----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 06:43:03]------------------------- 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 5.591233540000000 5.591233540000000 b 5.591233540000000 0.000000000000000 5.591233540000000 c 5.591233540000000 5.591233540000000 0.000000000000000 Atomic positions (fractional): *1 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 2 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 3 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 4 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 5 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 6 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 *7 Cl 0.76458805399030 0.23541194600970 0.76458805399030 35.453 *8 Cl 0.25000000000000 0.25000000000000 0.25000000000000 35.453 9 Cl 0.75000000000000 0.75000000000000 0.75000000000000 35.453 10 Cl 0.23541194600970 0.76458805399030 0.23541194600970 35.453 11 Cl 0.23541194600970 0.76458805399030 0.76458805399030 35.453 12 Cl 0.76458805399030 0.23541194600970 0.23541194600970 35.453 13 Cl 0.76458805399030 0.76458805399030 0.23541194600970 35.453 14 Cl 0.23541194600970 0.23541194600970 0.76458805399030 35.453 *15 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 -------------------------------- unit cell --------------------------------- Lattice vectors: a 11.182467080000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.182467080000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.182467080000000 Atomic positions (fractional): *1 Na 0.25000000000000 0.75000000000000 0.00000000000000 22.990 > 1 2 Na 0.75000000000000 0.00000000000000 0.75000000000000 22.990 > 2 3 Na 0.00000000000000 0.75000000000000 0.75000000000000 22.990 > 3 4 Na 0.00000000000000 0.25000000000000 0.75000000000000 22.990 > 4 5 Na 0.25000000000000 0.00000000000000 0.75000000000000 22.990 > 5 6 Na 0.25000000000000 0.25000000000000 0.00000000000000 22.990 > 6 7 Na 0.25000000000000 0.25000000000000 0.50000000000000 22.990 > 1 8 Na 0.75000000000000 0.50000000000000 0.25000000000000 22.990 > 2 9 Na 0.00000000000000 0.25000000000000 0.25000000000000 22.990 > 3 10 Na 0.00000000000000 0.75000000000000 0.25000000000000 22.990 > 4 11 Na 0.25000000000000 0.50000000000000 0.25000000000000 22.990 > 5 12 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 > 6 13 Na 0.75000000000000 0.75000000000000 0.50000000000000 22.990 > 1 14 Na 0.25000000000000 0.00000000000000 0.25000000000000 22.990 > 2 15 Na 0.50000000000000 0.75000000000000 0.25000000000000 22.990 > 3 16 Na 0.50000000000000 0.25000000000000 0.25000000000000 22.990 > 4 17 Na 0.75000000000000 0.00000000000000 0.25000000000000 22.990 > 5 18 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 > 6 19 Na 0.75000000000000 0.25000000000000 0.00000000000000 22.990 > 1 20 Na 0.25000000000000 0.50000000000000 0.75000000000000 22.990 > 2 21 Na 0.50000000000000 0.25000000000000 0.75000000000000 22.990 > 3 22 Na 0.50000000000000 0.75000000000000 0.75000000000000 22.990 > 4 23 Na 0.75000000000000 0.50000000000000 0.75000000000000 22.990 > 5 24 Na 0.75000000000000 0.75000000000000 0.00000000000000 22.990 > 6 *25 Cl 0.50000000000000 0.26458805399030 0.00000000000000 35.453 > 7 *26 Cl 0.25000000000000 0.75000000000000 0.75000000000000 35.453 > 8 27 Cl 0.25000000000000 0.25000000000000 0.75000000000000 35.453 > 9 28 Cl 0.50000000000000 0.73541194600970 0.00000000000000 35.453 > 10 29 Cl 0.76458805399030 0.00000000000000 0.00000000000000 35.453 > 11 30 Cl 0.23541194600970 0.00000000000000 0.00000000000000 35.453 > 12 31 Cl 0.00000000000000 0.00000000000000 0.76458805399030 35.453 > 13 32 Cl 0.50000000000000 0.00000000000000 0.73541194600970 35.453 > 14 33 Cl 0.50000000000000 0.76458805399030 0.50000000000000 35.453 > 7 34 Cl 0.25000000000000 0.25000000000000 0.25000000000000 35.453 > 8 35 Cl 0.25000000000000 0.75000000000000 0.25000000000000 35.453 > 9 36 Cl 0.50000000000000 0.23541194600970 0.50000000000000 35.453 > 10 37 Cl 0.76458805399030 0.50000000000000 0.50000000000000 35.453 > 11 38 Cl 0.23541194600970 0.50000000000000 0.50000000000000 35.453 > 12 39 Cl 0.00000000000000 0.50000000000000 0.26458805399030 35.453 > 13 40 Cl 0.50000000000000 0.50000000000000 0.23541194600970 35.453 > 14 41 Cl 0.00000000000000 0.26458805399030 0.50000000000000 35.453 > 7 42 Cl 0.75000000000000 0.75000000000000 0.25000000000000 35.453 > 8 43 Cl 0.75000000000000 0.25000000000000 0.25000000000000 35.453 > 9 44 Cl 0.00000000000000 0.73541194600970 0.50000000000000 35.453 > 10 45 Cl 0.26458805399030 0.00000000000000 0.50000000000000 35.453 > 11 46 Cl 0.73541194600970 0.00000000000000 0.50000000000000 35.453 > 12 47 Cl 0.50000000000000 0.00000000000000 0.26458805399030 35.453 > 13 48 Cl 0.00000000000000 0.00000000000000 0.23541194600970 35.453 > 14 49 Cl 0.00000000000000 0.76458805399030 0.00000000000000 35.453 > 7 50 Cl 0.75000000000000 0.25000000000000 0.75000000000000 35.453 > 8 51 Cl 0.75000000000000 0.75000000000000 0.75000000000000 35.453 > 9 52 Cl 0.00000000000000 0.23541194600970 0.00000000000000 35.453 > 10 53 Cl 0.26458805399030 0.50000000000000 0.00000000000000 35.453 > 11 54 Cl 0.73541194600970 0.50000000000000 0.00000000000000 35.453 > 12 55 Cl 0.50000000000000 0.50000000000000 0.76458805399030 35.453 > 13 56 Cl 0.00000000000000 0.50000000000000 0.73541194600970 35.453 > 14 *57 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 15 58 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 > 15 59 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 > 15 60 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 15 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.182467080000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.182467080000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.182467080000000 Atomic positions (fractional): *1 Na 0.25000000000000 0.75000000000000 0.00000000000000 22.990 > 1 2 Na 0.75000000000000 0.00000000000000 0.75000000000000 22.990 > 2 3 Na 0.00000000000000 0.75000000000000 0.75000000000000 22.990 > 3 4 Na 0.00000000000000 0.25000000000000 0.75000000000000 22.990 > 4 5 Na 0.25000000000000 0.00000000000000 0.75000000000000 22.990 > 5 6 Na 0.25000000000000 0.25000000000000 0.00000000000000 22.990 > 6 7 Na 0.25000000000000 0.25000000000000 0.50000000000000 22.990 > 1 8 Na 0.75000000000000 0.50000000000000 0.25000000000000 22.990 > 2 9 Na 0.00000000000000 0.25000000000000 0.25000000000000 22.990 > 3 10 Na 0.00000000000000 0.75000000000000 0.25000000000000 22.990 > 4 11 Na 0.25000000000000 0.50000000000000 0.25000000000000 22.990 > 5 12 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 > 6 13 Na 0.75000000000000 0.75000000000000 0.50000000000000 22.990 > 1 14 Na 0.25000000000000 0.00000000000000 0.25000000000000 22.990 > 2 15 Na 0.50000000000000 0.75000000000000 0.25000000000000 22.990 > 3 16 Na 0.50000000000000 0.25000000000000 0.25000000000000 22.990 > 4 17 Na 0.75000000000000 0.00000000000000 0.25000000000000 22.990 > 5 18 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 > 6 19 Na 0.75000000000000 0.25000000000000 0.00000000000000 22.990 > 1 20 Na 0.25000000000000 0.50000000000000 0.75000000000000 22.990 > 2 21 Na 0.50000000000000 0.25000000000000 0.75000000000000 22.990 > 3 22 Na 0.50000000000000 0.75000000000000 0.75000000000000 22.990 > 4 23 Na 0.75000000000000 0.50000000000000 0.75000000000000 22.990 > 5 24 Na 0.75000000000000 0.75000000000000 0.00000000000000 22.990 > 6 *25 Cl 0.50000000000000 0.26458805399030 0.00000000000000 35.453 > 7 *26 Cl 0.25000000000000 0.75000000000000 0.75000000000000 35.453 > 8 27 Cl 0.25000000000000 0.25000000000000 0.75000000000000 35.453 > 9 28 Cl 0.50000000000000 0.73541194600970 0.00000000000000 35.453 > 10 29 Cl 0.76458805399030 0.00000000000000 0.00000000000000 35.453 > 11 30 Cl 0.23541194600970 0.00000000000000 0.00000000000000 35.453 > 12 31 Cl 0.00000000000000 0.00000000000000 0.76458805399030 35.453 > 13 32 Cl 0.50000000000000 0.00000000000000 0.73541194600970 35.453 > 14 33 Cl 0.50000000000000 0.76458805399030 0.50000000000000 35.453 > 7 34 Cl 0.25000000000000 0.25000000000000 0.25000000000000 35.453 > 8 35 Cl 0.25000000000000 0.75000000000000 0.25000000000000 35.453 > 9 36 Cl 0.50000000000000 0.23541194600970 0.50000000000000 35.453 > 10 37 Cl 0.76458805399030 0.50000000000000 0.50000000000000 35.453 > 11 38 Cl 0.23541194600970 0.50000000000000 0.50000000000000 35.453 > 12 39 Cl 0.00000000000000 0.50000000000000 0.26458805399030 35.453 > 13 40 Cl 0.50000000000000 0.50000000000000 0.23541194600970 35.453 > 14 41 Cl 0.00000000000000 0.26458805399030 0.50000000000000 35.453 > 7 42 Cl 0.75000000000000 0.75000000000000 0.25000000000000 35.453 > 8 43 Cl 0.75000000000000 0.25000000000000 0.25000000000000 35.453 > 9 44 Cl 0.00000000000000 0.73541194600970 0.50000000000000 35.453 > 10 45 Cl 0.26458805399030 0.00000000000000 0.50000000000000 35.453 > 11 46 Cl 0.73541194600970 0.00000000000000 0.50000000000000 35.453 > 12 47 Cl 0.50000000000000 0.00000000000000 0.26458805399030 35.453 > 13 48 Cl 0.00000000000000 0.00000000000000 0.23541194600970 35.453 > 14 49 Cl 0.00000000000000 0.76458805399030 0.00000000000000 35.453 > 7 50 Cl 0.75000000000000 0.25000000000000 0.75000000000000 35.453 > 8 51 Cl 0.75000000000000 0.75000000000000 0.75000000000000 35.453 > 9 52 Cl 0.00000000000000 0.23541194600970 0.00000000000000 35.453 > 10 53 Cl 0.26458805399030 0.50000000000000 0.00000000000000 35.453 > 11 54 Cl 0.73541194600970 0.50000000000000 0.00000000000000 35.453 > 12 55 Cl 0.50000000000000 0.50000000000000 0.76458805399030 35.453 > 13 56 Cl 0.00000000000000 0.50000000000000 0.73541194600970 35.453 > 14 *57 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 15 58 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 > 15 59 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 > 15 60 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 15 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.6631459 0.0000000 0.0000000 0.0000000 2.6631459 0.0000000 0.0000000 0.0000000 2.6631459 -------------------------- Born effective charges -------------------------- 1 Na 1.0883996 -0.2313187 