) 2.334 6.451 ( 0.000 5.069 0.010) 5.069 6.610 ( 0.000 -1.035 0.649) 1.221 6.673 ( -0.000 0.226 1.659) 1.674 6.725 ( -0.000 4.152 1.029) 4.277 6.788 ( -0.000 -0.373 -0.805) 0.887 7.079 ( 0.000 -7.888 8.489) 11.588 7.167 ( 0.000 -1.994 7.324) 7.590 7.264 ( 0.000 -8.354 -7.266) 11.072 7.275 ( -0.000 -1.282 3.158) 3.408 7.389 ( 0.000 0.174 -5.445) 5.448 7.459 ( 0.000 -0.319 -0.949) 1.001 7.931 ( 0.000 -0.144 7.684) 7.686 7.943 ( 0.000 1.193 7.992) 8.081 8.226 ( 0.000 -3.641 -4.136) 5.510 8.251 ( 0.000 -2.897 -9.391) 9.827 8.252 ( 0.000 7.567 -0.736) 7.602 8.900 ( -0.000 8.044 4.717) 9.325 9.117 ( 0.000 4.475 12.139) 12.937 9.416 ( 0.000 -6.627 -5.355) 8.520 9.497 ( -0.000 4.042 2.190) 4.597 9.749 ( -0.000 10.321 -13.865) 17.285 10.703 ( -0.000 -11.076 -11.046) 15.643 10.951 ( -0.000 -3.536 -5.303) 6.373 ======================= Grid point 125 (34/35) ======================= q-point: (-0.33 -0.56 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 8.24e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.296 ( 4.264 0.551 0.000) 4.300 2.488 ( -4.420 8.559 0.000) 9.633 2.707 ( 0.292 1.425 0.000) 1.455 2.789 ( -1.468 -1.801 -0.000) 2.324 2.949 ( 2.558 11.213 0.000) 11.501 3.495 ( 1.278 -14.629 -0.000) 14.685 3.803 ( -7.790 -9.171 -0.000) 12.033 4.215 ( 0.053 1.845 0.000) 1.846 4.298 ( 9.968 9.157 0.000) 13.535 4.455 ( 0.222 6.271 0.000) 6.275 4.582 ( -8.487 5.846 -0.000) 10.306 4.704 ( 6.627 -3.610 0.000) 7.546 4.958 ( 5.108 -5.176 -0.000) 7.272 5.003 ( -5.623 -4.432 -0.000) 7.160 5.137 ( -6.016 -1.026 -0.000) 6.103 5.359 ( -0.358 10.870 0.000) 10.876 5.744 ( -1.508 12.167 0.000) 12.260 5.825 ( 0.206 -10.849 -0.000) 10.851 5.963 ( 0.873 -2.097 -0.000) 2.271 5.965 ( 0.579 -0.446 0.000) 0.731 6.080 ( 3.985 -5.174 -0.000) 6.531 6.428 ( -0.289 1.243 0.000) 1.276 6.515 ( -1.372 3.765 0.000) 4.007 6.600 ( 1.287 -0.134 0.000) 1.294 6.673 ( 1.873 0.188 0.000) 1.882 6.782 ( -0.408 -0.012 -0.000) 0.408 6.793 ( -3.350 2.361 -0.000) 4.099 7.068 ( 1.105 -7.696 -0.000) 7.775 7.101 ( 2.620 -3.912 -0.000) 4.709 7.172 ( 3.326 -3.546 -0.000) 4.862 7.243 ( 1.226 -1.447 -0.000) 1.897 7.370 ( 0.468 1.421 0.000) 1.496 7.452 ( -0.214 -0.126 -0.000) 0.248 7.941 ( 4.985 -0.856 0.000) 5.058 8.080 ( -6.528 3.520 -0.000) 7.416 8.083 ( 5.074 -4.563 0.000) 6.824 8.158 ( 0.840 -1.579 -0.000) 1.789 8.390 ( -8.273 5.092 -0.000) 9.715 9.050 ( -3.959 8.420 0.000) 9.305 9.090 ( 8.286 -4.027 0.000) 9.213 9.325 ( -2.294 -6.339 -0.000) 