----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 12:13:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ia-3 (206) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.252175294999999 4.252175294999999 4.252175294999999 b 4.252175294999999 -4.252175294999999 4.252175294999999 c 4.252175294999999 4.252175294999999 -4.252175294999999 Atomic positions (fractional): *1 Si 0.71702040670471 0.50000000000000 0.00000000000000 28.085 2 Si 0.00000000000000 0.28297959329529 0.50000000000000 28.085 3 Si 0.28297959329529 0.50000000000000 0.00000000000000 28.085 4 Si 0.00000000000000 0.71702040670471 0.50000000000000 28.085 5 Si 0.78297959329529 0.78297959329529 0.78297959329529 28.085 6 Si 0.50000000000000 0.00000000000000 0.28297959329529 28.085 7 Si 0.21702040670471 0.21702040670471 0.21702040670471 28.085 8 Si 0.50000000000000 0.00000000000000 0.71702040670471 28.085 *9 O 0.92931555720293 0.67931555720293 0.25000000000000 15.999 10 O 0.82068444279707 0.75000000000000 0.57068444279707 15.999 11 O 0.57068444279707 0.82068444279707 0.75000000000000 15.999 12 O 0.32068444279707 0.75000000000000 0.07068444279707 15.999 13 O 0.75000000000000 0.07068444279707 0.32068444279707 15.999 *14 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 15 O 0.67931555720293 0.25000000000000 0.92931555720293 15.999 16 O 0.25000000000000 0.42931555720293 0.17931555720293 15.999 17 O 0.07068444279707 0.32068444279707 0.75000000000000 15.999 18 O 0.42931555720293 0.17931555720293 0.25000000000000 15.999 19 O 0.25000000000000 0.92931555720293 0.67931555720293 15.999 20 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 21 O 0.17931555720293 0.25000000000000 0.42931555720293 15.999 22 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 23 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 24 O 0.75000000000000 0.57068444279707 0.82068444279707 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.504350589999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.504350589999998 0.000000000000000 c 0.000000000000000 0.000000000000000 8.504350589999998 Atomic positions (fractional): *1 Si 0.89148979664765 0.10851020335235 0.60851020335235 28.085 > 1 2 Si 0.39148979664765 0.10851020335235 0.89148979664765 28.085 > 2 3 Si 0.10851020335235 0.89148979664765 0.39148979664765 28.085 > 3 4 Si 0.10851020335235 0.39148979664765 0.60851020335235 28.085 > 4 5 Si 0.39148979664765 0.39148979664765 0.39148979664765 28.085 > 5 6 Si 0.39148979664765 0.89148979664765 0.60851020335235 28.085 > 6 7 Si 0.10851020335235 0.10851020335235 0.10851020335235 28.085 > 7 8 Si 0.10851020335235 0.60851020335235 0.89148979664765 28.085 > 8 9 Si 0.39148979664765 0.60851020335235 0.10851020335235 28.085 > 1 10 Si 0.89148979664765 0.60851020335235 0.39148979664765 28.085 > 2 11 Si 0.60851020335235 0.39148979664765 0.89148979664765 28.085 > 3 12 Si 0.60851020335235 0.89148979664765 0.10851020335235 28.085 > 4 13 Si 0.89148979664765 0.89148979664765 0.89148979664765 28.085 > 5 14 Si 0.89148979664765 0.39148979664765 0.10851020335235 28.085 > 6 15 Si 0.60851020335235 0.60851020335235 0.60851020335235 28.085 > 7 16 Si 0.60851020335235 0.10851020335235 0.39148979664765 28.085 > 8 *17 O 0.00000000000000 0.25000000000000 0.67931555720293 15.999 > 9 18 O 0.25000000000000 0.32068444279707 0.50000000000000 15.999 > 10 19 O 0.00000000000000 0.75000000000000 0.82068444279707 15.999 > 11 20 O 0.25000000000000 0.82068444279707 0.50000000000000 15.999 > 12 21 O 0.32068444279707 0.00000000000000 0.75000000000000 15.999 > 13 *22 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 14 23 O 0.25000000000000 0.67931555720293 0.00000000000000 15.999 > 15 24 O 0.17931555720293 0.00000000000000 0.25000000000000 15.999 > 16 25 O 0.50000000000000 0.25000000000000 0.82068444279707 15.999 > 17 26 O 0.50000000000000 0.75000000000000 0.67931555720293 15.999 > 18 27 O 0.17931555720293 0.50000000000000 0.75000000000000 15.999 > 19 28 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 20 29 O 0.25000000000000 0.17931555720293 0.00000000000000 15.999 > 21 30 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 22 31 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 23 32 O 0.32068444279707 0.50000000000000 0.25000000000000 15.999 > 24 33 O 0.50000000000000 0.75000000000000 0.17931555720293 15.999 > 9 34 O 0.75000000000000 0.82068444279707 0.00000000000000 15.999 > 10 35 O 0.50000000000000 0.25000000000000 0.32068444279707 15.999 > 11 36 O 0.75000000000000 0.32068444279707 0.00000000000000 15.999 > 12 37 O 0.82068444279707 0.50000000000000 0.25000000000000 15.999 > 13 38 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 14 39 O 0.75000000000000 0.17931555720293 0.50000000000000 15.999 > 15 40 O 0.67931555720293 0.50000000000000 0.75000000000000 15.999 > 16 41 O 0.00000000000000 0.75000000000000 0.32068444279707 15.999 > 17 42 O 0.00000000000000 0.25000000000000 0.17931555720293 15.999 > 18 43 O 0.67931555720293 0.00000000000000 0.25000000000000 15.999 > 19 44 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 20 45 O 0.75000000000000 0.67931555720293 0.50000000000000 15.999 > 21 46 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 22 47 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 23 48 O 0.82068444279707 0.00000000000000 0.75000000000000 15.999 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.504350589999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.504350589999998 0.000000000000000 c 0.000000000000000 0.000000000000000 8.504350589999998 Atomic positions (fractional): *1 Si 0.89148979664765 0.10851020335235 0.60851020335235 28.085 > 1 2 Si 0.39148979664765 0.10851020335235 0.89148979664765 28.085 > 2 3 Si 0.10851020335235 0.89148979664765 0.39148979664765 28.085 > 3 4 Si 0.10851020335235 0.39148979664765 0.60851020335235 28.085 > 4 5 Si 0.39148979664765 0.39148979664765 0.39148979664765 28.085 > 5 6 Si 0.39148979664765 0.89148979664765 0.60851020335235 28.085 > 6 7 Si 0.10851020335235 0.10851020335235 0.10851020335235 28.085 > 7 8 Si 0.10851020335235 0.60851020335235 0.89148979664765 28.085 > 8 9 Si 0.39148979664765 0.60851020335235 0.10851020335235 28.085 > 1 10 Si 0.89148979664765 0.60851020335235 0.39148979664765 28.085 > 2 11 Si 0.60851020335235 0.39148979664765 0.89148979664765 28.085 > 3 12 Si 0.60851020335235 0.89148979664765 0.10851020335235 28.085 > 4 13 Si 0.89148979664765 0.89148979664765 0.89148979664765 28.085 > 5 14 Si 0.89148979664765 0.39148979664765 0.10851020335235 28.085 > 6 15 Si 0.60851020335235 0.60851020335235 0.60851020335235 28.085 > 7 16 Si 0.60851020335235 0.10851020335235 0.39148979664765 28.085 > 8 *17 O 0.00000000000000 0.25000000000000 0.67931555720293 15.999 > 9 18 O 0.25000000000000 0.32068444279707 0.50000000000000 15.999 > 10 19 O 0.00000000000000 0.75000000000000 0.82068444279707 15.999 > 11 20 O 0.25000000000000 0.82068444279707 0.50000000000000 15.999 > 12 21 O 0.32068444279707 0.00000000000000 0.75000000000000 15.999 > 13 *22 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 14 23 O 0.25000000000000 0.67931555720293 0.00000000000000 15.999 > 15 24 O 0.17931555720293 0.00000000000000 0.25000000000000 15.999 > 16 25 O 0.50000000000000 0.25000000000000 0.82068444279707 15.999 > 17 26 O 0.50000000000000 0.75000000000000 0.67931555720293 15.999 > 18 27 O 0.17931555720293 0.50000000000000 0.75000000000000 15.999 > 19 28 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 20 29 O 0.25000000000000 0.17931555720293 0.00000000000000 15.999 > 21 30 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 22 31 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 23 32 O 0.32068444279707 0.50000000000000 0.25000000000000 15.999 > 24 33 O 0.50000000000000 0.75000000000000 0.17931555720293 15.999 > 9 34 O 0.75000000000000 0.82068444279707 0.00000000000000 15.999 > 10 35 O 0.50000000000000 0.25000000000000 0.32068444279707 15.999 > 11 36 O 0.75000000000000 0.32068444279707 0.00000000000000 15.999 > 12 37 O 0.82068444279707 0.50000000000000 0.25000000000000 15.999 > 13 38 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 14 39 O 0.75000000000000 0.17931555720293 0.50000000000000 15.999 > 15 40 O 0.67931555720293 0.50000000000000 0.75000000000000 15.999 > 16 41 O 0.00000000000000 0.75000000000000 0.32068444279707 15.999 > 17 42 O 0.00000000000000 0.25000000000000 0.17931555720293 15.999 > 18 43 O 0.67931555720293 0.00000000000000 0.25000000000000 15.999 > 19 44 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 20 45 O 0.75000000000000 0.67931555720293 0.50000000000000 15.999 > 21 46 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 22 47 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 23 48 O 0.82068444279707 0.00000000000000 0.75000000000000 15.999 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.4953365 0.0000000 0.0000000 0.0000000 2.4953365 0.0000000 0.0000000 0.0000000 2.4953365 -------------------------- Born effective charges -------------------------- 1 Si 3.3289877 -0.1844411 0.2588604 0.2588604 3.3289877 0.1844411 -0.1844411 -0.2588604 3.3289877 2 Si 3.3289877 -0.1844411 -0.2588604 0.2588604 3.3289877 -0.1844411 0.1844411 0.2588604 3.3289877 3 Si 3.3289877 -0.1844411 0.2588604 0.2588604 3.3289877 0.1844411 -0.1844411 -0.2588604 3.3289877 4 Si 3.3289877 -0.1844411 -0.2588604 0.2588604 3.3289877 -0.1844411 0.1844411 0.2588604 3.3289877 5 Si 3.3289877 0.1844411 -0.2588604 -0.2588604 3.3289877 0.1844411 0.1844411 -0.2588604 3.3289877 6 Si 3.3289877 0.1844411 0.2588604 -0.2588604 3.3289877 -0.1844411 -0.1844411 0.2588604 3.3289877 7 Si 3.3289877 0.1844411 -0.2588604 -0.2588604 3.3289877 0.1844411 0.1844411 -0.2588604 3.3289877 8 Si 3.3289877 0.1844411 0.2588604 -0.2588604 3.3289877 -0.1844411 -0.1844411 0.2588604 3.3289877 9 O -1.5859221 -0.6914286 0.0000000 -0.9096409 -2.1914931 0.0000000 0.0000000 -0.0000000 -1.1554373 10 O -2.1914931 0.0000000 0.9096409 0.0000000 -1.1554373 0.0000000 0.6914286 -0.0000000 -1.5859221 11 O -1.5859221 0.6914286 0.0000000 0.9096409 -2.1914931 0.0000000 0.0000000 -0.0000000 -1.1554373 12 O -2.1914931 0.0000000 -0.9096409 0.0000000 -1.1554373 0.0000000 -0.6914286 -0.0000000 -1.5859221 13 O -1.1554373 0.0000000 0.0000000 0.0000000 -1.5859221 -0.6914286 0.0000000 -0.9096409 -2.1914931 14 O -1.7251229 0.6668922 0.5809307 0.5809307 -1.7251229 -0.6668922 0.6668922 -0.5809307 -1.7251229 15 O -2.1914931 0.0000000 -0.9096409 0.0000000 -1.1554373 0.0000000 -0.6914286 -0.0000000 -1.5859221 16 O -1.1554373 0.0000000 0.0000000 0.0000000 -1.5859221 0.6914286 0.0000000 0.9096409 -2.1914931 17 O -1.5859221 -0.6914286 0.0000000 -0.9096409 -2.1914931 0.0000000 0.0000000 -0.0000000 -1.1554373 18 O -1.5859221 0.6914286 0.0000000 0.9096409 -2.1914931 0.0000000 0.0000000 -0.0000000 -1.1554373 19 O -1.1554373 0.0000000 0.0000000 0.0000000 -1.5859221 -0.6914286 0.0000000 -0.9096409 -2.1914931 20 O -1.7251229 0.6668922 -0.5809307 0.5809307 -1.7251229 0.6668922 -0.6668922 0.5809307 -1.7251229 21 O -2.1914931 0.0000000 0.9096409 0.0000000 -1.1554373 0.0000000 0.6914286 -0.0000000 -1.5859221 22 O -1.7251229 -0.6668922 -0.5809307 -0.5809307 -1.7251229 -0.6668922 -0.6668922 -0.5809307 -1.7251229 23 O -1.7251229 -0.6668922 0.5809307 -0.5809307 -1.7251229 0.6668922 0.6668922 0.5809307 -1.7251229 24 O -1.1554373 0.0000000 