0.0000000 -0.2313187 1.0883996 0.0000000 0.0000000 0.0000000 1.0947196 2 Na 1.0883996 0.0000000 0.2313187 0.0000000 1.0947196 0.0000000 0.2313187 0.0000000 1.0883996 3 Na 1.0947196 0.0000000 0.0000000 0.0000000 1.0883996 0.2313187 0.0000000 0.2313187 1.0883996 4 Na 1.0947196 0.0000000 0.0000000 0.0000000 1.0883996 -0.2313187 0.0000000 -0.2313187 1.0883996 5 Na 1.0883996 0.0000000 -0.2313187 0.0000000 1.0947196 0.0000000 -0.2313187 0.0000000 1.0883996 6 Na 1.0883996 0.2313187 0.0000000 0.2313187 1.0883996 0.0000000 0.0000000 0.0000000 1.0947196 7 Cl -1.0189415 0.0000000 0.0000000 0.0000000 -1.2047042 0.0000000 0.0000000 0.0000000 -1.0189415 8 Cl -1.0771790 0.0000000 0.0000000 0.0000000 -1.0771790 0.0000000 0.0000000 0.0000000 -1.0771790 9 Cl -1.0771790 0.0000000 0.0000000 0.0000000 -1.0771790 0.0000000 0.0000000 0.0000000 -1.0771790 10 Cl -1.0189415 0.0000000 0.0000000 0.0000000 -1.2047042 0.0000000 0.0000000 0.0000000 -1.0189415 11 Cl -1.2047042 0.0000000 0.0000000 0.0000000 -1.0189415 0.0000000 0.0000000 0.0000000 -1.0189415 12 Cl -1.2047042 0.0000000 0.0000000 0.0000000 -1.0189415 0.0000000 0.0000000 0.0000000 -1.0189415 13 Cl -1.0189415 0.0000000 0.0000000 0.0000000 -1.0189415 0.0000000 0.0000000 0.0000000 -1.2047042 14 Cl -1.0189415 0.0000000 0.0000000 0.0000000 -1.0189415 0.0000000 0.0000000 0.0000000 -1.2047042 15 Cd 2.0964948 0.0000000 0.0000000 0.0000000 2.0964948 0.0000000 0.0000000 0.0000000 2.0964948 ---------------------------------------------------------------------------- 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: 0.046 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.048 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) 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 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 06:43:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:43:07]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: 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 5.591233540000000 5.591233540000000 b 5.591233540000000 0.000000000000000 5.591233540000000 c 5.591233540000000 5.591233540000000 0.000000000000000 Atomic positions (fractional): 1 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 2 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 3 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 4 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 5 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 6 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 7 Cl 0.76458805399030 0.23541194600970 0.76458805399030 35.453 8 Cl 0.25000000000000 0.25000000000000 0.25000000000000 35.453 9 Cl 0.75000000000000 0.75000000000000 0.75000000000000 35.453 10 Cl 0.23541194600970 0.76458805399030 0.23541194600970 35.453 11 Cl 0.23541194600970 0.76458805399030 0.76458805399030 35.453 12 Cl 0.76458805399030 0.23541194600970 0.23541194600970 35.453 13 Cl 0.76458805399030 0.76458805399030 0.23541194600970 35.453 14 Cl 0.23541194600970 0.23541194600970 0.76458805399030 35.453 15 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.182467080000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.182467080000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.182467080000000 Atomic positions (fractional): 1 Na 0.25000000000000 0.75000000000000 0.00000000000000 22.990 > 1 2 Na 0.75000000000000 0.00000000000000 0.75000000000000 22.990 > 2 3 Na 0.00000000000000 0.75000000000000 0.75000000000000 22.990 > 3 4 Na 0.00000000000000 0.25000000000000 0.75000000000000 22.990 > 4 5 Na 0.25000000000000 0.00000000000000 0.75000000000000 22.990 > 5 6 Na 0.25000000000000 0.25000000000000 0.00000000000000 22.990 > 6 7 Na 0.25000000000000 0.25000000000000 0.50000000000000 22.990 > 1 8 Na 0.75000000000000 0.50000000000000 0.25000000000000 22.990 > 2 9 Na 0.00000000000000 0.25000000000000 0.25000000000000 22.990 > 3 10 Na 0.00000000000000 0.75000000000000 0.25000000000000 22.990 > 4 11 Na 0.25000000000000 0.50000000000000 0.25000000000000 22.990 > 5 12 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 > 6 13 Na 0.75000000000000 0.75000000000000 0.50000000000000 22.990 > 1 14 Na 0.25000000000000 0.00000000000000 0.25000000000000 22.990 > 2 15 Na 0.50000000000000 0.75000000000000 0.25000000000000 22.990 > 3 16 Na 0.50000000000000 0.25000000000000 0.25000000000000 22.990 > 4 17 Na 0.75000000000000 0.00000000000000 0.25000000000000 22.990 > 5 18 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 > 6 19 Na 0.75000000000000 0.25000000000000 0.00000000000000 22.990 > 1 20 Na 0.25000000000000 0.50000000000000 0.75000000000000 22.990 > 2 21 Na 0.50000000000000 0.25000000000000 0.75000000000000 22.990 > 3 22 Na 0.50000000000000 0.75000000000000 0.75000000000000 22.990 > 4 23 Na 0.75000000000000 0.50000000000000 0.75000000000000 22.990 > 5 24 Na 0.75000000000000 0.75000000000000 0.00000000000000 22.990 > 6 25 Cl 0.50000000000000 0.26458805399030 0.00000000000000 35.453 > 25 26 Cl 0.25000000000000 0.75000000000000 0.75000000000000 35.453 > 26 27 Cl 0.25000000000000 0.25000000000000 0.75000000000000 35.453 > 27 28 Cl 0.50000000000000 0.73541194600970 0.00000000000000 35.453 > 28 29 Cl 0.76458805399030 0.00000000000000 0.00000000000000 35.453 > 29 30 Cl 0.23541194600970 0.00000000000000 0.00000000000000 35.453 > 30 31 Cl 0.00000000000000 0.00000000000000 0.76458805399030 35.453 > 31 32 Cl 0.50000000000000 0.00000000000000 0.73541194600970 35.453 > 32 33 Cl 0.50000000000000 0.76458805399030 0.50000000000000 35.453 > 25 34 Cl 0.25000000000000 0.25000000000000 0.25000000000000 35.453 > 26 35 Cl 0.25000000000000 0.75000000000000 0.25000000000000 35.453 > 27 36 Cl 0.50000000000000 0.23541194600970 0.50000000000000 35.453 > 28 37 Cl 0.76458805399030 0.50000000000000 0.50000000000000 35.453 > 29 38 Cl 0.23541194600970 0.50000000000000 0.50000000000000 35.453 > 30 39 Cl 0.00000000000000 0.50000000000000 0.26458805399030 35.453 > 31 40 Cl 0.50000000000000 0.50000000000000 0.23541194600970 35.453 > 32 41 Cl 0.00000000000000 0.26458805399030 0.50000000000000 35.453 > 25 42 Cl 0.75000000000000 0.75000000000000 0.25000000000000 35.453 > 26 43 Cl 0.75000000000000 0.25000000000000 0.25000000000000 35.453 > 27 44 Cl 0.00000000000000 0.73541194600970 0.50000000000000 35.453 > 28 45 Cl 0.26458805399030 0.00000000000000 0.50000000000000 35.453 > 29 46 Cl 0.73541194600970 0.00000000000000 0.50000000000000 35.453 > 30 47 Cl 0.50000000000000 0.00000000000000 0.26458805399030 35.453 > 31 48 Cl 0.00000000000000 0.00000000000000 0.23541194600970 35.453 > 32 49 Cl 0.00000000000000 0.76458805399030 0.00000000000000 35.453 > 25 50 Cl 0.75000000000000 0.25000000000000 0.75000000000000 35.453 > 26 51 Cl 0.75000000000000 0.75000000000000 0.75000000000000 35.453 > 27 52 Cl 0.00000000000000 0.23541194600970 0.00000000000000 35.453 > 28 53 Cl 0.26458805399030 0.50000000000000 0.00000000000000 35.453 > 29 54 Cl 0.73541194600970 0.50000000000000 0.00000000000000 35.453 > 30 55 Cl 0.50000000000000 0.50000000000000 0.76458805399030 35.453 > 31 56 Cl 0.00000000000000 0.50000000000000 0.73541194600970 35.453 > 32 57 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 57 58 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 > 57 59 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 > 57 60 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 57 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.6631459 0.0000000 0.0000000 0.0000000 2.6631459 0.0000000 0.0000000 0.0000000 2.6631459 -------------------------- Born effective charges -------------------------- 1 Na 1.0883996 -0.2313187 0.0000000 -0.2313187 1.0883996 0.0000000 0.0000000 0.0000000 1.0947196 2 Na 1.0883996 0.0000000 0.2313187 0.0000000 1.0947196 0.0000000 0.2313187 0.0000000 1.0883996 3 Na 1.0947196 0.0000000 0.0000000 0.0000000 1.0883996 0.2313187 0.0000000 0.2313187 1.0883996 4 Na 1.0947196 0.0000000 0.0000000 0.0000000 1.0883996 -0.2313187 0.0000000 -0.2313187 1.0883996 5 Na 1.0883996 0.0000000 -0.2313187 0.0000000 1.0947196 0.0000000 -0.2313187 0.0000000 1.0883996 6 Na 1.0883996 0.2313187 0.0000000 0.2313187 1.0883996 0.0000000 0.0000000 0.0000000 1.0947196 7 Cl -1.0189415 0.0000000 0.0000000 0.0000000 -1.2047042 0.0000000 0.0000000 0.0000000 -1.0189415 8 Cl -1.0771790 0.0000000 0.0000000 0.0000000 -1.0771790 0.0000000 0.0000000 0.0000000 -1.0771790 9 Cl -1.0771790 0.0000000 0.0000000 0.0000000 -1.0771790 0.0000000 0.0000000 0.0000000 -1.0771790 10 Cl -1.0189415 0.0000000 0.0000000 0.0000000 -1.2047042 0.0000000 0.0000000 0.0000000 -1.0189415 11 Cl -1.2047042 0.0000000 0.0000000 0.0000000 -1.0189415 0.0000000 0.0000000 0.0000000 -1.0189415 12 Cl -1.2047042 0.0000000 0.0000000 0.0000000 -1.0189415 0.0000000 0.0000000 0.0000000 -1.0189415 13 Cl -1.0189415 0.0000000 0.0000000 0.0000000 -1.0189415 0.0000000 0.0000000 0.0000000 -1.2047042 14 Cl -1.0189415 0.0000000 0.0000000 0.0000000 -1.0189415 0.0000000 0.0000000 0.0000000 -1.2047042 15 Cd 2.0964948 0.0000000 0.0000000 0.0000000 2.0964948 0.0000000 0.0000000 0.0000000 2.0964948 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 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] 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: -0.00000005 (zzz) -0.00000005 (zzz) -0.00000005 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) 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 06:43:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:43:10]------------------------- 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 5.591233540000000 5.591233540000000 b 5.591233540000000 0.000000000000000 5.591233540000000 c 5.591233540000000 5.591233540000000 0.000000000000000 Atomic positions (fractional): 1 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 2 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 3 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 4 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 5 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 6 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 7 Cl 0.76458805399030 0.23541194600970 0.76458805399030 35.453 8 Cl 0.25000000000000 0.25000000000000 0.25000000000000 35.453 9 Cl 0.75000000000000 