----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 00:00:19]------------------------- 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: Fd-3m (227) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.755116000000000 4.755116000000000 b 4.755116000000000 0.000000000000000 4.755116000000000 c 4.755116000000000 4.755116000000000 0.000000000000000 Atomic positions (fractional): *1 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 2 Sr 0.75000000000000 0.75000000000000 0.75000000000000 87.620 *3 Lu 0.12500000000000 0.12500000000000 0.12500000000000 174.967 4 Lu 0.12500000000000 0.62500000000000 0.12500000000000 174.967 5 Lu 0.62500000000000 0.12500000000000 0.12500000000000 174.967 6 Lu 0.12500000000000 0.12500000000000 0.62500000000000 174.967 *7 O 0.89332461650328 0.89332461650328 0.32002615049016 15.999 8 O 0.35667538349672 0.92997384950984 0.35667538349672 15.999 9 O 0.92997384950984 0.35667538349672 0.35667538349672 15.999 10 O 0.89332461650328 0.89332461650328 0.89332461650328 15.999 11 O 0.35667538349672 0.35667538349672 0.35667538349672 15.999 12 O 0.32002615049016 0.89332461650328 0.89332461650328 15.999 13 O 0.89332461650328 0.32002615049016 0.89332461650328 15.999 14 O 0.35667538349672 0.35667538349672 0.92997384950984 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.510232000000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.510232000000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.510232000000000 Atomic positions (fractional): *1 Sr 0.50000000000000 0.00000000000000 0.00000000000000 87.620 > 1 2 Sr 0.25000000000000 0.25000000000000 0.75000000000000 87.620 > 2 3 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 > 1 4 Sr 0.25000000000000 0.75000000000000 0.25000000000000 87.620 > 2 5 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 1 6 Sr 0.75000000000000 0.25000000000000 0.25000000000000 87.620 > 2 7 Sr 0.00000000000000 0.50000000000000 0.00000000000000 87.620 > 1 8 Sr 0.75000000000000 0.75000000000000 0.75000000000000 87.620 > 2 *9 Lu 0.12500000000000 0.62500000000000 0.62500000000000 174.967 > 3 10 Lu 0.37500000000000 0.62500000000000 0.87500000000000 174.967 > 4 11 Lu 0.12500000000000 0.87500000000000 0.87500000000000 174.967 > 5 12 Lu 0.37500000000000 0.87500000000000 0.62500000000000 174.967 > 6 13 Lu 0.12500000000000 0.12500000000000 0.12500000000000 174.967 > 3 14 Lu 0.37500000000000 0.12500000000000 0.37500000000000 174.967 > 4 15 Lu 0.12500000000000 0.37500000000000 0.37500000000000 174.967 > 5 16 Lu 0.37500000000000 0.37500000000000 0.12500000000000 174.967 > 6 17 Lu 0.62500000000000 0.62500000000000 0.12500000000000 174.967 > 3 18 Lu 0.87500000000000 0.62500000000000 0.37500000000000 174.967 > 4 19 Lu 0.62500000000000 0.87500000000000 0.37500000000000 174.967 > 5 20 Lu 0.87500000000000 0.87500000000000 0.12500000000000 174.967 > 6 21 Lu 0.62500000000000 0.12500000000000 0.62500000000000 174.967 > 3 22 Lu 0.87500000000000 0.12500000000000 0.87500000000000 174.967 > 4 23 Lu 0.62500000000000 0.37500000000000 0.87500000000000 174.967 > 5 24 Lu 0.87500000000000 0.37500000000000 0.62500000000000 174.967 > 6 *25 O 0.10667538349672 0.10667538349672 0.89332461650328 15.999 > 7 26 O 0.14332461650328 0.85667538349672 0.64332461650328 15.999 > 8 27 O 0.85667538349672 0.14332461650328 0.64332461650328 15.999 > 9 28 O 0.39332461650328 0.39332461650328 0.89332461650328 15.999 > 10 29 O 0.35667538349672 0.85667538349672 0.85667538349672 15.999 > 11 30 O 0.39332461650328 0.10667538349672 0.60667538349672 15.999 > 12 31 O 0.10667538349672 0.39332461650328 0.60667538349672 15.999 > 13 32 O 0.64332461650328 0.14332461650328 0.85667538349672 15.999 > 14 33 O 0.10667538349672 0.60667538349672 0.39332461650328 15.999 > 7 34 O 0.14332461650328 0.35667538349672 0.14332461650328 15.999 > 8 35 O 0.85667538349672 0.64332461650328 0.14332461650328 15.999 > 9 36 O 0.39332461650328 0.89332461650328 0.39332461650328 15.999 > 10 37 O 0.35667538349672 0.35667538349672 0.35667538349672 15.999 > 11 38 O 0.39332461650328 0.60667538349672 0.10667538349672 15.999 > 12 39 O 0.10667538349672 0.89332461650328 0.10667538349672 15.999 > 13 40 O 0.64332461650328 0.64332461650328 0.35667538349672 15.999 > 14 41 O 0.60667538349672 0.10667538349672 0.39332461650328 15.999 > 7 42 O 0.64332461650328 0.85667538349672 0.14332461650328 15.999 > 8 43 O 0.35667538349672 0.14332461650328 0.14332461650328 15.999 > 9 44 O 0.89332461650328 0.39332461650328 0.39332461650328 15.999 > 10 45 O 0.85667538349672 0.85667538349672 0.35667538349672 15.999 > 11 46 O 0.89332461650328 0.10667538349672 0.10667538349672 15.999 > 12 47 O 0.60667538349672 0.39332461650328 0.10667538349672 15.999 > 13 48 O 0.14332461650328 0.14332461650328 0.35667538349672 15.999 > 14 49 O 0.60667538349672 0.60667538349672 0.89332461650328 15.999 > 7 50 O 0.64332461650328 0.35667538349672 0.64332461650328 15.999 > 8 51 O 0.35667538349672 0.64332461650328 0.64332461650328 15.999 > 9 52 O 0.89332461650328 0.89332461650328 0.89332461650328 15.999 > 10 53 O 0.85667538349672 0.35667538349672 0.85667538349672 15.999 > 11 54 O 0.89332461650328 0.60667538349672 0.60667538349672 15.999 > 12 55 O 0.60667538349672 0.89332461650328 0.60667538349672 15.999 > 13 56 O 0.14332461650328 0.64332461650328 0.85667538349672 15.999 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.510232000000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.510232000000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.510232000000000 Atomic positions (fractional): *1 Sr 0.50000000000000 0.00000000000000 0.00000000000000 87.620 > 1 2 Sr 0.25000000000000 0.25000000000000 0.75000000000000 87.620 > 2 3 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 > 1 4 Sr 0.25000000000000 0.75000000000000 0.25000000000000 87.620 > 2 5 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 1 6 Sr 0.75000000000000 0.25000000000000 0.25000000000000 87.620 > 2 7 Sr 0.00000000000000 0.50000000000000 0.00000000000000 87.620 > 1 8 Sr 0.75000000000000 0.75000000000000 0.75000000000000 87.620 > 2 *9 Lu 0.12500000000000 0.62500000000000 0.62500000000000 174.967 > 3 10 Lu 0.37500000000000 0.62500000000000 0.87500000000000 174.967 > 4 11 Lu 0.12500000000000 0.87500000000000 0.87500000000000 174.967 > 5 12 Lu 0.37500000000000 0.87500000000000 0.62500000000000 174.967 > 6 13 Lu 0.12500000000000 0.12500000000000 0.12500000000000 174.967 > 3 14 Lu 0.37500000000000 0.12500000000000 0.37500000000000 174.967 > 4 15 Lu 0.12500000000000 0.37500000000000 0.37500000000000 174.967 > 5 16 Lu 0.37500000000000 0.37500000000000 0.12500000000000 174.967 > 6 17 Lu 0.62500000000000 0.62500000000000 0.12500000000000 174.967 > 3 18 Lu 0.87500000000000 0.62500000000000 0.37500000000000 174.967 > 4 19 Lu 0.62500000000000 0.87500000000000 0.37500000000000 174.967 > 5 20 Lu 0.87500000000000 0.87500000000000 0.12500000000000 174.967 > 6 21 Lu 0.62500000000000 0.12500000000000 0.62500000000000 174.967 > 3 22 Lu 0.87500000000000 0.12500000000000 0.87500000000000 174.967 > 4 23 Lu 0.62500000000000 0.37500000000000 0.87500000000000 174.967 > 5 24 Lu 0.87500000000000 0.37500000000000 0.62500000000000 174.967 > 6 *25 O 0.10667538349672 0.10667538349672 0.89332461650328 15.999 > 7 26 O 0.14332461650328 0.85667538349672 0.64332461650328 15.999 > 8 27 O 0.85667538349672 0.14332461650328 0.64332461650328 15.999 > 9 28 O 0.39332461650328 0.39332461650328 0.89332461650328 15.999 > 10 29 O 0.35667538349672 0.85667538349672 0.85667538349672 15.999 > 11 30 O 0.39332461650328 0.10667538349672 0.60667538349672 15.999 > 12 31 O 0.10667538349672 0.39332461650328 0.60667538349672 15.999 > 13 32 O 0.64332461650328 0.14332461650328 0.85667538349672 15.999 > 14 33 O 0.10667538349672 0.60667538349672 0.39332461650328 15.999 > 7 34 O 0.14332461650328 0.35667538349672 0.14332461650328 15.999 > 8 35 O 0.85667538349672 0.64332461650328 0.14332461650328 15.999 > 9 36 O 0.39332461650328 0.89332461650328 0.39332461650328 15.999 > 10 37 O 0.35667538349672 0.35667538349672 0.35667538349672 15.999 > 11 38 O 0.39332461650328 0.60667538349672 0.10667538349672 15.999 > 12 39 O 0.10667538349672 0.89332461650328 0.10667538349672 15.999 > 13 40 O 0.64332461650328 0.64332461650328 0.35667538349672 15.999 > 14 41 O 0.60667538349672 0.10667538349672 0.39332461650328 15.999 > 7 42 O 0.64332461650328 0.85667538349672 0.14332461650328 15.999 > 8 43 O 0.35667538349672 0.14332461650328 0.14332461650328 15.999 > 9 44 O 0.89332461650328 0.39332461650328 0.39332461650328 15.999 > 10 45 O 0.85667538349672 0.85667538349672 0.35667538349672 15.999 > 11 46 O 0.89332461650328 0.10667538349672 0.10667538349672 15.999 > 12 47 O 0.60667538349672 0.39332461650328 0.10667538349672 15.999 > 13 48 O 0.14332461650328 0.14332461650328 0.35667538349672 15.999 > 14 49 O 0.60667538349672 0.60667538349672 0.89332461650328 15.999 > 7 50 O 0.64332461650328 0.35667538349672 0.64332461650328 15.999 > 8 51 O 0.35667538349672 0.64332461650328 0.64332461650328 15.999 > 9 52 O 0.89332461650328 0.89332461650328 0.89332461650328 15.999 > 10 53 O 0.85667538349672 0.35667538349672 0.85667538349672 15.999 > 11 54 O 0.89332461650328 0.60667538349672 0.60667538349672 15.999 > 12 55 O 0.60667538349672 0.89332461650328 0.60667538349672 15.999 > 13 56 O 0.14332461650328 0.64332461650328 0.85667538349672 15.999 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7635010 0.0000000 0.0000000 0.0000000 3.7635010 0.0000000 0.0000000 0.0000000 3.7635010 -------------------------- Born effective charges -------------------------- 1 Sr 2.5792462 0.0000000 0.0000000 0.0000000 2.5792462 0.0000000 0.0000000 0.0000000 2.5792462 2 Sr 2.5792462 0.0000000 0.0000000 0.0000000 2.5792462 0.0000000 0.0000000 0.0000000 2.5792462 3 Lu 3.5334251 0.6505263 0.6505263 0.6505263 3.5334251 0.6505263 0.6505263 0.6505263 3.5334251 4 Lu 3.5334251 -0.6505263 0.6505263 -0.6505263 3.5334251 -0.6505263 0.6505263 -0.6505263 3.5334251 5 Lu 3.5334251 -0.6505263 -0.6505263 -0.6505263 3.5334251 0.6505263 -0.6505263 0.6505263 3.5334251 6 Lu 3.5334251 0.6505263 -0.6505263 0.6505263 3.5334251 -0.6505263 -0.6505263 -0.6505263 3.5334251 7 O -2.4115241 0.0430317 -0.0430317 0.0430317 -2.4115241 -0.0430317 -0.0430317 -0.0430317 -2.4115241 8 O -2.4115241 -0.0430317 0.0430317 -0.0430317 -2.4115241 -0.0430317 0.0430317 -0.0430317 -2.4115241 9 O -2.4115241 -0.0430317 -0.0430317 -0.0430317 -2.4115241 0.0430317 -0.0430317 0.0430317 -2.4115241 10 O -2.4115241 0.0430317 0.0430317 0.0430317 -2.4115241 0.0430317 0.0430317 0.0430317 -2.4115241 11 O -2.4115241 0.0430317 0.0430317 0.0430317 -2.4115241 0.0430317 0.0430317 0.0430317 -2.4115241 12 O -2.4115241 -0.0430317 -0.0430317 -0.0430317 -2.4115241 0.0430317 -0.0430317 0.0430317 -2.4115241 13 O -2.4115241 -0.0430317 0.0430317 -0.0430317 -2.4115241 -0.0430317 0.0430317 -0.0430317 -2.4115241 14 O -2.4115241 0.0430317 -0.0430317 0.0430317 -2.4115241 -0.0430317 -0.0430317 -0.0430317 -2.4115241 ---------------------------------------------------------------------------- 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: 168/168 Permutation basis: 4641/4641 