----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 23:06:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [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 5.038628594999999 5.038628594999999 b 5.038628594999999 0.000000000000000 5.038628594999999 c 5.038628594999999 5.038628594999999 0.000000000000000 Atomic positions (fractional): *1 Sr 0.75000000000000 0.75000000000000 0.75000000000000 87.620 2 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 *3 Nd 0.12500000000000 0.12500000000000 0.62500000000000 144.242 4 Nd 0.12500000000000 0.62500000000000 0.12500000000000 144.242 5 Nd 0.12500000000000 0.12500000000000 0.12500000000000 144.242 6 Nd 0.62500000000000 0.12500000000000 0.12500000000000 144.242 *7 O 0.33119881473770 0.88960039508743 0.88960039508743 15.999 8 O 0.88960039508743 0.88960039508743 0.88960039508743 15.999 9 O 0.88960039508743 0.33119881473770 0.88960039508743 15.999 10 O 0.36039960491257 0.36039960491257 0.91880118526230 15.999 11 O 0.88960039508743 0.88960039508743 0.33119881473770 15.999 12 O 0.36039960491257 0.91880118526230 0.36039960491257 15.999 13 O 0.36039960491257 0.36039960491257 0.36039960491257 15.999 14 O 0.91880118526230 0.36039960491257 0.36039960491257 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.077257189999997 0.000000000000000 0.000000000000000 b 0.000000000000000 10.077257189999997 0.000000000000000 c 0.000000000000000 0.000000000000000 10.077257189999997 Atomic positions (fractional): *1 Sr 0.25000000000000 0.25000000000000 0.75000000000000 87.620 > 1 2 Sr 0.50000000000000 0.00000000000000 0.00000000000000 87.620 > 2 3 Sr 0.25000000000000 0.75000000000000 0.25000000000000 87.620 > 1 4 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 > 2 5 Sr 0.75000000000000 0.25000000000000 0.25000000000000 87.620 > 1 6 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 2 7 Sr 0.75000000000000 0.75000000000000 0.75000000000000 87.620 > 1 8 Sr 0.00000000000000 0.50000000000000 0.00000000000000 87.620 > 2 *9 Nd 0.37500000000000 0.87500000000000 0.62500000000000 144.242 > 3 10 Nd 0.37500000000000 0.62500000000000 0.87500000000000 144.242 > 4 11 Nd 0.12500000000000 0.62500000000000 0.62500000000000 144.242 > 5 12 Nd 0.12500000000000 0.87500000000000 0.87500000000000 144.242 > 6 13 Nd 0.37500000000000 0.37500000000000 0.12500000000000 144.242 > 3 14 Nd 0.37500000000000 0.12500000000000 0.37500000000000 144.242 > 4 15 Nd 0.12500000000000 0.12500000000000 0.12500000000000 144.242 > 5 16 Nd 0.12500000000000 0.37500000000000 0.37500000000000 144.242 > 6 17 Nd 0.87500000000000 0.87500000000000 0.12500000000000 144.242 > 3 18 Nd 0.87500000000000 0.62500000000000 0.37500000000000 144.242 > 4 19 Nd 0.62500000000000 0.62500000000000 0.12500000000000 144.242 > 5 20 Nd 0.62500000000000 0.87500000000000 0.37500000000000 144.242 > 6 21 Nd 0.87500000000000 0.37500000000000 0.62500000000000 144.242 > 3 22 Nd 0.87500000000000 0.12500000000000 0.87500000000000 144.242 > 4 23 Nd 0.62500000000000 0.12500000000000 0.62500000000000 144.242 > 5 24 Nd 0.62500000000000 0.37500000000000 0.87500000000000 144.242 > 6 *25 O 0.38960039508743 0.11039960491257 0.61039960491257 15.999 > 7 26 O 0.38960039508743 0.38960039508743 0.88960039508743 15.999 > 8 27 O 0.11039960491257 0.38960039508743 0.61039960491257 15.999 > 9 28 O 0.63960039508743 0.13960039508743 0.86039960491257 15.999 > 10 29 O 0.11039960491257 0.11039960491257 0.88960039508743 15.999 > 11 30 O 0.13960039508743 0.86039960491257 0.63960039508743 15.999 > 12 31 O 0.36039960491257 0.86039960491257 0.86039960491257 15.999 > 13 32 O 0.86039960491257 0.13960039508743 0.63960039508743 15.999 > 14 33 O 0.38960039508743 0.61039960491257 0.11039960491257 15.999 > 7 34 O 0.38960039508743 0.88960039508743 0.38960039508743 15.999 > 8 35 O 0.11039960491257 0.88960039508743 0.11039960491257 15.999 > 9 36 O 0.63960039508743 0.63960039508743 0.36039960491257 15.999 > 10 37 O 0.11039960491257 0.61039960491257 0.38960039508743 15.999 > 11 38 O 0.13960039508743 0.36039960491257 0.13960039508743 15.999 > 12 39 O 0.36039960491257 0.36039960491257 0.36039960491257 15.999 > 13 40 O 0.86039960491257 0.63960039508743 0.13960039508743 15.999 > 14 41 O 0.88960039508743 0.11039960491257 0.11039960491257 15.999 > 7 42 O 0.88960039508743 0.38960039508743 0.38960039508743 15.999 > 8 43 O 0.61039960491257 0.38960039508743 0.11039960491257 15.999 > 9 44 O 0.13960039508743 0.13960039508743 0.36039960491257 15.999 > 10 45 O 0.61039960491257 0.11039960491257 0.38960039508743 15.999 > 11 46 O 0.63960039508743 0.86039960491257 0.13960039508743 15.999 > 12 47 O 0.86039960491257 0.86039960491257 0.36039960491257 15.999 > 13 48 O 0.36039960491257 0.13960039508743 0.13960039508743 15.999 > 14 49 O 0.88960039508743 0.61039960491257 0.61039960491257 15.999 > 7 50 O 0.88960039508743 0.88960039508743 0.88960039508743 15.999 > 8 51 O 0.61039960491257 0.88960039508743 0.61039960491257 15.999 > 9 52 O 0.13960039508743 0.63960039508743 0.86039960491257 15.999 > 10 53 O 0.61039960491257 0.61039960491257 0.88960039508743 15.999 > 11 54 O 0.63960039508743 0.36039960491257 0.63960039508743 15.999 > 12 55 O 0.86039960491257 0.36039960491257 0.86039960491257 15.999 > 13 56 O 0.36039960491257 0.63960039508743 0.63960039508743 15.999 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.077257189999997 0.000000000000000 0.000000000000000 b 0.000000000000000 10.077257189999997 0.000000000000000 c 0.000000000000000 0.000000000000000 10.077257189999997 Atomic positions (fractional): *1 Sr 0.25000000000000 0.25000000000000 0.75000000000000 87.620 > 1 2 Sr 0.50000000000000 0.00000000000000 0.00000000000000 87.620 > 2 3 Sr 0.25000000000000 0.75000000000000 0.25000000000000 87.620 > 1 4 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 > 2 5 Sr 0.75000000000000 0.25000000000000 0.25000000000000 87.620 > 1 6 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 2 7 Sr 0.75000000000000 0.75000000000000 0.75000000000000 87.620 > 1 8 Sr 0.00000000000000 0.50000000000000 0.00000000000000 87.620 > 2 *9 Nd 0.37500000000000 0.87500000000000 0.62500000000000 144.242 > 3 10 Nd 0.37500000000000 0.62500000000000 0.87500000000000 144.242 > 4 11 Nd 0.12500000000000 0.62500000000000 0.62500000000000 144.242 > 5 12 Nd 0.12500000000000 0.87500000000000 0.87500000000000 144.242 > 6 13 Nd 0.37500000000000 0.37500000000000 0.12500000000000 144.242 > 3 14 Nd 0.37500000000000 0.12500000000000 0.37500000000000 144.242 > 4 15 Nd 0.12500000000000 0.12500000000000 0.12500000000000 144.242 > 5 16 Nd 0.12500000000000 0.37500000000000 0.37500000000000 144.242 > 6 17 Nd 0.87500000000000 0.87500000000000 0.12500000000000 144.242 > 3 18 Nd 0.87500000000000 0.62500000000000 0.37500000000000 144.242 > 4 19 Nd 0.62500000000000 0.62500000000000 0.12500000000000 144.242 > 5 20 Nd 0.62500000000000 0.87500000000000 0.37500000000000 144.242 > 6 21 Nd 0.87500000000000 0.37500000000000 0.62500000000000 144.242 > 3 22 Nd 0.87500000000000 0.12500000000000 0.87500000000000 144.242 > 4 23 Nd 0.62500000000000 0.12500000000000 0.62500000000000 144.242 > 5 24 Nd 0.62500000000000 0.37500000000000 0.87500000000000 144.242 > 6 *25 O 0.38960039508743 0.11039960491257 0.61039960491257 15.999 > 7 26 O 0.38960039508743 0.38960039508743 0.88960039508743 15.999 > 8 27 O 0.11039960491257 0.38960039508743 0.61039960491257 15.999 > 9 28 O 0.63960039508743 0.13960039508743 0.86039960491257 15.999 > 10 29 O 0.11039960491257 0.11039960491257 0.88960039508743 15.999 > 11 30 O 0.13960039508743 0.86039960491257 0.63960039508743 15.999 > 12 31 O 0.36039960491257 0.86039960491257 0.86039960491257 15.999 > 13 32 O 0.86039960491257 0.13960039508743 0.63960039508743 15.999 > 14 33 O 0.38960039508743 0.61039960491257 0.11039960491257 15.999 > 7 34 O 0.38960039508743 0.88960039508743 0.38960039508743 15.999 > 8 35 O 0.11039960491257 0.88960039508743 0.11039960491257 15.999 > 9 36 O 0.63960039508743 0.63960039508743 0.36039960491257 15.999 > 10 37 O 0.11039960491257 0.61039960491257 0.38960039508743 15.999 > 11 38 O 0.13960039508743 0.36039960491257 0.13960039508743 15.999 > 12 39 O 0.36039960491257 0.36039960491257 0.36039960491257 15.999 > 13 40 O 0.86039960491257 0.63960039508743 0.13960039508743 15.999 > 14 41 O 0.88960039508743 0.11039960491257 0.11039960491257 15.999 > 7 42 O 0.88960039508743 0.38960039508743 0.38960039508743 15.999 > 8 43 O 0.61039960491257 0.38960039508743 0.11039960491257 15.999 > 9 44 O 0.13960039508743 0.13960039508743 0.36039960491257 15.999 > 10 45 O 0.61039960491257 0.11039960491257 0.38960039508743 15.999 > 11 46 O 0.63960039508743 0.86039960491257 0.13960039508743 15.999 > 12 47 O 0.86039960491257 0.86039960491257 0.36039960491257 15.999 > 13 48 O 0.36039960491257 0.13960039508743 0.13960039508743 15.999 > 14 49 O 0.88960039508743 0.61039960491257 0.61039960491257 15.999 > 7 50 O 0.88960039508743 0.88960039508743 0.88960039508743 15.999 > 8 51 O 0.61039960491257 0.88960039508743 0.61039960491257 15.999 > 9 52 O 0.13960039508743 0.63960039508743 0.86039960491257 15.999 > 10 53 O 0.61039960491257 0.61039960491257 0.88960039508743 15.999 > 11 54 O 0.63960039508743 0.36039960491257 0.63960039508743 15.999 > 12 55 O 0.86039960491257 0.36039960491257 0.86039960491257 15.999 > 13 56 O 0.36039960491257 0.63960039508743 0.63960039508743 15.999 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9467871 0.0000000 0.0000000 0.0000000 3.9467871 0.0000000 0.0000000 0.0000000 3.9467871 -------------------------- Born effective charges -------------------------- 1 Sr 2.5078174 0.0000000 0.0000000 0.0000000 2.5078174 0.0000000 0.0000000 0.0000000 2.5078174 2 Sr 2.5078174 0.0000000 0.0000000 0.0000000 2.5078174 0.0000000 0.0000000 0.0000000 2.5078174 3 Nd 3.7902699 0.7002774 -0.7002774 0.7002774 3.7902699 -0.7002774 -0.7002774 -0.7002774 3.7902699 4 Nd 3.7902699 -0.7002774 0.7002774 -0.7002774 3.7902699 -0.7002774 0.7002774 -0.7002774 3.7902699 5 Nd 3.7902699 0.7002774 0.7002774 0.7002774 3.7902699 0.7002774 0.7002774 0.7002774 3.7902699 6 Nd 3.7902699 -0.7002774 -0.7002774 -0.7002774 3.7902699 0.7002774 -0.7002774 0.7002774 3.7902699 7 O -2.5220893 -0.0641597 -0.0641597 -0.0641597 -2.5220893 0.0641597 -0.0641597 0.0641597 -2.5220893 8 O -2.5220893 0.0641597 0.0641597 0.0641597 -2.5220893 0.0641597 0.0641597 0.0641597 -2.5220893 9 O -2.5220893 -0.0641597 0.0641597 -0.0641597 -2.5220893 -0.0641597 0.0641597 -0.0641597 -2.5220893 10 O -2.5220893 0.0641597 -0.0641597 0.0641597 -2.5220893 -0.0641597 -0.0641597 -0.0641597 -2.5220893 11 O -2.5220893 0.0641597 -0.0641597 0.0641597 -2.5220893 -0.0641597 -0.0641597 -0.0641597 -2.5220893 12 O -2.5220893 -0.0641597 0.0641597 -0.0641597 -2.5220893 -0.0641597 0.0641597 -0.0641597 -2.5220893 13 O -2.5220893 0.0641597 0.0641597 0.0641597 -2.5220893 0.0641597 0.0641597 0.0641597 -2.5220893 14 O -2.5220893 -0.0641597 -0.0641597 -0.0641597 -2.5220893 0.0641597 -0.0641597 0.0641597 -2.5220893 ---------------------------------------------------------------------------- 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: 0.017 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.019 