0.75000000000000 0.75000000000000 35.453 10 Cl 0.23541194600970 0.76458805399030 0.23541194600970 35.453 11 Cl 0.23541194600970 0.76458805399030 0.76458805399030 35.453 12 Cl 0.76458805399030 0.23541194600970 0.23541194600970 35.453 13 Cl 0.76458805399030 0.76458805399030 0.23541194600970 35.453 14 Cl 0.23541194600970 0.23541194600970 0.76458805399030 35.453 15 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.182467080000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.182467080000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.182467080000000 Atomic positions (fractional): 1 Na 0.25000000000000 0.75000000000000 0.00000000000000 22.990 > 1 2 Na 0.75000000000000 0.00000000000000 0.75000000000000 22.990 > 2 3 Na 0.00000000000000 0.75000000000000 0.75000000000000 22.990 > 3 4 Na 0.00000000000000 0.25000000000000 0.75000000000000 22.990 > 4 5 Na 0.25000000000000 0.00000000000000 0.75000000000000 22.990 > 5 6 Na 0.25000000000000 0.25000000000000 0.00000000000000 22.990 > 6 7 Na 0.25000000000000 0.25000000000000 0.50000000000000 22.990 > 1 8 Na 0.75000000000000 0.50000000000000 0.25000000000000 22.990 > 2 9 Na 0.00000000000000 0.25000000000000 0.25000000000000 22.990 > 3 10 Na 0.00000000000000 0.75000000000000 0.25000000000000 22.990 > 4 11 Na 0.25000000000000 0.50000000000000 0.25000000000000 22.990 > 5 12 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 > 6 13 Na 0.75000000000000 0.75000000000000 0.50000000000000 22.990 > 1 14 Na 0.25000000000000 0.00000000000000 0.25000000000000 22.990 > 2 15 Na 0.50000000000000 0.75000000000000 0.25000000000000 22.990 > 3 16 Na 0.50000000000000 0.25000000000000 0.25000000000000 22.990 > 4 17 Na 0.75000000000000 0.00000000000000 0.25000000000000 22.990 > 5 18 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 > 6 19 Na 0.75000000000000 0.25000000000000 0.00000000000000 22.990 > 1 20 Na 0.25000000000000 0.50000000000000 0.75000000000000 22.990 > 2 21 Na 0.50000000000000 0.25000000000000 0.75000000000000 22.990 > 3 22 Na 0.50000000000000 0.75000000000000 0.75000000000000 22.990 > 4 23 Na 0.75000000000000 0.50000000000000 0.75000000000000 22.990 > 5 24 Na 0.75000000000000 0.75000000000000 0.00000000000000 22.990 > 6 25 Cl 0.50000000000000 0.26458805399030 0.00000000000000 35.453 > 25 26 Cl 0.25000000000000 0.75000000000000 0.75000000000000 35.453 > 26 27 Cl 0.25000000000000 0.25000000000000 0.75000000000000 35.453 > 27 28 Cl 0.50000000000000 0.73541194600970 0.00000000000000 35.453 > 28 29 Cl 0.76458805399030 0.00000000000000 0.00000000000000 35.453 > 29 30 Cl 0.23541194600970 0.00000000000000 0.00000000000000 35.453 > 30 31 Cl 0.00000000000000 0.00000000000000 0.76458805399030 35.453 > 31 32 Cl 0.50000000000000 0.00000000000000 0.73541194600970 35.453 > 32 33 Cl 0.50000000000000 0.76458805399030 0.50000000000000 35.453 > 25 34 Cl 0.25000000000000 0.25000000000000 0.25000000000000 35.453 > 26 35 Cl 0.25000000000000 0.75000000000000 0.25000000000000 35.453 > 27 36 Cl 0.50000000000000 0.23541194600970 0.50000000000000 35.453 > 28 37 Cl 0.76458805399030 0.50000000000000 0.50000000000000 35.453 > 29 38 Cl 0.23541194600970 0.50000000000000 0.50000000000000 35.453 > 30 39 Cl 0.00000000000000 0.50000000000000 0.26458805399030 35.453 > 31 40 Cl 0.50000000000000 0.50000000000000 0.23541194600970 35.453 > 32 41 Cl 0.00000000000000 0.26458805399030 0.50000000000000 35.453 > 25 42 Cl 0.75000000000000 0.75000000000000 0.25000000000000 35.453 > 26 43 Cl 0.75000000000000 0.25000000000000 0.25000000000000 35.453 > 27 44 Cl 0.00000000000000 0.73541194600970 0.50000000000000 35.453 > 28 45 Cl 0.26458805399030 0.00000000000000 0.50000000000000 35.453 > 29 46 Cl 0.73541194600970 0.00000000000000 0.50000000000000 35.453 > 30 47 Cl 0.50000000000000 0.00000000000000 0.26458805399030 35.453 > 31 48 Cl 0.00000000000000 0.00000000000000 0.23541194600970 35.453 > 32 49 Cl 0.00000000000000 0.76458805399030 0.00000000000000 35.453 > 25 50 Cl 0.75000000000000 0.25000000000000 0.75000000000000 35.453 > 26 51 Cl 0.75000000000000 0.75000000000000 0.75000000000000 35.453 > 27 52 Cl 0.00000000000000 0.23541194600970 0.00000000000000 35.453 > 28 53 Cl 0.26458805399030 0.50000000000000 0.00000000000000 35.453 > 29 54 Cl 0.73541194600970 0.50000000000000 0.00000000000000 35.453 > 30 55 Cl 0.50000000000000 0.50000000000000 0.76458805399030 35.453 > 31 56 Cl 0.00000000000000 0.50000000000000 0.73541194600970 35.453 > 32 57 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 57 58 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 > 57 59 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 > 57 60 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 57 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.6631459 0.0000000 0.0000000 0.0000000 2.6631459 0.0000000 0.0000000 0.0000000 2.6631459 -------------------------- Born effective charges -------------------------- 1 Na 1.0883996 -0.2313187 0.0000000 -0.2313187 1.0883996 0.0000000 0.0000000 0.0000000 1.0947196 2 Na 1.0883996 0.0000000 0.2313187 0.0000000 1.0947196 0.0000000 0.2313187 0.0000000 1.0883996 3 Na 1.0947196 0.0000000 0.0000000 0.0000000 1.0883996 0.2313187 0.0000000 0.2313187 1.0883996 4 Na 1.0947196 0.0000000 0.0000000 0.0000000 1.0883996 -0.2313187 0.0000000 -0.2313187 1.0883996 5 Na 1.0883996 0.0000000 -0.2313187 0.0000000 1.0947196 0.0000000 -0.2313187 0.0000000 1.0883996 6 Na 1.0883996 0.2313187 0.0000000 0.2313187 1.0883996 0.0000000 0.0000000 0.0000000 1.0947196 7 Cl -1.0189415 0.0000000 0.0000000 0.0000000 -1.2047042 0.0000000 0.0000000 0.0000000 -1.0189415 8 Cl -1.0771790 0.0000000 0.0000000 0.0000000 -1.0771790 0.0000000 0.0000000 0.0000000 -1.0771790 9 Cl -1.0771790 0.0000000 0.0000000 0.0000000 -1.0771790 0.0000000 0.0000000 0.0000000 -1.0771790 10 Cl -1.0189415 0.0000000 0.0000000 0.0000000 -1.2047042 0.0000000 0.0000000 0.0000000 -1.0189415 11 Cl -1.2047042 0.0000000 0.0000000 0.0000000 -1.0189415 0.0000000 0.0000000 0.0000000 -1.0189415 12 Cl -1.2047042 0.0000000 0.0000000 0.0000000 -1.0189415 0.0000000 0.0000000 0.0000000 -1.0189415 13 Cl -1.0189415 0.0000000 0.0000000 0.0000000 -1.0189415 0.0000000 0.0000000 0.0000000 -1.2047042 14 Cl -1.0189415 0.0000000 0.0000000 0.0000000 -1.0189415 0.0000000 0.0000000 0.0000000 -1.2047042 15 Cd 2.0964948 0.0000000 0.0000000 0.0000000 2.0964948 0.0000000 0.0000000 0.0000000 2.0964948 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000005 (zzz) -0.00000005 (zzz) -0.00000005 (zzz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 8 ] 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: 0.59, Number of G-points: 307, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/29) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 29 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 2.012 ( 0.000 0.000 0.000) 0.000 2.012 ( 0.000 0.000 0.000) 0.000 2.012 ( 0.000 0.000 0.000) 0.000 2.202 ( 0.000 0.000 0.000) 0.000 2.202 ( 0.000 0.000 0.000) 0.000 2.202 ( 0.000 0.000 0.000) 0.000 3.500 ( 0.000 0.000 0.000) 0.000 3.500 ( 0.000 0.000 0.000) 0.000 3.500 ( 0.000 0.000 0.000) 0.000 3.552 ( 0.000 0.000 0.000) 0.000 3.552 ( 0.000 0.000 0.000) 0.000 3.552 ( 0.000 0.000 0.000) 0.000 3.649 ( 0.000 0.000 0.000) 0.000 3.649 ( 0.000 0.000 0.000) 0.000 3.649 ( 0.000 0.000 0.000) 0.000 3.965 ( 0.000 0.000 0.000) 0.000 3.965 ( 0.000 0.000 0.000) 0.000 3.992 ( 0.000 0.000 0.000) 0.000 3.992 ( 0.000 0.000 0.000) 0.000 3.992 ( 0.000 0.000 0.000) 0.000 4.177 ( 0.000 0.000 0.000) 0.000 4.177 ( 0.000 0.000 0.000) 0.000 5.041 ( 0.000 0.000 0.000) 0.000 5.041 ( 0.000 0.000 0.000) 0.000 5.041 ( 0.000 0.000 0.000) 0.000 5.266 ( 0.000 0.000 0.000) 0.000 5.266 ( 0.000 0.000 0.000) 0.000 5.266 ( 0.000 0.000 0.000) 0.000 5.282 ( 0.000 0.000 0.000) 0.000 5.282 ( 0.000 0.000 0.000) 0.000 5.282 ( 0.000 0.000 0.000) 0.000 5.406 ( 0.000 0.000 0.000) 0.000 5.406 ( 0.000 0.000 0.000) 0.000 5.406 ( 0.000 0.000 0.000) 0.000 5.674 ( 0.000 0.000 0.000) 0.000 5.674 ( 0.000 0.000 0.000) 0.000 5.674 ( 0.000 0.000 0.000) 0.000 6.336 ( 0.000 0.000 0.000) 0.000 6.336 ( 0.000 0.000 0.000) 0.000 6.336 ( 0.000 0.000 0.000) 0.000 6.374 ( 0.000 0.000 0.000) 0.000 6.561 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/29) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.453 ( -13.177 13.177 13.177) 22.822 0.453 ( -13.177 13.177 13.177) 22.822 0.736 ( -21.201 21.201 21.201) 36.720 2.025 ( -0.656 0.656 0.656) 1.136 2.025 ( -0.656 0.656 0.656) 1.136 2.092 ( -4.657 4.657 4.657) 8.066 2.224 ( -1.285 1.285 1.285) 2.225 2.288 ( -4.938 4.938 4.938) 8.553 2.288 ( -4.938 4.938 4.938) 8.553 3.412 ( 4.313 -4.313 -4.313) 7.471 3.423 ( 3.673 -3.673 -3.673) 6.362 3.423 ( 3.673 -3.673 -3.673) 6.362 3.483 ( 5.902 -5.902 -5.902) 10.222 3.483 ( 5.902 -5.902 -5.902) 10.222 3.547 ( 0.195 -0.195 -0.195) 0.338 3.640 ( -2.650 2.650 2.650) 4.590 3.640 ( -2.650 2.650 2.650) 4.590 3.716 ( -3.351 3.351 3.351) 5.805 4.026 ( -2.449 2.449 2.449) 4.242 4.026 ( -2.449 2.449 2.449) 4.242 4.054 ( -2.988 2.988 2.988) 5.175 4.054 ( -2.988 2.988 2.988) 5.175 4.100 ( -5.493 5.493 5.493) 9.514 4.277 ( -5.244 5.244 5.244) 9.083 4.277 ( -5.244 5.244 5.244) 9.083 4.997 ( 9.951 -9.951 -9.951) 17.235 5.014 ( 1.624 -1.624 -1.624) 2.813 5.014 ( 1.624 -1.624 -1.624) 2.813 5.182 ( 3.162 -3.162 -3.162) 5.477 5.182 ( 3.162 -3.162 -3.162) 5.477 5.300 ( 0.290 -0.290 -0.290) 0.502 5.300 ( 0.290 -0.290 -0.290) 0.502 5.379 ( -3.011 3.011 3.011) 5.216 5.380 ( 1.552 -1.552 -1.552) 2.688 5.436 ( -1.603 1.603 1.603) 2.777 5.436 ( -1.603 1.603 1.603) 2.777 5.640 ( 1.990 -1.990 -1.990) 3.446 5.640 ( 1.990 -1.990 -1.990) 3.446 5.662 ( 0.346 -0.346 -0.346) 0.600 6.249 ( 2.694 -2.694 -2.694) 4.666 6.304 ( 1.930 -1.930 -1.930) 3.343 6.304 ( 1.930 -1.930 -1.930) 3.343 6.458 ( -1.177 1.177 1.177) 2.038 6.561 ( -1.767 1.767 1.767) 3.060 7.435 ( 1.608 -1.608 -1.608) 2.786 ======================= Grid point 2 (3/29) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.870 ( -11.392 11.392 11.392) 19.731 0.870 ( -11.392 11.392 11.392) 19.731 1.385 ( -16.767 16.767 16.767) 29.042 2.057 ( -1.416 1.416 1.416) 2.452 2.057 ( -1.416 1.416 1.416) 2.452 2.283 ( -2.113 2.113 2.113) 3.660 2.325 ( -9.412 9.412 9.412) 16.303 2.486 ( -5.493 5.493 5.493) 9.514 2.486 ( -5.493 5.493 5.493) 9.514 3.215 ( 6.262 -6.262 -6.262) 10.846 3.215 ( 6.262 -6.262 -6.262) 10.846 3.259 ( 4.485 -4.485 -4.485) 7.769 3.380 ( 1.175 -1.175 -1.175) 2.036 3.380 ( 1.175 -1.175 -1.175) 2.036 3.554 ( -0.456 0.456 0.456) 0.791 3.754 ( -3.879 3.879 3.879) 6.718 3.754 ( -3.879 3.879 3.879) 6.718 3.839 ( -3.421 3.421 3.421) 5.925 4.070 ( -0.245 0.245 0.245) 0.424 4.070 ( -0.245 0.245 0.245) 0.424 4.176 ( -3.200 3.200 3.200) 5.543 4.176 ( -3.200 3.200 3.200) 5.543 4.308 ( -6.433 6.433 6.433) 11.142 4.469 ( -5.650 5.650 5.650) 9.786 4.469 ( -5.650 5.650 5.650) 9.786 4.608 ( 12.685 -12.685 -12.685) 21.971 4.945 ( 1.766 -1.766 -1.766) 3.059 4.945 ( 1.766 -1.766 -1.766) 3.059 5.075 ( 3.216 -3.216 -3.216) 5.569 5.075 ( 3.216 -3.216 -3.216) 5.569 5.273 ( 1.188 -1.188 -1.188) 2.057 5.273 ( 1.188 -1.188 -1.188) 2.057 5.306 ( 2.762 -2.762 -2.762) 4.783 5.487 ( -3.566 3.566 3.566) 6.176 5.496 ( -1.072 1.072 1.072) 1.856 5.496 ( -1.072 1.072 1.072) 1.856 5.556 ( 1.984 -1.984 -1.984) 3.436 5.556 ( 1.984 -1.984 -1.984) 3.436 5.631 ( 1.445 -1.445 -1.445) 2.502 6.151 ( 3.236 -3.236 -3.236) 5.605 6.211 ( 3.511 -3.511 -3.511) 6.081 6.211 ( 3.511 -3.511 -3.511) 6.081 6.397 ( 3.200 -3.200 -3.200) 5.543 6.713 ( -5.687 5.687 5.687) 9.850 7.358 ( 2.987 -2.987 -2.987) 5.173 ======================= Grid point 3 (4/29) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.191 ( -7.214 7.214 7.214) 12.495 1.191 ( -7.214 7.214 7.214) 12.495 1.808 ( -8.080 8.080 8.080) 13.994 2.135 ( -3.437 3.437 3.437) 5.952 2.135 ( -3.437 3.437 3.437) 5.952 2.353 ( -1.831 1.831 1.831) 3.172 2.529 ( 3.670 -3.670 -3.670) 6.356 2.529 ( 3.670 -3.670 -3.670) 6.356 2.728 ( -14.080 14.080 14.080) 24.387 3.123 ( -0.749 0.749 0.749) 1.297 3.123 ( -0.749 0.749 0.749) 1.297 3.130 ( 2.960 -2.960 -2.960) 5.126 3.393 ( -2.206 2.206 2.206) 3.821 3.393 ( -2.206 2.206 2.206) 3.821 3.565 ( 0.206 -0.206 -0.206) 0.356 3.853 ( 5.126 -5.126 -5.126) 8.879 3.882 ( -3.404 3.404 3.404) 5.896 3.882 ( -3.404 3.404 3.404) 5.896 4.028 ( 2.802 -2.802 -2.802) 4.853 4.028 ( 2.802 -2.802 -2.802) 4.853 4.224 ( 0.251 -0.251 -0.251) 0.434 4.224 ( 0.251 -0.251 -0.251) 0.434 4.245 ( 6.038 -6.038 -6.038) 10.457 4.505 ( -4.874 4.874 4.874) 8.442 4.643 ( -4.833 4.833 4.833) 8.371 4.643 ( -4.833 4.833 4.833) 8.371 4.956 ( -2.524 2.524 2.524) 4.372 4.956 ( -2.524 2.524 2.524) 4.372 4.957 ( 3.779 -3.779 -3.779) 6.545 4.957 ( 3.779 -3.779 -3.779) 6.545 5.207 ( 2.822 -2.822 -2.822) 4.888 5.215 ( 2.587 -2.587 -2.587) 4.480 5.215 ( 2.587 -2.587 -2.587) 4.480 5.424 ( 2.676 -2.676 -2.676) 4.635 5.424 ( 2.676 -2.676 -2.676) 4.635 5.571 ( 1.126 -1.126 -1.126) 1.950 5.612 ( -2.975 2.975 2.975) 5.153 5.612 ( -2.975 2.975 2.975) 5.153 5.626 ( -3.828 3.828 3.828) 6.631 6.030 ( 3.834 -3.834 -3.834) 6.640 6.081 ( 3.855 -3.855 -3.855) 6.678 6.081 ( 3.855 -3.855 -3.855) 6.678 6.293 ( 2.576 -2.576 -2.576) 4.461 6.904 ( -5.544 5.544 5.544) 9.603 7.239 ( 4.027 -4.027 -4.027) 6.974 ======================= Grid point 4 (5/29) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.318 ( -0.000 0.000 0.000) 0.000 1.318 ( -0.000 0.000 0.000) 0.000 1.939 ( -0.000 0.000 0.000) 0.000 2.257 ( 0.000 -0.000 -0.000) 0.000 2.257 ( 0.000 -0.000 -0.000) 0.000 2.379 ( -0.000 0.000 0.000) 0.000 2.379 ( -0.000 0.000 0.000) 0.000 2.387 ( -0.000 0.000 0.000) 0.000 3.077 ( -0.000 0.000 0.000) 0.000 3.096 ( 0.000 -0.000 -0.000) 0.000 3.150 ( -0.000 0.000 0.000) 0.000 3.150 ( -0.000 0.000 0.000) 0.000 3.469 ( -0.000 0.000 0.000) 0.000 3.469 ( -0.000 0.000 0.000) 0.000 3.488 ( -0.000 0.000 0.000) 0.000 3.674 ( -0.000 0.000 0.000) 0.000 3.935 ( -0.000 0.000 0.000) 0.000 3.935 ( -0.000 0.000 0.000) 0.000 3.961 ( 0.000 -0.000 -0.000) 0.000 3.961 ( 0.000 -0.000 -0.000) 0.000 4.189 ( -0.000 0.000 0.000) 0.000 4.208 ( -0.000 0.000 0.000) 0.000 4.208 ( -0.000 0.000 0.000) 0.000 4.597 ( -0.000 0.000 0.000) 0.000 4.780 ( -0.000 0.000 0.000) 0.000 4.780 ( -0.000 0.000 0.000) 0.000 4.834 ( 0.000 -0.000 -0.000) 0.000 4.834 ( 0.000 -0.000 -0.000) 0.000 5.077 ( 0.000 -0.000 -0.000) 0.000 5.077 ( 0.000 -0.000 -0.000) 0.000 5.103 ( -0.000 0.000 0.000) 0.000 5.103 ( -0.000 0.000 0.000) 0.000 5.150 ( -0.000 0.000 0.000) 0.000 5.378 ( -0.000 0.000 0.000) 0.000 5.378 ( -0.000 0.000 0.000) 0.000 5.545 ( -0.000 0.000 0.000) 0.000 5.678 ( -0.000 0.000 0.000) 0.000 5.678 ( -0.000 0.000 0.000) 0.000 5.722 ( -0.000 0.000 0.000) 0.000 5.938 ( 0.000 -0.000 -0.000) 0.000 6.000 ( 0.000 -0.000 -0.000) 0.000 6.000 ( 0.000 -0.000 -0.000) 0.000 6.247 ( -0.000 0.000 0.000) 0.000 7.056 ( -0.000 0.000 0.000) 0.000 7.112 ( 0.000 -0.000 -0.000) 0.000 ======================= Grid point 10 (6/29) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.433 ( 0.000 -0.000 18.900) 18.900 0.433 ( 0.000 -0.000 18.900) 18.900 0.917 ( 0.000 -0.000 36.901) 36.901 1.991 ( -0.000 0.000 -3.305) 3.305 1.991 ( -0.000 0.000 -3.305) 3.305 2.163 ( 0.000 -0.000 13.784) 13.784 2.229 ( 0.000 -0.000 3.756) 3.756 2.229 ( 0.000 -0.000 3.756) 3.756 2.436 ( 0.000 -0.000 19.301) 19.301 3.345 ( -0.000 0.000 -10.497) 10.497 3.345 ( -0.000 0.000 -10.497) 10.497 3.455 ( -0.000 0.000 -13.345) 13.345 3.500 ( -0.000 0.000 -0.002) 0.002 3.578 ( 0.000 -0.000 0.585) 0.585 3.578 ( 0.000 -0.000 0.585) 0.585 3.596 ( 0.000 -0.000 3.886) 3.886 3.623 ( -0.000 0.000 -1.661) 1.661 3.623 ( -0.000 0.000 -1.661) 1.661 3.961 ( -0.000 0.000 -0.225) 0.225 3.996 ( 0.000 -0.000 0.295) 0.295 4.166 ( 0.000 -0.000 13.133) 13.133 4.166 ( 0.000 -0.000 12.986) 12.986 4.166 ( 0.000 -0.000 16.473) 16.473 4.176 ( -0.000 0.000 -0.112) 0.112 4.393 ( 0.000 -0.000 15.304) 15.304 4.943 ( -0.000 0.000 -9.625) 9.625 4.943 ( -0.000 0.000 -9.625) 9.625 5.170 ( -0.000 0.000 -1.285) 1.285 5.170 ( -0.000 0.000 -1.285) 1.285 5.188 ( -0.000 0.000 -6.513) 6.513 5.244 ( 0.000 -0.000 0.393) 0.393 5.335 ( -0.000 0.000 -0.256) 0.256 5.335 ( -0.000 0.000 -0.256) 0.256 5.359 ( -0.000 0.000 -4.209) 4.209 5.458 ( 0.000 -0.000 4.029) 4.029 5.458 ( 0.000 -0.000 4.029) 4.029 5.581 ( -0.000 0.000 -7.054) 7.054 5.669 ( -0.000 0.000 -0.655) 0.655 5.669 ( -0.000 0.000 -0.655) 0.655 6.201 ( -0.000 0.000 -6.759) 6.759 6.329 ( -0.000 0.000 -0.933) 0.933 6.329 ( -0.000 0.000 -0.933) 0.933 6.463 ( 0.000 -0.000 3.587) 3.587 6.530 ( -0.000 0.000 -2.920) 2.920 7.366 ( -0.000 0.000 -8.585) 8.585 ======================= Grid point 11 (7/29) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.744 ( -8.483 8.483 14.969) 19.183 0.796 ( -11.147 11.147 15.095) 21.826 1.357 ( -6.571 6.571 24.808) 26.492 1.959 ( -2.033 2.033 -6.017) 6.668 2.011 ( -5.813 5.813 -5.018) 9.631 2.272 ( -0.295 0.295 8.976) 8.985 2.293 ( -0.404 0.404 6.018) 6.045 2.427 ( -4.420 4.420 17.592) 18.670 2.689 ( -0.334 0.334 22.820) 22.825 3.150 ( 4.033 -4.033 -13.524) 14.678 3.204 ( 1.503 -1.503 -11.032) 11.234 3.343 ( -1.872 1.872 -8.715) 9.108 3.407 ( 4.691 -4.691 -0.662) 6.666 3.476 ( 8.419 -8.419 1.169) 11.964 3.569 ( 1.282 -1.282 1.921) 2.641 3.628 ( -4.049 4.049 -2.252) 6.154 3.688 ( -5.738 5.738 -0.503) 8.131 3.731 ( -5.104 5.104 2.384) 7.602 4.001 ( -2.571 2.571 -0.928) 3.752 4.056 ( -3.187 3.187 -0.048) 4.508 4.233 ( -5.640 5.640 1.663) 8.148 4.287 ( 3.310 -3.310 15.144) 15.852 4.358 ( 2.135 -2.135 18.772) 19.013 4.366 ( -3.505 3.505 11.294) 12.334 4.583 ( -0.570 0.570 15.236) 15.258 4.703 ( 8.670 -8.670 -12.635) 17.606 4.824 ( -0.686 0.686 -11.072) 11.115 5.086 ( 5.806 -5.806 2.719) 8.649 5.116 ( 1.811 -1.811 -4.328) 5.029 5.149 ( 2.063 -2.063 1.197) 3.154 5.224 ( -0.312 0.312 -2.806) 2.841 5.296 ( 0.492 -0.492 -5.667) 5.710 5.311 ( 1.169 -1.169 -1.382) 2.155 5.386 ( -4.190 4.190 -1.648) 6.150 5.475 ( 0.702 -0.702 -6.398) 6.475 5.504 ( -0.047 0.047 3.563) 3.564 5.523 ( -1.028 1.028 1.943) 2.427 5.630 ( 2.346 -2.346 -0.999) 3.464 5.646 ( 0.921 -0.921 -1.125) 1.721 6.127 ( -0.070 0.070 -6.814) 6.815 6.228 ( 5.050 -5.050 -3.599) 7.997 6.281 ( 2.752 -2.752 -2.175) 4.459 6.456 ( 2.929 -2.929 -1.768) 4.503 6.599 ( -7.089 7.089 0.659) 10.047 7.281 ( -1.950 1.950 -11.649) 11.971 ======================= Grid point 12 (8/29) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.087 ( -8.403 8.403 10.674) 15.974 1.173 ( -7.495 7.495 12.720) 16.557 1.707 ( -7.343 7.343 8.641) 13.510 1.958 ( -4.881 4.881 -7.223) 9.991 2.113 ( -7.265 7.265 -4.426) 11.187 2.364 ( 0.259 -0.259 5.489) 5.501 2.385 ( -1.499 1.499 3.722) 4.283 2.744 ( -3.645 3.645 19.967) 20.622 2.840 ( 8.260 -8.260 13.358) 17.745 2.990 ( -2.615 2.615 -4.727) 6.002 3.057 ( 0.613 -0.613 -8.814) 8.856 3.317 ( -2.915 2.915 -6.131) 7.389 3.327 ( 6.500 -6.500 3.067) 9.690 3.379 ( -1.355 1.355 5.728) 6.040 3.574 ( -0.182 0.182 0.965) 0.998 3.704 ( -5.290 5.290 -3.709) 8.351 3.803 ( -5.477 5.477 -3.208) 8.383 3.854 ( -2.169 2.169 1.458) 3.397 4.006 ( 0.945 -0.945 -0.223) 1.355 4.122 ( -3.342 3.342 -1.759) 5.044 4.289 ( 9.647 -9.647 -9.851) 16.827 4.334 ( 7.531 -7.531 13.297) 17.036 4.412 ( -8.396 8.396 0.177) 11.875 4.468 ( 7.997 -7.997 11.380) 16.044 4.549 ( -2.145 2.145 9.236) 9.721 4.765 ( -0.115 0.115 14.373) 14.374 4.784 ( -5.064 5.064 -5.503) 9.031 4.970 ( 5.789 -5.789 -2.037) 8.436 5.061 ( 0.881 -0.881 4.649) 4.813 5.095 ( 4.429 -4.429 1.828) 6.524 5.185 ( 0.681 -0.681 -6.301) 6.374 5.215 ( 1.057 -1.057 -5.213) 5.424 5.264 ( 1.440 -1.440 -1.462) 2.506 5.350 ( -0.733 0.733 -7.454) 7.526 5.490 ( 3.484 -3.484 -1.511) 5.153 5.511 ( -2.688 2.688 -1.100) 3.957 5.573 ( -2.684 2.684 3.091) 4.895 5.603 ( -0.598 0.598 2.525) 2.663 5.645 ( -0.830 0.830 3.211) 3.419 6.043 ( 0.784 -0.784 -6.923) 7.012 6.073 ( 4.224 -4.224 -4.281) 7.350 6.164 ( 4.551 -4.551 -3.468) 7.311 6.349 ( 3.922 -3.922 -2.301) 6.004 6.778 ( -8.125 8.125 0.016) 11.490 7.180 ( -1.065 1.065 -12.480) 12.571 ======================= Grid point 13 (9/29) ======================= q-point: ( 0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.313 ( -2.893 2.893 5.214) 6.628 1.368 ( 0.673 -0.673 6.737) 6.804 1.869 ( -4.078 4.078 -2.650) 6.347 2.032 ( -8.955 8.955 -6.983) 14.462 2.162 ( -2.367 2.367 -9.773) 10.330 2.376 ( 3.134 -3.134 1.996) 4.861 2.440 ( -1.128 1.128 9.351) 9.486 2.697 ( 11.272 -11.272 7.999) 17.835 2.977 ( -1.610 