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 103 Number of blocks in projector: 103 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: 56 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 47 Use standard eigh solver. Tree of FC basis block matrices: - (103, 98), data: False |-- (47, 44), data: True |-- (56, 54), data: True ----- Solver_atoms: 1 -- 56 / 56 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 80 / 80 - Time: 0.020 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.021 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 168/168 Permutation basis: 4641/4641 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 103 Number of blocks in projector: 103 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: 56 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 47 Use standard eigh solver. Tree of FC basis block matrices: - (103, 98), data: False |-- (47, 44), data: True |-- (56, 54), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xz) 0.00000000 (xz) 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 2026-01-09 00:00:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 00:00:21]------------------------- 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: Fd-3m (227) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.755116000000000 4.755116000000000 b 4.755116000000000 0.000000000000000 4.755116000000000 c 4.755116000000000 4.755116000000000 0.000000000000000 Atomic positions (fractional): 1 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 2 Sr 0.75000000000000 0.75000000000000 0.75000000000000 87.620 3 Lu 0.12500000000000 0.12500000000000 0.12500000000000 174.967 4 Lu 0.12500000000000 0.62500000000000 0.12500000000000 174.967 5 Lu 0.62500000000000 0.12500000000000 0.12500000000000 174.967 6 Lu 0.12500000000000 0.12500000000000 0.62500000000000 174.967 7 O 0.89332461650328 0.89332461650328 0.32002615049016 15.999 8 O 0.35667538349672 0.92997384950984 0.35667538349672 15.999 9 O 0.92997384950984 0.35667538349672 0.35667538349672 15.999 10 O 0.89332461650328 0.89332461650328 0.89332461650328 15.999 11 O 0.35667538349672 0.35667538349672 0.35667538349672 15.999 12 O 0.32002615049016 0.89332461650328 0.89332461650328 15.999 13 O 0.89332461650328 0.32002615049016 0.89332461650328 15.999 14 O 0.35667538349672 0.35667538349672 0.92997384950984 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.510232000000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.510232000000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.510232000000000 Atomic positions (fractional): 1 Sr 0.50000000000000 0.00000000000000 0.00000000000000 87.620 > 1 2 Sr 0.25000000000000 0.25000000000000 0.75000000000000 87.620 > 2 3 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 > 1 4 Sr 0.25000000000000 0.75000000000000 0.25000000000000 87.620 > 2 5 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 1 6 Sr 0.75000000000000 0.25000000000000 0.25000000000000 87.620 > 2 7 Sr 0.00000000000000 0.50000000000000 0.00000000000000 87.620 > 1 8 Sr 0.75000000000000 0.75000000000000 0.75000000000000 87.620 > 2 9 Lu 0.12500000000000 0.62500000000000 0.62500000000000 174.967 > 9 10 Lu 0.37500000000000 0.62500000000000 0.87500000000000 174.967 > 10 11 Lu 0.12500000000000 0.87500000000000 0.87500000000000 174.967 > 11 12 Lu 0.37500000000000 0.87500000000000 0.62500000000000 174.967 > 12 13 Lu 0.12500000000000 0.12500000000000 0.12500000000000 174.967 > 9 14 Lu 0.37500000000000 0.12500000000000 0.37500000000000 174.967 > 10 15 Lu 0.12500000000000 0.37500000000000 0.37500000000000 174.967 > 11 16 Lu 0.37500000000000 0.37500000000000 0.12500000000000 174.967 > 12 17 Lu 0.62500000000000 0.62500000000000 0.12500000000000 174.967 > 9 18 Lu 0.87500000000000 0.62500000000000 0.37500000000000 174.967 > 10 19 Lu 0.62500000000000 0.87500000000000 0.37500000000000 174.967 > 11 20 Lu 0.87500000000000 0.87500000000000 0.12500000000000 174.967 > 12 21 Lu 0.62500000000000 0.12500000000000 0.62500000000000 174.967 > 9 22 Lu 0.87500000000000 0.12500000000000 0.87500000000000 174.967 > 10 23 Lu 0.62500000000000 0.37500000000000 0.87500000000000 174.967 > 11 24 Lu 0.87500000000000 0.37500000000000 0.62500000000000 174.967 > 12 25 O 0.10667538349672 0.10667538349672 0.89332461650328 15.999 > 25 26 O 0.14332461650328 0.85667538349672 0.64332461650328 15.999 > 26 27 O 0.85667538349672 0.14332461650328 0.64332461650328 15.999 > 27 28 O 0.39332461650328 0.39332461650328 0.89332461650328 15.999 > 28 29 O 0.35667538349672 0.85667538349672 0.85667538349672 15.999 > 29 30 O 0.39332461650328 0.10667538349672 0.60667538349672 15.999 > 30 31 O 0.10667538349672 0.39332461650328 0.60667538349672 15.999 > 31 32 O 0.64332461650328 0.14332461650328 0.85667538349672 15.999 > 32 33 O 0.10667538349672 0.60667538349672 0.39332461650328 15.999 > 25 34 O 0.14332461650328 0.35667538349672 0.14332461650328 15.999 > 26 35 O 0.85667538349672 0.64332461650328 0.14332461650328 15.999 > 27 36 O 0.39332461650328 0.89332461650328 0.39332461650328 15.999 > 28 37 O 0.35667538349672 0.35667538349672 0.35667538349672 15.999 > 29 38 O 0.39332461650328 0.60667538349672 0.10667538349672 15.999 > 30 39 O 0.10667538349672 0.89332461650328 0.10667538349672 15.999 > 31 40 O 0.64332461650328 0.64332461650328 0.35667538349672 15.999 > 32 41 O 0.60667538349672 0.10667538349672 0.39332461650328 15.999 > 25 42 O 0.64332461650328 0.85667538349672 0.14332461650328 15.999 > 26 43 O 0.35667538349672 0.14332461650328 0.14332461650328 15.999 > 27 44 O 0.89332461650328 0.39332461650328 0.39332461650328 15.999 > 28 45 O 0.85667538349672 0.85667538349672 0.35667538349672 15.999 > 29 46 O 0.89332461650328 0.10667538349672 0.10667538349672 15.999 > 30 47 O 0.60667538349672 0.39332461650328 0.10667538349672 15.999 > 31 48 O 0.14332461650328 0.14332461650328 0.35667538349672 15.999 > 32 49 O 0.60667538349672 0.60667538349672 0.89332461650328 15.999 > 25 50 O 0.64332461650328 0.35667538349672 0.64332461650328 15.999 > 26 51 O 0.35667538349672 0.64332461650328 0.64332461650328 15.999 > 27 52 O 0.89332461650328 0.89332461650328 0.89332461650328 15.999 > 28 53 O 0.85667538349672 0.35667538349672 0.85667538349672 15.999 > 29 54 O 0.89332461650328 0.60667538349672 0.60667538349672 15.999 > 30 55 O 0.60667538349672 0.89332461650328 0.60667538349672 15.999 > 31 56 O 0.14332461650328 0.64332461650328 0.85667538349672 15.999 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7635010 0.0000000 0.0000000 0.0000000 3.7635010 0.0000000 0.0000000 0.0000000 3.7635010 -------------------------- Born effective charges -------------------------- 1 Sr 2.5792462 0.0000000 0.0000000 0.0000000 2.5792462 0.0000000 0.0000000 0.0000000 2.5792462 2 Sr 2.5792462 0.0000000 0.0000000 0.0000000 2.5792462 0.0000000 0.0000000 0.0000000 2.5792462 3 Lu 3.5334251 0.6505263 0.6505263 0.6505263 3.5334251 0.6505263 0.6505263 0.6505263 3.5334251 4 Lu 3.5334251 -0.6505263 0.6505263 -0.6505263 3.5334251 -0.6505263 0.6505263 -0.6505263 3.5334251 5 Lu 3.5334251 -0.6505263 -0.6505263 -0.6505263 3.5334251 0.6505263 -0.6505263 0.6505263 3.5334251 6 Lu 3.5334251 0.6505263 -0.6505263 0.6505263 3.5334251 -0.6505263 -0.6505263 -0.6505263 3.5334251 7 O -2.4115241 0.0430317 -0.0430317 0.0430317 -2.4115241 -0.0430317 -0.0430317 -0.0430317 -2.4115241 8 O -2.4115241 -0.0430317 0.0430317 -0.0430317 -2.4115241 -0.0430317 0.0430317 -0.0430317 -2.4115241 9 O -2.4115241 -0.0430317 -0.0430317 -0.0430317 -2.4115241 0.0430317 -0.0430317 0.0430317 -2.4115241 10 O -2.4115241 0.0430317 0.0430317 0.0430317 -2.4115241 0.0430317 0.0430317 0.0430317 -2.4115241 11 O -2.4115241 0.0430317 0.0430317 0.0430317 -2.4115241 0.0430317 0.0430317 0.0430317 -2.4115241 12 O -2.4115241 -0.0430317 -0.0430317 -0.0430317 -2.4115241 0.0430317 -0.0430317 0.0430317 -2.4115241 13 O -2.4115241 -0.0430317 0.0430317 -0.0430317 -2.4115241 -0.0430317 0.0430317 -0.0430317 -2.4115241 14 O -2.4115241 0.0430317 -0.0430317 0.0430317 -2.4115241 -0.0430317 -0.0430317 -0.0430317 -2.4115241 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 25, 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: -0.00000007 (xxx) -0.00000007 (xxx) -0.00000007 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) 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 2026-01-09 00:00:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 00:00:24]------------------------- 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: Fd-3m (227) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.755116000000000 4.755116000000000 b 4.755116000000000 0.000000000000000 4.755116000000000 c 4.755116000000000 4.755116000000000 0.000000000000000 Atomic positions (fractional): 1 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 2 Sr 0.75000000000000 0.75000000000000 0.75000000000000 87.620 3 Lu 0.12500000000000 0.12500000000000 0.12500000000000 174.967 4 Lu 0.12500000000000 0.62500000000000 0.12500000000000 174.967 5 Lu 0.62500000000000 0.12500000000000 0.12500000000000 174.967 6 Lu 0.12500000000000 0.12500000000000 0.62500000000000 174.967 7 O 0.89332461650328 0.89332461650328 0.32002615049016 15.999 8 O 0.35667538349672 0.92997384950984 0.35667538349672 15.999 9 O 0.92997384950984 0.35667538349672 0.35667538349672 15.999 10 O 0.89332461650328 0.89332461650328 0.89332461650328 15.999 11 O 0.35667538349672 0.35667538349672 0.35667538349672 15.999 12 O 0.32002615049016 0.89332461650328 0.89332461650328 15.999 13 O 0.89332461650328 0.32002615049016 0.89332461650328 15.999 14 O 0.35667538349672 0.35667538349672 0.92997384950984 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.510232000000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.510232000000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.510232000000000 Atomic positions (fractional): 1 Sr 0.50000000000000 0.00000000000000 0.00000000000000 87.620 > 1 2 Sr 0.25000000000000 0.25000000000000 0.75000000000000 87.620 > 2 3 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 > 1 4 Sr 0.25000000000000 0.75000000000000 0.25000000000000 87.620 > 2 5 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 1 6 Sr 0.75000000000000 0.25000000000000 0.25000000000000 87.620 > 2 7 Sr 0.00000000000000 0.50000000000000 0.00000000000000 87.620 > 1 8 Sr 0.75000000000000 0.75000000000000 0.75000000000000 87.620 > 2 9 Lu 0.12500000000000 0.62500000000000 0.62500000000000 174.967 > 9 10 Lu 0.37500000000000 0.62500000000000 0.87500000000000 174.967 > 10 11 Lu 0.12500000000000 0.87500000000000 0.87500000000000 174.967 > 11 12 Lu 0.37500000000000 0.87500000000000 0.62500000000000 174.967 > 12 13 Lu 0.12500000000000 0.12500000000000 0.12500000000000 174.967 > 9 14 Lu 0.37500000000000 0.12500000000000 0.37500000000000 174.967 > 10 15 Lu 0.12500000000000 0.37500000000000 0.37500000000000 174.967 > 11 16 Lu 0.37500000000000 0.37500000000000 0.12500000000000 174.967 > 12 17 Lu 0.62500000000000 0.62500000000000 0.12500000000000 174.967 > 9 18 Lu 0.87500000000000 0.62500000000000 0.37500000000000 174.967 > 10 19 Lu 0.62500000000000 0.87500000000000 0.37500000000000 174.967 > 11 20 Lu 0.87500000000000 0.87500000000000 