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) 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 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 23:06:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:06:06]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [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 5.038628594999999 5.038628594999999 b 5.038628594999999 0.000000000000000 5.038628594999999 c 5.038628594999999 5.038628594999999 0.000000000000000 Atomic positions (fractional): 1 Sr 0.75000000000000 0.75000000000000 0.75000000000000 87.620 2 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 3 Nd 0.12500000000000 0.12500000000000 0.62500000000000 144.242 4 Nd 0.12500000000000 0.62500000000000 0.12500000000000 144.242 5 Nd 0.12500000000000 0.12500000000000 0.12500000000000 144.242 6 Nd 0.62500000000000 0.12500000000000 0.12500000000000 144.242 7 O 0.33119881473770 0.88960039508743 0.88960039508743 15.999 8 O 0.88960039508743 0.88960039508743 0.88960039508743 15.999 9 O 0.88960039508743 0.33119881473770 0.88960039508743 15.999 10 O 0.36039960491257 0.36039960491257 0.91880118526230 15.999 11 O 0.88960039508743 0.88960039508743 0.33119881473770 15.999 12 O 0.36039960491257 0.91880118526230 0.36039960491257 15.999 13 O 0.36039960491257 0.36039960491257 0.36039960491257 15.999 14 O 0.91880118526230 0.36039960491257 0.36039960491257 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.077257189999997 0.000000000000000 0.000000000000000 b 0.000000000000000 10.077257189999997 0.000000000000000 c 0.000000000000000 0.000000000000000 10.077257189999997 Atomic positions (fractional): 1 Sr 0.25000000000000 0.25000000000000 0.75000000000000 87.620 > 1 2 Sr 0.50000000000000 0.00000000000000 0.00000000000000 87.620 > 2 3 Sr 0.25000000000000 0.75000000000000 0.25000000000000 87.620 > 1 4 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 > 2 5 Sr 0.75000000000000 0.25000000000000 0.25000000000000 87.620 > 1 6 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 2 7 Sr 0.75000000000000 0.75000000000000 0.75000000000000 87.620 > 1 8 Sr 0.00000000000000 0.50000000000000 0.00000000000000 87.620 > 2 9 Nd 0.37500000000000 0.87500000000000 0.62500000000000 144.242 > 9 10 Nd 0.37500000000000 0.62500000000000 0.87500000000000 144.242 > 10 11 Nd 0.12500000000000 0.62500000000000 0.62500000000000 144.242 > 11 12 Nd 0.12500000000000 0.87500000000000 0.87500000000000 144.242 > 12 13 Nd 0.37500000000000 0.37500000000000 0.12500000000000 144.242 > 9 14 Nd 0.37500000000000 0.12500000000000 0.37500000000000 144.242 > 10 15 Nd 0.12500000000000 0.12500000000000 0.12500000000000 144.242 > 11 16 Nd 0.12500000000000 0.37500000000000 0.37500000000000 144.242 > 12 17 Nd 0.87500000000000 0.87500000000000 0.12500000000000 144.242 > 9 18 Nd 0.87500000000000 0.62500000000000 0.37500000000000 144.242 > 10 19 Nd 0.62500000000000 0.62500000000000 0.12500000000000 144.242 > 11 20 Nd 0.62500000000000 0.87500000000000 0.37500000000000 144.242 > 12 21 Nd 0.87500000000000 0.37500000000000 0.62500000000000 144.242 > 9 22 Nd 0.87500000000000 0.12500000000000 0.87500000000000 144.242 > 10 23 Nd 0.62500000000000 0.12500000000000 0.62500000000000 144.242 > 11 24 Nd 0.62500000000000 0.37500000000000 0.87500000000000 144.242 > 12 25 O 0.38960039508743 0.11039960491257 0.61039960491257 15.999 > 25 26 O 0.38960039508743 0.38960039508743 0.88960039508743 15.999 > 26 27 O 0.11039960491257 0.38960039508743 0.61039960491257 15.999 > 27 28 O 0.63960039508743 0.13960039508743 0.86039960491257 15.999 > 28 29 O 0.11039960491257 0.11039960491257 0.88960039508743 15.999 > 29 30 O 0.13960039508743 0.86039960491257 0.63960039508743 15.999 > 30 31 O 0.36039960491257 0.86039960491257 0.86039960491257 15.999 > 31 32 O 0.86039960491257 0.13960039508743 0.63960039508743 15.999 > 32 33 O 0.38960039508743 0.61039960491257 0.11039960491257 15.999 > 25 34 O 0.38960039508743 0.88960039508743 0.38960039508743 15.999 > 26 35 O 0.11039960491257 0.88960039508743 0.11039960491257 15.999 > 27 36 O 0.63960039508743 0.63960039508743 0.36039960491257 15.999 > 28 37 O 0.11039960491257 0.61039960491257 0.38960039508743 15.999 > 29 38 O 0.13960039508743 0.36039960491257 0.13960039508743 15.999 > 30 39 O 0.36039960491257 0.36039960491257 0.36039960491257 15.999 > 31 40 O 0.86039960491257 0.63960039508743 0.13960039508743 15.999 > 32 41 O 0.88960039508743 0.11039960491257 0.11039960491257 15.999 > 25 42 O 0.88960039508743 0.38960039508743 0.38960039508743 15.999 > 26 43 O 0.61039960491257 0.38960039508743 0.11039960491257 15.999 > 27 44 O 0.13960039508743 0.13960039508743 0.36039960491257 15.999 > 28 45 O 0.61039960491257 0.11039960491257 0.38960039508743 15.999 > 29 46 O 0.63960039508743 0.86039960491257 0.13960039508743 15.999 > 30 47 O 0.86039960491257 0.86039960491257 0.36039960491257 15.999 > 31 48 O 0.36039960491257 0.13960039508743 0.13960039508743 15.999 > 32 49 O 0.88960039508743 0.61039960491257 0.61039960491257 15.999 > 25 50 O 0.88960039508743 0.88960039508743 0.88960039508743 15.999 > 26 51 O 0.61039960491257 0.88960039508743 0.61039960491257 15.999 > 27 52 O 0.13960039508743 0.63960039508743 0.86039960491257 15.999 > 28 53 O 0.61039960491257 0.61039960491257 0.88960039508743 15.999 > 29 54 O 0.63960039508743 0.36039960491257 0.63960039508743 15.999 > 30 55 O 0.86039960491257 0.36039960491257 0.86039960491257 15.999 > 31 56 O 0.36039960491257 0.63960039508743 0.63960039508743 15.999 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9467871 0.0000000 0.0000000 0.0000000 3.9467871 0.0000000 0.0000000 0.0000000 3.9467871 -------------------------- Born effective charges -------------------------- 1 Sr 2.5078174 0.0000000 0.0000000 0.0000000 2.5078174 0.0000000 0.0000000 0.0000000 2.5078174 2 Sr 2.5078174 0.0000000 0.0000000 0.0000000 2.5078174 0.0000000 0.0000000 0.0000000 2.5078174 3 Nd 3.7902699 0.7002774 -0.7002774 0.7002774 3.7902699 -0.7002774 -0.7002774 -0.7002774 3.7902699 4 Nd 3.7902699 -0.7002774 0.7002774 -0.7002774 3.7902699 -0.7002774 0.7002774 -0.7002774 3.7902699 5 Nd 3.7902699 0.7002774 0.7002774 0.7002774 3.7902699 0.7002774 0.7002774 0.7002774 3.7902699 6 Nd 3.7902699 -0.7002774 -0.7002774 -0.7002774 3.7902699 0.7002774 -0.7002774 0.7002774 3.7902699 7 O -2.5220893 -0.0641597 -0.0641597 -0.0641597 -2.5220893 0.0641597 -0.0641597 0.0641597 -2.5220893 8 O -2.5220893 0.0641597 0.0641597 0.0641597 -2.5220893 0.0641597 0.0641597 0.0641597 -2.5220893 9 O -2.5220893 -0.0641597 0.0641597 -0.0641597 -2.5220893 -0.0641597 0.0641597 -0.0641597 -2.5220893 10 O -2.5220893 0.0641597 -0.0641597 0.0641597 -2.5220893 -0.0641597 -0.0641597 -0.0641597 -2.5220893 11 O -2.5220893 0.0641597 -0.0641597 0.0641597 -2.5220893 -0.0641597 -0.0641597 -0.0641597 -2.5220893 12 O -2.5220893 -0.0641597 0.0641597 -0.0641597 -2.5220893 -0.0641597 0.0641597 -0.0641597 -2.5220893 13 O -2.5220893 0.0641597 0.0641597 0.0641597 -2.5220893 0.0641597 0.0641597 0.0641597 -2.5220893 14 O -2.5220893 -0.0641597 -0.0641597 -0.0641597 -2.5220893 0.0641597 -0.0641597 0.0641597 -2.5220893 ---------------------------------------------------------------------------- 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: 0.00000002 (xyz) 0.00000002 (xyz) 0.00000002 (xzy) 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 2026-01-08 23:06:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:06:09]------------------------- 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 5.038628594999999 5.038628594999999 b 5.038628594999999 0.000000000000000 5.038628594999999 c 5.038628594999999 5.038628594999999 0.000000000000000 Atomic positions (fractional): 1 Sr 0.75000000000000 0.75000000000000 0.75000000000000 87.620 2 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 3 Nd 0.12500000000000 0.12500000000000 0.62500000000000 144.242 4 Nd 0.12500000000000 0.62500000000000 0.12500000000000 144.242 5 Nd 0.12500000000000 0.12500000000000 0.12500000000000 144.242 6 Nd 0.62500000000000 0.12500000000000 0.12500000000000 144.242 7 O 0.33119881473770 0.88960039508743 0.88960039508743 15.999 8 O 0.88960039508743 0.88960039508743 0.88960039508743 15.999 9 O 0.88960039508743 0.33119881473770 0.88960039508743 15.999 10 O 0.36039960491257 0.36039960491257 0.91880118526230 15.999 11 O 0.88960039508743 0.88960039508743 0.33119881473770 15.999 12 O 0.36039960491257 0.91880118526230 0.36039960491257 15.999 13 O 0.36039960491257 0.36039960491257 0.36039960491257 15.999 14 O 0.91880118526230 0.36039960491257 0.36039960491257 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.077257189999997 0.000000000000000 0.000000000000000 b 0.000000000000000 10.077257189999997 0.000000000000000 c 0.000000000000000 0.000000000000000 10.077257189999997 Atomic positions (fractional): 1 Sr 0.25000000000000 0.25000000000000 0.75000000000000 87.620 > 1 2 Sr 0.50000000000000 0.00000000000000 0.00000000000000 87.620 > 2 3 Sr 0.25000000000000 0.75000000000000 0.25000000000000 87.620 > 1 4 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 > 2 5 Sr 0.75000000000000 0.25000000000000 0.25000000000000 87.620 > 1 6 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 2 7 Sr 0.75000000000000 0.75000000000000 0.75000000000000 87.620 > 1 8 Sr 0.00000000000000 0.50000000000000 0.00000000000000 87.620 > 2 9 Nd 0.37500000000000 0.87500000000000 0.62500000000000 144.242 > 9 10 Nd 0.37500000000000 0.62500000000000 0.87500000000000 144.242 > 10 11 Nd 0.12500000000000 0.62500000000000 0.62500000000000 144.242 > 11 12 Nd 0.12500000000000 0.87500000000000 0.87500000000000 144.242 > 12 13 Nd 0.37500000000000 0.37500000000000 0.12500000000000 144.242 > 9 14 Nd 0.37500000000000 0.12500000000000 0.37500000000000 144.242 > 10 15 Nd 0.12500000000000 0.12500000000000 0.12500000000000 144.242 > 11 16 Nd 0.12500000000000 0.37500000000000 0.37500000000000 144.242 > 12 17 Nd 0.87500000000000 0.87500000000000 0.12500000000000 144.242 > 9 18 Nd 0.87500000000000 0.62500000000000 0.37500000000000 144.242 > 10 19 Nd 0.62500000000000 0.62500000000000 0.12500000000000 144.242 > 11 20 Nd 0.62500000000000 0.87500000000000 0.37500000000000 144.242 > 12 21 Nd 0.87500000000000 0.37500000000000 0.62500000000000 144.242 > 9 22 Nd 0.87500000000000 0.12500000000000 0.87500000000000 144.242 > 10 23 Nd 0.62500000000000 0.12500000000000 0.62500000000000 144.242 > 11 24 Nd 0.62500000000000 0.37500000000000 0.87500000000000 144.242 > 12 25 O 0.38960039508743 0.11039960491257 0.61039960491257 15.999 > 25 26 O 0.38960039508743 0.38960039508743 0.88960039508743 15.999 > 26 27 O 0.11039960491257 0.38960039508743 0.61039960491257 15.999 > 27 28 O 0.63960039508743 0.13960039508743 0.86039960491257 15.999 > 28 29 O 0.11039960491257 0.11039960491257 0.88960039508743 15.999 > 29 30 O 0.13960039508743 0.86039960491257 0.63960039508743 15.999 > 30 31 O 0.36039960491257 0.86039960491257 0.86039960491257 15.999 > 31 32 O 0.86039960491257 0.13960039508743 0.63960039508743 15.999 > 32 33 O 0.38960039508743 0.61039960491257 0.11039960491257 15.999 > 25 34 O 0.38960039508743 0.88960039508743 0.38960039508743 15.999 > 26 35 O 0.11039960491257 0.88960039508743 0.11039960491257 