----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 20:27:33]------------------------- 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: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-43m (217) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.737499165000000 3.737499165000000 3.737499165000000 b 3.737499165000000 -3.737499165000000 3.737499165000000 c 3.737499165000000 3.737499165000000 -3.737499165000000 Atomic positions (fractional): *1 B 0.25000000000000 0.75000000000000 0.50000000000000 10.811 2 B 0.50000000000000 0.75000000000000 0.25000000000000 10.811 3 B 0.50000000000000 0.25000000000000 0.75000000000000 10.811 4 B 0.75000000000000 0.50000000000000 0.25000000000000 10.811 5 B 0.25000000000000 0.50000000000000 0.75000000000000 10.811 6 B 0.75000000000000 0.25000000000000 0.50000000000000 10.811 *7 O 0.72001077625176 0.44508755927541 0.44508755927541 15.999 8 O 0.00000000000000 0.55491244072459 0.27492321697635 15.999 9 O 0.55491244072459 0.27492321697635 0.00000000000000 15.999 10 O 0.00000000000000 0.27492321697635 0.55491244072459 15.999 11 O 0.72507678302365 0.27998922374824 0.72507678302365 15.999 12 O 0.55491244072459 0.00000000000000 0.27492321697635 15.999 13 O 0.27492321697635 0.00000000000000 0.55491244072459 15.999 14 O 0.27492321697635 0.55491244072459 0.00000000000000 15.999 15 O 0.44508755927541 0.44508755927541 0.72001077625176 15.999 16 O 0.44508755927541 0.72001077625176 0.44508755927541 15.999 17 O 0.27998922374824 0.72507678302365 0.72507678302365 15.999 18 O 0.72507678302365 0.72507678302365 0.27998922374824 15.999 *19 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 *20 Zn 0.30520617277227 0.00000000000000 0.00000000000000 65.380 21 Zn 0.00000000000000 0.30520617277227 0.00000000000000 65.380 22 Zn 0.00000000000000 0.00000000000000 0.30520617277227 65.380 23 Zn 0.69479382722773 0.69479382722773 0.69479382722773 65.380 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.474998329999999 0.000000000000000 0.000000000000000 b 0.000000000000000 7.474998329999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.474998329999999 Atomic positions (fractional): *1 B 0.00000000000000 0.50000000000000 0.75000000000000 10.811 > 1 2 B 0.25000000000000 0.00000000000000 0.50000000000000 10.811 > 2 3 B 0.25000000000000 0.50000000000000 0.00000000000000 10.811 > 3 4 B 0.00000000000000 0.25000000000000 0.50000000000000 10.811 > 4 5 B 0.50000000000000 0.25000000000000 0.00000000000000 10.811 > 5 6 B 0.50000000000000 0.00000000000000 0.75000000000000 10.811 > 6 7 B 0.50000000000000 0.00000000000000 0.25000000000000 10.811 > 1 8 B 0.75000000000000 0.50000000000000 0.00000000000000 10.811 > 2 9 B 0.75000000000000 0.00000000000000 0.50000000000000 10.811 > 3 10 B 0.50000000000000 0.75000000000000 0.00000000000000 10.811 > 4 11 B 0.00000000000000 0.75000000000000 0.50000000000000 10.811 > 5 12 B 0.00000000000000 0.50000000000000 0.25000000000000 10.811 > 6 *13 O 0.58508217114953 0.86000538812588 0.86000538812588 15.999 > 7 14 O 0.91491782885047 0.36000538812588 0.63999461187412 15.999 > 8 15 O 0.86000538812588 0.13999461187412 0.41491782885047 15.999 > 9 16 O 0.41491782885047 0.13999461187412 0.86000538812588 15.999 > 10 17 O 0.13999461187412 0.58508217114953 0.13999461187412 15.999 > 11 18 O 0.36000538812588 0.91491782885047 0.63999461187412 15.999 > 12 19 O 0.13999461187412 0.41491782885047 0.86000538812588 15.999 > 13 20 O 0.13999461187412 0.86000538812588 0.41491782885047 15.999 > 14 21 O 0.36000538812588 0.36000538812588 0.08508217114953 15.999 > 15 22 O 0.86000538812588 0.58508217114953 0.86000538812588 15.999 > 16 23 O 0.58508217114953 0.13999461187412 0.13999461187412 15.999 > 17 24 O 0.13999461187412 0.13999461187412 0.58508217114953 15.999 > 18 *25 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 19 26 O 0.08508217114953 0.36000538812588 0.36000538812588 15.999 > 7 27 O 0.41491782885047 0.86000538812588 0.13999461187412 15.999 > 8 28 O 0.36000538812588 0.63999461187412 0.91491782885047 15.999 > 9 29 O 0.91491782885047 0.63999461187412 0.36000538812588 15.999 > 10 30 O 0.63999461187412 0.08508217114953 0.63999461187412 15.999 > 11 31 O 0.86000538812588 0.41491782885047 0.13999461187412 15.999 > 12 32 O 0.63999461187412 0.91491782885047 0.36000538812588 15.999 > 13 33 O 0.63999461187412 0.36000538812588 0.91491782885047 15.999 > 14 34 O 0.86000538812588 0.86000538812588 0.58508217114953 15.999 > 15 35 O 0.36000538812588 0.08508217114953 0.36000538812588 15.999 > 16 36 O 0.08508217114953 0.63999461187412 0.63999461187412 15.999 > 17 37 O 0.63999461187412 0.63999461187412 0.08508217114953 15.999 > 18 38 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 19 *39 Zn 0.34739691361387 0.65260308638613 0.65260308638613 65.380 > 20 40 Zn 0.65260308638613 0.34739691361387 0.65260308638613 65.380 > 21 41 Zn 0.15260308638613 0.15260308638613 0.84739691361387 65.380 > 22 42 Zn 0.34739691361387 0.34739691361387 0.34739691361387 65.380 > 23 43 Zn 0.84739691361387 0.15260308638613 0.15260308638613 65.380 > 20 44 Zn 0.15260308638613 0.84739691361387 0.15260308638613 65.380 > 21 45 Zn 0.65260308638613 0.65260308638613 0.34739691361387 65.380 > 22 46 Zn 0.84739691361387 0.84739691361387 0.84739691361387 65.380 > 23 -------------------------------- super cell -------------------------------- Lattice vectors: a 7.474998329999999 0.000000000000000 0.000000000000000 b 0.000000000000000 7.474998329999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.474998329999999 Atomic positions (fractional): *1 B 0.00000000000000 0.50000000000000 0.75000000000000 10.811 > 1 2 B 0.25000000000000 0.00000000000000 0.50000000000000 10.811 > 2 3 B 0.25000000000000 0.50000000000000 0.00000000000000 10.811 > 3 4 B 0.00000000000000 0.25000000000000 0.50000000000000 10.811 > 4 5 B 0.50000000000000 0.25000000000000 0.00000000000000 10.811 > 5 6 B 0.50000000000000 0.00000000000000 0.75000000000000 10.811 > 6 7 B 0.50000000000000 0.00000000000000 0.25000000000000 10.811 > 1 8 B 0.75000000000000 0.50000000000000 0.00000000000000 10.811 > 2 9 B 0.75000000000000 0.00000000000000 0.50000000000000 10.811 > 3 10 B 0.50000000000000 0.75000000000000 0.00000000000000 10.811 > 4 11 B 0.00000000000000 0.75000000000000 0.50000000000000 10.811 > 5 12 B 0.00000000000000 0.50000000000000 0.25000000000000 10.811 > 6 *13 O 0.58508217114953 0.86000538812588 0.86000538812588 15.999 > 7 14 O 0.91491782885047 0.36000538812588 0.63999461187412 15.999 > 8 15 O 0.86000538812588 0.13999461187412 0.41491782885047 15.999 > 9 16 O 0.41491782885047 0.13999461187412 0.86000538812588 15.999 > 10 17 O 0.13999461187412 0.58508217114953 0.13999461187412 15.999 > 11 18 O 0.36000538812588 0.91491782885047 0.63999461187412 15.999 > 12 19 O 0.13999461187412 0.41491782885047 0.86000538812588 15.999 > 13 20 O 0.13999461187412 0.86000538812588 0.41491782885047 15.999 > 14 21 O 0.36000538812588 0.36000538812588 0.08508217114953 15.999 > 15 22 O 0.86000538812588 0.58508217114953 0.86000538812588 15.999 > 16 23 O 0.58508217114953 0.13999461187412 0.13999461187412 15.999 > 17 24 O 0.13999461187412 0.13999461187412 0.58508217114953 15.999 > 18 *25 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 19 26 O 0.08508217114953 0.36000538812588 0.36000538812588 15.999 > 7 27 O 0.41491782885047 0.86000538812588 0.13999461187412 15.999 > 8 28 O 0.36000538812588 0.63999461187412 0.91491782885047 15.999 > 9 29 O 0.91491782885047 0.63999461187412 0.36000538812588 15.999 > 10 30 O 0.63999461187412 0.08508217114953 0.63999461187412 15.999 > 11 31 O 0.86000538812588 0.41491782885047 0.13999461187412 15.999 > 12 32 O 0.63999461187412 0.91491782885047 0.36000538812588 15.999 > 13 33 O 0.63999461187412 0.36000538812588 0.91491782885047 15.999 > 14 34 O 0.86000538812588 0.86000538812588 0.58508217114953 15.999 > 15 35 O 0.36000538812588 0.08508217114953 0.36000538812588 15.999 > 16 36 O 0.08508217114953 0.63999461187412 0.63999461187412 15.999 > 17 37 O 0.63999461187412 0.63999461187412 0.08508217114953 15.999 > 18 38 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 19 *39 Zn 0.34739691361387 0.65260308638613 0.65260308638613 65.380 > 20 40 Zn 0.65260308638613 0.34739691361387 0.65260308638613 65.380 > 21 41 Zn 0.15260308638613 0.15260308638613 0.84739691361387 65.380 > 22 42 Zn 0.34739691361387 0.34739691361387 0.34739691361387 65.380 > 23 43 Zn 0.84739691361387 0.15260308638613 0.15260308638613 65.380 > 20 44 Zn 0.15260308638613 0.84739691361387 0.15260308638613 65.380 > 21 45 Zn 0.65260308638613 0.65260308638613 0.34739691361387 65.380 > 22 46 Zn 0.84739691361387 0.84739691361387 0.84739691361387 65.380 > 23 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2942320 0.0000000 0.0000000 0.0000000 3.2942320 0.0000000 0.0000000 0.0000000 3.2942320 -------------------------- Born effective charges -------------------------- 1 B 2.4203429 0.0544310 -0.0000000 -0.0544310 2.4203429 0.0000000 -0.0000000 -0.0000000 2.5304342 2 B 2.5304342 0.0000000 -0.0000000 0.0000000 2.4203429 -0.0544310 -0.0000000 0.0544310 2.4203429 3 B 2.5304342 0.0000000 -0.0000000 0.0000000 2.4203429 0.0544310 -0.0000000 -0.0544310 2.4203429 4 B 2.4203429 0.0000000 -0.0544310 0.0000000 2.5304342 0.0000000 0.0544310 -0.0000000 2.4203429 5 B 2.4203429 0.0000000 0.0544310 0.0000000 2.5304342 0.0000000 -0.0544310 -0.0000000 2.4203429 6 B 2.4203429 -0.0544310 -0.0000000 0.0544310 2.4203429 0.0000000 -0.0000000 -0.0000000 2.5304342 7 O -1.7325578 0.0320009 0.0320009 0.0857158 -1.8065144 0.6876725 0.0857158 0.6876725 -1.8065144 8 O -1.7325578 -0.0320009 0.0320009 -0.0857158 -1.8065144 -0.6876725 0.0857158 -0.6876725 -1.8065144 9 O -1.8065144 -0.6876725 -0.0857158 -0.6876725 -1.8065144 0.0857158 -0.0320009 0.0320009 -1.7325578 10 O -1.7325578 0.0320009 -0.0320009 0.0857158 -1.8065144 -0.6876725 -0.0857158 -0.6876725 -1.8065144 11 O -1.8065144 -0.0857158 0.6876725 -0.0320009 -1.7325578 -0.0320009 0.6876725 -0.0857158 -1.8065144 12 O -1.8065144 -0.0857158 -0.6876725 -0.0320009 -1.7325578 0.0320009 -0.6876725 0.0857158 -1.8065144 13 O -1.8065144 0.0857158 -0.6876725 0.0320009 -1.7325578 -0.0320009 -0.6876725 -0.0857158 -1.8065144 14 O -1.8065144 -0.6876725 0.0857158 -0.6876725 -1.8065144 -0.0857158 0.0320009 -0.0320009 -1.7325578 15 O -1.8065144 0.6876725 0.0857158 0.6876725 -1.8065144 0.0857158 0.0320009 0.0320009 -1.7325578 16 O -1.8065144 0.0857158 0.6876725 0.0320009 -1.7325578 0.0320009 0.6876725 0.0857158 -1.8065144 17 O -1.7325578 -0.0320009 -0.0320009 -0.0857158 -1.8065144 0.6876725 -0.0857158 0.6876725 -1.8065144 18 O -1.8065144 0.6876725 -0.0857158 0.6876725 -1.8065144 -0.0857158 -0.0320009 -0.0320009 -1.7325578 19 O -1.8470726 0.0000000 -0.0000000 0.0000000 -1.8470726 0.0000000 -0.0000000 -0.0000000 -1.8470726 20 Zn 2.1217947 -0.0914725 -0.0914725 -0.0914725 2.1217947 0.0914725 -0.0914725 0.0914725 2.1217947 21 Zn 2.1217947 -0.0914725 0.0914725 -0.0914725 2.1217947 -0.0914725 0.0914725 -0.0914725 2.1217947 22 Zn 2.1217947 0.0914725 -0.0914725 0.0914725 2.1217947 -0.0914725 -0.0914725 -0.0914725 2.1217947 23 Zn 2.1217947 0.0914725 0.0914725 0.0914725 2.1217947 0.0914725 0.0914725 0.0914725 2.1217947 ---------------------------------------------------------------------------- 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: 138/138 Permutation basis: 5721/5721 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 235 Number of blocks in projector: 235 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: 140 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 95 Use standard eigh solver. Tree of FC basis block matrices: - (235, 224), data: False |-- (95, 89), data: True |-- (140, 135), data: True ----- Solver_atoms: 1 -- 46 / 46 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 160 - Time: 0.160 Solver_block: 160 / 160 - Time: 0.065 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.226 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 138/138 Permutation basis: 5721/5721 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 235 Number of blocks in projector: 235 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: 140 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 95 Use standard eigh solver. Tree of FC basis block matrices: - (235, 224), data: False |-- (95, 89), data: True |-- (140, 135), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 20:27:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:27:39]------------------------- 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: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-43m (217) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.737499165000000 3.737499165000000 3.737499165000000 b 3.737499165000000 -3.737499165000000 3.737499165000000 c 3.737499165000000 3.737499165000000 -3.737499165000000 Atomic positions (fractional): 1 B 0.25000000000000 0.75000000000000 0.50000000000000 10.811 2 B 0.50000000000000 0.75000000000000 0.25000000000000 10.811 3 B 0.50000000000000 0.25000000000000 0.75000000000000 10.811 4 B 0.75000000000000 0.50000000000000 0.25000000000000 10.811 5 B 0.25000000000000 0.50000000000000 0.75000000000000 10.811 6 B 0.75000000000000 0.25000000000000 0.50000000000000 10.811 7 O 0.72001077625176 0.44508755927541 0.44508755927541 15.999 8 O 0.00000000000000 0.55491244072459 0.27492321697635 15.999 9 O 0.55491244072459 0.27492321697635 0.00000000000000 15.999 10 O 0.00000000000000 0.27492321697635 0.55491244072459 15.999 11 O 0.72507678302365 0.27998922374824 0.72507678302365 15.999 12 O 0.55491244072459 0.00000000000000 0.27492321697635 15.999 13 O 0.27492321697635 0.00000000000000 0.55491244072459 15.999 14 O 0.27492321697635 0.55491244072459 0.00000000000000 15.999 15 O 0.44508755927541 0.44508755927541 0.72001077625176 15.999 16 O 0.44508755927541 0.72001077625176 0.44508755927541 15.999 17 O 0.27998922374824 0.72507678302365 0.72507678302365 15.999 18 O 0.72507678302365 0.72507678302365 0.27998922374824 15.999 19 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 20 Zn 0.30520617277227 0.00000000000000 0.00000000000000 65.380 21 Zn 0.00000000000000 0.30520617277227 0.00000000000000 65.380 22 Zn 0.00000000000000 0.00000000000000 0.30520617277227 65.380 23 Zn 0.69479382722773 0.69479382722773 0.69479382722773 65.380 -------------------------------- supercell --------------------------------- Lattice vectors: a 7.474998329999999 0.000000000000000 0.000000000000000 b 0.000000000000000 7.474998329999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.474998329999999 Atomic positions (fractional): 1 B 0.00000000000000 0.50000000000000 0.75000000000000 10.811 > 1 2 B 0.25000000000000 0.00000000000000 0.50000000000000 10.811 > 2 3 B 0.25000000000000 0.50000000000000 0.00000000000000 10.811 > 3 4 B 0.00000000000000 0.25000000000000 0.50000000000000 10.811 > 4 5 B 0.50000000000000 0.25000000000000 0.00000000000000 10.811 > 5 6 B 0.50000000000000 0.00000000000000 0.75000000000000 10.811 > 6 7 B 0.50000000000000 0.00000000000000 0.25000000000000 10.811 > 1 8 B 0.75000000000000 0.50000000000000 0.00000000000000 10.811 > 2 9 B 0.75000000000000 0.00000000000000 0.50000000000000 10.811 > 3 10 B 0.50000000000000 0.75000000000000 0.00000000000000 10.811 > 4 11 B 0.00000000000000 0.75000000000000 0.50000000000000 10.811 > 5 12 B 0.00000000000000 0.50000000000000 0.25000000000000 10.811 > 6 13 O 0.58508217114953 0.86000538812588 0.86000538812588 15.999 > 13 14 O 0.91491782885047 0.36000538812588 0.63999461187412 15.999 > 14 15 O 0.86000538812588 0.13999461187412 0.41491782885047 15.999 > 15 16 O 0.41491782885047 0.13999461187412 0.86000538812588 15.999 > 16 17 O 0.13999461187412 0.58508217114953 0.13999461187412 15.999 > 17 18 O 0.36000538812588 0.91491782885047 0.63999461187412 15.999 > 18 19 O 0.13999461187412 0.41491782885047 0.86000538812588 15.999 > 19 