6.741 9.645 ( -1.159 3.955 0.000) 4.122 9.877 ( -10.048 21.145 0.000) 23.411 10.426 ( 10.587 -15.865 -0.000) 19.073 10.914 ( -5.585 -2.476 -0.000) 6.109 ======================= Grid point 209 (35/35) ======================= q-point: ( 0.67 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 8.24e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.287 ( 0.000 1.634 7.941) 8.108 2.500 ( 0.000 11.864 10.511) 15.851 2.696 ( 0.000 -9.408 -1.229) 9.487 2.824 ( -0.000 1.770 -8.256) 8.444 3.151 ( -0.000 15.680 -3.571) 16.082 3.284 ( 0.000 -16.406 4.935) 17.132 3.729 ( -0.000 -3.599 -8.732) 9.444 4.228 ( 0.000 1.151 0.670) 1.332 4.447 ( -0.000 -2.162 7.515) 7.820 4.447 ( 0.000 6.710 3.793) 7.708 4.604 ( 0.000 4.967 -4.434) 6.658 4.674 ( 0.000 -0.894 8.674) 8.720 4.881 ( 0.000 0.003 5.623) 5.623 4.975 ( 0.000 -2.402 -4.766) 5.337 5.141 ( -0.000 -1.874 -8.394) 8.600 5.459 ( 0.000 7.337 1.687) 7.528 5.725 ( -0.000 -7.414 -2.213) 7.737 5.863 ( -0.000 10.801 0.616) 10.818 5.938 ( 0.000 -3.598 -1.570) 3.926 5.972 ( 0.000 0.075 0.279) 0.289 6.034 ( 0.000 -7.370 0.329) 7.377 6.437 ( 0.000 0.720 0.194) 0.746 6.539 ( -0.000 0.930 -0.760) 1.201 6.609 ( -0.000 1.049 1.988) 2.248 6.675 ( 0.000 -0.021 2.070) 2.071 6.783 ( -0.000 0.148 0.575) 0.593 6.794 ( 0.000 0.964 -1.803) 2.045 6.972 ( 0.000 0.031 5.186) 5.186 7.110 ( 0.000 -2.874 4.387) 5.244 7.128 ( -0.000 -1.877 -3.382) 3.868 7.241 ( 0.000 -1.160 1.145) 1.630 7.389 ( 0.000 -0.334 -1.749) 1.781 7.453 ( -0.000 -0.188 -0.627) 0.654 7.930 ( 0.000 0.128 7.079) 7.080 7.993 ( 0.000 3.318 7.118) 7.853 8.153 ( -0.000 -1.695 -2.565) 3.075 8.168 ( 0.000 -4.195 -9.104) 10.024 8.405 ( -0.000 4.131 -3.695) 5.542 9.019 ( 0.000 3.303 10.233) 10.753 9.205 ( -0.000 3.976 -6.705) 7.796 9.238 ( 0.000 -8.659 -4.268) 9.654 9.642 ( 0.000 4.899 6.071) 7.801 10.046 ( 0.000 16.661 1.670) 16.744 10.353 ( 0.000 -19.871 -10.576) 22.510 10.889 ( -0.000 -1.032 -7.023) 7.098 =================== 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 3/32805 10.0 672.910 672.910 672.910 0.000 -0.000 -0.000 3/32805 20.0 241.830 241.830 241.830 0.000 -0.000 -0.000 3/32805 30.0 115.521 115.521 115.521 0.000 -0.000 -0.000 3/32805 40.0 59.219 59.219 59.219 0.000 -0.000 -0.000 3/32805 50.0 31.916 31.916 31.916 0.000 -0.000 -0.000 3/32805 60.0 19.129 19.129 19.129 0.000 -0.000 -0.000 3/32805 70.0 12.758 12.758 12.758 0.000 -0.000 -0.000 3/32805 80.0 9.266 9.266 9.266 0.000 -0.000 -0.000 3/32805 