0.0000000 0.0000000 -1.5859221 0.6914286 0.0000000 0.9096409 -2.1914931 ---------------------------------------------------------------------------- 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: 144/144 Permutation basis: 6588/6588 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 248 Number of blocks in projector: 248 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: 144 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 104 Use standard eigh solver. Tree of FC basis block matrices: - (248, 237), data: False |-- (104, 99), data: True |-- (144, 138), data: True ----- Solver_atoms: 1 -- 48 / 48 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 160 - Time: 0.157 Solver_block: 160 / 160 - Time: 0.130 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.323 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 144/144 Permutation basis: 6588/6588 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 248 Number of blocks in projector: 248 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: 144 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 104 Use standard eigh solver. Tree of FC basis block matrices: - (248, 237), data: False |-- (104, 99), data: True |-- (144, 138), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 12:13:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 12:13:09]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: 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: Ia-3 (206) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.252175294999999 4.252175294999999 4.252175294999999 b 4.252175294999999 -4.252175294999999 4.252175294999999 c 4.252175294999999 4.252175294999999 -4.252175294999999 Atomic positions (fractional): 1 Si 0.71702040670471 0.50000000000000 0.00000000000000 28.085 2 Si 0.00000000000000 0.28297959329529 0.50000000000000 28.085 3 Si 0.28297959329529 0.50000000000000 0.00000000000000 28.085 4 Si 0.00000000000000 0.71702040670471 0.50000000000000 28.085 5 Si 0.78297959329529 0.78297959329529 0.78297959329529 28.085 6 Si 0.50000000000000 0.00000000000000 0.28297959329529 28.085 7 Si 0.21702040670471 0.21702040670471 0.21702040670471 28.085 8 Si 0.50000000000000 0.00000000000000 0.71702040670471 28.085 9 O 0.92931555720293 0.67931555720293 0.25000000000000 15.999 10 O 0.82068444279707 0.75000000000000 0.57068444279707 15.999 11 O 0.57068444279707 0.82068444279707 0.75000000000000 15.999 12 O 0.32068444279707 0.75000000000000 0.07068444279707 15.999 13 O 0.75000000000000 0.07068444279707 0.32068444279707 15.999 14 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 15 O 0.67931555720293 0.25000000000000 0.92931555720293 15.999 16 O 0.25000000000000 0.42931555720293 0.17931555720293 15.999 17 O 0.07068444279707 0.32068444279707 0.75000000000000 15.999 18 O 0.42931555720293 0.17931555720293 0.25000000000000 15.999 19 O 0.25000000000000 0.92931555720293 0.67931555720293 15.999 20 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 21 O 0.17931555720293 0.25000000000000 0.42931555720293 15.999 22 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 23 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 24 O 0.75000000000000 0.57068444279707 0.82068444279707 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.504350589999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.504350589999998 0.000000000000000 c 0.000000000000000 0.000000000000000 8.504350589999998 Atomic positions (fractional): 1 Si 0.89148979664765 0.10851020335235 0.60851020335235 28.085 > 1 2 Si 0.39148979664765 0.10851020335235 0.89148979664765 28.085 > 2 3 Si 0.10851020335235 0.89148979664765 0.39148979664765 28.085 > 3 4 Si 0.10851020335235 0.39148979664765 0.60851020335235 28.085 > 4 5 Si 0.39148979664765 0.39148979664765 0.39148979664765 28.085 > 5 6 Si 0.39148979664765 0.89148979664765 0.60851020335235 28.085 > 6 7 Si 0.10851020335235 0.10851020335235 0.10851020335235 28.085 > 7 8 Si 0.10851020335235 0.60851020335235 0.89148979664765 28.085 > 8 9 Si 0.39148979664765 0.60851020335235 0.10851020335235 28.085 > 1 10 Si 0.89148979664765 0.60851020335235 0.39148979664765 28.085 > 2 11 Si 0.60851020335235 0.39148979664765 0.89148979664765 28.085 > 3 12 Si 0.60851020335235 0.89148979664765 0.10851020335235 28.085 > 4 13 Si 0.89148979664765 0.89148979664765 0.89148979664765 28.085 > 5 14 Si 0.89148979664765 0.39148979664765 0.10851020335235 28.085 > 6 15 Si 0.60851020335235 0.60851020335235 0.60851020335235 28.085 > 7 16 Si 0.60851020335235 0.10851020335235 0.39148979664765 28.085 > 8 17 O 0.00000000000000 0.25000000000000 0.67931555720293 15.999 > 17 18 O 0.25000000000000 0.32068444279707 0.50000000000000 15.999 > 18 19 O 0.00000000000000 0.75000000000000 0.82068444279707 15.999 > 19 20 O 0.25000000000000 0.82068444279707 0.50000000000000 15.999 > 20 21 O 0.32068444279707 0.00000000000000 0.75000000000000 15.999 > 21 22 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 22 23 O 0.25000000000000 0.67931555720293 0.00000000000000 15.999 > 23 24 O 0.17931555720293 0.00000000000000 0.25000000000000 15.999 > 24 25 O 0.50000000000000 0.25000000000000 0.82068444279707 15.999 > 25 26 O 0.50000000000000 0.75000000000000 0.67931555720293 15.999 > 26 27 O 0.17931555720293 0.50000000000000 0.75000000000000 15.999 > 27 28 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 28 29 O 0.25000000000000 0.17931555720293 0.00000000000000 15.999 > 29 30 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 30 31 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 31 32 O 0.32068444279707 0.50000000000000 0.25000000000000 15.999 > 32 33 O 0.50000000000000 0.75000000000000 0.17931555720293 15.999 > 17 34 O 0.75000000000000 0.82068444279707 0.00000000000000 15.999 > 18 35 O 0.50000000000000 0.25000000000000 0.32068444279707 15.999 > 19 36 O 0.75000000000000 0.32068444279707 0.00000000000000 15.999 > 20 37 O 0.82068444279707 0.50000000000000 0.25000000000000 15.999 > 21 38 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 22 39 O 0.75000000000000 0.17931555720293 0.50000000000000 15.999 > 23 40 O 0.67931555720293 0.50000000000000 0.75000000000000 15.999 > 24 41 O 0.00000000000000 0.75000000000000 0.32068444279707 15.999 > 25 42 O 0.00000000000000 0.25000000000000 0.17931555720293 15.999 > 26 43 O 0.67931555720293 0.00000000000000 0.25000000000000 15.999 > 27 44 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 28 45 O 0.75000000000000 0.67931555720293 0.50000000000000 15.999 > 29 46 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 30 47 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 31 48 O 0.82068444279707 0.00000000000000 0.75000000000000 15.999 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.4953365 0.0000000 0.0000000 0.0000000 2.4953365 0.0000000 0.0000000 0.0000000 2.4953365 -------------------------- Born effective charges -------------------------- 1 Si 3.3289877 -0.1844411 0.2588604 0.2588604 3.3289877 0.1844411 -0.1844411 -0.2588604 3.3289877 2 Si 3.3289877 -0.1844411 -0.2588604 0.2588604 3.3289877 -0.1844411 0.1844411 0.2588604 3.3289877 3 Si 3.3289877 -0.1844411 0.2588604 0.2588604 3.3289877 0.1844411 -0.1844411 -0.2588604 3.3289877 4 Si 3.3289877 -0.1844411 -0.2588604 0.2588604 3.3289877 -0.1844411 0.1844411 0.2588604 3.3289877 5 Si 3.3289877 0.1844411 -0.2588604 -0.2588604 3.3289877 0.1844411 0.1844411 -0.2588604 3.3289877 6 Si 3.3289877 0.1844411 0.2588604 -0.2588604 3.3289877 -0.1844411 -0.1844411 0.2588604 3.3289877 7 Si 3.3289877 0.1844411 -0.2588604 -0.2588604 3.3289877 0.1844411 0.1844411 -0.2588604 3.3289877 8 Si 3.3289877 0.1844411 0.2588604 -0.2588604 3.3289877 -0.1844411 -0.1844411 0.2588604 3.3289877 9 O -1.5859221 -0.6914286 0.0000000 -0.9096409 -2.1914931 0.0000000 0.0000000 -0.0000000 -1.1554373 10 O -2.1914931 0.0000000 0.9096409 0.0000000 -1.1554373 0.0000000 0.6914286 -0.0000000 -1.5859221 11 O -1.5859221 0.6914286 0.0000000 0.9096409 -2.1914931 0.0000000 0.0000000 -0.0000000 -1.1554373 12 O -2.1914931 0.0000000 -0.9096409 0.0000000 -1.1554373 0.0000000 -0.6914286 -0.0000000 -1.5859221 13 O -1.1554373 0.0000000 0.0000000 0.0000000 -1.5859221 -0.6914286 0.0000000 -0.9096409 -2.1914931 14 O -1.7251229 0.6668922 0.5809307 0.5809307 -1.7251229 -0.6668922 0.6668922 -0.5809307 -1.7251229 15 O -2.1914931 0.0000000 -0.9096409 0.0000000 -1.1554373 0.0000000 -0.6914286 -0.0000000 -1.5859221 16 O -1.1554373 0.0000000 0.0000000 0.0000000 -1.5859221 0.6914286 0.0000000 0.9096409 -2.1914931 17 O -1.5859221 -0.6914286 0.0000000 -0.9096409 -2.1914931 0.0000000 0.0000000 -0.0000000 -1.1554373 18 O -1.5859221 0.6914286 0.0000000 0.9096409 -2.1914931 0.0000000 0.0000000 -0.0000000 -1.1554373 19 O -1.1554373 0.0000000 0.0000000 0.0000000 -1.5859221 -0.6914286 0.0000000 -0.9096409 -2.1914931 20 O -1.7251229 0.6668922 -0.5809307 0.5809307 -1.7251229 0.6668922 -0.6668922 0.5809307 -1.7251229 21 O -2.1914931 0.0000000 0.9096409 0.0000000 -1.1554373 0.0000000 0.6914286 -0.0000000 -1.5859221 22 O -1.7251229 -0.6668922 -0.5809307 -0.5809307 -1.7251229 -0.6668922 -0.6668922 -0.5809307 -1.7251229 23 O -1.7251229 -0.6668922 0.5809307 -0.5809307 -1.7251229 0.6668922 0.6668922 0.5809307 -1.7251229 24 O -1.1554373 0.0000000 0.0000000 0.0000000 -1.5859221 0.6914286 0.0000000 0.9096409 -2.1914931 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 22, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (zzz) -0.00000001 (zzz) -0.00000001 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000001 (yz) 0.00000001 (yz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 12:13:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 12:13:14]------------------------- 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: Ia-3 (206) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.252175294999999 4.252175294999999 4.252175294999999 b 4.252175294999999 -4.252175294999999 4.252175294999999 c 4.252175294999999 4.252175294999999 -4.252175294999999 Atomic positions (fractional): 1 Si 0.71702040670471 0.50000000000000 0.00000000000000 28.085 2 Si 0.00000000000000 0.28297959329529 0.50000000000000 28.085 3 Si 0.28297959329529 0.50000000000000 0.00000000000000 28.085 4 Si 0.00000000000000 0.71702040670471 0.50000000000000 28.085 5 Si 0.78297959329529 0.78297959329529 0.78297959329529 28.085 6 Si 0.50000000000000 0.00000000000000 0.28297959329529 28.085 7 Si 0.21702040670471 0.21702040670471 0.21702040670471 28.085 8 Si 0.50000000000000 0.00000000000000 0.71702040670471 28.085 9 O 0.92931555720293 0.67931555720293 0.25000000000000 15.999 10 O 0.82068444279707 0.75000000000000 0.57068444279707 15.999 11 O 0.57068444279707 0.82068444279707 0.75000000000000 15.999 12 O 0.32068444279707 0.75000000000000 0.07068444279707 15.999 13 O 0.75000000000000 0.07068444279707 0.32068444279707 15.999 14 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 15 O 0.67931555720293 0.25000000000000 0.92931555720293 15.999 16 O 0.25000000000000 0.42931555720293 0.17931555720293 15.999 17 O 0.07068444279707 0.32068444279707 0.75000000000000 15.999 18 O 0.42931555720293 0.17931555720293 0.25000000000000 15.999 19 O 0.25000000000000 0.92931555720293 0.67931555720293 15.999 20 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 21 O 0.17931555720293 0.25000000000000 0.42931555720293 15.999 22 