15.999 > 27 36 O 0.63960039508743 0.63960039508743 0.36039960491257 15.999 > 28 37 O 0.11039960491257 0.61039960491257 0.38960039508743 15.999 > 29 38 O 0.13960039508743 0.36039960491257 0.13960039508743 15.999 > 30 39 O 0.36039960491257 0.36039960491257 0.36039960491257 15.999 > 31 40 O 0.86039960491257 0.63960039508743 0.13960039508743 15.999 > 32 41 O 0.88960039508743 0.11039960491257 0.11039960491257 15.999 > 25 42 O 0.88960039508743 0.38960039508743 0.38960039508743 15.999 > 26 43 O 0.61039960491257 0.38960039508743 0.11039960491257 15.999 > 27 44 O 0.13960039508743 0.13960039508743 0.36039960491257 15.999 > 28 45 O 0.61039960491257 0.11039960491257 0.38960039508743 15.999 > 29 46 O 0.63960039508743 0.86039960491257 0.13960039508743 15.999 > 30 47 O 0.86039960491257 0.86039960491257 0.36039960491257 15.999 > 31 48 O 0.36039960491257 0.13960039508743 0.13960039508743 15.999 > 32 49 O 0.88960039508743 0.61039960491257 0.61039960491257 15.999 > 25 50 O 0.88960039508743 0.88960039508743 0.88960039508743 15.999 > 26 51 O 0.61039960491257 0.88960039508743 0.61039960491257 15.999 > 27 52 O 0.13960039508743 0.63960039508743 0.86039960491257 15.999 > 28 53 O 0.61039960491257 0.61039960491257 0.88960039508743 15.999 > 29 54 O 0.63960039508743 0.36039960491257 0.63960039508743 15.999 > 30 55 O 0.86039960491257 0.36039960491257 0.86039960491257 15.999 > 31 56 O 0.36039960491257 0.63960039508743 0.63960039508743 15.999 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.9467871 0.0000000 0.0000000 0.0000000 3.9467871 0.0000000 0.0000000 0.0000000 3.9467871 -------------------------- Born effective charges -------------------------- 1 Sr 2.5078174 0.0000000 0.0000000 0.0000000 2.5078174 0.0000000 0.0000000 0.0000000 2.5078174 2 Sr 2.5078174 0.0000000 0.0000000 0.0000000 2.5078174 0.0000000 0.0000000 0.0000000 2.5078174 3 Nd 3.7902699 0.7002774 -0.7002774 0.7002774 3.7902699 -0.7002774 -0.7002774 -0.7002774 3.7902699 4 Nd 3.7902699 -0.7002774 0.7002774 -0.7002774 3.7902699 -0.7002774 0.7002774 -0.7002774 3.7902699 5 Nd 3.7902699 0.7002774 0.7002774 0.7002774 3.7902699 0.7002774 0.7002774 0.7002774 3.7902699 6 Nd 3.7902699 -0.7002774 -0.7002774 -0.7002774 3.7902699 0.7002774 -0.7002774 0.7002774 3.7902699 7 O -2.5220893 -0.0641597 -0.0641597 -0.0641597 -2.5220893 0.0641597 -0.0641597 0.0641597 -2.5220893 8 O -2.5220893 0.0641597 0.0641597 0.0641597 -2.5220893 0.0641597 0.0641597 0.0641597 -2.5220893 9 O -2.5220893 -0.0641597 0.0641597 -0.0641597 -2.5220893 -0.0641597 0.0641597 -0.0641597 -2.5220893 10 O -2.5220893 0.0641597 -0.0641597 0.0641597 -2.5220893 -0.0641597 -0.0641597 -0.0641597 -2.5220893 11 O -2.5220893 0.0641597 -0.0641597 0.0641597 -2.5220893 -0.0641597 -0.0641597 -0.0641597 -2.5220893 12 O -2.5220893 -0.0641597 0.0641597 -0.0641597 -2.5220893 -0.0641597 0.0641597 -0.0641597 -2.5220893 13 O -2.5220893 0.0641597 0.0641597 0.0641597 -2.5220893 0.0641597 0.0641597 0.0641597 -2.5220893 14 O -2.5220893 -0.0641597 -0.0641597 -0.0641597 -2.5220893 0.0641597 -0.0641597 0.0641597 -2.5220893 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000002 (xyz) 0.00000002 (xyz) 0.00000002 (xzy) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 9 9 9 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.65, 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 2.32e-04 2.32e-04 2.32e-04 2.32e-04 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 1.928 ( 0.000 -0.000 0.000) 0.000 1.928 ( 0.000 0.000 0.000) 0.000 1.928 ( 0.000 0.000 0.000) 0.000 3.554 ( 0.000 -0.000 -0.000) 0.000 3.554 ( 0.000 0.000 -0.000) 0.000 3.554 ( 0.000 -0.000 -0.000) 0.000 4.083 ( 0.000 0.000 0.000) 0.000 4.083 ( 0.000 0.000 0.000) 0.000 4.083 ( 0.000 0.000 0.000) 0.000 4.167 ( -0.000 0.000 0.000) 0.000 4.167 ( -0.000 0.000 0.000) 0.000 6.028 ( 0.000 0.000 0.000) 0.000 6.028 ( 0.000 0.000 -0.000) 0.000 6.028 ( -0.000 0.000 0.000) 0.000 7.009 ( 0.000 0.000 0.000) 0.000 7.009 ( 0.000 -0.000 -0.000) 0.000 7.009 ( 0.000 0.000 -0.000) 0.000 7.748 ( -0.000 0.000 -0.000) 0.000 7.854 ( -0.000 -0.000 0.000) 0.000 7.854 ( 0.000 0.000 0.000) 0.000 7.854 ( -0.000 0.000 -0.000) 0.000 9.777 ( -0.000 0.000 0.000) 0.000 9.777 ( 0.000 0.000 0.000) 0.000 9.777 ( 0.000 -0.000 0.000) 0.000 10.141 ( 0.000 0.000 -0.000) 0.000 10.141 ( 0.000 -0.000 -0.000) 0.000 10.237 ( 0.000 -0.000 0.000) 0.000 10.237 ( -0.000 0.000 -0.000) 0.000 10.751 ( -0.000 -0.000 -0.000) 0.000 10.751 ( -0.000 0.000 0.000) 0.000 10.751 ( -0.000 -0.000 0.000) 0.000 11.100 ( -0.000 0.000 0.000) 0.000 11.100 ( -0.000 0.000 -0.000) 0.000 11.100 ( 0.000 0.000 0.000) 0.000 13.247 ( 0.000 -0.000 0.000) 0.000 14.313 ( -0.000 0.000 0.000) 0.000 14.313 ( 0.000 0.000 0.000) 0.000 14.313 ( -0.000 -0.000 -0.000) 0.000 15.409 ( -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 2.32e-04 2.32e-04 2.32e-04 2.32e-04 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| 0.488 ( -14.094 14.094 14.094) 24.411 0.488 ( -14.094 14.094 14.094) 24.411 1.035 ( -30.971 30.971 30.971) 53.644 1.939 ( -0.624 0.624 0.624) 1.081 2.036 ( -5.998 5.998 5.998) 10.389 2.036 ( -5.998 5.998 5.998) 10.389 3.570 ( -0.940 0.940 0.940) 1.628 3.570 ( -0.940 0.940 0.940) 1.628 3.658 ( -5.534 5.534 5.534) 9.585 3.798 ( 9.737 -9.737 -9.737) 16.865 3.798 ( 9.737 -9.737 -9.737) 16.865 4.026 ( 3.265 -3.265 -3.265) 5.656 4.413 ( -7.453 7.453 7.453) 12.909 4.413 ( -7.453 7.453 7.453) 12.909 5.995 ( 2.008 -2.008 -2.008) 3.479 5.995 ( 2.008 -2.008 -2.008) 3.479 6.095 ( 3.276 -3.276 -3.276) 5.675 7.066 ( -3.570 3.570 3.570) 6.183 7.066 ( -3.570 3.570 3.570) 6.183 7.668 ( 4.713 -4.713 -4.713) 8.162 7.873 ( -1.054 1.054 1.054) 1.826 7.924 ( -4.194 4.194 4.194) 7.265 7.924 ( -4.194 4.194 4.194) 7.265 9.673 ( -5.632 5.632 5.632) 9.755 9.743 ( 2.203 -2.203 -2.203) 3.816 9.743 ( 2.203 -2.203 -2.203) 3.816 9.795 ( -1.045 1.045 1.045) 1.809 10.122 ( 1.239 -1.239 -1.239) 2.146 10.122 ( 1.239 -1.239 -1.239) 2.146 10.193 ( 2.513 -2.513 -2.513) 4.352 10.193 ( 2.513 -2.513 -2.513) 4.352 10.779 ( -1.711 1.711 1.711) 2.964 10.779 ( -1.711 1.711 1.711) 2.964 11.118 ( -1.004 1.004 1.004) 1.739 11.118 ( -1.004 1.004 1.004) 1.739 11.121 ( -1.211 1.211 1.211) 2.097 13.255 ( -0.495 0.495 0.495) 0.857 14.298 ( 0.902 -0.902 -0.902) 1.563 14.298 ( 0.902 -0.902 -0.902) 1.563 14.314 ( 0.070 -0.070 -0.070) 0.122 15.274 ( 4.079 -4.079 -4.079) 7.065 15.412 ( 0.632 -0.632 -0.632) 1.095 ======================= 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 2.32e-04 2.32e-04 2.32e-04 2.32e-04 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| 0.920 ( -12.023 12.023 12.023) 20.825 0.920 ( -12.023 12.023 12.023) 20.825 1.965 ( -0.882 0.882 0.882) 1.528 2.035 ( -29.209 29.209 29.209) 50.591 2.265 ( -6.661 6.661 6.661) 11.537 2.265 ( -6.661 6.661 6.661) 11.537 3.455 ( 8.789 -8.789 -8.789) 15.224 3.455 ( 8.789 -8.789 -8.789) 15.224 3.665 ( -3.201 3.201 3.201) 5.544 3.665 ( -3.201 3.201 3.201) 5.544 3.840 ( 0.878 -0.878 -0.878) 1.521 3.952 ( -5.074 5.074 5.074) 8.789 4.611 ( -4.294 4.294 4.294) 7.437 4.611 ( -4.294 4.294 4.294) 7.437 5.897 ( 3.850 -3.850 -3.850) 6.668 5.897 ( 3.850 -3.850 -3.850) 6.668 5.916 ( 7.838 -7.838 -7.838) 13.575 7.257 ( -8.107 8.107 8.107) 14.043 7.257 ( -8.107 8.107 8.107) 14.043 7.458 ( 7.514 -7.514 -7.514) 13.014 7.919 ( -1.627 1.627 1.627) 2.818 8.125 ( -7.755 7.755 7.755) 13.433 8.125 ( -7.755 7.755 7.755) 13.433 9.617 ( 5.619 -5.619 -5.619) 9.732 9.617 ( 5.619 -5.619 -5.619) 9.732 9.841 ( -1.588 1.588 1.588) 2.751 9.930 ( -9.448 9.448 9.448) 16.365 10.046 ( 3.726 -3.726 -3.726) 6.454 10.046 ( 3.726 -3.726 -3.726) 6.454 10.094 ( 2.859 -2.859 -2.859) 4.952 10.094 ( 2.859 -2.859 -2.859) 4.952 10.862 ( -3.193 3.193 3.193) 5.530 10.862 ( -3.193 3.193 3.193) 5.530 11.157 ( -1.198 1.198 1.198) 2.075 11.157 ( -1.198 1.198 1.198) 2.075 11.169 ( -1.489 1.489 1.489) 2.579 13.283 ( -1.213 1.213 1.213) 2.101 14.257 ( 1.453 -1.453 -1.453) 2.516 14.257 ( 1.453 -1.453 -1.453) 2.516 14.293 ( 1.517 -1.517 -1.517) 2.628 15.125 ( 4.318 -4.318 -4.318) 7.479 15.360 ( 2.409 -2.409 -2.409) 4.173 ======================= 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 2.32e-04 2.32e-04 2.32e-04 2.32e-04 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| 1.285 ( -9.999 9.999 9.999) 17.319 1.285 ( -9.999 9.999 9.999) 17.319 1.993 ( -0.707 0.707 0.707) 1.224 2.397 ( -0.448 0.448 0.448) 0.776 2.397 ( -0.448 0.448 0.448) 0.776 2.921 ( -22.584 22.584 22.584) 39.116 3.209 ( 5.256 -5.256 -5.256) 9.103 3.209 ( 5.256 -5.256 -5.256) 9.103 3.749 ( 0.230 -0.230 -0.230) 0.398 3.836 ( -6.747 6.747 6.747) 11.687 3.836 ( -6.747 6.747 6.747) 11.687 4.227 ( -8.177 8.177 8.177) 14.163 4.684 ( -0.009 0.009 0.009) 0.015 4.684 ( -0.009 0.009 0.009) 0.015 5.567 ( 13.102 -13.102 -13.102) 22.693 5.759 ( 4.048 -4.048 -4.048) 7.012 5.759 ( 4.048 -4.048 -4.048) 7.012 7.209 ( 6.908 -6.908 -6.908) 11.965 7.590 ( -11.443 11.443 11.443) 19.820 7.590 ( -11.443 11.443 11.443) 19.820 7.972 ( -1.441 1.441 1.441) 2.496 8.416 ( -9.355 9.355 9.355) 16.204 8.416 ( -9.355 9.355 9.355) 16.204 9.364 ( 9.519 -9.519 -9.519) 16.488 9.364 ( 9.519 -9.519 -9.519) 16.488 9.885 ( 5.443 -5.443 -5.443) 9.428 9.885 ( 5.443 -5.443 -5.443) 9.428 9.892 ( -1.385 1.385 1.385) 2.399 10.018 ( 1.776 -1.776 -1.776) 3.075 10.018 ( 1.776 -1.776 -1.776) 3.075 10.258 ( -9.578 9.578 9.578) 16.589 10.977 ( -3.532 3.532 3.532) 6.118 10.977 ( -3.532 3.532 3.532) 6.118 11.187 ( -0.473 0.473 0.473) 0.819 11.187 ( -0.473 0.473 0.473) 0.819 11.206 ( -0.579 0.579 0.579) 1.003 13.337 ( -2.040 2.040 2.040) 3.534 14.197 ( 4.221 -4.221 -4.221) 7.312 14.209 ( 1.349 -1.349 -1.349) 2.336 14.209 ( 1.349 -1.349 -1.349) 2.336 15.027 ( 1.219 -1.219 -1.219) 2.112 15.261 ( 3.370 -3.370 -3.370) 5.837 ======================= 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 2.32e-04 2.32e-04 2.32e-04 2.32e-04 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| 1.557 ( -5.436 5.436 5.436) 9.416 1.557 ( -5.436 5.436 5.436) 9.416 2.009 ( -0.263 0.263 0.263) 0.455 2.321 ( 3.121 -3.121 -3.121) 5.405 2.321 ( 3.121 -3.121 -3.121) 5.405 3.115 ( 0.994 -0.994 -0.994) 1.721 3.115 ( 0.994 -0.994 -0.994) 1.721 3.319 ( -2.473 2.473 2.473) 4.283 4.037 ( -15.301 15.301 15.301) 26.501 4.058 ( -5.161 5.161 5.161) 8.939 4.058 ( -5.161 5.161 5.161) 8.939 4.394 ( -0.047 0.047 0.047) 0.082 4.629 ( 2.321 -2.321 -2.321) 4.021 4.629 ( 2.321 -2.321 -2.321) 4.021 5.113 ( 11.561 -11.561 -11.561) 20.024 5.659 ( 1.672 -1.672 -1.672) 2.896 5.659 ( 1.672 -1.672 -1.672) 2.896 7.039 ( 2.861 -2.861 -2.861) 4.956 7.936 ( -7.393 7.393 7.393) 12.804 7.936 ( -7.393 7.393 7.393) 12.804 8.006 ( -0.572 0.572 0.572) 0.990 8.714 ( -8.446 8.446 8.446) 14.629 8.714 ( -8.446 8.446 8.446) 14.629 9.022 ( 10.231 -10.231 -10.231) 17.720 9.022 ( 10.231 -10.231 -10.231) 17.720 9.728 ( 3.184 -3.184 -3.184) 5.515 9.728 ( 3.184 -3.184 -3.184) 5.515 9.925 ( -0.544 0.544 0.544) 0.943 9.978 ( 0.617 -0.617 -0.617) 1.068 9.978 ( 0.617 -0.617 -0.617) 1.068 10.505 ( -4.440 4.440 4.440) 7.691 11.076 ( -2.065 2.065 2.065) 3.577 11.076 ( -2.065 2.065 2.065) 3.577 11.185 ( 0.460 -0.460 -0.460) 0.796 11.185 ( 0.460 -0.460 -0.460) 0.796 11.208 ( 0.254 -0.254 -0.254) 0.439 