0.12500000000000 174.967 > 12 21 Lu 0.62500000000000 0.12500000000000 0.62500000000000 174.967 > 9 22 Lu 0.87500000000000 0.12500000000000 0.87500000000000 174.967 > 10 23 Lu 0.62500000000000 0.37500000000000 0.87500000000000 174.967 > 11 24 Lu 0.87500000000000 0.37500000000000 0.62500000000000 174.967 > 12 25 O 0.10667538349672 0.10667538349672 0.89332461650328 15.999 > 25 26 O 0.14332461650328 0.85667538349672 0.64332461650328 15.999 > 26 27 O 0.85667538349672 0.14332461650328 0.64332461650328 15.999 > 27 28 O 0.39332461650328 0.39332461650328 0.89332461650328 15.999 > 28 29 O 0.35667538349672 0.85667538349672 0.85667538349672 15.999 > 29 30 O 0.39332461650328 0.10667538349672 0.60667538349672 15.999 > 30 31 O 0.10667538349672 0.39332461650328 0.60667538349672 15.999 > 31 32 O 0.64332461650328 0.14332461650328 0.85667538349672 15.999 > 32 33 O 0.10667538349672 0.60667538349672 0.39332461650328 15.999 > 25 34 O 0.14332461650328 0.35667538349672 0.14332461650328 15.999 > 26 35 O 0.85667538349672 0.64332461650328 0.14332461650328 15.999 > 27 36 O 0.39332461650328 0.89332461650328 0.39332461650328 15.999 > 28 37 O 0.35667538349672 0.35667538349672 0.35667538349672 15.999 > 29 38 O 0.39332461650328 0.60667538349672 0.10667538349672 15.999 > 30 39 O 0.10667538349672 0.89332461650328 0.10667538349672 15.999 > 31 40 O 0.64332461650328 0.64332461650328 0.35667538349672 15.999 > 32 41 O 0.60667538349672 0.10667538349672 0.39332461650328 15.999 > 25 42 O 0.64332461650328 0.85667538349672 0.14332461650328 15.999 > 26 43 O 0.35667538349672 0.14332461650328 0.14332461650328 15.999 > 27 44 O 0.89332461650328 0.39332461650328 0.39332461650328 15.999 > 28 45 O 0.85667538349672 0.85667538349672 0.35667538349672 15.999 > 29 46 O 0.89332461650328 0.10667538349672 0.10667538349672 15.999 > 30 47 O 0.60667538349672 0.39332461650328 0.10667538349672 15.999 > 31 48 O 0.14332461650328 0.14332461650328 0.35667538349672 15.999 > 32 49 O 0.60667538349672 0.60667538349672 0.89332461650328 15.999 > 25 50 O 0.64332461650328 0.35667538349672 0.64332461650328 15.999 > 26 51 O 0.35667538349672 0.64332461650328 0.64332461650328 15.999 > 27 52 O 0.89332461650328 0.89332461650328 0.89332461650328 15.999 > 28 53 O 0.85667538349672 0.35667538349672 0.85667538349672 15.999 > 29 54 O 0.89332461650328 0.60667538349672 0.60667538349672 15.999 > 30 55 O 0.60667538349672 0.89332461650328 0.60667538349672 15.999 > 31 56 O 0.14332461650328 0.64332461650328 0.85667538349672 15.999 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.7635010 0.0000000 0.0000000 0.0000000 3.7635010 0.0000000 0.0000000 0.0000000 3.7635010 -------------------------- Born effective charges -------------------------- 1 Sr 2.5792462 0.0000000 0.0000000 0.0000000 2.5792462 0.0000000 0.0000000 0.0000000 2.5792462 2 Sr 2.5792462 0.0000000 0.0000000 0.0000000 2.5792462 0.0000000 0.0000000 0.0000000 2.5792462 3 Lu 3.5334251 0.6505263 0.6505263 0.6505263 3.5334251 0.6505263 0.6505263 0.6505263 3.5334251 4 Lu 3.5334251 -0.6505263 0.6505263 -0.6505263 3.5334251 -0.6505263 0.6505263 -0.6505263 3.5334251 5 Lu 3.5334251 -0.6505263 -0.6505263 -0.6505263 3.5334251 0.6505263 -0.6505263 0.6505263 3.5334251 6 Lu 3.5334251 0.6505263 -0.6505263 0.6505263 3.5334251 -0.6505263 -0.6505263 -0.6505263 3.5334251 7 O -2.4115241 0.0430317 -0.0430317 0.0430317 -2.4115241 -0.0430317 -0.0430317 -0.0430317 -2.4115241 8 O -2.4115241 -0.0430317 0.0430317 -0.0430317 -2.4115241 -0.0430317 0.0430317 -0.0430317 -2.4115241 9 O -2.4115241 -0.0430317 -0.0430317 -0.0430317 -2.4115241 0.0430317 -0.0430317 0.0430317 -2.4115241 10 O -2.4115241 0.0430317 0.0430317 0.0430317 -2.4115241 0.0430317 0.0430317 0.0430317 -2.4115241 11 O -2.4115241 0.0430317 0.0430317 0.0430317 -2.4115241 0.0430317 0.0430317 0.0430317 -2.4115241 12 O -2.4115241 -0.0430317 -0.0430317 -0.0430317 -2.4115241 0.0430317 -0.0430317 0.0430317 -2.4115241 13 O -2.4115241 -0.0430317 0.0430317 -0.0430317 -2.4115241 -0.0430317 0.0430317 -0.0430317 -2.4115241 14 O -2.4115241 0.0430317 -0.0430317 0.0430317 -2.4115241 -0.0430317 -0.0430317 -0.0430317 -2.4115241 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000007 (xxx) -0.00000007 (xxx) -0.00000007 (xxx) Max drift of fc2: 0.00000000 (xz) 0.00000000 (xz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 9 9 9 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.69, Number of G-points: 307, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/35) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.479 ( 0.000 0.000 0.000) 0.000 2.479 ( 0.000 -0.000 -0.000) 0.000 2.479 ( 0.000 0.000 -0.000) 0.000 3.606 ( -0.000 0.000 0.000) 0.000 3.606 ( 0.000 0.000 0.000) 0.000 3.606 ( 0.000 0.000 -0.000) 0.000 4.106 ( -0.000 -0.000 0.000) 0.000 4.106 ( 0.000 0.000 0.000) 0.000 4.438 ( -0.000 -0.000 0.000) 0.000 4.438 ( 0.000 0.000 0.000) 0.000 4.438 ( 0.000 0.000 0.000) 0.000 6.043 ( 0.000 0.000 -0.000) 0.000 6.043 ( 0.000 -0.000 -0.000) 0.000 6.043 ( 0.000 -0.000 -0.000) 0.000 7.140 ( -0.000 0.000 0.000) 0.000 8.309 ( -0.000 0.000 0.000) 0.000 8.309 ( 0.000 -0.000 -0.000) 0.000 8.309 ( -0.000 0.000 -0.000) 0.000 8.561 ( 0.000 -0.000 -0.000) 0.000 8.561 ( -0.000 0.000 0.000) 0.000 8.561 ( -0.000 0.000 0.000) 0.000 10.248 ( 0.000 0.000 0.000) 0.000 10.248 ( 0.000 0.000 0.000) 0.000 10.248 ( 0.000 0.000 -0.000) 0.000 11.315 ( -0.000 0.000 0.000) 0.000 11.315 ( 0.000 0.000 0.000) 0.000 12.124 ( -0.000 0.000 0.000) 0.000 12.124 ( 0.000 -0.000 0.000) 0.000 12.950 ( -0.000 0.000 0.000) 0.000 12.950 ( 0.000 0.000 0.000) 0.000 12.950 ( 0.000 0.000 -0.000) 0.000 13.079 ( 0.000 0.000 0.000) 0.000 13.079 ( 0.000 0.000 -0.000) 0.000 13.079 ( 0.000 -0.000 -0.000) 0.000 15.724 ( -0.000 -0.000 -0.000) 0.000 15.724 ( -0.000 0.000 -0.000) 0.000 15.724 ( -0.000 0.000 -0.000) 0.000 16.004 ( 0.000 -0.000 0.000) 0.000 17.703 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/35) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.477 ( -13.134 13.134 13.134) 22.750 0.477 ( -13.134 13.134 13.134) 22.750 1.043 ( -29.301 29.301 29.301) 50.751 2.485 ( -0.294 0.294 0.294) 0.509 2.544 ( -3.344 3.344 3.344) 5.793 2.544 ( -3.344 3.344 3.344) 5.793 3.619 ( -0.695 0.695 0.695) 1.204 3.619 ( -0.695 0.695 0.695) 1.204 3.703 ( -5.377 5.377 5.377) 9.314 3.912 ( 7.899 -7.899 -7.899) 13.681 3.912 ( 7.899 -7.899 -7.899) 13.681 4.408 ( 1.686 -1.686 -1.686) 2.921 4.601 ( -6.240 6.240 6.240) 10.809 4.601 ( -6.240 6.240 6.240) 10.809 6.025 ( 1.074 -1.074 -1.074) 1.861 6.025 ( 1.074 -1.074 -1.074) 1.861 6.301 ( 3.122 -3.122 -3.122) 5.407 7.068 ( 3.916 -3.916 -3.916) 6.784 8.341 ( -1.965 1.965 1.965) 3.403 8.341 ( -1.965 1.965 1.965) 3.403 8.560 ( 0.060 -0.060 -0.060) 0.105 8.626 ( -3.667 3.667 3.667) 6.351 8.626 ( -3.667 3.667 3.667) 6.351 10.237 ( 0.745 -0.745 -0.745) 1.290 10.237 ( 0.745 -0.745 -0.745) 1.290 10.287 ( -2.155 2.155 2.155) 3.733 11.302 ( 0.784 -0.784 -0.784) 1.357 11.302 ( 0.784 -0.784 -0.784) 1.357 11.652 ( -0.575 0.575 0.575) 0.996 12.070 ( 2.864 -2.864 -2.864) 4.961 12.070 ( 2.864 -2.864 -2.864) 4.961 12.954 ( -0.174 0.174 0.174) 0.302 12.954 ( -0.174 0.174 0.174) 0.302 13.043 ( -5.099 5.099 5.099) 8.833 13.126 ( -2.568 2.568 2.568) 4.448 13.126 ( -2.568 2.568 2.568) 4.448 15.706 ( 1.025 -1.025 -1.025) 1.775 15.706 ( 1.025 -1.025 -1.025) 1.775 15.712 ( 0.742 -0.742 -0.742) 1.285 16.018 ( -0.820 0.820 0.820) 1.421 16.824 ( 2.652 -2.652 -2.652) 4.593 17.670 ( 1.763 -1.763 -1.763) 3.054 ======================= Grid point 2 (3/35) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.910 ( -11.472 11.472 11.472) 19.870 0.910 ( -11.472 11.472 11.472) 19.870 2.036 ( -27.013 27.013 27.013) 46.788 2.498 ( -0.424 0.424 0.424) 0.734 2.666 ( -2.653 2.653 2.653) 4.594 2.666 ( -2.653 2.653 2.653) 4.594 3.581 ( 5.493 -5.493 -5.493) 9.514 3.581 ( 5.493 -5.493 -5.493) 9.514 3.733 ( -1.247 1.247 1.247) 2.160 3.733 ( -1.247 1.247 1.247) 2.160 3.964 ( -9.072 9.072 9.072) 15.714 4.332 ( 2.285 -2.285 -2.285) 3.957 4.791 ( -4.200 4.200 4.200) 7.275 4.791 ( -4.200 4.200 4.200) 7.275 5.967 ( 2.197 -2.197 -2.197) 3.806 5.967 ( 2.197 -2.197 -2.197) 3.806 6.111 ( 8.047 -8.047 -8.047) 13.937 6.891 ( 5.671 -5.671 -5.671) 9.823 8.463 ( -5.150 5.150 5.150) 8.920 8.463 ( -5.150 5.150 5.150) 8.920 8.559 ( -0.030 0.030 0.030) 0.052 8.809 ( -6.521 6.521 6.521) 11.294 8.809 ( -6.521 6.521 6.521) 11.294 10.176 ( 3.078 -3.078 -3.078) 5.331 10.176 ( 3.078 -3.078 -3.078) 5.331 10.385 ( -3.176 3.176 3.176) 5.500 11.259 ( 1.624 -1.624 -1.624) 2.813 11.259 ( 1.624 -1.624 -1.624) 2.813 11.685 ( -1.271 1.271 1.271) 2.201 11.944 ( 3.975 -3.975 -3.975) 6.885 11.944 ( 3.975 -3.975 -3.975) 6.885 12.959 ( -0.061 0.061 0.061) 0.106 12.959 ( -0.061 0.061 0.061) 0.106 13.244 ( -3.867 3.867 3.867) 6.698 13.244 ( -3.867 3.867 3.867) 6.698 13.285 ( -8.259 8.259 8.259) 14.306 15.657 ( 1.689 -1.689 -1.689) 2.925 15.657 ( 1.689 -1.689 -1.689) 2.925 15.668 ( 1.869 -1.869 -1.869) 3.237 16.058 ( -1.352 1.352 1.352) 2.341 16.700 ( 4.108 -4.108 -4.108) 7.115 17.587 ( 2.809 -2.809 -2.809) 4.865 ======================= Grid point 3 (4/35) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.277 ( -9.333 9.333 9.333) 16.165 1.277 ( -9.333 9.333 9.333) 16.165 2.512 ( -0.347 0.347 0.347) 0.601 2.671 ( 2.573 -2.573 -2.573) 4.457 2.671 ( 2.573 -2.573 -2.573) 4.457 2.898 ( -21.250 21.250 21.250) 36.807 3.400 ( 3.536 -3.536 -3.536) 6.125 3.400 ( 3.536 -3.536 -3.536) 6.125 3.876 ( -5.589 5.589 5.589) 9.681 3.876 ( -5.589 5.589 5.589) 9.681 4.267 ( -3.219 3.219 3.219) 5.576 4.316 ( -6.475 6.475 6.475) 11.216 4.880 ( -0.834 0.834 0.834) 1.445 4.880 ( -0.834 0.834 0.834) 1.445 5.730 ( 13.359 -13.359 -13.359) 23.138 5.881 ( 2.404 -2.404 -2.404) 4.164 5.881 ( 2.404 -2.404 -2.404) 4.164 6.699 ( 5.013 -5.013 -5.013) 8.683 8.562 ( -0.129 0.129 0.129) 0.224 8.700 ( -8.008 8.008 8.008) 13.870 8.700 ( -8.008 8.008 8.008) 13.870 9.060 ( -7.342 7.342 7.342) 12.716 9.060 ( -7.342 7.342 7.342) 12.716 10.008 ( 6.490 -6.490 -6.490) 11.240 10.008 ( 6.490 -6.490 -6.490) 11.240 10.492 ( -2.686 2.686 2.686) 4.652 11.190 ( 2.232 -2.232 -2.232) 3.866 11.190 ( 2.232 -2.232 -2.232) 3.866 11.735 ( -1.413 1.413 1.413) 2.447 11.816 ( 3.068 -3.068 -3.068) 5.314 11.816 ( 3.068 -3.068 -3.068) 5.314 12.959 ( 0.053 -0.053 -0.053) 0.092 12.959 ( 0.053 -0.053 -0.053) 0.092 13.376 ( -3.417 3.417 3.417) 5.919 13.376 ( -3.417 3.417 3.417) 5.919 13.585 ( -8.269 8.269 8.269) 14.322 15.581 ( 2.970 -2.970 -2.970) 5.144 15.596 ( 1.627 -1.627 -1.627) 2.818 15.596 ( 1.627 -1.627 -1.627) 2.818 16.103 ( -1.055 1.055 1.055) 1.827 16.564 ( 3.224 -3.224 -3.224) 5.585 17.488 ( 2.660 -2.660 -2.660) 4.607 ======================= Grid point 4 (5/35) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.534 ( -4.520 4.520 4.520) 7.828 1.534 ( -4.520 4.520 4.520) 7.828 2.521 ( -0.131 0.131 0.131) 0.226 2.544 ( 3.076 -3.076 -3.076) 5.328 2.544 ( 3.076 -3.076 -3.076) 5.328 3.332 ( 0.759 -0.759 -0.759) 1.314 3.332 ( 0.759 -0.759 -0.759) 1.314 3.421 ( -7.348 7.348 7.348) 12.728 4.056 ( -3.508 3.508 3.508) 6.076 4.056 ( -3.508 3.508 3.508) 6.076 4.431 ( -7.698 7.698 7.698) 13.334 4.549 ( -3.607 3.607 3.607) 6.248 4.868 ( 0.854 -0.854 -0.854) 1.480 4.868 ( 0.854 -0.854 -0.854) 1.480 5.242 ( 12.148 -12.148 -12.148) 21.040 5.818 ( 0.988 -0.988 -0.988) 1.711 5.818 ( 0.988 -0.988 -0.988) 1.711 6.564 ( 2.257 -2.257 -2.257) 3.909 8.566 ( -0.074 0.074 0.074) 0.128 8.959 ( -5.172 5.172 5.172) 8.959 8.959 ( -5.172 5.172 5.172) 8.959 9.292 ( -5.319 5.319 5.319) 9.213 9.292 ( -5.319 5.319 5.319) 9.213 9.755 ( 6.533 -6.533 -6.533) 11.315 9.755 ( 6.533 -6.533 -6.533) 11.315 10.560 ( -1.037 1.037 1.037) 1.795 11.121 ( 1.310 -1.310 -1.310) 2.269 11.121 ( 1.310 -1.310 -1.310) 2.269 11.743 ( 1.032 -1.032 -1.032) 1.788 11.743 ( 1.032 -1.032 -1.032) 1.788 11.773 ( -0.620 0.620 0.620) 1.074 12.957 ( 0.039 -0.039 -0.039) 0.068 12.957 ( 0.039 -0.039 -0.039) 0.068 13.464 ( -1.371 1.371 1.371) 2.374 13.464 ( -1.371 1.371 1.371) 2.374 13.811 ( -3.788 3.788 3.788) 6.561 15.486 ( 1.826 -1.826 -1.826) 3.163 15.553 ( 0.686 -0.686 -0.686) 1.189 15.553 ( 0.686 -0.686 -0.686) 1.189 16.125 ( -0.237 0.237 0.237) 0.411 16.491 ( 0.939 -0.939 -0.939) 1.627 17.417 ( 1.129 -1.129 -1.129) 1.955 ======================= Grid point 10 (6/35) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.637 ( -0.000 0.000 26.540) 26.540 0.637 ( -0.000 0.000 26.540) 26.540 1.120 ( -0.000 0.000 47.468) 47.468 2.518 ( -0.000 0.000 2.391) 2.391 2.518 ( -0.000 0.000 2.391) 2.391 2.571 ( -0.000 0.000 7.506) 7.506 3.647 ( -0.000 0.000 3.952) 3.952 3.647 ( -0.000 0.000 3.952) 3.952 3.697 ( -0.000 0.000 7.453) 7.453 3.758 ( 0.000 -0.000 -17.428) 17.428 4.077 ( 0.000 -0.000 -2.485) 2.485 4.362 ( 0.000 -0.000 -6.161) 6.161 4.362 ( 0.000 -0.000 -6.161) 6.161 4.783 ( -0.000 0.000 17.496) 17.496 6.036 ( 0.000 -0.000 -0.985) 0.985 6.036 ( 0.000 -0.000 -0.985) 0.985 6.265 ( 0.000 -0.000 -7.255) 7.255 7.041 ( 0.000 -0.000 -8.313) 8.313 8.312 ( 0.000 -0.000 -2.040) 2.040 8.312 ( 0.000 -0.000 -2.040) 2.040 8.632 ( -0.000 0.000 8.200) 8.200 8.632 ( -0.000 0.000 8.200) 8.200 8.662 ( -0.000 0.000 8.412) 8.412 10.245 ( 0.000 -0.000 -0.286) 0.286 10.265 ( -0.000 0.000 1.371) 1.371 10.265 ( -0.000 0.000 1.371) 1.371 11.207 ( 0.000 -0.000 -6.317) 6.317 11.312 ( 0.000 -0.000 -0.275) 0.275 11.862 ( -0.000 0.000 15.563) 15.563 12.030 ( 0.000 -0.000 -7.926) 7.926 12.067 ( 0.000 -0.000 -4.769) 4.769 12.911 ( 0.000 -0.000 -1.948) 1.948 12.911 ( 0.000 -0.000 -1.948) 1.948 13.034 ( -0.000 0.000 6.988) 6.988 13.159 ( -0.000 0.000 5.348) 5.348 13.159 ( -0.000 0.000 5.348) 5.348 15.686 ( 0.000 -0.000 -3.205) 3.205 15.686 ( 0.000 -0.000 -3.205) 3.205 15.732 ( 0.000 -0.000 -0.093) 0.093 16.033 ( -0.000 0.000 3.214) 3.214 16.798 ( 0.000 -0.000 -6.267) 6.267 17.658 ( 0.000 -0.000 -3.769) 3.769 ======================= Grid point 11 (7/35) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.953 ( -1.606 1.606 25.460) 25.561 0.988 ( -3.989 3.989 22.981) 23.664 1.872 ( -16.229 16.229 37.189) 43.701 2.527 ( 0.804 -0.804 1.692) 2.039 2.608 ( -4.925 4.925 3.319) 7.715 2.689 ( -0.892 0.892 7.507) 7.613 3.530 ( 3.480 -3.480 -11.923) 12.899 3.671 ( 0.670 -0.670 2.817) 2.972 3.706 ( 1.448 -1.448 5.556) 5.921 3.882 ( 7.738 -7.738 -0.897) 10.980 3.914 ( -6.952 6.952 11.934) 15.463 4.298 ( -0.871 0.871 -7.184) 7.288 4.453 ( -10.250 10.250 -8.504) 16.806 4.983 ( -0.583 0.583 14.271) 14.295 5.964 ( 3.137 -3.137 -3.810) 5.848 6.001 ( 1.302 -1.302 -2.298) 2.944 6.141 ( 2.971 -2.971 -9.948) 10.799 6.890 ( 2.616 -2.616 -10.996) 11.601 8.315 ( -4.090 4.090 -5.143) 7.739 8.349 ( -6.465 6.465 -3.385) 9.750 8.698 ( 2.979 -2.979 11.952) 12.672 8.772 ( -1.148 1.148 12.680) 12.784 8.859 ( -3.938 3.938 14.198) 15.252 10.187 ( 2.998 -2.998 -2.462) 4.903 10.254 ( 2.475 -2.475 0.659) 3.562 10.340 ( -3.272 3.272 2.149) 5.102 11.164 ( -2.048 2.048 -6.796) 7.387 11.293 ( 1.254 -1.254 -0.430) 1.825 11.901 ( 2.629 -2.629 -6.509) 7.496 11.926 ( 7.249 -7.249 13.546) 16.987 11.972 ( 2.270 -2.270 -6.219) 6.999 12.903 ( -0.826 0.826 -1.303) 1.750 13.022 ( -6.096 6.096 -0.211) 8.624 13.080 ( 0.096 -0.096 6.086) 6.088 13.248 ( -1.877 1.877 5.695) 6.284 13.301 ( -4.398 4.398 9.413) 11.282 15.631 ( 0.604 -0.604 -4.633) 4.711 15.635 ( 0.444 -0.444 -4.298) 4.344 15.705 ( 1.393 -1.393 -1.599) 2.538 16.094 ( -0.216 0.216 6.200) 6.207 16.689 ( 1.610 -1.610 -8.638) 8.933 17.588 ( 1.299 -1.299 -5.291) 5.600 ======================= Grid point 12 (8/35) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.290 ( -2.604 2.604 22.987) 23.280 1.328 ( -4.069 4.069 18.100) 18.992 2.521 ( 0.445 -0.445 -0.562) 0.844 2.530 ( -11.634 11.634 6.009) 17.516 2.734 ( 3.190 -3.190 4.026) 6.047 2.881 ( -8.580 8.580 23.368) 26.330 3.348 ( 1.643 -1.643 -6.407) 6.815 3.560 ( 8.039 -8.039 -1.284) 11.441 3.713 ( -2.547 2.547 1.093) 3.764 3.937 ( -2.684 2.684 9.926) 10.627 4.221 ( -4.208 4.208 3.219) 6.765 4.277 ( -5.275 5.275 6.264) 9.741 4.574 ( -9.126 9.126 -9.129) 15.808 5.113 ( 2.443 -2.443 10.188) 10.758 5.819 ( 4.836 -4.836 -9.211) 11.472 5.871 ( 7.024 -7.024 -10.747) 14.635 5.926 ( 2.110 -2.110 -3.385) 4.512 6.694 ( 2.614 -2.614 -10.985) 11.590 8.384 ( -7.297 7.297 -6.478) 12.185 8.550 ( -12.714 12.714 -0.572) 17.989 8.787 ( 2.088 -2.088 13.682) 13.997 8.960 ( -1.741 1.741 12.365) 12.608 9.152 ( -4.473 4.473 18.133) 19.204 10.033 ( 5.896 -5.896 -6.626) 10.650 10.146 ( 6.195 -6.195 -2.066) 9.001 10.445 ( -3.438 3.438 1.775) 5.175 11.128 ( -1.343 1.343 -6.269) 6.550 11.243 ( 2.509 -2.509 -0.604) 3.600 11.756 ( 0.738 -0.738 -9.672) 9.728 11.838 ( 2.472 -2.472 -6.133) 7.059 11.924 ( 7.084 -7.084 14.709) 17.796 12.916 ( -1.035 1.035 -0.262) 1.488 13.032 ( 2.755 -2.755 2.550) 4.656 13.273 ( -7.341 7.341 3.510) 10.959 13.364 ( -2.512 2.512 4.516) 5.746 13.550 ( -5.810 5.810 11.421) 14.069 15.557 ( 0.446 -0.446 -5.676) 5.711 15.574 ( 0.333 -0.333 -4.281) 4.307 15.633 ( 2.568 -2.568 -2.722) 4.539 16.171 ( 1.151 -1.151 7.976) 8.141 16.545 ( 1.286 -1.286 -8.763) 8.950 17.486 ( 1.524 -1.524 -5.905) 6.286 ======================= Grid point 13 (9/35) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.574 ( -1.635 1.635 10.742) 10.988 1.591 ( -1.046 1.046 19.772) 19.827 2.486 ( 0.417 -0.417 -3.236) 3.290 2.606 ( 1.814 -1.814 -2.150) 3.347 2.668 ( 5.396 -5.396 4.812) 9.022 3.294 ( -3.667 3.667 3.328) 6.162 3.393 ( -4.823 4.823 12.438) 14.185 3.403 ( 4.439 -4.439 -0.740) 6.322 3.818 ( -7.146 7.146 -3.435) 10.674 4.068 ( -1.192 1.192 0.548) 1.772 4.349 ( -7.846 7.846 7.314) 13.290 4.554 ( -4.630 4.630 9.250) 11.333 4.712 ( -7.921 7.921 0.898) 11.238 5.077 ( 7.778 -7.778 4.059) 11.725 5.393 ( 13.794 -13.794 -14.330) 24.205 5.763 ( -1.316 1.316 -4.577) 4.941 5.835 ( 1.746 -1.746 -4.075) 4.764 6.532 ( 0.712 -0.712 -9.042) 9.098 8.478 ( -6.007 6.007 -5.087) 9.902 8.912 ( -15.837 15.837 3.828) 22.722 8.917 ( -0.887 0.887 9.990) 10.068 9.094 ( 0.550 -0.550 5.846) 5.897 9.456 ( -1.488 1.488 18.114) 18.236 9.769 ( 7.034 -7.034 -9.027) 13.433 9.927 ( 8.906 -8.906 -4.148) 13.261 10.527 ( -2.330 2.330 0.085) 3.296 11.086 ( -0.727 0.727 -4.336) 4.457 11.169 ( 2.967 -2.967 -0.387) 4.214 11.663 ( -1.536 1.536 -7.480) 7.789 11.733 ( 0.744 -0.744 -4.860) 4.972 11.934 ( 5.791 -5.791 12.450) 14.902 12.945 ( -0.845 0.845 1.396) 1.838 12.987 ( 2.149 -2.149 -0.149) 3.043 13.448 ( -3.137 3.137 4.663) 6.437 13.451 ( -1.507 1.507 1.680) 2.714 13.794 ( -4.005 4.005 8.227) 9.988 15.490 ( -0.544 0.544 -5.299) 5.354 15.530 ( -0.422 0.422 -2.895) 2.956 15.534 ( 2.661 -2.661 -2.605) 4.577 16.206 ( 2.692 -2.692 5.692) 6.848 16.458 ( -0.670 0.670 -4.427) 4.527 17.396 ( 0.247 -0.247 -5.192) 5.204 ======================= Grid point 14 (10/35) ======================= q-point: (-0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.598 ( 4.949 -4.949 -1.084) 7.083 1.740 ( 6.280 -6.280 13.475) 16.139 2.483 ( -1.803 1.803 1.866) 3.160 2.554 ( 0.804 -0.804 2.704) 2.934 2.630 ( 3.108 -3.108 5.745) 7.234 3.321 ( 1.658 -1.658 -1.468) 2.767 3.370 ( -0.648 0.648 3.236) 3.363 3.505 ( 2.843 -2.843 1.268) 4.215 3.937 ( -7.056 7.056 -6.238) 11.768 3.989 ( 1.646 -1.646 -10.730) 10.980 4.572 ( 5.143 -5.143 -3.618) 8.124 4.614 ( 1.900 -1.900 0.476) 2.728 4.889 ( 9.685 -9.685 0.906) 13.727 4.954 ( -4.640 4.640 12.243) 13.891 5.123 ( -5.999 5.999 5.013) 9.855 5.761 ( -0.384 0.384 -5.134) 5.163 5.784 ( -2.990 2.990 -1.549) 4.503 6.482 ( -3.563 3.563 -4.324) 6.640 8.532 ( -2.357 2.357 -2.631) 4.246 9.013 ( 0.006 -0.006 1.947) 1.947 9.029 ( 6.676 -6.676 -1.988) 9.649 9.329 ( -12.648 12.648 5.440) 18.696 9.332 ( 11.239 -11.239 -8.169) 17.870 9.673 ( 6.508 -6.508 -4.881) 10.417 9.820 ( -3.387 3.387 14.892) 15.643 10.548 ( -0.495 0.495 -2.255) 2.362 11.085 ( -2.052 2.052 -0.835) 3.020 11.122 ( 0.833 -0.833 0.929) 1.501 11.654 ( -3.492 3.492 -4.245) 6.513 11.696 ( -1.537 1.537 -3.124) 3.806 11.935 ( 5.758 -5.758 10.562) 13.336 12.934 ( 0.736 -0.736 -2.877) 3.060 12.985 ( -0.232 0.232 3.160) 3.176 13.462 ( 0.550 -0.550 -1.855) 2.012 13.515 ( 1.514 -1.514 3.147) 3.806 13.877 ( 2.454 -2.454 1.604) 3.823 15.465 ( -2.455 2.455 -5.922) 6.865 15.488 ( -0.113 0.113 2.044) 2.051 15.531 ( -1.468 1.468 -0.777) 2.216 16.204 ( 2.144 -2.144 4.553) 5.470 16.447 ( -1.083 1.083 -2.032) 2.544 17.369 ( -2.130 2.130 -2.852) 4.148 ======================= Grid point 15 (11/35) ======================= q-point: (-0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.364 ( 9.572 -9.572 -6.899) 15.193 1.611 ( 14.251 -14.251 7.975) 21.674 2.550 ( 0.761 -0.761 3.963) 4.107 2.610 ( -1.460 1.460 -0.387) 2.100 2.669 ( -1.140 1.140 3.771) 4.101 3.229 ( 16.393 -16.393 -3.825) 23.496 3.294 ( -1.729 1.729 -2.151) 3.257 3.457 ( -0.254 0.254 4.966) 4.979 3.805 ( 2.260 -2.260 -10.627) 11.097 3.954 ( 0.699 -0.699 -4.903) 5.002 4.294 ( 4.459 -4.459 -4.010) 7.473 4.524 ( 8.134 -8.134 -1.087) 11.555 4.655 ( 3.268 -3.268 -9.768) 10.806 5.134 ( 3.006 -3.006 12.561) 13.261 5.554 ( -14.130 14.130 12.618) 23.633 5.758 ( -4.713 4.713 -4.605) 8.102 5.856 ( -4.023 4.023 0.050) 5.690 6.585 ( -6.793 6.793 -0.158) 9.608 8.525 ( 0.255 -0.255 -2.975) 2.997 8.786 ( 8.801 -8.801 -5.456) 13.590 8.906 ( 9.189 -9.189 -1.590) 13.092 9.024 ( 5.242 -5.242 -8.243) 11.086 9.308 ( 11.029 -11.029 -1.525) 15.671 9.794 ( -12.483 12.483 1.713) 17.737 10.061 ( -2.652 2.652 12.909) 13.442 10.500 ( 1.205 -1.205 -4.227) 4.557 11.146 ( -2.849 2.849 0.162) 4.033 11.151 ( -1.699 1.699 1.461) 2.812 11.725 ( -4.813 4.813 -0.373) 6.817 11.734 ( -3.832 3.832 -1.063) 5.522 11.911 ( 6.044 -6.044 8.996) 12.409 12.892 ( -0.929 0.929 -4.550) 4.736 13.024 ( 0.718 -0.718 4.253) 4.372 13.387 ( 2.487 -2.487 -4.366) 5.607 13.451 ( 4.940 -4.940 -0.730) 7.024 13.732 ( 8.523 -8.523 -2.105) 12.235 15.485 ( -4.111 4.111 -3.809) 6.951 15.559 ( -2.574 2.574 2.997) 4.715 15.575 ( -2.140 2.140 0.760) 3.121 16.200 ( 3.854 -3.854 5.327) 7.620 16.475 ( -4.287 4.287 -2.347) 6.501 17.424 ( -3.877 3.877 -0.292) 5.490 ======================= Grid point 16 (12/35) ======================= q-point: (-0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.033 ( 11.693 -11.693 -6.251) 17.678 1.307 ( 17.726 -17.726 4.865) 25.536 2.367 ( 18.721 -18.721 -14.668) 30.267 2.554 ( 2.335 -2.335 3.895) 5.106 2.673 ( 1.830 -1.830 -3.183) 4.103 2.830 ( 12.062 -12.062 4.401) 17.617 3.394 ( -7.934 7.934 0.354) 11.225 3.561 ( -4.475 4.475 1.752) 