20 O 0.13999461187412 0.86000538812588 0.41491782885047 15.999 > 20 21 O 0.36000538812588 0.36000538812588 0.08508217114953 15.999 > 21 22 O 0.86000538812588 0.58508217114953 0.86000538812588 15.999 > 22 23 O 0.58508217114953 0.13999461187412 0.13999461187412 15.999 > 23 24 O 0.13999461187412 0.13999461187412 0.58508217114953 15.999 > 24 25 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 25 26 O 0.08508217114953 0.36000538812588 0.36000538812588 15.999 > 13 27 O 0.41491782885047 0.86000538812588 0.13999461187412 15.999 > 14 28 O 0.36000538812588 0.63999461187412 0.91491782885047 15.999 > 15 29 O 0.91491782885047 0.63999461187412 0.36000538812588 15.999 > 16 30 O 0.63999461187412 0.08508217114953 0.63999461187412 15.999 > 17 31 O 0.86000538812588 0.41491782885047 0.13999461187412 15.999 > 18 32 O 0.63999461187412 0.91491782885047 0.36000538812588 15.999 > 19 33 O 0.63999461187412 0.36000538812588 0.91491782885047 15.999 > 20 34 O 0.86000538812588 0.86000538812588 0.58508217114953 15.999 > 21 35 O 0.36000538812588 0.08508217114953 0.36000538812588 15.999 > 22 36 O 0.08508217114953 0.63999461187412 0.63999461187412 15.999 > 23 37 O 0.63999461187412 0.63999461187412 0.08508217114953 15.999 > 24 38 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 25 39 Zn 0.34739691361387 0.65260308638613 0.65260308638613 65.380 > 39 40 Zn 0.65260308638613 0.34739691361387 0.65260308638613 65.380 > 40 41 Zn 0.15260308638613 0.15260308638613 0.84739691361387 65.380 > 41 42 Zn 0.34739691361387 0.34739691361387 0.34739691361387 65.380 > 42 43 Zn 0.84739691361387 0.15260308638613 0.15260308638613 65.380 > 39 44 Zn 0.15260308638613 0.84739691361387 0.15260308638613 65.380 > 40 45 Zn 0.65260308638613 0.65260308638613 0.34739691361387 65.380 > 41 46 Zn 0.84739691361387 0.84739691361387 0.84739691361387 65.380 > 42 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2942320 0.0000000 0.0000000 0.0000000 3.2942320 0.0000000 0.0000000 0.0000000 3.2942320 -------------------------- Born effective charges -------------------------- 1 B 2.4203429 0.0544310 -0.0000000 -0.0544310 2.4203429 0.0000000 -0.0000000 -0.0000000 2.5304342 2 B 2.5304342 0.0000000 -0.0000000 0.0000000 2.4203429 -0.0544310 -0.0000000 0.0544310 2.4203429 3 B 2.5304342 0.0000000 -0.0000000 0.0000000 2.4203429 0.0544310 -0.0000000 -0.0544310 2.4203429 4 B 2.4203429 0.0000000 -0.0544310 0.0000000 2.5304342 0.0000000 0.0544310 -0.0000000 2.4203429 5 B 2.4203429 0.0000000 0.0544310 0.0000000 2.5304342 0.0000000 -0.0544310 -0.0000000 2.4203429 6 B 2.4203429 -0.0544310 -0.0000000 0.0544310 2.4203429 0.0000000 -0.0000000 -0.0000000 2.5304342 7 O -1.7325578 0.0320009 0.0320009 0.0857158 -1.8065144 0.6876725 0.0857158 0.6876725 -1.8065144 8 O -1.7325578 -0.0320009 0.0320009 -0.0857158 -1.8065144 -0.6876725 0.0857158 -0.6876725 -1.8065144 9 O -1.8065144 -0.6876725 -0.0857158 -0.6876725 -1.8065144 0.0857158 -0.0320009 0.0320009 -1.7325578 10 O -1.7325578 0.0320009 -0.0320009 0.0857158 -1.8065144 -0.6876725 -0.0857158 -0.6876725 -1.8065144 11 O -1.8065144 -0.0857158 0.6876725 -0.0320009 -1.7325578 -0.0320009 0.6876725 -0.0857158 -1.8065144 12 O -1.8065144 -0.0857158 -0.6876725 -0.0320009 -1.7325578 0.0320009 -0.6876725 0.0857158 -1.8065144 13 O -1.8065144 0.0857158 -0.6876725 0.0320009 -1.7325578 -0.0320009 -0.6876725 -0.0857158 -1.8065144 14 O -1.8065144 -0.6876725 0.0857158 -0.6876725 -1.8065144 -0.0857158 0.0320009 -0.0320009 -1.7325578 15 O -1.8065144 0.6876725 0.0857158 0.6876725 -1.8065144 0.0857158 0.0320009 0.0320009 -1.7325578 16 O -1.8065144 0.0857158 0.6876725 0.0320009 -1.7325578 0.0320009 0.6876725 0.0857158 -1.8065144 17 O -1.7325578 -0.0320009 -0.0320009 -0.0857158 -1.8065144 0.6876725 -0.0857158 0.6876725 -1.8065144 18 O -1.8065144 0.6876725 -0.0857158 0.6876725 -1.8065144 -0.0857158 -0.0320009 -0.0320009 -1.7325578 19 O -1.8470726 0.0000000 -0.0000000 0.0000000 -1.8470726 0.0000000 -0.0000000 -0.0000000 -1.8470726 20 Zn 2.1217947 -0.0914725 -0.0914725 -0.0914725 2.1217947 0.0914725 -0.0914725 0.0914725 2.1217947 21 Zn 2.1217947 -0.0914725 0.0914725 -0.0914725 2.1217947 -0.0914725 0.0914725 -0.0914725 2.1217947 22 Zn 2.1217947 0.0914725 -0.0914725 0.0914725 2.1217947 -0.0914725 -0.0914725 -0.0914725 2.1217947 23 Zn 2.1217947 0.0914725 0.0914725 0.0914725 2.1217947 0.0914725 0.0914725 0.0914725 2.1217947 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 39, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (xyz) -0.00000001 (xyz) -0.00000001 (xyz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000001 (yx) -0.00000001 (yx) 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 2026-01-07 20:27:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:27:42]------------------------- 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: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-43m (217) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.737499165000000 3.737499165000000 3.737499165000000 b 3.737499165000000 -3.737499165000000 3.737499165000000 c 3.737499165000000 3.737499165000000 -3.737499165000000 Atomic positions (fractional): 1 B 0.25000000000000 0.75000000000000 0.50000000000000 10.811 2 B 0.50000000000000 0.75000000000000 0.25000000000000 10.811 3 B 0.50000000000000 0.25000000000000 0.75000000000000 10.811 4 B 0.75000000000000 0.50000000000000 0.25000000000000 10.811 5 B 0.25000000000000 0.50000000000000 0.75000000000000 10.811 6 B 0.75000000000000 0.25000000000000 0.50000000000000 10.811 7 O 0.72001077625176 0.44508755927541 0.44508755927541 15.999 8 O 0.00000000000000 0.55491244072459 0.27492321697635 15.999 9 O 0.55491244072459 0.27492321697635 0.00000000000000 15.999 10 O 0.00000000000000 0.27492321697635 0.55491244072459 15.999 11 O 0.72507678302365 0.27998922374824 0.72507678302365 15.999 12 O 0.55491244072459 0.00000000000000 0.27492321697635 15.999 13 O 0.27492321697635 0.00000000000000 0.55491244072459 15.999 14 O 0.27492321697635 0.55491244072459 0.00000000000000 15.999 15 O 0.44508755927541 0.44508755927541 0.72001077625176 15.999 16 O 0.44508755927541 0.72001077625176 0.44508755927541 15.999 17 O 0.27998922374824 0.72507678302365 0.72507678302365 15.999 18 O 0.72507678302365 0.72507678302365 0.27998922374824 15.999 19 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 20 Zn 0.30520617277227 0.00000000000000 0.00000000000000 65.380 21 Zn 0.00000000000000 0.30520617277227 0.00000000000000 65.380 22 Zn 0.00000000000000 0.00000000000000 0.30520617277227 65.380 23 Zn 0.69479382722773 0.69479382722773 0.69479382722773 65.380 -------------------------------- supercell --------------------------------- Lattice vectors: a 7.474998329999999 0.000000000000000 0.000000000000000 b 0.000000000000000 7.474998329999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.474998329999999 Atomic positions (fractional): 1 B 0.00000000000000 0.50000000000000 0.75000000000000 10.811 > 1 2 B 0.25000000000000 0.00000000000000 0.50000000000000 10.811 > 2 3 B 0.25000000000000 0.50000000000000 0.00000000000000 10.811 > 3 4 B 0.00000000000000 0.25000000000000 0.50000000000000 10.811 > 4 5 B 0.50000000000000 0.25000000000000 0.00000000000000 10.811 > 5 6 B 0.50000000000000 0.00000000000000 0.75000000000000 10.811 > 6 7 B 0.50000000000000 0.00000000000000 0.25000000000000 10.811 > 1 8 B 0.75000000000000 0.50000000000000 0.00000000000000 10.811 > 2 9 B 0.75000000000000 0.00000000000000 0.50000000000000 10.811 > 3 10 B 0.50000000000000 0.75000000000000 0.00000000000000 10.811 > 4 11 B 0.00000000000000 0.75000000000000 0.50000000000000 10.811 > 5 12 B 0.00000000000000 0.50000000000000 0.25000000000000 10.811 > 6 13 O 0.58508217114953 0.86000538812588 0.86000538812588 15.999 > 13 14 O 0.91491782885047 0.36000538812588 0.63999461187412 15.999 > 14 15 O 0.86000538812588 0.13999461187412 0.41491782885047 15.999 > 15 16 O 0.41491782885047 0.13999461187412 0.86000538812588 15.999 > 16 17 O 0.13999461187412 0.58508217114953 0.13999461187412 15.999 > 17 18 O 0.36000538812588 0.91491782885047 0.63999461187412 15.999 > 18 19 O 0.13999461187412 0.41491782885047 0.86000538812588 15.999 > 19 20 O 0.13999461187412 0.86000538812588 0.41491782885047 15.999 > 20 21 O 0.36000538812588 0.36000538812588 0.08508217114953 15.999 > 21 22 O 0.86000538812588 0.58508217114953 0.86000538812588 15.999 > 22 23 O 0.58508217114953 0.13999461187412 0.13999461187412 15.999 > 23 24 O 0.13999461187412 0.13999461187412 0.58508217114953 15.999 > 24 25 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 25 26 O 0.08508217114953 0.36000538812588 0.36000538812588 15.999 > 13 27 O 0.41491782885047 0.86000538812588 0.13999461187412 15.999 > 14 28 O 0.36000538812588 0.63999461187412 0.91491782885047 15.999 > 15 29 O 0.91491782885047 0.63999461187412 0.36000538812588 15.999 > 16 30 O 0.63999461187412 0.08508217114953 0.63999461187412 15.999 > 17 31 O 0.86000538812588 0.41491782885047 0.13999461187412 15.999 > 18 32 O 0.63999461187412 0.91491782885047 0.36000538812588 15.999 > 19 33 O 0.63999461187412 0.36000538812588 0.91491782885047 15.999 > 20 34 O 0.86000538812588 0.86000538812588 0.58508217114953 15.999 > 21 35 O 0.36000538812588 0.08508217114953 0.36000538812588 15.999 > 22 36 O 0.08508217114953 0.63999461187412 0.63999461187412 15.999 > 23 37 O 0.63999461187412 0.63999461187412 0.08508217114953 15.999 > 24 38 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 25 39 Zn 0.34739691361387 0.65260308638613 0.65260308638613 65.380 > 39 40 Zn 0.65260308638613 0.34739691361387 0.65260308638613 65.380 > 40 41 Zn 0.15260308638613 0.15260308638613 0.84739691361387 65.380 > 41 42 Zn 0.34739691361387 0.34739691361387 0.34739691361387 65.380 > 42 43 Zn 0.84739691361387 0.15260308638613 0.15260308638613 65.380 > 39 44 Zn 0.15260308638613 0.84739691361387 0.15260308638613 65.380 > 40 45 Zn 0.65260308638613 0.65260308638613 0.34739691361387 65.380 > 41 46 Zn 0.84739691361387 0.84739691361387 0.84739691361387 65.380 > 42 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.2942320 0.0000000 0.0000000 0.0000000 3.2942320 0.0000000 0.0000000 0.0000000 3.2942320 -------------------------- Born effective charges -------------------------- 1 B 2.4203429 0.0544310 -0.0000000 -0.0544310 2.4203429 0.0000000 -0.0000000 -0.0000000 2.5304342 2 B 2.5304342 0.0000000 -0.0000000 0.0000000 2.4203429 -0.0544310 -0.0000000 0.0544310 2.4203429 3 B 2.5304342 0.0000000 -0.0000000 0.0000000 2.4203429 0.0544310 -0.0000000 -0.0544310 2.4203429 4 B 2.4203429 0.0000000 -0.0544310 0.0000000 2.5304342 0.0000000 0.0544310 -0.0000000 2.4203429 5 B 2.4203429 0.0000000 0.0544310 0.0000000 2.5304342 0.0000000 -0.0544310 -0.0000000 2.4203429 6 B 2.4203429 -0.0544310 -0.0000000 0.0544310 2.4203429 0.0000000 -0.0000000 -0.0000000 2.5304342 7 O -1.7325578 0.0320009 0.0320009 0.0857158 -1.8065144 0.6876725 0.0857158 0.6876725 -1.8065144 8 O -1.7325578 -0.0320009 0.0320009 -0.0857158 -1.8065144 -0.6876725 0.0857158 -0.6876725 -1.8065144 9 O -1.8065144 -0.6876725 -0.0857158 -0.6876725 -1.8065144 0.0857158 -0.0320009 0.0320009 -1.7325578 10 O -1.7325578 0.0320009 -0.0320009 0.0857158 -1.8065144 -0.6876725 -0.0857158 -0.6876725 -1.8065144 11 O -1.8065144 -0.0857158 0.6876725 -0.0320009 -1.7325578 -0.0320009 0.6876725 -0.0857158 -1.8065144 12 O -1.8065144 -0.0857158 -0.6876725 -0.0320009 -1.7325578 0.0320009 -0.6876725 0.0857158 -1.8065144 13 O -1.8065144 0.0857158 -0.6876725 0.0320009 -1.7325578 -0.0320009 -0.6876725 -0.0857158 -1.8065144 14 O -1.8065144 -0.6876725 0.0857158 -0.6876725 -1.8065144 -0.0857158 0.0320009 -0.0320009 -1.7325578 15 O -1.8065144 0.6876725 0.0857158 0.6876725 -1.8065144 0.0857158 0.0320009 0.0320009 -1.7325578 16 O -1.8065144 0.0857158 0.6876725 0.0320009 -1.7325578 0.0320009 0.6876725 0.0857158 -1.8065144 17 O -1.7325578 -0.0320009 -0.0320009 -0.0857158 -1.8065144 0.6876725 -0.0857158 0.6876725 -1.8065144 18 O -1.8065144 0.6876725 -0.0857158 0.6876725 -1.8065144 -0.0857158 -0.0320009 -0.0320009 -1.7325578 19 O -1.8470726 0.0000000 -0.0000000 0.0000000 -1.8470726 0.0000000 -0.0000000 -0.0000000 -1.8470726 20 Zn 2.1217947 -0.0914725 -0.0914725 -0.0914725 2.1217947 0.0914725 -0.0914725 0.0914725 2.1217947 21 Zn 2.1217947 -0.0914725 0.0914725 -0.0914725 2.1217947 -0.0914725 0.0914725 -0.0914725 2.1217947 22 Zn 2.1217947 0.0914725 -0.0914725 0.0914725 2.1217947 -0.0914725 -0.0914725 -0.0914725 2.1217947 23 Zn 2.1217947 0.0914725 0.0914725 0.0914725 2.1217947 0.0914725 0.0914725 0.0914725 2.1217947 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (xyz) -0.00000001 (xyz) -0.00000001 (xyz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 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: 0.70, Number of G-points: 321, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/35) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 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 4.067 ( 0.000 0.000 0.000) 0.000 4.067 ( 0.000 0.000 0.000) 0.000 4.067 ( 0.000 0.000 0.000) 0.000 5.250 ( 0.000 -0.000 0.000) 0.000 5.250 ( 0.000 0.000 0.000) 0.000 5.250 ( -0.000 -0.000 0.000) 0.000 5.317 ( 0.000 0.000 0.000) 0.000 5.317 ( 0.000 0.000 0.000) 0.000 5.682 ( 0.000 0.000 0.000) 0.000 5.682 ( -0.000 0.000 0.000) 0.000 5.682 ( 0.000 0.000 0.000) 0.000 7.473 ( 0.000 -0.000 -0.000) 0.000 8.051 ( -0.000 -0.000 0.000) 0.000 8.051 ( -0.000 0.000 0.000) 0.000 8.051 ( 0.000 0.000 0.000) 0.000 8.390 ( -0.000 0.000 0.000) 0.000 8.390 ( 0.000 -0.000 0.000) 0.000 8.390 ( -0.000 -0.000 0.000) 0.000 12.008 ( 0.000 0.000 0.000) 0.000 12.008 ( -0.000 -0.000 0.000) 0.000 12.102 ( -0.000 0.000 -0.000) 0.000 12.123 ( 0.000 -0.000 0.000) 0.000 13.149 ( -0.000 0.000 0.000) 0.000 13.149 ( 0.000 0.000 0.000) 0.000 13.149 ( -0.000 -0.000 0.000) 0.000 13.529 ( -0.000 -0.000 0.000) 0.000 13.529 ( 0.000 0.000 0.000) 0.000 13.529 ( -0.000 -0.000 -0.000) 0.000 13.970 ( 0.000 0.000 0.000) 0.000 13.970 ( -0.000 0.000 0.000) 0.000 13.970 ( 0.000 -0.000 0.000) 0.000 19.175 ( -0.000 -0.000 0.000) 0.000 19.175 ( 0.000 -0.000 0.000) 0.000 19.175 ( 0.000 -0.000 -0.000) 0.000 19.249 ( 0.000 0.000 0.000) 0.000 19.249 ( -0.000 0.000 0.000) 0.000 19.249 ( 0.000 -0.000 0.000) 0.000 20.844 ( 0.000 -0.000 -0.000) 0.000 20.844 ( 0.000 -0.000 -0.000) 0.000 20.844 ( -0.000 0.000 0.000) 0.000 21.189 ( 0.000 0.000 0.000) 0.000 21.189 ( -0.000 -0.000 -0.000) 0.000 21.535 ( 0.000 0.000 -0.000) 0.000 23.552 ( 0.000 0.000 0.000) 0.000 23.552 ( -0.000 0.000 0.000) 0.000 23.552 ( -0.000 -0.000 0.000) 0.000 24.689 ( -0.000 0.000 -0.000) 0.000 24.689 ( -0.000 -0.000 -0.000) 0.000 27.122 ( -0.000 0.000 0.000) 0.000 27.631 ( 0.000 -0.000 0.000) 0.000 27.631 ( 0.000 0.000 0.000) 0.000 27.631 ( 0.000 -0.000 0.000) 0.000 27.810 ( -0.000 0.000 0.000) 0.000 27.810 ( -0.000 0.000 0.000) 0.000 27.810 ( -0.000 -0.000 -0.000) 0.000 30.704 ( 0.000 -0.000 0.000) 0.000 30.704 ( -0.000 0.000 0.000) 0.000 30.704 ( -0.000 -0.000 0.000) 0.000 31.530 ( 0.000 0.000 0.000) 0.000 31.530 ( -0.000 -0.000 0.000) 0.000 31.530 ( 0.000 -0.000 -0.000) 0.000 31.957 ( 0.000 -0.000 0.000) 0.000 31.957 ( 0.000 0.000 0.000) 0.000 31.957 ( -0.000 -0.000 -0.000) 0.000 32.066 ( -0.000 0.000 0.000) 0.000 32.066 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/35) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.979 ( -0.000 32.190 32.190) 45.524 1.039 ( -0.000 34.175 34.175) 48.331 1.753 ( -0.000 57.467 57.467) 81.271 4.085 ( -0.000 0.969 0.969) 1.371 4.090 ( -0.000 1.347 1.347) 1.905 4.097 ( -0.000 2.153 2.153) 3.045 5.161 ( 0.000 -6.832 -6.832) 9.661 5.218 ( 0.000 -5.386 -5.386) 7.617 5.220 ( 0.000 -2.552 -2.552) 3.609 5.238 ( 0.000 -1.908 -1.908) 2.698 5.315 ( 0.000 -0.087 -0.087) 0.123 5.725 ( -0.000 2.242 2.242) 3.171 5.729 ( -0.000 2.962 2.962) 4.189 6.358 ( 0.000 -2.857 -2.857) 4.041 7.447 ( 0.000 -1.319 -1.319) 1.866 7.888 ( 0.000 -7.890 -7.890) 11.159 7.897 ( 0.000 -6.951 -6.951) 9.830 8.208 ( 0.000 -11.183 -11.183) 15.815 8.437 ( -0.000 6.636 6.636) 9.385 8.580 ( -0.000 10.008 10.008) 14.153 8.608 ( -0.000 11.049 11.049) 15.626 11.799 ( 0.000 -13.029 -13.029) 18.426 11.951 ( 0.000 -3.277 -3.277) 4.634 12.016 ( 0.000 -6.547 -6.547) 9.259 12.316 ( -0.000 12.871 12.871) 18.202 12.812 ( 0.000 -14.622 -14.622) 20.678 12.890 ( 0.000 -10.226 -10.226) 14.461 13.356 ( -0.000 13.175 13.175) 18.633 13.666 ( -0.000 8.524 8.524) 12.054 13.811 ( -0.000 8.876 8.876) 12.552 13.876 ( -0.000 12.022 12.022) 17.001 14.026 ( -0.000 7.123 7.123) 10.073 14.034 ( -0.000 6.952 6.952) 9.832 14.466 ( 0.000 -0.970 -0.970) 1.371 18.444 ( 0.000 -29.343 -29.343) 41.498 18.488 ( 0.000 -26.952 -26.952) 38.116 19.011 ( 0.000 -10.577 -10.577) 14.958 19.119 ( 0.000 -9.092 -9.092) 12.858 19.617 ( -0.000 5.582 5.582) 7.894 19.710 ( -0.000 12.520 12.520) 17.707 20.683 ( 0.000 -5.753 -5.753) 8.136 20.872 ( 0.000 -0.082 -0.082) 0.116 21.163 ( 0.000 -2.887 -2.887) 4.083 21.386 ( -0.000 8.861 8.861) 12.531 21.414 ( -0.000 8.805 8.805) 12.452 21.616 ( -0.000 4.062 4.062) 5.744 23.310 ( 0.000 -12.013 -12.013) 16.988 23.500 ( 0.000 -2.722 -2.722) 3.849 23.732 ( -0.000 11.827 11.827) 16.726 24.884 ( -0.000 11.832 11.832) 16.733 25.045 ( -0.000 19.657 19.657) 27.799 27.165 ( -0.000 2.779 2.779) 3.930 27.583 ( 0.000 -2.679 -2.679) 3.789 27.605 ( 0.000 -1.437 -1.437) 2.032 27.798 ( 0.000 -0.790 -0.790) 1.117 27.831 ( -0.000 1.038 1.038) 1.468 27.843 ( -0.000 1.690 1.690) 2.390 30.097 ( 0.000 -4.898 -4.898) 6.927 30.500 ( 0.000 -9.731 -9.731) 13.761 30.569 ( 0.000 -8.287 -8.287) 11.720 30.770 ( 0.000 -3.274 -3.274) 4.630 31.306 ( 0.000 -12.334 -12.334) 17.443 31.676 ( -0.000 7.619 7.619) 10.775 31.900 ( 0.000 -1.090 -1.090) 1.542 31.938 ( -0.000 0.230 0.230) 0.325 32.074 ( -0.000 6.214 6.214) 8.787 32.167 ( -0.000 3.991 3.991) 5.645 32.207 ( -0.000 6.467 6.467) 9.146 34.793 ( -0.000 1.875 1.875) 2.651 ======================= Grid point 2 (3/35) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.892 ( -0.000 28.867 28.867) 40.824 2.007 ( -0.000 30.502 30.502) 43.136 3.357 ( -0.000 49.005 49.005) 69.304 4.117 ( -0.000 1.169 1.169) 1.654 4.126 ( -0.000 0.516 0.516) 0.730 4.193 ( -0.000 4.131 4.131) 5.841 4.844 ( 0.000 -13.758 -13.758) 19.457 5.004 ( 0.000 -7.981 -7.981) 11.286 5.135 ( 0.000 -3.566 -3.566) 5.043 5.171 ( 0.000 -2.128 -2.128) 3.009 5.320 ( -0.000 0.403 0.403) 0.570 5.785 ( -0.000 1.467 1.467) 2.075 5.853 ( -0.000 5.551 5.551) 7.850 6.346 ( -0.000 2.972 2.972) 4.203 7.395 ( 0.000 -2.763 -2.763) 3.908 7.667 ( 0.000 -5.990 -5.990) 8.472 7.669 ( 0.000 -10.541 -10.541) 14.907 7.850 ( 0.000 -9.278 -9.278) 13.121 8.611 ( -0.000 3.884 3.884) 5.493 8.908 ( -0.000 11.371 11.371) 16.082 8.965 ( -0.000 12.551 12.551) 17.749 11.324 ( 0.000 -17.360 -17.360) 24.551 11.775 ( 0.000 -9.094 -9.094) 12.861 11.840 ( 0.000 -4.285 -4.285) 6.060 12.319 ( 0.000 -13.233 -13.233) 18.714 12.617 ( 0.000 -8.323 -8.323) 11.771 12.868 ( -0.000 18.545 18.545) 26.226 13.854 ( -0.000 15.265 15.265) 21.589 13.924 ( -0.000 5.219 5.219) 7.380 13.938 ( -0.000 5.492 5.492) 7.767 14.070 ( -0.000 10.070 10.070) 14.240 14.405 ( -0.000 1.882 1.882) 2.661 14.431 ( -0.000 17.048 17.048) 24.110 14.503 ( -0.000 13.883 13.883) 19.634 17.529 ( 0.000 -31.314 -31.314) 44.285 17.645 ( 0.000 -29.153 -29.153) 41.228 18.611 ( 0.000 -15.200 -15.200) 21.497 18.685 ( 0.000 -19.994 -19.994) 28.276 19.602 ( 0.000 -4.385 -4.385) 6.202 19.991 ( -0.000 7.061 7.061) 9.986 20.598 ( 0.000 -0.749 -0.749) 1.059 20.814 ( 0.000 -3.079 -3.079) 4.354 21.033 ( 0.000 -5.391 -5.391) 7.624 21.615 ( -0.000 6.078 6.078) 8.595 21.712 ( -0.000 3.273 3.273) 4.629 21.821 ( -0.000 14.693 14.693) 20.779 23.002 ( 0.000 -7.406 -7.406) 10.474 23.428 ( 0.000 -1.823 -1.823) 2.578 24.213 ( -0.000 19.393 19.393) 27.426 25.302 ( -0.000 14.939 14.939) 21.126 25.684 ( -0.000 21.809 21.809) 30.843 27.272 ( -0.000 4.065 4.065) 5.749 27.498 ( 0.000 -2.712 -2.712) 3.835 27.562 ( 0.000 -1.248 -1.248) 1.766 27.766 ( 0.000 -1.266 -1.266) 1.790 27.852 ( -0.000 0.137 0.137) 0.193 27.885 ( -0.000 0.850 0.850) 1.202 29.840 ( 0.000 -11.201 -11.201) 15.840 30.160 ( 0.000 -12.876 -12.876) 18.209 30.273 ( 0.000 -10.619 -10.619) 15.018 30.770 ( -0.000 3.934 3.934) 5.564 30.889 ( 0.000 -14.903 -14.903) 21.077 31.741 ( 0.000 -2.365 -2.365) 3.345 31.979 ( -0.000 2.419 2.419) 3.421 32.040 ( -0.000 7.442 7.442) 10.524 32.252 ( -0.000 2.447 2.447) 3.460 32.268 ( -0.000 6.263 6.263) 8.857 32.372 ( -0.000 4.196 4.196) 5.934 34.870 ( -0.000 3.127 3.127) 4.422 ======================= Grid point 3 (4/35) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.675 ( -0.000 23.522 23.522) 33.265 2.816 ( -0.000 23.147 23.147) 32.735 4.051 ( 0.000 -5.911 -5.911) 8.359 4.157 ( -0.000 1.544 1.544) 2.183 4.325 ( -0.000 4.336 4.336) 6.132 4.408 ( 0.000 -7.187 -7.187) 10.164 4.588 ( -0.000 24.371 24.371) 34.465 4.774 ( 0.000 -6.859 -6.859) 9.700 5.017 ( 0.000 -4.192 -4.192) 5.928 5.134 ( 0.000 -0.195 -0.195) 0.276 5.339 ( -0.000 0.835 0.835) 1.181 5.797 ( 0.000 -0.806 -0.806) 1.140 6.076 ( -0.000 9.258 9.258) 13.093 6.566 ( -0.000 12.530 12.530) 17.719 7.249 ( 0.000 -6.488 -6.488) 9.176 7.285 ( 0.000 -12.402 -12.402) 17.540 7.578 ( 0.000 -0.015 -0.015) 0.022 7.709 ( 0.000 -2.146 -2.146) 3.034 8.598 ( 0.000 -5.955 -5.955) 8.421 9.226 ( -0.000 9.568 9.568) 13.531 9.333 ( -0.000 11.685 11.685) 16.525 10.853 ( 0.000 -12.986 -12.986) 18.365 11.503 ( 0.000 -8.762 -8.762) 12.391 11.649 ( 0.000 -9.078 -9.078) 12.838 12.017 ( 0.000 -5.660 -5.660) 8.005 12.397 ( 0.000 -6.229 -6.229) 8.810 13.448 ( -0.000 19.230 19.230) 27.195 13.922 ( -0.000 0.576 0.576) 0.815 14.017 ( -0.000 1.642 1.642) 2.322 14.338 ( -0.000 0.005 0.005) 0.008 14.392 ( -0.000 13.308 13.308) 18.820 14.538 ( -0.000 15.495 15.495) 21.913 14.949 ( -0.000 13.067 13.067) 18.479 15.045 ( -0.000 24.421 24.421) 34.537 16.640 ( 0.000 -27.143 -27.143) 38.386 16.789 ( 0.000 -27.748 -27.748) 39.241 17.974 ( 0.000 -26.868 -26.868) 37.998 18.169 ( 0.000 -13.485 -13.485) 19.070 19.456 ( 0.000 -4.647 -4.647) 6.571 20.160 ( -0.000 4.638 4.638) 6.560 20.589 ( 0.000 -0.177 -0.177) 0.250 20.715 ( 0.000 -3.502 -3.502) 4.953 20.869 ( 0.000 -5.048 -5.048) 7.139 21.745 ( -0.000 2.850 2.850) 4.031 21.766 ( -0.000 0.799 0.799) 1.130 22.198 ( -0.000 8.834 8.834) 12.493 22.911 ( -0.000 1.359 1.359) 1.922 23.395 ( 0.000 -0.539 -0.539) 0.763 24.803 ( -0.000 18.767 18.767) 26.540 25.709 ( -0.000 11.634 11.634) 16.453 26.276 ( -0.000 16.995 16.995) 24.035 27.388 ( -0.000 3.441 3.441) 4.867 27.442 ( 0.000 -0.627 -0.627) 0.887 27.532 ( 0.000 -0.854 -0.854) 1.207 27.726 ( 0.000 -1.410 -1.410) 1.994 27.835 ( 0.000 -1.114 -1.114) 1.575 27.876 ( 0.000 -1.731 -1.731) 2.448 29.511 ( 0.000 -9.835 -9.835) 13.909 29.795 ( 0.000 -10.771 -10.771) 15.233 29.985 ( 0.000 -8.092 -8.092) 11.444 30.463 ( 0.000 -12.971 -12.971) 18.344 30.951 ( -0.000 7.250 7.250) 10.253 31.652 ( 0.000 -3.100 -3.100) 4.383 32.076 ( -0.000 3.909 3.909) 5.528 32.091 ( 0.000 -2.918 -2.918) 4.127 32.410 ( -0.000 2.131 2.131) 3.014 32.414 ( -0.000 7.042 7.042) 9.958 32.463 ( -0.000 2.858 2.858) 4.042 34.964 ( -0.000 2.882 2.882) 4.075 ======================= Grid point 4 (5/35) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.276 ( -0.000 16.577 16.577) 23.444 3.320 ( -0.000 9.480 9.480) 13.407 3.754 ( 0.000 -12.167 -12.167) 17.207 4.195 ( -0.000 0.632 0.632) 0.894 4.204 ( 0.000 -3.550 -3.550) 5.021 4.426 ( -0.000 2.019 2.019) 2.856 4.633 ( 0.000 -2.273 -2.273) 3.214 4.909 ( 0.000 -2.435 -2.435) 3.443 5.059 ( -0.000 4.931 4.931) 6.973 5.169 ( -0.000 2.840 2.840) 4.016 5.355 ( 0.000 -0.004 -0.004) 0.006 5.751 ( 0.000 -1.504 -1.504) 2.127 6.315 ( -0.000 5.045 5.045) 7.134 7.006 ( -0.000 9.219 9.219) 13.038 7.020 ( 0.000 -4.702 -4.702) 6.650 7.087 ( 0.000 -1.171 -1.171) 1.656 7.674 ( 0.000 -0.469 -0.469) 0.663 7.710 ( -0.000 11.476 11.476) 16.229 8.229 ( 0.000 -17.978 -17.978) 25.424 9.441 ( -0.000 4.118 4.118) 5.824 9.609 ( -0.000 5.662 5.662) 8.007 10.601 ( 0.000 -3.950 -3.950) 5.586 11.296 ( 0.000 -4.240 -4.240) 5.997 11.395 ( 0.000 -5.687 -5.687) 8.043 11.937 ( 0.000 -0.870 -0.870) 1.231 12.266 ( 0.000 -2.341 -2.341) 3.311 13.873 ( -0.000 4.163 4.163) 5.887 13.998 ( -0.000 7.297 7.297) 10.319 14.051 ( -0.000 0.629 0.629) 0.890 14.314 ( 0.000 -0.623 -0.623) 0.881 14.644 ( -0.000 3.968 3.968) 5.612 15.044 ( -0.000 15.668 15.668) 22.157 15.225 ( -0.000 4.477 4.477) 6.332 15.665 ( -0.000 6.366 6.366) 9.003 16.058 ( 0.000 -18.885 -18.885) 26.708 16.140 ( -0.000 3.342 3.342) 4.726 17.173 ( 0.000 -23.837 -23.837) 33.711 17.871 ( 0.000 -5.602 -5.602) 7.922 19.354 ( 0.000 -1.875 -1.875) 2.652 20.270 ( -0.000 2.410 2.410) 3.408 20.584 ( 0.000 -0.143 -0.143) 0.202 20.613 ( 0.000 -2.658 -2.658) 3.759 20.767 ( 0.000 -1.619 -1.619) 2.290 21.775 ( -0.000 0.044 0.044) 0.062 21.796 ( -0.000 0.781 0.781) 1.105 22.339 ( -0.000 1.660 1.660) 2.347 23.007 ( -0.000 2.936 2.936) 4.152 23.388 ( 0.000 -0.039 -0.039) 0.056 25.229 ( -0.000 8.231 8.231) 11.640 25.954 ( -0.000 4.384 4.384) 6.200 26.635 ( -0.000 6.317 6.317) 8.933 27.468 ( -0.000 1.884 1.884) 2.664 27.474 ( -0.000 2.236 2.236) 3.162 27.507 ( 0.000 -0.888 -0.888) 1.256 27.687 ( 0.000 -0.964 -0.964) 1.363 27.788 ( 0.000 -3.298 -3.298) 4.664 27.802 ( 0.000 -0.762 -0.762) 1.078 29.306 ( 0.000 -3.539 -3.539) 5.006 29.562 ( 0.000 -4.325 -4.325) 6.117 29.822 ( 0.000 -2.700 -2.700) 3.819 30.172 ( 0.000 -5.597 -5.597) 7.915 31.142 ( -0.000 4.391 4.391) 6.210 31.574 ( 0.000 -1.772 -1.772) 2.506 31.987 ( 0.000 -2.691 -2.691) 3.805 32.188 ( -0.000 2.915 2.915) 4.123 32.404 ( 0.000 -1.239 -1.239) 1.752 32.539 ( -0.000 1.501 1.501) 2.123 32.570 ( -0.000 2.845 2.845) 4.024 35.027 ( -0.000 1.152 1.152) 1.628 ======================= Grid point 10 (6/35) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.696 ( 19.371 19.371 34.012) 43.673 1.727 ( 19.677 19.677 34.581) 44.388 2.952 ( 28.294 28.294 61.864) 73.677 4.109 ( 0.638 0.638 0.834) 1.228 4.136 ( 1.240 1.240 3.063) 3.529 4.143 ( 0.765 0.765 3.689) 3.844 4.981 ( -5.668 -5.668 -13.872) 16.021 5.077 ( -4.630 -4.630 -6.047) 8.913 5.123 ( -5.939 -5.939 -4.450) 9.505 5.210 ( -1.331 -1.331 -1.964) 2.720 5.289 ( -1.765 -1.765 1.509) 2.917 5.781 ( 1.709 1.709 2.750) 3.661 5.800 ( 1.871 1.871 4.489) 5.211 6.337 ( 4.739 4.739 -2.107) 7.026 7.426 ( -0.503 -0.503 -0.907) 1.153 7.700 ( -5.491 -5.491 -11.376) 13.774 7.752 ( -4.915 -4.915 -4.997) 8.560 7.923 ( -5.398 -5.398 -17.816) 19.383 8.618 ( 6.091 6.091 6.821) 10.988 8.803 ( 3.961 3.961 13.734) 14.833 8.849 ( 4.708 4.708 16.152) 17.470 11.468 ( -4.267 -4.267 -24.755) 25.480 11.820 ( -10.667 -10.667 -3.802) 15.557 11.865 ( -8.643 -8.643 -2.995) 12.584 12.564 ( 1.214 1.214 -6.840) 7.052 12.573 ( -5.055 -5.055 -13.864) 15.598 12.714 ( 5.862 5.862 11.782) 14.406 13.732 ( 10.408 10.408 25.155) 29.145 13.845 ( 7.350 7.350 1.965) 10.579 13.935 ( 0.112 0.112 3.042) 3.046 14.003 ( 5.220 5.220 10.580) 12.900 14.300 ( 8.058 8.058 16.336) 19.918 14.331 ( 8.671 8.671 19.527) 23.057 14.445 ( -0.109 -0.109 0.260) 0.302 17.806 ( -17.397 -17.397 -35.653) 43.318 17.839 ( -16.678 -16.678 -34.457) 41.757 18.744 ( -5.693 -5.693 -19.450) 21.051 18.883 ( -13.068 -13.068 -10.717) 21.364 19.633 ( 0.418 0.418 -12.662) 12.676 19.841 ( 5.048 5.048 4.071) 8.218 20.637 ( 1.175 1.175 -4.610) 4.900 20.761 ( -10.467 -10.467 6.148) 16.028 21.171 ( 1.253 1.253 -5.644) 5.916 21.546 ( 7.153 7.153 10.151) 14.331 21.625 ( -0.226 -0.226 13.725) 13.728 21.764 ( 11.052 11.052 3.474) 16.012 22.985 ( 9.287 9.287 -30.864) 33.542 23.654 ( -12.719 -12.719 22.213) 28.583 23.925 ( 2.609 2.609 20.292) 20.625 25.242 ( 14.437 14.437 15.038) 25.357 25.461 ( 7.752 7.752 27.257) 29.379 27.240 ( 2.317 2.317 4.476) 5.547 27.539 ( -0.162 -0.162 -3.867) 3.874 27.557 ( 0.109 0.109 -3.241) 3.245 27.773 ( -1.827 -1.827 -0.428) 2.619 27.857 ( 0.908 0.908 0.247) 1.307 27.871 ( 0.851 0.851 1.058) 1.602 29.997 ( -3.581 -3.581 -8.216) 9.652 30.113 ( -6.948 -6.948 -21.834) 23.943 30.378 ( -15.297 -15.297 -1.022) 21.657 30.738 ( 15.893 15.893 -21.039) 30.787 31.405 ( -6.218 -6.218 6.495) 10.933 31.436 ( -5.900 -5.900 -3.114) 8.906 31.726 ( 6.196 6.196 -17.074) 19.192 32.092 ( -3.719 -3.719 8.684) 10.153 32.151 ( -7.275 -7.275 18.331) 21.020 32.306 ( 8.414 8.414 -0.348) 11.904 32.446 ( 3.615 3.615 14.614) 15.483 34.840 ( 2.760 2.760 1.552) 4.200 ======================= Grid point 11 (7/35) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.452 ( 13.715 19.153 28.593) 37.047 2.537 ( 9.761 22.567 28.642) 37.748 4.105 ( 1.970 0.875 2.684) 3.442 4.145 ( 3.716 7.461 12.635) 15.136 4.206 ( 5.501 12.237 20.012) 24.093 4.257 ( 0.692 6.926 10.975) 12.996 4.617 ( -1.149 -10.499 -14.881) 18.249 4.871 ( -3.250 -9.636 -4.663) 11.187 5.027 ( -7.590 1.236 -3.640) 8.508 5.135 ( 1.181 -4.628 -1.176) 4.919 5.310 ( -2.298 0.977 1.290) 2.810 5.837 ( 3.851 0.119 2.564) 4.628 5.938 ( -0.994 6.629 6.548) 9.371 6.480 ( 8.298 9.632 7.835) 14.934 7.334 ( 0.264 -6.323 -14.283) 15.622 7.418 ( -2.739 -3.103 -9.149) 10.042 7.594 ( -2.206 -7.568 -1.927) 8.115 7.694 ( -7.181 -2.376 -3.292) 8.249 8.725 ( 7.406 -1.775 1.350) 7.734 9.088 ( -1.469 7.371 11.975) 14.138 9.182 ( 0.842 6.632 16.297) 17.615 11.007 ( -1.251 -7.656 -22.449) 23.752 11.568 ( -6.003 -5.796 -12.601) 15.113 11.696 ( -12.835 -13.846 2.581) 19.055 12.219 ( 4.759 -12.316 -9.095) 16.033 12.404 ( -8.430 -2.375 -9.796) 13.140 13.201 ( 7.666 18.673 18.498) 27.379 13.907 ( 0.553 1.789 -0.334) 1.902 13.973 ( -1.281 1.149 2.277) 2.854 14.301 ( 6.648 7.711 10.254) 14.450 14.321 ( 9.489 9.084 17.524) 21.901 14.425 ( 8.197 11.590 4.960) 15.037 14.772 ( 2.673 11.789 21.097) 24.314 14.793 ( 3.685 11.583 22.976) 25.993 16.972 ( -7.546 -21.961 -33.659) 40.892 17.071 ( -9.771 -18.166 -33.165) 39.056 18.301 ( -2.909 -12.240 -21.862) 25.224 18.392 ( -4.984 -23.539 -16.587) 29.225 19.354 ( -10.740 1.597 -21.129) 23.756 19.985 ( -3.294 6.744 2.517) 7.916 20.615 ( 11.004 9.757 -10.433) 18.031 20.692 ( -11.381 -8.372 2.820) 14.407 21.058 ( 2.308 -9.773 0.588) 10.059 21.730 ( -1.393 -2.973 9.312) 9.874 21.828 ( 5.123 8.130 3.541) 10.241 22.006 ( 4.188 7.724 7.552) 11.586 22.785 ( 10.179 18.736 -21.891) 30.559 23.714 ( 2.841 -25.214 27.081) 37.110 24.436 ( -10.348 16.049 24.423) 31.002 25.647 ( 11.474 8.904 14.437) 20.478 26.008 ( -1.385 13.590 21.936) 25.842 27.349 ( 1.687 3.140 4.079) 5.417 27.475 ( 2.362 -0.605 -2.822) 3.729 27.527 ( -0.092 1.453 -2.726) 3.090 27.736 ( -2.042 -2.128 -0.447) 2.983 27.852 ( 0.388 -0.645 -1.253) 1.462 27.882 ( -0.762 -0.325 -0.770) 1.131 29.661 ( 0.471 -9.033 -15.115) 17.614 29.828 ( -3.773 1.151 -17.230) 17.676 30.112 ( -10.801 -16.961 -0.545) 20.115 30.648 ( 12.439 7.196 -18.275) 23.249 31.082 ( 12.632 -16.146 3.160) 20.742 31.551 ( 1.812 11.324 -17.276) 20.736 31.727 ( -19.414 18.857 -4.793) 27.486 32.131 ( 0.137 -4.674 7.506) 8.843 32.297 ( 1.426 1.039 3.706) 4.104 32.412 ( -3.650 -3.439 10.005) 11.191 32.663 ( 2.218 -8.207 19.811) 21.558 34.916 ( 1.296 3.854 1.701) 4.408 ======================= Grid point 12 (8/35) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.085 ( 8.688 16.260 20.235) 27.374 3.181 ( 6.179 14.974 18.430) 24.537 3.958 ( 2.690 -10.145 -8.041) 13.222 4.184 ( -1.440 -1.296 2.380) 3.069 4.264 ( -2.157 -4.253 -5.794) 7.504 4.384 ( -2.258 -0.924 4.264) 4.913 4.601 ( -3.065 -0.276 -8.371) 8.919 4.881 ( -5.618 5.446 2.386) 8.180 5.045 ( 5.130 -3.627 2.373) 6.716 5.133 ( 1.853 5.593 7.970) 9.911 5.343 ( -0.358 1.382 0.334) 1.466 5.851 ( 6.123 -3.744 2.970) 7.767 6.183 ( -2.348 9.435 7.501) 12.280 6.856 ( 6.953 11.987 12.232) 18.484 7.000 ( -2.309 0.877 -12.872) 13.107 7.254 ( -0.011 -12.325 1.761) 12.450 7.549 ( -2.752 4.350 -2.842) 5.880 7.686 ( -2.961 -0.369 6.650) 7.289 8.550 ( 7.574 -15.581 -8.659) 19.368 9.337 ( -4.972 6.049 6.808) 10.376 9.495 ( -2.183 4.498 12.954) 13.885 10.658 ( 1.084 -2.401 -12.504) 12.779 11.300 ( -3.174 -1.398 -14.718) 15.121 11.523 ( -6.452 -14.083 2.791) 15.740 11.986 ( -1.993 -8.653 -0.711) 8.908 12.249 ( -8.020 -3.465 -4.385) 9.776 13.741 ( 7.110 18.944 13.100) 24.105 13.926 ( 0.050 2.342 0.254) 2.356 14.021 ( -1.534 1.062 1.624) 2.473 14.297 ( -2.963 -0.675 -1.998) 3.637 14.633 ( 7.347 3.159 7.205) 10.764 14.865 ( 7.700 16.498 14.669) 23.381 15.156 ( 1.456 4.932 14.526) 15.409 15.483 ( 6.200 20.804 27.728) 35.215 16.253 ( -0.597 -12.860 -22.638) 26.043 16.356 ( 1.410 -16.218 -26.177) 30.826 17.617 ( 4.335 -28.554 -24.384) 37.798 17.924 ( -6.866 -9.209 -13.224) 17.516 19.124 ( -19.845 8.727 -19.508) 29.164 20.107 ( -7.770 2.221 4.513) 9.256 20.581 ( 6.694 8.803 -13.219) 17.235 20.622 ( -2.876 0.454 -3.080) 4.239 20.937 ( 5.745 -11.017 4.987) 13.388 21.781 ( -7.797 -5.830 7.268) 12.149 21.953 ( 16.034 3.874 1.853) 16.599 22.124 ( -3.447 6.635 -5.076) 9.038 22.876 ( 7.461 19.261 -8.332) 22.273 23.739 ( 6.930 -27.445 28.918) 40.466 25.009 ( -8.231 13.139 19.780) 25.132 25.897 ( 1.297 1.822 7.679) 7.998 26.442 ( -8.802 7.947 12.936) 17.549 27.440 ( 1.198 2.730 2.082) 3.636 27.460 ( 2.668 1.891 -0.119) 3.272 27.513 ( 0.530 1.003 -1.644) 1.998 27.699 ( -1.602 -1.981 -0.367) 2.573 27.810 ( -0.678 -1.197 -1.817) 2.279 27.826 ( -1.354 -2.858 -3.233) 4.523 29.397 ( 4.309 -1.754 -8.682) 9.850 29.599 ( 4.330 2.215 -15.814) 16.545 29.921 ( -3.790 -10.907 4.227) 12.296 30.373 ( 12.490 -7.396 -13.227) 19.638 31.068 ( 0.166 3.713 1.747) 4.107 31.459 ( 1.396 14.454 -19.555) 24.357 31.892 ( -7.573 9.646 -2.998) 12.625 32.182 ( 0.406 8.001 -4.595) 9.235 32.330 ( 3.269 2.343 -0.298) 4.033 32.460 ( -5.367 -14.677 14.021) 20.996 32.806 ( -4.094 -15.722 23.073) 28.219 34.990 ( -0.104 3.047 0.852) 3.166 ======================= Grid point 13 (9/35) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.419 ( 5.785 1.592 -1.592) 6.208 3.493 ( 5.155 -0.152 0.152) 5.159 3.705 ( 4.791 -5.778 5.778) 9.473 4.171 ( -1.226 -0.128 0.128) 1.239 4.198 ( -2.075 -2.094 2.094) 3.616 4.427 ( -3.134 -2.011 2.011) 4.232 4.518 ( -6.367 3.561 -3.561) 8.117 4.907 ( -2.355 4.802 -4.802) 7.188 5.036 ( -0.764 -3.237 3.237) 4.641 5.261 ( 5.234 -0.438 0.438) 5.271 5.351 ( 1.377 1.438 -1.438) 2.456 5.837 ( 7.320 -4.860 4.860) 10.042 6.334 ( -1.501 0.817 -0.817) 1.894 6.801 ( -2.667 11.866 -11.866) 16.992 7.152 ( 0.327 -5.317 5.317) 7.526 7.185 ( -1.634 -9.660 9.660) 13.758 7.569 ( -4.538 5.910 -5.910) 9.510 7.962 ( 7.351 1.325 -1.325) 7.586 8.117 ( 6.260 -10.041 10.041) 15.519 9.437 ( -6.897 0.660 -0.660) 6.960 9.638 ( -3.773 -3.870 3.870) 6.647 10.559 ( 2.729 3.262 -3.262) 5.360 11.162 ( -1.941 8.612 -8.612) 12.333 11.424 ( -1.915 -8.699 8.699) 12.450 11.922 ( -6.450 -4.711 4.711) 9.273 12.188 ( -8.071 -0.680 0.680) 8.128 13.902 ( 0.667 -0.098 0.098) 0.681 14.042 ( -1.274 -0.246 0.246) 1.321 14.085 ( 9.113 6.540 -6.540) 12.984 14.275 ( -3.204 0.980 -0.980) 3.491 14.669 ( -3.279 -3.751 3.751) 6.237 15.209 ( -10.635 -5.044 5.044) 12.805 15.290 ( 12.971 1.969 -1.969) 13.267 15.757 ( 13.592 3.557 -3.557) 14.493 15.923 ( 9.006 5.408 -5.408) 11.815 16.268 ( 0.792 -3.561 3.561) 5.098 17.030 ( 7.603 -2.653 2.653) 8.479 17.746 ( -8.325 2.530 -2.530) 9.062 19.043 ( -22.371 14.910 -14.910) 30.743 20.164 ( -10.726 -4.470 4.470) 12.450 20.535 ( 5.131 11.762 -11.762) 17.408 20.604 ( 0.068 4.968 -4.968) 7.027 20.892 ( 8.459 -7.895 7.895) 14.007 21.790 ( -10.074 -6.198 6.198) 13.353 21.998 ( 23.990 -2.272 2.272) 24.204 22.124 ( -9.490 10.514 -10.514) 17.639 22.975 ( 5.979 10.916 -10.916) 16.554 23.752 ( 8.036 -28.666 28.666) 41.329 25.285 ( -3.316 -3.126 3.126) 5.527 25.952 ( -7.463 -2.705 2.705) 8.387 26.598 ( -12.505 -2.186 2.186) 12.882 27.480 ( 1.497 1.929 -1.929) 3.111 27.490 ( 0.982 0.610 -0.610) 1.307 27.513 ( 0.570 -0.187 0.187) 0.629 27.677 ( -1.063 -0.765 0.765) 1.516 27.754 ( -0.090 0.508 -0.508) 0.724 27.786 ( -1.086 0.144 -0.144) 1.104 29.335 ( 9.610 3.042 -3.042) 10.529 29.478 ( 4.482 9.132 -9.132) 13.671 29.894 ( 2.068 -7.991 7.991) 11.489 30.185 ( 9.303 2.091 -2.091) 9.762 31.124 ( -4.827 3.705 -3.705) 7.124 31.417 ( 0.662 17.121 -17.121) 24.222 31.934 ( 2.983 1.548 -1.548) 3.699 32.209 ( -1.608 17.989 -17.989) 25.490 32.370 ( -0.262 4.904 -4.904) 6.940 32.427 ( -3.754 -24.082 24.082) 34.264 32.863 ( -6.789 -20.997 20.997) 30.461 35.020 ( -0.610 1.047 -1.047) 1.602 ======================= Grid point 21 (10/35) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.046 ( 13.530 13.530 21.553) 28.821 3.096 ( 13.451 13.451 21.709) 28.864 4.068 ( -1.607 -1.607 -3.783) 4.413 4.199 ( -1.614 -1.614 -4.179) 4.761 4.236 ( -3.303 -3.303 3.786) 6.013 4.395 ( -3.279 -3.279 -3.671) 5.914 4.616 ( 0.480 0.480 -1.430) 1.583 4.752 ( -5.076 -5.076 -4.543) 8.496 5.083 ( 5.396 5.396 10.964) 13.359 5.147 ( 1.384 1.384 3.418) 3.939 5.316 ( -0.067 -0.067 2.207) 2.209 5.996 ( 3.454 3.454 8.425) 9.739 6.019 ( 3.340 3.340 4.682) 6.651 6.832 ( 11.885 11.885 17.805) 24.485 6.970 ( -3.860 -3.860 -21.982) 22.650 7.377 ( -0.572 -0.572 -1.457) 1.666 7.481 ( -7.761 -7.761 -1.974) 11.151 7.650 ( -0.622 -0.622 7.252) 7.305 8.790 ( 0.970 0.970 -3.989) 4.218 9.185 ( -3.303 -3.303 5.527) 7.237 9.450 ( 0.592 0.592 16.841) 16.862 10.689 ( 0.699 0.699 -16.572) 16.601 11.277 ( -5.755 -5.755 -13.725) 15.956 11.584 ( -10.681 -10.681 5.709) 16.148 12.086 ( -5.489 -5.489 -10.257) 12.863 12.170 ( -9.378 -9.378 0.464) 13.271 13.634 ( 16.150 16.150 14.851) 27.243 13.909 ( 0.829 0.829 -0.718) 1.374 14.000 ( 0.075 0.075 2.795) 2.797 14.274 ( -2.621 -2.621 -2.465) 4.451 14.732 ( 14.751 14.751 6.943) 21.986 14.751 ( 4.885 4.885 9.514) 11.757 15.135 ( 5.579 5.579 19.987) 21.488 15.350 ( 13.756 13.756 33.833) 39.027 16.358 ( -7.395 -7.395 -30.739) 32.469 16.500 ( -6.559 -6.559 -24.832) 26.508 17.900 ( -8.276 -8.276 -20.377) 23.498 18.009 ( -14.044 -14.044 -16.521) 25.835 18.790 ( -5.925 -5.925 -30.930) 32.045 20.033 ( -4.676 -4.676 10.605) 12.498 20.568 ( -6.938 -6.938 -0.978) 9.860 20.579 ( 15.000 15.000 -20.105) 29.227 21.093 ( -1.116 -1.116 3.451) 3.794 21.732 ( 2.465 2.465 -10.576) 11.136 21.903 ( -9.607 -9.607 15.383) 20.524 22.262 ( 11.892 11.892 5.012) 17.548 22.738 ( 14.595 14.595 -10.001) 22.936 24.098 ( -11.940 -11.940 29.275) 33.796 24.752 ( 2.796 2.796 27.492) 27.774 25.923 ( 2.053 2.053 6.074) 6.732 26.273 ( -2.109 -2.109 16.411) 16.680 27.428 ( 2.336 2.336 2.193) 3.965 27.481 ( 2.190 2.190 -1.123) 3.294 27.498 ( 1.834 1.834 -2.505) 3.606 27.700 ( -2.373 -2.373 0.187) 3.361 27.816 ( -1.126 -1.126 -2.439) 2.913 27.836 ( -2.053 -2.053 -2.633) 3.920 29.442 ( 2.339 2.339 -13.057) 13.470 29.622 ( 3.462 3.462 -12.737) 13.645 29.982 ( -7.025 -7.025 2.562) 10.259 30.581 ( 6.307 6.307 -12.514) 15.367 31.052 ( -2.455 -2.455 -13.344) 13.789 31.344 ( 8.661 8.661 -22.275) 25.421 31.652 ( 6.882 6.882 7.552) 12.318 32.178 ( -1.768 -1.768 2.148) 3.296 32.310 ( 6.893 6.893 -10.356) 14.222 32.567 ( -15.232 -15.232 27.116) 34.631 32.891 ( -9.848 -9.848 19.069) 23.614 34.961 ( 2.052 2.052 0.852) 3.025 ======================= Grid point 22 (11/35) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.454 ( 10.107 8.148 8.741) 15.651 3.502 ( 7.509 8.947 8.793) 14.620 3.917 ( 2.733 -8.570 -3.511) 9.657 4.136 ( -3.199 0.514 0.228) 3.248 4.216 ( -4.198 -5.902 3.061) 7.863 4.380 ( -3.633 0.751 0.866) 3.809 4.478 ( -0.032 -6.945 -2.907) 7.529 4.701 ( -12.034 3.478 -3.617) 13.038 5.126 ( 6.080 1.231 -0.818) 6.258 5.312 ( 4.364 2.531 3.425) 6.098 5.351 ( 1.209 1.556 -0.066) 1.972 6.052 ( 10.452 -3.915 5.240) 12.330 6.245 ( -1.362 7.932 5.250) 9.609 6.645 ( -4.084 1.326 -16.712) 17.255 7.191 ( 1.040 1.178 10.564) 10.680 7.296 ( -1.832 -9.528 4.638) 10.754 7.416 ( -7.340 1.591 -2.397) 7.884 7.933 ( 10.316 12.444 17.969) 24.169 8.559 ( 9.713 -20.055 -6.607) 23.242 9.187 ( -18.282 3.808 -4.215) 19.144 9.652 ( -3.671 -4.736 12.702) 14.044 10.590 ( 7.622 4.485 -3.707) 9.589 11.022 ( -4.560 2.123 -14.369) 15.224 11.542 ( -2.636 -9.486 8.440) 12.968 11.882 ( -8.908 -5.667 -2.823) 10.929 12.087 ( -13.065 -8.685 5.753) 16.710 13.907 ( 0.936 0.815 -0.641) 1.397 14.036 ( 3.511 4.200 3.070) 6.276 14.070 ( 11.666 13.025 3.267) 17.788 14.208 ( -4.046 -0.235 -2.361) 4.690 14.754 ( 0.868 -9.908 2.646) 10.292 15.017 ( -9.386 5.707 6.457) 12.742 15.422 ( 12.384 7.228 1.550) 14.422 15.917 ( 16.017 6.250 -2.359) 17.355 16.019 ( 6.819 7.089 -9.588) 13.736 16.265 ( 4.569 2.660 12.985) 14.020 17.420 ( 9.656 -20.141 -14.219) 26.478 17.599 ( -10.270 -5.941 -9.877) 15.437 18.412 ( -25.532 13.975 -26.402) 39.296 20.123 ( -15.026 -14.298 18.995) 28.125 20.461 ( 6.846 8.616 -13.875) 17.709 20.511 ( 4.914 10.464 -13.316) 17.634 21.125 ( 12.572 0.159 1.279) 12.638 21.620 ( -3.873 9.923 -14.585) 18.060 21.969 ( -15.440 -13.224 15.636) 25.646 22.408 ( 24.019 1.140 2.475) 24.173 22.853 ( 4.342 14.970 -8.279) 17.649 24.242 ( -0.470 -23.199 27.175) 35.734 25.224 ( -2.231 4.117 21.740) 22.239 25.885 ( -9.710 -7.809 -1.791) 12.588 26.411 ( -15.372 -5.028 9.278) 18.646 27.479 ( 2.236 2.097 -0.352) 3.085 27.492 ( 2.220 1.891 -1.217) 3.160 27.510 ( 1.082 1.908 -0.516) 2.253 27.676 ( -1.934 -1.890 0.994) 2.881 27.760 ( -0.506 -1.334 -2.468) 2.851 27.772 ( -1.235 -0.505 -1.455) 1.974 29.390 ( 9.474 9.904 -6.754) 15.280 29.492 ( 9.616 4.819 -13.594) 17.335 30.014 ( 1.026 -3.127 10.455) 10.960 30.402 ( 13.939 -5.099 -9.557) 17.653 30.897 ( -9.876 8.895 -12.460) 18.218 31.198 ( 5.979 15.491 -20.746) 26.573 31.905 ( 5.039 11.074 5.404) 13.313 32.116 ( 5.007 -2.022 -7.848) 9.526 32.267 ( -1.333 6.879 -7.647) 10.372 32.696 ( -9.621 -22.208 26.826) 36.130 32.967 ( -15.433 -16.242 18.250) 28.898 34.994 ( 0.291 1.540 -0.223) 1.584 ======================= Grid point 31 (12/35) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.614 ( 3.942 3.942 -5.238) 7.650 3.614 ( 4.806 4.806 -3.510) 7.650 3.897 ( -1.318 -1.318 1.318) 2.283 4.175 ( -6.124 -6.124 2.208) 8.938 4.175 ( -3.513 -3.513 7.430) 8.938 4.360 ( 2.619 2.619 -2.619) 4.537 4.506 ( -5.443 -5.443 -1.065) 7.771 4.506 ( -1.105 -1.105 7.612) 7.771 5.173 ( 3.771 3.771 -3.771) 6.532 5.364 ( 1.498 1.498 -1.523) 2.609 5.364 ( 1.515 1.515 -1.490) 2.609 6.193 ( 1.845 1.845 -1.845) 3.196 6.373 ( -2.262 -2.262 -10.708) 11.175 6.373 ( 6.384 6.384 6.585) 11.175 7.267 ( -3.766 -3.766 3.766) 6.523 7.323 ( -4.580 -4.580 2.658) 7.001 7.323 ( -3.298 -3.298 5.220) 7.001 8.238 ( 6.848 6.848 -6.848) 11.860 8.761 ( -12.556 -12.556 -11.069) 20.924 8.761 ( 3.194 3.194 20.431) 20.924 9.725 ( -8.733 -8.733 8.733) 15.125 10.753 ( 0.444 0.444 -14.206) 14.220 10.753 ( 9.619 9.619 4.144) 14.220 11.684 ( -8.305 -8.305 -2.527) 12.014 11.684 ( -1.084 -1.084 11.916) 12.014 12.037 ( -12.759 -12.759 12.759) 22.099 13.907 ( 0.993 0.993 -0.993) 1.720 14.112 ( -2.413 -2.413 -2.451) 4.202 14.112 ( 0.829 0.829 4.035) 4.202 14.227 ( 12.871 12.871 -12.871) 22.292 14.859 ( -10.783 -10.783 0.169) 15.250 14.859 ( -3.707 -3.707 14.321) 15.250 15.509 ( 14.700 14.700 -14.700) 25.460 16.021 ( 8.510 8.510 -9.755) 15.493 16.021 ( 9.340 9.340 -8.095) 15.493 16.506 ( -6.039 -6.039 6.039) 10.460 17.351 ( -2.237 -2.237 2.237) 3.874 17.711 ( -6.329 -6.329 -24.644) 26.219 17.711 ( 14.319 14.319 16.654) 26.219 20.168 ( -28.144 -28.144 28.144) 48.747 20.418 ( 14.076 14.076 -15.998) 25.539 20.418 ( 15.357 15.357 -13.436) 25.539 21.350 ( 3.942 3.942 -18.180) 19.015 21.350 ( 13.434 13.434 0.803) 19.015 21.977 ( -19.500 -19.500 19.500) 33.775 22.722 ( 4.063 4.063 -16.587) 17.554 22.722 ( 12.412 12.412 0.112) 17.554 24.445 ( -16.236 -16.236 16.236) 28.122 25.585 ( -14.447 -14.447 -7.677) 21.826 25.585 ( 0.302 0.302 21.822) 21.826 26.349 ( -12.604 -12.604 12.604) 21.830 27.497 ( 1.832 1.832 -1.928) 3.229 27.497 ( 1.896 1.896 -1.799) 3.229 27.511 ( 0.937 0.937 -0.937) 1.624 27.671 ( -1.980 -1.980 1.980) 3.430 27.744 ( 0.260 0.260 -0.838) 0.915 27.744 ( 0.645 0.645 -0.068) 0.915 29.443 ( 9.472 9.472 -12.376) 18.237 29.443 ( 11.408 11.408 -8.504) 18.237 30.148 ( -4.762 -4.762 4.762) 8.249 30.553 ( 0.971 0.971 -16.930) 16.985 30.553 ( 11.610 11.610 4.348) 16.985 31.079 ( 14.361 14.361 -14.361) 24.874 32.096 ( -2.789 -2.789 -2.755) 4.812 32.096 ( 0.907 0.907 4.637) 4.812 32.098 ( 12.687 12.687 -12.687) 21.974 32.906 ( -21.576 -21.576 13.027) 33.178 32.906 ( -15.877 -15.877 24.426) 33.178 34.995 ( 0.544 0.544 -0.544) 0.943 ======================= Grid point 102 (13/35) ======================= q-point: ( 0.11 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.367 ( 22.938 22.938 22.938) 39.729 2.367 ( 22.938 22.938 22.938) 39.729 3.938 ( 33.377 33.377 33.377) 57.811 4.143 ( 0.435 0.435 0.435) 0.753 4.166 ( 1.132 1.132 1.132) 1.960 4.166 ( 1.132 1.132 1.132) 1.960 4.798 ( -8.117 -8.117 -8.117) 14.059 4.893 ( -6.598 -6.598 -6.598) 11.427 4.893 ( -6.598 -6.598 -6.598) 11.427 5.225 ( -0.348 -0.348 -0.348) 0.603 5.225 ( -0.348 -0.348 -0.348) 0.603 5.868 ( 3.270 3.270 3.270) 5.664 5.868 ( 3.270 3.270 3.270) 5.664 6.499 ( 7.124 7.124 7.124) 12.339 7.431 ( 0.672 0.672 0.672) 1.164 7.559 ( -5.822 -5.822 -5.822) 10.084 7.559 ( -5.822 -5.822 -5.822) 10.084 7.622 ( -12.705 -12.705 -12.705) 22.006 8.814 ( 5.150 5.150 5.150) 8.921 9.001 ( 7.111 7.111 7.111) 12.317 9.001 ( 7.111 7.111 7.111) 12.317 11.334 ( -10.685 -10.685 -10.685) 18.506 11.334 ( -10.685 -10.685 -10.685) 18.506 11.687 ( -6.349 -6.349 -6.349) 10.996 12.384 ( -8.776 -8.776 -8.776) 15.200 12.384 ( -8.776 -8.776 -8.776) 15.200 13.091 ( 16.639 16.639 16.639) 28.819 13.933 ( 0.532 0.532 0.532) 0.921 13.933 ( 0.532 0.532 0.532) 0.921 14.268 ( 4.909 4.909 4.909) 8.503 14.271 ( 23.694 23.694 23.694) 41.039 14.499 ( 9.454 9.454 9.454) 16.374 14.611 ( 10.199 10.199 10.199) 17.666 14.611 ( 10.199 10.199 10.199) 17.666 17.213 ( -22.108 -22.108 -22.108) 38.292 17.213 ( -22.108 -22.108 -22.108) 38.292 18.452 ( -13.481 -13.481 -13.481) 23.350 18.494 ( -13.944 -13.944 -13.944) 24.151 19.646 ( -7.655 -7.655 -7.655) 13.259 19.646 ( -7.655 -7.655 -7.655) 13.259 20.700 ( 3.137 3.137 3.137) 5.433 20.700 ( 3.137 3.137 3.137) 5.433 21.121 ( -4.237 -4.237 -4.237) 7.339 21.668 ( 2.773 2.773 2.773) 4.803 21.668 ( 2.773 2.773 2.773) 4.803 22.106 ( 10.432 10.432 10.432) 18.068 23.312 ( 0.965 0.965 0.965) 1.671 23.312 ( 0.965 0.965 0.965) 1.671 24.104 ( 10.660 10.660 10.660) 18.464 25.724 ( 12.356 12.356 12.356) 21.401 25.724 ( 12.356 12.356 12.356) 21.401 27.330 ( 3.441 3.441 3.441) 5.959 27.535 ( -0.633 -0.633 -0.633) 1.096 27.535 ( -0.633 -0.633 -0.633) 1.096 27.720 ( -1.639 -1.639 -1.639) 2.839 27.873 ( -0.463 -0.463 -0.463) 0.802 27.873 ( -0.463 -0.463 -0.463) 0.802 29.893 ( -10.041 -10.041 -10.041) 17.392 29.893 ( -10.041 -10.041 -10.041) 17.392 29.938 ( -2.746 -2.746 -2.746) 4.756 31.182 ( -4.936 -4.936 -4.936) 8.550 31.182 ( -4.936 -4.936 -4.936) 8.550 31.277 ( 9.353 9.353 9.353) 16.201 31.910 ( -1.132 -1.132 -1.132) 1.960 31.910 ( -1.132 -1.132 -1.132) 1.960 32.035 ( 1.004 1.004 1.004) 1.738 32.531 ( 3.381 3.381 3.381) 5.856 32.531 ( 3.381 3.381 3.381) 5.856 34.911 ( 2.090 2.090 2.090) 3.621 ======================= Grid point 103 (14/35) ======================= q-point: ( 0.22 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.983 ( 17.119 18.928 18.928) 31.774 3.034 ( 13.059 19.945 19.945) 31.083 4.109 ( 3.455 -4.843 -4.843) 7.671 4.139 ( -1.177 -0.251 -0.251) 1.229 4.248 ( -4.918 2.853 2.853) 6.361 4.375 ( -2.549 -7.516 -7.516) 10.931 4.663 ( -4.569 -7.572 -7.572) 11.642 4.732 ( -3.236 2.453 2.453) 4.744 4.989 ( 5.450 15.636 15.636) 22.774 5.161 ( 6.937 -1.650 -1.650) 7.319 5.296 ( -2.582 2.837 2.837) 4.772 5.933 ( 7.912 1.679 1.679) 8.261 6.038 ( -0.310 7.623 7.623) 10.785 6.796 ( 11.426 12.584 12.584) 21.149 7.194 ( -5.850 -13.268 -13.268) 19.655 7.295 ( 2.016 -8.361 -8.361) 11.995 7.501 ( -12.920 -1.238 -1.238) 13.038 7.527 ( -0.103 4.891 4.891) 6.917 8.819 ( 11.266 -5.734 -5.734) 13.881 9.190 ( -2.572 6.226 6.226) 9.172 9.261 ( -3.985 8.223 8.223) 12.293 10.884 ( 4.127 -11.750 -11.750) 