1.610 -8.344) 8.649 2.991 ( -10.001 10.001 -1.411) 14.214 3.185 ( -2.006 2.006 15.479) 15.737 3.238 ( 4.031 -4.031 1.881) 6.003 3.308 ( -1.400 1.400 -6.369) 6.669 3.494 ( 0.326 -0.326 3.400) 3.431 3.576 ( -0.446 0.446 -7.561) 7.587 3.694 ( 6.019 -6.019 4.389) 9.577 3.829 ( -2.628 2.628 -6.089) 7.134 3.832 ( -4.022 4.022 -3.353) 6.603 4.029 ( -0.596 0.596 6.842) 6.894 4.153 ( -1.415 1.415 0.309) 2.025 4.180 ( -2.939 2.939 0.899) 4.253 4.225 ( 11.867 -11.867 7.408) 18.345 4.370 ( 8.599 -8.599 6.185) 13.644 4.594 ( -7.200 7.200 0.377) 10.189 4.659 ( -0.622 0.622 4.405) 4.492 4.798 ( 5.711 -5.711 -4.699) 9.345 4.894 ( -5.198 5.198 -1.334) 7.472 4.917 ( 0.151 -0.151 10.465) 10.467 5.001 ( 3.640 -3.640 1.203) 5.286 5.042 ( 1.854 -1.854 -8.535) 8.928 5.155 ( 0.561 -0.561 -0.950) 1.237 5.170 ( -1.353 1.353 9.416) 9.609 5.208 ( 3.050 -3.050 -0.512) 4.344 5.334 ( -1.651 1.651 -1.564) 2.810 5.379 ( 2.679 -2.679 -3.272) 5.006 5.490 ( -1.001 1.001 -4.146) 4.381 5.660 ( -1.455 1.455 0.955) 2.268 5.704 ( -0.063 0.063 2.436) 2.437 5.724 ( -2.383 2.383 4.917) 5.961 5.945 ( 2.159 -2.159 -4.440) 5.388 5.981 ( -0.815 0.815 -0.370) 1.210 6.026 ( 3.423 -3.423 -3.176) 5.789 6.267 ( 1.460 -1.460 0.061) 2.065 6.952 ( -7.644 7.644 -1.066) 10.863 7.052 ( -0.085 0.085 -12.314) 12.315 ======================= Grid point 14 (10/29) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.279 ( 8.328 -8.328 -3.586) 12.312 1.314 ( 5.069 -5.069 -0.274) 7.174 1.838 ( 2.007 -2.007 -6.575) 7.162 2.076 ( 0.615 -0.615 -5.725) 5.790 2.161 ( -7.815 7.815 -8.103) 13.704 2.283 ( 5.226 -5.226 1.638) 7.569 2.587 ( 6.307 -6.307 7.199) 11.462 2.622 ( -1.493 1.493 9.065) 9.308 2.931 ( -3.122 3.122 -9.660) 10.621 2.996 ( 14.247 -14.247 -2.619) 20.318 3.156 ( -6.152 6.152 -0.928) 8.749 3.199 ( 1.833 -1.833 3.999) 4.766 3.322 ( 1.713 -1.713 -3.282) 4.079 3.437 ( 2.553 -2.553 -1.797) 4.033 3.504 ( -4.119 4.119 -9.225) 10.910 3.789 ( -0.331 0.331 -7.967) 7.980 3.812 ( -2.427 2.427 9.315) 9.928 3.905 ( 0.316 -0.316 1.511) 1.576 4.077 ( 3.154 -3.154 7.534) 8.755 4.159 ( -0.013 0.013 10.929) 10.929 4.217 ( -2.338 2.338 1.677) 3.708 4.254 ( 5.761 -5.761 3.979) 9.067 4.270 ( -2.281 2.281 3.417) 4.700 4.605 ( 5.743 -5.743 0.638) 8.146 4.620 ( 4.561 -4.561 -5.907) 8.746 4.776 ( -5.575 5.575 -0.244) 7.888 4.828 ( 4.329 -4.329 -0.576) 6.149 4.843 ( 0.827 -0.827 -11.727) 11.785 5.078 ( 0.622 -0.622 10.942) 10.977 5.095 ( -3.682 3.682 1.488) 5.416 5.115 ( 2.233 -2.233 0.814) 3.261 5.183 ( -1.466 1.466 2.425) 3.190 5.286 ( 1.192 -1.192 8.581) 8.745 5.334 ( -2.151 2.151 -3.323) 4.505 5.387 ( -3.915 3.915 0.668) 5.577 5.498 ( -3.041 3.041 -2.692) 5.074 5.638 ( 2.278 -2.278 -3.100) 4.471 5.645 ( 4.004 -4.004 -4.602) 7.297 5.702 ( 3.156 -3.156 -0.458) 4.487 5.970 ( -4.523 4.523 1.604) 6.595 5.998 ( -2.766 2.766 -0.139) 3.914 6.071 ( -2.657 2.657 4.314) 5.721 6.307 ( -1.499 1.499 6.903) 7.221 6.890 ( 1.654 -1.654 -11.648) 11.881 7.114 ( -7.447 7.447 -1.880) 10.699 ======================= Grid point 15 (11/29) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.971 ( 12.063 -12.063 -8.095) 18.883 1.104 ( 11.754 -11.754 -2.167) 16.763 1.613 ( 12.421 -12.421 -5.787) 18.494 2.026 ( 0.259 -0.259 -1.789) 1.826 2.144 ( 3.411 -3.411 0.979) 4.922 2.228 ( -1.383 1.383 -6.569) 6.854 2.455 ( 11.599 -11.599 -5.946) 17.448 2.509 ( 6.303 -6.303 0.849) 8.954 2.827 ( 12.045 -12.045 8.029) 18.832 2.973 ( -8.721 8.721 -3.413) 12.797 3.249 ( -1.557 1.557 3.996) 4.562 3.266 ( -2.411 2.411 3.883) 5.168 3.279 ( -5.115 5.115 0.097) 7.235 3.409 ( -0.202 0.202 2.154) 2.173 3.498 ( -3.736 3.736 -7.972) 9.563 3.686 ( 1.080 -1.080 -7.795) 7.943 3.802 ( 4.489 -4.489 -2.173) 6.709 3.836 ( 3.001 -3.001 -2.038) 4.707 4.134 ( 2.532 -2.532 2.982) 4.659 4.206 ( 4.274 -4.274 4.109) 7.309 4.216 ( 3.461 -3.461 6.454) 8.100 4.298 ( 2.692 -2.692 -0.025) 3.807 4.394 ( -5.399 5.399 -1.564) 7.794 4.432 ( 8.545 -8.545 -1.177) 12.141 4.505 ( -1.745 1.745 4.982) 5.559 4.664 ( 7.876 -7.876 0.590) 11.154 4.764 ( -5.504 5.504 -8.541) 11.556 4.925 ( -5.181 5.181 -0.738) 7.364 5.083 ( 0.482 -0.482 6.410) 6.446 5.157 ( 1.498 -1.498 6.838) 7.159 5.193 ( -2.403 2.403 -2.616) 4.289 5.259 ( -3.386 3.386 1.331) 4.970 5.330 ( 1.194 -1.194 5.687) 5.932 5.408 ( -6.148 6.148 -1.043) 8.757 5.470 ( 0.522 -0.522 -4.732) 4.789 5.484 ( -0.812 0.812 -2.016) 2.320 5.541 ( 2.771 -2.771 -2.352) 4.570 5.579 ( -2.388 2.388 1.152) 3.568 5.645 ( 1.957 -1.957 0.959) 2.928 6.100 ( -5.341 5.341 0.284) 7.559 6.108 ( -4.579 4.579 3.021) 7.146 6.157 ( -3.688 3.688 -0.256) 5.222 6.445 ( -0.645 0.645 10.958) 10.996 6.714 ( 2.644 -2.644 -10.863) 11.489 7.249 ( -6.283 6.283 -1.544) 9.019 ======================= Grid point 16 (12/29) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.618 ( 13.733 -13.733 0.000) 19.421 0.775 ( 15.776 -15.776 0.000) 22.311 1.176 ( 22.298 -22.298 0.000) 31.535 2.013 ( 0.093 -0.093 0.000) 0.132 2.076 ( 2.993 -2.993 0.000) 4.233 2.200 ( 7.713 -7.713 0.000) 10.908 2.204 ( -0.411 0.411 -0.000) 0.581 2.358 ( 6.305 -6.305 0.000) 8.917 2.545 ( 14.029 -14.029 0.000) 19.840 3.198 ( -11.549 11.549 -0.000) 16.333 3.330 ( -3.667 3.667 -0.000) 5.186 3.370 ( -4.304 4.304 -0.000) 6.087 3.455 ( -4.703 4.703 -0.000) 6.651 3.473 ( -2.556 2.556 -0.000) 3.615 3.514 ( -3.555 3.555 -0.000) 5.027 3.601 ( 1.209 -1.209 0.000) 1.710 3.683 ( 3.172 -3.172 0.000) 4.486 3.743 ( 3.918 -3.918 0.000) 5.541 4.064 ( 3.884 -3.884 0.000) 5.492 4.126 ( 4.824 -4.824 0.000) 6.822 4.164 ( 6.067 -6.067 0.000) 8.581 4.174 ( 4.903 -4.903 0.000) 6.934 4.227 ( 8.692 -8.692 0.000) 12.292 4.299 ( 4.414 -4.414 0.000) 6.242 4.474 ( 9.201 -9.201 0.000) 13.012 4.781 ( -11.375 11.375 -0.000) 16.087 4.900 ( -9.344 9.344 -0.000) 13.215 5.003 ( -2.192 2.192 -0.000) 3.100 5.165 ( 0.912 -0.912 0.000) 1.289 5.191 ( -2.242 2.242 -0.000) 3.171 5.196 ( -2.977 2.977 -0.000) 4.210 5.337 ( -2.772 2.772 -0.000) 3.920 5.363 ( 1.024 -1.024 0.000) 1.448 5.371 ( 1.061 -1.061 0.000) 1.501 5.473 ( 2.257 -2.257 0.000) 3.191 5.483 ( 1.728 -1.728 0.000) 2.443 5.542 ( -5.588 5.588 -0.000) 7.902 5.638 ( -0.575 0.575 -0.000) 0.814 5.646 ( -1.860 1.860 -0.000) 2.630 6.197 ( -2.589 2.589 -0.000) 3.662 6.218 ( -4.796 4.796 -0.000) 6.782 6.263 ( -4.747 4.747 -0.000) 6.714 6.538 ( 3.673 -3.673 0.000) 5.195 6.549 ( 0.464 -0.464 0.000) 0.656 7.361 ( -4.478 4.478 -0.000) 6.333 ======================= Grid point 19 (13/29) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.835 ( 0.000 -0.000 16.881) 16.881 0.835 ( 0.000 -0.000 16.881) 16.881 1.548 ( 0.000 -0.000 18.600) 18.600 1.851 ( -0.000 0.000 -8.445) 8.445 1.851 ( -0.000 0.000 -8.445) 8.445 2.377 ( 0.000 -0.000 8.514) 8.514 2.377 ( 0.000 -0.000 8.514) 8.514 2.655 ( 0.000 -0.000 29.791) 29.791 2.961 ( 0.000 -0.000 25.303) 25.303 3.086 ( -0.000 0.000 -12.027) 12.027 3.086 ( -0.000 0.000 -12.027) 12.027 3.144 ( -0.000 0.000 -13.535) 13.535 3.500 ( -0.000 0.000 -0.007) 0.007 3.554 ( -0.000 0.000 -2.744) 2.744 3.554 ( -0.000 0.000 -2.744) 2.744 3.604 ( 0.000 -0.000 0.046) 0.046 3.604 ( 0.000 -0.000 0.046) 0.046 3.729 ( 0.000 -0.000 7.244) 7.244 3.965 ( 0.000 -0.000 0.921) 0.921 4.003 ( 0.000 -0.000 0.343) 0.343 4.173 ( -0.000 0.000 -0.155) 0.155 4.497 ( 0.000 -0.000 15.438) 15.438 4.497 ( 0.000 -0.000 15.438) 15.438 4.644 ( 0.000 -0.000 24.338) 24.338 4.682 ( -0.000 0.000 -11.756) 11.756 4.682 ( -0.000 0.000 -11.756) 11.756 4.766 ( 0.000 -0.000 16.406) 16.406 5.014 ( -0.000 0.000 -7.347) 7.347 5.192 ( 0.000 -0.000 2.410) 2.410 5.192 ( 0.000 -0.000 2.410) 2.410 5.214 ( -0.000 0.000 -6.640) 6.640 5.216 ( -0.000 0.000 -8.634) 8.634 5.304 ( -0.000 0.000 -2.167) 2.167 5.304 ( -0.000 0.000 -2.167) 2.167 5.410 ( -0.000 0.000 -3.759) 3.759 5.553 ( 0.000 -0.000 4.046) 4.046 5.553 ( 0.000 -0.000 4.046) 4.046 5.637 ( -0.000 0.000 -1.968) 1.968 5.637 ( -0.000 0.000 -1.968) 1.968 6.048 ( -0.000 0.000 -6.842) 6.842 6.278 ( -0.000 0.000 -3.917) 3.917 6.278 ( -0.000 0.000 -3.917) 3.917 6.422 ( -0.000 0.000 -6.808) 6.808 6.506 ( 0.000 -0.000 0.039) 0.039 7.088 ( -0.000 0.000 -15.869) 15.869 ======================= Grid point 20 (14/29) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.074 ( -4.859 4.859 13.928) 15.530 1.129 ( -8.653 8.653 14.159) 18.715 1.719 ( -0.936 0.936 8.777) 8.876 1.780 ( -2.594 2.594 -9.205) 9.909 1.838 ( -7.263 7.263 -9.122) 13.737 2.462 ( 1.045 -1.045 8.073) 8.208 2.468 ( 0.585 -0.585 8.226) 8.267 2.854 ( 4.045 -4.045 -8.743) 10.448 2.952 ( 0.097 -0.097 -10.687) 10.688 3.038 ( -2.237 2.237 28.973) 29.145 3.119 ( -5.850 5.850 -9.553) 12.638 3.173 ( 6.417 -6.417 16.064) 18.450 3.414 ( 2.346 -2.346 1.940) 3.844 3.516 ( 4.705 -4.705 2.691) 7.178 3.556 ( -2.462 2.462 -3.098) 4.661 3.604 ( -0.627 0.627 0.895) 1.260 3.645 ( -5.243 5.243 -2.206) 7.735 3.838 ( -2.315 2.315 5.690) 6.565 4.006 ( -1.555 1.555 2.166) 3.086 4.053 ( -2.145 2.145 -0.079) 3.034 4.233 ( -5.929 5.929 -0.616) 8.407 4.403 ( 10.372 -10.372 -10.473) 18.024 4.583 ( -2.877 2.877 -6.180) 7.399 4.629 ( 4.410 -4.410 13.655) 15.012 4.688 ( -1.120 1.120 12.051) 12.154 4.799 ( 7.408 -7.408 12.142) 16.038 4.916 ( -1.662 1.662 7.909) 8.251 5.043 ( -2.825 2.825 4.918) 6.336 5.081 ( 1.838 -1.838 -10.419) 10.739 5.117 ( -0.573 0.573 -9.735) 9.768 5.142 ( 6.312 -6.312 1.723) 9.091 5.205 ( 1.671 -1.671 3.320) 4.075 5.266 ( 0.874 -0.874 -2.561) 2.843 5.319 ( -0.107 0.107 2.852) 2.856 5.451 ( -4.030 4.030 3.671) 6.779 5.547 ( 2.567 -2.567 -1.907) 4.101 5.564 ( 0.368 -0.368 0.062) 0.524 5.630 ( 0.213 -0.213 3.122) 3.136 5.650 ( -1.316 1.316 2.870) 3.420 5.973 ( -0.056 0.056 -6.908) 6.908 6.124 ( 5.274 -5.274 -5.804) 9.450 6.195 ( 2.548 -2.548 -5.437) 6.523 6.372 ( 0.754 -0.754 -5.677) 5.776 6.572 ( -7.335 7.335 -3.228) 10.864 6.945 ( -3.535 3.535 -17.446) 18.149 ======================= Grid point 21 (15/29) ======================= q-point: ( 0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.314 ( -3.889 3.889 8.982) 10.532 1.445 ( -4.689 4.689 11.358) 13.152 1.768 ( -0.354 0.354 -2.155) 2.213 1.776 ( -6.257 6.257 -8.076) 11.980 1.936 ( -8.741 8.741 -7.973) 14.709 2.496 ( 3.094 -3.094 5.802) 7.267 2.513 ( 0.514 -0.514 5.055) 5.107 2.780 ( -4.309 4.309 -4.119) 7.355 2.849 ( -0.689 0.689 -9.359) 9.409 