6.566 3.671 ( 1.167 -1.167 -5.098) 5.359 3.858 ( 3.439 -3.439 1.649) 5.135 4.196 ( 14.721 -14.721 -0.066) 20.819 4.299 ( -1.566 1.566 2.121) 3.067 4.552 ( -3.542 3.542 -13.160) 14.081 5.093 ( 8.869 -8.869 5.607) 13.739 5.859 ( -5.839 5.839 -1.169) 8.340 5.915 ( -6.548 6.548 1.699) 9.415 6.004 ( -7.788 7.788 5.421) 12.275 6.767 ( -7.874 7.874 1.104) 11.189 8.447 ( 2.175 -2.175 -4.449) 5.408 8.544 ( 7.022 -7.022 -3.057) 10.391 8.709 ( 6.879 -6.879 3.184) 10.236 8.819 ( 5.265 -5.265 -6.853) 10.120 9.020 ( 10.969 -10.969 -1.990) 15.640 10.052 ( -7.653 7.653 1.103) 10.879 10.224 ( -0.841 0.841 7.566) 7.659 10.405 ( 2.175 -2.175 -4.540) 5.484 11.205 ( -2.498 2.498 -0.857) 3.636 11.213 ( -2.319 2.319 0.605) 3.335 11.841 ( 1.430 -1.430 6.252) 6.571 11.843 ( -5.489 5.489 0.414) 7.774 11.881 ( -0.993 0.993 2.167) 2.583 12.876 ( -2.027 2.027 -3.906) 4.845 13.045 ( 1.720 -1.720 3.813) 4.522 13.262 ( 3.387 -3.387 -4.385) 6.494 13.283 ( 6.504 -6.504 -4.111) 10.075 13.489 ( 9.919 -9.919 -0.579) 14.039 15.556 ( -4.484 4.484 -1.771) 6.584 15.638 ( -2.113 2.113 0.962) 3.139 15.648 ( -2.416 2.416 1.604) 3.775 16.140 ( 4.638 -4.638 2.355) 6.969 16.595 ( -6.522 6.522 -0.090) 9.223 17.525 ( -4.160 4.160 0.700) 5.925 ======================= Grid point 17 (13/35) ======================= q-point: (-0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.693 ( 13.614 -13.614 -0.000) 19.253 0.905 ( 19.019 -19.019 -0.000) 26.897 1.631 ( 32.113 -32.113 -0.000) 45.415 2.534 ( 2.147 -2.147 -0.000) 3.036 2.567 ( 3.200 -3.200 -0.000) 4.526 2.659 ( 6.241 -6.241 -0.000) 8.826 3.621 ( 0.650 -0.650 -0.000) 0.919 3.638 ( -11.567 11.567 0.000) 16.358 3.640 ( -0.692 0.692 0.000) 0.979 3.868 ( 11.555 -11.555 -0.000) 16.342 3.884 ( -3.799 3.799 0.000) 5.372 4.380 ( -2.192 2.192 0.000) 3.100 4.503 ( -0.432 0.432 0.000) 0.611 4.887 ( 11.028 -11.028 -0.000) 15.595 5.966 ( -3.588 3.588 0.000) 5.074 6.013 ( -2.252 2.252 0.000) 3.185 6.211 ( -6.030 6.030 0.000) 8.527 6.956 ( -7.108 7.108 0.000) 10.053 8.367 ( 1.951 -1.951 -0.000) 2.760 8.397 ( 4.126 -4.126 -0.000) 5.835 8.637 ( 3.985 -3.985 -0.000) 5.636 8.640 ( 3.605 -3.605 -0.000) 5.098 8.775 ( 8.576 -8.576 -0.000) 12.129 10.183 ( -3.457 3.457 0.000) 4.889 10.273 ( 0.633 -0.633 -0.000) 0.896 10.315 ( 2.330 -2.330 -0.000) 3.295 11.250 ( -2.092 2.092 0.000) 2.958 11.268 ( -1.938 1.938 0.000) 2.740 11.775 ( 4.900 -4.900 -0.000) 6.930 11.978 ( -5.349 5.349 0.000) 7.565 12.001 ( -4.834 4.834 0.000) 6.836 12.899 ( -1.936 1.936 0.000) 2.738 13.022 ( 2.315 -2.315 -0.000) 3.274 13.098 ( 5.922 -5.922 -0.000) 8.375 13.155 ( 2.960 -2.960 -0.000) 4.186 13.278 ( 7.816 -7.816 -0.000) 11.053 15.641 ( -3.455 3.455 0.000) 4.886 15.688 ( -1.544 1.544 0.000) 2.184 15.703 ( -1.372 1.372 0.000) 1.940 16.061 ( 2.975 -2.975 -0.000) 4.208 16.741 ( -5.364 5.364 0.000) 7.586 17.620 ( -3.322 3.322 0.000) 4.697 ======================= Grid point 20 (14/35) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.220 ( -0.000 0.000 22.769) 22.769 1.220 ( -0.000 0.000 22.769) 22.769 2.206 ( -0.000 0.000 45.062) 45.062 2.538 ( 0.000 -0.000 -1.277) 1.277 2.538 ( 0.000 -0.000 -1.277) 1.277 2.805 ( -0.000 0.000 11.855) 11.855 3.453 ( 0.000 -0.000 -7.386) 7.386 3.814 ( -0.000 0.000 10.355) 10.355 3.814 ( -0.000 0.000 10.355) 10.355 3.930 ( -0.000 0.000 11.689) 11.689 3.990 ( 0.000 -0.000 -4.975) 4.975 4.175 ( 0.000 -0.000 -9.335) 9.335 4.175 ( 0.000 -0.000 -9.335) 9.335 5.113 ( -0.000 0.000 9.750) 9.750 5.977 ( 0.000 -0.000 -4.274) 4.274 5.977 ( 0.000 -0.000 -4.274) 4.274 6.036 ( 0.000 -0.000 -11.527) 11.527 6.766 ( 0.000 -0.000 -14.765) 14.765 8.188 ( 0.000 -0.000 -7.534) 7.534 8.188 ( 0.000 -0.000 -7.534) 7.534 8.938 ( -0.000 0.000 14.780) 14.780 8.957 ( -0.000 0.000 18.189) 18.189 8.957 ( -0.000 0.000 18.189) 18.189 10.229 ( 0.000 -0.000 -1.292) 1.292 10.298 ( -0.000 0.000 0.988) 0.988 10.298 ( -0.000 0.000 0.988) 0.988 11.068 ( 0.000 -0.000 -5.386) 5.386 11.305 ( 0.000 -0.000 -0.221) 0.221 11.768 ( 0.000 -0.000 -13.943) 13.943 11.909 ( 0.000 -0.000 -8.503) 8.503 12.300 ( -0.000 0.000 21.240) 21.240 12.887 ( -0.000 0.000 0.069) 0.069 12.887 ( -0.000 0.000 0.069) 0.069 13.255 ( -0.000 0.000 11.106) 11.106 13.294 ( -0.000 0.000 5.792) 5.792 13.294 ( -0.000 0.000 5.792) 5.792 15.582 ( 0.000 -0.000 -5.464) 5.464 15.582 ( 0.000 -0.000 -5.464) 5.464 15.693 ( 0.000 -0.000 -2.966) 2.966 16.180 ( -0.000 0.000 9.246) 9.246 16.589 ( 0.000 -0.000 -11.281) 11.281 17.528 ( 0.000 -0.000 -7.335) 7.335 ======================= Grid point 21 (15/35) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.484 ( -1.420 1.420 18.338) 18.447 1.528 ( -3.604 3.604 22.460) 23.031 2.450 ( 0.261 -0.261 4.182) 4.198 2.509 ( 0.357 -0.357 -2.686) 2.733 2.908 ( 3.362 -3.362 10.971) 11.957 2.914 ( -11.897 11.897 29.665) 34.104 3.365 ( 3.234 -3.234 -1.084) 4.700 3.736 ( 9.217 -9.217 -3.563) 13.513 3.825 ( 5.618 -5.618 9.513) 12.394 3.983 ( -1.694 1.694 6.728) 7.142 4.109 ( -3.356 3.356 -6.753) 8.254 4.220 ( -8.356 8.356 11.802) 16.701 4.253 ( -10.513 10.513 -5.642) 15.902 5.211 ( -1.007 1.007 4.377) 4.603 5.832 ( 4.269 -4.269 -7.239) 9.427 5.881 ( 4.364 -4.364 -10.929) 12.552 5.907 ( 0.907 -0.907 -5.722) 5.864 6.573 ( 0.632 -0.632 -15.601) 15.627 8.153 ( -4.755 4.755 -7.691) 10.217 8.214 ( -9.766 9.766 -6.919) 15.447 9.042 ( 4.241 -4.241 16.367) 17.431 9.164 ( 1.383 -1.383 19.007) 19.108 9.267 ( -4.645 4.645 19.657) 20.725 10.115 ( 5.939 -5.939 -3.929) 9.272 10.252 ( 4.190 -4.190 -1.221) 6.049 10.372 ( -3.875 3.875 0.113) 5.481 11.028 ( -1.306 1.306 -4.700) 5.050 11.287 ( 1.426 -1.426 0.071) 2.018 11.605 ( -0.795 0.795 -14.354) 14.398 11.789 ( 1.082 -1.082 -9.032) 9.161 12.361 ( 11.605 -11.605 18.749) 24.917 12.902 ( -0.654 0.654 1.187) 1.505 13.050 ( -7.043 7.043 3.083) 10.427 13.243 ( 2.695 -2.695 6.926) 7.905 13.373 ( -1.210 1.210 4.720) 5.021 13.532 ( -6.704 6.704 9.756) 13.604 15.503 ( 0.870 -0.870 -6.019) 6.143 15.517 ( -0.146 0.146 -5.487) 5.491 15.645 ( 1.177 -1.177 -2.699) 3.171 16.302 ( 0.367 -0.367 10.740) 10.753 16.438 ( 0.417 -0.417 -12.195) 12.209 17.425 ( 0.617 -0.617 -8.593) 8.637 ======================= Grid point 22 (16/35) ======================= q-point: ( 0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.685 ( -0.347 0.347 10.838) 10.849 1.872 ( -0.993 0.993 25.103) 25.142 2.468 ( 0.522 -0.522 -1.577) 1.741 2.512 ( -5.020 5.020 -3.583) 7.952 2.897 ( 7.030 -7.030 8.862) 13.319 3.279 ( 1.220 -1.220 -1.992) 2.636 3.430 ( -4.986 4.986 16.969) 18.375 3.511 ( 6.338 -6.338 -2.786) 9.386 3.822 ( 4.025 -4.025 9.090) 10.726 4.013 ( -0.550 0.550 -6.406) 6.453 4.228 ( -9.276 9.276 5.951) 14.405 4.516 ( -6.367 6.367 6.706) 11.227 4.533 ( -11.513 11.513 7.929) 18.111 5.238 ( 1.733 -1.733 0.675) 2.543 5.543 ( 12.015 -12.015 -11.896) 20.742 5.690 ( 1.137 -1.137 -4.923) 5.179 5.808 ( 1.346 -1.346 -6.419) 6.695 6.394 ( -0.593 0.593 -14.101) 14.125 8.227 ( -8.235 8.235 -6.298) 13.239 8.479 ( -17.804 17.804 -3.929) 25.483 9.118 ( 4.741 -4.741 14.083) 15.597 9.304 ( 4.381 -4.381 14.648) 15.904 9.611 ( -4.468 4.468 19.952) 20.929 9.869 ( 9.232 -9.232 -7.447) 15.031 10.077 ( 7.765 -7.765 -3.847) 11.636 10.450 ( -3.415 3.415 -1.873) 5.180 11.012 ( -1.323 1.323 -3.134) 3.651 11.241 ( 2.846 -2.846 0.646) 4.076 11.494 ( -3.012 3.012 -11.606) 12.363 11.668 ( 0.311 -0.311 -7.979) 7.991 12.300 ( 10.271 -10.271 15.802) 21.464 12.945 ( -1.158 1.158 2.463) 2.958 13.062 ( 4.225 -4.225 -0.078) 5.975 13.417 ( -5.748 5.748 8.173) 11.527 13.442 ( -0.952 0.952 2.098) 2.493 13.786 ( -5.447 5.447 7.913) 11.044 15.410 ( 0.568 -0.568 -6.418) 6.469 15.471 ( -0.961 0.961 -4.086) 4.306 15.583 ( 2.364 -2.364 -0.312) 3.358 16.256 ( 0.881 -0.881 -9.335) 9.418 16.451 ( 0.066 -0.066 9.102) 9.102 17.313 ( -0.178 0.178 -8.731) 8.734 ======================= Grid point 23 (17/35) ======================= q-point: ( 0.56 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.713 ( 4.314 -4.314 1.133) 6.206 2.108 ( 5.971 -5.971 22.368) 23.908 2.481 ( -1.186 1.186 3.298) 3.700 2.569 ( -1.995 1.995 -1.132) 3.040 2.819 ( 6.799 -6.799 6.642) 11.687 3.262 ( -5.418 5.418 -8.873) 11.724 3.370 ( 3.875 -3.875 -1.655) 5.724 3.599 ( 0.554 -0.554 8.417) 8.454 3.843 ( 1.075 -1.075 5.150) 5.369 3.893 ( 1.233 -1.233 -10.901) 11.040 4.505 ( -2.987 2.987 -3.378) 5.409 4.701 ( -2.791 2.791 8.853) 9.693 4.922 ( -10.635 10.635 12.603) 19.622 5.129 ( 8.202 -8.202 -6.106) 13.109 5.165 ( 6.449 -6.449 5.263) 10.530 5.659 ( -2.567 2.567 -5.518) 6.606 5.696 ( 1.371 -1.371 -7.290) 7.544 6.308 ( -4.434 4.434 -8.852) 10.848 8.364 ( -7.967 7.967 -4.041) 11.970 8.906 ( -19.315 19.315 -1.334) 27.349 9.135 ( 5.405 -5.405 8.474) 11.412 9.271 ( 7.891 -7.891 5.999) 12.670 9.520 ( 11.874 -11.874 -7.928) 18.569 9.829 ( 9.220 -9.220 -3.797) 13.581 9.930 ( -3.564 3.564 17.174) 17.898 10.478 ( -2.127 2.127 -4.732) 5.607 11.028 ( -1.895 1.895 -0.277) 2.695 11.180 ( 2.894 -2.894 1.295) 4.293 11.482 ( -5.301 5.301 -7.162) 10.368 11.605 ( -1.745 1.745 -5.432) 5.967 12.251 ( 8.597 -8.597 13.065) 17.847 12.943 ( 3.590 -3.590 -3.563) 6.203 13.009 ( -1.221 1.221 3.473) 3.879 13.455 ( 0.503 -0.503 -1.056) 1.274 13.585 ( -0.710 0.710 6.069) 6.151 13.933 ( -0.837 0.837 3.369) 3.571 15.342 ( -1.220 1.220 -5.935) 6.180 15.472 ( -2.077 2.077 -1.894) 3.495 15.542 ( 2.090 -2.090 2.801) 4.072 16.180 ( -2.997 2.997 -6.758) 7.977 16.513 ( 3.644 -3.644 7.499) 9.099 17.256 ( -2.880 2.880 -6.236) 7.448 ======================= Grid point 24 (18/35) ======================= q-point: (-0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.535 ( 9.131 -9.131 -2.451) 13.143 2.066 ( 14.105 -14.105 11.208) 22.881 2.582 ( -2.721 2.721 4.241) 5.726 2.589 ( -0.254 0.254 -0.960) 1.025 2.745 ( 4.480 -4.480 3.050) 7.031 3.278 ( 2.256 -2.256 -1.578) 3.560 3.316 ( -5.996 5.996 -4.520) 9.609 3.622 ( 7.517 -7.517 6.412) 12.415 3.743 ( 1.703 -1.703 -7.173) 7.567 3.896 ( -2.072 2.072 1.367) 3.233 4.375 ( 3.704 -3.704 -8.398) 9.898 4.502 ( 9.797 -9.797 -5.049) 14.746 4.956 ( 13.364 -13.364 2.250) 19.033 5.283 ( -5.424 5.424 14.023) 15.984 5.394 ( -11.992 11.992 13.832) 21.884 5.580 ( -1.102 1.102 -10.155) 10.273 5.680 ( -6.714 6.714 -8.084) 12.470 6.397 ( -7.762 7.762 -2.183) 11.192 8.472 ( -3.534 3.534 -1.755) 5.297 8.978 ( 9.894 -9.894 -1.288) 14.051 9.055 ( 6.561 -6.561 1.733) 9.439 9.166 ( 10.992 -10.992 -4.750) 16.254 9.437 ( -15.112 15.112 2.771) 21.550 9.563 ( 8.880 -8.880 -3.448) 13.023 10.169 ( -1.548 1.548 12.922) 13.106 10.440 ( -0.790 0.790 -6.957) 7.046 11.084 ( -2.470 2.470 0.389) 3.515 11.153 ( 0.597 -0.597 1.169) 1.442 11.569 ( -6.685 6.685 -2.332) 9.738 11.624 ( -3.642 3.642 -2.175) 5.591 12.189 ( 7.904 -7.904 8.489) 14.037 12.835 ( 1.202 -1.202 -4.363) 4.682 13.073 ( -0.641 0.641 3.226) 3.351 13.399 ( 2.219 -2.219 -2.587) 4.067 13.580 ( 4.747 -4.747 1.739) 6.935 13.895 ( 5.535 -5.535 0.306) 7.834 15.343 ( -3.681 3.681 -3.281) 6.153 15.519 ( -2.795 2.795 -0.263) 3.962 15.555 ( -0.373 0.373 2.485) 2.540 16.243 ( -5.922 5.922 -0.829) 8.416 16.450 ( 5.880 -5.880 1.660) 8.480 17.305 ( -5.010 5.010 -1.891) 7.334 ======================= Grid point 25 (19/35) ======================= q-point: (-0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.274 ( 11.351 -11.351 -0.000) 16.052 1.756 ( 17.141 -17.141 -0.000) 24.242 2.534 ( 4.371 -4.371 -0.000) 6.181 2.662 ( -0.826 0.826 0.000) 1.168 2.665 ( 3.539 -3.539 -0.000) 5.004 3.263 ( -2.580 2.580 0.000) 3.649 3.290 ( 20.606 -20.606 -0.000) 29.141 3.442 ( -5.383 5.383 0.000) 7.613 3.667 ( 1.295 -1.295 -0.000) 1.832 3.925 ( 1.024 -1.024 -0.000) 1.448 4.317 ( 1.766 -1.766 -0.000) 2.497 4.353 ( -3.769 3.769 0.000) 5.330 4.596 ( 17.275 -17.275 -0.000) 24.431 5.323 ( 7.349 -7.349 -0.000) 10.393 5.668 ( -9.402 9.402 0.000) 13.297 5.752 ( -8.873 8.873 0.000) 12.548 5.816 ( -10.115 10.115 0.000) 14.305 6.578 ( -8.319 8.319 0.000) 11.765 8.478 ( 1.653 -1.653 -0.000) 2.338 8.724 ( 9.800 -9.800 -0.000) 13.860 8.898 ( 6.452 -6.452 -0.000) 9.124 8.920 ( 8.331 -8.331 -0.000) 11.782 9.274 ( 11.674 -11.674 -0.000) 16.509 9.820 ( -13.110 13.110 0.000) 18.540 10.278 ( -0.210 0.210 0.000) 0.297 10.390 ( 0.179 -0.179 -0.000) 0.254 11.143 ( -2.448 2.448 0.000) 3.462 11.172 ( -1.435 1.435 0.000) 2.030 11.717 ( -5.084 5.084 0.000) 7.190 11.720 ( -6.820 6.820 0.000) 9.645 12.063 ( 7.259 -7.259 -0.000) 10.266 12.807 ( -1.184 1.184 0.000) 1.674 13.099 ( 0.514 -0.514 -0.000) 0.727 13.312 ( 3.288 -3.288 -0.000) 4.650 13.436 ( 7.490 -7.490 -0.000) 10.593 13.715 ( 9.305 -9.305 -0.000) 13.159 15.430 ( -4.988 4.988 0.000) 7.053 15.585 ( -2.752 2.752 0.000) 3.892 15.602 ( -2.162 2.162 0.000) 3.057 16.296 ( 6.687 -6.687 -0.000) 9.456 16.418 ( -7.795 7.795 0.000) 11.024 17.418 ( -5.074 5.074 0.000) 7.176 ======================= Grid point 30 (20/35) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.662 ( -0.000 0.000 13.857) 13.857 1.662 ( -0.000 0.000 13.857) 13.857 2.486 ( 0.000 -0.000 -1.683) 1.683 2.486 ( 0.000 -0.000 -1.683) 1.683 3.099 ( -0.000 0.000 12.846) 12.846 3.196 ( -0.000 0.000 38.374) 38.374 3.440 ( -0.000 0.000 5.939) 5.939 3.844 ( 0.000 -0.000 -7.446) 7.446 3.943 ( 0.000 -0.000 -8.924) 8.924 3.943 ( 0.000 -0.000 -8.924) 8.924 4.107 ( -0.000 0.000 12.412) 12.412 4.107 ( -0.000 0.000 12.412) 12.412 4.189 ( -0.000 0.000 9.337) 9.337 5.199 ( 0.000 -0.000 -3.170) 3.170 5.788 ( 0.000 -0.000 -7.789) 7.789 5.842 ( 0.000 -0.000 -6.803) 6.803 5.842 ( 0.000 -0.000 -6.803) 6.803 6.380 ( 0.000 -0.000 -17.374) 17.374 8.005 ( 0.000 -0.000 -7.326) 7.326 8.005 ( 0.000 -0.000 -7.326) 7.326 9.323 ( -0.000 0.000 17.424) 17.424 9.415 ( -0.000 0.000 19.705) 19.705 9.415 ( -0.000 0.000 19.705) 19.705 10.170 ( 0.000 -0.000 -4.157) 4.157 10.287 ( 0.000 -0.000 -2.457) 2.457 10.287 ( 0.000 -0.000 -2.457) 2.457 10.967 ( 0.000 -0.000 -2.931) 2.931 11.308 ( -0.000 0.000 0.744) 0.744 11.416 ( 0.000 -0.000 -15.174) 15.174 11.689 ( 0.000 -0.000 -9.789) 9.789 12.817 ( -0.000 0.000 22.104) 22.104 12.912 ( -0.000 0.000 1.804) 1.804 12.912 ( -0.000 0.000 1.804) 1.804 13.414 ( -0.000 0.000 4.210) 4.210 13.414 ( -0.000 0.000 4.210) 4.210 13.495 ( -0.000 0.000 7.834) 7.834 15.448 ( 0.000 -0.000 -5.477) 5.477 15.448 ( 0.000 -0.000 -5.477) 5.477 15.633 ( 0.000 -0.000 -0.998) 0.998 16.287 ( 0.000 -0.000 -14.198) 14.198 16.441 ( -0.000 0.000 12.582) 12.582 17.320 ( 0.000 -0.000 -10.334) 10.334 ======================= Grid point 31 (21/35) ======================= q-point: ( 0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.787 ( -0.008 0.008 6.752) 6.752 1.929 ( -10.737 10.737 9.983) 18.171 2.463 ( 1.262 -1.262 1.928) 2.627 2.476 ( 0.361 -0.361 1.114) 1.225 3.176 ( 5.835 -5.835 11.362) 14.042 3.394 ( 9.102 -9.102 4.107) 13.511 3.572 ( -0.478 0.478 16.439) 16.453 3.620 ( 6.881 -6.881 -5.808) 11.333 3.897 ( -1.568 1.568 -8.924) 9.195 4.026 ( -5.656 5.656 0.279) 8.004 4.119 ( 0.649 -0.649 17.392) 17.417 4.379 ( -9.990 9.990 10.136) 17.388 4.434 ( -6.516 6.516 6.324) 11.177 5.154 ( -2.907 2.907 -9.754) 10.585 5.665 ( 7.661 -7.661 -7.475) 13.163 5.711 ( 2.123 -2.123 -0.357) 3.024 5.755 ( 0.717 -0.717 -6.370) 6.450 6.194 ( -1.015 1.015 -15.969) 16.034 7.993 ( -5.303 5.303 -5.345) 9.210 8.068 ( -11.542 11.542 -4.896) 17.041 9.427 ( 6.004 -6.004 15.868) 17.996 9.591 ( 3.843 -3.843 16.295) 17.178 9.721 ( -4.846 4.846 17.909) 19.176 9.992 ( 7.624 -7.624 -6.675) 12.681 10.181 ( 4.999 -4.999 -4.994) 8.655 10.319 ( -4.276 4.276 -5.096) 7.908 10.962 ( -1.170 1.170 -0.385) 1.699 11.278 ( -2.590 2.590 -12.710) 13.228 11.307 ( 1.422 -1.422 1.937) 2.792 11.573 ( 0.236 -0.236 -8.835) 8.841 12.726 ( 11.220 -11.220 11.045) 19.333 12.946 ( -0.993 0.993 2.099) 2.525 13.158 ( 0.835 -0.835 5.158) 5.291 13.401 ( -2.177 2.177 7.078) 7.718 13.457 ( -0.130 0.130 2.363) 2.370 13.703 ( -7.585 7.585 3.597) 11.314 15.372 ( 1.396 -1.396 -4.618) 5.022 15.400 ( -0.840 0.840 -3.985) 4.158 15.634 ( 0.802 -0.802 2.866) 3.082 16.115 ( 0.098 -0.098 -14.055) 14.055 16.594 ( 0.046 -0.046 13.031) 13.031 17.192 ( -0.099 0.099 -11.196) 11.197 ======================= Grid point 32 (22/35) ======================= q-point: ( 0.56 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.806 ( 2.352 -2.352 1.001) 3.473 2.341 ( -13.526 13.526 7.917) 20.703 2.480 ( 1.560 -1.560 6.118) 6.504 2.499 ( -0.373 0.373 2.581) 2.634 3.090 ( 9.604 -9.604 6.037) 14.863 3.138 ( 8.102 -8.102 -8.513) 14.274 3.448 ( 4.102 -4.102 -2.002) 6.136 3.723 ( 0.100 -0.100 10.199) 10.200 3.806 ( 0.643 -0.643 -7.173) 7.231 3.978 ( 4.421 -4.421 1.281) 6.382 4.405 ( -3.063 3.063 -0.211) 4.337 4.706 ( -8.489 8.489 17.406) 21.145 4.757 ( -12.937 12.937 7.151) 19.643 5.129 ( -6.068 6.068 -11.542) 14.383 5.330 ( 13.040 -13.040 -5.236) 19.170 5.663 ( 1.711 -1.711 -4.570) 5.171 5.677 ( 4.730 -4.730 3.568) 7.582 6.085 ( -4.524 4.524 -10.302) 12.127 8.117 ( -8.847 8.847 -2.621) 12.783 8.408 ( -19.881 19.881 -1.722) 28.169 9.422 ( 8.238 -8.238 11.362) 16.273 9.570 ( 9.965 -9.965 6.918) 15.699 9.681 ( 9.902 -9.902 -8.562) 16.414 9.981 ( 6.977 -6.977 -3.459) 10.456 10.036 ( -4.115 4.115 15.467) 16.526 10.335 ( -3.586 3.586 -8.243) 9.678 11.001 ( -1.104 1.104 1.756) 2.350 11.258 ( -6.020 6.020 -7.302) 11.216 11.277 ( 3.464 -3.464 2.064) 5.316 11.499 ( -1.631 1.631 -5.350) 5.826 12.600 ( 9.610 -9.610 8.222) 15.884 13.004 ( -1.832 1.832 1.802) 3.156 13.031 ( 6.953 -6.953 -2.005) 10.036 13.466 ( 0.753 -0.753 0.195) 1.082 13.603 ( -3.988 3.988 5.988) 8.226 13.888 ( -5.527 5.527 1.020) 7.882 15.289 ( 1.299 -1.299 -3.121) 3.621 15.400 ( -2.005 2.005 -1.693) 3.302 15.646 ( 2.878 -2.878 4.913) 6.380 15.998 ( -3.318 3.318 -9.620) 10.704 16.704 ( 3.394 -3.394 9.638) 10.767 17.097 ( -3.038 3.038 -8.497) 9.521 ======================= Grid point 33 (23/35) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.707 ( 6.258 -6.258 -0.000) 8.850 2.449 ( 8.909 -8.909 -0.000) 12.599 2.546 ( -2.103 2.103 0.000) 2.974 2.569 ( -0.846 0.846 0.000) 1.196 2.913 ( 7.830 -7.830 -0.000) 11.073 3.046 ( -9.450 9.450 0.000) 13.365 3.348 ( 3.881 -3.881 -0.000) 5.488 3.734 ( 1.394 -1.394 -0.000) 1.971 3.780 ( 1.647 -1.647 -0.000) 2.330 3.901 ( 1.920 -1.920 -0.000) 2.716 4.370 ( 2.120 -2.120 -0.000) 2.999 4.814 ( 13.924 -13.924 -0.000) 19.692 5.118 ( -13.416 13.416 0.000) 18.973 5.133 ( 0.472 -0.472 -0.000) 0.667 5.259 ( -11.440 11.440 0.000) 16.178 5.536 ( 5.241 -5.241 -0.000) 7.412 5.572 ( 3.448 -3.448 -0.000) 4.876 6.191 ( -8.049 8.049 0.000) 11.383 8.314 ( -8.445 8.445 0.000) 11.942 8.889 ( -19.761 19.761 0.000) 27.946 9.286 ( 9.938 -9.938 -0.000) 14.055 9.340 ( 10.377 -10.377 -0.000) 14.675 9.373 ( 10.227 -10.227 -0.000) 14.463 9.777 ( 9.068 -9.068 -0.000) 12.825 10.244 ( -2.142 2.142 0.000) 3.029 10.319 ( -2.847 2.847 0.000) 4.027 11.041 ( -1.556 1.556 0.000) 2.201 11.205 ( 3.101 -3.101 -0.000) 4.386 11.382 ( -7.489 7.489 0.000) 10.591 11.528 ( -3.103 3.103 0.000) 4.388 12.440 ( 8.769 -8.769 -0.000) 12.402 12.873 ( 4.540 -4.540 -0.000) 6.420 13.061 ( -1.837 1.837 0.000) 2.597 13.433 ( 1.800 -1.800 -0.000) 2.545 13.670 ( 1.150 -1.150 -0.000) 1.627 13.965 ( -0.175 0.175 0.000) 0.248 15.264 ( -1.111 1.111 0.000) 1.571 15.449 ( -2.791 2.791 0.000) 3.948 15.600 ( 2.699 -2.699 -0.000) 3.817 16.069 ( -6.632 6.632 0.000) 9.379 16.628 ( 6.826 -6.826 -0.000) 9.653 17.163 ( -5.622 5.622 0.000) 7.950 ======================= Grid point 40 (24/35) ======================= q-point: ( 0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.839 ( -0.000 0.000 2.337) 2.337 1.839 ( -0.000 0.000 2.337) 2.337 2.503 ( -0.000 0.000 2.065) 2.065 2.503 ( -0.000 0.000 2.065) 2.065 3.389 ( -0.000 0.000 11.795) 11.795 3.643 ( 0.000 -0.000 -9.803) 9.803 3.674 ( -0.000 0.000 11.938) 11.938 3.769 ( 0.000 -0.000 -4.588) 4.588 3.769 ( 0.000 -0.000 -4.588) 4.588 3.812 ( -0.000 0.000 7.435) 7.435 4.349 ( -0.000 0.000 6.384) 6.384 4.349 ( -0.000 0.000 6.384) 6.384 4.443 ( -0.000 0.000 18.236) 18.236 4.942 ( 0.000 -0.000 -18.586) 18.586 5.701 ( 0.000 -0.000 -4.003) 4.003 5.701 ( 0.000 -0.000 -4.003) 4.003 5.754 ( -0.000 0.000 5.429) 5.429 5.999 ( 0.000 -0.000 -14.316) 14.316 7.878 ( 0.000 -0.000 -2.992) 2.992 7.878 ( 0.000 -0.000 -2.992) 2.992 9.716 ( -0.000 0.000 15.399) 15.399 9.825 ( -0.000 0.000 14.017) 14.017 9.825 ( -0.000 0.000 14.017) 14.017 10.013 ( 0.000 -0.000 -9.667) 9.667 10.169 ( 0.000 -0.000 -7.250) 7.250 10.169 ( 0.000 -0.000 -7.250) 7.250 10.957 ( -0.000 0.000 2.658) 2.658 11.108 ( 0.000 -0.000 -10.300) 10.300 11.353 ( -0.000 0.000 3.433) 3.433 11.480 ( 0.000 -0.000 -7.490) 7.490 12.953 ( -0.000 0.000 1.204) 1.204 12.953 ( -0.000 0.000 1.204) 1.204 13.285 ( -0.000 0.000 16.759) 16.759 13.481 ( -0.000 0.000 1.451) 1.451 13.481 ( -0.000 0.000 1.451) 1.451 13.545 ( 0.000 -0.000 -4.579) 4.579 15.351 ( 0.000 -0.000 -2.371) 2.371 15.351 ( 0.000 -0.000 -2.371) 2.371 15.699 ( -0.000 0.000 7.179) 7.179 15.953 ( 0.000 -0.000 -13.579) 13.579 16.748 ( -0.000 0.000 13.341) 13.341 17.052 ( 0.000 -0.000 -12.431) 12.431 ======================= Grid point 41 (25/35) ======================= q-point: (-0.44 -0.56 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.845 ( 0.612 -0.612 -0.000) 0.865 2.017 ( -13.033 13.033 0.000) 18.431 2.514 ( 0.173 -0.173 -0.000) 0.244 2.525 ( -0.662 0.662 0.000) 0.936 3.375 ( 9.977 -9.977 -0.000) 14.110 3.413 ( 15.652 -15.652 -0.000) 22.135 3.499 ( 1.933 -1.933 -0.000) 2.734 3.765 ( -0.672 0.672 0.000) 0.950 3.796 ( 0.028 -0.028 -0.000) 0.039 3.995 ( -3.950 3.950 0.000) 5.587 4.375 ( -0.248 0.248 0.000) 0.350 4.518 ( -10.058 10.058 0.000) 14.224 4.749 ( -4.461 4.461 0.000) 6.309 4.781 ( -6.926 6.926 0.000) 9.795 5.565 ( 8.831 -8.831 -0.000) 12.489 5.667 ( 0.869 -0.869 -0.000) 1.228 5.825 ( 2.826 -2.826 -0.000) 3.997 5.895 ( -3.673 3.673 0.000) 5.194 7.927 ( -5.505 5.505 0.000) 7.785 8.008 ( -12.207 12.207 0.000) 17.263 9.727 ( 8.198 -8.198 -0.000) 11.594 9.790 ( 6.655 -6.655 -0.000) 9.411 9.837 ( 7.293 -7.293 -0.000) 10.314 10.052 ( -5.614 5.614 0.000) 7.940 10.069 ( 3.185 -3.185 -0.000) 4.504 10.160 ( -3.525 3.525 0.000) 4.986 11.010 ( -0.047 0.047 0.000) 0.066 11.069 ( -4.740 4.740 0.000) 6.703 11.373 ( 2.625 -2.625 -0.000) 3.712 11.421 ( -1.334 1.334 0.000) 1.886 12.853 ( 7.705 -7.705 -0.000) 10.897 12.975 ( -1.267 1.267 0.000) 1.791 13.225 ( 9.931 -9.931 -0.000) 14.044 13.484 ( 0.474 -0.474 -0.000) 0.671 13.531 ( -5.300 5.300 0.000) 7.495 13.709 ( -9.353 9.353 0.000) 13.227 15.313 ( 1.780 -1.780 -0.000) 2.517 15.351 ( -1.177 