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 23 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 24 O 0.75000000000000 0.57068444279707 0.82068444279707 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.504350589999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.504350589999998 0.000000000000000 c 0.000000000000000 0.000000000000000 8.504350589999998 Atomic positions (fractional): 1 Si 0.89148979664765 0.10851020335235 0.60851020335235 28.085 > 1 2 Si 0.39148979664765 0.10851020335235 0.89148979664765 28.085 > 2 3 Si 0.10851020335235 0.89148979664765 0.39148979664765 28.085 > 3 4 Si 0.10851020335235 0.39148979664765 0.60851020335235 28.085 > 4 5 Si 0.39148979664765 0.39148979664765 0.39148979664765 28.085 > 5 6 Si 0.39148979664765 0.89148979664765 0.60851020335235 28.085 > 6 7 Si 0.10851020335235 0.10851020335235 0.10851020335235 28.085 > 7 8 Si 0.10851020335235 0.60851020335235 0.89148979664765 28.085 > 8 9 Si 0.39148979664765 0.60851020335235 0.10851020335235 28.085 > 1 10 Si 0.89148979664765 0.60851020335235 0.39148979664765 28.085 > 2 11 Si 0.60851020335235 0.39148979664765 0.89148979664765 28.085 > 3 12 Si 0.60851020335235 0.89148979664765 0.10851020335235 28.085 > 4 13 Si 0.89148979664765 0.89148979664765 0.89148979664765 28.085 > 5 14 Si 0.89148979664765 0.39148979664765 0.10851020335235 28.085 > 6 15 Si 0.60851020335235 0.60851020335235 0.60851020335235 28.085 > 7 16 Si 0.60851020335235 0.10851020335235 0.39148979664765 28.085 > 8 17 O 0.00000000000000 0.25000000000000 0.67931555720293 15.999 > 17 18 O 0.25000000000000 0.32068444279707 0.50000000000000 15.999 > 18 19 O 0.00000000000000 0.75000000000000 0.82068444279707 15.999 > 19 20 O 0.25000000000000 0.82068444279707 0.50000000000000 15.999 > 20 21 O 0.32068444279707 0.00000000000000 0.75000000000000 15.999 > 21 22 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 22 23 O 0.25000000000000 0.67931555720293 0.00000000000000 15.999 > 23 24 O 0.17931555720293 0.00000000000000 0.25000000000000 15.999 > 24 25 O 0.50000000000000 0.25000000000000 0.82068444279707 15.999 > 25 26 O 0.50000000000000 0.75000000000000 0.67931555720293 15.999 > 26 27 O 0.17931555720293 0.50000000000000 0.75000000000000 15.999 > 27 28 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 28 29 O 0.25000000000000 0.17931555720293 0.00000000000000 15.999 > 29 30 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 30 31 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 31 32 O 0.32068444279707 0.50000000000000 0.25000000000000 15.999 > 32 33 O 0.50000000000000 0.75000000000000 0.17931555720293 15.999 > 17 34 O 0.75000000000000 0.82068444279707 0.00000000000000 15.999 > 18 35 O 0.50000000000000 0.25000000000000 0.32068444279707 15.999 > 19 36 O 0.75000000000000 0.32068444279707 0.00000000000000 15.999 > 20 37 O 0.82068444279707 0.50000000000000 0.25000000000000 15.999 > 21 38 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 22 39 O 0.75000000000000 0.17931555720293 0.50000000000000 15.999 > 23 40 O 0.67931555720293 0.50000000000000 0.75000000000000 15.999 > 24 41 O 0.00000000000000 0.75000000000000 0.32068444279707 15.999 > 25 42 O 0.00000000000000 0.25000000000000 0.17931555720293 15.999 > 26 43 O 0.67931555720293 0.00000000000000 0.25000000000000 15.999 > 27 44 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 28 45 O 0.75000000000000 0.67931555720293 0.50000000000000 15.999 > 29 46 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 30 47 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 31 48 O 0.82068444279707 0.00000000000000 0.75000000000000 15.999 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.4953365 0.0000000 0.0000000 0.0000000 2.4953365 0.0000000 0.0000000 0.0000000 2.4953365 -------------------------- Born effective charges -------------------------- 1 Si 3.3289877 -0.1844411 0.2588604 0.2588604 3.3289877 0.1844411 -0.1844411 -0.2588604 3.3289877 2 Si 3.3289877 -0.1844411 -0.2588604 0.2588604 3.3289877 -0.1844411 0.1844411 0.2588604 3.3289877 3 Si 3.3289877 -0.1844411 0.2588604 0.2588604 3.3289877 0.1844411 -0.1844411 -0.2588604 3.3289877 4 Si 3.3289877 -0.1844411 -0.2588604 0.2588604 3.3289877 -0.1844411 0.1844411 0.2588604 3.3289877 5 Si 3.3289877 0.1844411 -0.2588604 -0.2588604 3.3289877 0.1844411 0.1844411 -0.2588604 3.3289877 6 Si 3.3289877 0.1844411 0.2588604 -0.2588604 3.3289877 -0.1844411 -0.1844411 0.2588604 3.3289877 7 Si 3.3289877 0.1844411 -0.2588604 -0.2588604 3.3289877 0.1844411 0.1844411 -0.2588604 3.3289877 8 Si 3.3289877 0.1844411 0.2588604 -0.2588604 3.3289877 -0.1844411 -0.1844411 0.2588604 3.3289877 9 O -1.5859221 -0.6914286 0.0000000 -0.9096409 -2.1914931 0.0000000 0.0000000 -0.0000000 -1.1554373 10 O -2.1914931 0.0000000 0.9096409 0.0000000 -1.1554373 0.0000000 0.6914286 -0.0000000 -1.5859221 11 O -1.5859221 0.6914286 0.0000000 0.9096409 -2.1914931 0.0000000 0.0000000 -0.0000000 -1.1554373 12 O -2.1914931 0.0000000 -0.9096409 0.0000000 -1.1554373 0.0000000 -0.6914286 -0.0000000 -1.5859221 13 O -1.1554373 0.0000000 0.0000000 0.0000000 -1.5859221 -0.6914286 0.0000000 -0.9096409 -2.1914931 14 O -1.7251229 0.6668922 0.5809307 0.5809307 -1.7251229 -0.6668922 0.6668922 -0.5809307 -1.7251229 15 O -2.1914931 0.0000000 -0.9096409 0.0000000 -1.1554373 0.0000000 -0.6914286 -0.0000000 -1.5859221 16 O -1.1554373 0.0000000 0.0000000 0.0000000 -1.5859221 0.6914286 0.0000000 0.9096409 -2.1914931 17 O -1.5859221 -0.6914286 0.0000000 -0.9096409 -2.1914931 0.0000000 0.0000000 -0.0000000 -1.1554373 18 O -1.5859221 0.6914286 0.0000000 0.9096409 -2.1914931 0.0000000 0.0000000 -0.0000000 -1.1554373 19 O -1.1554373 0.0000000 0.0000000 0.0000000 -1.5859221 -0.6914286 0.0000000 -0.9096409 -2.1914931 20 O -1.7251229 0.6668922 -0.5809307 0.5809307 -1.7251229 0.6668922 -0.6668922 0.5809307 -1.7251229 21 O -2.1914931 0.0000000 0.9096409 0.0000000 -1.1554373 0.0000000 0.6914286 -0.0000000 -1.5859221 22 O -1.7251229 -0.6668922 -0.5809307 -0.5809307 -1.7251229 -0.6668922 -0.6668922 -0.5809307 -1.7251229 23 O -1.7251229 -0.6668922 0.5809307 -0.5809307 -1.7251229 0.6668922 0.6668922 0.5809307 -1.7251229 24 O -1.1554373 0.0000000 0.0000000 0.0000000 -1.5859221 0.6914286 0.0000000 0.9096409 -2.1914931 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (zzz) -0.00000001 (zzz) -0.00000001 (zzz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 8 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.62, Number of G-points: 321, Lambda: 0.10 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: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.594 ( 0.000 0.000 0.000) 0.000 2.594 ( 0.000 0.000 0.000) 0.000 2.594 ( 0.000 0.000 0.000) 0.000 3.777 ( 0.000 0.000 0.000) 0.000 3.777 ( 0.000 0.000 0.000) 0.000 3.777 ( 0.000 0.000 0.000) 0.000 3.846 ( 0.000 0.000 0.000) 0.000 5.009 ( 0.000 0.000 0.000) 0.000 5.009 ( 0.000 0.000 0.000) 0.000 5.009 ( 0.000 0.000 0.000) 0.000 5.139 ( 0.000 0.000 0.000) 0.000 5.139 ( 0.000 0.000 0.000) 0.000 8.034 ( 0.000 0.000 0.000) 0.000 8.034 ( 0.000 0.000 0.000) 0.000 8.034 ( 0.000 0.000 0.000) 0.000 8.555 ( 0.000 0.000 0.000) 0.000 8.555 ( 0.000 0.000 0.000) 0.000 8.555 ( 0.000 0.000 0.000) 0.000 9.316 ( 0.000 0.000 0.000) 0.000 9.316 ( 0.000 0.000 0.000) 0.000 9.316 ( 0.000 0.000 0.000) 0.000 10.678 ( 0.000 0.000 0.000) 0.000 10.678 ( 0.000 0.000 0.000) 0.000 10.678 ( 0.000 0.000 0.000) 0.000 10.681 ( 0.000 0.000 0.000) 0.000 11.362 ( 0.000 0.000 0.000) 0.000 11.362 ( 0.000 0.000 0.000) 0.000 11.362 ( 0.000 0.000 0.000) 0.000 11.368 ( 0.000 0.000 0.000) 0.000 11.368 ( 0.000 0.000 0.000) 0.000 12.589 ( 0.000 0.000 0.000) 0.000 12.589 ( 0.000 0.000 0.000) 0.000 12.589 ( 0.000 0.000 0.000) 0.000 12.771 ( 0.000 0.000 0.000) 0.000 12.771 ( 0.000 0.000 0.000) 0.000 13.375 ( 0.000 0.000 0.000) 0.000 13.375 ( 0.000 0.000 0.000) 0.000 13.375 ( 0.000 0.000 0.000) 0.000 15.989 ( 0.000 0.000 0.000) 0.000 17.101 ( 0.000 0.000 0.000) 0.000 17.101 ( 0.000 0.000 0.000) 0.000 17.101 ( 0.000 0.000 0.000) 0.000 20.513 ( 0.000 0.000 0.000) 0.000 20.513 ( 0.000 0.000 0.000) 0.000 20.513 ( 0.000 0.000 0.000) 0.000 23.087 ( 0.000 0.000 0.000) 0.000 23.560 ( 0.000 0.000 0.000) 0.000 23.560 ( 0.000 0.000 0.000) 0.000 23.722 ( 0.000 0.000 0.000) 0.000 23.722 ( 0.000 0.000 0.000) 0.000 23.722 ( 0.000 0.000 0.000) 0.000 24.211 ( 0.000 0.000 0.000) 0.000 24.211 ( 0.000 0.000 0.000) 0.000 30.496 ( 0.000 0.000 0.000) 0.000 30.496 ( 0.000 0.000 0.000) 0.000 30.496 ( 0.000 0.000 0.000) 0.000 30.516 ( 0.000 0.000 0.000) 0.000 30.516 ( 0.000 0.000 0.000) 0.000 30.516 ( 0.000 0.000 0.000) 0.000 31.759 ( 0.000 0.000 0.000) 0.000 31.759 ( 0.000 0.000 0.000) 0.000 31.759 ( 0.000 0.000 0.000) 0.000 33.314 ( 0.000 0.000 0.000) 0.000 33.314 ( 0.000 0.000 0.000) 0.000 33.314 ( 0.000 0.000 0.000) 0.000 36.293 ( 0.000 0.000 0.000) 0.000 36.293 ( 0.000 0.000 0.000) 0.000 36.293 ( 0.000 0.000 0.000) 0.000 37.414 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/35) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.850 ( -0.000 22.596 30.420) 37.894 0.896 ( 0.000 38.292 18.386) 42.478 1.328 ( -0.000 37.165 46.540) 59.559 2.474 ( -0.000 -17.563 2.937) 17.807 2.477 ( 0.000 2.697 -17.861) 18.063 2.678 ( -0.000 5.867 5.993) 8.387 3.615 ( -0.000 -9.748 -2.801) 10.143 3.724 ( 0.000 7.099 -16.716) 18.161 3.812 ( -0.000 -7.948 10.069) 12.828 3.999 ( -0.000 10.078 10.495) 14.550 4.496 ( 0.000 -17.919 -19.100) 26.190 4.938 ( 0.000 -1.033 -5.554) 5.650 5.422 ( -0.000 10.866 32.857) 34.607 5.591 ( 0.000 34.538 0.943) 34.550 5.723 ( -0.000 21.034 36.350) 41.997 7.509 ( 0.000 -3.505 -43.893) 44.033 7.569 ( -0.000 -49.014 2.800) 49.094 8.008 ( 0.000 3.622 -13.537) 14.013 8.549 ( -0.000 -2.251 1.006) 2.465 8.946 ( -0.000 -4.680 33.407) 33.733 9.005 ( 0.000 36.428 -0.188) 36.428 9.303 ( 0.000 1.186 -2.502) 2.769 9.362 ( -0.000 -0.500 6.662) 6.680 9.418 ( 0.000 8.329 5.953) 10.238 10.448 ( 0.000 -6.033 -7.895) 9.936 10.538 ( -0.000 -11.178 -6.403) 12.882 10.663 ( 0.000 -0.150 -2.903) 2.907 10.908 ( 0.000 7.014 3.846) 7.999 11.021 ( -0.000 -13.069 -11.927) 17.693 11.271 ( 0.000 -0.570 -9.449) 9.466 11.283 ( -0.000 -9.993 2.196) 10.231 11.654 ( -0.000 9.255 9.454) 13.230 11.710 ( 0.000 9.814 8.063) 12.701 12.380 ( -0.000 -11.214 -7.652) 13.576 12.447 ( 0.000 -5.041 -10.952) 12.056 12.580 ( -0.000 -2.419 0.951) 2.599 12.837 ( 0.000 3.926 1.398) 4.167 12.957 ( -0.000 6.253 7.905) 10.080 13.364 ( 0.000 2.261 -2.861) 3.647 13.426 ( -0.000 0.499 5.800) 5.821 14.896 ( 0.000 -1.802 -2.254) 2.886 15.821 ( -0.000 -9.655 -9.473) 13.526 16.902 ( 0.000 -5.336 -18.893) 19.632 16.978 ( -0.000 -16.034 0.265) 16.037 17.339 ( 0.000 15.683 12.927) 20.324 20.529 ( 0.000 2.513 -2.240) 3.366 20.696 ( -0.000 5.935 15.954) 17.022 20.968 ( 0.000 -1.962 -7.432) 7.686 23.121 ( 0.000 1.615 1.605) 2.277 23.552 ( -0.000 -2.913 1.707) 3.376 23.567 ( 0.000 -4.484 -11.157) 12.025 23.609 ( 0.000 4.715 1.225) 4.871 23.612 ( -0.000 -11.995 -0.564) 12.009 23.754 ( 0.000 5.910 0.109) 5.911 24.213 ( 0.000 -0.270 -0.579) 0.638 24.374 ( -0.000 7.716 8.146) 11.220 30.488 ( -0.000 -0.601 0.113) 0.611 30.492 ( 0.000 0.399 -0.618) 0.736 30.528 ( -0.000 0.073 1.696) 1.698 30.535 ( 0.000 1.519 0.342) 1.557 30.557 ( 0.000 3.906 3.743) 5.410 31.623 ( -0.000 1.265 1.646) 2.076 31.731 ( -0.000 -2.458 -1.322) 2.791 31.759 ( 0.000 0.712 -0.858) 1.115 