90.0 7.172 7.172 7.172 0.000 -0.000 -0.000 3/32805 100.0 5.818 5.818 5.818 0.000 0.000 -0.000 3/32805 110.0 4.886 4.886 4.886 0.000 0.000 -0.000 3/32805 120.0 4.212 4.212 4.212 0.000 0.000 -0.000 3/32805 130.0 3.705 3.705 3.705 0.000 0.000 -0.000 3/32805 140.0 3.311 3.311 3.311 0.000 0.000 -0.000 3/32805 150.0 2.996 2.996 2.996 0.000 0.000 -0.000 3/32805 160.0 2.738 2.738 2.738 0.000 0.000 -0.000 3/32805 170.0 2.524 2.524 2.524 0.000 0.000 -0.000 3/32805 180.0 2.343 2.343 2.343 0.000 0.000 -0.000 3/32805 190.0 2.188 2.188 2.188 0.000 0.000 -0.000 3/32805 200.0 2.053 2.053 2.053 0.000 0.000 -0.000 3/32805 210.0 1.935 1.935 1.935 0.000 0.000 -0.000 3/32805 220.0 1.830 1.830 1.830 0.000 0.000 -0.000 3/32805 230.0 1.737 1.737 1.737 0.000 0.000 -0.000 3/32805 240.0 1.654 1.654 1.654 0.000 0.000 -0.000 3/32805 250.0 1.578 1.578 1.578 0.000 0.000 -0.000 3/32805 260.0 1.510 1.510 1.510 0.000 0.000 -0.000 3/32805 270.0 1.447 1.447 1.447 0.000 0.000 -0.000 3/32805 280.0 1.390 1.390 1.390 0.000 0.000 -0.000 3/32805 290.0 1.337 1.337 1.337 0.000 0.000 -0.000 3/32805 300.0 1.289 1.289 1.289 0.000 0.000 -0.000 3/32805 310.0 1.243 1.243 1.243 0.000 0.000 -0.000 3/32805 320.0 1.202 1.202 1.202 0.000 0.000 -0.000 3/32805 330.0 1.162 1.162 1.162 0.000 0.000 -0.000 3/32805 340.0 1.126 1.126 1.126 0.000 0.000 -0.000 3/32805 350.0 1.092 1.092 1.092 0.000 0.000 -0.000 3/32805 360.0 1.060 1.060 1.060 0.000 0.000 -0.000 3/32805 370.0 1.029 1.029 1.029 0.000 0.000 -0.000 3/32805 380.0 1.001 1.001 1.001 0.000 0.000 -0.000 3/32805 390.0 0.974 0.974 0.974 0.000 0.000 -0.000 3/32805 400.0 0.948 0.948 0.948 0.000 0.000 -0.000 3/32805 410.0 0.924 0.924 0.924 0.000 0.000 -0.000 3/32805 420.0 0.901 0.901 0.901 0.000 0.000 -0.000 3/32805 430.0 0.880 0.880 0.880 0.000 0.000 -0.000 3/32805 440.0 0.859 0.859 0.859 0.000 0.000 -0.000 3/32805 450.0 0.839 0.839 0.839 0.000 0.000 -0.000 3/32805 460.0 0.820 0.820 0.820 0.000 0.000 -0.000 3/32805 470.0 0.802 0.802 0.802 0.000 0.000 -0.000 3/32805 480.0 0.785 0.785 0.785 0.000 0.000 -0.000 3/32805 490.0 0.769 0.769 0.769 0.000 0.000 -0.000 3/32805 500.0 0.753 0.753 0.753 0.000 0.000 -0.000 3/32805 510.0 0.738 0.738 0.738 0.000 0.000 -0.000 3/32805 520.0 0.723 0.723 0.723 0.000 0.000 -0.000 3/32805 530.0 0.709 0.709 0.709 0.000 0.000 -0.000 3/32805 540.0 0.696 0.696 0.696 0.000 0.000 -0.000 3/32805 550.0 0.683 0.683 0.683 0.000 0.000 -0.000 3/32805 560.0 0.671 0.671 0.671 0.000 0.000 -0.000 