3.039 ( 12.067 -12.067 5.810) 18.028 3.153 ( -5.615 5.615 -6.962) 10.561 3.351 ( 4.225 -4.225 1.515) 6.164 3.376 ( -0.224 0.224 20.601) 20.604 3.535 ( 0.786 -0.786 -0.103) 1.116 3.549 ( 0.664 -0.664 -1.446) 1.724 3.710 ( -5.016 5.016 4.334) 8.313 3.720 ( -2.834 2.834 -0.634) 4.058 3.876 ( 5.554 -5.554 1.567) 8.009 4.086 ( -1.587 1.587 7.514) 7.842 4.110 ( -3.559 3.559 1.121) 5.156 4.120 ( 2.304 -2.304 -3.104) 4.500 4.395 ( -8.631 8.631 -0.925) 12.241 4.584 ( 8.988 -8.988 5.054) 13.679 4.638 ( 11.174 -11.174 1.104) 15.841 4.654 ( -6.323 6.323 -1.349) 9.043 4.821 ( -0.205 0.205 7.602) 7.607 4.914 ( 2.379 -2.379 -10.123) 10.667 4.964 ( 9.313 -9.313 -0.465) 13.178 5.030 ( -0.342 0.342 -7.600) 7.615 5.057 ( -1.941 1.941 8.377) 8.815 5.176 ( -2.522 2.522 5.548) 6.596 5.194 ( 2.676 -2.676 4.153) 5.619 5.222 ( 0.470 -0.470 -1.975) 2.084 5.339 ( 0.149 -0.149 3.025) 3.033 5.432 ( 4.248 -4.248 -3.695) 7.053 5.489 ( 2.412 -2.412 2.677) 4.337 5.665 ( 0.289 -0.289 2.965) 2.993 5.697 ( -3.240 3.240 4.078) 6.134 5.738 ( -2.458 2.458 6.525) 7.394 5.904 ( 0.094 -0.094 -6.035) 6.037 5.984 ( 1.245 -1.245 -1.467) 2.291 6.059 ( 3.551 -3.551 -5.366) 7.349 6.289 ( 1.012 -1.012 -2.572) 2.943 6.721 ( -9.662 9.662 -5.238) 14.634 6.839 ( -3.551 3.551 -15.926) 16.699 ======================= Grid point 22 (16/29) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.402 ( 1.748 -1.748 2.289) 3.369 1.471 ( 9.134 -9.134 1.799) 13.042 1.770 ( -3.126 3.126 -2.899) 5.286 1.891 ( -9.472 9.472 -4.080) 14.003 2.001 ( -3.143 3.143 -4.006) 5.984 2.451 ( 6.059 -6.059 3.928) 9.426 2.661 ( -5.415 5.415 9.412) 12.134 2.759 ( 0.062 -0.062 -6.517) 6.518 2.855 ( 8.264 -8.264 2.551) 11.962 2.863 ( -7.702 7.702 -8.317) 13.705 3.202 ( -2.527 2.527 -1.037) 3.722 3.303 ( 3.174 -3.174 4.585) 6.416 3.403 ( 7.157 -7.157 -4.644) 11.136 3.448 ( 1.948 -1.948 -5.413) 6.074 3.450 ( 8.300 -8.300 4.315) 12.505 3.721 ( -5.207 5.207 -2.321) 7.721 3.728 ( 0.407 -0.407 -2.618) 2.681 4.025 ( -2.657 2.657 17.219) 17.624 4.167 ( -3.611 3.611 1.681) 5.377 4.207 ( -4.587 4.587 0.789) 6.534 4.254 ( -2.114 2.114 9.085) 9.564 4.358 ( 14.316 -14.316 3.097) 20.481 4.407 ( 5.528 -5.528 -5.764) 9.713 4.584 ( -8.752 8.752 -0.434) 12.385 4.726 ( 8.727 -8.727 -1.837) 12.478 4.727 ( 1.611 -1.611 0.564) 2.346 4.753 ( 3.598 -3.598 -8.464) 9.876 4.897 ( -0.723 0.723 1.400) 1.734 4.969 ( -2.732 2.732 -3.092) 4.948 5.181 ( -0.996 0.996 6.678) 6.825 5.191 ( 1.351 -1.351 0.985) 2.150 5.203 ( 1.113 -1.113 2.045) 2.581 5.284 ( -4.998 4.998 -0.087) 7.069 5.305 ( 2.667 -2.667 -2.762) 4.675 5.407 ( -2.180 2.180 3.548) 4.701 5.462 ( 3.905 -3.905 5.470) 7.773 5.657 ( 1.958 -1.958 -0.737) 2.865 5.680 ( 4.145 -4.145 -5.222) 7.851 5.752 ( 2.462 -2.462 -1.402) 3.753 5.875 ( -4.162 4.162 -0.646) 5.922 5.962 ( 0.502 -0.502 -1.847) 1.979 6.070 ( -1.588 1.588 4.022) 4.607 6.346 ( -3.637 3.637 8.735) 10.137 6.723 ( -2.619 2.619 -15.277) 15.719 6.898 ( -8.935 8.935 -2.425) 12.866 ======================= Grid point 23 (17/29) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.214 ( 12.613 -12.613 0.000) 17.837 1.310 ( 7.133 -7.133 0.000) 10.088 1.761 ( 3.407 -3.407 0.000) 4.818 2.015 ( -0.455 0.455 -0.000) 0.644 2.061 ( -7.134 7.134 -0.000) 10.088 2.310 ( 7.445 -7.445 0.000) 10.529 2.684 ( 7.761 -7.761 0.000) 10.975 2.689 ( 9.482 -9.482 0.000) 13.409 2.786 ( -5.149 5.149 -0.000) 7.282 3.034 ( -11.681 11.681 -0.000) 16.519 3.138 ( 9.481 -9.481 0.000) 13.408 3.278 ( 1.799 -1.799 0.000) 2.544 3.312 ( -4.831 4.831 -0.000) 6.832 3.333 ( 3.361 -3.361 0.000) 4.754 3.402 ( -0.585 0.585 -0.000) 0.827 3.677 ( 1.840 -1.840 0.000) 2.602 3.828 ( -3.134 3.134 -0.000) 4.431 4.003 ( 11.482 -11.482 0.000) 16.238 4.191 ( 1.385 -1.385 0.000) 1.959 4.284 ( -1.898 1.898 -0.000) 2.684 4.293 ( -1.838 1.838 -0.000) 2.599 4.322 ( 0.798 -0.798 0.000) 1.129 4.325 ( -0.097 0.097 -0.000) 0.137 4.584 ( 0.440 -0.440 0.000) 0.622 4.599 ( 4.254 -4.254 0.000) 6.016 4.615 ( 7.282 -7.282 0.000) 10.298 4.773 ( -7.663 7.663 -0.000) 10.837 4.817 ( 5.356 -5.356 0.000) 7.575 5.110 ( -5.409 5.409 -0.000) 7.649 5.159 ( 1.758 -1.758 0.000) 2.487 5.185 ( -1.082 1.082 -0.000) 1.530 5.229 ( 0.647 -0.647 0.000) 0.915 5.296 ( -2.389 2.389 -0.000) 3.379 5.394 ( -4.329 4.329 -0.000) 6.122 5.427 ( 1.495 -1.495 0.000) 2.114 5.499 ( 5.110 -5.110 0.000) 7.227 5.510 ( -2.799 2.799 -0.000) 3.959 5.588 ( 2.829 -2.829 0.000) 4.001 5.698 ( 2.199 -2.199 0.000) 3.110 5.991 ( -5.915 5.915 -0.000) 8.365 5.996 ( -3.685 3.685 -0.000) 5.212 6.112 ( -1.206 1.206 -0.000) 1.706 6.524 ( -2.708 2.708 -0.000) 3.830 6.630 ( 0.016 -0.016 0.000) 0.023 7.076 ( -8.046 8.046 -0.000) 11.378 ======================= Grid point 28 (18/29) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.176 ( 0.000 -0.000 13.389) 13.389 1.176 ( 0.000 -0.000 13.389) 13.389 1.645 ( -0.000 0.000 -9.491) 9.491 1.645 ( -0.000 0.000 -9.491) 9.491 1.807 ( 0.000 -0.000 6.358) 6.358 2.566 ( 0.000 -0.000 7.507) 7.507 2.566 ( 0.000 -0.000 7.507) 7.507 2.837 ( -0.000 0.000 -9.405) 9.405 2.837 ( -0.000 0.000 -9.405) 9.405 2.886 ( -0.000 0.000 -8.811) 8.811 3.389 ( 0.000 -0.000 32.941) 32.941 3.455 ( 0.000 -0.000 16.080) 16.080 3.484 ( -0.000 0.000 -2.984) 2.984 3.484 ( -0.000 0.000 -2.984) 2.984 3.500 ( -0.000 0.000 -0.008) 0.008 3.605 ( -0.000 0.000 -0.039) 0.039 3.605 ( -0.000 0.000 -0.039) 0.039 3.877 ( 0.000 -0.000 5.530) 5.530 3.998 ( 0.000 -0.000 0.561) 0.561 4.047 ( 0.000 -0.000 5.921) 5.921 4.170 ( -0.000 0.000 -0.107) 0.107 4.449 ( -0.000 0.000 -7.490) 7.490 4.449 ( -0.000 0.000 -7.490) 7.490 4.790 ( -0.000 0.000 -19.549) 19.549 4.808 ( -0.000 0.000 -5.679) 5.679 4.833 ( 0.000 -0.000 12.795) 12.795 4.833 ( 0.000 -0.000 12.795) 12.795 4.983 ( -0.000 0.000 -11.461) 11.461 5.183 ( 0.000 -0.000 15.114) 15.114 5.233 ( -0.000 0.000 -2.544) 2.544 5.233 ( -0.000 0.000 -2.544) 2.544 5.279 ( 0.000 -0.000 3.849) 3.849 5.279 ( 0.000 -0.000 3.849) 3.849 5.300 ( 0.000 -0.000 22.801) 22.801 5.494 ( 0.000 -0.000 10.171) 10.171 5.537 ( -0.000 0.000 -4.670) 4.670 5.537 ( -0.000 0.000 -4.670) 4.670 5.684 ( 0.000 -0.000 5.284) 5.284 5.684 ( 0.000 -0.000 5.284) 5.284 5.891 ( -0.000 0.000 -7.240) 7.240 6.156 ( -0.000 0.000 -6.533) 6.533 6.156 ( -0.000 0.000 -6.533) 6.533 6.235 ( -0.000 0.000 -9.207) 9.207 6.427 ( -0.000 0.000 -10.171) 10.171 6.715 ( -0.000 0.000 -13.636) 13.636 ======================= Grid point 29 (19/29) ======================= q-point: ( 0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.348 ( -2.577 2.577 10.231) 10.860 1.408 ( -7.233 7.233 10.283) 14.504 1.575 ( -3.313 3.313 -8.668) 9.853 1.636 ( -8.185 8.185 -8.234) 14.206 1.823 ( 3.119 -3.119 1.490) 4.656 2.588 ( 3.589 -3.589 1.085) 5.190 2.619 ( 1.747 -1.747 5.648) 6.165 2.707 ( -0.258 0.258 -1.463) 1.508 2.748 ( -0.008 0.008 -6.985) 6.985 2.938 ( -7.066 7.066 -4.846) 11.106 3.350 ( 10.210 -10.210 3.576) 14.875 3.447 ( 3.408 -3.408 -0.736) 4.876 3.484 ( -2.414 2.414 -0.480) 3.448 3.516 ( 0.191 -0.191 -2.054) 2.072 3.570 ( 2.401 -2.401 2.363) 4.137 3.694 ( -2.473 2.473 3.483) 4.936 3.766 ( -2.731 2.731 19.043) 19.430 3.959 ( -1.102 1.102 7.966) 8.117 4.042 ( -2.454 2.454 -0.068) 3.471 4.147 ( -1.500 1.500 7.814) 8.097 4.218 ( -5.371 5.371 -0.530) 7.614 4.235 ( 10.039 -10.039 -3.791) 14.694 4.468 ( -6.562 6.562 -2.592) 9.634 4.542 ( 0.375 -0.375 -21.557) 21.563 4.817 ( -0.668 0.668 -0.600) 1.119 4.873 ( -0.573 0.573 -6.611) 6.661 4.932 ( 1.685 -1.685 4.080) 4.725 4.956 ( -0.201 0.201 5.710) 5.717 5.096 ( 5.399 -5.399 2.223) 7.952 5.197 ( -0.066 0.066 -2.823) 2.824 5.222 ( 7.844 -7.844 5.127) 12.221 5.300 ( 4.797 -4.797 6.369) 9.305 5.311 ( 2.015 -2.015 5.713) 6.384 5.380 ( 2.582 -2.582 -0.629) 3.705 5.453 ( 2.226 -2.226 -5.585) 6.411 5.581 ( -1.917 1.917 6.926) 7.438 5.694 ( -0.955 0.955 7.615) 7.734 5.728 ( 1.114 -1.114 4.069) 4.363 5.761 ( -1.370 1.370 4.973) 5.337 5.841 ( -1.793 1.793 0.806) 2.660 5.994 ( 2.189 -2.189 -2.836) 4.198 6.062 ( 2.060 -2.060 -5.087) 5.862 6.215 ( -2.287 2.287 -8.944) 9.511 6.388 ( -10.231 10.231 -13.659) 19.897 6.639 ( -2.171 2.171 -5.520) 6.317 ======================= Grid point 30 (20/29) ======================= q-point: (-0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.439 ( 0.011 -0.011 0.000) 0.015 1.633 ( -6.796 6.796 -0.000) 9.611 1.659 ( -8.621 8.621 -0.000) 12.192 1.695 ( 8.008 -8.008 0.000) 11.324 1.822 ( -10.448 10.448 -0.000) 14.776 2.570 ( -3.414 3.414 -0.000) 4.829 2.602 ( 4.229 -4.229 0.000) 5.981 2.693 ( -0.439 0.439 -0.000) 0.621 2.737 ( -1.873 1.873 -0.000) 2.649 3.065 ( -6.491 6.491 -0.000) 9.179 3.112 ( 11.731 -11.731 0.000) 16.590 3.415 ( 0.921 -0.921 0.000) 1.303 3.439 ( 3.810 -3.810 0.000) 5.388 3.513 ( 3.848 -3.848 0.000) 5.442 3.573 ( -5.295 5.295 -0.000) 7.488 3.730 ( 0.197 -0.197 0.000) 0.279 3.754 ( 11.854 -11.854 0.000) 16.765 4.092 ( -1.523 1.523 -0.000) 2.154 4.108 ( -4.002 4.002 -0.000) 5.659 4.129 ( -2.487 2.487 -0.000) 3.517 4.255 ( -2.712 2.712 -0.000) 3.835 4.362 ( 1.145 -1.145 0.000) 1.619 4.380 ( -8.815 8.815 -0.000) 12.466 4.633 ( -7.975 7.975 -0.000) 11.278 4.692 ( 11.748 -11.748 0.000) 16.614 4.827 ( 6.377 -6.377 0.000) 9.018 4.861 ( -1.740 1.740 -0.000) 2.461 4.965 ( 1.913 -1.913 0.000) 2.705 4.986 ( 12.815 -12.815 0.000) 18.124 5.153 ( -4.620 4.620 -0.000) 6.534 5.190 ( -0.457 0.457 -0.000) 0.646 5.212 ( 0.858 -0.858 0.000) 1.214 5.306 ( 3.367 -3.367 0.000) 4.762 5.336 ( 2.985 -2.985 0.000) 4.221 5.403 ( -0.555 0.555 -0.000) 0.785 5.600 ( 3.521 -3.521 0.000) 4.979 5.711 ( 2.381 -2.381 0.000) 3.367 5.725 ( 2.318 -2.318 0.000) 3.278 5.778 ( -3.769 3.769 -0.000) 5.331 5.803 ( 3.467 -3.467 0.000) 4.904 5.980 ( 2.227 -2.227 0.000) 3.149 6.080 ( -0.600 0.600 -0.000) 0.848 6.272 ( -8.234 8.234 -0.000) 11.645 6.506 ( -6.832 6.832 -0.000) 9.662 6.700 ( -6.498 6.498 -0.000) 9.189 ======================= Grid point 40 (21/29) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.422 ( -0.000 0.000 -0.000) 0.000 1.422 ( -0.000 0.000 -0.000) 0.000 1.443 ( 0.000 -0.000 0.000) 0.000 1.443 ( 0.000 -0.000 0.000) 0.000 1.874 ( 0.000 -0.000 0.000) 0.000 2.687 ( -0.000 0.000 -0.000) 0.000 2.687 ( -0.000 0.000 -0.000) 0.000 2.694 ( 0.000 -0.000 0.000) 0.000 2.694 ( 0.000 -0.000 0.000) 0.000 