33.194 ( 0.000 -4.078 -6.993) 8.096 33.290 ( -0.000 -4.541 1.320) 4.729 33.342 ( 0.000 3.032 0.656) 3.102 33.517 ( 0.000 3.764 3.313) 5.014 36.323 ( -0.000 -3.190 7.029) 7.719 36.326 ( 0.000 7.280 -2.952) 7.856 37.393 ( -0.000 -1.363 -1.353) 1.920 38.005 ( 0.000 -3.886 -3.892) 5.500 ======================= Grid point 2 (3/35) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.500 ( 0.000 18.523 15.234) 23.982 1.541 ( 0.000 29.610 -5.077) 30.042 2.080 ( 0.000 3.932 -3.398) 5.197 2.262 ( -0.000 -20.027 8.403) 21.718 2.551 ( -0.000 10.300 39.869) 41.178 2.973 ( 0.000 20.906 6.825) 21.992 3.514 ( -0.000 -5.926 4.522) 7.454 3.699 ( 0.000 13.657 -9.280) 16.511 3.967 ( -0.000 4.185 16.699) 17.216 4.000 ( 0.000 -12.163 -14.237) 18.725 4.428 ( 0.000 18.421 12.952) 22.519 4.812 ( -0.000 -6.701 -3.307) 7.472 5.961 ( 0.000 21.294 -9.987) 23.519 6.055 ( -0.000 6.652 30.707) 31.419 6.600 ( 0.000 23.831 11.197) 26.331 6.919 ( -0.000 -46.711 8.323) 47.447 6.965 ( 0.000 14.135 -12.695) 18.999 7.809 ( 0.000 0.767 -17.448) 17.465 8.500 ( -0.000 -6.247 0.139) 6.249 9.204 ( -0.000 -5.765 9.741) 11.319 9.338 ( -0.000 2.998 8.270) 8.797 9.389 ( 0.000 13.756 -3.885) 14.294 9.526 ( 0.000 13.189 4.646) 13.984 9.668 ( -0.000 4.193 10.592) 11.392 10.221 ( -0.000 -12.013 -10.641) 16.048 10.314 ( -0.000 -2.396 -1.030) 2.608 10.578 ( 0.000 -2.643 -3.869) 4.686 10.581 ( 0.000 -13.085 -17.474) 21.831 11.005 ( 0.000 -0.567 -5.914) 5.941 11.153 ( 0.000 2.671 -1.718) 3.176 11.235 ( -0.000 -5.919 8.004) 9.955 11.898 ( -0.000 -0.527 13.676) 13.686 12.040 ( 0.000 21.458 4.257) 21.876 12.084 ( -0.000 -12.922 -8.504) 15.469 12.160 ( 0.000 -9.126 -12.711) 15.648 12.554 ( -0.000 -1.246 0.443) 1.322 12.884 ( 0.000 2.876 -2.399) 3.745 13.062 ( -0.000 -2.143 1.019) 2.373 13.409 ( 0.000 7.960 -0.557) 7.979 13.529 ( -0.000 -2.473 9.082) 9.412 14.831 ( 0.000 -0.209 -3.513) 3.520 15.512 ( -0.000 -12.127 -9.338) 15.306 16.503 ( 0.000 0.099 -26.387) 26.387 16.685 ( -0.000 -25.767 3.657) 26.025 17.856 ( 0.000 22.989 17.265) 28.751 20.384 ( -0.000 -20.668 -3.362) 20.940 20.895 ( 0.000 18.606 -15.105) 23.966 21.038 ( -0.000 2.089 18.761) 18.877 23.131 ( 0.000 -1.114 -1.612) 1.959 23.317 ( 0.000 -6.845 -10.891) 12.864 23.470 ( -0.000 -8.397 4.625) 9.587 23.547 ( -0.000 -5.599 7.455) 9.324 23.710 ( 0.000 9.457 -2.726) 9.842 23.930 ( 0.000 13.098 4.101) 13.725 24.160 ( 0.000 -2.385 -4.247) 4.871 24.569 ( -0.000 3.179 5.914) 6.714 30.486 ( -0.000 -0.125 0.259) 0.287 30.492 ( 0.000 0.452 -0.175) 0.485 30.552 ( -0.000 -0.005 1.536) 1.536 30.562 ( 0.000 1.425 0.252) 1.447 30.726 ( 0.000 7.617 7.300) 10.550 31.635 ( -0.000 -5.990 -0.032) 5.990 31.683 ( 0.000 2.048 -0.723) 2.172 31.752 ( 0.000 1.234 -2.083) 2.420 33.041 ( 0.000 -1.172 -7.423) 7.515 33.221 ( -0.000 -8.513 2.445) 8.857 33.415 ( 0.000 5.156 0.795) 5.217 33.598 ( -0.000 1.789 1.963) 2.656 36.399 ( -0.000 -6.331 12.535) 14.043 36.414 ( 0.000 13.159 -5.901) 14.422 37.346 ( -0.000 -1.655 -1.388) 2.160 37.844 ( 0.000 -6.751 -6.851) 9.618 ======================= Grid point 3 (4/35) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.640 ( 0.000 8.348 -7.096) 10.956 1.810 ( 0.000 11.940 -4.217) 12.663 2.110 ( 0.000 13.396 -10.002) 16.718 2.137 ( -0.000 -21.159 15.377) 26.156 3.319 ( -0.000 12.531 13.248) 18.235 3.376 ( -0.000 8.233 38.142) 39.020 3.549 ( -0.000 -8.330 10.948) 13.757 3.750 ( 0.000 3.577 -8.303) 9.041 3.805 ( 0.000 16.053 -6.078) 17.165 4.347 ( -0.000 5.246 17.392) 18.165 4.602 ( -0.000 -5.941 -5.878) 8.357 4.762 ( 0.000 4.559 -9.046) 10.130 5.910 ( 0.000 13.956 -16.140) 21.337 6.266 ( -0.000 -17.760 6.168) 18.801 6.677 ( 0.000 24.574 -15.745) 29.185 6.710 ( -0.000 -17.585 30.871) 35.528 7.560 ( 0.000 3.069 -16.933) 17.209 7.610 ( -0.000 7.587 24.619) 25.761 8.433 ( -0.000 2.955 5.243) 6.018 9.211 ( -0.000 0.122 2.129) 2.133 9.347 ( 0.000 2.050 -17.377) 17.497 9.563 ( -0.000 6.619 9.390) 11.488 9.627 ( -0.000 -8.338 -3.059) 8.882 9.817 ( -0.000 -1.720 10.142) 10.287 9.985 ( 0.000 -0.871 -8.651) 8.694 10.134 ( -0.000 -14.648 -5.605) 15.683 10.404 ( 0.000 9.382 0.462) 9.394 10.533 ( -0.000 -1.521 1.263) 1.977 10.838 ( 0.000 1.715 -9.653) 9.804 11.235 ( -0.000 -10.473 1.417) 10.569 11.269 ( 0.000 7.721 3.895) 8.647 11.769 ( -0.000 -13.854 -6.490) 15.299 11.890 ( 0.000 -3.557 -6.138) 7.095 11.997 ( -0.000 -5.135 4.592) 6.889 12.409 ( 0.000 20.355 1.921) 20.446 12.613 ( -0.000 2.758 7.462) 7.956 12.834 ( 0.000 -0.933 -6.712) 6.776 12.978 ( -0.000 -6.052 -2.556) 6.569 13.526 ( 0.000 8.439 -1.685) 8.605 13.596 ( -0.000 -7.100 9.186) 11.611 14.821 ( 0.000 5.981 -2.554) 6.503 15.205 ( -0.000 -14.396 -5.606) 15.449 16.215 ( 0.000 13.942 -25.041) 28.661 16.378 ( -0.000 -28.581 10.362) 30.402 18.497 ( 0.000 28.052 18.289) 33.488 19.874 ( -0.000 -31.044 -11.407) 33.073 21.026 ( 0.000 24.784 -13.013) 27.992 21.232 ( -0.000 -9.239 13.834) 16.635 23.059 ( 0.000 -2.188 -3.428) 4.067 23.093 ( -0.000 -6.296 -4.844) 7.944 23.510 ( -0.000 -0.422 8.340) 8.350 23.617 ( -0.000 -5.689 12.221) 13.480 23.777 ( 0.000 9.935 -7.627) 12.525 24.024 ( 0.000 -4.035 -7.309) 8.349 24.217 ( 0.000 15.517 4.764) 16.232 24.615 ( -0.000 -4.805 1.669) 5.086 30.491 ( -0.000 0.186 0.265) 0.324 30.497 ( 0.000 0.191 0.018) 0.192 30.571 ( -0.000 -0.078 1.147) 1.149 30.580 ( 0.000 0.875 -0.175) 0.892 30.981 ( 0.000 9.971 9.153) 13.535 31.493 ( -0.000 -8.236 -4.452) 9.363 31.705 ( -0.000 -0.201 1.041) 1.060 31.734 ( 0.000 1.581 -3.013) 3.402 32.968 ( 0.000 4.631 -5.508) 7.196 33.117 ( -0.000 -10.722 3.006) 11.135 33.507 ( 0.000 5.625 0.533) 5.651 33.622 ( -0.000 -1.278 0.749) 1.481 36.492 ( -0.000 -9.542 15.392) 18.109 36.516 ( 0.000 15.576 -10.018) 18.519 37.330 ( -0.000 0.325 1.536) 1.570 37.625 ( 0.000 -7.416 -7.976) 10.891 ======================= Grid point 4 (5/35) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.745 ( 0.000 -2.258 -8.919) 9.201 1.745 ( -0.000 2.258 8.919) 9.201 2.119 ( 0.000 14.869 -16.289) 22.055 2.119 ( -0.000 -14.869 16.289) 22.055 3.495 ( -0.000 -12.235 4.815) 13.148 3.495 ( 0.000 12.235 -4.815) 13.148 3.806 ( -0.000 -2.590 1.354) 2.922 3.806 ( 0.000 2.590 -1.354) 2.922 4.217 ( 0.000 -15.400 -29.664) 33.424 4.217 ( -0.000 15.400 29.664) 33.424 4.539 ( 0.000 7.744 -17.359) 19.008 4.539 ( -0.000 -7.744 17.359) 19.008 6.073 ( -0.000 -17.831 2.833) 18.055 6.073 ( 0.000 17.831 -2.833) 18.055 6.809 ( 0.000 22.729 -17.775) 28.854 6.809 ( -0.000 -22.729 17.775) 28.854 7.571 ( -0.000 -20.192 3.986) 20.582 7.571 ( 0.000 20.192 -3.986) 20.582 8.924 ( 0.000 -14.893 -26.402) 30.313 8.924 ( -0.000 14.893 26.402) 30.313 9.348 ( -0.000 -11.477 -5.783) 12.852 9.348 ( 0.000 11.477 5.783) 12.852 9.776 ( -0.000 -14.406 0.582) 14.418 9.776 ( 0.000 14.406 -0.582) 14.418 9.973 ( 0.000 5.517 -16.703) 17.590 9.973 ( -0.000 -5.517 16.703) 17.590 10.520 ( -0.000 -4.406 1.302) 4.594 10.520 ( 0.000 4.406 -1.302) 4.594 10.949 ( -0.000 -14.358 -7.472) 16.186 10.949 ( 0.000 14.358 7.472) 16.186 11.485 ( -0.000 -13.838 -3.823) 14.356 11.485 ( 0.000 13.838 3.823) 14.356 11.917 ( -0.000 -5.274 -2.575) 5.869 11.917 ( 0.000 5.274 2.575) 5.869 12.669 ( -0.000 -7.734 -6.406) 10.043 12.669 ( 0.000 7.734 6.406) 10.043 12.815 ( -0.000 -8.236 -5.616) 9.968 12.815 ( 0.000 8.236 5.616) 9.968 13.592 ( 0.000 8.829 -6.446) 10.932 13.592 ( -0.000 -8.829 6.446) 10.932 14.949 ( -0.000 -12.707 -1.084) 12.753 14.949 ( 0.000 12.707 1.084) 12.753 16.187 ( 0.000 25.005 -18.405) 31.049 16.187 ( -0.000 -25.005 18.405) 31.049 19.197 ( -0.000 -31.455 -16.609) 35.571 19.197 ( 0.000 31.455 16.609) 35.571 21.190 ( -0.000 -20.026 11.199) 22.945 21.190 ( 0.000 20.026 -11.199) 22.945 23.010 ( 0.000 1.176 -0.846) 1.449 23.010 ( -0.000 -1.176 0.846) 1.449 23.636 ( -0.000 -3.467 -2.734) 4.415 23.636 ( 0.000 3.467 2.734) 4.415 23.854 ( -0.000 -6.386 -3.851) 7.458 23.854 ( 0.000 6.386 3.851) 7.458 24.482 ( -0.000 -12.158 -2.311) 12.376 24.482 ( 0.000 12.158 2.311) 12.376 30.497 ( -0.000 -0.142 -0.112) 0.181 30.497 ( 0.000 0.142 0.112) 0.181 30.582 ( 0.000 0.336 -0.689) 0.766 30.582 ( -0.000 -0.336 0.689) 0.766 31.263 ( -0.000 -10.086 -8.140) 12.961 31.263 ( 0.000 10.086 8.140) 12.961 31.716 ( 0.000 1.570 -2.525) 2.973 31.716 ( -0.000 -1.570 2.525) 2.973 33.011 ( -0.000 -9.589 3.627) 10.252 33.011 ( 0.000 9.589 -3.627) 10.252 33.586 ( -0.000 -4.158 -0.070) 4.159 33.586 ( 0.000 4.158 0.070) 4.159 36.550 ( 0.000 13.227 -14.509) 19.634 36.550 ( -0.000 -13.227 14.509) 19.634 37.423 ( 0.000 -4.717 -6.147) 7.749 37.423 ( -0.000 4.717 6.147) 7.749 ======================= Grid point 10 (6/35) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.295 ( 15.337 10.245 15.694) 24.217 1.538 ( 24.592 8.593 28.901) 38.909 2.025 ( 7.255 14.155 15.764) 22.395 2.268 ( 0.805 16.702 -2.187) 16.864 2.478 ( -7.325 -4.044 -0.211) 8.370 2.793 ( -2.470 -9.142 24.941) 26.679 3.498 ( 0.167 3.550 -9.889) 10.508 3.701 ( 10.658 -3.568 3.255) 11.702 3.811 ( -11.236 -1.148 8.064) 13.878 4.261 ( 6.283 12.640 -8.016) 16.233 4.335 ( 10.478 2.018 5.380) 11.950 4.778 ( -12.250 -11.225 4.547) 17.226 5.767 ( 17.964 16.493 4.802) 24.855 6.084 ( 7.471 5.195 30.249) 31.588 6.349 ( 14.760 16.086 32.263) 38.955 6.864 ( 3.294 3.769 -42.347) 42.642 7.449 ( -35.195 0.194 -6.870) 35.860 7.579 ( -4.402 -41.082 3.803) 41.492 8.818 ( 15.278 7.993 -5.699) 18.160 8.916 ( 3.422 19.756 -4.783) 20.613 9.275 ( -2.575 -6.262 7.201) 9.884 9.361 ( 5.400 2.876 5.670) 8.341 9.525 ( 5.650 1.169 9.775) 11.350 9.595 ( 0.843 5.266 15.862) 16.735 10.232 ( 2.511 2.474 -18.942) 19.267 10.494 ( -10.370 -0.803 -0.604) 10.418 10.545 ( -2.969 -11.699 0.168) 12.071 10.754 ( -2.927 -12.761 -12.046) 17.791 10.849 ( -16.504 -8.993 -9.036) 20.854 11.102 ( 3.020 3.014 6.812) 8.038 11.572 ( 6.617 14.976 -3.383) 16.718 11.604 ( 10.382 6.460 -1.252) 12.291 11.985 ( -2.118 -5.381 21.802) 22.556 12.142 ( -0.889 0.461 -18.680) 18.707 12.349 ( -6.327 -9.216 -2.986) 11.571 12.468 ( -5.556 -3.254 -3.702) 7.427 12.892 ( 9.181 6.958 -5.338) 12.697 13.092 ( -1.630 0.022 8.637) 8.790 13.381 ( 8.990 2.950 -5.249) 10.820 13.481 ( -0.309 6.578 3.194) 7.319 14.844 ( -5.559 -6.826 2.004) 9.029 15.610 ( -3.504 -2.530 -14.117) 14.764 16.555 ( -3.154 -11.320 -22.870) 25.712 16.810 ( -21.218 -11.175 1.920) 24.058 17.707 ( 15.668 12.893 18.712) 27.601 20.559 ( -8.038 7.963 -8.986) 14.449 20.722 ( 6.470 -10.305 2.554) 12.433 21.013 ( -4.659 -3.936 15.895) 17.025 23.157 ( 5.141 4.690 -2.557) 7.414 23.404 ( 2.497 -1.623 -10.105) 10.535 23.454 ( -6.734 -1.057 -4.850) 8.366 23.587 ( -4.645 8.510 -5.354) 11.076 23.715 ( 1.845 -5.578 9.311) 11.009 23.784 ( 4.840 -1.696 6.842) 8.551 24.203 ( 9.201 8.246 -10.827) 16.428 24.526 ( -2.978 -1.824 12.652) 13.125 30.486 ( 0.452 0.659 -0.311) 0.857 30.494 ( 0.465 0.078 0.055) 0.475 30.543 ( 0.902 1.629 -0.105) 1.865 30.557 ( 0.796 0.326 0.950) 1.282 30.670 ( 3.131 2.985 8.417) 9.464 31.644 ( 0.895 2.780 -1.497) 3.282 31.713 ( -2.097 0.117 -0.622) 2.191 31.733 ( -0.137 -4.316 0.337) 4.331 33.086 ( -1.221 -4.628 -5.628) 7.388 33.241 ( -2.067 4.092 -4.681) 6.552 33.388 ( -1.253 -3.684 6.495) 7.571 33.581 ( 5.101 5.021 -1.210) 7.259 36.296 ( 4.938 5.540 -4.977) 8.935 36.468 ( -0.869 -1.535 12.193) 12.320 37.355 ( -1.869 -1.787 -1.607) 3.044 37.895 ( -6.102 -6.134 -4.606) 9.802 ======================= Grid point 11 (7/35) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.467 ( 5.588 3.258 -1.285) 6.595 1.928 ( 18.404 0.741 -5.561) 19.240 1.999 ( 7.967 8.362 8.256) 14.197 2.465 ( 5.532 -2.591 8.750) 10.671 2.919 ( -12.957 17.697 13.039) 25.516 3.201 ( -13.368 0.923 39.898) 42.088 3.458 ( -1.076 9.257 -6.874) 11.580 3.765 ( 12.232 0.583 6.989) 14.100 3.937 ( 10.849 3.330 -5.516) 12.618 4.144 ( -5.670 2.824 9.508) 11.425 4.629 ( 0.108 1.857 0.701) 1.988 4.771 ( 1.345 -0.058 6.031) 6.180 5.833 ( 10.684 4.189 -16.613) 20.191 6.372 ( 3.770 15.201 -17.921) 23.800 6.544 ( 12.070 -0.668 17.239) 21.055 6.979 ( -13.803 -20.154 17.221) 29.888 7.301 ( -15.035 4.166 9.249) 18.137 7.478 ( 5.240 9.922 15.552) 19.177 8.672 ( 18.460 -9.922 -5.447) 21.654 9.100 ( -10.449 14.474 -12.058) 21.542 9.249 ( -2.560 -2.477 -2.325) 4.254 9.491 ( -0.782 1.890 3.408) 3.975 9.658 ( 4.211 3.739 3.743) 6.762 9.784 ( -6.464 -2.430 6.305) 9.351 10.040 ( 7.093 3.090 -11.608) 13.950 10.332 ( -5.691 -10.229 -9.627) 15.156 10.418 ( 2.171 -9.779 2.014) 10.218 10.510 ( -2.916 -2.479 4.609) 5.991 10.724 ( -10.641 1.727 -2.448) 11.054 11.233 ( 5.416 4.135 3.245) 7.547 11.517 ( 15.764 -7.640 1.680) 17.598 11.793 ( -5.429 3.458 -13.714) 15.149 11.979 ( -0.554 14.303 -5.785) 15.439 12.096 ( -0.548 -12.354 -2.166) 12.555 12.126 ( -2.632 -3.305 4.356) 6.069 12.488 ( -7.972 2.410 7.217) 11.020 12.892 ( 10.566 6.082 -7.560) 14.345 13.102 ( 4.941 -3.305 -2.646) 6.507 13.421 ( 2.308 7.676 -1.600) 8.174 13.610 ( -0.266 4.291 2.311) 4.881 14.786 ( -3.903 -5.354 3.598) 7.539 15.372 ( 0.536 -4.671 -10.633) 11.626 16.076 ( -6.431 -4.475 -23.446) 24.720 16.645 ( -18.460 -23.438 11.190) 31.864 18.236 ( 13.695 19.446 20.349) 31.301 20.356 ( 4.148 -22.404 -13.901) 26.691 20.605 ( -10.276 13.194 -6.671) 18.006 21.238 ( -13.685 -8.847 21.408) 26.905 23.129 ( 8.198 0.642 -6.140) 10.263 23.265 ( 9.216 -1.778 -5.927) 11.101 23.459 ( -5.899 6.298 0.361) 8.636 23.641 ( -2.018 9.342 -6.583) 11.605 23.714 ( 7.083 -5.367 6.931) 11.270 23.967 ( -1.758 5.453 8.491) 10.243 24.131 ( 9.469 5.371 -10.356) 15.025 24.638 ( -4.765 -3.205 6.309) 8.531 30.494 ( 0.837 0.456 0.131) 0.962 30.500 ( 0.965 0.576 0.062) 1.125 30.564 ( 0.522 1.625 -0.535) 1.788 30.572 ( 0.537 0.435 0.371) 0.784 30.883 ( 2.755 5.962 11.170) 12.958 31.622 ( 0.203 -6.164 -2.125) 6.523 31.668 ( -1.856 0.685 -1.436) 2.445 31.709 ( -0.107 1.383 -1.879) 2.336 32.952 ( 2.587 0.305 -6.908) 7.383 33.231 ( -0.719 -1.553 -0.487) 1.779 33.430 ( -2.462 -0.902 4.447) 5.163 33.618 ( 1.665 2.854 -1.697) 3.714 36.333 ( 3.834 11.515 -7.754) 14.402 36.623 ( 1.054 -5.370 15.252) 16.204 37.313 ( -3.476 -1.999 0.561) 4.049 37.702 ( -6.186 -9.081 -5.851) 12.449 ======================= Grid point 12 (8/35) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.516 ( -2.310 5.888 0.455) 6.341 1.806 ( -2.213 -8.803 1.996) 9.293 2.175 ( 22.458 8.342 -4.129) 24.310 2.567 ( 18.128 -12.497 17.763) 28.290 3.237 ( -10.466 14.338 3.196) 18.037 3.556 ( -2.835 15.103 -6.812) 16.809 3.619 ( -8.831 -4.872 10.200) 14.344 3.769 ( 0.003 4.756 -10.822) 11.821 4.099 ( 4.042 0.632 28.191) 28.486 4.378 ( -0.412 10.263 -9.373) 13.905 4.458 ( -6.772 -17.564 -7.766) 20.363 4.697 ( 8.238 -2.609 4.673) 9.824 5.831 ( 1.572 13.786 -2.732) 14.142 6.245 ( -5.281 -6.040 -8.943) 12.014 6.664 ( 16.183 5.853 0.278) 17.211 7.115 ( -5.182 -12.886 25.425) 28.972 7.348 ( 2.873 8.585 -0.353) 9.060 7.889 ( 4.358 -11.644 5.112) 13.442 8.620 ( -0.013 13.118 15.073) 19.982 8.946 ( -9.236 0.360 -23.157) 24.934 9.228 ( -4.125 1.504 4.284) 6.134 9.440 ( -10.658 -6.929 -4.971) 13.649 9.653 ( -2.562 -0.292 -5.728) 6.282 9.849 ( -4.661 2.451 0.006) 5.266 9.971 ( 6.212 -3.822 -0.829) 7.340 10.080 ( 3.886 -3.856 -2.210) 5.903 10.454 ( 1.251 4.177 4.871) 6.538 10.586 ( 0.747 -3.477 2.905) 4.592 10.818 ( 5.563 10.571 8.097) 14.431 11.234 ( 6.640 -11.461 -14.567) 19.689 11.356 ( 6.567 5.520 1.934) 8.794 11.687 ( 3.405 -5.346 -4.164) 7.584 11.875 ( -2.129 -5.918 2.395) 6.730 11.954 ( -5.242 -3.321 -4.196) 7.490 12.346 ( -9.369 18.086 -3.111) 20.605 12.635 ( -5.584 -1.641 8.988) 10.708 12.867 ( 12.500 4.905 -5.649) 14.568 13.006 ( 8.290 -1.629 -3.643) 9.201 13.476 ( 1.647 6.884 -6.390) 9.536 13.662 ( -1.087 -0.100 0.657) 1.274 14.827 ( 0.152 2.575 5.539) 6.110 15.147 ( 0.108 -12.246 -3.448) 12.722 15.818 ( -9.495 12.884 -18.369) 24.363 16.482 ( -14.807 -27.936 19.139) 36.959 18.858 ( 11.123 24.212 19.825) 33.211 19.719 ( 5.486 -31.274 -16.715) 35.882 20.752 ( -17.149 18.800 -6.803) 26.340 21.326 ( -16.800 -17.623 17.489) 29.978 23.070 ( 10.391 2.489 -3.376) 11.206 23.164 ( 13.212 -2.867 -2.772) 13.801 23.570 ( 0.036 7.456 -3.197) 8.113 23.633 ( -0.740 5.467 -9.450) 10.942 23.791 ( 4.767 4.151 4.195) 7.587 23.968 ( 5.526 -5.163 -1.175) 7.653 24.276 ( -1.965 12.283 5.510) 13.605 24.598 ( -4.410 -7.589 -0.890) 8.823 30.502 ( 1.169 0.363 0.142) 1.232 30.507 ( 1.279 0.181 -0.025) 1.292 30.573 ( 0.297 1.168 -1.070) 1.612 30.581 ( 0.158 0.605 -0.128) 0.638 31.153 ( 2.549 7.274 11.365) 13.732 31.437 ( 1.712 -11.129 -5.026) 12.331 31.667 ( -1.696 3.071 -3.052) 4.650 31.705 ( -1.983 0.763 -0.421) 2.166 32.911 ( 3.271 6.782 -5.758) 9.479 33.168 ( 2.134 -8.232 2.378) 8.830 33.498 ( -2.812 4.027 1.308) 5.083 33.612 ( -1.318 -0.938 -1.073) 1.941 36.379 ( 4.119 13.311 -11.730) 18.213 36.741 ( 1.800 -9.974 15.435) 18.465 37.342 ( -5.293 0.785 5.333) 7.554 37.480 ( -5.738 -8.754 -5.463) 11.807 ======================= Grid point 13 (9/35) ======================= q-point: (-0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.599 ( -3.112 4.009 -0.265) 5.081 1.810 ( -9.018 -5.101 13.100) 16.702 2.147 ( 22.324 2.752 -8.591) 24.077 2.628 ( 24.532 -17.563 19.455) 35.899 3.246 ( -12.341 -2.530 -29.346) 31.936 3.462 ( -7.933 -9.425 -3.730) 12.871 3.553 ( 5.536 0.847 -18.137) 18.982 3.750 ( -2.859 14.967 -1.907) 15.356 4.013 ( 2.207 -15.926 2.364) 16.251 4.394 ( 2.007 3.810 -8.124) 9.195 4.465 ( -2.976 -0.859 10.865) 11.298 4.852 ( -1.569 -3.652 15.046) 15.562 5.928 ( -2.987 14.218 -9.091) 17.139 6.169 ( 1.750 -2.539 6.514) 7.207 6.625 ( 9.059 0.764 -11.689) 14.808 7.110 ( 4.100 -26.550 15.873) 31.203 7.414 ( -5.557 -1.093 -13.762) 14.882 7.788 ( 11.882 0.721 10.240) 15.702 8.555 ( -4.068 -8.195 -13.890) 16.633 9.186 ( -11.794 12.091 10.866) 20.084 9.238 ( -6.427 -4.831 4.380) 9.156 9.413 ( -4.910 6.339 9.843) 12.695 9.535 ( -8.388 6.133 -16.747) 19.709 9.831 ( 0.491 -5.532 3.644) 6.642 9.918 ( 12.002 9.325 -3.393) 15.573 10.129 ( 1.269 -0.910 2.559) 2.997 10.491 ( -0.500 -3.109 -1.626) 3.544 10.566 ( 0.607 -4.548 3.683) 5.883 10.879 ( 1.460 -9.281 -6.659) 11.516 11.177 ( 9.794 13.193 9.786) 19.125 11.442 ( 5.097 -4.538 -4.070) 7.946 11.575 ( 6.748 9.988 1.862) 12.197 11.862 ( -5.316 -0.549 -0.083) 5.345 11.926 ( -1.264 1.298 0.919) 2.031 12.421 ( -12.844 5.991 -8.515) 16.534 12.656 ( -6.597 -13.043 3.520) 15.034 12.866 ( 12.831 9.208 -6.028) 16.904 13.014 ( 9.297 0.848 5.241) 10.706 13.458 ( 2.284 10.535 -12.262) 16.327 13.632 ( -0.224 -4.093 -0.341) 4.113 14.928 ( -3.685 -11.061 0.958) 11.698 15.033 ( 3.475 9.604 7.026) 12.397 15.896 ( -11.341 22.772 -8.623) 26.862 16.419 ( -12.131 -23.787 24.941) 36.538 18.984 ( 6.076 -29.204 -19.530) 35.654 19.521 ( 10.664 25.523 17.649) 32.812 20.906 ( -20.408 13.426 -6.567) 25.296 21.269 ( -15.326 -23.581 17.112) 32.921 23.110 ( 12.326 3.703 0.596) 12.884 23.131 ( 12.647 2.739 0.629) 12.955 23.511 ( 1.388 4.474 -12.659) 13.498 23.546 ( 2.944 3.565 -12.111) 12.964 23.906 ( 0.244 -2.495 3.647) 4.426 23.951 ( 4.123 3.534 3.691) 6.565 24.393 ( -3.897 -9.394 -6.779) 12.222 24.513 ( -2.239 5.099 5.737) 7.996 30.503 ( 1.231 -0.251 -0.353) 1.305 30.507 ( 1.204 0.143 -0.130) 1.219 30.568 ( 0.398 0.798 -1.434) 1.689 30.585 ( 0.083 0.379 -0.432) 0.581 31.167 ( 2.124 -12.660 -6.987) 14.615 31.402 ( 2.381 6.323 8.142) 10.581 31.674 ( -0.263 3.084 -1.963) 3.665 31.720 ( -3.749 0.420 1.018) 3.907 32.960 ( 1.337 9.398 -5.203) 10.825 33.096 ( 4.271 -6.278 4.033) 8.597 33.551 ( -3.822 -1.790 -0.978) 4.332 33.581 ( -0.381 1.777 0.233) 1.833 36.369 ( 4.438 10.933 -13.557) 17.973 36.758 ( 1.353 -14.791 10.917) 18.433 37.324 ( -4.868 -4.114 -1.702) 6.597 37.491 ( -6.029 4.403 8.970) 11.670 ======================= Grid point 14 (10/35) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.603 ( -5.273 -5.335 -2.744) 7.987 1.959 ( -4.730 5.003 1.573) 7.062 2.115 ( 20.889 -1.534 9.792) 23.121 2.411 ( 8.731 -25.404 -19.190) 33.013 2.650 ( 11.709 -5.229 -19.236) 23.119 3.195 ( -16.596 -24.041 1.815) 29.270 3.442 ( 3.400 5.912 -8.232) 10.690 3.820 ( 4.525 -7.901 3.778) 9.858 3.969 ( -1.385 4.041 -6.600) 7.862 4.134 ( 6.598 -10.040 -3.936) 12.642 4.630 ( -8.118 3.823 4.265) 9.935 4.773 ( 7.077 -13.884 -6.975) 17.074 6.085 ( -6.897 4.518 -10.089) 13.030 6.252 ( 10.353 22.383 -6.212) 25.431 6.453 ( 11.864 -10.338 4.097) 16.260 6.956 ( 5.029 -19.949 14.408) 25.117 7.172 ( -10.424 -7.405 -13.681) 18.726 7.646 ( -12.739 -16.364 0.907) 20.757 8.613 ( 19.954 11.559 8.455) 24.562 9.101 ( -4.483 3.408 -13.306) 14.449 9.327 ( -8.154 -1.950 -4.312) 9.427 9.457 ( 1.818 -0.511 -0.557) 1.969 9.674 ( -3.141 4.784 4.345) 7.185 9.742 ( 0.525 -7.916 -0.507) 7.949 10.073 ( 4.909 4.552 -5.477) 8.650 10.249 ( 0.022 17.290 12.512) 21.342 10.473 ( -3.308 -6.139 2.180) 7.306 10.529 ( -0.372 -1.609 10.160) 10.294 10.752 ( -17.391 -2.761 -2.139) 17.738 11.247 ( 4.318 -4.980 -4.240) 7.838 11.458 ( 22.295 4.211 5.450) 23.335 11.809 ( -2.363 6.789 -6.283) 9.547 11.859 ( 1.408 14.218 -5.022) 15.145 12.042 ( -2.629 4.558 12.049) 13.147 12.343 ( -7.072 -11.848 -1.276) 13.857 12.440 ( -7.089 -5.262 -2.425) 9.155 12.915 ( 8.665 7.901 -6.787) 13.549 13.108 ( 4.244 -1.452 5.878) 7.394 13.432 ( 2.757 9.905 -12.239) 15.985 13.547 ( 3.219 -5.148 -1.025) 6.157 14.828 ( -7.003 -7.101 4.634) 10.997 15.325 ( 3.322 14.972 5.720) 16.368 16.182 ( -13.053 23.995 -0.497) 27.320 16.537 ( -10.114 -12.104 26.949) 31.226 18.292 ( 8.920 -25.065 -19.187) 32.802 20.120 ( 10.629 24.091 12.834) 29.293 20.903 ( -19.295 2.080 -10.001) 21.833 21.158 ( -10.259 -24.612 16.122) 31.159 23.163 ( 9.851 3.711 -0.958) 10.570 23.260 ( 7.153 8.201 3.505) 11.432 23.399 ( 1.453 2.569 -7.765) 8.307 23.474 ( 5.536 7.652 -5.785) 11.076 23.856 ( -2.506 -10.556 3.572) 11.423 23.995 ( -4.087 -3.028 -6.496) 8.251 24.184 ( 6.275 3.319 -7.399) 10.254 24.603 ( -2.929 -4.074 4.295) 6.605 30.493 ( 0.958 -0.134 -0.553) 1.114 30.502 ( 0.738 -0.106 -0.418) 0.855 30.556 ( 0.978 0.508 -1.409) 1.789 30.577 ( 0.238 -0.282 -0.716) 0.806 30.887 ( 2.477 -11.533 -6.029) 13.247 31.570 ( 2.053 4.738 3.770) 6.393 31.692 ( 0.067 1.087 -0.131) 1.097 31.737 ( -3.873 -0.162 0.573) 3.918 33.008 ( -2.206 4.540 -1.077) 5.161 33.136 ( 5.830 4.056 2.432) 7.507 33.474 ( -4.383 -6.502 0.433) 7.854 33.609 ( 2.187 2.766 -2.553) 4.354 36.321 ( 4.552 7.733 -10.810) 14.049 36.638 ( 0.098 -15.653 4.597) 16.314 37.307 ( -3.104 0.136 2.143) 3.774 37.705 ( -6.327 5.582 9.008) 12.342 ======================= Grid point 19 (11/35) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.562 ( 5.759 -0.661 0.842) 5.858 1.863 ( -6.941 -6.113 -0.289) 9.254 2.428 ( 10.606 14.837 3.488) 18.569 2.652 ( 22.538 11.425 5.056) 25.769 3.171 ( 3.540 -8.006 24.641) 26.150 3.252 ( -10.960 12.027 2.675) 16.490 3.496 ( -0.001 3.830 6.394) 7.453 3.720 ( 0.483 1.405 -22.459) 22.508 4.157 ( -6.139 6.147 10.874) 13.918 4.268 ( 8.685 -2.710 