13.403 ( -1.496 1.496 1.496) 2.590 14.059 ( 2.987 -2.987 -2.987) 5.174 14.176 ( 0.551 -0.551 -0.551) 0.955 14.176 ( 0.551 -0.551 -0.551) 0.955 15.042 ( -1.644 1.644 1.644) 2.847 15.150 ( 3.018 -3.018 -3.018) 5.227 ======================= 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 2.32e-04 2.32e-04 2.32e-04 2.32e-04 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| 0.609 ( 0.000 -0.000 26.629) 26.629 0.609 ( 0.000 -0.000 26.629) 26.629 1.147 ( 0.000 -0.000 51.285) 51.285 2.010 ( 0.000 -0.000 6.430) 6.430 2.010 ( 0.000 -0.000 6.430) 6.430 2.062 ( 0.000 -0.000 11.487) 11.487 3.603 ( 0.000 -0.000 4.682) 4.682 3.603 ( 0.000 -0.000 4.682) 4.682 3.610 ( -0.000 0.000 -21.938) 21.938 3.638 ( 0.000 -0.000 6.487) 6.487 4.031 ( -0.000 0.000 -4.622) 4.622 4.031 ( -0.000 0.000 -4.622) 4.622 4.127 ( -0.000 0.000 -3.645) 3.645 4.590 ( 0.000 -0.000 17.938) 17.938 5.977 ( -0.000 0.000 -4.719) 4.719 5.977 ( -0.000 0.000 -4.719) 4.719 6.090 ( -0.000 0.000 -4.883) 4.883 7.093 ( 0.000 -0.000 6.478) 6.478 7.093 ( 0.000 -0.000 6.478) 6.478 7.640 ( -0.000 0.000 -9.686) 9.686 7.921 ( 0.000 -0.000 6.504) 6.504 7.921 ( 0.000 -0.000 6.504) 6.504 7.944 ( 0.000 -0.000 7.981) 7.981 9.593 ( 0.000 -0.000 0.764) 0.764 9.752 ( -0.000 0.000 -2.220) 2.220 9.752 ( -0.000 0.000 -2.220) 2.220 9.768 ( -0.000 0.000 -0.806) 0.806 10.124 ( -0.000 0.000 -1.491) 1.491 10.162 ( -0.000 0.000 -6.567) 6.567 10.191 ( -0.000 0.000 -4.109) 4.109 10.221 ( 0.000 -0.000 7.624) 7.624 10.782 ( 0.000 -0.000 2.833) 2.833 10.782 ( 0.000 -0.000 2.833) 2.833 11.098 ( -0.000 0.000 -0.097) 0.097 11.098 ( -0.000 0.000 -0.097) 0.097 11.186 ( 0.000 -0.000 7.300) 7.300 13.259 ( 0.000 -0.000 1.304) 1.304 14.279 ( -0.000 0.000 -3.039) 3.039 14.279 ( -0.000 0.000 -3.039) 3.039 14.350 ( 0.000 -0.000 3.230) 3.230 15.234 ( -0.000 0.000 -9.319) 9.319 15.401 ( -0.000 0.000 -2.410) 2.410 ======================= 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 2.32e-04 2.32e-04 2.32e-04 2.32e-04 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| 0.945 ( -3.956 3.956 24.605) 25.233 0.955 ( -5.203 5.203 22.440) 23.616 1.881 ( -15.506 15.506 38.703) 44.484 2.040 ( 2.622 -2.622 7.255) 8.148 2.179 ( -7.693 7.693 10.551) 15.156 2.273 ( -4.139 4.139 12.181) 13.514 3.356 ( 2.773 -2.773 -17.269) 17.708 3.620 ( 0.925 -0.925 3.992) 4.201 3.654 ( 4.609 -4.609 3.252) 7.285 3.767 ( 6.656 -6.656 1.215) 9.492 3.833 ( -5.332 5.332 7.920) 10.936 3.942 ( 1.291 -1.291 -3.164) 3.653 4.293 ( -11.081 11.081 -7.777) 17.495 4.778 ( -0.646 0.646 13.573) 13.604 5.883 ( 2.479 -2.479 -8.267) 8.980 5.894 ( 1.577 -1.577 -6.938) 7.287 5.986 ( 3.919 -3.919 -6.036) 8.194 7.214 ( -4.471 4.471 7.087) 9.498 7.215 ( -4.579 4.579 8.636) 10.794 7.468 ( 3.666 -3.666 -13.146) 14.131 7.977 ( 1.628 -1.628 8.880) 9.174 8.046 ( -3.328 3.328 9.089) 10.235 8.130 ( -5.090 5.090 12.869) 14.746 9.654 ( 4.475 -4.475 -4.899) 8.003 9.655 ( -0.084 0.084 -4.944) 4.945 9.729 ( -4.744 4.744 -1.722) 6.927 9.803 ( -2.352 2.352 -0.446) 3.356 10.062 ( 1.170 -1.170 -8.288) 8.451 10.081 ( 2.113 -2.113 -2.704) 4.030 10.113 ( 1.853 -1.853 -5.154) 5.782 10.267 ( 4.836 -4.836 13.630) 15.250 10.842 ( -1.842 1.842 3.820) 4.624 10.844 ( -2.019 2.019 4.250) 5.120 11.110 ( -1.200 1.200 -0.305) 1.724 11.112 ( -1.222 1.222 -0.342) 1.762 11.269 ( 0.867 -0.867 8.819) 8.904 13.287 ( -0.526 0.526 2.791) 2.888 14.225 ( 0.927 -0.927 -4.811) 4.987 14.235 ( 0.282 -0.282 -4.028) 4.048 14.379 ( 1.480 -1.480 4.394) 4.867 15.102 ( 1.310 -1.310 -10.744) 10.902 15.352 ( 0.798 -0.798 -4.883) 5.012 ======================= 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 2.32e-04 2.32e-04 2.32e-04 2.32e-04 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| 1.298 ( -5.058 5.058 19.151) 20.443 1.298 ( -4.391 4.391 21.503) 22.382 2.061 ( 2.473 -2.473 6.612) 7.480 2.325 ( -7.203 7.203 2.997) 10.618 2.432 ( 0.092 -0.092 6.142) 6.144 2.775 ( -17.322 17.322 32.413) 40.629 3.141 ( 1.954 -1.954 -9.752) 10.135 3.401 ( 10.543 -10.543 -2.804) 15.171 3.669 ( -3.073 3.073 1.359) 4.553 3.776 ( 2.608 -2.608 -2.865) 4.671 3.900 ( -3.750 3.750 12.897) 13.945 4.165 ( -7.981 7.981 10.778) 15.606 4.402 ( -8.245 8.245 -10.605) 15.762 4.891 ( 2.222 -2.222 8.867) 9.407 5.654 ( 8.003 -8.003 -13.559) 17.663 5.766 ( 2.229 -2.229 -7.759) 8.375 5.812 ( 5.513 -5.513 -4.583) 9.044 7.220 ( 4.436 -4.436 -13.785) 15.145 7.450 ( -9.888 9.888 6.496) 15.419 7.501 ( -10.439 10.439 12.321) 19.229 8.043 ( 2.082 -2.082 10.191) 10.608 8.256 ( -6.707 6.707 7.758) 12.253 8.429 ( -6.925 6.925 16.220) 18.947 9.437 ( 8.615 -8.615 -8.667) 14.952 9.488 ( 7.245 -7.245 -7.055) 12.440 9.796 ( -3.210 3.210 -9.957) 10.943 9.842 ( -1.967 1.967 -2.121) 3.498 9.960 ( 4.667 -4.667 -4.385) 7.924 9.961 ( -0.475 0.475 -6.542) 6.577 10.033 ( 1.129 -1.129 -2.800) 3.223 10.375 ( 1.606 -1.606 19.936) 20.065 10.936 ( -2.747 2.747 3.439) 5.188 10.957 ( -3.165 3.165 5.137) 6.814 11.135 ( -1.433 1.433 -1.190) 2.351 11.138 ( -1.651 1.651 -0.658) 2.426 11.328 ( 2.490 -2.490 7.893) 8.643 13.346 ( -0.909 0.909 4.915) 5.081 14.131 ( 1.557 -1.557 -7.357) 7.679 14.185 ( 0.073 -0.073 -3.959) 3.960 14.367 ( 4.328 -4.328 4.738) 7.741 14.979 ( -0.696 0.696 -8.558) 8.615 15.261 ( 1.667 -1.667 -6.447) 6.865 ======================= 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 2.32e-04 2.32e-04 2.32e-04 2.32e-04 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| 1.568 ( -3.510 3.510 11.654) 12.667 1.613 ( -1.919 1.919 20.725) 20.902 2.076 ( 2.461 -2.461 5.991) 6.928 2.381 ( 2.414 -2.414 -0.406) 3.438 2.395 ( 5.302 -5.302 0.501) 7.515 3.085 ( -2.060 2.060 0.202) 2.921 3.199 ( 5.738 -5.738 -1.240) 8.209 3.285 ( -4.181 4.181 6.493) 8.782 3.796 ( -8.957 8.957 -3.020) 13.022 3.915 ( -11.797 11.797 16.947) 23.782 4.074 ( -1.797 1.797 0.136) 2.544 4.390 ( -3.157 3.157 3.694) 5.794 4.491 ( -6.880 6.880 2.052) 9.944 4.848 ( 7.943 -7.943 2.469) 11.501 5.262 ( 12.225 -12.225 -12.271) 21.201 5.645 ( 1.003 -1.003 -6.863) 7.008 5.678 ( 2.937 -2.937 -1.611) 4.455 7.008 ( 1.414 -1.414 -11.059) 11.239 7.759 ( -11.942 11.942 3.188) 17.186 7.895 ( -9.708 9.708 13.728) 19.415 8.097 ( 3.410 -3.410 9.518) 10.670 8.479 ( -8.616 8.616 1.344) 12.259 8.766 ( -6.671 6.671 16.185) 18.734 9.094 ( 11.936 -11.936 -10.490) 19.874 9.215 ( 9.988 -9.988 -6.118) 15.393 9.691 ( 0.475 -0.475 -9.212) 9.237 9.781 ( 4.080 -4.080 -4.493) 7.314 9.861 ( -1.123 1.123 -4.465) 4.739 9.929 ( -1.775 1.775 -5.043) 5.633 10.007 ( 0.361 -0.361 0.493) 0.709 10.577 ( 0.180 -0.180 15.958) 15.960 11.025 ( -2.500 2.500 1.415) 3.808 11.075 ( -2.018 2.018 4.067) 4.968 11.145 ( -1.304 1.304 -1.609) 2.447 11.166 ( -1.262 1.262 0.158) 1.792 11.324 ( 4.312 -4.312 5.055) 7.921 13.428 ( -0.466 0.466 6.268) 6.303 14.004 ( 1.330 -1.330 -8.516) 8.721 14.152 ( -0.609 0.609 -2.734) 2.866 14.308 ( 5.188 -5.188 5.095) 8.932 14.961 ( -3.982 3.982 -4.779) 7.386 15.148 ( 1.683 -1.683 -6.547) 6.966 ======================= 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 2.32e-04 2.32e-04 2.32e-04 2.32e-04 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| 1.635 ( 4.703 -4.703 -0.149) 6.653 1.756 ( 7.456 -7.456 11.948) 15.935 2.088 ( 3.143 -3.143 7.005) 8.296 2.323 ( 0.645 -0.645 3.182) 3.310 2.346 ( 0.447 -0.447 5.575) 5.610 3.100 ( 2.067 -2.067 -2.081) 3.588 3.152 ( -0.755 0.755 4.066) 4.203 3.327 ( -0.251 0.251 0.104) 0.370 3.957 ( -9.129 9.129 -7.374) 14.869 3.966 ( 1.875 -1.875 -14.502) 14.743 4.229 ( 12.234 -12.234 -6.573) 18.508 4.386 ( -5.220 5.220 4.539) 8.666 4.619 ( 7.815 -7.815 -4.083) 11.782 4.739 ( -3.987 3.987 15.318) 16.323 5.071 ( -1.549 1.549 8.078) 8.370 5.589 ( -2.352 2.352 -5.147) 6.128 5.650 ( -0.448 0.448 1.002) 1.186 6.946 ( -4.263 4.263 -5.200) 7.961 7.979 ( -5.422 5.422 0.209) 7.671 8.039 ( 6.160 -6.160 0.469) 8.724 8.052 ( 7.693 -7.693 0.493) 10.891 8.714 ( 8.954 -8.954 -10.973) 16.756 8.746 ( -15.353 15.353 2.774) 21.888 8.931 ( 10.704 -10.704 -4.672) 15.843 9.084 ( -4.182 4.182 17.124) 18.117 9.662 ( -3.830 3.830 -1.058) 5.519 9.698 ( -0.262 0.262 -0.121) 0.390 9.849 ( -2.669 2.669 -5.375) 6.568 9.925 ( -2.345 2.345 -3.804) 5.046 10.009 ( 0.642 -0.642 1.250) 1.544 10.647 ( 5.876 -5.876 7.337) 11.086 11.063 ( -0.897 0.897 -1.291) 1.810 11.081 ( 1.313 -1.313 -2.142) 2.835 11.178 ( 1.237 -1.237 -1.076) 2.053 11.194 ( -1.502 1.502 2.448) 3.241 11.281 ( 2.883 -2.883 4.892) 6.369 13.465 ( 2.877 -2.877 3.763) 5.542 13.940 ( -3.447 3.447 -5.069) 7.033 14.155 ( -1.437 1.437 -0.921) 2.231 14.280 ( 3.209 -3.209 7.201) 8.512 14.989 ( -2.227 2.227 -7.036) 7.709 15.093 ( -2.632 2.632 -1.212) 3.914 ======================= 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 2.32e-04 2.32e-04 2.32e-04 2.32e-04 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| 1.405 ( 10.875 -10.875 -6.111) 16.548 1.580 ( 14.876 -14.876 5.129) 21.654 2.081 ( 4.052 -4.052 6.455) 8.631 2.388 ( -0.813 0.813 1.110) 1.599 2.433 ( 0.358 -0.358 4.909) 4.935 3.071 ( -2.934 2.934 -2.470) 4.829 3.171 ( 9.487 -9.487 -5.321) 14.433 3.259 ( 2.800 -2.800 2.982) 4.957 3.758 ( 2.328 -2.328 -12.140) 12.578 3.820 ( 8.139 -8.139 -1.210) 11.573 3.956 ( 2.544 -2.544 -6.850) 7.738 4.384 ( 2.016 -2.016 -5.300) 6.018 4.440 ( 4.656 -4.656 -6.235) 9.068 4.911 ( 2.900 -2.900 11.799) 12.492 5.411 ( -12.803 12.803 12.322) 21.902 5.652 ( -6.566 6.566 -1.447) 9.398 5.713 ( -3.790 3.790 1.766) 5.644 7.073 ( -8.895 8.895 0.481) 12.589 7.750 ( 13.456 -13.456 -8.049) 20.662 7.761 ( 12.871 -12.871 -5.733) 19.084 8.026 ( 1.229 -1.229 1.742) 2.461 8.433 ( 7.315 -7.315 -9.665) 14.157 8.614 ( 11.590 -11.590 -6.635) 17.682 9.153 ( -14.620 14.620 6.017) 21.534 9.361 ( -5.299 5.299 13.830) 15.730 9.780 ( -5.164 5.164 -0.047) 7.303 9.795 ( -5.922 5.922 1.992) 8.609 9.865 ( -2.862 2.862 -1.589) 4.348 9.950 ( -3.224 3.224 -2.705) 5.301 10.008 ( 0.078 -0.078 0.590) 0.600 10.494 ( 11.976 -11.976 3.143) 17.225 11.006 ( 2.765 -2.765 -2.726) 4.767 11.020 ( 2.876 -2.876 -3.197) 5.173 11.120 ( 0.206 -0.206 -3.023) 3.037 11.229 ( 0.477 -0.477 1.591) 1.728 11.289 ( 2.328 -2.328 4.274) 5.395 13.400 ( 4.324 -4.324 0.789) 6.165 14.024 ( -6.627 6.627 -2.647) 9.739 14.192 ( -1.941 1.941 0.502) 2.790 14.320 ( 1.692 -1.692 8.737) 9.059 14.956 ( -2.870 2.870 -5.593) 6.911 15.190 ( -4.913 4.913 0.741) 6.987 ======================= 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 2.32e-04 2.32e-04 2.32e-04 2.32e-04 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| 1.074 ( 12.821 -12.821 -5.490) 18.944 1.260 ( 17.587 -17.587 2.444) 24.991 2.057 ( 4.143 -4.143 5.625) 8.122 2.295 ( 5.537 -5.537 -6.858) 10.409 2.317 ( 12.821 -12.821 -8.659) 20.093 2.574 ( 25.044 -25.044 -3.852) 35.626 3.215 ( -10.460 10.460 0.504) 14.801 3.408 ( -7.785 7.785 3.951) 11.697 3.623 ( 1.314 -1.314 -5.178) 5.501 3.796 ( 5.353 -5.353 -0.966) 7.631 3.865 ( -2.039 2.039 8.608) 9.078 4.116 ( 13.599 -13.599 -1.914) 19.327 4.380 ( -4.544 4.544 -13.299) 14.770 4.876 ( 7.927 -7.927 4.760) 12.179 5.755 ( -9.315 9.315 3.252) 13.569 5.809 ( -6.764 6.764 1.099) 9.628 5.854 ( -6.327 6.327 3.619) 9.652 7.311 ( -10.361 10.361 2.330) 14.837 7.382 ( 11.565 -11.565 -5.699) 17.320 7.434 ( 11.767 -11.767 -2.541) 16.834 7.993 ( 3.550 -3.550 2.563) 5.637 8.169 ( 7.354 -7.354 -7.644) 12.908 8.298 ( 10.869 -10.869 -4.466) 16.007 9.479 ( -9.910 9.910 3.272) 14.392 9.596 ( -4.645 4.645 7.599) 10.045 9.821 ( -1.352 1.352 -3.760) 4.218 9.871 ( -0.448 0.448 -4.793) 4.835 9.977 ( -4.741 4.741 3.100) 7.387 10.025 ( -4.756 4.756 0.855) 6.780 10.035 ( -2.622 2.622 -0.309) 3.720 10.270 ( 10.157 -10.157 4.827) 15.154 10.905 ( 3.743 -3.743 -2.731) 5.956 10.910 ( 3.504 -3.504 -1.694) 5.237 11.096 ( -0.463 0.463 -2.421) 2.508 11.212 ( 1.947 -1.947 0.585) 2.815 11.256 ( 3.512 -3.512 1.773) 5.274 13.321 ( 2.955 -2.955 0.067) 4.180 14.137 ( -5.596 5.596 -1.705) 8.095 14.243 ( -1.866 1.866 0.821) 2.763 14.362 ( 1.769 -1.769 4.673) 5.301 15.021 ( -6.155 6.155 -1.123) 8.777 15.301 ( -4.223 4.223 0.607) 6.003 ======================= 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 2.32e-04 2.32e-04 2.32e-04 2.32e-04 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| 0.733 ( 14.857 -14.857 0.000) 21.011 0.866 ( 19.102 -19.102 0.000) 27.014 1.636 ( 34.477 -34.477 0.000) 48.758 2.014 ( 3.516 -3.516 0.000) 4.972 2.092 ( 6.535 -6.535 0.000) 9.242 2.226 ( 11.134 -11.134 0.000) 15.746 3.493 ( -13.635 13.635 0.000) 19.283 3.573 ( 0.835 -0.835 0.000) 1.182 3.591 ( -3.305 3.305 0.000) 4.674 3.740 ( -3.058 3.058 0.000) 4.325 3.805 ( 10.782 -10.782 0.000) 15.248 4.008 ( -2.785 2.785 0.000) 3.939 4.336 ( 0.330 -0.330 0.000) 0.467 4.691 ( 10.849 -10.849 0.000) 15.343 5.919 ( -5.219 5.219 0.000) 7.380 5.941 ( -4.271 4.271 0.000) 6.040 6.020 ( -5.583 5.583 0.000) 7.896 7.146 ( 6.906 -6.906 0.000) 9.766 7.199 ( 8.384 -8.384 0.000) 11.857 7.542 ( -8.673 8.673 0.000) 12.266 7.934 ( 3.394 -3.394 0.000) 4.800 7.975 ( 5.389 -5.389 0.000) 7.622 8.057 ( 8.485 -8.485 0.000) 11.999 9.664 ( -5.536 5.536 0.000) 7.830 9.720 ( -2.776 2.776 0.000) 3.926 9.752 ( 6.008 -6.008 0.000) 8.496 9.802 ( 0.639 -0.639 0.000) 0.904 10.081 ( -2.950 2.950 0.000) 4.172 10.117 ( -4.472 4.472 0.000) 6.325 10.137 ( -4.205 4.205 0.000) 5.947 10.173 ( 2.689 -2.689 0.000) 3.803 10.815 ( 2.872 -2.872 0.000) 4.061 10.825 ( 3.115 -3.115 0.000) 4.406 11.090 ( -0.361 0.361 0.000) 0.510 11.165 ( 2.380 -2.380 0.000) 3.366 11.186 ( 3.405 -3.405 0.000) 4.815 13.273 ( 1.458 -1.458 0.000) 2.062 14.231 ( -3.755 3.755 0.000) 5.310 14.284 ( -1.322 1.322 0.000) 1.869 14.347 ( 1.512 -1.512 0.000) 2.138 15.167 ( -6.636 6.636 0.000) 9.384 15.380 ( -2.551 2.551 0.000) 3.607 ======================= 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 2.32e-04 2.32e-04 2.32e-04 2.32e-04 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| 1.154 ( 0.000 -0.000 22.331) 22.331 1.154 ( 0.000 -0.000 22.331) 22.331 2.154 ( 0.000 -0.000 5.623) 5.623 2.154 ( 0.000 -0.000 5.623) 5.623 2.247 ( 0.000 -0.000 48.136) 48.136 2.393 ( 0.000 -0.000 17.480) 17.480 3.222 ( -0.000 0.000 -11.677) 11.677 3.773 ( 0.000 -0.000 10.091) 10.091 3.773 ( 0.000 -0.000 10.091) 10.091 3.812 ( 0.000 -0.000 7.934) 7.934 3.896 ( -0.000 0.000 -6.394) 6.394 3.896 ( -0.000 0.000 -6.394) 6.394 4.007 ( -0.000 0.000 -7.262) 7.262 4.894 ( 0.000 -0.000 9.142) 9.142 5.818 ( -0.000 0.000 -9.602) 9.602 5.818 ( -0.000 0.000 -9.602) 9.602 5.960 ( -0.000 0.000 -5.888) 5.888 7.221 ( 0.000 -0.000 3.810) 3.810 7.221 ( 0.000 -0.000 3.810) 3.810 7.336 ( -0.000 0.000 -17.377) 17.377 8.164 ( 0.000 -0.000 15.435) 15.435 8.164 ( 0.000 -0.000 15.435) 15.435 8.195 ( 0.000 -0.000 14.417) 14.417 9.582 ( -0.000 0.000 -2.002) 2.002 9.682 ( -0.000 0.000 -4.130) 4.130 9.682 ( -0.000 0.000 -4.130) 4.130 9.741 ( -0.000 0.000 -1.844) 1.844 9.964 ( -0.000 0.000 -10.850) 10.850 10.060 ( -0.000 0.000 -7.397) 7.397 10.077 ( -0.000 0.000 -2.701) 2.701 10.481 ( 0.000 -0.000 15.482) 15.482 10.873 ( 0.000 -0.000 5.199) 5.199 10.873 ( 0.000 -0.000 5.199) 5.199 11.098 ( 0.000 -0.000 0.092) 0.092 11.098 ( 0.000 -0.000 0.092) 0.092 11.381 ( 0.000 -0.000 9.133) 9.133 13.323 ( 0.000 -0.000 5.004) 5.004 14.186 ( -0.000 0.000 -5.108) 5.108 14.186 ( -0.000 0.000 -5.108) 5.108 14.446 ( 0.000 -0.000 5.192) 5.192 14.973 ( -0.000 0.000 -14.047) 14.047 15.296 ( -0.000 0.000 -6.876) 6.876 ======================= 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 2.32e-04 2.32e-04 2.32e-04 2.32e-04 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| 1.412 ( -2.529 2.529 18.049) 18.400 1.466 ( -5.791 5.791 21.437) 22.948 2.186 ( 1.844 -1.844 4.958) 5.602 2.234 ( -3.177 3.177 4.169) 6.129 2.570 ( 1.982 -1.982 15.008) 15.268 2.870 ( -8.858 8.858 39.322) 41.269 3.110 ( 2.208 -2.208 -3.864) 4.968 3.595 ( 10.872 -10.872 -5.686) 16.393 3.753 ( 5.360 -5.360 6.880) 10.237 3.773 ( 1.154 -1.154 -5.824) 6.048 3.957 ( -2.303 2.303 8.358) 8.970 4.099 ( -8.387 8.387 10.217) 15.655 4.104 ( -9.976 9.976 -4.767) 14.892 4.975 ( -0.570 0.570 3.702) 3.788 5.648 ( 4.671 -4.671 -12.642) 14.264 5.693 ( 0.713 -0.713 -11.122) 11.167 5.871 ( 3.274 -3.274 -2.927) 5.478 7.107 ( 1.929 -1.929 -19.003) 19.198 7.315 ( -5.957 5.957 1.790) 8.612 7.357 ( -9.383 9.383 3.464) 13.715 8.264 ( 4.026 -4.026 16.335) 17.299 8.338 ( 0.605 -0.605 16.610) 16.632 8.474 ( -5.784 5.784 17.522) 19.337 9.533 ( 6.930 -6.930 -5.934) 11.457 9.536 ( 3.324 -3.324 -5.435) 7.187 9.635 ( -1.870 1.870 -6.443) 6.965 9.759 ( -2.372 2.372 -4.452) 5.574 9.853 ( -1.105 1.105 -9.870) 9.993 9.975 ( 0.691 -0.691 -5.797) 5.879 10.019 ( 1.796 -1.796 -3.294) 4.160 10.642 ( 1.937 -1.937 18.899) 19.097 10.942 ( -0.869 0.869 5.034) 5.182 10.957 ( -2.025 2.025 5.656) 6.340 11.106 ( -0.526 0.526 -0.121) 0.754 11.109 ( -0.845 0.845 0.259) 1.223 11.457 ( 1.411 -1.411 6.875) 7.159 13.400 ( -0.484 0.484 7.966) 7.995 14.102 ( 2.090 -2.090 -5.952) 6.646 14.131 ( -0.290 0.290 -5.094) 5.110 14.491 ( 1.719 -1.719 5.556) 6.064 14.823 ( -1.482 1.482 -14.170) 14.324 15.203 ( 0.684 -0.684 -8.350) 8.405 ======================= 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 2.32e-04 2.32e-04 2.32e-04 2.32e-04 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| 1.637 ( -2.338 2.338 11.690) 12.149 1.838 ( -4.045 4.045 24.285) 24.949 2.196 ( 1.974 -1.974 5.074) 5.791 2.354 ( -4.155 4.155 0.171) 5.878 2.597 ( 7.966 -7.966 9.863) 14.973 3.056 ( 0.615 -0.615 0.943) 1.283 3.301 ( -1.410 1.410 9.211) 9.425 3.328 ( 8.078 -8.078 -3.672) 12.000 3.721 ( 2.075 -2.075 2.358) 3.765 3.877 ( -9.342 9.342 17.600) 22.007 3.975 ( -1.552 1.552 -10.945) 11.163 4.342 ( -4.793 4.793 4.727) 8.264 4.394 ( -9.903 9.903 14.291) 20.010 4.978 ( 2.410 -2.410 -1.356) 3.669 5.340 ( 8.569 -8.569 -14.359) 18.789 5.557 ( 0.177 -0.177 -11.115) 11.118 5.776 ( 4.867 -4.867 2.982) 7.501 6.868 ( 0.463 -0.463 -17.547) 17.560 7.520 ( -10.987 10.987 0.601) 15.550 7.706 ( -16.805 16.805 5.636) 24.425 8.338 ( 5.615 -5.615 14.908) 16.891 8.476 ( 1.901 -1.901 11.155) 11.475 8.797 ( -5.867 5.867 15.531) 17.608 9.264 ( 10.531 -10.531 -5.928) 16.029 9.339 ( 7.558 -7.558 -6.153) 12.333 9.579 ( -0.892 0.892 -8.309) 8.404 9.725 ( -1.577 1.577 -8.096) 8.397 9.807 ( -2.866 2.866 -7.347) 8.391 9.866 ( 4.283 -4.283 -4.129) 7.331 9.991 ( -1.329 1.329 -1.102) 2.179 10.806 ( 2.444 -2.444 17.617) 17.953 11.012 ( -1.024 1.024 3.431) 3.724 11.073 ( -2.778 2.778 4.995) 6.356 11.109 ( -0.248 0.248 -0.999) 1.059 11.143 ( -1.569 1.569 1.421) 2.635 11.461 ( 3.326 -3.326 3.263) 5.725 13.509 ( -0.189 0.189 9.731) 9.735 13.971 ( 3.232 -3.232 -6.496) 7.943 14.095 ( -1.105 1.105 -3.856) 4.160 14.468 ( 4.502 -4.502 3.619) 7.323 14.772 ( -5.606 5.606 -9.124) 12.088 15.089 ( 0.809 -0.809 -8.605) 8.681 ======================= 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 2.32e-04 2.32e-04 2.32e-04 2.32e-04 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| 1.729 ( 2.236 -2.236 2.643) 4.121 2.104 ( 5.991 -5.991 21.124) 22.760 2.231 ( 0.715 -0.715 7.473) 7.541 2.403 ( -1.235 1.235 2.814) 3.312 2.475 ( 9.534 -9.534 6.132) 14.812 3.100 ( -4.670 4.670 -4.332) 7.899 3.158 ( 5.067 -5.067 -2.043) 7.452 3.339 ( -0.269 0.269 4.890) 4.905 3.725 ( -3.447 3.447 -3.969) 6.286 3.834 ( 0.766 -0.766 -14.029) 14.071 4.322 ( -4.174 4.174 4.881) 7.660 4.392 ( 0.251 -0.251 9.973) 9.979 4.751 ( 11.330 -11.330 -9.299) 18.525 4.784 ( -8.391 8.391 17.457) 21.109 5.124 ( -0.264 0.264 -1.979) 2.014 5.451 ( -1.813 1.813 -10.813) 11.113 5.715 ( 4.946 -4.946 4.450) 8.290 6.748 ( -5.037 5.037 -11.328) 13.381 7.780 ( -11.456 11.456 -0.224) 16.203 8.123 ( -8.652 8.652 6.360) 13.790 8.298 ( 10.308 -10.308 7.019) 16.179 8.495 ( -2.655 2.655 0.595) 3.802 8.837 ( 9.532 -9.532 -5.780) 14.668 9.089 ( 9.180 -9.180 -5.884) 14.254 9.193 ( -2.629 2.629 15.293) 15.739 9.567 ( -3.491 3.491 -0.389) 4.952 9.691 ( -2.544 2.544 -4.922) 6.096 9.733 ( 2.243 -2.243 -5.382) 6.248 9.801 ( -3.499 3.499 -6.452) 8.131 10.012 ( -0.828 0.828 -0.252) 1.198 10.879 ( 5.180 -5.180 10.183) 12.544 11.052 ( -0.047 0.047 1.331) 1.332 11.087 ( 0.954 -0.954 -1.395) 1.941 11.179 ( -2.427 2.427 2.982) 4.547 11.192 ( 0.241 -0.241 1.334) 1.376 11.400 ( 3.567 -3.567 1.945) 5.406 13.596 ( 2.387 -2.387 8.011) 8.693 13.844 ( 0.855 -0.855 -5.643) 5.772 14.098 ( -2.076 2.076 -1.948) 3.524 14.430 ( 2.985 -2.985 6.236) 7.530 14.810 ( -5.019 5.019 -8.944) 11.418 15.011 ( -1.777 1.777 -4.844) 5.457 ======================= 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 2.32e-04 2.32e-04 2.32e-04 2.32e-04 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| 1.594 ( 9.362 -9.362 -1.859) 13.370 1.991 ( 15.204 -15.204 7.070) 22.634 2.282 ( 5.164 -5.164 8.559) 11.251 2.386 ( 0.634 -0.634 0.366) 0.968 2.507 ( -0.106 0.106 6.236) 6.237 3.042 ( 2.844 -2.844 -2.256) 4.612 3.141 ( -4.450 4.450 -3.452) 7.178 3.416 ( 3.453 -3.453 5.448) 7.316 3.680 ( 1.146 -1.146 -8.261) 8.418 3.789 ( -7.694 7.694 -6.417) 12.633 4.109 ( 15.206 -15.206 0.732) 21.516 4.275 ( 6.027 -6.027 -10.486) 13.514 4.649 ( 4.898 -4.898 3.240) 7.647 5.073 ( -0.229 0.229 12.355) 12.360 5.285 ( -9.758 9.758 7.365) 15.643 5.438 ( -8.146 8.146 -7.611) 13.807 5.664 ( 0.693 -0.693 -0.184) 0.997 6.845 ( -10.019 10.019 -2.997) 14.482 7.983 ( -6.450 6.450 0.122) 9.123 8.017 ( 13.113 -13.113 -1.044) 18.574 8.023 ( 15.827 -15.827 -1.660) 22.444 8.558 ( 10.187 -10.187 -3.287) 14.777 8.782 ( 3.120 -3.120 -1.186) 4.569 8.849 ( -10.862 10.862 -0.759) 15.380 9.426 ( -2.707 2.707 13.079) 13.628 9.664 ( -2.315 2.315 -6.397) 7.187 9.700 ( -5.326 5.326 3.886) 8.475 9.751 ( -5.412 5.412 -0.757) 7.691 9.823 ( -4.362 4.362 -5.005) 7.944 10.016 ( 0.187 -0.187 -0.283) 0.387 10.796 ( 10.205 -10.205 5.077) 15.299 11.038 ( 2.055 -2.055 -1.231) 3.156 11.042 ( 1.594 -1.594 -0.680) 2.355 11.125 ( 2.744 -2.744 -2.700) 4.727 11.240 ( -0.906 0.906 1.202) 1.757 11.381 ( 1.875 -1.875 2.986) 3.993 13.540 ( 6.622 -6.622 2.190) 9.618 13.863 ( -5.423 5.423 -1.805) 7.879 14.139 ( -2.662 2.662 -0.400) 3.786 14.464 ( 2.615 -2.615 8.508) 9.278 14.790 ( -4.366 4.366 -9.185) 11.067 15.075 ( -5.360 5.360 -0.499) 7.597 ======================= 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 2.32e-04 2.32e-04 2.32e-04 2.32e-04 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| 1.331 ( 12.535 -12.535 0.000) 17.727 1.667 ( 17.136 -17.136 0.000) 24.234 2.207 ( 5.323 -5.323 0.000) 7.527 2.360 ( 3.147 -3.147 0.000) 4.451 2.475 ( 5.424 -5.424 0.000) 7.671 3.040 ( -4.566 4.566 0.000) 6.457 3.121 ( 23.114 -23.114 0.000) 