17.121 11.245 ( -18.885 -1.761 -1.761) 19.048 11.489 ( -1.387 -6.645 -6.645) 9.500 12.055 ( -2.990 -10.813 -10.813) 15.582 12.170 ( -13.143 -6.494 -6.494) 16.034 13.625 ( 12.055 18.540 18.540) 28.858 13.932 ( 1.284 0.089 0.089) 1.290 13.972 ( -1.029 1.531 1.531) 2.397 14.268 ( -3.562 -1.726 -1.726) 4.318 14.742 ( 16.094 3.766 3.766) 16.953 14.836 ( 8.609 8.295 8.295) 14.551 15.008 ( 10.445 16.556 16.556) 25.639 15.153 ( 9.756 28.547 28.547) 41.533 16.552 ( -5.255 -19.434 -19.434) 27.982 16.633 ( -9.841 -17.525 -17.525) 26.666 17.999 ( -2.587 -19.911 -19.911) 28.277 18.005 ( -11.239 -15.251 -15.251) 24.321 19.156 ( -7.385 -14.442 -14.442) 21.718 19.657 ( -30.585 0.130 0.130) 30.585 20.704 ( 9.617 -0.315 -0.315) 9.627 20.894 ( 7.569 6.638 6.638) 12.059 20.954 ( 0.855 -6.120 -6.120) 8.697 21.632 ( -1.278 -2.928 -2.928) 4.333 21.845 ( -12.835 5.990 5.990) 15.379 22.343 ( 22.037 4.879 4.879) 23.092 23.186 ( 14.042 0.263 0.263) 14.047 23.533 ( 1.341 4.424 4.424) 6.398 24.568 ( -4.956 18.992 18.992) 27.313 25.895 ( 7.833 1.950 1.950) 8.304 26.124 ( -8.128 9.980 9.980) 16.287 27.428 ( 2.395 2.936 2.936) 4.793 27.508 ( 2.693 -0.269 -0.269) 2.719 27.535 ( 0.169 -0.032 -0.032) 0.175 27.678 ( -2.266 -1.184 -1.184) 2.817 27.827 ( -0.998 -2.001 -2.001) 3.000 27.839 ( -2.146 -2.135 -2.135) 3.705 29.584 ( 5.238 -6.106 -6.106) 10.100 29.775 ( -7.558 -0.750 -0.750) 7.632 29.847 ( 1.946 -4.366 -4.366) 6.474 30.808 ( 14.254 -13.354 -13.354) 23.660 31.090 ( 0.739 -1.944 -1.944) 2.847 31.636 ( 0.133 4.344 4.344) 6.145 31.787 ( -2.642 3.679 3.679) 5.835 31.993 ( -5.788 2.299 2.299) 6.638 32.141 ( -11.027 3.959 3.959) 12.367 32.556 ( 1.508 -0.061 -0.061) 1.510 32.586 ( 2.256 -0.883 -0.883) 2.578 34.968 ( 0.390 1.699 1.699) 2.434 ======================= Grid point 104 (15/35) ======================= q-point: ( 0.33 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.470 ( 11.232 13.422 13.422) 22.056 3.484 ( 9.856 8.871 8.871) 15.954 3.871 ( 6.428 -9.865 -9.865) 15.361 4.133 ( -3.891 -0.209 -0.209) 3.902 4.187 ( -0.485 -3.379 -3.379) 4.803 4.315 ( -6.905 1.470 1.470) 7.211 4.475 ( -5.854 -4.267 -4.267) 8.407 4.760 ( -15.235 0.468 0.468) 15.249 5.136 ( 10.247 -0.163 -0.163) 10.249 5.307 ( 5.989 3.976 3.976) 8.215 5.380 ( 1.922 2.411 2.411) 3.914 5.960 ( 12.788 0.240 0.240) 12.792 6.270 ( -1.357 5.867 5.867) 8.408 6.897 ( -7.839 -5.629 -5.629) 11.172 7.059 ( 1.198 -3.383 -3.383) 4.932 7.123 ( 2.334 3.627 3.627) 5.636 7.483 ( -12.291 -0.199 -0.199) 12.294 7.859 ( 11.019 18.158 18.158) 27.944 8.456 ( 13.356 -17.951 -17.951) 28.685 9.326 ( -8.910 2.461 2.461) 9.566 9.447 ( -10.582 3.596 3.596) 11.740 10.675 ( 7.049 -2.744 -2.744) 8.047 11.224 ( -8.987 0.047 0.047) 8.988 11.324 ( 1.840 -3.595 -3.595) 5.407 11.801 ( -7.832 -5.159 -5.159) 10.704 12.031 ( -14.702 -2.515 -2.515) 15.126 13.921 ( 2.146 0.210 0.210) 2.166 14.013 ( -0.813 0.923 0.923) 1.538 14.165 ( 9.934 15.188 15.188) 23.664 14.222 ( -5.090 -1.006 -1.006) 5.285 14.674 ( 2.695 -7.419 -7.419) 10.833 14.991 ( -8.963 2.440 2.440) 9.604 15.478 ( 20.892 12.554 12.554) 27.417 15.935 ( 13.262 15.981 15.981) 26.204 16.182 ( 3.408 -0.614 -0.614) 3.517 16.197 ( 6.510 -10.908 -10.908) 16.744 17.362 ( 13.017 -19.357 -19.357) 30.312 17.642 ( -14.516 -7.340 -7.340) 17.846 18.863 ( -21.844 -4.944 -4.944) 22.935 19.656 ( -33.360 -0.089 -0.089) 33.360 20.712 ( 7.830 1.188 1.188) 8.008 20.797 ( 2.815 -3.995 -3.995) 6.313 21.054 ( 19.616 3.420 3.420) 20.204 21.538 ( -12.290 -2.445 -2.445) 12.767 21.975 ( -15.979 2.370 2.370) 16.327 22.407 ( 30.066 0.396 0.396) 30.071 23.257 ( 9.846 2.470 2.470) 10.448 23.610 ( 8.971 1.144 1.144) 9.116 25.094 ( -5.533 13.226 13.226) 19.505 25.831 ( -7.154 -4.747 -4.747) 9.810 26.306 ( -19.134 2.642 2.642) 19.495 27.497 ( 1.666 1.635 1.635) 2.850 27.520 ( 2.150 0.704 0.704) 2.370 27.528 ( 1.188 -0.527 -0.527) 1.403 27.652 ( -2.067 -0.519 -0.519) 2.194 27.770 ( -0.731 -1.787 -1.787) 2.630 27.779 ( -1.040 -0.950 -0.950) 1.699 29.525 ( 11.901 1.237 1.237) 12.029 29.697 ( 8.017 -4.726 -4.726) 10.438 29.834 ( 1.746 3.295 3.295) 4.976 30.456 ( 15.260 -8.430 -8.430) 19.365 31.071 ( -5.932 0.107 0.107) 5.933 31.588 ( 2.074 -1.866 -1.866) 3.356 32.033 ( 3.656 6.483 6.483) 9.870 32.063 ( -7.966 1.800 1.800) 8.363 32.214 ( -10.377 0.939 0.939) 10.461 32.514 ( -2.758 -2.800 -2.800) 4.826 32.545 ( -1.359 -0.385 -0.385) 1.464 35.005 ( -1.135 0.705 0.705) 1.510 ======================= Grid point 109 (16/35) ======================= q-point: (-0.11 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.370 ( 44.138 -0.000 -0.000) 44.138 1.370 ( 44.138 -0.000 -0.000) 44.138 2.495 ( 79.230 -0.000 -0.000) 79.230 4.114 ( 3.074 -0.000 -0.000) 3.074 4.114 ( 3.074 -0.000 -0.000) 3.074 4.116 ( 3.141 -0.000 -0.000) 3.141 5.106 ( -11.759 0.000 0.000) 11.759 5.149 ( -6.350 0.000 0.000) 6.350 5.149 ( -6.350 0.000 0.000) 6.350 5.301 ( -1.440 0.000 0.000) 1.440 5.318 ( 0.238 -0.000 -0.000) 0.238 5.769 ( 5.020 -0.000 -0.000) 5.020 5.769 ( 5.020 -0.000 -0.000) 5.020 6.227 ( -8.076 0.000 0.000) 8.076 7.441 ( -0.580 0.000 0.000) 0.580 7.824 ( -8.318 0.000 0.000) 8.318 7.824 ( -8.318 0.000 0.000) 8.318 7.955 ( -24.895 0.000 0.000) 24.895 8.526 ( 10.535 -0.000 -0.000) 10.535 8.760 ( 17.851 -0.000 -0.000) 17.851 8.760 ( 17.851 -0.000 -0.000) 17.851 11.540 ( -24.554 0.000 0.000) 24.554 11.912 ( -12.695 0.000 0.000) 12.695 12.104 ( 6.428 -0.000 -0.000) 6.428 12.480 ( 19.561 -0.000 -0.000) 19.561 12.656 ( -18.689 0.000 0.000) 18.689 12.656 ( -18.689 0.000 0.000) 18.689 13.619 ( 26.449 -0.000 -0.000) 26.449 13.684 ( 8.892 -0.000 -0.000) 8.892 13.931 ( 4.519 -0.000 -0.000) 4.519 13.931 ( 4.519 -0.000 -0.000) 4.519 14.178 ( 22.281 -0.000 -0.000) 22.281 14.178 ( 22.281 -0.000 -0.000) 22.281 14.450 ( -2.142 0.000 0.000) 2.142 18.099 ( -42.650 0.000 0.000) 42.650 18.099 ( -42.650 0.000 0.000) 42.650 18.820 ( -20.446 0.000 0.000) 20.446 19.191 ( -3.391 0.000 0.000) 3.391 19.616 ( -4.711 0.000 0.000) 4.711 19.616 ( -4.711 0.000 0.000) 4.711 20.699 ( -27.417 0.000 0.000) 27.417 21.055 ( 15.804 -0.000 -0.000) 15.804 21.055 ( 15.804 -0.000 -0.000) 15.804 21.337 ( 8.435 -0.000 -0.000) 8.435 21.531 ( -4.930 0.000 0.000) 4.930 21.677 ( 21.165 -0.000 -0.000) 21.165 22.839 ( -33.256 0.000 0.000) 33.256 23.893 ( 21.283 -0.000 -0.000) 21.283 23.893 ( 21.283 -0.000 -0.000) 21.283 25.001 ( 18.782 -0.000 -0.000) 18.782 25.334 ( 29.897 -0.000 -0.000) 29.897 27.204 ( 4.926 -0.000 -0.000) 4.926 27.542 ( -4.789 0.000 0.000) 4.789 27.542 ( -4.789 0.000 0.000) 4.789 27.817 ( 0.496 -0.000 -0.000) 0.496 27.840 ( 0.979 -0.000 -0.000) 0.979 27.840 ( 0.979 -0.000 -0.000) 0.979 30.212 ( 3.113 -0.000 -0.000) 3.113 30.231 ( -23.234 0.000 0.000) 23.234 30.231 ( -23.234 0.000 0.000) 23.234 30.748 ( -3.779 0.000 0.000) 3.779 31.539 ( -6.847 0.000 0.000) 6.847 31.539 ( -6.847 0.000 0.000) 6.847 31.605 ( -17.794 0.000 0.000) 17.794 32.036 ( -1.374 0.000 0.000) 1.374 32.179 ( 2.219 -0.000 -0.000) 2.219 32.364 ( 26.029 -0.000 -0.000) 26.029 32.364 ( 26.029 -0.000 -0.000) 26.029 34.779 ( 0.694 -0.000 -0.000) 0.694 ======================= Grid point 112 (17/35) ======================= q-point: ( 0.22 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.457 ( 13.509 13.509 13.002) 23.110 3.484 ( 12.207 12.207 13.809) 22.107 4.040 ( -0.421 -0.421 -7.984) 8.006 4.123 ( -3.797 -3.797 0.315) 5.379 4.150 ( -1.478 -1.478 -5.714) 6.084 4.276 ( -4.464 -4.464 2.569) 6.816 4.511 ( -6.004 -6.004 -4.086) 9.423 4.563 ( -7.436 -7.436 -2.424) 10.792 5.237 ( 5.475 5.475 -1.342) 7.858 5.338 ( 7.709 7.709 6.752) 12.824 5.341 ( 1.685 1.685 4.014) 4.668 6.130 ( 5.930 5.930 7.290) 11.111 6.151 ( 5.508 5.508 4.749) 9.123 6.846 ( -5.276 -5.276 -17.848) 19.344 7.099 ( 5.002 5.002 7.840) 10.559 7.221 ( -8.130 -8.130 -1.313) 11.572 7.299 ( -6.172 -6.172 -0.615) 8.750 7.807 ( 13.543 13.543 19.433) 27.285 8.827 ( 1.209 1.209 -10.792) 10.927 9.087 ( -3.199 -3.199 -8.706) 9.811 9.359 ( -7.622 -7.622 13.790) 17.503 10.794 ( 6.263 6.263 -8.779) 12.471 11.082 ( -5.332 -5.332 1.571) 7.703 11.401 ( -2.412 -2.412 -0.153) 3.414 11.857 ( -9.755 -9.755 -7.369) 15.641 11.857 ( -10.831 -10.831 -3.703) 15.759 13.943 ( 1.538 1.538 -1.246) 2.507 14.000 ( 0.142 0.142 3.236) 3.242 14.096 ( 14.374 14.374 16.909) 26.441 14.184 ( -3.272 -3.272 -2.249) 5.145 14.826 ( -0.445 -0.445 -6.444) 6.475 14.866 ( -3.978 -3.978 -0.731) 5.673 15.540 ( 20.005 20.005 15.700) 32.356 15.846 ( 17.558 17.558 29.107) 38.259 16.261 ( 0.407 0.407 -13.405) 13.417 16.349 ( -3.213 -3.213 -8.087) 9.276 17.575 ( -13.411 -13.411 -14.818) 24.068 17.709 ( -4.702 -4.702 -11.619) 13.387 18.647 ( -3.671 -3.671 -34.978) 35.361 19.397 ( -27.958 -27.958 20.724) 44.641 20.764 ( 10.616 10.616 -10.572) 18.363 20.836 ( 2.700 2.700 -10.044) 10.746 21.142 ( 1.528 1.528 15.753) 15.901 21.604 ( -6.242 -6.242 0.091) 8.828 21.719 ( -3.082 -3.082 -1.586) 4.639 22.703 ( 16.108 16.108 2.779) 22.949 23.200 ( 15.081 15.081 -17.284) 27.452 23.789 ( -9.014 -9.014 24.936) 28.005 24.892 ( 7.123 7.123 21.768) 23.986 25.862 ( -5.638 -5.638 -9.431) 12.350 26.084 ( -10.653 -10.653 5.996) 16.215 27.496 ( 2.036 2.036 1.555) 3.273 27.536 ( 1.339 1.339 -0.292) 1.916 27.540 ( 1.013 1.013 -0.601) 1.553 27.638 ( -1.752 -1.752 -0.074) 2.479 27.778 ( -1.365 -1.365 -1.863) 2.683 27.779 ( -1.128 -1.128 -1.569) 2.238 29.616 ( 8.712 8.712 -4.185) 13.012 29.750 ( 4.869 4.869 -3.281) 7.627 29.873 ( -0.988 -0.988 7.168) 7.303 30.740 ( 4.060 4.060 -14.048) 15.176 30.958 ( -3.963 -3.963 -6.627) 8.679 31.589 ( 7.363 7.363 -18.089) 20.872 31.872 ( 6.666 6.666 7.380) 11.972 32.079 ( -4.792 -4.792 3.950) 7.844 32.134 ( -10.521 -10.521 24.191) 28.401 32.476 ( 2.239 2.239 -8.667) 9.227 32.608 ( -8.137 -8.137 4.528) 12.366 34.988 ( 0.040 0.040 0.752) 0.754 ======================= Grid point 113 (18/35) ======================= q-point: ( 0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.699 ( 11.558 1.665 -1.665) 11.796 3.746 ( 10.292 3.203 -3.203) 11.245 3.876 ( 4.153 -1.245 1.245) 4.511 4.079 ( -4.792 -2.427 2.427) 5.895 4.109 ( -3.603 3.143 -3.143) 5.722 4.300 ( -2.897 -7.585 7.585) 11.111 4.363 ( -3.553 -0.893 0.893) 3.771 4.514 ( -15.766 0.705 -0.705) 15.798 5.270 ( 8.244 2.228 -2.228) 8.826 5.397 ( 3.949 0.332 -0.332) 3.977 5.432 ( 2.816 2.039 -2.039) 4.030 6.204 ( 14.216 -1.058 1.058) 14.295 6.323 ( 3.675 -0.381 0.381) 3.714 6.622 ( -9.228 9.041 -9.041) 15.768 7.102 ( -1.834 -8.662 8.662) 12.387 7.184 ( 0.168 -1.567 1.567) 2.222 7.273 ( -13.889 -0.395 0.395) 13.900 8.330 ( 15.726 0.699 -0.699) 15.757 8.477 ( 16.625 -5.423 5.423) 18.308 9.015 ( -19.616 11.738 -11.738) 25.697 9.407 ( -12.178 -11.881 11.881) 20.751 10.799 ( 13.436 1.839 -1.839) 13.685 11.047 ( -4.172 9.144 -9.144) 13.588 11.422 ( 2.567 -8.529 8.529) 12.332 11.649 ( -9.986 -3.130 3.130) 10.923 11.773 ( -17.165 -2.659 2.659) 17.572 13.944 ( 2.003 1.311 -1.311) 2.729 14.038 ( 1.077 -2.117 2.117) 3.182 14.130 ( -5.232 0.317 -0.317) 5.251 14.480 ( 13.611 3.511 -3.511) 14.488 14.607 ( 0.630 -4.756 4.756) 6.756 14.829 ( -12.927 1.251 -1.251) 13.048 15.873 ( 21.665 8.097 -8.097) 24.505 16.196 ( 10.473 1.842 -1.842) 10.792 16.201 ( 7.541 3.285 -3.285) 8.857 16.301 ( 0.589 -5.196 5.196) 7.371 17.318 ( -15.907 0.134 -0.134) 15.908 17.559 ( 26.868 -3.280 3.280) 27.266 18.301 ( -22.103 21.124 -21.124) 37.162 19.350 ( -32.784 -24.246 24.246) 47.440 20.761 ( 6.412 6.692 -6.692) 11.432 20.771 ( 8.701 10.012 -10.012) 16.619 21.390 ( 17.197 -0.429 0.429) 17.207 21.412 ( -13.342 -13.878 13.878) 23.732 21.717 ( -13.035 6.177 -6.177) 15.691 22.846 ( 28.348 3.115 -3.115) 28.689 23.192 ( 5.551 18.217 -18.217) 26.354 23.906 ( -3.603 -19.288 19.288) 27.514 25.250 ( 5.540 -6.315 6.315) 10.509 25.609 ( -13.285 0.926 -0.926) 13.350 26.040 ( -20.693 -6.596 6.596) 22.699 27.533 ( 1.499 0.677 -0.677) 1.778 27.533 ( 1.526 0.584 -0.584) 1.735 27.543 ( 1.068 0.787 -0.787) 1.542 27.625 ( -1.912 -0.950 0.950) 2.337 27.753 ( 0.100 0.219 -0.219) 0.326 27.759 ( -0.464 0.245 -0.245) 0.579 29.703 ( 11.159 4.915 -4.915) 13.147 29.708 ( 9.386 7.779 -7.779) 14.462 29.976 ( 1.937 -6.161 6.161) 8.925 30.605 ( 15.355 1.785 -1.785) 15.561 30.887 ( -8.836 8.002 -8.002) 14.358 31.499 ( 5.817 12.952 -12.952) 19.218 31.994 ( -2.776 -4.551 4.551) 7.010 32.072 ( -8.177 -1.629 1.629) 8.495 32.315 ( 0.472 -14.634 14.634) 20.700 32.384 ( 1.369 4.959 -4.959) 7.145 32.544 ( -12.349 -6.631 6.631) 15.506 34.993 ( -0.931 -0.263 0.263) 1.002 ======================= Grid point 118 (19/35) ======================= q-point: (-0.22 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.094 ( 37.495 -12.252 -0.000) 39.446 2.142 ( 36.710 -17.569 -0.000) 40.698 3.722 ( 59.927 -17.491 -0.000) 62.427 4.137 ( 2.037 1.883 0.000) 2.774 4.168 ( 4.095 0.206 -0.000) 4.100 4.211 ( 5.123 -3.129 -0.000) 6.003 4.803 ( -15.800 10.087 0.000) 18.746 5.016 ( -7.912 4.367 0.000) 9.037 5.047 ( -7.403 -0.981 0.000) 7.468 5.227 ( -0.334 5.730 0.000) 5.740 5.323 ( 0.894 0.154 -0.000) 0.907 5.818 ( 4.180 1.864 -0.000) 4.576 5.875 ( 5.977 -3.417 -0.000) 6.884 6.262 ( 2.341 -10.079 -0.000) 10.347 7.416 ( -2.145 4.200 0.000) 4.716 7.505 ( -21.713 4.384 0.000) 22.151 7.688 ( -5.159 4.075 0.000) 6.574 7.751 ( -7.356 -1.953 0.000) 7.611 8.682 ( 7.466 -0.341 -0.000) 7.474 9.042 ( 18.212 -1.308 -0.000) 18.259 9.075 ( 18.476 -4.767 -0.000) 19.081 11.121 ( -25.695 4.892 0.000) 26.156 11.670 ( -15.418 3.502 0.000) 15.811 12.068 ( 5.318 15.562 0.000) 16.445 12.323 ( -11.201 9.699 0.000) 14.817 12.464 ( -11.907 -3.503 0.000) 12.412 12.872 ( 15.708 -14.755 -0.000) 21.551 13.854 ( 4.268 -3.688 -0.000) 5.640 13.971 ( 2.664 -0.429 -0.000) 2.699 14.051 ( 7.787 -9.255 -0.000) 12.095 14.106 ( 30.497 -6.102 -0.000) 31.101 14.393 ( -2.076 1.458 0.000) 2.537 14.597 ( 25.145 -6.621 -0.000) 26.002 14.614 ( 23.582 -8.199 -0.000) 24.966 17.329 ( -41.751 15.083 0.000) 44.392 17.371 ( -42.809 10.095 0.000) 43.983 18.452 ( -22.926 5.610 0.000) 23.603 18.839 ( -11.827 27.468 0.000) 29.906 19.440 ( -17.569 -0.351 0.000) 17.572 19.689 ( -11.508 -21.403 -0.000) 24.301 20.352 ( -25.109 -11.111 0.000) 27.458 21.107 ( 14.436 18.263 0.000) 23.279 21.176 ( 8.105 12.512 0.000) 14.908 21.570 ( -1.283 -12.032 -0.000) 12.101 21.645 ( 7.866 -13.435 -0.000) 15.568 21.990 ( 21.927 2.825 -0.000) 22.109 22.465 ( -25.353 -12.181 0.000) 28.128 24.072 ( 28.206 22.337 -0.000) 35.980 24.336 ( 26.441 -9.974 -0.000) 28.259 25.400 ( 20.790 -9.627 -0.000) 22.911 25.834 ( 27.908 -8.231 -0.000) 29.097 27.297 ( 4.989 -1.910 -0.000) 5.342 27.464 ( -4.571 0.483 0.000) 4.597 27.492 ( -4.760 -2.759 0.000) 5.502 27.793 ( 0.251 2.825 0.000) 2.836 27.848 ( -0.284 -0.041 0.000) 0.287 27.874 ( 0.112 -1.717 -0.000) 1.721 29.795 ( -18.335 8.737 0.000) 20.310 29.874 ( -23.752 0.457 0.000) 23.756 30.361 ( -5.139 -10.961 -0.000) 12.106 30.522 ( -4.626 17.563 0.000) 18.161 31.231 ( -5.004 17.841 0.000) 18.530 31.364 ( -21.514 -8.152 0.000) 23.007 31.596 ( -12.528 -22.376 -0.000) 25.645 32.082 ( -3.002 -3.879 -0.000) 4.905 32.199 ( 1.607 -1.330 -0.000) 2.086 32.685 ( 27.259 12.159 -0.000) 29.848 32.744 ( 29.460 5.475 -0.000) 29.964 34.829 ( 0.519 -4.874 -0.000) 4.902 ======================= Grid point 128 (20/35) ======================= q-point: (-0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.785 ( 27.863 -13.806 -0.000) 31.096 2.887 ( 26.450 -17.171 -0.000) 31.535 4.070 ( -3.722 7.125 0.000) 8.038 4.213 ( 3.905 1.283 -0.000) 4.110 4.320 ( 2.159 -0.956 -0.000) 2.362 4.440 ( -6.018 1.203 0.000) 6.137 4.539 ( 6.792 -2.256 -0.000) 7.157 4.887 ( 0.533 0.097 -0.000) 0.542 5.002 ( 2.116 -2.133 -0.000) 3.005 5.155 ( 2.833 5.086 0.000) 5.822 5.339 ( 1.132 0.071 -0.000) 1.134 5.860 ( 5.526 2.920 -0.000) 6.249 6.064 ( 7.171 -8.655 -0.000) 11.240 6.589 ( 18.350 -13.737 -0.000) 22.922 7.051 ( -21.230 4.239 0.000) 21.649 7.379 ( -0.472 5.158 0.000) 5.180 7.575 ( -1.827 3.632 0.000) 4.066 7.711 ( -1.170 -1.395 -0.000) 1.821 8.688 ( 0.683 9.762 