2.782 ( 0.000 -0.000 0.000) 0.000 3.445 ( 0.000 -0.000 0.000) 0.000 3.445 ( 0.000 -0.000 0.000) 0.000 3.500 ( 0.000 -0.000 0.000) 0.000 3.604 ( 0.000 -0.000 0.000) 0.000 3.604 ( 0.000 -0.000 0.000) 0.000 3.624 ( 0.000 -0.000 0.000) 0.000 3.848 ( -0.000 0.000 -0.000) 0.000 4.002 ( 0.000 -0.000 0.000) 0.000 4.054 ( -0.000 0.000 -0.000) 0.000 4.169 ( 0.000 -0.000 0.000) 0.000 4.178 ( 0.000 -0.000 0.000) 0.000 4.357 ( 0.000 -0.000 0.000) 0.000 4.363 ( 0.000 -0.000 0.000) 0.000 4.363 ( 0.000 -0.000 0.000) 0.000 4.738 ( 0.000 -0.000 0.000) 0.000 4.807 ( 0.000 -0.000 0.000) 0.000 5.008 ( 0.000 -0.000 0.000) 0.000 5.008 ( 0.000 -0.000 0.000) 0.000 5.173 ( 0.000 -0.000 0.000) 0.000 5.173 ( 0.000 -0.000 0.000) 0.000 5.387 ( -0.000 0.000 -0.000) 0.000 5.387 ( -0.000 0.000 -0.000) 0.000 5.390 ( 0.000 -0.000 0.000) 0.000 5.425 ( 0.000 -0.000 0.000) 0.000 5.425 ( 0.000 -0.000 0.000) 0.000 5.560 ( -0.000 0.000 -0.000) 0.000 5.750 ( 0.000 -0.000 0.000) 0.000 5.770 ( 0.000 -0.000 0.000) 0.000 5.770 ( 0.000 -0.000 0.000) 0.000 5.970 ( 0.000 -0.000 0.000) 0.000 5.993 ( -0.000 0.000 -0.000) 0.000 6.053 ( 0.000 -0.000 0.000) 0.000 6.053 ( 0.000 -0.000 0.000) 0.000 6.098 ( 0.000 -0.000 0.000) 0.000 6.594 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 90 (22/29) ======================= q-point: ( 0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.953 ( 0.000 9.629 15.185) 17.980 1.075 ( 0.000 14.565 12.576) 19.243 1.620 ( 0.000 6.538 13.289) 14.810 1.907 ( -0.000 4.569 -8.588) 9.728 2.012 ( 0.000 13.213 -6.825) 14.872 2.290 ( -0.000 -7.710 6.780) 10.267 2.442 ( 0.000 6.410 9.633) 11.571 2.691 ( 0.000 0.873 25.840) 25.854 2.924 ( -0.000 -7.793 -12.100) 14.393 2.977 ( 0.000 3.650 20.569) 20.890 3.140 ( -0.000 4.381 -10.117) 11.025 3.240 ( -0.000 0.075 -8.317) 8.317 3.342 ( -0.000 -5.859 -4.487) 7.380 3.472 ( -0.000 -8.121 3.939) 9.026 3.514 ( -0.000 -6.272 0.511) 6.293 3.619 ( 0.000 4.105 0.306) 4.116 3.737 ( 0.000 8.716 -3.450) 9.374 3.790 ( 0.000 5.326 6.225) 8.192 4.041 ( 0.000 6.469 -1.621) 6.669 4.150 ( 0.000 10.753 -0.231) 10.756 4.257 ( 0.000 5.561 0.161) 5.563 4.425 ( -0.000 -7.993 2.828) 8.478 4.464 ( 0.000 -5.911 14.653) 15.800 4.560 ( 0.000 -1.871 15.452) 15.565 4.564 ( -0.000 -3.032 -0.629) 3.097 4.650 ( -0.000 -4.000 -8.143) 9.072 4.769 ( 0.000 0.107 14.503) 14.504 5.008 ( -0.000 -12.342 0.567) 12.355 5.105 ( -0.000 4.082 -4.131) 5.808 5.161 ( -0.000 -2.416 -2.550) 3.513 5.205 ( 0.000 1.128 2.507) 2.749 5.225 ( -0.000 0.213 -6.554) 6.558 5.317 ( -0.000 -0.720 -7.891) 7.924 5.345 ( 0.000 3.800 -2.554) 4.579 5.426 ( 0.000 1.466 2.157) 2.608 5.517 ( -0.000 -3.760 0.619) 3.811 5.553 ( 0.000 0.035 2.922) 2.923 5.599 ( -0.000 -3.089 -1.182) 3.308 5.647 ( 0.000 1.725 1.163) 2.080 6.048 ( -0.000 -0.568 -7.001) 7.024 6.143 ( -0.000 -7.654 -6.021) 9.738 6.185 ( -0.000 -5.393 -1.885) 5.714 6.512 ( -0.000 3.599 -4.142) 5.487 6.580 ( 0.000 4.045 -0.178) 4.049 7.143 ( -0.000 1.764 -14.132) 14.242 ======================= Grid point 91 (23/29) ======================= q-point: ( 0.50 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.244 ( -2.758 9.666 11.375) 15.180 1.337 ( -2.228 6.056 9.983) 11.887 1.766 ( -2.035 2.465 0.757) 3.284 1.878 ( -4.289 5.089 -9.393) 11.512 2.127 ( -0.822 16.497 -6.616) 17.793 2.262 ( -3.556 -12.036 5.439) 13.678 2.602 ( 5.142 8.405 6.696) 11.913 2.769 ( -5.422 -1.662 -7.280) 9.228 2.910 ( 4.546 -10.566 12.100) 16.695 3.042 ( 5.848 5.766 -2.780) 8.671 3.127 ( -2.992 -5.387 3.169) 6.929 3.221 ( -0.262 4.881 5.430) 7.306 3.308 ( -6.196 -0.445 -2.865) 6.841 3.406 ( 2.690 -4.189 4.780) 6.902 3.535 ( -5.188 -4.448 7.318) 10.013 3.697 ( -2.624 3.685 -0.354) 4.538 3.770 ( -2.705 3.442 -5.648) 7.146 3.924 ( 4.308 7.683 2.357) 9.119 4.096 ( 2.154 6.918 2.895) 7.803 4.157 ( 9.608 -1.911 -7.819) 12.534 4.239 ( 3.590 6.071 -0.452) 7.068 4.394 ( -3.514 -0.516 3.932) 5.299 4.465 ( 2.028 -6.626 6.717) 9.651 4.531 ( 2.611 -5.077 2.616) 6.280 4.666 ( -3.318 2.121 3.196) 5.071 4.716 ( -2.758 0.328 9.280) 9.686 4.850 ( 0.616 -13.731 -1.819) 13.865 4.909 ( -1.207 -1.345 10.745) 10.896 5.055 ( -0.042 -2.317 -11.351) 11.585 5.138 ( 0.352 3.153 1.660) 3.581 5.170 ( 3.248 3.811 -2.594) 5.640 5.205 ( 4.523 0.216 0.717) 4.584 5.251 ( -1.293 -2.032 -1.237) 2.707 5.346 ( 3.712 4.972 -0.234) 6.209 5.433 ( 0.828 -6.253 -1.175) 6.417 5.476 ( 1.799 -3.030 -2.571) 4.362 5.610 ( -6.296 3.195 7.338) 10.183 5.631 ( -1.419 0.719 4.249) 4.537 5.695 ( -0.483 2.417 2.186) 3.294 5.966 ( -0.077 -0.736 -5.480) 5.529 5.988 ( 0.807 -5.905 -5.545) 8.140 6.115 ( 2.033 -2.610 -1.694) 3.717 6.389 ( 10.262 0.095 -4.210) 11.093 6.711 ( -12.635 3.766 -2.694) 13.457 7.005 ( -2.500 -0.280 -14.666) 14.880 ======================= Grid point 92 (24/29) ======================= q-point: (-0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.390 ( 3.273 -0.000 3.273) 4.629 1.459 ( 5.303 0.000 5.303) 7.499 1.769 ( -6.462 0.000 -6.462) 9.139 1.892 ( -7.759 -0.000 -7.759) 10.973 2.157 ( -0.172 -0.000 -0.172) 0.243 2.281 ( -1.274 0.000 -1.274) 1.802 2.661 ( 3.178 -0.000 3.178) 4.494 2.785 ( -5.841 -0.000 -5.841) 8.260 2.795 ( 7.351 0.000 7.351) 10.396 3.049 ( -1.832 -0.000 -1.832) 2.591 3.109 ( -2.830 0.000 -2.830) 4.002 3.286 ( -5.225 -0.000 -5.225) 7.389 3.368 ( 3.128 -0.000 3.128) 4.424 3.430 ( 7.104 -0.000 7.104) 10.047 3.656 ( 5.764 -0.000 5.764) 8.151 3.693 ( -5.387 0.000 -5.387) 7.618 3.798 ( -3.095 0.000 -3.095) 4.377 3.801 ( 6.230 -0.000 6.230) 8.811 4.056 ( -4.726 0.000 -4.726) 6.684 4.245 ( 8.303 0.000 8.303) 11.743 4.304 ( 8.126 -0.000 8.126) 11.492 4.356 ( 2.320 0.000 2.320) 3.282 4.363 ( 3.042 -0.000 3.042) 4.303 4.619 ( -2.134 0.000 -2.134) 3.019 4.686 ( -0.867 0.000 -0.867) 1.227 4.735 ( 2.287 0.000 2.287) 3.234 4.852 ( -2.185 0.000 -2.185) 3.090 4.865 ( -5.604 -0.000 -5.604) 7.926 5.052 ( 2.086 0.000 2.086) 2.949 5.073 ( 2.872 0.000 2.872) 4.062 5.172 ( 2.077 0.000 2.077) 2.937 5.240 ( -0.254 0.000 -0.254) 0.359 5.251 ( 0.570 -0.000 0.570) 0.807 5.334 ( 2.222 0.000 2.222) 3.142 5.363 ( 3.146 -0.000 3.146) 4.450 5.426 ( -2.483 -0.000 -2.483) 3.512 5.669 ( 1.027 0.000 1.027) 1.452 5.730 ( 0.871 -0.000 0.871) 1.231 5.763 ( 1.074 0.000 1.074) 1.519 5.883 ( -2.858 -0.000 -2.858) 4.042 5.962 ( -1.629 0.000 -1.629) 2.303 6.046 ( 3.034 -0.000 3.034) 4.291 6.287 ( 1.149 0.000 1.149) 1.625 6.857 ( -10.325 0.000 -10.325) 14.601 6.868 ( -7.182 -0.000 -7.182) 10.157 ======================= Grid point 100 (25/29) ======================= q-point: ( 0.50 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.266 ( 0.000 7.452 12.271) 14.357 1.342 ( 0.000 9.670 10.798) 14.495 1.693 ( -0.000 3.735 -9.535) 10.240 1.781 ( 0.000 -1.752 2.514) 3.064 1.837 ( 0.000 16.832 -7.673) 18.499 2.435 ( -0.000 -10.850 5.099) 11.989 2.636 ( 0.000 6.273 7.527) 9.798 2.686 ( -0.000 -6.122 -8.390) 10.386 2.911 ( -0.000 6.559 -7.668) 10.091 3.043 ( -0.000 5.808 -7.735) 9.673 3.245 ( -0.000 -12.812 10.385) 16.493 3.301 ( -0.000 -11.936 0.717) 11.958 3.401 ( 0.000 2.359 19.691) 19.832 3.501 ( -0.000 -4.716 -2.486) 5.331 3.585 ( 0.000 2.906 7.458) 8.004 3.639 ( 0.000 4.262 -3.821) 5.724 3.679 ( 0.000 5.289 6.736) 8.565 3.901 ( 0.000 1.809 2.838) 3.366 4.087 ( 0.000 6.799 6.553) 9.443 4.139 ( 0.000 8.022 -0.068) 8.023 4.219 ( -0.000 1.512 -2.775) 3.161 4.338 ( -0.000 -2.420 -3.046) 3.890 4.438 ( -0.000 0.423 -5.813) 5.829 4.681 ( -0.000 -9.235 -3.427) 9.850 4.785 ( 0.000 -3.520 10.912) 11.465 4.878 ( 0.000 1.281 1.013) 1.633 4.948 ( 0.000 4.909 -0.051) 4.909 4.950 ( -0.000 -11.275 0.502) 11.287 5.006 ( -0.000 -2.738 -8.059) 8.512 5.079 ( -0.000 -8.523 1.558) 8.665 5.155 ( 0.000 0.224 7.840) 7.843 5.268 ( 0.000 -0.747 2.547) 2.655 5.297 ( 0.000 4.667 1.062) 4.786 5.329 ( -0.000 -6.363 1.744) 6.598 5.499 ( -0.000 -2.688 -4.455) 5.203 5.511 ( 0.000 -2.307 4.707) 5.242 5.600 ( 0.000 5.964 9.516) 11.231 5.683 ( 0.000 -0.053 5.292) 5.292 5.699 ( 0.000 1.811 4.398) 4.756 5.900 ( -0.000 0.645 -5.947) 5.982 5.994 ( -0.000 -7.207 -7.037) 10.073 6.124 ( -0.000 -1.073 -3.096) 3.276 6.375 ( -0.000 5.128 -7.224) 8.859 6.521 ( -0.000 4.982 -6.333) 8.058 6.781 ( -0.000 4.143 -15.742) 16.278 ======================= Grid point 101 (26/29) ======================= q-point: ( 0.62 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.446 ( 2.602 4.892 6.322) 8.406 1.554 ( -5.085 3.746 8.585) 10.657 1.646 ( -2.087 -0.051 -6.639) 6.960 1.740 ( -1.382 -1.297 -5.268) 5.598 1.998 ( 0.825 20.340 -3.621) 20.676 2.382 ( -4.868 -11.518 5.809) 13.788 2.547 ( -5.014 -6.556 -8.629) 11.940 2.777 ( 3.989 9.020 5.953) 11.520 2.903 ( 4.260 10.401 -5.478) 12.504 3.053 ( 3.194 -8.142 2.061) 8.986 3.087 ( -0.337 -1.735 -2.249) 2.860 3.238 ( -6.264 -13.977 0.858) 15.341 3.423 ( 0.874 -2.214 -1.302) 2.712 3.552 ( -1.629 2.918 4.555) 5.650 3.604 ( 2.238 0.829 -3.278) 4.055 3.751 ( 0.323 1.935 1.003) 2.203 3.821 ( 6.581 2.105 11.101) 13.076 3.940 ( -2.339 -1.749 6.819) 7.418 4.029 ( 7.689 -4.337 0.349) 8.835 4.242 ( -0.376 9.803 0.462) 9.821 4.275 ( 0.998 9.798 3.871) 10.582 4.415 ( -5.854 6.553 -0.323) 8.792 4.485 ( 1.387 -4.777 -8.305) 9.681 4.515 ( -7.249 0.817 -0.306) 7.301 4.755 ( 7.802 -4.863 3.046) 9.685 4.780 ( 0.208 -7.190 -3.882) 8.174 4.846 ( 1.434 -14.795 -0.854) 14.888 4.912 ( 4.350 1.399 2.794) 5.357 5.009 ( 0.525 2.500 -3.841) 4.613 5.091 ( -5.871 -1.165 5.524) 8.145 5.182 ( -2.152 -0.427 -1.036) 2.426 5.231 ( 0.472 -3.526 -3.351) 4.888 5.302 ( 3.512 0.765 4.805) 6.001 5.358 ( 2.819 3.464 1.371) 4.672 5.409 ( 3.232 -0.584 -1.365) 3.556 5.514 ( 0.891 -6.848 5.965) 9.125 5.711 ( 1.796 0.688 2.548) 3.192 5.739 ( -0.027 1.160 2.321) 2.595 5.778 ( -1.826 0.635 1.662) 2.549 5.837 ( 2.421 -2.567 -5.532) 6.562 5.927 ( -4.093 -0.801 0.545) 4.206 6.125 ( 5.112 3.719 5.821) 8.594 6.292 ( 2.483 2.126 -3.019) 4.450 6.575 ( -11.654 4.864 -12.061) 17.462 6.700 ( -4.717 2.060 -6.557) 8.336 ======================= Grid point 102 (27/29) ======================= q-point: (-0.25 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.450 ( 6.079 -0.450 0.000) 6.096 1.474 ( 9.624 -10.367 0.000) 14.146 1.742 ( -4.444 2.558 -0.000) 5.128 1.757 ( -10.985 -0.332 -0.000) 10.990 2.139 ( 4.524 14.892 -0.000) 15.564 2.296 ( -4.106 -20.319 