32.688 3.256 ( -6.739 6.739 0.000) 9.531 3.615 ( 0.898 -0.898 0.000) 1.269 3.866 ( 0.588 -0.588 0.000) 0.832 3.920 ( 2.821 -2.821 0.000) 3.990 4.176 ( -4.230 4.230 0.000) 5.983 4.435 ( 14.086 -14.086 0.000) 19.921 5.056 ( 5.647 -5.647 0.000) 7.986 5.567 ( -10.262 10.262 0.000) 14.512 5.626 ( -9.923 9.923 0.000) 14.034 5.723 ( -5.937 5.937 0.000) 8.396 7.076 ( -11.427 11.427 0.000) 16.160 7.652 ( 15.422 -15.422 0.000) 21.810 7.702 ( 13.680 -13.680 0.000) 19.347 8.057 ( -0.127 0.127 0.000) 0.179 8.315 ( 9.683 -9.683 0.000) 13.694 8.519 ( 11.529 -11.529 0.000) 16.305 9.229 ( -14.858 14.858 0.000) 21.012 9.564 ( -2.869 2.869 0.000) 4.057 9.711 ( -5.176 5.176 0.000) 7.320 9.817 ( -2.879 2.879 0.000) 4.072 9.881 ( -5.781 5.781 0.000) 8.175 9.907 ( -5.721 5.721 0.000) 8.091 10.006 ( 0.151 -0.151 0.000) 0.214 10.557 ( 12.891 -12.891 0.000) 18.230 10.970 ( 3.504 -3.504 0.000) 4.956 10.974 ( 3.011 -3.011 0.000) 4.258 11.083 ( 0.368 -0.368 0.000) 0.521 11.247 ( 0.756 -0.756 0.000) 1.069 11.343 ( 3.095 -3.095 0.000) 4.376 13.414 ( 5.259 -5.259 0.000) 7.437 13.992 ( -6.549 6.549 0.000) 9.262 14.197 ( -2.551 2.551 0.000) 3.608 14.447 ( 3.086 -3.086 0.000) 4.364 14.864 ( -6.460 6.460 0.000) 9.136 15.196 ( -5.416 5.416 0.000) 7.660 ======================= 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 2.32e-04 2.32e-04 2.32e-04 2.32e-04 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| 1.566 ( 0.000 -0.000 14.269) 14.269 1.566 ( 0.000 -0.000 14.269) 14.269 2.248 ( 0.000 -0.000 3.407) 3.407 2.248 ( 0.000 -0.000 3.407) 3.407 2.796 ( 0.000 -0.000 18.512) 18.512 3.142 ( 0.000 -0.000 4.595) 4.595 3.254 ( 0.000 -0.000 42.599) 42.599 3.700 ( -0.000 0.000 -8.129) 8.129 3.700 ( -0.000 0.000 -8.129) 8.129 3.808 ( -0.000 0.000 -10.787) 10.787 3.911 ( -0.000 0.000 -0.593) 0.593 4.102 ( 0.000 -0.000 16.125) 16.125 4.102 ( 0.000 -0.000 16.125) 16.125 4.967 ( -0.000 0.000 -3.248) 3.248 5.564 ( -0.000 0.000 -12.995) 12.995 5.564 ( -0.000 0.000 -12.995) 12.995 5.896 ( 0.000 -0.000 1.689) 1.689 6.901 ( -0.000 0.000 -21.251) 21.251 7.251 ( -0.000 0.000 -0.510) 0.510 7.251 ( -0.000 0.000 -0.510) 0.510 8.555 ( 0.000 -0.000 18.488) 18.488 8.555 ( 0.000 -0.000 18.488) 18.488 8.560 ( 0.000 -0.000 18.176) 18.176 9.515 ( -0.000 0.000 -3.494) 3.494 9.568 ( -0.000 0.000 -6.274) 6.274 9.568 ( -0.000 0.000 -6.274) 6.274 9.647 ( -0.000 0.000 -8.318) 8.318 9.714 ( -0.000 0.000 -10.958) 10.958 9.911 ( -0.000 0.000 -4.310) 4.310 10.009 ( -0.000 0.000 -3.312) 3.312 10.865 ( 0.000 -0.000 18.235) 18.235 10.997 ( 0.000 -0.000 5.528) 5.528 10.997 ( 0.000 -0.000 5.528) 5.528 11.104 ( 0.000 -0.000 0.422) 0.422 11.104 ( 0.000 -0.000 0.422) 0.422 11.529 ( 0.000 -0.000 3.051) 3.051 13.505 ( 0.000 -0.000 11.836) 11.836 14.069 ( -0.000 0.000 -5.042) 5.042 14.069 ( -0.000 0.000 -5.042) 5.042 14.572 ( 0.000 -0.000 6.183) 6.183 14.629 ( -0.000 0.000 -16.882) 16.882 15.112 ( -0.000 0.000 -9.327) 9.327 ======================= 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 2.32e-04 2.32e-04 2.32e-04 2.32e-04 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| 1.710 ( -1.261 1.261 8.299) 8.489 1.837 ( -11.471 11.471 10.891) 19.539 2.274 ( 0.971 -0.971 3.691) 3.938 2.308 ( -1.862 1.862 3.778) 4.605 2.919 ( 6.884 -6.884 15.877) 18.625 3.178 ( 5.070 -5.070 8.274) 10.949 3.449 ( 6.706 -6.706 4.596) 10.538 3.457 ( 8.335 -8.335 -6.390) 13.409 3.784 ( -3.885 3.885 -12.119) 13.306 3.804 ( 2.081 -2.081 -2.768) 4.041 3.904 ( -8.027 8.027 24.666) 27.153 4.325 ( -3.327 3.327 10.966) 11.933 4.368 ( -7.482 7.482 15.961) 19.150 4.915 ( -1.941 1.941 -9.693) 10.074 5.350 ( 6.087 -6.087 -13.485) 15.998 5.421 ( -0.172 0.172 -12.649) 12.651 5.924 ( 2.370 -2.370 8.376) 9.022 6.660 ( 0.243 -0.243 -20.605) 20.608 7.317 ( -6.675 6.675 -0.872) 9.481 7.386 ( -12.567 12.567 -0.081) 17.773 8.645 ( 5.706 -5.706 16.891) 18.720 8.706 ( 3.846 -3.846 14.912) 15.873 8.859 ( -4.496 4.496 16.367) 17.559 9.389 ( 6.793 -6.793 -7.335) 12.087 9.415 ( 5.329 -5.329 -6.109) 9.701 9.493 ( -0.555 0.555 -4.122) 4.196 9.576 ( -2.173 2.173 -11.251) 11.663 9.650 ( -3.158 3.158 -8.374) 9.491 9.892 ( 0.653 -0.653 -1.988) 2.192 9.954 ( 0.478 -0.478 -2.251) 2.351 11.030 ( 2.110 -2.110 10.906) 11.307 11.053 ( 0.227 -0.227 6.549) 6.557 11.071 ( -1.596 1.596 3.938) 4.539 11.108 ( 0.039 -0.039 0.447) 0.451 11.133 ( -1.760 1.760 4.176) 4.861 11.523 ( 1.233 -1.233 -1.527) 2.318 13.642 ( 0.962 -0.962 13.160) 13.230 13.987 ( 2.723 -2.723 -3.640) 5.299 14.029 ( -0.880 0.880 -3.685) 3.890 14.472 ( -2.350 2.350 -14.942) 15.307 14.640 ( -0.283 0.283 5.739) 5.753 15.002 ( 0.423 -0.423 -9.415) 9.434 ======================= 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 2.32e-04 2.32e-04 2.32e-04 2.32e-04 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| 1.785 ( 0.211 -0.211 2.405) 2.424 2.250 ( -14.260 14.260 7.565) 21.538 2.296 ( 0.358 -0.358 3.348) 3.386 2.399 ( -0.488 0.488 7.007) 7.041 2.822 ( 13.290 -13.290 7.840) 20.364 3.021 ( 8.110 -8.110 -5.306) 12.637 3.261 ( 5.550 -5.550 -1.735) 8.038 3.437 ( 1.372 -1.372 9.650) 9.843 3.675 ( 2.209 -2.209 -7.822) 8.423 3.703 ( -0.606 0.606 -9.480) 9.519 4.339 ( -2.530 2.530 12.417) 12.922 4.474 ( -3.643 3.643 12.598) 13.611 4.743 ( -11.027 11.027 13.241) 20.458 4.859 ( -0.401 0.401 -6.159) 6.185 5.029 ( 6.576 -6.576 -13.882) 16.709 5.300 ( -0.356 0.356 -10.488) 10.501 5.942 ( 7.009 -7.009 9.498) 13.728 6.496 ( -4.730 4.730 -13.810) 15.344 7.515 ( -11.368 11.368 -0.449) 16.084 7.772 ( -20.597 20.597 1.142) 29.150 8.626 ( 10.373 -10.373 9.159) 17.295 8.669 ( 9.678 -9.678 4.941) 14.551 8.981 ( 6.392 -6.392 -0.076) 9.039 9.215 ( 7.306 -7.306 -4.151) 11.134 9.280 ( -2.092 2.092 8.525) 9.024 9.512 ( -2.633 2.633 2.660) 4.576 9.516 ( -3.585 3.585 -10.204) 11.394 9.640 ( -3.752 3.752 -7.471) 9.163 9.789 ( 4.705 -4.705 -2.229) 7.017 9.974 ( -1.947 1.947 -0.430) 2.787 11.040 ( 2.449 -2.449 2.920) 4.529 11.087 ( 0.702 -0.702 2.286) 2.492 11.094 ( 0.580 -0.580 -0.361) 0.896 11.157 ( -2.194 2.194 2.129) 3.763 11.251 ( 0.801 -0.801 8.520) 8.594 11.452 ( 1.671 -1.671 -3.807) 4.481 13.718 ( 1.678 -1.678 6.336) 6.766 13.879 ( 5.213 -5.213 -0.859) 7.422 14.031 ( -1.970 1.970 -1.637) 3.232 14.441 ( -5.604 5.604 -5.354) 9.564 14.690 ( 0.975 -0.975 2.170) 2.570 14.912 ( -1.436 1.436 -6.350) 6.667 ======================= 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 2.32e-04 2.32e-04 2.32e-04 2.32e-04 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| 1.744 ( 4.636 -4.636 0.000) 6.556 2.331 ( -1.538 1.538 0.000) 2.176 2.337 ( 9.736 -9.736 0.000) 13.769 2.529 ( -2.290 2.290 0.000) 3.238 2.570 ( 12.153 -12.153 0.000) 17.187 2.947 ( -7.785 7.785 0.000) 11.010 3.132 ( 5.589 -5.589 0.000) 7.904 3.517 ( 1.282 -1.282 0.000) 1.813 3.590 ( -3.598 3.598 0.000) 5.088 3.647 ( 0.425 -0.425 0.000) 0.602 4.302 ( 5.143 -5.143 0.000) 7.274 4.556 ( 18.462 -18.462 0.000) 26.110 4.683 ( -3.014 3.014 0.000) 4.262 5.078 ( -11.416 11.416 0.000) 16.144 5.107 ( -12.876 12.876 0.000) 18.210 5.208 ( 1.637 -1.637 0.000) 2.316 5.792 ( 9.171 -9.171 0.000) 12.970 6.598 ( -9.701 9.701 0.000) 13.719 7.774 ( -11.547 11.547 0.000) 16.330 8.187 ( -7.494 7.494 0.000) 10.598 8.375 ( 15.535 -15.535 0.000) 21.970 8.507 ( -1.659 1.659 0.000) 2.347 8.771 ( 10.076 -10.076 0.000) 14.249 9.003 ( 9.667 -9.667 0.000) 13.671 9.490 ( -3.855 3.855 0.000) 5.452 9.501 ( -4.521 4.521 0.000) 6.393 9.640 ( -4.098 4.098 0.000) 5.795 9.665 ( -4.953 4.953 0.000) 7.005 9.691 ( 1.643 -1.643 0.000) 2.323 10.005 ( -0.971 0.971 0.000) 1.373 10.990 ( 4.298 -4.298 0.000) 6.078 11.069 ( 1.354 -1.354 0.000) 1.915 11.080 ( 1.334 -1.334 0.000) 1.887 11.201 ( 5.737 -5.737 0.000) 8.113 11.215 ( -1.932 1.932 0.000) 2.732 11.421 ( 0.327 -0.327 0.000) 0.463 13.720 ( 7.761 -7.761 0.000) 10.976 13.759 ( -2.506 2.506 0.000) 3.544 14.075 ( -2.693 2.693 0.000) 3.809 14.580 ( -7.191 7.191 0.000) 10.170 14.616 ( 4.331 -4.331 0.000) 6.125 14.956 ( -4.652 4.652 0.000) 6.579 ======================= 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 2.32e-04 2.32e-04 2.32e-04 2.32e-04 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| 1.763 ( 0.000 -0.000 3.837) 3.837 1.763 ( 0.000 -0.000 3.837) 3.837 2.321 ( 0.000 -0.000 2.605) 2.605 2.321 ( 0.000 -0.000 2.605) 2.605 3.190 ( 0.000 -0.000 16.890) 16.890 3.384 ( 0.000 -0.000 15.473) 15.473 3.533 ( -0.000 0.000 -14.090) 14.090 3.554 ( -0.000 0.000 -4.042) 4.042 3.554 ( -0.000 0.000 -4.042) 4.042 3.723 ( -0.000 0.000 -12.370) 12.370 4.131 ( 0.000 -0.000 32.802) 32.802 4.430 ( 0.000 -0.000 10.876) 10.876 4.430 ( 0.000 -0.000 10.876) 10.876 4.722 ( -0.000 0.000 -19.340) 19.340 5.292 ( -0.000 0.000 -9.343) 9.343 5.292 ( -0.000 0.000 -9.343) 9.343 6.065 ( 0.000 -0.000 13.195) 13.195 6.439 ( -0.000 0.000 -19.792) 19.792 7.230 ( -0.000 0.000 -0.824) 0.824 7.230 ( -0.000 0.000 -0.824) 0.824 8.908 ( 0.000 -0.000 11.378) 11.378 8.908 ( 0.000 -0.000 11.378) 11.378 8.973 ( 0.000 -0.000 18.789) 18.789 9.365 ( -0.000 0.000 -16.130) 16.130 9.415 ( -0.000 0.000 -6.358) 6.358 9.415 ( -0.000 0.000 -6.358) 6.358 9.462 ( -0.000 0.000 -0.536) 0.536 9.519 ( -0.000 0.000 -5.981) 5.981 9.888 ( 0.000 -0.000 1.228) 1.228 9.938 ( -0.000 0.000 -2.989) 2.989 11.091 ( 0.000 -0.000 2.487) 2.487 11.091 ( 0.000 -0.000 2.487) 2.487 11.112 ( 0.000 -0.000 0.242) 0.242 11.112 ( 0.000 -0.000 0.242) 0.242 11.240 ( 0.000 -0.000 14.873) 14.873 11.487 ( -0.000 0.000 -6.899) 6.899 13.835 ( 0.000 -0.000 17.401) 17.401 13.985 ( -0.000 0.000 -2.162) 2.162 13.985 ( -0.000 0.000 -2.162) 2.162 14.237 ( -0.000 0.000 -18.417) 18.417 14.721 ( 0.000 -0.000 7.464) 7.464 14.904 ( -0.000 0.000 -9.123) 9.123 ======================= 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 2.32e-04 2.32e-04 2.32e-04 2.32e-04 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| 1.792 ( -0.646 0.646 0.000) 0.914 1.944 ( -13.418 13.418 0.000) 18.975 2.327 ( 0.690 -0.690 0.000) 0.975 2.372 ( -3.069 3.069 0.000) 4.340 3.177 ( 12.907 -12.907 0.000) 18.253 3.292 ( 14.210 -14.210 0.000) 20.096 3.338 ( 2.767 -2.767 0.000) 3.913 3.555 ( 0.528 -0.528 0.000) 0.746 3.608 ( -3.202 3.202 0.000) 4.528 3.620 ( 0.308 -0.308 0.000) 0.436 4.453 ( 1.418 -1.418 0.000) 2.005 4.495 ( -2.724 2.724 0.000) 3.853 4.594 ( -8.321 8.321 0.000) 11.767 4.601 ( -8.702 8.702 0.000) 12.307 5.156 ( 7.202 -7.202 0.000) 10.185 5.236 ( 0.045 -0.045 0.000) 0.063 6.173 ( 5.390 -5.390 0.000) 7.622 6.279 ( -4.033 4.033 0.000) 5.704 7.303 ( -6.905 6.905 0.000) 9.765 7.381 ( -13.587 13.587 0.000) 19.215 8.891 ( 7.048 -7.048 0.000) 9.968 8.899 ( 6.799 -6.799 0.000) 9.616 9.120 ( 4.848 -4.848 0.000) 6.856 9.239 ( -4.833 4.833 0.000) 6.835 9.320 ( 4.388 -4.388 0.000) 6.206 9.387 ( -1.093 1.093 0.000) 1.546 9.498 ( -2.255 2.255 0.000) 3.189 9.502 ( -2.151 2.151 0.000) 3.042 9.870 ( 3.278 -3.278 0.000) 4.635 9.929 ( -1.705 1.705 0.000) 2.412 11.096 ( 1.463 -1.463 0.000) 2.069 11.102 ( 0.268 -0.268 0.000) 0.378 11.104 ( 0.097 -0.097 0.000) 0.138 11.129 ( -1.338 1.338 0.000) 1.893 11.373 ( 1.333 -1.333 0.000) 1.885 11.396 ( -0.854 0.854 0.000) 1.208 13.839 ( 5.812 -5.812 0.000) 8.220 13.986 ( -1.141 1.141 0.000) 1.613 13.993 ( 3.592 -3.592 0.000) 5.080 14.205 ( -9.224 9.224 0.000) 13.045 