1.177 0.000) 1.664 15.771 ( 2.890 -2.890 -0.000) 4.088 15.840 ( -2.757 2.757 0.000) 3.899 16.869 ( 2.889 -2.889 -0.000) 4.086 16.940 ( -3.073 3.073 0.000) 4.346 ======================= Grid point 104 (26/35) ======================= q-point: ( 0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.186 ( -0.000 -1.915 24.641) 24.715 1.387 ( -0.000 13.027 20.475) 24.268 2.311 ( -0.000 9.821 17.374) 19.957 2.604 ( -0.000 4.499 -0.890) 4.586 2.662 ( -0.000 2.217 12.901) 13.090 2.856 ( -0.000 11.385 12.447) 16.869 3.378 ( 0.000 -5.739 -7.201) 9.208 3.645 ( 0.000 -11.801 -0.107) 11.801 3.707 ( -0.000 -4.036 6.930) 8.020 3.900 ( -0.000 0.331 4.209) 4.222 4.189 ( -0.000 16.083 14.611) 21.729 4.255 ( 0.000 4.471 -6.890) 8.214 4.364 ( 0.000 5.230 -8.596) 10.062 5.161 ( -0.000 4.828 9.438) 10.601 5.864 ( 0.000 -7.311 -5.898) 9.393 5.918 ( 0.000 -5.011 -5.962) 7.788 6.002 ( 0.000 -4.787 -10.631) 11.659 6.720 ( 0.000 -3.941 -12.724) 13.320 8.319 ( -0.000 9.478 -5.182) 10.802 8.354 ( -0.000 13.616 -5.906) 14.842 8.843 ( -0.000 -2.218 12.424) 12.621 8.930 ( -0.000 -2.141 18.749) 18.871 9.085 ( -0.000 6.016 17.205) 18.226 10.086 ( 0.000 -9.313 -4.932) 10.538 10.287 ( 0.000 -0.621 0.299) 0.689 10.359 ( -0.000 2.381 1.033) 2.595 11.106 ( 0.000 2.549 -6.086) 6.598 11.269 ( 0.000 -3.250 -0.047) 3.251 11.763 ( 0.000 -0.730 -12.129) 12.151 11.865 ( 0.000 -3.941 -7.276) 8.275 12.077 ( -0.000 -8.962 17.312) 19.494 12.859 ( 0.000 -2.343 -0.651) 2.432 13.127 ( -0.000 -3.632 5.450) 6.549 13.136 ( -0.000 12.627 1.905) 12.770 13.314 ( -0.000 2.104 6.878) 7.193 13.489 ( -0.000 9.639 9.836) 13.772 15.536 ( 0.000 -3.647 -5.315) 6.446 15.596 ( 0.000 0.770 -5.166) 5.224 15.666 ( 0.000 -2.270 -2.620) 3.466 16.199 ( -0.000 1.949 8.835) 9.048 16.551 ( 0.000 -3.527 -10.515) 11.091 17.503 ( 0.000 -2.243 -6.702) 7.067 ======================= Grid point 105 (27/35) ======================= q-point: ( 0.44 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.464 ( -2.882 -1.773 22.407) 22.661 1.729 ( 6.103 13.003 17.117) 22.345 2.484 ( -4.258 5.266 -2.936) 7.382 2.606 ( 2.658 3.334 -1.777) 4.619 2.777 ( 1.893 -5.132 8.598) 10.191 3.253 ( 1.023 2.217 6.478) 6.923 3.292 ( -2.642 10.394 11.470) 15.703 3.497 ( 1.182 -7.530 -2.365) 7.980 3.756 ( 0.401 -1.395 6.865) 7.017 3.964 ( -3.058 -2.472 3.134) 5.028 4.236 ( -0.287 6.135 -0.150) 6.143 4.408 ( -10.442 3.443 -2.974) 11.390 4.570 ( -0.822 17.152 12.635) 21.319 5.272 ( 6.339 3.931 4.465) 8.694 5.677 ( 8.856 -10.653 -11.479) 17.991 5.703 ( -2.211 -7.549 -7.391) 10.794 5.832 ( -2.515 -5.545 -7.240) 9.460 6.529 ( -0.465 -3.542 -12.260) 12.770 8.385 ( -0.358 11.831 -5.024) 12.859 8.560 ( -10.722 18.058 -3.245) 21.250 8.944 ( 0.920 -1.186 10.138) 10.248 9.131 ( 1.641 -1.587 18.933) 19.070 9.384 ( -3.144 5.116 18.753) 19.691 9.849 ( 1.475 -15.388 -9.464) 18.126 10.196 ( 10.610 -1.272 -1.818) 10.839 10.432 ( -5.696 1.399 -0.174) 5.868 11.072 ( -0.361 2.000 -4.966) 5.366 11.221 ( 1.266 -3.999 0.515) 4.226 11.625 ( -1.169 0.281 -11.257) 11.321 11.732 ( -0.308 -4.044 -6.772) 7.893 12.136 ( 8.140 -4.305 15.188) 17.761 12.857 ( -4.497 -2.700 0.723) 5.294 13.098 ( 5.286 -1.529 2.185) 5.920 13.320 ( -5.461 5.055 2.934) 7.999 13.448 ( -0.198 5.710 6.599) 8.729 13.724 ( -1.537 8.489 9.354) 12.725 15.438 ( -1.979 -3.908 -5.286) 6.865 15.540 ( 0.461 0.699 -5.072) 5.141 15.598 ( 1.871 -2.483 -2.002) 3.698 16.301 ( 4.568 0.361 5.370) 7.060 16.409 ( -3.297 -1.695 -5.826) 6.905 17.391 ( -0.307 -2.415 -7.273) 7.669 ======================= Grid point 106 (28/35) ======================= q-point: ( 0.56 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.697 ( 0.622 -1.277 15.416) 15.481 1.918 ( 10.778 6.605 11.554) 17.126 2.507 ( 3.216 2.998 0.128) 4.398 2.580 ( 0.225 -1.028 -1.803) 2.088 2.760 ( 6.387 -2.766 7.139) 9.971 3.287 ( -5.100 2.333 -0.347) 5.619 3.379 ( -0.095 -4.329 -3.484) 5.558 3.543 ( 1.154 3.938 3.947) 5.693 3.818 ( 0.373 2.332 3.501) 4.223 3.938 ( -3.600 -5.537 -3.935) 7.688 4.505 ( -7.600 12.027 12.397) 18.870 4.569 ( -8.796 1.124 2.284) 9.157 4.861 ( 0.764 12.462 5.758) 13.749 5.180 ( 12.435 -4.322 3.404) 13.598 5.240 ( 13.209 -12.177 -10.970) 21.050 5.666 ( -6.987 -0.422 -3.522) 7.836 5.737 ( -3.404 -3.527 -5.988) 7.738 6.385 ( -3.925 -1.801 -9.804) 10.713 8.460 ( -1.886 5.837 -3.555) 7.090 8.863 ( -10.610 8.155 -1.267) 13.442 9.076 ( -4.849 10.861 4.597) 12.752 9.260 ( 8.659 0.799 12.554) 15.272 9.474 ( 2.580 -19.871 -8.633) 21.818 9.713 ( -5.008 2.916 16.546) 17.532 9.989 ( 15.425 -1.914 -3.737) 15.986 10.494 ( -4.506 0.564 -2.092) 5.000 11.048 ( -0.540 1.075 -2.730) 2.983 11.168 ( 2.434 -2.416 1.491) 3.739 11.547 ( -4.616 0.459 -8.423) 9.616 11.642 ( -2.722 -1.778 -5.053) 6.008 12.154 ( 11.251 -1.087 13.039) 17.256 12.903 ( -4.207 -1.223 0.973) 4.488 13.038 ( 4.888 -0.419 0.759) 4.965 13.427 ( -3.612 0.748 0.291) 3.700 13.566 ( 2.766 3.397 5.361) 6.923 13.900 ( -0.182 3.577 5.050) 6.191 15.379 ( -3.973 -1.764 -4.711) 6.410 15.495 ( -1.089 0.330 -3.753) 3.921 15.533 ( 3.179 -1.317 0.829) 3.539 16.229 ( -1.235 -1.413 -5.133) 5.465 16.458 ( 2.594 1.002 6.059) 6.666 17.304 ( -2.921 -1.166 -6.202) 6.954 ======================= Grid point 114 (29/35) ======================= q-point: ( 0.44 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.734 ( -0.000 2.273 20.279) 20.406 1.799 ( -0.000 10.850 13.408) 17.248 2.388 ( 0.000 -2.718 -2.144) 3.462 2.553 ( -0.000 4.774 -1.841) 5.116 2.993 ( -0.000 -7.265 11.838) 13.889 3.322 ( -0.000 8.836 18.938) 20.898 3.330 ( 0.000 -7.844 2.136) 8.130 3.605 ( 0.000 -11.067 -3.142) 11.505 3.944 ( -0.000 -3.695 14.199) 14.672 3.983 ( 0.000 -1.095 -2.023) 2.300 4.125 ( -0.000 10.844 -2.024) 11.031 4.250 ( -0.000 6.810 3.767) 7.782 4.493 ( -0.000 16.991 9.446) 19.440 5.260 ( -0.000 5.335 -1.795) 5.629 5.707 ( 0.000 -6.512 -5.133) 8.292 5.746 ( 0.000 -7.529 -8.108) 11.065 5.770 ( 0.000 -6.250 -8.895) 10.871 6.382 ( 0.000 -0.422 -15.655) 15.660 8.180 ( -0.000 13.590 -5.820) 14.784 8.200 ( -0.000 16.048 -6.378) 17.269 9.164 ( -0.000 -9.336 14.211) 17.003 9.404 ( -0.000 -0.875 20.168) 20.187 9.520 ( -0.000 5.170 18.745) 19.445 9.949 ( 0.000 -15.413 -6.765) 16.832 10.271 ( 0.000 -0.882 -2.113) 2.290 10.344 ( 0.000 1.857 -2.735) 3.306 10.997 ( 0.000 2.231 -2.848) 3.618 11.277 ( 0.000 -2.568 1.033) 2.768 11.450 ( 0.000 2.333 -13.666) 13.863 11.669 ( 0.000 -1.815 -9.042) 9.222 12.487 ( -0.000 -12.557 16.369) 20.630 12.873 ( 0.000 -2.901 1.500) 3.266 13.211 ( -0.000 10.141 4.005) 10.903 13.239 ( 0.000 -6.904 3.690) 7.829 13.466 ( -0.000 4.928 6.579) 8.220 13.703 ( -0.000 9.686 7.265) 12.108 15.410 ( 0.000 -3.040 -4.937) 5.798 15.464 ( 0.000 1.128 -5.751) 5.860 15.616 ( 0.000 -1.374 -0.432) 1.440 16.266 ( 0.000 -1.817 -13.457) 13.579 16.453 ( -0.000 1.112 12.361) 12.411 17.309 ( 0.000 -1.053 -9.777) 9.833 ======================= Grid point 115 (30/35) ======================= q-point: ( 0.56 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.901 ( 10.472 6.863 9.360) 15.633 2.112 ( -4.116 0.225 18.549) 19.001 2.396 ( -7.706 4.542 -3.469) 9.594 2.577 ( 3.400 4.432 0.711) 5.631 2.994 ( 5.997 -7.357 9.182) 13.206 3.220 ( 2.318 -5.330 -4.184) 7.162 3.412 ( 0.524 -7.606 -4.391) 8.798 3.521 ( -7.232 -3.095 1.393) 7.989 3.934 ( 2.860 -0.037 -1.299) 3.142 3.992 ( 9.785 -1.739 8.559) 13.116 4.408 ( -4.828 15.765 11.603) 20.161 4.474 ( -12.512 2.133 7.948) 14.976 4.754 ( -1.549 13.931 4.029) 14.584 5.280 ( 2.097 7.033 -4.332) 8.522 5.421 ( 12.880 -12.225 -9.210) 20.005 5.616 ( -1.362 -6.861 -0.038) 6.995 5.664 ( -4.828 -4.715 -5.012) 8.406 6.215 ( -2.509 0.121 -13.807) 14.034 8.273 ( 1.548 16.051 -3.897) 16.589 8.476 ( -14.322 20.911 -3.077) 25.531 9.170 ( 0.068 -12.348 9.154) 15.371 9.525 ( 7.939 -6.099 7.087) 12.266 9.655 ( 3.086 -15.289 -0.662) 15.611 9.822 ( -5.226 3.374 17.465) 18.540 10.126 ( 12.564 -0.939 -4.386) 13.341 10.378 ( -6.598 1.134 -4.859) 8.273 11.008 ( 0.175 2.309 0.026) 2.316 11.253 ( 2.398 -2.730 2.435) 4.374 11.358 ( -3.889 3.082 -10.783) 11.870 11.558 ( -1.691 -1.162 -7.521) 7.795 12.486 ( 8.948 -7.101 13.405) 17.612 12.888 ( -4.897 -3.405 0.862) 6.026 13.133 ( 8.107 -1.477 0.897) 8.289 13.368 ( -6.988 -0.325 0.725) 7.033 13.615 ( 2.490 6.663 7.696) 10.480 13.880 ( -2.594 6.110 3.163) 7.353 15.328 ( -0.038 -2.148 -3.696) 4.275 15.421 ( -1.657 0.791 -4.425) 4.791 15.607 ( 2.396 -1.132 3.491) 4.382 16.105 ( -2.472 -0.870 -11.986) 12.269 16.598 ( 2.646 0.607 11.786) 12.095 17.190 ( -2.015 -0.471 -9.706) 9.924 ======================= Grid point 116 (31/35) ======================= q-point: (-0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.865 ( 17.570 6.032 0.601) 18.586 2.255 ( 0.741 -11.390 14.892) 18.763 2.523 ( -4.787 -0.388 -1.878) 5.157 2.599 ( 3.931 2.677 2.936) 5.589 2.922 ( 8.829 -2.716 5.352) 10.675 3.127 ( -6.037 5.187 -9.272) 12.220 3.313 ( -1.460 -3.503 -1.402) 4.046 3.555 ( -8.670 -5.738 -2.635) 10.726 3.907 ( 6.391 2.199 4.065) 7.887 3.953 ( 8.792 1.569 4.411) 9.961 4.470 ( 4.607 1.997 -8.678) 10.026 4.731 ( -1.051 -8.367 4.221) 9.430 4.999 ( 0.816 -4.224 2.905) 5.191 5.135 ( -5.135 7.849 8.444) 12.620 5.322 ( 2.481 8.589 1.849) 9.129 5.532 ( -4.174 -5.658 -5.637) 9.012 5.614 ( 2.415 -0.732 -4.350) 5.029 6.182 ( -9.816 3.031 -5.774) 11.784 8.401 ( -0.362 10.476 -1.280) 10.560 8.825 ( -13.732 1.184 -1.186) 13.834 9.146 ( -3.169 0.459 2.342) 3.967 9.235 ( 0.677 -14.322 -6.099) 15.582 9.565 ( 17.590 -0.246 7.876) 19.275 9.888 ( 15.077 -2.489 -4.203) 15.848 10.101 ( -4.463 1.633 14.390) 15.154 10.382 ( -4.552 0.779 -7.632) 8.921 11.035 ( -0.196 0.649 1.010) 1.217 11.218 ( 4.075 -0.668 2.122) 4.643 11.372 ( -8.854 2.567 -5.283) 10.625 11.528 ( -4.772 1.084 -3.647) 6.103 12.438 ( 11.830 -3.040 9.011) 15.179 12.872 ( -0.292 -2.848 -3.112) 4.229 13.088 ( 3.214 2.417 2.663) 4.823 13.398 ( -2.937 -2.610 -1.820) 4.330 13.689 ( 5.180 0.677 3.960) 6.555 13.956 ( -0.470 -0.135 0.309) 0.578 15.286 ( -0.891 1.047 -2.506) 2.858 15.428 ( -4.355 0.341 -1.543) 4.632 15.599 ( 4.216 -0.813 3.487) 5.531 16.068 ( -8.327 2.376 -5.816) 10.431 16.632 ( 8.693 -2.377 5.909) 10.776 17.161 ( -6.987 2.075 -4.772) 8.712 ======================= Grid point 117 (32/35) ======================= q-point: (-0.22 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.684 ( 21.857 3.363 -0.000) 22.114 2.116 ( 11.655 -15.301 -0.000) 19.234 2.483 ( -5.416 -7.505 -0.000) 9.255 2.619 ( -0.333 0.902 0.000) 0.962 2.853 ( 9.536 3.065 -0.000) 10.016 3.210 ( -3.794 1.040 0.000) 3.934 3.362 ( -2.747 9.509 0.000) 9.898 3.530 ( -1.949 -8.556 -0.000) 8.775 3.879 ( 14.764 2.747 -0.000) 15.017 3.928 ( 0.225 2.886 0.000) 2.895 4.337 ( 4.086 -1.461 -0.000) 4.339 4.439 ( 10.558 -15.477 -0.000) 18.735 4.892 ( 4.587 -15.817 -0.000) 16.469 5.427 ( 0.363 -7.812 -0.000) 7.820 5.482 ( -4.028 13.206 0.000) 13.806 5.525 ( -9.940 10.832 0.000) 14.702 5.590 ( -6.945 7.317 0.000) 10.088 6.334 ( -12.276 4.009 0.000) 12.914 8.456 ( -1.446 -2.806 -0.000) 3.157 8.694 ( -4.878 -24.217 -0.000) 24.703 9.033 ( 4.324 -4.005 -0.000) 5.894 9.378 ( 21.587 1.249 -0.000) 21.623 9.503 ( -12.535 21.513 0.000) 24.898 9.631 ( 16.984 -4.607 -0.000) 17.598 10.262 ( -1.796 0.049 0.000) 1.797 10.358 ( -3.060 