10.131) 13.616 4.544 ( -9.428 -7.392 4.342) 12.743 4.855 ( 4.842 -4.284 -3.533) 7.368 5.786 ( 9.648 3.557 -12.021) 15.819 6.204 ( 1.327 2.686 -14.338) 14.648 6.867 ( -12.497 14.843 12.460) 23.060 7.005 ( 17.070 -11.680 8.208) 22.253 7.369 ( -6.038 1.224 27.116) 27.807 7.945 ( 5.936 5.231 18.069) 19.725 8.578 ( -10.368 5.100 -18.321) 21.660 8.911 ( 10.447 -12.447 -7.376) 17.846 9.195 ( -3.265 -5.685 0.716) 6.595 9.385 ( -5.296 -4.239 -7.541) 10.144 9.534 ( -12.421 -1.732 -6.945) 14.336 9.845 ( -2.626 -4.589 10.133) 11.429 10.049 ( 3.795 7.777 -10.265) 13.426 10.125 ( 1.994 -0.038 -2.954) 3.564 10.462 ( 2.630 0.306 4.183) 4.951 10.613 ( -2.597 -1.530 7.683) 8.253 10.800 ( 8.359 5.131 10.318) 14.235 11.277 ( 2.917 2.746 -11.005) 11.712 11.592 ( 7.281 0.057 -3.378) 8.027 11.700 ( -3.482 2.271 -5.624) 6.994 11.774 ( -4.610 6.012 -4.497) 8.810 11.991 ( -4.758 4.153 -3.367) 7.157 12.122 ( 2.547 -12.646 -3.277) 13.309 12.617 ( -2.130 -3.583 14.847) 15.421 12.938 ( 9.615 10.371 -7.861) 16.180 13.101 ( 6.617 2.532 -9.089) 11.524 13.415 ( 3.502 8.218 -3.660) 9.653 13.616 ( 0.769 1.668 -1.426) 2.325 14.864 ( -0.038 -5.334 11.208) 12.413 15.203 ( -4.069 3.993 -8.882) 10.554 15.669 ( -4.784 -11.135 -19.146) 22.659 16.548 ( -25.419 -21.851 21.060) 39.587 18.821 ( 19.867 13.255 24.197) 33.998 19.970 ( -12.360 10.274 -22.871) 27.954 20.482 ( -2.567 -23.001 -4.478) 23.573 21.296 ( -20.714 -17.992 22.421) 35.433 23.207 ( 12.867 5.124 -5.840) 15.031 23.312 ( 3.667 9.971 -4.113) 11.392 23.436 ( 7.275 6.688 -1.636) 10.016 23.482 ( -0.415 10.551 -9.022) 13.888 23.867 ( 7.434 0.633 -4.143) 8.534 24.093 ( -3.852 6.700 7.066) 10.472 24.180 ( 10.664 -5.865 3.191) 12.582 24.582 ( -8.296 -3.908 -0.983) 9.223 30.513 ( 1.172 1.036 0.243) 1.583 30.517 ( 0.985 1.058 0.075) 1.447 30.562 ( 0.886 1.271 -1.113) 1.908 30.577 ( 0.656 0.362 -0.801) 1.097 31.124 ( 5.064 4.359 13.186) 14.782 31.550 ( -5.069 2.234 -3.147) 6.371 31.628 ( 0.699 -7.366 -2.411) 7.782 31.667 ( -0.354 0.971 -3.637) 3.782 32.907 ( 5.647 3.200 -7.964) 10.274 33.222 ( -1.872 3.852 3.276) 5.392 33.464 ( -0.754 -5.415 2.204) 5.895 33.592 ( -0.874 0.711 -1.991) 2.288 36.303 ( 9.409 9.919 -9.814) 16.829 36.852 ( -1.872 -3.110 15.623) 16.039 37.274 ( -5.242 -3.932 3.752) 7.551 37.508 ( -9.203 -9.785 -4.371) 14.126 ======================= Grid point 20 (12/35) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.617 ( 7.196 -1.620 3.900) 8.344 1.782 ( -7.596 -4.147 3.376) 9.289 2.525 ( 27.982 -2.409 -0.081) 28.085 2.972 ( 1.962 16.189 -5.153) 17.103 3.189 ( 2.194 -8.650 4.483) 9.987 3.403 ( -0.440 12.048 -12.974) 17.711 3.454 ( 0.204 1.262 -4.027) 4.225 3.598 ( -7.786 -4.279 -0.186) 8.886 4.195 ( -7.461 -1.016 0.537) 7.549 4.380 ( 9.132 -8.224 1.294) 12.357 4.514 ( -2.973 -2.252 9.688) 10.381 4.829 ( -8.007 -5.122 8.745) 12.916 5.796 ( 8.722 7.193 -7.700) 13.678 6.022 ( -5.937 9.715 -8.256) 14.063 6.927 ( 13.516 -10.747 5.099) 18.005 7.209 ( -9.346 2.287 3.514) 10.244 7.705 ( 18.880 -8.942 11.106) 23.659 7.974 ( 3.739 -10.561 4.434) 12.049 8.443 ( -17.323 6.139 -12.795) 22.394 8.788 ( -6.904 5.292 7.841) 11.711 9.193 ( -4.039 1.599 -1.314) 4.538 9.289 ( -6.001 -1.782 4.881) 7.938 9.369 ( -9.522 -1.827 -6.565) 11.709 9.908 ( -2.817 -7.749 8.912) 12.141 10.027 ( 6.758 0.247 -5.220) 8.542 10.089 ( 2.229 7.516 -3.354) 8.527 10.607 ( 6.152 -2.477 1.478) 6.794 10.614 ( 1.288 -2.771 4.139) 5.145 10.994 ( 1.174 10.088 -9.938) 14.210 11.178 ( 14.898 -0.278 1.231) 14.951 11.446 ( 4.469 6.275 -4.429) 8.887 11.744 ( -2.396 -1.475 -5.684) 6.343 11.766 ( 2.739 -4.417 4.263) 6.721 11.901 ( -1.490 -0.877 2.076) 2.702 12.103 ( -11.336 8.404 -5.728) 15.229 12.724 ( -5.511 -8.814 10.142) 14.523 12.946 ( 14.648 7.933 -9.759) 19.307 13.050 ( 6.687 10.982 -8.416) 15.367 13.450 ( 7.742 1.314 -3.784) 8.716 13.599 ( -2.976 4.429 -3.992) 6.664 15.004 ( 6.495 1.161 10.570) 12.461 15.087 ( -1.867 -11.306 -3.152) 11.885 15.436 ( -14.153 11.460 -7.714) 19.777 16.527 ( -23.035 -26.058 25.072) 42.875 19.338 ( 16.058 8.173 8.619) 19.974 19.567 ( 7.936 -11.538 -10.515) 17.512 20.360 ( -25.135 6.990 -0.473) 26.093 21.315 ( -21.788 -21.791 21.032) 37.308 23.228 ( 15.570 6.898 -3.625) 17.411 23.330 ( 13.510 3.350 -5.510) 14.970 23.438 ( 1.958 6.805 -9.719) 12.025 23.516 ( 1.031 6.849 -7.878) 10.490 23.849 ( 8.392 10.468 -8.514) 15.890 24.129 ( 6.547 -9.962 7.089) 13.869 24.321 ( -7.196 3.484 6.444) 10.269 24.464 ( -5.706 -2.953 -3.389) 7.264 30.524 ( 1.589 0.470 -0.280) 1.681 30.528 ( 1.508 0.214 -0.389) 1.572 30.561 ( 0.771 1.120 -1.279) 1.867 30.572 ( 0.030 1.203 -1.066) 1.608 31.369 ( 3.711 1.335 7.440) 8.421 31.402 ( 3.505 -9.296 -1.481) 10.045 31.590 ( -6.686 4.135 -1.494) 8.002 31.641 ( -0.616 2.309 -2.908) 3.764 32.881 ( 5.380 7.752 -7.032) 11.768 33.268 ( 5.086 -6.136 3.630) 8.757 33.445 ( -5.830 3.301 -0.798) 6.747 33.575 ( -2.069 -1.562 0.785) 2.709 36.305 ( 9.207 11.380 -11.544) 18.642 36.964 ( 0.270 -10.142 10.820) 14.832 37.314 ( -8.291 -6.001 1.548) 10.352 37.341 ( -8.756 -2.144 6.083) 10.876 ======================= Grid point 82 (13/35) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.765 ( 6.920 6.920 6.920) 11.986 1.765 ( 6.920 6.920 6.920) 11.986 2.326 ( 6.643 6.643 6.643) 11.506 2.525 ( 2.856 2.856 2.856) 4.947 2.525 ( 2.856 2.856 2.856) 4.947 2.697 ( 15.105 15.105 15.105) 26.162 3.639 ( 3.482 3.482 3.482) 6.031 3.639 ( 3.482 3.482 3.482) 6.031 3.914 ( 7.225 7.225 7.225) 12.514 4.410 ( -5.170 -5.170 -5.170) 8.955 4.410 ( -5.170 -5.170 -5.170) 8.955 4.731 ( 13.415 13.415 13.415) 23.236 6.241 ( 8.636 8.636 8.636) 14.958 6.241 ( 8.636 8.636 8.636) 14.958 6.765 ( 7.789 7.789 7.789) 13.490 6.866 ( -11.658 -11.658 -11.658) 20.193 6.866 ( -11.658 -11.658 -11.658) 20.193 7.350 ( 12.977 12.977 12.977) 22.477 9.077 ( -0.852 -0.852 -0.852) 1.476 9.077 ( -0.852 -0.852 -0.852) 1.476 9.109 ( -0.522 -0.522 -0.522) 0.905 9.435 ( 0.582 0.582 0.582) 1.009 9.667 ( 1.617 1.617 1.617) 2.801 9.667 ( 1.617 1.617 1.617) 2.801 10.295 ( -2.693 -2.693 -2.693) 4.664 10.295 ( -2.693 -2.693 -2.693) 4.664 10.469 ( 5.163 5.163 5.163) 8.943 10.498 ( -8.309 -8.309 -8.309) 14.391 10.498 ( -8.309 -8.309 -8.309) 14.391 11.254 ( 6.271 6.271 6.271) 10.862 11.783 ( -0.595 -0.595 -0.595) 1.031 11.783 ( -0.595 -0.595 -0.595) 1.031 11.932 ( 5.208 5.208 5.208) 9.020 12.143 ( -2.461 -2.461 -2.461) 4.262 12.143 ( -2.461 -2.461 -2.461) 4.262 12.299 ( -5.203 -5.203 -5.203) 9.012 13.092 ( 2.777 2.777 2.777) 4.811 13.092 ( 2.777 2.777 2.777) 4.811 13.535 ( 2.346 2.346 2.346) 4.064 13.535 ( 2.346 2.346 2.346) 4.064 14.701 ( -2.438 -2.438 -2.438) 4.222 15.498 ( -4.840 -4.840 -4.840) 8.383 16.295 ( -13.388 -13.388 -13.388) 23.189 16.295 ( -13.388 -13.388 -13.388) 23.189 18.185 ( 18.115 18.115 18.115) 31.376 20.649 ( -2.345 -2.345 -2.345) 4.062 20.649 ( -2.345 -2.345 -2.345) 4.062 20.720 ( -8.395 -8.395 -8.395) 14.541 23.345 ( 6.333 6.333 6.333) 10.969 23.374 ( -1.063 -1.063 -1.063) 1.842 23.374 ( -1.063 -1.063 -1.063) 1.842 23.702 ( 1.643 1.643 1.643) 2.846 23.702 ( 1.643 1.643 1.643) 2.846 23.824 ( 4.118 4.118 4.118) 7.133 24.424 ( 0.504 0.504 0.504) 0.873 24.424 ( 0.504 0.504 0.504) 0.873 30.505 ( 0.574 0.574 0.574) 0.994 30.505 ( 0.574 0.574 0.574) 0.994 30.574 ( 0.603 0.603 0.603) 1.045 30.574 ( 0.603 0.603 0.603) 1.045 30.817 ( 6.867 6.867 6.867) 11.894 31.663 ( -1.789 -1.789 -1.789) 3.098 31.663 ( -1.789 -1.789 -1.789) 3.098 31.700 ( 0.277 0.277 0.277) 0.479 33.028 ( -1.080 -1.080 -1.080) 1.871 33.300 ( -0.198 -0.198 -0.198) 0.342 33.300 ( -0.198 -0.198 -0.198) 0.342 33.654 ( 0.177 0.177 0.177) 0.306 36.470 ( 3.783 3.783 3.783) 6.552 36.470 ( 3.783 3.783 3.783) 6.552 37.278 ( -3.121 -3.121 -3.121) 5.406 37.692 ( -7.528 -7.528 -7.528) 13.038 ======================= Grid point 83 (14/35) ======================= q-point: ( 0.25 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.689 ( 16.255 0.532 -4.191) 16.795 1.876 ( 3.471 -6.113 -3.890) 8.034 2.459 ( 20.159 5.279 8.183) 22.388 2.673 ( 9.595 6.121 5.445) 12.617 2.918 ( -16.983 23.888 7.197) 30.180 3.102 ( -3.559 3.500 21.532) 22.103 3.655 ( 7.380 2.161 0.414) 7.701 3.867 ( -3.958 1.023 1.137) 4.243 4.044 ( 12.449 -9.101 0.518) 15.429 4.247 ( -0.092 16.893 5.139) 17.657 4.386 ( -13.458 -5.194 -1.091) 14.467 4.896 ( 2.666 -2.963 -4.778) 6.222 6.086 ( 13.535 -0.864 -12.271) 18.290 6.404 ( 1.505 -17.516 -6.352) 18.692 6.667 ( -1.241 4.220 17.558) 18.101 6.837 ( 1.604 13.928 -2.616) 14.262 7.165 ( -1.935 14.717 18.125) 23.428 7.840 ( 8.517 14.823 14.034) 22.118 8.697 ( 10.015 -17.921 -11.233) 23.402 9.059 ( -17.988 -0.598 -14.638) 23.199 9.121 ( -3.810 -0.626 2.149) 4.419 9.400 ( -5.301 -4.326 -5.265) 8.633 9.569 ( -7.088 -11.077 5.676) 14.323 9.650 ( -10.803 3.447 -6.948) 13.299 10.208 ( 10.102 -4.967 -2.390) 11.507 10.243 ( 9.162 -1.885 -4.037) 10.188 10.402 ( -1.611 4.445 1.643) 5.005 10.475 ( -3.004 5.293 7.258) 9.472 10.758 ( 5.096 12.243 11.397) 17.485 11.426 ( 9.292 4.223 4.850) 11.300 11.551 ( 6.174 -10.489 -11.161) 16.514 11.739 ( -7.041 -0.286 -3.197) 7.738 11.903 ( 0.527 -12.676 -5.391) 13.785 11.967 ( 6.685 -5.439 -2.816) 9.066 12.260 ( -7.372 13.163 0.854) 15.111 12.351 ( -10.477 1.834 7.710) 13.137 13.112 ( 10.439 0.966 0.105) 10.485 13.160 ( 7.694 -0.139 0.164) 7.697 13.557 ( 1.652 3.633 -1.409) 4.232 13.602 ( -0.263 -2.673 3.897) 4.733 14.734 ( -1.958 5.797 3.860) 7.234 15.291 ( 5.361 -11.413 -8.147) 15.012 15.911 ( -16.829 -0.431 -14.367) 22.131 16.029 ( -19.632 -14.081 -1.835) 24.229 18.767 ( 16.184 22.333 20.377) 34.291 20.106 ( 14.446 -27.452 -16.813) 35.284 20.659 ( -18.925 20.717 -18.415) 33.563 20.753 ( -26.231 -14.457 15.505) 33.726 23.311 ( 13.085 1.222 -2.855) 13.448 23.374 ( 8.560 -1.796 1.231) 8.832 23.567 ( 5.800 6.274 5.782) 10.317 23.687 ( 5.221 -7.537 8.469) 12.481 23.766 ( -1.390 9.077 -3.643) 9.879 24.016 ( -0.959 4.883 4.518) 6.721 24.294 ( 4.747 -0.274 -4.699) 6.684 24.494 ( -7.888 -2.414 0.767) 8.285 30.519 ( 1.517 0.540 0.504) 1.688 30.524 ( 1.181 0.541 0.555) 1.413 30.583 ( 0.573 -0.151 0.426) 0.730 30.586 ( 0.272 0.446 -0.092) 0.530 31.058 ( 5.488 9.312 9.099) 14.129 31.545 ( 2.861 -6.624 -4.540) 8.525 31.647 ( -3.896 1.242 -1.491) 4.353 31.688 ( -2.919 -1.414 -0.613) 3.301 33.028 ( 3.637 2.442 0.020) 4.381 33.200 ( 5.780 -5.943 -1.181) 8.374 33.401 ( -6.527 5.260 2.386) 8.715 33.613 ( -1.837 -2.924 -2.308) 4.154 36.548 ( 5.989 2.611 4.471) 7.917 36.623 ( 4.546 4.673 2.559) 7.004 37.204 ( -7.392 -1.284 -0.861) 7.552 37.463 ( -9.126 -7.688 -7.861) 14.289 ======================= Grid point 84 (15/35) ======================= q-point: ( 0.38 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.721 ( 13.412 -5.653 -2.057) 14.699 1.721 ( 13.412 5.653 2.057) 14.699 2.653 ( 16.330 4.988 -14.551) 22.434 2.653 ( 16.330 -4.988 14.551) 22.434 3.317 ( -11.265 -14.428 3.289) 18.598 3.317 ( -11.265 14.428 -3.289) 18.598 3.658 ( -8.180 -4.191 -0.832) 9.229 3.658 ( -8.180 4.191 0.832) 9.229 4.202 ( 3.147 -4.691 -11.340) 12.669 4.202 ( 3.147 4.691 11.340) 12.669 4.616 ( 0.217 -11.104 -12.806) 16.951 4.616 ( 0.217 11.104 12.806) 16.951 6.104 ( 7.408 -8.203 -5.909) 12.533 6.104 ( 7.408 8.203 5.909) 12.533 6.889 ( -2.178 6.349 -12.822) 14.473 6.889 ( -2.178 -6.349 12.822) 14.473 7.747 ( 13.021 -19.940 -18.929) 30.422 7.747 ( 13.021 19.940 18.929) 30.422 8.690 ( -12.705 -8.455 -18.802) 24.216 