3/32805 570.0 0.659 0.659 0.659 0.000 0.000 -0.000 3/32805 580.0 0.647 0.647 0.647 0.000 0.000 -0.000 3/32805 590.0 0.636 0.636 0.636 0.000 0.000 -0.000 3/32805 600.0 0.625 0.625 0.625 0.000 0.000 -0.000 3/32805 610.0 0.615 0.615 0.615 0.000 0.000 -0.000 3/32805 620.0 0.605 0.605 0.605 0.000 0.000 -0.000 3/32805 630.0 0.595 0.595 0.595 0.000 0.000 -0.000 3/32805 640.0 0.586 0.586 0.586 0.000 0.000 -0.000 3/32805 650.0 0.576 0.576 0.576 0.000 0.000 -0.000 3/32805 660.0 0.568 0.568 0.568 0.000 0.000 -0.000 3/32805 670.0 0.559 0.559 0.559 0.000 0.000 -0.000 3/32805 680.0 0.551 0.551 0.551 0.000 0.000 -0.000 3/32805 690.0 0.543 0.543 0.543 0.000 0.000 -0.000 3/32805 700.0 0.535 0.535 0.535 0.000 0.000 -0.000 3/32805 710.0 0.527 0.527 0.527 0.000 0.000 -0.000 3/32805 720.0 0.520 0.520 0.520 0.000 0.000 -0.000 3/32805 730.0 0.513 0.513 0.513 0.000 0.000 -0.000 3/32805 740.0 0.506 0.506 0.506 0.000 0.000 -0.000 3/32805 750.0 0.499 0.499 0.499 0.000 0.000 -0.000 3/32805 760.0 0.492 0.492 0.492 0.000 0.000 -0.000 3/32805 770.0 0.486 0.486 0.486 0.000 0.000 -0.000 3/32805 780.0 0.480 0.480 0.480 0.000 0.000 -0.000 3/32805 790.0 0.473 0.473 0.473 0.000 0.000 -0.000 3/32805 800.0 0.468 0.468 0.468 0.000 0.000 -0.000 3/32805 810.0 0.462 0.462 0.462 0.000 0.000 -0.000 3/32805 820.0 0.456 0.456 0.456 0.000 0.000 -0.000 3/32805 830.0 0.451 0.451 0.451 0.000 0.000 -0.000 3/32805 840.0 0.445 0.445 0.445 0.000 0.000 -0.000 3/32805 850.0 0.440 0.440 0.440 0.000 0.000 -0.000 3/32805 860.0 0.435 0.435 0.435 0.000 0.000 -0.000 3/32805 870.0 0.430 0.430 0.430 0.000 0.000 -0.000 3/32805 880.0 0.425 0.425 0.425 0.000 0.000 -0.000 3/32805 890.0 0.420 0.420 0.420 0.000 0.000 -0.000 3/32805 900.0 0.415 0.415 0.415 0.000 0.000 -0.000 3/32805 910.0 0.411 0.411 0.411 0.000 0.000 -0.000 3/32805 920.0 0.406 0.406 0.406 0.000 0.000 -0.000 3/32805 930.0 0.402 0.402 0.402 0.000 0.000 -0.000 3/32805 940.0 0.398 0.398 0.398 0.000 0.000 -0.000 3/32805 950.0 0.393 0.393 0.393 0.000 0.000 -0.000 3/32805 960.0 0.389 0.389 0.389 0.000 0.000 -0.000 3/32805 970.0 0.385 0.385 0.385 0.000 0.000 -0.000 3/32805 980.0 0.381 0.381 0.381 0.000 0.000 -0.000 3/32805 990.0 0.377 0.377 0.377 0.000 0.000 -0.000 3/32805 1000.0 0.374 0.374 0.374 0.000 0.000 -0.000 3/32805 Thermal conductivity related properties were written into "kappa-m999.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:34:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|