0.000) 20.730 2.582 ( -12.847 2.408 -0.000) 13.070 2.827 ( 8.007 -8.514 0.000) 11.688 2.924 ( 2.166 14.864 -0.000) 15.021 2.954 ( 6.732 10.023 -0.000) 12.074 3.140 ( -5.411 -13.682 0.000) 14.714 3.158 ( -6.990 1.001 -0.000) 7.061 3.416 ( 0.117 1.924 -0.000) 1.928 3.505 ( 9.959 -5.317 0.000) 11.289 3.591 ( 20.387 0.102 0.000) 20.388 3.674 ( -7.198 2.184 -0.000) 7.522 3.740 ( 4.160 0.167 0.000) 4.163 3.991 ( -7.143 -5.360 0.000) 8.931 4.202 ( -4.361 2.501 -0.000) 5.027 4.220 ( -3.143 -2.226 0.000) 3.851 4.343 ( 9.623 -14.674 0.000) 17.547 4.390 ( 1.777 14.216 -0.000) 14.327 4.404 ( 3.844 -1.299 0.000) 4.058 4.595 ( -0.086 -6.677 0.000) 6.678 4.682 ( -0.899 6.299 -0.000) 6.363 4.698 ( 4.792 0.251 0.000) 4.798 4.778 ( -0.557 4.833 -0.000) 4.865 4.929 ( -1.944 2.109 -0.000) 2.869 4.963 ( 4.939 0.976 0.000) 5.035 5.161 ( -8.624 -6.584 0.000) 10.850 5.198 ( -0.844 -1.368 0.000) 1.608 5.214 ( -0.901 2.089 -0.000) 2.275 5.259 ( 5.264 -0.692 0.000) 5.310 5.367 ( 4.296 8.223 -0.000) 9.277 5.412 ( -0.675 -1.657 0.000) 1.789 5.480 ( -0.843 -4.229 0.000) 4.313 5.685 ( 4.895 -0.330 0.000) 4.906 5.695 ( 9.436 -1.042 0.000) 9.493 5.735 ( 1.298 -2.530 0.000) 2.843 5.868 ( -5.183 4.430 -0.000) 6.818 5.926 ( -1.978 -1.720 0.000) 2.621 6.115 ( 2.759 0.534 0.000) 2.811 6.405 ( -6.863 2.629 -0.000) 7.349 6.580 ( -4.667 0.110 -0.000) 4.669 6.814 ( -13.665 2.111 -0.000) 13.827 ======================= Grid point 109 (28/29) ======================= q-point: (-0.38 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.482 ( 0.000 5.058 -0.000) 5.058 1.498 ( 0.000 5.203 -0.000) 5.203 1.508 ( 0.000 4.912 0.000) 4.912 1.717 ( 0.000 19.805 0.000) 19.805 1.801 ( -0.000 -4.444 0.000) 4.444 2.489 ( -0.000 -9.589 0.000) 9.589 2.590 ( -0.000 -9.667 0.000) 9.667 2.771 ( 0.000 6.992 -0.000) 6.992 2.774 ( 0.000 7.409 0.000) 7.409 2.948 ( 0.000 7.168 0.000) 7.168 3.330 ( -0.000 -14.295 0.000) 14.295 3.344 ( -0.000 -13.837 0.000) 13.837 3.427 ( -0.000 -1.369 0.000) 1.369 3.503 ( 0.000 4.333 -0.000) 4.333 3.602 ( 0.000 0.666 0.000) 0.666 3.744 ( 0.000 2.872 0.000) 2.872 3.883 ( 0.000 1.710 -0.000) 1.710 4.036 ( 0.000 0.173 -0.000) 0.173 4.144 ( 0.000 7.992 -0.000) 7.992 4.181 ( -0.000 -0.568 0.000) 0.568 4.203 ( 0.000 0.505 0.000) 0.505 4.310 ( 0.000 1.823 0.000) 1.823 4.378 ( 0.000 3.444 -0.000) 3.444 4.397 ( 0.000 4.799 0.000) 4.799 4.846 ( 0.000 3.189 0.000) 3.189 4.877 ( 0.000 4.481 0.000) 4.481 4.881 ( -0.000 -10.934 0.000) 10.934 5.008 ( 0.000 0.053 0.000) 0.053 5.025 ( -0.000 -12.696 0.000) 12.696 5.152 ( -0.000 -1.618 0.000) 1.618 5.231 ( -0.000 -5.266 -0.000) 5.266 5.232 ( -0.000 -12.352 0.000) 12.352 5.366 ( -0.000 -0.775 -0.000) 0.775 5.375 ( -0.000 -1.300 0.000) 1.300 5.410 ( 0.000 0.763 0.000) 0.763 5.627 ( -0.000 -3.612 -0.000) 3.612 5.709 ( 0.000 1.197 -0.000) 1.197 5.755 ( 0.000 0.241 0.000) 0.241 5.769 ( -0.000 -0.040 0.000) 0.040 5.881 ( -0.000 -6.350 0.000) 6.350 5.915 ( -0.000 -1.112 0.000) 1.112 6.143 ( 0.000 10.196 0.000) 10.196 6.268 ( 0.000 9.393 -0.000) 9.393 6.269 ( 0.000 5.818 0.000) 5.818 6.617 ( 0.000 1.590 0.000) 1.590 ======================= Grid point 180 (29/29) ======================= q-point: (-0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.570 ( 0.000 0.000 0.000) 0.000 1.584 ( -0.000 0.000 -0.000) 0.000 1.630 ( -0.000 -7.624 0.000) 7.624 1.630 ( 0.000 7.624 0.000) 7.624 2.241 ( -0.000 -21.311 -0.000) 21.311 2.241 ( 0.000 21.311 0.000) 21.311 2.363 ( 0.000 -0.000 0.000) 0.000 2.971 ( -0.000 0.000 -0.000) 0.000 3.009 ( -0.000 -13.612 -0.000) 13.612 3.009 ( 0.000 13.612 0.000) 13.612 3.036 ( 0.000 0.000 0.000) 0.000 3.044 ( -0.000 -0.000 0.000) 0.000 3.406 ( 0.000 -0.000 0.000) 0.000 3.590 ( -0.000 -2.472 0.000) 2.472 3.590 ( 0.000 2.472 -0.000) 2.472 3.777 ( 0.000 -0.000 0.000) 0.000 3.902 ( -0.000 -0.000 0.000) 0.000 4.038 ( -0.000 0.000 -0.000) 0.000 4.181 ( -0.000 -1.313 -0.000) 1.313 4.181 ( 0.000 1.313 0.000) 1.313 4.221 ( 0.000 -0.000 0.000) 0.000 4.445 ( -0.000 -6.153 -0.000) 6.153 4.445 ( 0.000 6.153 0.000) 6.153 4.592 ( -0.000 -0.000 0.000) 0.000 4.678 ( 0.000 0.000 0.000) 0.000 4.771 ( -0.000 -7.031 0.000) 7.031 4.771 ( 0.000 7.031 0.000) 7.031 4.987 ( -0.000 -0.000 -0.000) 0.000 5.008 ( 0.000 0.000 0.000) 0.000 5.009 ( 0.000 -0.000 0.000) 0.000 5.168 ( -0.000 -1.848 0.000) 1.848 5.168 ( 0.000 1.848 -0.000) 1.848 5.357 ( 0.000 -0.000 0.000) 0.000 5.419 ( 0.000 -0.000 0.000) 0.000 5.467 ( -0.000 -7.870 0.000) 7.870 5.467 ( 0.000 7.870 0.000) 7.870 5.758 ( -0.000 0.000 -0.000) 0.000 5.769 ( -0.000 -0.000 -0.000) 0.000 5.777 ( -0.000 -3.546 0.000) 3.546 5.777 ( 0.000 3.546 0.000) 3.546 5.908 ( 0.000 -0.000 0.000) 0.000 6.303 ( -0.000 -3.044 0.000) 3.044 6.303 ( 0.000 3.044 0.000) 3.044 6.379 ( -0.000 -0.000 -0.000) 0.000 6.640 ( -0.000 -0.000 -0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/23040 10.0 335.489 335.489 335.489 -0.000 0.000 0.000 3/23040 20.0 105.081 105.081 105.081 -0.000 0.000 0.000 3/23040 30.0 41.273 41.273 41.273 -0.000 0.000 0.000 3/23040 40.0 19.885 19.885 19.885 -0.000 0.000 0.000 3/23040 50.0 11.859 11.859 11.859 -0.000 0.000 0.000 3/23040 60.0 8.220 8.220 8.220 -0.000 0.000 0.000 3/23040 70.0 6.271 6.271 6.271 -0.000 0.000 0.000 3/23040 80.0 5.087 5.087 5.087 -0.000 0.000 0.000 3/23040 90.0 4.297 4.297 4.297 -0.000 0.000 0.000 3/23040 100.0 3.733 3.733 3.733 -0.000 0.000 0.000 3/23040 110.0 3.309 3.309 3.309 -0.000 0.000 0.000 3/23040 120.0 2.977 2.977 2.977 -0.000 0.000 0.000 3/23040 130.0 2.710 2.710 2.710 -0.000 0.000 0.000 3/23040 140.0 2.489 2.489 2.489 -0.000 0.000 0.000 3/23040 150.0 2.304 2.304 2.304 -0.000 0.000 0.000 3/23040 160.0 2.146 2.146 2.146 -0.000 0.000 0.000 3/23040 170.0 2.009 2.009 2.009 -0.000 0.000 0.000 3/23040 180.0 1.889 1.889 1.889 -0.000 0.000 0.000 3/23040 190.0 1.783 1.783 1.783 -0.000 0.000 0.000 3/23040 200.0 1.689 1.689 1.689 -0.000 0.000 0.000 3/23040 210.0 1.604 1.604 1.604 -0.000 0.000 0.000 3/23040 220.0 1.528 1.528 1.528 -0.000 0.000 0.000 3/23040 230.0 1.459 1.459 1.459 -0.000 0.000 0.000 3/23040 240.0 1.396 1.396 1.396 -0.000 0.000 0.000 3/23040 250.0 1.338 1.338 1.338 -0.000 0.000 0.000 3/23040 260.0 1.285 1.285 1.285 -0.000 0.000 0.000 3/23040 270.0 1.237 1.237 1.237 -0.000 0.000 0.000 3/23040 280.0 1.191 1.191 1.191 -0.000 0.000 0.000 3/23040 290.0 1.149 1.149 1.149 -0.000 0.000 0.000 3/23040 300.0 1.110 1.110 1.110 -0.000 0.000 0.000 3/23040 310.0 1.074 1.074 1.074 -0.000 0.000 0.000 3/23040 320.0 1.040 1.040 1.040 -0.000 0.000 0.000 3/23040 330.0 1.008 1.008 1.008 -0.000 0.000 0.000 3/23040 340.0 0.978 0.978 0.978 -0.000 0.000 0.000 3/23040 350.0 0.949 0.949 0.949 -0.000 0.000 0.000 3/23040 360.0 0.923 0.923 0.923 -0.000 0.000 0.000 3/23040 370.0 0.898 0.898 0.898 -0.000 0.000 0.000 3/23040 380.0 0.874 0.874 0.874 -0.000 0.000 0.000 3/23040 390.0 0.851 0.851 0.851 -0.000 0.000 0.000 3/23040 400.0 0.830 0.830 0.830 -0.000 0.000 0.000 3/23040 410.0 0.809 0.809 0.809 -0.000 0.000 0.000 3/23040 420.0 0.790 0.790 0.790 -0.000 0.000 0.000 3/23040 430.0 0.771 0.771 0.771 -0.000 0.000 0.000 3/23040 440.0 0.754 0.754 0.754 -0.000 0.000 0.000 3/23040 450.0 0.737 0.737 0.737 -0.000 0.000 0.000 3/23040 460.0 0.721 0.721 0.721 -0.000 0.000 0.000 3/23040 470.0 0.705 0.705 0.705 -0.000 0.000 0.000 3/23040 480.0 0.690 0.690 0.690 -0.000 0.000 0.000 3/23040 490.0 0.676 0.676 0.676 -0.000 0.000 0.000 3/23040 500.0 0.663 0.663 0.663 -0.000 0.000 0.000 3/23040 510.0 0.650 0.650 0.650 -0.000 0.000 0.000 3/23040 520.0 0.637 0.637 0.637 -0.000 0.000 0.000 3/23040 530.0 0.625 0.625 0.625 -0.000 0.000 0.000 3/23040 540.0 0.613 0.613 0.613 -0.000 0.000 0.000 3/23040 550.0 0.602 0.602 0.602 -0.000 0.000 0.000 3/23040 560.0 0.592 0.592 0.592 -0.000 0.000 0.000 3/23040 570.0 0.581 0.581 0.581 -0.000 0.000 0.000 3/23040 580.0 0.571 0.571 0.571 -0.000 0.000 0.000 3/23040 590.0 0.561 0.561 0.561 -0.000 0.000 0.000 3/23040 600.0 0.552 0.552 0.552 -0.000 0.000 0.000 3/23040 610.0 0.543 0.543 0.543 -0.000 0.000 0.000 3/23040 620.0 0.534 0.534 0.534 -0.000 0.000 0.000 3/23040 630.0 0.526 0.526 0.526 -0.000 0.000 0.000 3/23040 640.0 0.517 0.517 0.517 -0.000 0.000 0.000 3/23040 650.0 0.509 0.509 0.509 -0.000 0.000 0.000 3/23040 660.0 0.502 0.502 0.502 -0.000 0.000 0.000 3/23040 670.0 0.494 0.494 0.494 -0.000 0.000 0.000 3/23040 680.0 0.487 0.487 0.487 -0.000 0.000 0.000 3/23040 690.0 0.480 0.480 0.480 -0.000 0.000 0.000 3/23040 700.0 0.473 0.473 0.473 -0.000 0.000 0.000 3/23040 710.0 0.466 0.466 0.466 -0.000 0.000 0.000 3/23040 720.0 0.460 0.460 0.460 -0.000 0.000 0.000 3/23040 730.0 0.454 0.454 0.454 -0.000 0.000 0.000 3/23040 740.0 0.447 0.447 0.447 -0.000 0.000 0.000 3/23040 750.0 0.441 0.441 0.441 -0.000 0.000 0.000 3/23040 760.0 0.436 0.436 0.436 -0.000 0.000 0.000 3/23040 770.0 0.430 0.430 0.430 -0.000 0.000 0.000 3/23040 780.0 0.424 0.424 0.424 -0.000 0.000 0.000 3/23040 790.0 0.419 0.419 0.419 -0.000 0.000 0.000 3/23040 800.0 0.414 0.414 0.414 -0.000 0.000 0.000 3/23040 810.0 0.409 0.409 0.409 -0.000 0.000 0.000 3/23040 820.0 0.404 0.404 0.404 -0.000 0.000 0.000 3/23040 830.0 0.399 0.399 0.399 -0.000 0.000 0.000 3/23040 840.0 0.394 0.394 0.394 -0.000 0.000 0.000 3/23040 850.0 0.390 0.390 0.390 -0.000 0.000 0.000 3/23040 860.0 0.385 0.385 0.385 -0.000 0.000 0.000 3/23040 870.0 0.381 0.381 0.381 -0.000 0.000 0.000 3/23040 880.0 0.376 0.376 0.376 -0.000 0.000 0.000 3/23040 890.0 0.372 0.372 0.372 -0.000 0.000 0.000 3/23040 900.0 0.368 0.368 0.368 -0.000 0.000 0.000 3/23040 910.0 0.364 0.364 0.364 -0.000 0.000 0.000 3/23040 920.0 0.360 0.360 0.360 -0.000 0.000 0.000 3/23040 930.0 0.356 0.356 0.356 -0.000 0.000 0.000 3/23040 940.0 0.352 0.352 0.352 -0.000 0.000 0.000 3/23040 950.0 0.349 0.349 0.349 -0.000 0.000 0.000 3/23040 960.0 0.345 0.345 0.345 -0.000 0.000 0.000 3/23040 970.0 0.341 0.341 0.341 -0.000 0.000 0.000 3/23040 980.0 0.338 0.338 0.338 -0.000 0.000 0.000 3/23040 990.0 0.334 0.334 0.334 -0.000 0.000 0.000 3/23040 1000.0 0.331 0.331 0.331 -0.000 0.000 0.000 3/23040 Thermal conductivity related properties were written into "kappa-m888.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:43:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|