8.690 ( -12.705 8.455 18.802) 24.216 9.208 ( -5.173 -4.975 -5.953) 9.325 9.208 ( -5.173 4.975 5.953) 9.325 9.595 ( -12.552 8.713 -12.890) 19.991 9.595 ( -12.552 -8.713 12.890) 19.991 10.168 ( 11.374 1.319 -3.833) 12.075 10.168 ( 11.374 -1.319 3.833) 12.075 10.540 ( 0.736 -3.480 -2.335) 4.255 10.540 ( 0.736 3.480 2.335) 4.255 11.154 ( 10.167 -15.626 -13.428) 22.975 11.154 ( 10.167 15.626 13.428) 22.975 11.587 ( 3.901 -9.703 -4.674) 11.454 11.587 ( 3.901 9.703 4.674) 11.454 11.845 ( -1.552 -2.240 -6.035) 6.622 11.845 ( -1.552 2.240 6.035) 6.622 12.406 ( -10.460 7.677 -9.977) 16.367 12.406 ( -10.460 -7.677 9.977) 16.367 13.134 ( 12.953 0.700 -2.726) 13.256 13.134 ( 12.953 -0.700 2.726) 13.256 13.591 ( -1.002 1.172 -2.043) 2.560 13.591 ( -1.002 -1.172 2.043) 2.560 14.969 ( 3.398 -12.799 -8.309) 15.633 14.969 ( 3.398 12.799 8.309) 15.633 15.860 ( -19.284 12.428 -14.018) 26.885 15.860 ( -19.284 -12.428 14.018) 26.885 19.428 ( 14.414 -26.166 -20.349) 36.145 19.428 ( 14.414 26.166 20.349) 36.145 20.718 ( -25.213 18.879 -15.056) 34.911 20.718 ( -25.213 -18.879 15.056) 34.911 23.331 ( 15.299 -3.221 -0.430) 15.640 23.331 ( 15.299 3.221 0.430) 15.640 23.676 ( 1.776 -1.321 -3.062) 3.779 23.676 ( 1.776 1.321 3.062) 3.779 23.936 ( 5.263 -8.082 -6.299) 11.519 23.936 ( 5.263 8.082 6.299) 11.519 24.388 ( -6.175 -8.308 -2.876) 10.743 24.388 ( -6.175 8.308 2.876) 10.743 30.531 ( 1.839 -0.207 -0.090) 1.853 30.531 ( 1.839 0.207 0.090) 1.853 30.586 ( 0.107 0.169 -0.393) 0.441 30.586 ( 0.107 -0.169 0.393) 0.441 31.330 ( 4.441 -9.234 -8.270) 13.167 31.330 ( 4.441 9.234 8.270) 13.167 31.658 ( -3.931 -1.655 0.030) 4.265 31.658 ( -3.931 1.655 -0.030) 4.265 33.097 ( 5.694 -2.788 -3.030) 7.027 33.097 ( 5.694 2.788 3.030) 7.027 33.515 ( -4.864 -4.615 -2.929) 7.316 33.515 ( -4.864 4.615 2.929) 7.316 36.644 ( 6.495 7.313 -10.372) 14.256 36.644 ( 6.495 -7.313 10.372) 14.256 37.263 ( -9.962 -4.705 -5.483) 12.306 37.263 ( -9.962 4.705 5.483) 12.306 ======================= Grid point 89 (16/35) ======================= q-point: (-0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.119 ( 36.956 0.000 0.000) 36.956 1.189 ( 28.081 0.000 0.000) 28.081 1.817 ( 47.983 0.000 0.000) 47.983 2.160 ( -17.689 -0.000 -0.000) 17.689 2.639 ( -1.422 -0.000 -0.000) 1.422 2.835 ( 21.337 0.000 0.000) 21.337 3.456 ( -10.513 -0.000 -0.000) 10.513 3.613 ( -0.576 -0.000 -0.000) 0.576 3.977 ( 4.425 0.000 0.000) 4.425 4.081 ( 7.050 0.000 0.000) 7.050 4.337 ( -11.479 -0.000 -0.000) 11.479 5.010 ( -8.046 -0.000 -0.000) 8.046 5.380 ( 20.196 0.000 0.000) 20.196 5.917 ( 42.455 0.000 0.000) 42.455 6.145 ( 38.897 0.000 0.000) 38.897 6.812 ( -50.485 -0.000 -0.000) 50.485 7.772 ( -14.479 -0.000 -0.000) 14.479 8.143 ( 0.265 0.000 0.000) 0.265 8.510 ( -3.873 -0.000 -0.000) 3.873 8.595 ( 2.589 0.000 0.000) 2.589 9.267 ( -1.108 -0.000 -0.000) 1.108 9.392 ( 5.804 0.000 0.000) 5.804 9.472 ( 6.673 0.000 0.000) 6.673 9.528 ( 30.413 0.000 0.000) 30.413 10.197 ( -18.937 -0.000 -0.000) 18.937 10.604 ( -5.066 -0.000 -0.000) 5.066 10.657 ( -5.298 -0.000 -0.000) 5.298 10.859 ( -0.307 -0.000 -0.000) 0.307 11.116 ( -6.610 -0.000 -0.000) 6.610 11.127 ( -6.548 -0.000 -0.000) 6.548 11.335 ( -1.870 -0.000 -0.000) 1.870 11.405 ( 4.365 0.000 0.000) 4.365 12.051 ( 21.700 0.000 0.000) 21.700 12.145 ( -20.024 -0.000 -0.000) 20.024 12.508 ( -4.593 -0.000 -0.000) 4.593 12.559 ( -6.343 -0.000 -0.000) 6.343 12.698 ( -5.231 -0.000 -0.000) 5.231 13.118 ( 12.672 0.000 0.000) 12.672 13.260 ( -8.342 -0.000 -0.000) 8.342 13.411 ( 1.889 0.000 0.000) 1.889 14.963 ( 2.290 0.000 0.000) 2.290 15.664 ( -17.795 -0.000 -0.000) 17.795 16.670 ( -24.153 -0.000 -0.000) 24.153 17.124 ( 4.450 0.000 0.000) 4.450 17.421 ( 19.122 0.000 0.000) 19.122 20.674 ( -20.908 -0.000 -0.000) 20.908 20.727 ( 12.291 0.000 0.000) 12.291 20.995 ( 27.573 0.000 0.000) 27.573 23.083 ( -3.459 -0.000 -0.000) 3.459 23.395 ( -13.178 -0.000 -0.000) 13.178 23.508 ( -3.415 -0.000 -0.000) 3.415 23.601 ( -8.000 -0.000 -0.000) 8.000 23.746 ( 2.056 0.000 0.000) 2.056 23.761 ( 12.801 0.000 0.000) 12.801 24.020 ( -12.470 -0.000 -0.000) 12.470 24.562 ( 13.751 0.000 0.000) 13.751 30.475 ( -0.511 -0.000 -0.000) 0.511 30.490 ( -0.284 -0.000 -0.000) 0.284 30.521 ( 0.116 0.000 0.000) 0.116 30.547 ( 0.972 0.000 0.000) 0.972 30.627 ( 8.777 0.000 0.000) 8.777 31.608 ( 0.673 0.000 0.000) 0.673 31.728 ( -2.687 -0.000 -0.000) 2.687 31.777 ( 0.934 0.000 0.000) 0.934 33.156 ( -9.832 -0.000 -0.000) 9.832 33.259 ( -2.825 -0.000 -0.000) 2.825 33.426 ( 0.018 0.000 0.000) 0.018 33.428 ( 6.585 0.000 0.000) 6.585 36.206 ( -5.816 -0.000 -0.000) 5.816 36.500 ( 13.144 0.000 0.000) 13.144 37.381 ( -1.485 -0.000 -0.000) 1.485 38.005 ( -3.769 -0.000 -0.000) 3.769 ======================= Grid point 92 (17/35) ======================= q-point: ( 0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.864 ( 17.272 15.636 -8.085) 24.661 1.914 ( 10.428 11.702 -8.691) 17.923 2.716 ( 1.253 2.267 6.600) 7.090 2.845 ( -9.808 -6.646 13.072) 17.642 3.089 ( 12.254 -3.430 20.805) 24.388 3.250 ( -4.624 9.008 7.055) 12.341 3.567 ( -4.248 -6.954 -13.133) 15.456 3.597 ( -7.281 -6.476 -14.688) 17.627 4.203 ( 3.620 4.988 -3.451) 7.064 4.376 ( -1.180 10.296 11.883) 15.767 4.408 ( 7.396 -5.332 9.564) 13.214 4.730 ( -8.147 -8.203 -10.200) 15.418 6.113 ( 15.640 13.501 -11.179) 23.492 6.264 ( 3.970 5.523 -15.169) 16.624 6.798 ( -6.809 -2.489 14.196) 15.940 6.910 ( -8.632 -12.520 11.901) 19.310 7.685 ( 19.672 19.751 23.699) 36.589 8.097 ( 5.297 3.777 1.669) 6.717 8.437 ( -9.716 -3.265 -20.011) 22.484 8.674 ( -10.182 -16.031 -4.455) 19.507 9.128 ( 0.003 0.554 4.151) 4.188 9.272 ( 1.367 -7.180 -5.614) 9.216 9.315 ( -9.654 0.494 -9.600) 13.624 9.580 ( -11.923 -13.079 11.746) 21.241 10.259 ( 7.245 8.610 -6.216) 12.855 10.282 ( 7.479 6.077 -7.041) 11.934 10.520 ( 1.060 0.568 8.508) 8.593 10.562 ( -2.415 -1.871 7.074) 7.705 11.110 ( 13.116 12.430 10.911) 21.109 11.385 ( 1.990 4.400 -10.711) 11.750 11.567 ( -2.121 -8.220 -3.628) 9.232 11.639 ( -5.294 -2.039 -1.782) 5.946 11.796 ( 3.696 6.002 3.839) 8.026 12.045 ( 1.094 3.107 -9.788) 10.327 12.055 ( 1.704 -1.455 -6.820) 7.179 12.417 ( -10.074 -10.220 14.740) 20.572 13.229 ( 9.182 9.568 -3.515) 13.720 13.271 ( 6.954 6.300 -2.973) 9.843 13.538 ( 1.290 1.001 -1.536) 2.242 13.593 ( -3.159 -2.405 -0.348) 3.986 14.912 ( 7.587 6.211 13.386) 16.593 15.207 ( -1.084 2.498 -11.185) 11.512 15.439 ( -5.617 -8.735 -17.338) 20.210 15.859 ( -22.831 -22.008 17.778) 36.355 19.357 ( 20.709 19.036 22.052) 35.742 19.943 ( -4.741 3.966 -24.598) 25.363 20.161 ( -4.459 -12.742 -13.154) 18.848 20.659 ( -23.630 -22.439 21.128) 38.837 23.465 ( 9.196 7.183 -0.155) 11.670 23.507 ( 5.207 6.582 2.209) 8.679 23.632 ( 3.908 5.285 -9.864) 11.853 23.655 ( 4.693 4.869 -7.191) 9.871 23.938 ( 4.446 3.175 13.189) 14.276 24.128 ( -2.806 2.524 6.301) 7.344 24.204 ( 2.961 -3.838 -9.148) 10.353 24.384 ( -8.201 -6.360 0.385) 10.385 30.547 ( 1.236 1.090 0.237) 1.665 30.549 ( 1.015 1.156 0.232) 1.556 30.583 ( 0.189 0.325 -0.634) 0.737 30.586 ( 0.079 -0.051 -0.485) 0.494 31.298 ( 6.960 6.697 10.023) 13.920 31.507 ( -2.529 0.278 -4.938) 5.555 31.543 ( -0.832 -3.701 -4.910) 6.205 31.637 ( -2.980 -2.665 1.033) 4.129 33.083 ( 7.644 6.968 -5.391) 11.664 33.261 ( 0.480 2.687 3.303) 4.285 33.379 ( -1.493 -3.573 2.562) 4.643 33.513 ( -5.415 -4.855 -2.001) 7.543 36.607 ( 10.644 10.827 -8.286) 17.296 36.826 ( 1.298 0.892 10.751) 10.866 37.104 ( -6.811 -6.355 4.429) 10.315 37.221 ( -9.807 -10.041 -5.040) 14.913 ======================= Grid point 96 (18/35) ======================= q-point: (-0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.620 ( 15.453 -7.208 0.000) 17.051 1.808 ( 11.853 -39.766 0.000) 41.495 2.087 ( 12.865 2.962 0.000) 13.202 2.126 ( 6.888 19.041 -0.000) 20.249 2.493 ( 3.537 5.511 -0.000) 6.549 3.319 ( 32.695 -0.236 0.000) 32.696 3.347 ( -6.937 -2.763 -0.000) 7.467 3.843 ( 14.140 -13.212 0.000) 19.352 3.914 ( -16.413 2.576 -0.000) 16.614 4.011 ( 11.348 5.971 0.000) 12.823 4.532 ( 16.706 -9.738 0.000) 19.337 4.825 ( -4.562 7.502 -0.000) 8.780 5.843 ( 15.561 -19.834 0.000) 25.209 6.129 ( -43.493 -4.799 -0.000) 43.757 6.487 ( 27.842 7.058 0.000) 28.723 6.782 ( 33.466 -13.501 0.000) 36.087 7.352 ( -5.256 20.672 -0.000) 21.330 8.049 ( 0.730 12.766 -0.000) 12.787 8.428 ( -4.041 1.402 -0.000) 4.277 8.842 ( -1.039 -21.719 0.000) 21.744 9.316 ( -1.062 -8.672 0.000) 8.737 9.415 ( 5.243 6.071 -0.000) 8.022 9.637 ( 6.021 -6.764 0.000) 9.056 9.810 ( 2.861 5.090 -0.000) 5.839 9.967 ( -9.600 -4.362 -0.000) 10.544 10.458 ( -3.937 11.577 -0.000) 12.228 10.533 ( -7.331 0.435 -0.000) 7.344 10.699 ( -5.497 12.160 -0.000) 13.345 11.051 ( 3.165 0.533 0.000) 3.209 11.124 ( 2.235 -2.561 0.000) 3.399 11.252 ( -0.327 5.769 -0.000) 5.779 11.649 ( 4.120 -14.839 0.000) 15.400 11.825 ( -22.481 0.243 -0.000) 22.482 12.274 ( -10.691 13.512 -0.000) 17.230 12.368 ( 21.658 -0.175 0.000) 21.659 12.469 ( -4.052 -3.309 -0.000) 5.231 12.707 ( -10.393 -9.912 -0.000) 14.362 13.201 ( -13.799 -12.407 -0.000) 18.557 13.204 ( 5.651 8.523 -0.000) 10.226 13.474 ( 3.670 -4.277 0.000) 5.636 14.969 ( 4.963 4.502 0.000) 6.701 15.373 ( -16.522 3.836 -0.000) 16.962 16.290 ( -25.504 1.273 -0.000) 25.536 17.011 ( 14.418 25.407 -0.000) 29.212 17.939 ( 24.847 -19.388 0.000) 31.516 20.235 ( -20.877 13.294 -0.000) 24.750 20.946 ( 8.197 -5.122 0.000) 9.665 21.393 ( 27.376 5.688 0.000) 27.961 23.038 ( -6.835 -4.364 -0.000) 8.110 23.235 ( -11.288 -0.534 -0.000) 11.300 23.385 ( -7.396 6.044 -0.000) 9.551 23.397 ( -5.638 2.819 -0.000) 6.304 23.913 ( -16.014 -11.155 -0.000) 19.517 23.914 ( 8.320 -6.104 0.000) 10.319 23.954 ( 10.954 -4.952 0.000) 12.021 24.691 ( 7.178 4.235 0.000) 8.334 30.476 ( -0.072 -0.638 0.000) 0.642 30.491 ( -0.173 -0.496 0.000) 0.525 30.527 ( -0.248 -0.981 0.000) 1.012 30.563 ( 0.166 -0.819 0.000) 0.836 30.805 ( 12.475 -2.809 0.000) 12.788 31.599 ( -1.642 2.539 -0.000) 3.024 31.677 ( -3.375 -0.951 -0.000) 3.506 31.784 ( 0.562 0.667 -0.000) 0.872 33.014 ( -11.996 -2.711 -0.000) 12.298 33.153 ( 0.873 7.137 -0.000) 7.191 33.504 ( -1.821 -7.078 0.000) 7.308 33.519 ( 6.319 0.739 0.000) 6.362 36.150 ( -8.342 -6.491 -0.000) 10.570 36.703 ( 16.954 2.837 0.000) 17.189 37.356 ( 0.037 1.649 -0.000) 1.650 37.882 ( -4.705 7.243 -0.000) 8.637 ======================= Grid point 97 (19/35) ======================= q-point: (-0.12 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.478 ( 17.002 0.000 -6.584) 18.233 1.525 ( 10.063 0.000 6.166) 11.801 2.018 ( 6.653 0.000 -3.744) 7.634 2.520 ( -6.082 -0.000 -1.046) 6.171 2.620 ( 18.569 -0.000 29.431) 34.800 3.310 ( 41.192 0.000 -0.117) 41.192 3.405 ( -3.172 -0.000 8.679) 9.241 3.637 ( 4.179 0.000 -8.359) 9.346 3.927 ( -11.277 -0.000 -4.181) 12.027 4.102 ( 11.134 0.000 5.407) 12.378 4.472 ( 13.956 0.000 3.440) 14.373 4.868 ( -2.557 0.000 -2.608) 3.652 5.706 ( 2.146 0.000 1.953) 2.902 6.139 ( -31.777 -0.000 8.457) 32.883 6.480 ( 28.793 0.000 -1.567) 28.836 6.908 ( 36.642 0.000 23.342) 43.445 7.535 ( -18.026 -0.000 -2.665) 18.222 7.696 ( 9.139 0.000 -36.838) 37.955 8.604 ( 2.531 0.000 -4.948) 5.558 8.854 ( -9.768 -0.000 31.515) 32.994 9.245 ( -1.229 -0.000 0.096) 1.233 9.497 ( 9.511 0.000 -1.446) 9.620 9.551 ( 2.614 0.000 2.078) 3.339 9.853 ( 10.690 0.000 -0.624) 10.709 9.944 ( -17.078 -0.000 2.464) 17.255 10.504 ( -8.888 -0.000 -5.027) 