0.000) 9.786 9.319 ( 14.731 -1.996 -0.000) 14.866 9.419 ( 16.441 -5.436 -0.000) 17.316 10.697 ( -20.182 3.289 0.000) 20.448 11.370 ( -16.784 3.979 0.000) 17.249 11.830 ( -1.459 17.472 0.000) 17.533 12.117 ( 0.438 7.800 0.000) 7.813 12.359 ( -2.553 3.315 0.000) 4.184 13.358 ( 11.066 -22.379 -0.000) 24.965 13.907 ( 0.300 -1.163 -0.000) 1.201 14.014 ( 1.338 -1.406 -0.000) 1.941 14.329 ( -3.594 0.409 0.000) 3.617 14.397 ( 10.144 -15.588 -0.000) 18.598 14.640 ( 26.527 -4.713 -0.000) 26.942 15.062 ( 20.363 -6.678 -0.000) 21.430 15.167 ( 29.259 -15.500 -0.000) 33.111 16.507 ( -34.007 16.150 0.000) 37.648 16.579 ( -38.814 13.287 0.000) 41.026 17.967 ( -23.503 16.888 0.000) 28.942 18.185 ( -16.747 23.718 0.000) 29.034 19.185 ( -21.697 -6.658 0.000) 22.696 19.826 ( -14.256 -21.794 -0.000) 26.043 20.249 ( -21.736 -19.936 -0.000) 29.494 21.015 ( 9.897 19.700 0.000) 22.046 21.052 ( 5.963 12.777 0.000) 14.100 21.717 ( -3.937 -9.792 -0.000) 10.554 21.798 ( -4.971 -7.232 -0.000) 8.776 22.156 ( 13.073 8.398 -0.000) 15.538 22.562 ( 2.755 -17.571 -0.000) 17.785 24.131 ( 32.564 29.683 0.000) 44.062 24.899 ( 24.590 -11.694 -0.000) 27.229 25.805 ( 16.670 -5.758 -0.000) 17.636 26.356 ( 21.509 -10.038 -0.000) 23.736 27.391 ( 2.719 -2.531 -0.000) 3.715 27.412 ( -2.446 -1.249 0.000) 2.746 27.478 ( -3.323 -3.229 -0.000) 4.633 27.750 ( -0.057 2.971 0.000) 2.971 27.828 ( -1.558 0.720 0.000) 1.717 27.869 ( -2.012 1.105 0.000) 2.296 29.433 ( -15.835 4.705 0.000) 16.519 29.538 ( -21.131 -1.301 0.000) 21.171 30.204 ( -0.553 17.333 0.000) 17.341 30.316 ( -11.427 0.990 0.000) 11.469 31.041 ( 1.168 2.481 0.000) 2.742 31.202 ( -24.092 -15.677 0.000) 28.744 31.751 ( -16.700 -26.098 -0.000) 30.984 32.036 ( -2.652 3.021 0.000) 4.020 32.262 ( -0.239 -4.758 -0.000) 4.764 32.822 ( 26.534 22.224 -0.000) 34.611 33.052 ( 28.655 11.906 -0.000) 31.030 34.919 ( 0.115 -5.850 -0.000) 5.851 ======================= Grid point 129 (21/35) ======================= q-point: (-0.22 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.700 ( 30.620 -8.900 8.900) 33.106 2.728 ( 30.322 -10.268 10.268) 33.620 4.138 ( 0.747 3.025 -3.025) 4.343 4.228 ( 1.481 0.383 -0.383) 1.577 4.288 ( 5.898 -0.137 0.137) 5.901 4.386 ( 5.056 -4.735 4.735) 8.391 4.610 ( 4.056 3.782 -3.782) 6.713 4.864 ( -8.043 2.572 -2.572) 8.828 4.981 ( -0.532 -2.881 2.881) 4.109 5.216 ( 5.406 4.582 -4.582) 8.439 5.336 ( 2.187 0.926 -0.926) 2.549 5.924 ( 8.265 -1.022 1.022) 8.390 5.950 ( 5.028 -1.403 1.403) 5.405 6.485 ( 17.109 -10.482 10.482) 22.638 7.090 ( -24.061 3.950 -3.950) 24.701 7.417 ( 0.702 2.067 -2.067) 3.007 7.630 ( -4.204 2.162 -2.162) 5.198 7.667 ( -1.019 -0.359 0.359) 1.139 8.780 ( 3.769 0.302 -0.302) 3.794 9.282 ( 16.629 3.010 -3.010) 17.165 9.385 ( 19.012 -2.813 2.813) 19.424 10.727 ( -22.904 2.423 -2.423) 23.159 11.401 ( -17.299 2.932 -2.932) 17.789 11.968 ( 1.172 13.150 -13.150) 18.634 12.191 ( -9.929 2.095 -2.095) 10.361 12.376 ( 4.519 3.705 -3.705) 6.919 13.171 ( 10.545 -13.717 13.717) 22.080 13.894 ( 1.196 0.153 -0.153) 1.215 13.997 ( 1.972 -0.129 0.129) 1.980 14.266 ( 4.773 -12.920 12.920) 18.885 14.342 ( -0.700 0.932 -0.932) 1.493 14.625 ( 31.023 -2.289 2.289) 31.191 14.999 ( 23.765 -4.240 4.240) 24.510 15.046 ( 27.517 -7.276 7.276) 29.378 16.633 ( -40.857 8.958 -8.958) 42.776 16.694 ( -38.917 5.504 -5.504) 39.687 18.080 ( -22.677 4.233 -4.233) 23.454 18.499 ( -15.695 18.576 -18.576) 30.601 18.988 ( -27.120 7.010 -7.010) 28.875 19.694 ( -11.479 -18.448 18.448) 28.503 20.075 ( -27.842 -16.577 16.577) 36.397 21.117 ( 15.611 19.964 -19.964) 32.263 21.178 ( -4.365 3.806 -3.806) 6.930 21.613 ( -14.869 -3.800 3.800) 15.810 21.811 ( 11.546 -9.779 9.779) 18.015 22.277 ( 22.048 6.501 -6.501) 23.888 22.354 ( -1.472 -11.744 11.744) 16.674 24.474 ( 30.482 12.124 -12.124) 34.974 24.702 ( 29.858 -0.805 0.805) 29.879 25.771 ( 17.467 -6.894 6.894) 20.004 26.253 ( 25.341 -2.223 2.223) 25.535 27.371 ( 2.880 -1.356 1.356) 3.459 27.421 ( -3.139 -1.615 1.615) 3.882 27.434 ( -4.231 -2.198 2.198) 5.250 27.774 ( 0.281 2.494 -2.494) 3.538 27.836 ( -1.695 0.269 -0.269) 1.737 27.870 ( -1.026 0.031 -0.031) 1.027 29.465 ( -20.797 2.825 -2.825) 21.177 29.547 ( -19.939 -1.589 1.589) 20.065 30.253 ( -6.808 6.909 -6.909) 11.909 30.443 ( -0.406 1.221 -1.221) 1.773 31.050 ( -22.638 -4.837 4.837) 23.649 31.163 ( -18.069 -0.555 0.555) 18.086 31.418 ( -5.699 -9.811 9.811) 15.000 32.105 ( -4.378 -5.285 5.285) 8.662 32.199 ( 0.105 0.016 -0.016) 0.107 33.011 ( 30.009 13.108 -13.108) 35.273 33.139 ( 27.516 6.172 -6.172) 28.867 34.863 ( -0.213 -4.097 4.097) 5.798 ======================= Grid point 138 (22/35) ======================= q-point: (-0.44 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.278 ( 11.998 -9.026 -0.000) 15.014 3.377 ( 12.865 -7.960 -0.000) 15.128 3.848 ( -1.743 12.902 0.000) 13.019 4.195 ( -0.864 0.391 0.000) 0.949 4.271 ( 1.382 6.864 0.000) 7.001 4.462 ( 3.294 0.477 -0.000) 3.329 4.503 ( -6.773 -5.250 0.000) 8.570 4.853 ( -5.417 -1.628 0.000) 5.656 5.081 ( -2.102 -3.319 -0.000) 3.928 5.218 ( 9.006 2.518 -0.000) 9.351 5.338 ( -0.385 0.973 0.000) 1.047 5.879 ( 6.894 6.724 0.000) 9.631 6.282 ( 3.265 -7.507 -0.000) 8.187 6.703 ( -16.146 -3.228 0.000) 16.466 7.162 ( 18.335 -5.091 -0.000) 19.029 7.322 ( 7.653 4.859 -0.000) 9.065 7.513 ( -4.388 -0.749 0.000) 4.451 7.792 ( 5.728 -7.033 -0.000) 9.071 8.396 ( -2.606 23.669 0.000) 23.812 9.503 ( 7.443 0.628 -0.000) 7.469 9.671 ( 8.801 -1.022 -0.000) 8.860 10.489 ( -8.167 -3.371 0.000) 8.835 11.101 ( -14.060 -1.776 0.000) 14.172 11.606 ( 4.660 13.509 0.000) 14.290 12.051 ( 2.328 4.497 0.000) 5.064 12.300 ( 4.862 6.778 0.000) 8.341 13.790 ( 1.506 -18.878 -0.000) 18.938 13.916 ( -1.297 -0.710 0.000) 1.478 14.045 ( 0.292 -0.928 -0.000) 0.973 14.282 ( -2.938 -1.186 0.000) 3.168 14.702 ( 6.703 -4.707 -0.000) 8.190 15.070 ( 17.743 -9.608 -0.000) 20.177 15.375 ( 14.668 0.474 -0.000) 14.676 15.613 ( -6.752 -0.688 0.000) 6.787 15.875 ( -30.056 7.896 0.000) 31.076 16.175 ( 14.411 -8.626 -0.000) 16.796 17.242 ( -19.279 27.354 0.000) 33.465 17.804 ( -10.295 2.387 0.000) 10.568 19.026 ( -20.039 -14.333 0.000) 24.638 19.899 ( -19.183 -21.551 -0.000) 28.852 20.255 ( -18.532 -19.828 -0.000) 27.140 20.876 ( 7.491 13.571 0.000) 15.501 20.992 ( 12.239 14.287 0.000) 18.812 21.725 ( -22.646 -21.297 -0.000) 31.087 21.839 ( 5.578 3.406 -0.000) 6.536 22.202 ( 15.129 13.533 0.000) 20.299 22.818 ( 1.194 -8.989 -0.000) 9.068 24.162 ( 33.917 32.750 0.000) 47.148 25.314 ( 13.741 -2.374 -0.000) 13.945 26.037 ( 8.892 0.804 -0.000) 8.929 26.695 ( 10.375 -1.693 -0.000) 10.512 27.425 ( -1.815 -3.204 -0.000) 3.682 27.457 ( 0.813 -2.660 -0.000) 2.782 27.492 ( 0.002 -2.588 -0.000) 2.588 27.708 ( 0.120 2.265 0.000) 2.268 27.774 ( -4.192 2.429 0.000) 4.845 27.802 ( -0.785 1.132 0.000) 1.378 29.222 ( -9.229 -2.126 0.000) 9.470 29.320 ( -15.313 -7.023 0.000) 16.847 30.028 ( 5.901 11.114 0.000) 12.583 30.116 ( -7.077 2.810 0.000) 7.614 31.091 ( -2.472 -6.353 -0.000) 6.817 31.116 ( -23.336 -20.408 0.000) 31.000 31.853 ( -20.494 -24.560 -0.000) 31.988 31.951 ( -0.050 4.328 0.000) 4.328 32.316 ( -2.527 -4.720 -0.000) 5.354 32.847 ( 26.958 26.811 0.000) 38.020 33.225 ( 24.670 18.635 -0.000) 30.918 34.986 ( -1.463 -3.975 -0.000) 4.236 ======================= Grid point 139 (23/35) ======================= q-point: (-0.33 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.202 ( 18.889 -7.658 6.799) 21.487 3.266 ( 17.996 -10.578 4.425) 21.339 4.024 ( -2.560 8.924 0.983) 9.336 4.167 ( -4.944 -1.421 -3.391) 6.161 4.352 ( 6.245 4.252 -1.915) 7.794 4.417 ( -0.089 -1.823 -2.081) 2.768 4.527 ( -4.247 6.020 3.120) 8.001 4.768 ( -6.718 -3.803 -6.057) 9.812 5.046 ( -1.865 -3.118 2.988) 4.704 5.280 ( 9.719 4.177 -0.478) 10.590 5.356 ( 2.220 1.527 -0.923) 2.848 5.997 ( 6.455 3.372 4.864) 8.757 6.141 ( 5.732 -8.430 -1.329) 10.280 6.701 ( -18.547 3.144 -1.391) 18.863 7.034 ( 25.732 -12.386 4.774) 28.954 7.387 ( 1.882 4.161 -0.542) 4.598 7.533 ( -1.576 4.226 -3.346) 5.616 7.723 ( 3.996 -5.340 2.687) 7.191 8.722 ( 0.720 13.474 2.670) 13.755 9.416 ( 7.109 3.257 -11.883) 14.225 9.682 ( 15.784 -0.500 2.185) 15.943 10.460 ( -10.702 -2.973 2.220) 11.327 11.091 ( -17.430 2.725 -2.848) 17.870 11.790 ( 3.725 14.429 -5.127) 15.760 12.049 ( -3.682 2.511 -5.826) 7.335 12.386 ( 10.690 10.421 -6.579) 16.314 13.558 ( 4.249 -21.128 11.637) 24.493 13.902 ( -0.225 -0.497 -0.740) 0.920 14.034 ( 1.757 -0.712 0.492) 1.958 14.256 ( -4.300 -0.039 -1.486) 4.550 14.618 ( 6.480 -15.256 11.699) 20.288 14.982 ( 17.849 1.868 -4.925) 18.610 15.369 ( 16.124 -2.190 2.865) 16.523 15.599 ( 14.070 -10.410 8.392) 19.410 15.957 ( -30.592 5.059 -4.685) 31.360 16.182 ( -9.765 1.658 4.844) 11.026 17.646 ( -19.871 15.028 1.085) 24.938 17.890 ( -16.966 20.660 -5.048) 27.206 18.609 ( -25.883 -9.462 -23.453) 36.187 19.783 ( -16.136 -19.490 21.253) 33.044 19.998 ( -24.241 -24.216 11.783) 36.233 21.008 ( 5.599 13.969 -6.814) 16.520 21.085 ( 7.702 11.540 -12.745) 18.839 21.438 ( -21.942 -12.839 0.016) 25.422 22.056 ( 10.967 0.073 16.125) 19.501 22.389 ( 17.876 14.389 -2.717) 23.108 22.634 ( 5.362 -12.714 -2.562) 14.034 24.625 ( 31.165 25.730 -1.519) 40.442 25.208 ( 25.747 -5.455 -4.845) 26.761 26.027 ( 9.325 0.319 -0.753) 9.360 26.607 ( 17.814 -0.104 -6.132) 18.841 27.404 ( -1.753 -2.481 3.038) 4.296 27.425 ( 0.123 -2.833 1.425) 3.174 27.448 ( -1.100 -3.795 1.041) 4.086 27.736 ( 0.040 2.721 -1.528) 3.121 27.792 ( -2.747 1.027 -0.765) 3.031 27.822 ( -2.366 2.666 -1.635) 3.922 29.198 ( -14.390 -3.686 1.825) 14.966 29.303 ( -17.687 -3.731 6.462) 19.196 30.090 ( 0.035 5.110 -4.035) 6.511 30.342 ( -3.813 9.724 9.062) 13.828 30.855 ( -22.629 -14.904 2.410) 27.203 30.939 ( -15.202 -6.991 -5.164) 17.511 31.558 ( -10.155 -20.030 9.011) 24.198 32.061 ( -2.208 3.037 4.900) 6.173 32.225 ( -1.869 -4.274 -2.388) 5.240 33.173 ( 28.017 22.487 -7.955) 36.795 33.385 ( 24.796 13.060 -9.857) 29.708 34.926 ( -1.172 -5.019 2.192) 5.600 ======================= Grid point 147 (24/35) ======================= q-point: (-0.44 0.56 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.409 ( 1.280 1.280 4.968) 5.288 3.505 ( 0.680 0.680 2.518) 2.696 3.915 ( 6.853 6.853 0.905) 9.734 4.221 ( -4.530 -4.530 2.038) 6.722 4.229 ( 4.249 4.249 -1.537) 6.202 4.432 ( 2.112 2.112 -5.286) 6.071 4.497 ( 2.149 2.149 -0.034) 3.040 4.743 ( -6.413 -6.413 -4.446) 10.101 5.049 ( -1.793 -1.793 2.440) 3.519 5.334 ( 4.279 4.279 0.642) 6.085 5.346 ( 2.006 2.006 -0.410) 2.866 6.020 ( 5.661 5.661 4.795) 9.332 6.290 ( -2.004 -2.004 -0.480) 2.875 6.492 ( -8.476 -8.476 -1.635) 12.098 7.331 ( 6.844 6.844 -0.781) 9.710 7.416 ( -2.873 -2.873 -0.826) 4.146 7.449 ( 6.078 6.078 -4.928) 9.909 7.902 ( -2.053 -2.053 9.640) 10.068 8.521 ( 15.679 15.679 3.987) 22.529 9.432 ( 0.243 0.243 -17.176) 17.180 9.812 ( 7.229 7.229 2.552) 10.537 10.449 ( -2.737 -2.737 5.235) 6.510 10.900 ( -8.851 -8.851 -3.398) 12.970 11.701 ( 10.122 10.122 -2.309) 14.500 12.004 ( 0.397 0.397 -7.573) 7.594 12.388 ( 12.782 12.782 -7.485) 19.565 13.792 ( -11.621 -11.621 10.667) 19.593 13.901 ( -0.305 -0.305 -0.697) 0.820 14.055 ( 0.564 0.564 1.194) 1.436 14.220 ( -2.512 -2.512 -2.313) 4.240 14.788 ( 0.612 0.612 5.079) 5.152 15.228 ( -2.020 -2.020 -0.848) 2.980 15.330 ( -3.734 -3.734 -14.102) 15.059 15.582 ( -4.979 -4.979 16.270) 17.728 15.744 ( -0.579 -0.579 8.954) 8.991 16.438 ( 7.469 7.469 4.338) 11.419 17.165 ( 5.807 5.807 8.149) 11.569 17.627 ( -4.671 -4.671 -7.236) 9.798 18.487 ( -19.546 -19.546 -26.759) 38.472 19.801 ( -21.230 -21.230 23.572) 38.171 20.014 ( -21.999 -21.999 8.709) 32.307 20.936 ( 7.245 7.245 -2.962) 10.666 21.056 ( 13.676 13.676 -16.058) 25.138 21.370 ( -20.172 -20.172 -0.604) 28.534 22.137 ( 6.691 6.691 20.187) 22.295 22.412 ( 17.732 17.732 -6.506) 25.907 22.779 ( -3.818 -3.818 -3.750) 6.574 24.665 ( 29.780 29.780 -0.352) 42.116 25.475 ( 9.762 9.762 -0.033) 13.805 26.073 ( 4.466 4.466 -9.098) 11.076 26.742 ( 7.709 7.709 -10.036) 14.818 27.410 ( -2.560 -2.560 2.638) 4.479 27.454 ( -1.864 -1.864 0.877) 2.778 27.497 ( -0.957 -0.957 0.017) 1.354 27.713 ( 1.276 1.276 -0.507) 1.874 27.728 ( -1.086 -1.086 0.249) 1.556 27.785 ( 0.344 0.344 -1.968) 2.028 29.156 ( -8.612 -8.612 7.846) 14.487 29.159 ( -11.248 -11.248 5.366) 16.787 30.117 ( -1.542 -1.542 9.372) 9.623 30.153 ( 8.479 8.479 0.982) 12.032 30.796 ( -22.119 -22.119 4.581) 31.615 30.897 ( -11.321 -11.321 -12.628) 20.391 31.645 ( -18.577 -18.577 13.319) 29.455 32.008 ( 4.036 4.036 1.992) 6.046 32.246 ( -3.717 -3.717 -2.699) 5.909 33.208 ( 26.267 26.267 -5.767) 37.592 33.475 ( 19.654 19.654 -11.347) 30.022 34.958 ( -3.148 -3.148 1.368) 4.657 ======================= Grid point 149 (25/35) ======================= q-point: (-0.33 0.56 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.485 ( 3.813 -3.727 3.727) 6.505 3.490 ( 5.977 -4.068 4.068) 8.296 3.987 ( 0.536 4.486 -4.486) 6.367 4.157 ( 2.622 -5.924 5.924) 8.778 4.344 ( -2.233 3.499 -3.499) 5.429 4.385 ( 5.239 6.979 -6.979) 11.174 4.536 ( 0.652 0.431 -0.431) 0.893 4.598 ( -5.525 0.859 -0.859) 5.657 5.067 ( -1.884 -3.272 3.272) 4.997 5.358 ( 4.077 1.818 -1.818) 4.819 5.373 ( 2.393 1.977 -1.977) 3.680 6.130 ( 2.429 -2.058 2.058) 3.791 6.231 ( 4.864 -3.692 3.692) 7.136 6.429 ( -13.201 1.578 -1.578) 13.388 7.346 ( 8.950 -0.708 0.708) 9.006 7.408 ( 4.278 3.585 -3.585) 6.634 7.446 ( -1.039 4.211 -4.211) 6.045 7.958 ( 7.917 -10.132 10.132) 16.371 8.800 ( 11.953 4.159 -4.159) 13.322 9.184 ( -5.567 15.066 -15.066) 22.022 9.898 ( 11.551 2.751 -2.751) 12.188 10.492 ( 2.795 -7.786 7.786) 11.360 10.788 ( -16.374 2.404 -2.404) 16.723 11.796 ( 8.761 6.869 -6.869) 13.081 11.909 ( -0.527 6.816 -6.816) 9.654 12.430 ( 14.218 12.704 -12.704) 22.911 13.781 ( -5.401 -16.207 16.207) 23.548 13.889 ( -0.687 -0.170 0.170) 0.728 14.082 ( 2.422 -1.238 1.238) 2.988 14.170 ( -3.885 1.253 -1.253) 4.270 14.905 ( 3.321 -14.346 14.346) 20.559 15.003 ( 3.568 5.103 -5.103) 8.051 15.293 ( -21.947 3.985 -3.985) 22.659 15.755 ( -4.569 -7.704 7.704) 11.815 15.762 ( 2.207 -4.281 4.281) 6.444 16.507 ( 24.839 -6.315 6.315) 26.396 17.426 ( -8.410 2.613 -2.613) 9.186 17.593 ( -7.899 6.505 -6.505) 12.125 17.931 ( -24.765 7.954 -7.954) 27.200 19.866 ( -18.436 -20.854 20.854) 34.780 19.877 ( -24.553 -21.998 21.998) 39.632 20.982 ( 22.274 25.074 -25.074) 41.875 21.041 ( -4.558 -6.250 6.250) 9.945 21.182 ( -17.277 -5.901 5.901) 19.187 22.402 ( 11.498 -5.623 5.623) 13.980 22.543 ( 15.941 13.518 -13.518) 24.892 22.629 ( -4.236 -2.828 2.828) 5.826 24.905 ( 23.474 15.344 -15.344) 31.968 25.583 ( 26.368 0.200 -0.200) 26.369 25.989 ( -1.871 10.707 -10.707) 15.258 26.707 ( 13.013 10.406 -10.406) 19.645 27.423 ( -2.123 -2.986 2.986) 4.726 27.437 ( -1.774 -1.992 1.992) 3.329 27.478 ( 0.705 -1.817 1.817) 2.665 27.717 ( 0.314 0.593 -0.593) 0.895 27.745 ( -2.124 0.381 -0.381) 2.191 27.759 ( -0.696 2.668 -2.668) 3.837 29.109 ( -9.695 -9.674 9.674) 16.768 29.172 ( -14.968 -8.300 8.300) 19.021 30.165 ( 9.460 -4.234 4.234) 11.196 30.380 ( -2.505 1.787 -1.787) 3.559 30.557 ( -17.877 0.331 -0.331) 17.883 30.657 ( -22.473 -13.280 13.280) 29.287 31.621 ( -13.221 -17.837 17.837) 28.481 32.092 ( 1.109 0.020 -0.020) 1.109 32.160 ( -1.805 1.434 -1.434) 2.715 33.399 ( 25.957 16.375 -16.375) 34.786 33.501 ( 19.045 17.418 -17.418) 31.136 34.943 ( -2.206 -3.068 3.068) 4.868 ======================= Grid point 202 (26/35) ======================= q-point: ( 0.22 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.808 ( 9.214 9.214 9.214) 15.959 3.808 ( 9.214 9.214 9.214) 15.959 4.020 ( -2.697 -2.697 -2.697) 4.671 4.049 ( -2.912 -2.912 -2.912) 5.044 4.049 ( -2.912 -2.912 -2.912) 5.044 4.205 ( 0.760 0.760 0.760) 1.317 4.339 ( -5.483 -5.483 -5.483) 9.497 4.339 ( -5.483 -5.483 -5.483) 9.497 5.395 ( 2.893 2.893 2.893) 5.011 5.395 ( 2.893 2.893 2.893) 5.011 5.468 ( 0.708 0.708 0.708) 1.226 6.341 ( 6.730 6.730 6.730) 11.656 6.341 ( 6.730 6.730 6.730) 11.656 6.627 ( -8.386 -8.386 -8.386) 