0.526 0.000) 3.105 11.049 ( -2.595 -1.609 -0.000) 3.054 11.204 ( 2.502 2.842 0.000) 3.787 11.483 ( -11.079 0.614 0.000) 11.096 11.602 ( -6.236 3.576 0.000) 7.189 12.331 ( 13.719 0.488 -0.000) 13.728 12.819 ( 1.624 0.589 -0.000) 1.728 13.124 ( 1.529 3.389 0.000) 3.718 13.357 ( 0.242 -4.077 -0.000) 4.084 13.606 ( 7.305 -5.077 -0.000) 8.896 13.892 ( 5.023 -6.058 -0.000) 7.870 15.325 ( -3.426 3.682 0.000) 5.029 15.482 ( -5.380 0.035 0.000) 5.380 15.584 ( 1.232 0.873 0.000) 1.510 16.197 ( -10.849 4.214 0.000) 11.639 16.505 ( 10.758 -3.627 -0.000) 11.353 17.263 ( -8.163 3.021 0.000) 8.704 ======================= Grid point 124 (33/35) ======================= q-point: ( 0.56 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.981 ( 0.000 10.883 3.299) 11.371 2.008 ( 0.000 12.693 2.284) 12.897 2.437 ( 0.000 -5.890 7.143) 9.258 2.546 ( 0.000 3.279 -0.613) 3.335 3.252 ( 0.000 -9.246 10.162) 13.739 3.379 ( 0.000 -13.207 0.348) 13.212 3.468 ( 0.000 -9.888 -1.895) 10.068 3.502 ( 0.000 -10.960 -5.862) 12.430 3.948 ( 0.000 5.599 3.872) 6.807 4.085 ( 0.000 5.858 -3.669) 6.912 4.401 ( 0.000 8.291 14.866) 17.021 4.425 ( 0.000 4.538 6.557) 7.974 4.646 ( 0.000 12.980 10.066) 16.425 5.051 ( 0.000 8.826 -15.960) 18.238 5.586 ( -0.000 -8.788 -4.244) 9.759 5.596 ( -0.000 -8.052 -4.951) 9.452 5.742 ( -0.000 -1.497 8.159) 8.295 6.022 ( -0.000 1.060 -14.480) 14.519 8.080 ( 0.000 16.075 -2.232) 16.229 8.087 ( 0.000 16.965 -2.827) 17.199 9.478 ( 0.000 -16.097 12.224) 20.212 9.710 ( 0.000 -15.064 -4.616) 15.755 9.875 ( 0.000 -3.338 9.888) 10.436 9.908 ( 0.000 3.641 13.007) 13.507 10.169 ( 0.000 0.022 -6.367) 6.367 10.219 ( 0.000 1.975 -7.768) 8.015 10.999 ( 0.000 3.061 3.510) 4.657 11.164 ( 0.000 3.800 -10.200) 10.885 11.332 ( 0.000 -1.617 3.971) 4.287 11.468 ( 0.000 -0.966 -7.567) 7.628 12.788 ( 0.000 -9.535 8.741) 12.935 12.894 ( 0.000 -4.361 -0.841) 4.441 13.285 ( 0.000 0.360 1.751) 1.787 13.292 ( 0.000 -6.600 0.951) 6.669 13.638 ( 0.000 8.924 7.818) 11.864 13.771 ( 0.000 9.352 -2.006) 9.564 15.330 ( 0.000 -1.611 -1.471) 2.182 15.352 ( 0.000 0.126 -3.269) 3.271 15.694 ( 0.000 -0.332 7.525) 7.532 15.947 ( 0.000 -0.505 -13.180) 13.189 16.755 ( 0.000 0.551 13.120) 13.131 17.052 ( 0.000 -0.103 -12.063) 12.063 ======================= Grid point 125 (34/35) ======================= q-point: (-0.33 -0.56 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.968 ( 15.204 9.602 0.000) 17.982 2.342 ( -13.644 9.832 0.000) 16.817 2.507 ( -2.890 0.715 0.000) 2.977 2.514 ( -2.410 -2.754 -0.000) 3.660 3.123 ( 14.109 -6.734 -0.000) 15.633 3.139 ( 10.064 -8.241 -0.000) 13.007 3.339 ( -4.955 -8.662 -0.000) 9.979 3.488 ( -14.191 -10.082 -0.000) 17.408 4.018 ( 8.485 6.640 0.000) 10.774 4.029 ( 6.661 0.225 -0.000) 6.665 4.448 ( 4.920 3.577 0.000) 6.083 4.676 ( -14.808 2.548 0.000) 15.026 4.996 ( -2.460 14.183 0.000) 14.395 5.030 ( -6.657 12.818 0.000) 14.443 5.303 ( 13.156 -12.609 -0.000) 18.223 5.547 ( -6.125 -8.479 -0.000) 10.459 5.749 ( 10.233 -3.182 -0.000) 10.716 5.979 ( -9.586 2.995 0.000) 10.043 8.225 ( 2.261 17.724 0.000) 17.867 8.438 ( -15.551 21.797 0.000) 26.776 9.367 ( 1.182 -21.347 -0.000) 21.379 9.388 ( 0.302 -19.059 -0.000) 19.062 9.828 ( 16.680 0.529 -0.000) 16.688 10.017 ( 8.009 -1.406 -0.000) 8.132 10.140 ( -6.012 2.103 0.000) 6.369 10.222 ( -5.555 1.774 0.000) 5.831 11.048 ( 3.090 2.182 0.000) 3.783 11.187 ( -8.101 4.343 0.000) 9.192 11.312 ( 5.410 -2.165 -0.000) 5.827 11.436 ( -4.837 0.126 0.000) 4.839 12.679 ( 10.366 -5.771 -0.000) 11.865 12.877 ( -5.675 -6.008 -0.000) 8.265 13.147 ( 9.372 0.912 -0.000) 9.416 13.369 ( -7.599 -3.831 -0.000) 8.510 13.741 ( 5.620 6.141 0.000) 8.324 13.888 ( -5.771 5.009 0.000) 7.642 15.282 ( 2.505 -0.625 -0.000) 2.582 15.364 ( -4.056 0.019 0.000) 4.056 15.715 ( 6.815 -1.796 -0.000) 7.048 15.895 ( -8.033 1.898 0.000) 8.254 16.811 ( 8.421 -2.007 -0.000) 8.657 17.004 ( -7.785 2.238 0.000) 8.100 ======================= Grid point 209 (35/35) ======================= q-point: ( 0.67 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.212 ( -0.000 -8.560 21.683) 23.311 2.259 ( 0.000 10.917 2.790) 11.268 2.347 ( -0.000 10.052 -5.077) 11.261 2.601 ( 0.000 -0.774 -7.751) 7.789 3.076 ( -0.000 -3.648 9.122) 9.824 3.147 ( 0.000 -6.706 3.376) 7.508 3.262 ( -0.000 -5.317 -6.092) 8.086 3.360 ( -0.000 0.607 -10.558) 10.576 4.019 ( -0.000 1.251 7.127) 7.236 4.111 ( -0.000 -1.717 2.918) 3.386 4.490 ( -0.000 0.460 6.983) 6.998 4.624 ( 0.000 7.254 -2.896) 7.811 4.967 ( -0.000 13.745 12.702) 18.715 5.300 ( 0.000 9.042 -11.315) 14.484 5.335 ( 0.000 -9.862 -4.911) 11.017 5.346 ( -0.000 -12.814 -5.543) 13.961 5.711 ( -0.000 -0.276 12.584) 12.587 6.025 ( 0.000 -0.907 -13.699) 13.729 8.465 ( -0.000 7.984 2.641) 8.410 8.569 ( -0.000 18.969 -5.512) 19.754 9.116 ( 0.000 -6.568 3.536) 7.459 9.242 ( -0.000 -18.807 -8.072) 20.466 9.843 ( -0.000 -0.760 16.126) 16.144 9.977 ( -0.000 2.277 10.503) 10.747 10.166 ( 0.000 -0.408 -5.837) 5.852 10.243 ( 0.000 0.063 -6.802) 6.803 11.062 ( 0.000 1.482 4.106) 4.365 11.231 ( 0.000 0.976 -9.750) 9.798 11.295 ( -0.000 -0.928 5.340) 5.420 11.444 ( -0.000 -0.847 -6.967) 7.019 12.635 ( -0.000 -2.522 11.192) 11.473 12.814 ( 0.000 -1.007 -3.603) 3.741 13.190 ( -0.000 -2.748 4.538) 5.306 13.307 ( -0.000 1.621 -4.321) 4.615 13.784 ( -0.000 2.572 7.521) 7.949 13.918 ( 0.000 2.683 -2.946) 3.985 15.291 ( -0.000 -1.318 0.749) 1.516 15.358 ( -0.000 0.374 -4.640) 4.655 15.691 ( -0.000 0.288 7.965) 7.971 15.929 ( -0.000 -1.075 -11.554) 11.604 16.774 ( -0.000 1.155 11.846) 11.902 17.041 ( -0.000 -0.944 -10.690) 10.732 =================== 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 3/30618 10.0 4979.075 4979.075 4979.075 0.000 -0.000 -0.000 3/30618 20.0 915.159 915.159 915.159 0.000 -0.000 -0.000 3/30618 30.0 342.530 342.530 342.530 0.000 -0.000 -0.000 3/30618 40.0 186.364 186.364 186.364 0.000 -0.000 -0.000 3/30618 50.0 122.611 122.611 122.611 0.000 -0.000 -0.000 3/30618 60.0 89.292 89.292 89.292 0.000 -0.000 -0.000 3/30618 70.0 69.011 69.011 69.011 0.000 -0.000 -0.000 3/30618 80.0 55.464 55.464 55.464 0.000 -0.000 -0.000 3/30618 90.0 45.872 45.872 45.872 0.000 -0.000 -0.000 3/30618 100.0 38.803 38.803 38.803 0.000 -0.000 -0.000 3/30618 110.0 33.434 33.434 33.434 0.000 -0.000 -0.000 3/30618 120.0 29.257 29.257 29.257 0.000 -0.000 -0.000 3/30618 130.0 25.939 25.939 25.939 0.000 -0.000 -0.000 3/30618 140.0 23.256 23.256 23.256 0.000 -0.000 -0.000 3/30618 150.0 21.052 21.052 21.052 0.000 -0.000 -0.000 3/30618 160.0 19.216 19.216 19.216 0.000 -0.000 -0.000 3/30618 170.0 17.667 17.667 17.667 0.000 -0.000 -0.000 3/30618 180.0 16.346 16.346 16.346 0.000 -0.000 -0.000 3/30618 190.0 15.207 15.207 15.207 0.000 -0.000 -0.000 3/30618 200.0 14.217 14.217 14.217 0.000 -0.000 -0.000 3/30618 210.0 13.348 13.348 13.348 0.000 -0.000 -0.000 3/30618 220.0 12.581 12.581 12.581 0.000 -0.000 -0.000 3/30618 230.0 11.898 11.898 11.898 0.000 -0.000 -0.000 3/30618 240.0 11.287 11.287 11.287 0.000 -0.000 -0.000 3/30618 250.0 10.737 10.737 10.737 0.000 -0.000 -0.000 3/30618 260.0 10.239 10.239 10.239 0.000 -0.000 -0.000 3/30618 270.0 9.786 9.786 9.786 0.000 -0.000 -0.000 3/30618 280.0 9.373 9.373 9.373 0.000 -0.000 -0.000 3/30618 290.0 8.995 8.995 8.995 0.000 -0.000 -0.000 3/30618 300.0 8.646 8.646 8.646 0.000 -0.000 -0.000 3/30618 310.0 8.324 8.324 8.324 0.000 -0.000 -0.000 3/30618 320.0 8.027 8.027 8.027 0.000 -0.000 -0.000 3/30618 330.0 7.750 7.750 7.750 0.000 -0.000 -0.000 3/30618 340.0 7.492 7.492 7.492 0.000 -0.000 -0.000 3/30618 350.0 7.252 7.252 7.252 0.000 -0.000 -0.000 3/30618 360.0 7.026 7.026 7.026 0.000 -0.000 -0.000 3/30618 370.0 6.815 6.815 6.815 0.000 -0.000 -0.000 3/30618 380.0 6.617 6.617 6.617 0.000 -0.000 -0.000 3/30618 390.0 6.430 6.430 6.430 0.000 -0.000 -0.000 3/30618 400.0 6.253 6.253 6.253 0.000 -0.000 -0.000 3/30618 410.0 6.087 6.087 6.087 0.000 -0.000 -0.000 3/30618 420.0 5.929 5.929 5.929 0.000 -0.000 -0.000 3/30618 430.0 5.779 5.779 5.779 0.000 -0.000 -0.000 3/30618 440.0 5.637 5.637 5.637 0.000 -0.000 -0.000 3/30618 450.0 5.502 5.502 5.502 0.000 -0.000 -0.000 3/30618 460.0 5.374 5.374 5.374 0.000 -0.000 -0.000 3/30618 470.0 5.251 5.251 5.251 0.000 -0.000 -0.000 3/30618 480.0 5.134 5.134 5.134 0.000 -0.000 -0.000 3/30618 490.0 5.022 5.022 5.022 0.000 -0.000 -0.000 3/30618 500.0 4.915 4.915 4.915 0.000 -0.000 -0.000 3/30618 510.0 4.813 4.813 4.813 0.000 -0.000 -0.000 3/30618 520.0 4.715 4.715 4.715 0.000 -0.000 -0.000 3/30618 530.0 4.621 4.621 4.621 0.000 -0.000 -0.000 3/30618 540.0 4.531 4.531 4.531 0.000 -0.000 -0.000 3/30618 550.0 4.444 4.444 4.444 0.000 -0.000 -0.000 3/30618 560.0 4.360 4.360 4.360 0.000 -0.000 -0.000 3/30618 570.0 4.280 4.280 4.280 0.000 -0.000 -0.000 3/30618 580.0 4.203 4.203 4.203 0.000 -0.000 -0.000 3/30618 590.0 4.128 4.128 4.128 0.000 -0.000 -0.000 3/30618 600.0 4.056 4.056 4.056 0.000 -0.000 -0.000 3/30618 610.0 3.987 3.987 3.987 0.000 -0.000 -0.000 3/30618 620.0 3.920 3.920 3.920 0.000 -0.000 -0.000 3/30618 630.0 3.855 3.855 3.855 0.000 -0.000 -0.000 3/30618 640.0 3.792 3.792 3.792 0.000 -0.000 -0.000 3/30618 650.0 3.732 3.732 3.732 0.000 -0.000 -0.000 3/30618 660.0 3.673 3.673 3.673 0.000 -0.000 -0.000 3/30618 670.0 3.616 3.616 3.616 0.000 -0.000 -0.000 3/30618 680.0 3.561 3.561 3.561 0.000 -0.000 -0.000 3/30618 690.0 3.508 3.508 3.508 0.000 -0.000 -0.000 3/30618 700.0 3.456 3.456 3.456 0.000 -0.000 -0.000 3/30618 710.0 3.406 3.406 3.406 0.000 -0.000 -0.000 3/30618 720.0 3.357 3.357 3.357 0.000 -0.000 -0.000 3/30618 730.0 3.310 3.310 3.310 0.000 -0.000 -0.000 3/30618 740.0 3.264 3.264 3.264 0.000 -0.000 -0.000 3/30618 750.0 3.219 3.219 3.219 0.000 -0.000 -0.000 3/30618 760.0 3.175 3.175 3.175 0.000 -0.000 -0.000 3/30618 770.0 3.133 3.133 3.133 0.000 -0.000 -0.000 3/30618 780.0 3.092 3.092 3.092 0.000 -0.000 -0.000 3/30618 790.0 3.051 3.051 3.051 0.000 -0.000 -0.000 3/30618 800.0 3.012 3.012 3.012 0.000 -0.000 -0.000 3/30618 810.0 2.974 2.974 2.974 0.000 -0.000 -0.000 3/30618 820.0 2.937 2.937 2.937 0.000 -0.000 -0.000 3/30618 830.0 2.901 2.901 2.901 0.000 -0.000 -0.000 3/30618 840.0 2.865 2.865 2.865 0.000 -0.000 -0.000 3/30618 850.0 2.831 2.831 2.831 0.000 -0.000 -0.000 3/30618 860.0 2.797 2.797 2.797 0.000 -0.000 -0.000 3/30618 870.0 2.764 2.764 2.764 0.000 -0.000 -0.000 3/30618 880.0 2.732 2.732 2.732 0.000 -0.000 -0.000 3/30618 890.0 2.701 2.701 2.701 0.000 -0.000 -0.000 3/30618 900.0 2.670 2.670 2.670 0.000 -0.000 -0.000 3/30618 910.0 2.641 2.641 2.641 0.000 -0.000 -0.000 3/30618 920.0 2.611 2.611 2.611 0.000 -0.000 -0.000 3/30618 930.0 2.583 2.583 2.583 0.000 -0.000 -0.000 3/30618 940.0 2.555 2.555 2.555 0.000 -0.000 -0.000 3/30618 950.0 2.527 2.527 2.527 0.000 -0.000 -0.000 3/30618 960.0 2.500 2.500 2.500 0.000 -0.000 -0.000 3/30618 970.0 2.474 2.474 2.474 0.000 -0.000 -0.000 3/30618 980.0 2.449 2.449 2.449 0.000 -0.000 -0.000 3/30618 990.0 2.423 2.423 2.423 0.000 -0.000 -0.000 3/30618 1000.0 2.399 2.399 2.399 0.000 -0.000 -0.000 3/30618 Thermal conductivity related properties were written into "kappa-m999.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 00:00:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|