14.781 ( 2.379 -2.379 0.000) 3.364 14.823 ( -1.419 1.419 0.000) 2.007 ======================= 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 2.32e-04 2.32e-04 2.32e-04 2.32e-04 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| 1.190 ( 0.000 2.158 23.581) 23.680 1.316 ( 0.000 13.282 20.173) 24.153 2.113 ( 0.000 2.460 6.376) 6.834 2.236 ( 0.000 6.413 5.360) 8.358 2.370 ( 0.000 2.863 20.205) 20.407 2.599 ( 0.000 20.844 29.733) 36.312 3.166 ( -0.000 -4.901 -11.012) 12.054 3.514 ( -0.000 -16.480 -4.052) 16.971 3.650 ( 0.000 -4.039 5.755) 7.031 3.829 ( 0.000 1.363 8.204) 8.316 3.894 ( -0.000 1.273 -5.167) 5.321 4.092 ( 0.000 15.173 12.694) 19.783 4.209 ( -0.000 4.519 -9.114) 10.173 4.932 ( 0.000 4.034 8.406) 9.324 5.750 ( -0.000 -6.004 -9.946) 11.617 5.775 ( -0.000 -4.142 -10.391) 11.186 5.886 ( -0.000 -6.419 -5.621) 8.532 7.269 ( -0.000 -5.945 -15.681) 16.771 7.342 ( 0.000 10.765 8.216) 13.543 7.377 ( 0.000 12.990 6.009) 14.313 8.079 ( 0.000 -2.461 10.119) 10.414 8.190 ( 0.000 2.688 14.349) 14.599 8.322 ( 0.000 6.975 15.156) 16.684 9.517 ( -0.000 -10.928 -7.676) 13.354 9.617 ( -0.000 -0.803 -5.587) 5.644 9.742 ( 0.000 6.678 -4.545) 8.077 9.780 ( -0.000 -0.502 -3.094) 3.134 9.963 ( -0.000 -0.032 -8.596) 8.596 10.022 ( -0.000 -4.975 -3.151) 5.889 10.033 ( -0.000 -2.314 -4.999) 5.509 10.431 ( 0.000 -1.337 17.881) 17.931 10.902 ( 0.000 2.451 4.808) 5.397 10.910 ( 0.000 2.685 4.505) 5.244 11.088 ( -0.000 -0.595 0.218) 0.633 11.151 ( 0.000 4.614 -1.044) 4.731 11.359 ( 0.000 -1.806 8.587) 8.775 13.340 ( 0.000 1.750 5.036) 5.331 14.124 ( -0.000 -5.000 -5.736) 7.610 14.206 ( -0.000 1.225 -4.827) 4.980 14.430 ( 0.000 -0.903 5.115) 5.194 14.958 ( -0.000 -2.071 -11.759) 11.940 15.276 ( -0.000 -1.994 -6.722) 7.011 ======================= 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 2.32e-04 2.32e-04 2.32e-04 2.32e-04 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| 1.483 ( -2.297 2.045 21.713) 21.929 1.660 ( 2.955 13.038 17.686) 22.170 2.178 ( 4.524 2.929 5.404) 7.632 2.364 ( -2.480 4.760 1.582) 5.595 2.509 ( 2.875 -1.599 7.104) 7.829 3.038 ( -0.967 -2.789 -2.913) 4.147 3.171 ( -3.094 13.602 20.973) 25.188 3.309 ( 0.713 -9.129 -2.589) 9.515 3.677 ( -2.121 -1.236 3.679) 4.423 3.842 ( 5.570 5.875 3.475) 8.810 3.936 ( -6.047 -2.984 2.487) 7.187 4.231 ( -11.428 1.716 -2.407) 11.804 4.405 ( 0.463 15.043 10.736) 18.487 5.019 ( 5.129 3.350 3.266) 6.942 5.494 ( 7.620 -8.840 -13.536) 17.872 5.614 ( -2.946 -6.436 -10.487) 12.652 5.751 ( 2.110 -6.409 -1.673) 6.952 7.021 ( 0.081 -5.908 -15.601) 16.683 7.596 ( -2.043 18.108 5.166) 18.941 7.676 ( -8.051 17.514 9.596) 21.532 8.136 ( 0.344 -6.564 8.990) 11.136 8.389 ( -0.095 4.724 12.924) 13.761 8.611 ( -5.868 6.621 16.404) 18.637 9.242 ( 3.264 -16.682 -10.899) 20.193 9.482 ( 10.045 -2.550 -4.884) 11.457 9.696 ( 0.023 0.650 -9.165) 9.189 9.760 ( -4.393 -0.918 -5.775) 7.314 9.871 ( -0.789 -1.921 -7.830) 8.101 9.904 ( 1.952 -4.723 -3.637) 6.272 10.000 ( -1.011 0.564 -1.304) 1.743 10.633 ( 3.181 3.121 18.906) 19.424 10.982 ( -0.876 2.397 3.345) 4.207 11.008 ( -3.035 2.124 4.846) 6.100 11.098 ( -1.460 -0.034 0.733) 1.634 11.182 ( 0.778 4.408 -1.920) 4.871 11.405 ( 2.299 -2.798 6.238) 7.212 13.434 ( 0.502 2.920 7.429) 7.998 13.997 ( -0.841 -6.148 -6.668) 9.109 14.161 ( 0.665 0.996 -4.377) 4.538 14.447 ( 5.705 -1.294 4.864) 7.608 14.844 ( -5.155 -0.439 -9.476) 10.796 15.167 ( 0.263 -2.831 -7.653) 8.164 ======================= 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 2.32e-04 2.32e-04 2.32e-04 2.32e-04 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| 1.725 ( 1.300 1.262 14.707) 14.818 1.895 ( 6.875 6.528 12.718) 15.863 2.221 ( 7.743 3.350 8.788) 12.182 2.386 ( 1.963 -1.074 1.570) 2.733 2.449 ( 8.930 -4.081 2.586) 10.153 3.072 ( -4.592 1.655 1.486) 5.102 3.180 ( 0.136 -3.219 -1.823) 3.702 3.338 ( 3.298 0.978 -1.250) 3.660 3.753 ( -6.276 4.110 -1.200) 7.597 3.878 ( -7.915 -7.924 -9.706) 14.820 4.173 ( -7.214 14.118 19.058) 24.791 4.398 ( -3.597 1.134 3.127) 4.899 4.614 ( -1.768 6.241 8.579) 10.755 4.900 ( 14.780 -4.705 -6.588) 16.852 5.185 ( 7.773 -4.294 -4.914) 10.149 5.495 ( -6.491 -3.907 -8.616) 11.473 5.688 ( 2.940 -1.999 3.112) 4.724 6.836 ( -4.911 -2.665 -12.042) 13.275 7.871 ( -2.452 17.899 1.325) 18.115 8.058 ( -2.453 4.675 8.817) 10.277 8.126 ( -4.003 -4.021 7.133) 9.114 8.549 ( -0.544 7.903 1.835) 8.131 8.825 ( 1.956 -11.951 -4.734) 13.002 8.978 ( -4.561 -1.892 11.965) 12.944 9.258 ( 15.438 -2.715 -3.964) 16.169 9.610 ( -0.133 1.233 -6.023) 6.149 9.714 ( -0.559 -2.871 -3.193) 4.330 9.765 ( -3.207 -2.808 -5.807) 7.203 9.848 ( -3.854 -0.308 -5.322) 6.578 10.011 ( -0.684 0.605 -0.384) 0.990 10.794 ( 6.613 1.841 12.903) 14.615 11.037 ( -0.851 1.062 0.807) 1.582 11.089 ( -1.348 -0.596 2.714) 3.088 11.148 ( -1.553 2.634 0.840) 3.171 11.193 ( 0.188 2.066 -0.205) 2.085 11.384 ( 4.758 -2.576 3.656) 6.530 13.537 ( 2.963 2.347 7.611) 8.498 13.879 ( -1.961 -3.759 -5.869) 7.240 14.127 ( -0.559 0.411 -2.685) 2.773 14.402 ( 7.288 -0.983 4.567) 8.657 14.852 ( -9.048 1.174 -6.517) 11.212 15.057 ( -0.952 -2.077 -6.358) 6.757 ======================= 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 2.32e-04 2.32e-04 2.32e-04 2.32e-04 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| 1.683 ( 0.000 6.682 19.326) 20.449 1.705 ( 0.000 11.405 14.001) 18.058 2.207 ( 0.000 -0.995 2.518) 2.707 2.322 ( 0.000 5.733 3.131) 6.532 2.703 ( 0.000 -6.824 14.447) 15.978 3.077 ( -0.000 -5.437 2.602) 6.028 3.289 ( 0.000 3.784 21.491) 21.821 3.411 ( -0.000 -14.378 -5.022) 15.230 3.773 ( 0.000 -3.201 6.315) 7.080 3.848 ( 0.000 8.558 4.320) 9.587 3.889 ( -0.000 -2.169 -10.034) 10.266 4.164 ( 0.000 4.510 12.306) 13.107 4.350 ( 0.000 15.289 10.376) 18.478 5.008 ( 0.000 3.748 -2.336) 4.416 5.495 ( -0.000 -6.029 -12.783) 14.133 5.504 ( -0.000 -5.370 -13.734) 14.746 5.839 ( -0.000 -4.854 3.013) 5.713 6.871 ( -0.000 -2.791 -19.801) 19.997 7.449 ( 0.000 16.836 1.054) 16.869 7.449 ( 0.000 16.916 1.795) 17.011 8.371 ( 0.000 -10.547 15.237) 18.532 8.559 ( 0.000 0.375 17.055) 17.059 8.693 ( 0.000 5.880 17.511) 18.472 9.335 ( -0.000 -15.790 -8.339) 17.857 9.506 ( -0.000 -0.219 -3.847) 3.853 9.609 ( -0.000 2.664 -7.273) 7.745 9.648 ( -0.000 -2.050 -8.513) 8.756 9.760 ( -0.000 1.512 -9.613) 9.731 9.944 ( -0.000 2.520 -2.852) 3.806 9.949 ( -0.000 -5.078 -3.122) 5.961 10.850 ( 0.000 -0.328 18.471) 18.473 11.014 ( 0.000 1.357 4.896) 5.081 11.014 ( 0.000 1.174 4.511) 4.661 11.104 ( 0.000 0.140 1.518) 1.525 11.131 ( 0.000 2.482 -0.752) 2.593 11.502 ( 0.000 -2.259 3.278) 3.981 13.512 ( 0.000 1.043 10.536) 10.587 13.993 ( -0.000 -5.856 -5.750) 8.207 14.100 ( -0.000 2.155 -4.057) 4.593 14.557 ( 0.000 -1.009 6.303) 6.383 14.665 ( -0.000 2.092 -14.574) 14.724 15.097 ( -0.000 -1.421 -9.125) 9.235 ======================= 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 2.32e-04 2.32e-04 2.32e-04 2.32e-04 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| 1.863 ( 9.359 10.326 9.157) 16.676 2.060 ( -6.209 1.989 19.514) 20.574 2.248 ( -3.439 5.250 0.762) 6.322 2.410 ( 2.131 4.692 3.394) 6.170 2.706 ( 8.129 -9.809 10.518) 16.520 3.032 ( -0.232 -4.817 -0.153) 4.825 3.229 ( 0.850 -9.927 -3.771) 10.653 3.345 ( 0.200 -2.312 -0.833) 2.466 3.728 ( 0.564 -3.997 -6.587) 7.725 3.783 ( -2.120 -2.533 -4.016) 5.200 4.193 ( -1.847 14.520 22.516) 26.855 4.395 ( -4.588 3.629 11.441) 12.850 4.601 ( -3.009 9.346 9.254) 13.492 4.979 ( 5.383 2.028 -6.817) 8.920 5.188 ( 6.595 -6.150 -13.834) 16.513 5.357 ( -6.635 -5.728 -12.317) 15.118 5.844 ( 4.417 -3.739 10.048) 11.596 6.645 ( -3.248 -1.364 -17.700) 18.047 7.646 ( 0.504 21.306 0.521) 21.319 7.810 ( -13.456 23.765 3.014) 27.476 8.359 ( 0.248 -17.902 10.318) 20.664 8.644 ( 6.325 -5.466 5.388) 9.946 8.935 ( 1.041 -0.102 9.525) 9.582 9.097 ( -2.553 -10.718 3.322) 11.508 9.389 ( 12.211 -0.992 -4.542) 13.066 9.529 ( -0.105 2.577 -3.722) 4.528 9.600 ( -5.424 0.378 -8.772) 10.321 9.693 ( -4.073 0.029 -7.653) 8.669 9.831 ( 4.230 -4.198 -2.524) 6.472 9.967 ( -2.983 1.258 -1.765) 3.687 10.989 ( 3.956 -1.095 10.266) 11.056 11.049 ( 0.459 0.049 2.598) 2.639 11.104 ( -3.438 0.673 3.486) 4.942 11.125 ( 2.010 1.861 -0.131) 2.742 11.177 ( -1.728 2.198 5.161) 5.870 11.477 ( 2.326 -2.542 -0.237) 3.454 13.633 ( 1.035 0.959 9.380) 9.486 13.867 ( 0.072 -5.864 -4.590) 7.447 14.090 ( 1.368 2.564 -0.980) 3.067 14.508 ( 3.682 0.223 -3.942) 5.399 14.666 ( -6.456 1.813 -1.711) 6.921 14.983 ( -0.719 -1.309 -8.456) 8.587 ======================= 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 2.32e-04 2.32e-04 2.32e-04 2.32e-04 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| 1.881 ( 15.581 7.070 1.251) 17.156 2.180 ( 1.344 -10.519 10.043) 14.605 2.422 ( -1.720 0.233 4.785) 5.090 2.427 ( 6.713 -0.122 3.687) 7.659 2.587 ( 11.141 -3.068 7.500) 13.776 3.028 ( -5.339 7.532 -6.871) 11.509 3.079 ( -1.245 -7.997 -3.891) 8.980 3.363 ( -5.786 -3.644 3.667) 7.759 3.644 ( -3.305 1.756 -6.082) 7.141 3.742 ( 2.361 1.578 -2.515) 3.793 4.363 ( 8.986 -0.467 1.091) 9.064 4.564 ( 11.758 -6.767 6.569) 15.073 4.695 ( 7.337 -2.635 -4.793) 9.151 4.909 ( -13.125 4.844 15.521) 20.896 5.126 ( -5.748 7.556 -3.069) 9.977 5.259 ( -8.666 -1.943 -12.340) 15.204 5.819 ( 11.498 -2.526 6.012) 13.218 6.592 ( -12.253 3.536 -8.011) 15.060 7.886 ( -0.788 18.955 0.466) 18.977 8.172 ( 3.170 -11.303 3.174) 12.161 8.251 ( -2.961 -4.401 3.130) 6.159 8.426 ( -7.170 -4.932 -7.647) 11.585 8.868 ( 13.128 -0.788 5.849) 14.394 9.088 ( 12.246 -3.877 -4.630) 13.654 9.350 ( -3.588 2.712 12.379) 13.170 9.565 ( -5.205 1.203 -0.516) 5.367 9.596 ( -4.573 1.806 -6.630) 8.254 9.666 ( -4.210 -0.173 -3.098) 5.230 9.754 ( 1.044 2.223 -2.065) 3.208 9.988 ( -2.876 -0.430 -1.206) 3.148 10.994 ( 6.314 -1.461 4.383) 7.824 11.060 ( 0.889 -0.959 1.499) 1.990 11.101 ( 2.614 0.527 -1.460) 3.041 11.170 ( -2.990 -1.287 2.026) 3.834 11.223 ( 4.548 -1.692 0.796) 4.918 11.434 ( 1.610 0.722 1.068) 2.063 13.688 ( 4.918 -2.814 4.742) 7.389 13.782 ( -1.458 0.233 -2.779) 3.147 14.099 ( 0.768 2.019 0.077) 2.162 14.503 ( -1.826 0.623 4.381) 4.787 14.687 ( -2.452 0.109 -7.118) 7.530 14.948 ( -5.605 1.735 -2.878) 6.536 ======================= 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 2.32e-04 2.32e-04 2.32e-04 2.32e-04 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| 1.723 ( 21.266 1.346 -0.000) 21.309 2.011 ( 12.167 -15.367 0.000) 19.600 2.317 ( 2.659 -9.672 0.000) 10.031 2.404 ( 3.648 0.618 -0.000) 3.700 2.583 ( 5.968 3.081 -0.000) 6.716 3.002 ( -0.364 -1.902 0.000) 1.936 3.156 ( -3.815 9.502 -0.000) 10.239 3.396 ( -1.049 -5.629 0.000) 5.726 3.702 ( 6.296 2.736 -0.000) 6.865 3.750 ( -9.298 8.784 0.000) 12.791 4.149 ( 18.912 -17.089 -0.000) 25.489 4.234 ( 10.192 -2.111 -0.000) 10.409 4.641 ( 4.407 -8.708 0.000) 9.760 5.118 ( -1.184 -5.407 0.000) 5.535 5.316 ( -11.938 9.693 0.000) 15.378 5.343 ( -14.893 8.813 0.000) 17.306 5.728 ( 7.409 3.191 -0.000) 8.067 6.773 ( -15.721 6.149 0.000) 16.881 7.910 ( 5.682 -22.300 0.000) 23.012 7.914 ( 6.217 -22.202 0.000) 23.056 8.091 ( 4.719 13.558 -0.000) 14.356 8.575 ( 7.490 -1.012 -0.000) 7.558 8.827 ( 15.525 -6.601 -0.000) 16.870 8.927 ( -7.150 19.687 -0.000) 20.945 9.519 ( -1.208 -1.184 