14.526 7.072 ( -4.352 -4.352 -4.352) 7.538 7.072 ( -4.352 -4.352 -4.352) 7.538 7.173 ( 0.889 0.889 0.889) 1.540 8.344 ( 19.752 19.752 19.752) 34.211 8.828 ( -3.593 -3.593 -3.593) 6.223 9.012 ( -6.917 -6.917 -6.917) 11.981 9.012 ( -6.917 -6.917 -6.917) 11.981 11.019 ( 3.718 3.718 3.718) 6.440 11.019 ( 3.718 3.718 3.718) 6.440 11.387 ( 1.069 1.069 1.069) 1.851 11.566 ( -7.833 -7.833 -7.833) 13.566 11.566 ( -7.833 -7.833 -7.833) 13.566 14.001 ( 1.130 1.130 1.130) 1.957 14.001 ( 1.130 1.130 1.130) 1.957 14.089 ( -2.904 -2.904 -2.904) 5.029 14.477 ( 10.827 10.827 10.827) 18.754 14.728 ( -4.568 -4.568 -4.568) 7.911 14.728 ( -4.568 -4.568 -4.568) 7.911 16.113 ( 15.426 15.426 15.426) 26.719 16.225 ( 6.173 6.173 6.173) 10.693 16.303 ( 0.262 0.262 0.262) 0.454 16.303 ( 0.262 0.262 0.262) 0.454 17.158 ( -12.086 -12.086 -12.086) 20.933 17.838 ( 13.551 13.551 13.551) 23.470 18.572 ( -13.387 -13.387 -13.387) 23.187 18.572 ( -13.387 -13.387 -13.387) 23.187 20.889 ( 2.178 2.178 2.178) 3.772 21.031 ( 0.128 0.128 0.128) 0.222 21.031 ( 0.128 0.128 0.128) 0.222 21.597 ( -0.874 -0.874 -0.874) 1.513 21.597 ( -0.874 -0.874 -0.874) 1.513 23.156 ( 12.975 12.975 12.975) 22.473 23.537 ( -1.001 -1.001 -1.001) 1.734 23.537 ( -1.001 -1.001 -1.001) 1.734 25.196 ( 13.020 13.020 13.020) 22.552 25.679 ( -9.901 -9.901 -9.901) 17.149 25.679 ( -9.901 -9.901 -9.901) 17.149 27.543 ( 1.114 1.114 1.114) 1.929 27.559 ( 0.228 0.228 0.228) 0.395 27.559 ( 0.228 0.228 0.228) 0.395 27.599 ( -0.808 -0.808 -0.808) 1.399 27.758 ( -0.259 -0.259 -0.259) 0.448 27.758 ( -0.259 -0.259 -0.259) 0.448 29.873 ( 1.361 1.361 1.361) 2.357 29.876 ( 4.136 4.136 4.136) 7.164 29.876 ( 4.136 4.136 4.136) 7.164 30.826 ( -1.052 -1.052 -1.052) 1.822 30.826 ( -1.052 -1.052 -1.052) 1.822 31.769 ( -0.494 -0.494 -0.494) 0.856 31.769 ( -0.494 -0.494 -0.494) 0.856 31.927 ( -4.647 -4.647 -4.647) 8.048 32.221 ( 8.719 8.719 8.719) 15.102 32.443 ( -3.586 -3.586 -3.586) 6.212 32.443 ( -3.586 -3.586 -3.586) 6.212 34.981 ( -0.245 -0.245 -0.245) 0.424 ======================= Grid point 207 (27/35) ======================= q-point: (-0.22 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.560 ( 34.718 -0.000 -0.000) 34.718 2.560 ( 34.718 -0.000 -0.000) 34.718 4.231 ( 3.928 -0.000 -0.000) 3.928 4.238 ( 4.917 -0.000 -0.000) 4.917 4.238 ( 4.917 -0.000 -0.000) 4.917 4.287 ( 16.472 -0.000 -0.000) 16.472 4.717 ( 1.848 -0.000 -0.000) 1.848 4.904 ( -9.235 0.000 0.000) 9.235 4.904 ( -9.235 0.000 0.000) 9.235 5.308 ( 6.151 -0.000 -0.000) 6.151 5.352 ( 2.477 -0.000 -0.000) 2.477 5.929 ( 5.147 -0.000 -0.000) 5.147 5.929 ( 5.147 -0.000 -0.000) 5.147 6.293 ( 18.485 -0.000 -0.000) 18.485 7.161 ( -25.787 0.000 0.000) 25.787 7.461 ( 1.753 -0.000 -0.000) 1.753 7.649 ( -3.788 0.000 0.000) 3.788 7.649 ( -3.788 0.000 0.000) 3.788 8.791 ( 6.750 -0.000 -0.000) 6.750 9.334 ( 20.037 -0.000 -0.000) 20.037 9.334 ( 20.037 -0.000 -0.000) 20.037 10.774 ( -25.228 0.000 0.000) 25.228 11.447 ( -17.533 0.000 0.000) 17.533 12.227 ( -8.715 0.000 0.000) 8.715 12.227 ( -8.715 0.000 0.000) 8.715 12.390 ( 12.617 -0.000 -0.000) 12.617 12.937 ( 9.150 -0.000 -0.000) 9.150 13.951 ( 7.036 -0.000 -0.000) 7.036 13.995 ( 1.495 -0.000 -0.000) 1.495 13.995 ( 1.495 -0.000 -0.000) 1.495 14.365 ( -2.826 0.000 0.000) 2.826 14.606 ( 38.395 -0.000 -0.000) 38.395 14.926 ( 24.646 -0.000 -0.000) 24.646 14.926 ( 24.646 -0.000 -0.000) 24.646 16.782 ( -43.882 0.000 0.000) 43.882 16.782 ( -43.882 0.000 0.000) 43.882 18.149 ( -22.743 0.000 0.000) 22.743 19.055 ( -6.453 0.000 0.000) 6.453 19.133 ( -23.624 0.000 0.000) 23.624 19.133 ( -23.624 0.000 0.000) 23.624 19.768 ( -33.354 0.000 0.000) 33.354 21.260 ( -11.532 0.000 0.000) 11.532 21.427 ( -11.423 0.000 0.000) 11.423 21.631 ( 19.929 -0.000 -0.000) 19.929 21.631 ( 19.929 -0.000 -0.000) 19.929 22.099 ( -6.198 0.000 0.000) 6.198 22.381 ( 24.072 -0.000 -0.000) 24.072 24.692 ( 30.483 -0.000 -0.000) 30.483 24.692 ( 30.483 -0.000 -0.000) 30.483 25.634 ( 21.057 -0.000 -0.000) 21.057 26.209 ( 28.470 -0.000 -0.000) 28.470 27.351 ( 3.663 -0.000 -0.000) 3.663 27.395 ( -4.575 0.000 0.000) 4.575 27.395 ( -4.575 0.000 0.000) 4.575 27.839 ( -1.154 0.000 0.000) 1.154 27.839 ( -1.154 0.000 0.000) 1.154 27.842 ( 1.282 -0.000 -0.000) 1.282 29.524 ( -23.223 0.000 0.000) 23.223 29.524 ( -23.223 0.000 0.000) 23.223 30.269 ( -0.240 0.000 0.000) 0.240 30.643 ( -2.055 0.000 0.000) 2.055 30.948 ( -26.022 0.000 0.000) 26.022 31.175 ( -16.360 0.000 0.000) 16.360 31.175 ( -16.360 0.000 0.000) 16.360 32.029 ( 1.371 -0.000 -0.000) 1.371 32.196 ( -0.398 0.000 0.000) 0.398 33.233 ( 29.989 -0.000 -0.000) 29.989 33.233 ( 29.989 -0.000 -0.000) 29.989 34.782 ( -0.876 0.000 0.000) 0.876 ======================= Grid point 217 (28/35) ======================= q-point: (-0.33 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.055 ( 25.170 -4.493 -0.000) 25.567 3.085 ( 24.782 -8.037 -0.000) 26.053 4.134 ( -8.398 6.271 0.000) 10.481 4.215 ( -3.791 2.752 0.000) 4.684 4.335 ( 3.748 -3.038 -0.000) 4.824 4.384 ( 4.804 -4.494 -0.000) 6.578 4.652 ( -3.453 11.039 0.000) 11.566 4.787 ( -7.161 -1.371 0.000) 7.292 4.933 ( -0.125 -6.742 -0.000) 6.743 5.387 ( 5.984 3.535 -0.000) 6.950 5.400 ( 8.269 4.915 -0.000) 9.619 5.994 ( 5.696 1.016 -0.000) 5.786 6.043 ( 4.598 -5.514 -0.000) 7.180 6.761 ( -4.393 2.090 0.000) 4.865 6.816 ( 17.394 -8.376 -0.000) 19.306 7.461 ( 2.674 4.209 0.000) 4.986 7.596 ( -1.378 1.085 0.000) 1.754 7.633 ( -2.542 -3.888 -0.000) 4.645 8.850 ( 5.104 5.180 0.000) 7.272 9.585 ( 16.451 4.796 -0.000) 17.136 9.634 ( 17.867 -0.862 -0.000) 17.887 10.422 ( -19.092 -0.707 0.000) 19.105 11.159 ( -18.081 2.775 0.000) 18.292 12.048 ( 0.530 12.680 0.000) 12.691 12.136 ( -1.858 2.210 0.000) 2.887 12.558 ( 14.167 5.797 -0.000) 15.307 13.163 ( 4.030 -16.609 -0.000) 17.091 13.925 ( 0.824 2.847 0.000) 2.964 14.018 ( 1.073 -0.515 -0.000) 1.190 14.185 ( -1.476 -11.376 -0.000) 11.471 14.353 ( 2.377 -4.006 -0.000) 4.658 15.095 ( 27.683 6.452 -0.000) 28.425 15.266 ( 12.472 -4.022 -0.000) 13.105 15.367 ( 22.024 -11.635 -0.000) 24.909 16.140 ( -31.998 6.549 0.000) 32.661 16.170 ( -26.863 2.681 0.000) 26.996 17.788 ( -20.080 5.361 0.000) 20.783 18.347 ( -21.067 32.494 0.000) 38.726 18.758 ( -25.829 -1.860 0.000) 25.895 19.240 ( -18.720 -21.638 -0.000) 28.612 19.504 ( -28.493 -26.232 -0.000) 38.729 21.071 ( -9.749 2.708 0.000) 10.118 21.221 ( -18.217 -6.763 0.000) 19.431 21.664 ( 14.961 22.109 0.000) 26.695 21.908 ( 15.412 0.724 -0.000) 15.429 22.338 ( 8.929 -15.465 -0.000) 17.858 22.669 ( 21.247 6.407 -0.000) 22.192 24.994 ( 31.909 19.373 -0.000) 37.330 25.183 ( 28.800 -3.960 -0.000) 29.071 25.971 ( 15.703 -5.081 -0.000) 16.504 26.630 ( 25.383 -0.863 -0.000) 25.398 27.345 ( -3.054 -1.508 0.000) 3.406 27.364 ( -2.669 -3.530 -0.000) 4.425 27.397 ( 0.409 -1.641 -0.000) 1.691 27.791 ( -1.184 2.547 0.000) 2.809 27.810 ( -2.309 0.506 0.000) 2.363 27.862 ( 0.200 0.864 0.000) 0.887 29.191 ( -19.797 0.110 0.000) 19.797 29.204 ( -20.380 -1.461 0.000) 20.432 30.214 ( -5.440 3.910 0.000) 6.699 30.464 ( -0.011 15.338 0.000) 15.338 30.616 ( -27.884 -10.205 0.000) 29.692 30.937 ( -14.066 -3.150 0.000) 14.414 31.132 ( -17.204 -21.666 -0.000) 27.666 32.061 ( 1.920 0.775 -0.000) 2.070 32.197 ( -0.605 -1.477 -0.000) 1.596 33.538 ( 27.612 15.963 -0.000) 31.894 33.613 ( 27.330 6.874 -0.000) 28.181 34.811 ( -1.853 -6.045 -0.000) 6.323 ======================= Grid point 226 (29/35) ======================= q-point: (-0.44 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.370 ( 9.544 -0.960 -0.000) 9.592 3.455 ( 10.047 -4.460 -0.000) 10.992 4.011 ( 1.965 1.475 -0.000) 2.457 4.109 ( -6.005 -0.225 0.000) 6.010 4.347 ( -4.746 5.647 0.000) 7.377 4.491 ( 8.686 1.332 -0.000) 8.788 4.532 ( 3.672 2.018 -0.000) 4.189 4.709 ( -7.288 -2.235 0.000) 7.623 4.984 ( -2.269 -3.539 -0.000) 4.204 5.409 ( 5.109 5.767 0.000) 7.705 5.412 ( 5.752 4.822 -0.000) 7.506 6.054 ( 5.145 2.588 -0.000) 5.759 6.203 ( 2.331 -8.024 -0.000) 8.355 6.461 ( -14.781 1.280 0.000) 14.836 7.333 ( 11.587 -5.763 -0.000) 12.942 7.434 ( 4.174 5.558 0.000) 6.951 7.583 ( 3.100 3.083 0.000) 4.372 7.729 ( 5.444 -7.332 -0.000) 9.132 8.771 ( 9.383 17.796 0.000) 20.118 9.633 ( 2.379 4.987 0.000) 5.526 9.837 ( 11.055 3.699 -0.000) 11.657 10.345 ( -0.705 -6.417 -0.000) 6.455 10.864 ( -15.726 -0.041 0.000) 15.726 11.912 ( 9.153 14.288 0.000) 16.968 12.092 ( 1.857 3.582 0.000) 4.034 12.642 ( 15.657 12.680 -0.000) 20.148 13.468 ( -3.616 -18.934 -0.000) 19.277 13.909 ( -0.393 0.043 0.000) 0.395 14.038 ( 0.233 -0.598 -0.000) 0.642 14.201 ( -4.037 -2.397 0.000) 4.695 14.592 ( 1.302 -15.498 -0.000) 15.553 15.190 ( -15.778 -6.777 0.000) 17.172 15.250 ( -19.933 -8.966 0.000) 21.857 15.542 ( 5.662 9.922 0.000) 11.423 15.843 ( 12.785 12.411 0.000) 17.818 16.325 ( 24.880 -11.380 -0.000) 27.359 17.357 ( -14.525 19.622 0.000) 24.413 17.696 ( -13.815 9.652 0.000) 16.853 18.498 ( -22.141 -12.689 0.000) 25.520 19.225 ( -24.528 -22.970 -0.000) 33.604 19.556 ( -25.116 -28.940 -0.000) 38.319 20.926 ( -5.552 0.083 0.000) 5.553 21.113 ( -16.767 -13.397 0.000) 21.462 21.577 ( 18.800 22.134 0.000) 29.041 22.053 ( 11.101 6.274 -0.000) 12.751 22.594 ( 6.780 -1.679 -0.000) 6.985 22.831 ( 13.711 7.240 -0.000) 15.505 25.112 ( 31.186 27.364 -0.000) 41.489 25.565 ( 18.614 3.492 -0.000) 18.939 26.185 ( 7.981 0.692 -0.000) 8.011 26.910 ( 14.598 5.288 -0.000) 15.527 27.344 ( -2.429 -2.927 -0.000) 3.804 27.414 ( -1.860 -2.334 -0.000) 2.984 27.442 ( 3.015 -5.920 -0.000) 6.644 27.737 ( -1.323 1.762 0.000) 2.203 27.742 ( -4.079 2.139 0.000) 4.606 27.830 ( 1.115 3.094 0.000) 3.289 28.979 ( -13.895 -6.525 0.000) 15.351 28.995 ( -13.934 -5.844 0.000) 15.110 30.059 ( -4.039 3.406 0.000) 5.283 30.291 ( 3.878 10.563 0.000) 11.252 30.436 ( -26.193 -19.962 0.000) 32.932 30.868 ( -11.276 -10.529 -0.000) 15.428 31.195 ( -18.927 -21.583 -0.000) 28.706 32.059 ( 3.412 4.017 0.000) 5.271 32.216 ( -1.703 -2.758 -0.000) 3.241 33.626 ( 25.165 23.176 0.000) 34.211 33.823 ( 21.873 14.574 -0.000) 26.284 34.872 ( -3.368 -6.088 -0.000) 6.958 ======================= Grid point 227 (30/35) ======================= q-point: (-0.33 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.388 ( 14.002 -2.576 2.576) 14.468 3.391 ( 12.418 -2.579 2.579) 12.942 3.993 ( -9.085 -3.893 3.893) 10.623 4.148 ( 0.679 6.060 -6.060) 8.596 4.385 ( -0.670 -1.305 1.305) 1.963 4.475 ( 4.242 -2.470 2.470) 5.495 4.606 ( 1.634 4.812 -4.812) 6.999 4.649 ( -3.562 3.888 -3.888) 6.552 4.963 ( -1.251 -3.954 3.954) 5.730 5.444 ( 5.060 2.145 -2.145) 5.899 5.472 ( 5.919 5.065 -5.065) 9.291 6.078 ( 3.340 -1.376 1.376) 3.865 6.125 ( 3.611 -3.548 3.548) 6.182 6.480 ( -15.947 1.800 -1.800) 16.149 7.279 ( 17.868 -2.568 2.568) 18.234 7.511 ( 5.806 2.774 -2.774) 7.007 7.537 ( -2.759 1.731 -1.731) 3.688 7.706 ( 8.697 -6.255 6.255) 12.405 8.932 ( 10.112 3.905 -3.905) 11.522 9.618 ( 1.273 13.434 -13.434) 19.042 9.913 ( 15.056 -0.899 0.899) 15.109 10.281 ( -2.956 -6.812 6.812) 10.077 10.870 ( -17.661 2.572 -2.572) 18.031 12.055 ( 8.075 9.051 -9.051) 15.134 12.100 ( 4.796 6.056 -6.056) 9.816 12.740 ( 16.554 7.318 -7.318) 19.523 13.309 ( -0.272 -14.371 14.371) 20.326 13.903 ( -0.803 1.420 -1.420) 2.162 14.045 ( 1.186 -1.084 1.084) 1.938 14.169 ( -4.542 -2.235 2.235) 5.533 14.465 ( 1.501 -11.301 11.301) 16.053 15.099 ( -20.469 0.827 -0.827) 20.502 15.213 ( -29.249 -6.455 6.455) 30.640 15.666 ( 18.999 2.334 -2.334) 19.284 15.902 ( 11.748 8.606 -8.606) 16.916 16.247 ( 24.165 -9.481 9.481) 27.636 17.508 ( -13.843 2.850 -2.850) 14.418 17.953 ( -19.840 15.646 -15.646) 29.719 18.170 ( -25.957 8.059 -8.059) 28.349 19.209 ( -28.603 -20.917 20.917) 41.149 19.219 ( -21.081 -21.735 21.735) 37.273 20.944 ( -8.308 -1.249 1.249) 8.494 20.997 ( -14.310 -4.468 4.468) 15.642 21.689 ( 17.481 20.628 -20.628) 34.010 22.221 ( 12.724 -4.618 4.618) 14.302 22.504 ( 4.285 -6.370 6.370) 9.975 22.900 ( 18.415 8.347 -8.347) 21.873 25.350 ( 26.803 13.653 -13.653) 33.034 25.592 ( 28.083 0.325 -0.325) 28.087 26.161 ( 7.867 0.904 -0.904) 7.970 26.939 ( 18.975 5.317 -5.317) 20.410 27.334 ( -2.232 -2.599 2.599) 4.300 27.371 ( 0.952 -3.493 3.493) 5.031 27.400 ( -0.330 -1.877 1.877) 2.674 27.750 ( -2.634 1.382 -1.382) 3.279 27.763 ( -2.957 0.641 -0.641) 3.093 27.857 ( 1.495 3.087 -3.087) 4.614 28.924 ( -14.819 -2.563 2.563) 15.256 28.975 ( -16.733 -4.632 4.632) 17.970 30.116 ( -2.423 2.007 -2.007) 3.732 30.267 ( -27.938 -10.666 10.666) 31.750 30.479 ( 2.032 3.841 -3.841) 5.799 30.607 ( -19.025 1.284 -1.284) 19.112 31.082 ( -14.384 -17.463 17.463) 28.579 32.100 ( 2.799 0.459 -0.459) 2.873 32.185 ( -0.437 0.343 -0.343) 0.653 33.836 ( 24.095 12.263 -12.263) 29.687 33.905 ( 22.247 9.390 -9.390) 25.909 34.817 ( -2.840 -4.957 4.957) 7.563 ======================= Grid point 236 (31/35) ======================= q-point: (-0.44 0.56 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.479 ( 2.930 2.930 2.414) 4.795 3.530 ( 0.921 0.921 -0.923) 1.597 3.991 ( -8.716 -8.716 5.899) 13.665 4.090 ( 5.128 5.128 -3.677) 8.130 4.364 ( 2.920 2.920 4.108) 5.825 4.538 ( -6.153 -6.153 -1.664) 8.859 4.583 ( 4.824 4.824 -2.366) 7.221 4.592 ( 5.954 5.954 -7.415) 11.220 4.989 ( -1.866 -1.866 3.425) 4.323 5.464 ( 5.153 5.153 -2.629) 7.747 5.472 ( 4.590 4.590 -3.027) 7.162 6.121 ( 1.227 1.227 2.000) 2.647 6.225 ( -2.212 -2.212 1.636) 3.530 6.294 ( -5.177 -5.177 -0.277) 7.327 7.409 ( 1.694 1.694 1.081) 2.628 7.470 ( 1.469 1.469 -1.499) 2.562 7.544 ( 0.762 0.762 -4.445) 4.573 7.900 ( 2.526 2.526 6.133) 7.097 9.009 ( 16.694 16.694 3.873) 23.924 9.443 ( 0.614 0.614 -21.195) 21.213 10.039 ( 7.354 7.354 3.334) 10.921 10.409 ( -0.646 -0.646 6.962) 7.022 10.641 ( -8.525 -8.525 -3.907) 12.673 12.037 ( 12.633 12.633 -6.380) 18.971 12.096 ( 7.347 7.347 -8.566) 13.466 12.813 ( 14.592 14.592 -8.279) 22.234 13.454 ( -10.462 -10.462 11.219) 18.568 13.885 ( -0.677 -0.677 -1.028) 1.405 14.068 ( 0.219 0.219 3.122) 3.137 14.140 ( -2.690 -2.690 -1.201) 3.989 14.635 ( -8.961 -8.961 12.794) 18.008 14.905 ( -19.885 -19.885 4.077) 28.416 14.905 ( -18.343 -18.343 4.224) 26.282 15.794 ( 16.353 16.353 0.577) 23.133 15.972 ( 11.591 11.591 -11.809) 20.203 16.689 ( 8.902 8.902 8.257) 15.056 17.317 ( 2.947 2.947 6.182) 7.456 17.530 ( -0.607 -0.607 -1.796) 1.991 17.947 ( -16.293 -16.293 -25.187) 34.137 19.124 ( -23.030 -23.030 26.768) 42.158 19.263 ( -27.330 -27.330 13.531) 40.950 20.881 ( -4.189 -4.189 3.729) 7.000 20.932 ( -9.300 -9.300 2.054) 13.311 21.660 ( 20.042 20.042 -20.429) 34.939 22.348 ( 6.629 6.629 13.539) 16.468 22.594 ( -3.597 -3.597 -3.009) 5.910 22.975 ( 13.909 13.909 -8.894) 21.588 25.439 ( 21.862 21.862 -11.698) 33.057 25.854 ( 14.756 14.756 5.741) 21.643 26.180 ( 2.632 2.632 -11.434) 12.025 27.027 ( 9.846 9.846 -7.289) 15.716 27.341 ( -1.880 -1.880 3.545) 4.431 27.382 ( -2.839 -2.839 0.640) 4.066 27.488 ( 1.183 1.183 -0.129) 1.677 27.699 ( -0.732 -0.732 0.854) 1.342 27.723 ( -0.712 -0.712 -0.408) 1.087 27.836 ( 3.447 3.447 -3.719) 6.131 28.845 ( -9.388 -9.388 5.964) 14.555 28.868 ( -9.826 -9.826 5.535) 14.958 30.101 ( -3.311 -3.311 10.459) 11.460 30.144 ( -18.054 -18.054 9.511) 27.247 30.339 ( 0.534 0.534 -0.830) 1.121 30.542 ( -8.384 -8.384 -12.813) 17.458 31.112 ( -16.545 -16.545 16.980) 28.910 32.117 ( 3.017 3.017 0.798) 4.340 32.180 ( -0.755 -0.755 -2.211) 2.456 33.913 ( 20.261 20.261 -7.502) 29.619 34.005 ( 15.570 15.570 -12.720) 25.429 34.840 ( -4.531 -4.531 3.686) 7.393 ======================= Grid point 316 (32/35) ======================= q-point: (-0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.348 ( 16.908 -0.000 -0.000) 16.908 3.348 ( 16.908 -0.000 -0.000) 16.908 3.939 ( -14.594 0.000 0.000) 14.594 4.314 ( 1.363 -0.000 -0.000) 1.363 4.352 ( 0.898 -0.000 -0.000) 0.898 4.352 ( 0.898 -0.000 -0.000) 0.898 4.722 ( 0.235 -0.000 -0.000) 0.235 4.722 ( 0.235 -0.000 -0.000) 0.235 4.868 ( 0.360 -0.000 -0.000) 0.360 5.478 ( 5.654 -0.000 -0.000) 5.654 5.572 ( 5.432 -0.000 -0.000) 5.432 6.055 ( 3.185 -0.000 -0.000) 3.185 6.055 ( 3.185 -0.000 -0.000) 3.185 6.513 ( -17.080 0.000 0.000) 17.080 7.236 ( 25.159 -0.000 -0.000) 25.159 7.559 ( -2.789 0.000 0.000) 2.789 7.559 ( -2.789 0.000 0.000) 2.789 7.605 ( 13.829 -0.000 -0.000) 13.829 8.995 ( 10.045 -0.000 -0.000) 10.045 9.892 ( 16.144 -0.000 -0.000) 16.144 9.892 ( 16.144 -0.000 -0.000) 16.144 10.115 ( -18.115 0.000 0.000) 18.115 10.913 ( -17.913 0.000 0.000) 17.913 12.217 ( 9.098 -0.000 -0.000) 9.098 12.217 ( 9.098 -0.000 -0.000) 9.098 12.843 ( 17.616 -0.000 -0.000) 17.616 13.055 ( 0.207 -0.000 -0.000) 0.207 13.989 ( -3.878 0.000 0.000) 3.878 14.027 ( 0.550 -0.000 -0.000) 0.550 14.027 ( 0.550 -0.000 -0.000) 0.550 14.329 ( -1.240 0.000 0.000) 1.240 15.098 ( -30.096 0.000 0.000) 30.096 15.098 ( -30.096 0.000 0.000) 30.096 15.771 ( 37.928 -0.000 -0.000) 37.928 16.050 ( 12.204 -0.000 -0.000) 12.204 16.050 ( 12.204 -0.000 -0.000) 12.204 17.562 ( -15.145 0.000 0.000) 15.145 18.353 ( -27.499 0.000 0.000) 27.499 18.353 ( -27.499 0.000 0.000) 27.499 18.728 ( -16.450 0.000 0.000) 16.450 18.810 ( -29.551 0.000 0.000) 29.551 20.928 ( -13.326 0.000 0.000) 13.326 20.930 ( -9.683 0.000 0.000) 9.683 22.149 ( 14.191 -0.000 -0.000) 14.191 22.149 ( 14.191 -0.000 -0.000) 14.191 22.264 ( 8.728 -0.000 -0.000) 8.728 23.024 ( 18.094 -0.000 -0.000) 18.094 25.597 ( 28.532 -0.000 -0.000) 28.532 25.597 ( 28.532 -0.000 -0.000) 28.532 26.133 ( 11.576 -0.000 -0.000) 11.576 27.026 ( 25.850 -0.000 -0.000) 25.850 27.291 ( -2.195 0.000 0.000) 2.195 27.291 ( -2.195 0.000 0.000) 2.195 27.377 ( -1.478 0.000 0.000) 1.478 27.774 ( -3.017 0.000 0.000) 3.017 27.774 ( -3.017 0.000 0.000) 3.017 27.906 ( 3.623 -0.000 -0.000) 3.623 28.906 ( -17.371 0.000 0.000) 17.371 28.906 ( -17.371 0.000 0.000) 17.371 30.090 ( -31.026 0.000 0.000) 31.026 30.194 ( -3.940 0.000 0.000) 3.940 30.628 ( -19.139 0.000 0.000) 19.139 30.628 ( -19.139 0.000 0.000) 19.139 30.680 ( 4.455 -0.000 -0.000) 4.455 32.109 ( 3.390 -0.000 -0.000) 3.390 32.189 ( 0.148 -0.000 -0.000) 0.148 34.046 ( 23.243 -0.000 -0.000) 23.243 34.046 ( 23.243 -0.000 -0.000) 23.243 34.718 ( -3.283 0.000 0.000) 3.283 ======================= Grid point 325 (33/35) ======================= q-point: (-0.44 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.503 ( 5.805 2.485 -0.000) 6.315 3.536 ( 6.006 -1.093 -0.000) 6.104 3.813 ( -8.865 -7.255 0.000) 11.455 4.225 ( 2.370 7.248 0.000) 7.626 4.342 ( -1.439 0.307 0.000) 1.471 4.443 ( -3.144 -7.339 -0.000) 7.985 4.702 ( 6.530 7.228 0.000) 9.741 4.743 ( 5.504 4.399 -0.000) 7.046 4.918 ( 0.178 -3.295 -0.000) 3.300 5.544 ( 5.618 2.484 -0.000) 6.143 5.581 ( 3.418 5.524 0.000) 6.496 6.106 ( 1.731 -1.010 -0.000) 2.004 6.133 ( 1.872 -4.984 -0.000) 5.324 6.288 ( -11.162 1.236 0.000) 11.230 7.413 ( 4.222 0.692 -0.000) 4.278 7.506 ( -1.434 1.494 0.000) 2.071 7.544 ( -3.021 -2.952 -0.000) 4.224 7.883 ( 14.842 0.433 -0.000) 14.848 9.168 ( 18.699 6.805 -0.000) 19.899 9.724 ( -6.531 12.115 0.000) 13.763 10.069 ( 10.498 3.943 -0.000) 11.214 10.251 ( 6.271 -12.312 -0.000) 13.817 10.635 ( -16.609 1.382 0.000) 16.666 12.310 ( 16.515 13.031 -0.000) 21.037 12.320 ( 14.514 11.513 -0.000) 18.526 13.057 ( 17.820 8.491 -0.000) 19.739 13.172 ( -2.631 -13.418 -0.000) 13.673 13.896 ( -2.614 0.815 0.000) 2.739 14.030 ( -0.690 -0.464 0.000) 0.831 14.096 ( -2.562 -5.149 -0.000) 5.752 14.352 ( -5.186 -11.207 -0.000) 12.349 14.633 ( -33.507 -10.181 0.000) 35.019 14.639 ( -34.888 -10.224 0.000) 36.355 16.069 ( 25.172 17.885 -0.000) 30.879 16.269 ( 20.764 9.495 -0.000) 22.832 16.542 ( 26.624 -11.992 -0.000) 29.200 17.361 ( -7.125 4.053 0.000) 8.197 17.698 ( -19.248 20.635 0.000) 28.218 18.005 ( -23.359 -8.502 0.000) 24.858 18.556 ( -23.395 -16.581 0.000) 28.675 18.728 ( -25.541 -28.092 -0.000) 37.967 20.808 ( -6.531 -3.092 0.000) 7.226 20.821 ( -7.112 -2.863 0.000) 7.667 22.125 ( 14.049 16.775 0.000) 21.881 22.297 ( 9.593 4.446 -0.000) 10.573 22.526 ( 2.231 -8.914 -0.000) 9.189 23.199 ( 13.240 7.481 -0.000) 15.207 25.852 ( 23.527 16.114 -0.000) 28.516 25.938 ( 19.920 6.104 -0.000) 20.834 26.281 ( 5.395 -0.807 -0.000) 5.455 27.199 ( 6.515 6.398 0.000) 9.131 27.281 ( -1.274 -1.556 -0.000) 2.011 27.338 ( -2.783 -2.579 -0.000) 3.795 27.459 ( 12.063 -3.906 -0.000) 12.680 27.712 ( -3.576 1.958 0.000) 4.077 27.725 ( -2.335 0.168 0.000) 2.341 27.946 ( 7.016 5.554 -0.000) 8.948 28.705 ( -11.622 -3.423 0.000) 12.116 28.720 ( -11.481 -4.752 0.000) 12.425 29.749 ( -28.799 -16.004 0.000) 32.947 30.078 ( -2.816 4.682 0.000) 5.463 30.364 ( -9.941 -0.161 0.000) 9.942 30.479 ( -15.440 -12.815 0.000) 20.066 30.795 ( -1.082 -5.518 -0.000) 5.623 32.148 ( 2.953 1.451 -0.000) 3.290 32.191 ( 0.198 0.137 -0.000) 0.240 34.229 ( 17.684 13.875 -0.000) 22.478 34.284 ( 16.532 8.246 -0.000) 18.474 34.724 ( -3.707 -5.882 -0.000) 6.952 ======================= Grid point 335 (34/35) ======================= q-point: (-0.44 -0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.558 ( 1.023 1.023 -2.516) 2.902 3.558 ( 2.018 2.018 -0.525) 2.902 3.757 ( -6.502 -6.502 6.502) 11.262 4.225 ( 3.940 3.940 -3.940) 6.824 4.382 ( -3.688 -3.688 -0.337) 5.226 4.382 ( -1.004 -1.004 5.029) 5.226 4.766 ( 4.987 4.987 -6.436) 9.548 4.766 ( 5.953 5.953 -4.504) 9.548 4.940 ( -1.543 -1.543 1.543) 2.673 5.594 ( 2.860 2.860 -3.687) 5.473 5.594 ( 3.411 3.411 -2.584) 5.473 6.131 ( -0.263 -0.263 0.263) 0.456 6.170 ( -3.186 -3.186 -0.096) 4.507 6.170 ( -0.998 -0.998 4.281) 4.507 7.464 ( -0.625 -0.625 -2.420) 2.577 7.464 ( 1.405 1.405 1.640) 2.577 7.522 ( -1.657 -1.657 1.657) 2.870 8.002 ( 3.100 3.100 -3.100) 5.369 9.479 ( 1.785 1.785 -20.121) 20.279 9.479 ( 14.009 14.009 4.327) 20.279 10.202 ( 2.844 2.844 -2.844) 4.925 10.393 ( -8.043 -8.043 -3.979) 12.051 10.393 ( -0.028 -0.028 12.051) 12.051 12.446 ( 14.331 14.331 -14.919) 25.166 12.446 ( 14.723 14.723 -14.135) 25.166 13.189 ( -7.396 -7.396 7.396) 12.811 13.211 ( 11.443 11.443 -11.443) 19.820 13.861 ( -0.992 -0.992 0.992) 1.717 14.053 ( -4.132 -4.132 1.357) 5.999 14.053 ( -2.282 -2.282 5.058) 5.999 14.322 ( -16.912 -16.912 15.756) 28.641 14.322 ( -16.142 -16.142 17.298) 28.641 14.343 ( -10.171 -10.171 10.171) 17.617 16.342 ( 12.989 12.989 -21.094) 27.971 16.342 ( 18.393 18.393 -10.287) 27.971 16.892 ( 2.088 2.088 -2.088) 3.616 17.326 ( -0.810 -0.810 0.810) 1.403 17.576 ( -6.449 -6.449 -5.272) 10.534 17.576 ( 1.365 1.365 10.356) 10.534 18.491 ( -22.391 -22.391 16.606) 35.755 18.491 ( -18.534 -18.534 24.319) 35.755 20.764 ( -3.113 -3.113 2.779) 5.207 20.764 ( -2.890 -2.890 3.225) 5.207 22.169 ( 13.616 13.616 -13.616) 23.584 22.488 ( -2.810 -2.810 -4.647) 6.114 22.488 ( 2.161 2.161 5.295) 6.114 23.297 ( 7.261 7.261 -7.261) 12.577 25.981 ( 14.735 14.735 -14.735) 25.522 26.235 ( 1.232 1.232 -12.443) 12.565 26.235 ( 8.706 8.706 2.505) 12.565 27.217 ( 2.882 2.882 -2.882) 4.992 27.299 ( -2.370 -2.370 0.416) 3.377 27.299 ( -1.067 -1.067 3.021) 3.377 27.588 ( 3.711 3.711 -3.711) 6.428 27.688 ( -1.048 -1.048 -0.429) 1.543 27.688 ( -0.063 -0.063 1.541) 1.543 28.018 ( 9.113 9.113 -9.113) 15.783 28.624 ( -5.814 -5.814 4.837) 9.540 28.624 ( -5.163 -5.163 6.140) 9.540 29.510 ( -19.118 -19.118 19.118) 33.114 30.138 ( -6.203 -6.203 -4.477) 9.849 30.138 ( 0.917 0.917 9.763) 9.849 30.393 ( -9.449 -9.449 9.449) 16.366 30.817 ( -1.280 -1.280 1.280) 2.217 32.182 ( 0.526 0.526 -1.762) 1.913 32.182 ( 1.350 1.350 -0.114) 1.913 34.378 ( 9.261 9.261 -11.413) 17.372 34.378 ( 10.696 10.696 -8.543) 17.372 34.707 ( -4.079 -4.079 4.079) 7.065 ======================= Grid point 424 (35/35) ======================= q-point: (-0.44 0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.589 ( 1.881 -0.000 -0.000) 1.881 3.589 ( 1.881 -0.000 -0.000) 1.881 3.639 ( -5.218 0.000 0.000) 5.218 4.324 ( -0.179 0.000 0.000) 0.179 4.327 ( -0.676 0.000 0.000) 0.676 4.327 ( -0.676 0.000 0.000) 0.676 4.866 ( 4.924 -0.000 -0.000) 4.924 4.866 ( 4.924 -0.000 -0.000) 4.924 4.894 ( 1.242 -0.000 -0.000) 1.242 5.631 ( 3.404 -0.000 -0.000) 3.404 5.651 ( 0.868 -0.000 -0.000) 0.868 6.117 ( 0.981 -0.000 -0.000) 0.981 6.117 ( 0.981 -0.000 -0.000) 0.981 6.168 ( -5.924 0.000 0.000) 5.924 7.460 ( 1.424 -0.000 -0.000) 1.424 7.484 ( -1.740 0.000 0.000) 1.740 7.484 ( -1.740 0.000 0.000) 1.740 8.050 ( 5.936 -0.000 -0.000) 5.936 9.512 ( 19.888 -0.000 -0.000) 19.888 9.742 ( -6.518 0.000 0.000) 6.518 10.226 ( 5.746 -0.000 -0.000) 5.746 10.226 ( 5.746 -0.000 -0.000) 5.746 10.407 ( -14.965 0.000 0.000) 14.965 12.756 ( 24.402 -0.000 -0.000) 24.402 12.756 ( 24.402 -0.000 -0.000) 24.402 13.027 ( -1.014 0.000 0.000) 1.014 13.400 ( 18.253 -0.000 -0.000) 18.253 13.833 ( -6.354 0.000 0.000) 6.354 13.892 ( -24.453 0.000 0.000) 24.453 13.892 ( -24.453 0.000 0.000) 24.453 14.129 ( -10.512 0.000 0.000) 10.512 14.129 ( -10.512 0.000 0.000) 10.512 14.164 ( -8.463 0.000 0.000) 8.463 16.695 ( 23.130 -0.000 -0.000) 23.130 16.695 ( 23.130 -0.000 -0.000) 23.130 16.740 ( 23.766 -0.000 -0.000) 23.766 17.316 ( -1.938 0.000 0.000) 1.938 17.560 ( -24.485 0.000 0.000) 24.485 17.560 ( -24.485 0.000 0.000) 24.485 18.116 ( -14.609 0.000 0.000) 14.609 18.156 ( -17.713 0.000 0.000) 17.713 20.716 ( -2.480 0.000 0.000) 2.480 20.726 ( -3.629 0.000 0.000) 3.629 22.443 ( 5.174 -0.000 -0.000) 5.174 22.443 ( 5.174 -0.000 -0.000) 5.174 22.456 ( 3.495 -0.000 -0.000) 3.495 23.404 ( 6.774 -0.000 -0.000) 6.774 26.252 ( 12.872 -0.000 -0.000) 12.872 26.252 ( 12.872 -0.000 -0.000) 12.872 26.331 ( 2.641 -0.000 -0.000) 2.641 27.260 ( -0.259 0.000 0.000) 0.259 27.260 ( -0.259 0.000 0.000) 0.259 27.276 ( -2.145 0.000 0.000) 2.145 27.621 ( 7.990 -0.000 -0.000) 7.990 27.689 ( -1.918 0.000 0.000) 1.918 27.689 ( -1.918 0.000 0.000) 1.918 28.226 ( 21.381 -0.000 -0.000) 21.381 28.547 ( -6.172 0.000 0.000) 6.172 28.547 ( -6.172 0.000 0.000) 6.172 29.152 ( -30.550 0.000 0.000) 30.550 30.093 ( -2.093 0.000 0.000) 2.093 30.155 ( -10.049 0.000 0.000) 10.049 30.155 ( -10.049 0.000 0.000) 10.049 30.832 ( 3.875 -0.000 -0.000) 3.875 32.192 ( 1.681 -0.000 -0.000) 1.681 32.201 ( 0.434 -0.000 -0.000) 0.434 34.538 ( 8.837 -0.000 -0.000) 8.837 34.538 ( 8.837 -0.000 -0.000) 8.837 34.622 ( -2.263 0.000 0.000) 2.263 =================== 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 3/50301 10.0 32.500 32.500 32.500 0.000 -0.000 -0.000 3/50301 20.0 373.131 373.131 373.131 0.000 -0.000 -0.000 3/50301 30.0 514.251 514.251 514.251 0.000 -0.000 -0.000 3/50301 40.0 379.951 379.951 379.951 -0.000 -0.000 -0.000 3/50301 50.0 258.796 258.796 258.796 -0.000 -0.000 -0.000 3/50301 60.0 185.410 185.410 185.410 -0.000 -0.000 -0.000 3/50301 70.0 140.693 140.693 140.693 -0.000 -0.000 -0.000 3/50301 80.0 111.821 111.821 111.821 -0.000 -0.000 -0.000 3/50301 90.0 92.085 92.085 92.085 -0.000 -0.000 -0.000 3/50301 100.0 77.932 77.932 77.932 -0.000 -0.000 -0.000 3/50301 110.0 67.376 67.376 67.376 -0.000 -0.000 -0.000 3/50301 120.0 59.249 59.249 59.249 -0.000 -0.000 -0.000 3/50301 130.0 52.826 52.826 52.826 -0.000 -0.000 -0.000 3/50301 140.0 47.635 47.635 47.635 -0.000 -0.000 -0.000 3/50301 150.0 43.360 43.360 43.360 -0.000 -0.000 -0.000 3/50301 160.0 39.783 39.783 39.783 -0.000 -0.000 -0.000 3/50301 170.0 36.747 36.747 36.747 -0.000 -0.000 -0.000 3/50301 180.0 34.139 34.139 34.139 -0.000 -0.000 -0.000 3/50301 190.0 31.875 31.875 31.875 -0.000 -0.000 -0.000 3/50301 200.0 29.891 29.891 29.891 -0.000 -0.000 -0.000 3/50301 210.0 28.138 28.138 28.138 -0.000 -0.000 -0.000 3/50301 220.0 26.578 26.578 26.578 -0.000 -0.000 -0.000 3/50301 230.0 25.181 25.181 25.181 -0.000 -0.000 -0.000 3/50301 240.0 23.922 23.922 23.922 -0.000 -0.000 -0.000 3/50301 250.0 22.783 22.783 22.783 -0.000 -0.000 -0.000 3/50301 260.0 21.747 21.747 21.747 -0.000 -0.000 -0.000 3/50301 270.0 20.801 20.801 20.801 -0.000 -0.000 -0.000 3/50301 280.0 19.934 19.934 19.934 -0.000 -0.000 -0.000 3/50301 290.0 19.137 19.137 19.137 -0.000 -0.000 -0.000 3/50301 300.0 18.401 18.401 18.401 -0.000 -0.000 -0.000 3/50301 310.0 17.720 17.720 17.720 -0.000 -0.000 -0.000 3/50301 320.0 17.088 17.088 17.088 -0.000 -0.000 -0.000 3/50301 330.0 16.500 16.500 16.500 -0.000 -0.000 -0.000 3/50301 340.0 15.952 15.952 15.952 -0.000 -0.000 -0.000 3/50301 350.0 15.440 15.440 15.440 -0.000 -0.000 -0.000 3/50301 360.0 14.960 14.960 14.960 -0.000 -0.000 -0.000 3/50301 370.0 14.509 14.509 14.509 -0.000 -0.000 -0.000 3/50301 380.0 14.086 14.086 14.086 -0.000 -0.000 -0.000 3/50301 390.0 13.687 13.687 13.687 -0.000 -0.000 -0.000 3/50301 400.0 13.311 13.311 13.311 -0.000 -0.000 -0.000 3/50301 410.0 12.955 12.955 12.955 -0.000 -0.000 -0.000 3/50301 420.0 12.618 12.618 12.618 -0.000 -0.000 -0.000 3/50301 430.0 12.299 12.299 12.299 -0.000 -0.000 -0.000 3/50301 440.0 11.997 11.997 11.997 -0.000 -0.000 -0.000 3/50301 450.0 11.709 11.709 11.709 -0.000 -0.000 -0.000 3/50301 460.0 11.435 11.435 11.435 -0.000 -0.000 -0.000 3/50301 470.0 11.174 11.174 11.174 -0.000 -0.000 -0.000 3/50301 480.0 10.925 10.925 10.925 -0.000 -0.000 -0.000 3/50301 490.0 10.687 10.687 10.687 -0.000 -0.000 -0.000 3/50301 500.0 10.459 10.459 10.459 -0.000 -0.000 -0.000 3/50301 510.0 10.242 10.242 10.242 -0.000 -0.000 -0.000 3/50301 520.0 10.033 10.033 10.033 -0.000 -0.000 -0.000 3/50301 530.0 9.834 9.834 9.834 -0.000 -0.000 -0.000 3/50301 540.0 9.642 9.642 9.642 -0.000 -0.000 -0.000 3/50301 550.0 9.458 9.458 9.458 -0.000 -0.000 -0.000 3/50301 560.0 9.281 9.281 9.281 -0.000 -0.000 -0.000 3/50301 570.0 9.110 9.110 9.110 -0.000 -0.000 -0.000 3/50301 580.0 8.946 8.946 8.946 -0.000 -0.000 -0.000 3/50301 590.0 8.788 8.788 8.788 -0.000 -0.000 -0.000 3/50301 600.0 8.636 8.636 8.636 -0.000 -0.000 -0.000 3/50301 610.0 8.489 8.489 8.489 -0.000 -0.000 -0.000 3/50301 620.0 8.347 8.347 8.347 -0.000 -0.000 -0.000 3/50301 630.0 8.210 8.210 8.210 -0.000 -0.000 -0.000 3/50301 640.0 8.077 8.077 8.077 -0.000 -0.000 -0.000 3/50301 650.0 7.949 7.949 7.949 -0.000 -0.000 -0.000 3/50301 660.0 7.825 7.825 7.825 -0.000 -0.000 -0.000 3/50301 670.0 7.705 7.705 7.705 -0.000 -0.000 -0.000 3/50301 680.0 7.588 7.588 7.588 -0.000 -0.000 -0.000 3/50301 690.0 7.475 7.475 7.475 -0.000 -0.000 -0.000 3/50301 700.0 7.366 7.366 7.366 -0.000 -0.000 -0.000 3/50301 710.0 7.260 7.260 7.260 -0.000 -0.000 -0.000 3/50301 720.0 7.157 7.157 7.157 -0.000 -0.000 -0.000 3/50301 730.0 7.056 7.056 7.056 -0.000 -0.000 -0.000 3/50301 740.0 6.959 6.959 6.959 -0.000 -0.000 -0.000 3/50301 750.0 6.865 6.865 6.865 -0.000 -0.000 -0.000 3/50301 760.0 6.773 6.773 6.773 -0.000 -0.000 -0.000 3/50301 770.0 6.683 6.683 6.683 -0.000 -0.000 -0.000 3/50301 780.0 6.596 6.596 6.596 -0.000 -0.000 -0.000 3/50301 790.0 6.511 6.511 6.511 -0.000 -0.000 -0.000 3/50301 800.0 6.428 6.428 6.428 -0.000 -0.000 -0.000 3/50301 810.0 6.348 6.348 6.348 -0.000 -0.000 -0.000 3/50301 820.0 6.269 6.269 6.269 -0.000 -0.000 -0.000 3/50301 830.0 6.193 6.193 6.193 -0.000 -0.000 -0.000 3/50301 840.0 6.118 6.118 6.118 -0.000 -0.000 -0.000 3/50301 850.0 6.046 6.046 6.046 -0.000 -0.000 -0.000 3/50301 860.0 5.974 5.974 5.974 -0.000 -0.000 -0.000 3/50301 870.0 5.905 5.905 5.905 -0.000 -0.000 -0.000 3/50301 880.0 5.837 5.837 5.837 -0.000 -0.000 -0.000 3/50301 890.0 5.771 5.771 5.771 -0.000 -0.000 -0.000 3/50301 900.0 5.706 5.706 5.706 -0.000 -0.000 -0.000 3/50301 910.0 5.643 5.643 5.643 -0.000 -0.000 -0.000 3/50301 920.0 5.581 5.581 5.581 -0.000 -0.000 -0.000 3/50301 930.0 5.521 5.521 5.521 -0.000 -0.000 -0.000 3/50301 940.0 5.462 5.462 5.462 -0.000 -0.000 -0.000 3/50301 950.0 5.404 5.404 5.404 -0.000 -0.000 -0.000 3/50301 960.0 5.347 5.347 5.347 -0.000 -0.000 -0.000 3/50301 970.0 5.292 5.292 5.292 -0.000 -0.000 -0.000 3/50301 980.0 5.238 5.238 5.238 -0.000 -0.000 -0.000 3/50301 990.0 5.185 5.185 5.185 -0.000 -0.000 -0.000 3/50301 1000.0 5.133 5.133 5.133 -0.000 -0.000 -0.000 3/50301 Thermal conductivity related properties were written into "kappa-m999.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 20:29:03]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|