0.000) 1.692 9.579 ( -6.271 3.892 0.000) 7.380 9.648 ( -9.109 -0.557 0.000) 9.126 9.750 ( -7.971 2.350 0.000) 8.310 9.808 ( -2.061 7.174 -0.000) 7.465 9.994 ( -1.744 -1.660 0.000) 2.408 10.888 ( 13.981 -3.933 -0.000) 14.524 11.040 ( 2.841 -1.226 -0.000) 3.095 11.047 ( 3.230 -1.565 -0.000) 3.589 11.120 ( 3.926 -1.727 -0.000) 4.289 11.200 ( -3.078 -2.963 0.000) 4.272 11.444 ( 3.326 2.450 -0.000) 4.131 13.573 ( 8.622 -4.825 -0.000) 9.880 13.856 ( -5.253 5.830 -0.000) 7.848 14.125 ( -2.622 0.637 0.000) 2.698 14.552 ( 5.942 -1.185 -0.000) 6.059 14.676 ( -10.493 1.612 0.000) 10.616 15.046 ( -7.807 3.291 0.000) 8.472 ======================= 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 2.32e-04 2.32e-04 2.32e-04 2.32e-04 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| 1.910 ( -0.000 11.752 5.082) 12.804 1.944 ( -0.000 14.658 3.267) 15.018 2.299 ( -0.000 -2.488 6.449) 6.912 2.379 ( -0.000 5.020 0.612) 5.057 3.022 ( -0.000 -12.264 13.428) 18.185 3.185 ( -0.000 -14.101 1.856) 14.223 3.330 ( -0.000 -10.162 -0.623) 10.181 3.376 ( -0.000 -10.658 -3.686) 11.278 3.662 ( 0.000 0.860 -5.477) 5.544 3.747 ( -0.000 0.402 -7.747) 7.757 4.303 ( 0.000 13.014 26.825) 29.815 4.482 ( -0.000 3.783 12.435) 12.997 4.560 ( -0.000 9.058 7.180) 11.559 4.806 ( -0.000 6.746 -15.942) 17.311 5.215 ( 0.000 -6.806 -9.955) 12.059 5.224 ( -0.000 -5.954 -9.924) 11.573 6.041 ( -0.000 -1.850 14.500) 14.618 6.428 ( 0.000 -0.932 -19.619) 19.641 7.454 ( -0.000 19.151 -0.058) 19.151 7.457 ( -0.000 19.373 -0.303) 19.376 8.688 ( -0.000 -16.605 12.099) 20.546 8.822 ( -0.000 -9.686 3.075) 10.163 9.055 ( -0.000 4.190 14.614) 15.202 9.213 ( -0.000 -8.967 -0.676) 8.993 9.421 ( -0.000 0.295 -7.585) 7.591 9.424 ( -0.000 0.962 -10.676) 10.719 9.483 ( -0.000 2.022 0.722) 2.147 9.572 ( 0.000 2.120 -6.626) 6.956 9.898 ( -0.000 -3.296 -1.216) 3.513 9.900 ( -0.000 0.860 -1.203) 1.479 11.087 ( -0.000 -0.774 2.009) 2.153 11.095 ( 0.000 0.295 2.011) 2.032 11.097 ( 0.000 -0.617 2.410) 2.487 11.116 ( -0.000 0.419 -0.681) 0.799 11.258 ( -0.000 1.433 12.805) 12.885 11.475 ( -0.000 -1.007 -5.834) 5.920 13.759 ( -0.000 -3.636 9.454) 10.129 13.885 ( -0.000 -6.189 -4.076) 7.411 14.083 ( -0.000 5.479 4.705) 7.222 14.330 ( -0.000 5.489 -15.052) 16.021 14.709 ( -0.000 -0.860 7.566) 7.615 14.893 ( -0.000 -0.963 -9.035) 9.086 ======================= 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 2.32e-04 2.32e-04 2.32e-04 2.32e-04 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| 1.944 ( 13.119 11.213 -0.000) 17.258 2.245 ( -9.485 6.301 0.000) 11.387 2.372 ( -2.061 8.068 -0.000) 8.327 2.432 ( -4.978 1.076 0.000) 5.093 2.870 ( 13.204 -12.699 -0.000) 18.319 3.002 ( 9.705 -7.946 -0.000) 12.542 3.141 ( -2.601 -12.439 0.000) 12.708 3.356 ( -12.372 -10.295 0.000) 16.095 3.626 ( 5.273 0.510 -0.000) 5.298 3.710 ( -0.068 2.651 -0.000) 2.652 4.489 ( 11.780 3.279 -0.000) 12.228 4.649 ( 3.238 8.232 -0.000) 8.846 4.793 ( -14.852 8.993 0.000) 17.363 4.824 ( -10.968 10.404 0.000) 15.118 4.931 ( 14.258 -12.726 -0.000) 19.112 5.162 ( -6.291 -6.157 0.000) 8.802 6.060 ( 13.581 -4.218 -0.000) 14.221 6.352 ( -12.439 2.649 0.000) 12.718 7.648 ( 1.285 22.461 -0.000) 22.498 7.840 ( -15.157 25.887 -0.000) 29.998 8.561 ( 2.546 -22.440 0.000) 22.584 8.570 ( 2.908 -21.471 0.000) 21.667 9.071 ( 13.108 -0.212 -0.000) 13.110 9.219 ( 6.537 -3.435 -0.000) 7.385 9.352 ( -5.886 3.993 0.000) 7.112 9.412 ( -3.886 1.427 0.000) 4.140 9.553 ( -2.653 1.777 0.000) 3.193 9.558 ( -3.627 2.452 0.000) 4.378 9.803 ( 6.623 -2.061 -0.000) 6.937 9.940 ( -4.974 -0.495 0.000) 4.999 11.070 ( 3.269 -0.806 -0.000) 3.367 11.095 ( 0.864 -0.288 -0.000) 0.910 11.100 ( 0.380 -0.171 -0.000) 0.417 11.146 ( -3.600 0.063 0.000) 3.600 11.337 ( 5.498 -1.820 -0.000) 5.791 11.416 ( -1.580 1.123 0.000) 1.938 13.755 ( 1.963 -1.515 -0.000) 2.479 13.811 ( -1.291 -6.247 0.000) 6.379 14.122 ( 8.764 4.421 -0.000) 9.816 14.368 ( -11.500 5.007 0.000) 12.543 14.727 ( 5.419 -2.175 -0.000) 5.839 14.846 ( -5.257 0.839 0.000) 5.323 ======================= 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 2.32e-04 2.32e-04 2.32e-04 2.32e-04 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| 2.173 ( -0.000 9.578 4.478) 10.573 2.183 ( -0.000 -8.443 16.043) 18.129 2.298 ( -0.000 14.269 -0.226) 14.271 2.495 ( -0.000 2.375 -1.998) 3.104 2.779 ( 0.000 -6.491 10.541) 12.380 2.969 ( -0.000 -1.906 -3.822) 4.271 3.066 ( 0.000 -11.305 -0.791) 11.332 3.234 ( -0.000 -0.597 -10.668) 10.685 3.645 ( -0.000 -1.241 1.752) 2.147 3.743 ( -0.000 -0.696 -3.497) 3.566 4.534 ( -0.000 0.093 15.079) 15.079 4.620 ( 0.000 14.803 20.283) 25.110 4.716 ( -0.000 3.145 3.157) 4.456 4.976 ( -0.000 6.315 -10.931) 12.624 5.014 ( -0.000 -10.651 -12.385) 16.335 5.058 ( -0.000 -6.932 -11.539) 13.462 6.012 ( -0.000 0.003 16.537) 16.537 6.399 ( -0.000 -1.683 -17.798) 17.877 7.983 ( -0.000 23.166 1.952) 23.248 7.990 ( -0.000 27.189 1.762) 27.246 8.226 ( 0.000 -21.150 6.558) 22.144 8.425 ( -0.000 -24.642 -11.829) 27.335 9.093 ( -0.000 -2.418 12.596) 12.826 9.143 ( -0.000 3.681 11.303) 11.887 9.412 ( 0.000 -1.412 -8.372) 8.490 9.435 ( -0.000 -0.308 -7.284) 7.290 9.543 ( 0.000 2.599 0.021) 2.599 9.591 ( 0.000 -0.392 -5.106) 5.121 9.817 ( -0.000 -3.172 3.307) 4.582 9.920 ( -0.000 1.026 -4.783) 4.891 11.066 ( -0.000 -0.541 3.637) 3.677 11.093 ( -0.000 -0.052 1.653) 1.654 11.098 ( 0.000 0.028 1.126) 1.126 11.133 ( -0.000 0.974 -2.890) 3.050 11.296 ( -0.000 1.879 9.636) 9.817 11.446 ( -0.000 -1.475 -3.407) 3.713 13.728 ( -0.000 1.166 3.882) 4.053 13.775 ( -0.000 -3.229 -2.099) 3.851 14.162 ( -0.000 1.051 7.472) 7.546 14.411 ( -0.000 1.149 -12.984) 13.035 14.698 ( -0.000 0.269 7.216) 7.221 14.868 ( -0.000 -1.152 -8.052) 8.134 =================== 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 1316.380 1316.380 1316.380 -0.000 0.000 0.000 3/30618 20.0 360.111 360.111 360.111 -0.000 -0.000 0.000 3/30618 30.0 192.253 192.253 192.253 -0.000 -0.000 0.000 3/30618 40.0 126.912 126.912 126.912 -0.000 -0.000 0.000 3/30618 50.0 92.750 92.750 92.750 -0.000 -0.000 0.000 3/30618 60.0 71.285 71.285 71.285 -0.000 -0.000 0.000 3/30618 70.0 56.521 56.521 56.521 -0.000 -0.000 0.000 3/30618 80.0 45.938 45.938 45.938 -0.000 -0.000 0.000 3/30618 90.0 38.163 38.163 38.163 -0.000 -0.000 0.000 3/30618 100.0 32.334 32.334 32.334 -0.000 -0.000 0.000 3/30618 110.0 27.877 27.877 27.877 -0.000 -0.000 0.000 3/30618 120.0 24.404 24.404 24.404 -0.000 -0.000 0.000 3/30618 130.0 21.646 21.646 21.646 -0.000 -0.000 0.000 3/30618 140.0 19.420 19.420 19.420 -0.000 -0.000 0.000 3/30618 150.0 17.594 17.594 17.594 -0.000 -0.000 0.000 3/30618 160.0 16.074 16.074 16.074 -0.000 -0.000 0.000 3/30618 170.0 14.794 14.794 14.794 -0.000 -0.000 0.000 3/30618 180.0 13.701 13.701 13.701 -0.000 -0.000 0.000 3/30618 190.0 12.760 12.760 12.760 -0.000 -0.000 0.000 3/30618 200.0 11.942 11.942 11.942 -0.000 -0.000 0.000 3/30618 210.0 11.224 11.224 11.224 -0.000 -0.000 0.000 3/30618 220.0 10.589 10.589 10.589 -0.000 -0.000 0.000 3/30618 230.0 10.024 10.024 10.024 -0.000 -0.000 0.000 3/30618 240.0 9.517 9.517 9.517 -0.000 -0.000 0.000 3/30618 250.0 9.061 9.061 9.061 -0.000 -0.000 0.000 3/30618 260.0 8.648 8.648 8.648 -0.000 -0.000 0.000 3/30618 270.0 8.273 8.273 8.273 -0.000 -0.000 0.000 3/30618 280.0 7.929 7.929 7.929 -0.000 -0.000 0.000 3/30618 290.0 7.614 7.614 7.614 -0.000 -0.000 0.000 3/30618 300.0 7.324 7.324 7.324 -0.000 -0.000 0.000 3/30618 310.0 7.055 7.055 7.055 -0.000 -0.000 0.000 3/30618 320.0 6.807 6.807 6.807 -0.000 -0.000 0.000 3/30618 330.0 6.576 6.576 6.576 -0.000 -0.000 0.000 3/30618 340.0 6.360 6.360 6.360 -0.000 -0.000 0.000 3/30618 350.0 6.159 6.159 6.159 -0.000 -0.000 0.000 3/30618 360.0 5.971 5.971 5.971 -0.000 -0.000 0.000 3/30618 370.0 5.794 5.794 5.794 -0.000 -0.000 0.000 3/30618 380.0 5.627 5.627 5.627 -0.000 -0.000 0.000 3/30618 390.0 5.470 5.470 5.470 -0.000 -0.000 0.000 3/30618 400.0 5.322 5.322 5.322 -0.000 -0.000 0.000 3/30618 410.0 5.182 5.182 5.182 -0.000 -0.000 0.000 3/30618 420.0 5.049 5.049 5.049 -0.000 -0.000 0.000 3/30618 430.0 4.923 4.923 4.923 -0.000 -0.000 0.000 3/30618 440.0 4.804 4.804 4.804 -0.000 -0.000 0.000 3/30618 450.0 4.690 4.690 4.690 -0.000 -0.000 0.000 3/30618 460.0 4.582 4.582 4.582 -0.000 -0.000 0.000 3/30618 470.0 4.478 4.478 4.478 -0.000 -0.000 0.000 3/30618 480.0 4.379 4.379 4.379 -0.000 -0.000 0.000 3/30618 490.0 4.285 4.285 4.285 -0.000 -0.000 0.000 3/30618 500.0 4.195 4.195 4.195 -0.000 -0.000 0.000 3/30618 510.0 4.108 4.108 4.108 -0.000 -0.000 0.000 3/30618 520.0 4.026 4.026 4.026 -0.000 -0.000 0.000 3/30618 530.0 3.946 3.946 3.946 -0.000 -0.000 0.000 3/30618 540.0 3.870 3.870 3.870 -0.000 -0.000 0.000 3/30618 550.0 3.796 3.796 3.796 -0.000 -0.000 0.000 3/30618 560.0 3.726 3.726 3.726 -0.000 -0.000 0.000 3/30618 570.0 3.657 3.657 3.657 -0.000 -0.000 0.000 3/30618 580.0 3.592 3.592 3.592 -0.000 -0.000 0.000 3/30618 590.0 3.529 3.529 3.529 -0.000 -0.000 0.000 3/30618 600.0 3.468 3.468 3.468 -0.000 -0.000 0.000 3/30618 610.0 3.409 3.409 3.409 -0.000 -0.000 0.000 3/30618 620.0 3.352 3.352 3.352 -0.000 -0.000 0.000 3/30618 630.0 3.297 3.297 3.297 -0.000 -0.000 0.000 3/30618 640.0 3.244 3.244 3.244 -0.000 -0.000 0.000 3/30618 650.0 3.193 3.193 3.193 -0.000 -0.000 0.000 3/30618 660.0 3.143 3.143 3.143 -0.000 -0.000 0.000 3/30618 670.0 3.094 3.094 3.094 -0.000 -0.000 0.000 3/30618 680.0 3.048 3.048 3.048 -0.000 -0.000 0.000 3/30618 690.0 3.002 3.002 3.002 -0.000 -0.000 0.000 3/30618 700.0 2.958 2.958 2.958 -0.000 -0.000 0.000 3/30618 710.0 2.916 2.916 2.916 -0.000 -0.000 0.000 3/30618 720.0 2.874 2.874 2.874 -0.000 -0.000 0.000 3/30618 730.0 2.834 2.834 2.834 -0.000 -0.000 0.000 3/30618 740.0 2.795 2.795 2.795 -0.000 -0.000 0.000 3/30618 750.0 2.756 2.756 2.756 -0.000 -0.000 0.000 3/30618 760.0 2.719 2.719 2.719 -0.000 -0.000 0.000 3/30618 770.0 2.683 2.683 2.683 -0.000 -0.000 0.000 3/30618 780.0 2.648 2.648 2.648 -0.000 -0.000 0.000 3/30618 790.0 2.614 2.614 2.614 -0.000 -0.000 0.000 3/30618 800.0 2.581 2.581 2.581 -0.000 -0.000 0.000 3/30618 810.0 2.548 2.548 2.548 -0.000 -0.000 0.000 3/30618 820.0 2.517 2.517 2.517 -0.000 -0.000 0.000 3/30618 830.0 2.486 2.486 2.486 -0.000 -0.000 0.000 3/30618 840.0 2.456 2.456 2.456 -0.000 -0.000 0.000 3/30618 850.0 2.426 2.426 2.426 -0.000 -0.000 0.000 3/30618 860.0 2.398 2.398 2.398 -0.000 -0.000 0.000 3/30618 870.0 2.370 2.370 2.370 -0.000 -0.000 0.000 3/30618 880.0 2.342 2.342 2.342 -0.000 -0.000 0.000 3/30618 890.0 2.315 2.315 2.315 -0.000 -0.000 0.000 3/30618 900.0 2.289 2.289 2.289 -0.000 -0.000 0.000 3/30618 910.0 2.264 2.264 2.264 -0.000 -0.000 0.000 3/30618 920.0 2.239 2.239 2.239 -0.000 -0.000 0.000 3/30618 930.0 2.214 2.214 2.214 -0.000 -0.000 0.000 3/30618 940.0 2.191 2.191 2.191 -0.000 -0.000 0.000 3/30618 950.0 2.167 2.167 2.167 -0.000 -0.000 0.000 3/30618 960.0 2.144 2.144 2.144 -0.000 -0.000 0.000 3/30618 970.0 2.122 2.122 2.122 -0.000 -0.000 0.000 3/30618 980.0 2.100 2.100 2.100 -0.000 -0.000 0.000 3/30618 990.0 2.078 2.078 2.078 -0.000 -0.000 0.000 3/30618 1000.0 2.057 2.057 2.057 -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 2026-01-08 23:06:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|