10.211 10.549 ( 0.143 0.000 0.031) 0.146 10.668 ( 3.762 0.000 -19.940) 20.291 10.855 ( -14.650 -0.000 -4.998) 15.479 11.166 ( 4.044 0.000 0.683) 4.101 11.465 ( 10.537 0.000 -5.195) 11.748 11.605 ( -0.594 -0.000 27.748) 27.755 11.834 ( -22.944 -0.000 0.570) 22.951 12.256 ( 7.882 0.000 -8.739) 11.768 12.312 ( -3.490 0.000 -13.647) 14.086 12.501 ( 1.035 -0.000 6.102) 6.190 12.682 ( -8.859 -0.000 7.777) 11.789 13.092 ( -10.083 -0.000 -1.209) 10.156 13.319 ( 6.093 0.000 4.533) 7.594 13.497 ( -0.798 -0.000 8.425) 8.463 14.935 ( 3.714 0.000 -8.258) 9.055 15.405 ( -14.909 -0.000 -0.155) 14.910 16.228 ( -23.792 -0.000 -8.562) 25.285 17.127 ( 13.021 0.000 -16.670) 21.153 17.851 ( 22.401 0.000 13.922) 26.375 20.419 ( -21.571 -0.000 8.287) 23.108 20.755 ( 9.499 0.000 -18.549) 20.840 21.402 ( 27.381 0.000 -2.714) 27.515 23.044 ( -6.186 -0.000 3.926) 7.327 23.215 ( -9.709 -0.000 -1.186) 9.781 23.484 ( -4.503 -0.000 5.213) 6.889 23.559 ( -9.573 -0.000 11.112) 14.667 23.648 ( -1.051 0.000 -9.313) 9.372 23.941 ( -9.905 -0.000 8.388) 12.979 23.947 ( 13.503 0.000 -0.700) 13.521 24.711 ( 7.796 0.000 -1.804) 8.002 30.478 ( -0.107 -0.000 0.857) 0.864 30.487 ( -0.092 -0.000 0.097) 0.134 30.534 ( -0.386 -0.000 1.592) 1.638 30.560 ( 0.228 -0.000 0.458) 0.512 30.802 ( 12.360 0.000 2.466) 12.604 31.641 ( 0.586 -0.000 2.309) 2.382 31.679 ( -5.418 -0.000 1.466) 5.613 31.740 ( 0.504 0.000 -6.058) 6.078 32.957 ( -9.929 -0.000 -3.274) 10.455 33.242 ( -1.447 -0.000 1.703) 2.235 33.492 ( 5.978 0.000 -3.938) 7.159 33.504 ( -1.196 -0.000 7.910) 8.000 36.156 ( -8.382 -0.000 7.200) 11.050 36.694 ( 16.771 0.000 -3.866) 17.211 37.360 ( 0.387 0.000 -1.174) 1.236 37.881 ( -4.812 0.000 -7.410) 8.835 ======================= Grid point 105 (20/35) ======================= q-point: (-0.38 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.791 ( -7.730 11.917 -0.000) 14.205 1.800 ( 3.538 -2.439 0.000) 4.297 2.237 ( 20.401 18.599 0.000) 27.607 2.537 ( 2.519 -13.139 0.000) 13.379 2.682 ( 17.674 -32.535 0.000) 37.026 3.325 ( -4.770 -4.541 -0.000) 6.586 3.564 ( 5.168 3.704 0.000) 6.358 3.722 ( -10.243 -3.986 -0.000) 10.991 4.088 ( 12.408 5.694 0.000) 13.652 4.249 ( 9.820 -6.676 0.000) 11.874 4.598 ( -4.079 4.379 -0.000) 5.984 4.972 ( 15.338 -1.619 0.000) 15.423 5.786 ( -18.347 -13.817 -0.000) 22.968 6.317 ( 8.500 -15.615 0.000) 17.779 6.414 ( 7.521 25.143 -0.000) 26.244 7.237 ( 15.089 1.650 0.000) 15.179 7.333 ( 2.888 -7.114 0.000) 7.678 7.857 ( 5.400 14.972 -0.000) 15.916 8.442 ( 7.736 -4.010 0.000) 8.714 9.142 ( 4.150 -17.512 0.000) 17.997 9.407 ( -4.199 -1.865 -0.000) 4.595 9.437 ( 2.544 -3.316 0.000) 4.179 9.557 ( -14.418 5.004 -0.000) 15.262 9.808 ( 8.778 -1.991 0.000) 9.001 9.871 ( -24.470 4.391 -0.000) 24.861 10.163 ( 8.056 10.354 -0.000) 13.119 10.476 ( -2.960 -1.556 -0.000) 3.344 10.638 ( 6.340 3.966 0.000) 7.478 10.980 ( -0.669 8.910 -0.000) 8.935 11.141 ( -3.763 2.985 -0.000) 4.803 11.324 ( 8.822 -6.040 0.000) 10.692 11.506 ( -21.236 -1.949 -0.000) 21.326 11.886 ( 5.187 -7.021 0.000) 8.729 11.964 ( -6.462 7.314 -0.000) 9.760 12.467 ( -3.338 -4.824 0.000) 5.866 12.641 ( -16.098 -7.081 -0.000) 17.587 12.678 ( 14.321 -3.054 0.000) 14.643 13.084 ( -0.045 11.168 -0.000) 11.168 13.209 ( -13.418 -16.843 0.000) 21.534 13.594 ( 2.178 -4.448 0.000) 4.953 15.016 ( 9.624 3.075 0.000) 10.104 15.094 ( -10.354 6.404 -0.000) 12.174 15.916 ( -23.330 -0.629 -0.000) 23.339 16.905 ( 25.319 27.841 -0.000) 37.632 18.648 ( 30.186 -21.047 0.000) 36.799 19.688 ( -22.571 17.490 -0.000) 28.555 21.026 ( -4.684 -0.917 -0.000) 4.773 21.625 ( 25.451 14.916 0.000) 29.500 23.009 ( -5.730 -4.009 -0.000) 6.993 23.037 ( -8.593 2.899 -0.000) 9.069 23.332 ( -6.777 -7.638 0.000) 10.211 23.364 ( -1.433 -8.385 0.000) 8.507 23.827 ( -17.304 -10.195 -0.000) 20.084 24.025 ( 8.887 6.544 0.000) 11.037 24.271 ( 9.298 -13.606 0.000) 16.479 24.638 ( -1.701 8.264 -0.000) 8.438 30.487 ( 0.213 -0.569 0.000) 0.608 30.495 ( -0.132 -0.274 0.000) 0.304 30.540 ( -0.787 -1.665 0.000) 1.841 30.572 ( -0.757 -1.048 0.000) 1.293 31.065 ( 14.626 -4.804 0.000) 15.395 31.492 ( -3.475 6.152 -0.000) 7.066 31.639 ( -5.517 -2.013 -0.000) 5.873 31.772 ( -0.277 1.260 -0.000) 1.290 32.888 ( -11.781 -4.208 -0.000) 12.510 33.118 ( 6.064 4.327 0.000) 7.450 33.544 ( -3.218 -3.500 0.000) 4.755 33.586 ( 3.681 0.343 0.000) 3.697 36.145 ( -10.540 -11.310 0.000) 15.460 36.892 ( 17.525 7.301 0.000) 18.985 37.352 ( 3.215 1.023 0.000) 3.374 37.682 ( -4.332 9.988 -0.000) 10.887 ======================= Grid point 106 (21/35) ======================= q-point: (-0.25 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.672 ( 12.259 1.020 -11.823) 17.061 1.901 ( 1.487 -28.602 1.744) 28.694 2.198 ( 10.982 1.727 2.722) 11.445 2.273 ( 0.080 9.990 3.741) 10.668 2.897 ( 11.976 -3.552 22.582) 25.807 3.319 ( -1.111 -0.780 2.532) 2.873 3.561 ( -10.471 -0.602 -7.309) 12.783 3.702 ( 6.738 10.729 1.246) 12.731 4.123 ( 17.711 -8.473 3.704) 19.979 4.247 ( 15.428 5.628 2.381) 16.594 4.605 ( -1.650 -4.843 -0.017) 5.116 4.871 ( 5.681 -1.614 -7.047) 9.194 5.645 ( -7.798 -7.443 2.589) 11.086 6.092 ( 8.075 -6.722 1.091) 10.563 6.777 ( 4.790 0.093 1.240) 4.948 7.114 ( -7.648 8.553 -3.000) 11.859 7.431 ( 26.152 4.324 10.463) 28.498 7.914 ( 18.774 -0.242 -14.489) 23.716 8.584 ( -8.636 8.257 13.067) 17.706 8.811 ( -0.109 -15.897 -4.252) 16.456 9.282 ( -1.562 -4.137 -2.844) 5.257 9.504 ( 2.229 2.850 3.660) 5.146 9.575 ( -11.651 3.281 -5.307) 13.216 9.800 ( 0.522 -4.332 5.011) 6.644 9.912 ( -3.178 -2.840 6.141) 7.475 10.346 ( -3.705 13.166 -8.192) 15.943 10.480 ( -1.298 4.580 -0.445) 4.781 10.672 ( -0.711 0.273 -0.056) 0.764 10.787 ( 6.040 -2.157 -16.870) 18.048 11.236 ( 0.065 -2.921 -1.641) 3.351 11.478 ( -15.680 -0.274 7.203) 17.258 11.551 ( -8.037 2.658 20.422) 22.107 11.722 ( 9.007 -7.583 -3.191) 12.199 12.087 ( -10.950 8.439 -0.642) 13.839 12.294 ( -2.423 -1.546 -12.388) 12.717 12.585 ( -4.587 -5.743 4.173) 8.452 12.696 ( 7.738 -3.170 5.550) 10.036 12.972 ( -14.595 -10.111 -0.052) 17.755 13.308 ( -0.305 6.953 6.923) 9.817 13.530 ( -0.930 -5.489 3.091) 6.368 14.989 ( 6.623 1.454 -7.315) 9.974 15.202 ( -8.942 3.285 3.362) 10.102 15.873 ( -20.862 2.960 -7.762) 22.455 17.192 ( 23.572 23.049 -14.937) 36.195 18.383 ( 26.841 -18.910 7.280) 33.630 20.008 ( -19.910 12.584 9.151) 25.268 20.854 ( 1.959 1.392 -20.654) 20.793 21.726 ( 24.677 9.129 -8.395) 27.618 22.980 ( -7.627 -6.047 5.308) 11.086 23.134 ( -8.853 -3.435 5.601) 11.025 23.318 ( -4.521 3.583 4.863) 7.544 23.374 ( -6.572 3.477 7.658) 10.673 23.669 ( -16.087 -12.820 2.142) 20.682 24.028 ( 5.954 -12.722 0.138) 14.047 24.112 ( 10.591 1.892 0.042) 10.759 24.729 ( -0.259 5.339 -1.949) 5.690 30.485 ( 0.203 -0.717 0.842) 1.125 30.492 ( -0.098 -0.741 0.428) 0.862 30.530 ( -0.786 -0.649 1.143) 1.532 30.561 ( -0.793 -0.648 0.373) 1.089 31.024 ( 15.014 -2.466 1.806) 15.322 31.567 ( -6.009 1.490 2.295) 6.602 31.643 ( -1.815 0.885 1.505) 2.518 31.738 ( -0.802 0.290 -6.106) 6.165 32.827 ( -10.401 -2.861 -0.528) 10.801 33.212 ( 2.997 3.509 2.681) 5.337 33.515 ( -1.710 -2.342 3.181) 4.304 33.561 ( 3.151 -0.250 -2.944) 4.319 36.063 ( -10.192 -5.938 6.473) 13.455 36.939 ( 17.927 2.085 -3.475) 18.379 37.368 ( 3.362 2.557 -1.223) 4.397 37.757 ( -4.648 6.558 -7.012) 10.667 ======================= Grid point 107 (22/35) ======================= q-point: (-0.12 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.610 ( 16.337 0.000 -4.614) 16.976 1.650 ( -3.307 -0.000 4.667) 5.720 2.100 ( 11.657 0.000 -6.707) 13.449 2.545 ( 5.484 0.000 3.378) 6.441 3.113 ( 5.578 -0.000 15.336) 16.319 3.439 ( -15.639 -0.000 3.315) 15.987 3.480 ( -5.559 -0.000 14.203) 15.252 3.842 ( 2.386 0.000 -6.603) 7.021 4.035 ( 43.410 0.000 2.088) 43.461 4.428 ( -17.401 -0.000 -5.930) 18.384 4.486 ( 19.265 0.000 12.694) 23.071 4.741 ( -7.614 0.000 -12.123) 14.316 5.659 ( 5.455 -0.000 7.309) 9.121 6.205 ( -2.228 -0.000 16.704) 16.852 6.573 ( 3.135 0.000 -14.564) 14.898 7.219 ( -15.907 -0.000 0.689) 15.922 7.541 ( 24.185 0.000 -24.701) 34.569 7.805 ( 30.706 0.000 21.104) 37.259 8.510 ( 1.515 0.000 -6.824) 6.991 8.941 ( -20.254 -0.000 10.902) 23.002 9.250 ( 2.116 0.000 0.681) 2.222 9.547 ( -0.822 -0.000 -0.336) 0.888 9.619 ( -8.313 -0.000 10.448) 13.352 9.784 ( -4.607 -0.000 -4.580) 6.496 9.971 ( 8.121 0.000 4.217) 9.150 10.267 ( -5.123 0.000 -13.901) 14.815 10.463 ( -3.115 0.000 -7.993) 8.579 10.611 ( 7.529 0.000 -1.994) 7.789 10.692 ( -0.205 -0.000 3.278) 3.285 11.220 ( 0.343 -0.000 2.928) 2.948 11.366 ( -15.323 -0.000 -10.565) 18.612 11.658 ( -0.087 -0.000 2.575) 2.576 11.973 ( -4.001 -0.000 16.605) 17.080 12.072 ( 2.106 0.000 -15.309) 15.453 12.162 ( -3.587 -0.000 6.586) 7.499 12.631 ( -11.864 -0.000 5.836) 13.222 12.707 ( 12.603 0.000 2.575) 12.864 12.936 ( -11.752 -0.000 3.088) 12.151 13.404 ( -1.838 -0.000 1.572) 2.418 13.599 ( -3.230 -0.000 8.799) 9.373 14.875 ( 5.611 0.000 -7.675) 9.507 15.254 ( -4.931 -0.000 -1.093) 5.051 15.806 ( -19.424 -0.000 -2.722) 19.614 17.037 ( 20.897 0.000 -28.552) 35.382 18.436 ( 22.981 0.000 19.274) 29.994 20.087 ( -20.020 -0.000 -16.970) 26.245 20.685 ( 3.491 0.000 2.438) 4.258 21.662 ( 21.477 0.000 -11.293) 24.265 22.995 ( -5.735 -0.000 1.543) 5.939 23.076 ( -5.807 -0.000 -1.995) 6.140 23.525 ( -8.677 -0.000 1.581) 8.819 23.527 ( -6.309 -0.000 9.222) 11.174 23.610 ( -8.710 -0.000 13.388) 15.972 23.937 ( 1.092 0.000 0.903) 1.417 24.157 ( 11.853 0.000 4.684) 12.745 24.723 ( -0.308 0.000 -4.534) 4.545 30.490 ( 0.048 -0.000 0.269) 0.273 30.491 ( 0.087 -0.000 0.673) 0.679 30.548 ( -1.074 -0.000 1.679) 1.993 30.567 ( -0.574 -0.000 0.953) 1.113 31.049 ( 13.859 0.000 4.229) 14.490 31.590 ( -2.201 0.000 -10.279) 10.512 31.622 ( -7.062 -0.000 3.862) 8.049 31.701 ( 0.955 -0.000 1.607) 1.870 32.817 ( -7.870 -0.000 2.645) 8.303 33.242 ( 0.900 0.000 -2.402) 2.565 33.502 ( 2.658 0.000 -2.240) 3.476 33.584 ( -1.176 -0.000 5.004) 5.141 36.157 ( -11.045 -0.000 11.692) 16.085 36.864 ( 17.428 0.000 -7.740) 19.070 37.379 ( 4.535 0.000 -0.491) 4.562 37.671 ( -5.012 0.000 -10.481) 11.618 ======================= Grid point 112 (23/35) ======================= q-point: (-0.50 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.643 ( -4.367 -2.813 -0.000) 5.195 1.791 ( 3.366 12.001 -0.000) 12.464 2.167 ( 10.933 16.893 -0.000) 20.123 2.627 ( 11.280 10.296 0.000) 15.273 3.291 ( -6.419 -0.952 -0.000) 6.489 3.425 ( -13.987 -18.112 0.000) 22.884 3.518 ( -3.690 -36.505 0.000) 36.691 3.631 ( -14.533 -5.135 -0.000) 15.414 4.119 ( 12.977 7.432 0.000) 14.955 4.476 ( 12.949 -3.144 0.000) 13.326 4.483 ( 2.818 16.002 -0.000) 16.248 4.910 ( -1.306 21.735 -0.000) 21.774 5.812 ( -4.748 -3.798 -0.000) 6.080 6.369 ( 14.757 3.534 0.000) 15.174 6.424 ( -11.032 -0.838 -0.000) 11.064 7.173 ( -19.422 -9.926 -0.000) 21.811 7.495 ( 27.358 18.705 0.000) 33.141 7.919 ( 20.442 3.383 0.000) 20.720 8.706 ( 2.551 -16.739 0.000) 16.933 8.948 ( -28.449 21.409 -0.000) 35.604 9.369 ( -5.169 8.543 -0.000) 9.985 9.518 ( 14.107 -11.513 0.000) 18.209 9.556 ( -9.485 -4.709 -0.000) 10.590 9.567 ( -2.324 -12.342 0.000) 12.559 9.984 ( 13.757 -1.267 0.000) 13.815 10.162 ( -0.006 8.276 -0.000) 8.276 10.441 ( -5.047 -1.464 -0.000) 5.256 10.662 ( 5.088 5.725 -0.000) 7.659 10.901 ( -10.042 11.016 -0.000) 14.906 10.996 ( 6.554 -10.321 0.000) 12.226 11.298 ( -11.964 -3.142 -0.000) 12.370 11.569 ( 8.394 -6.802 0.000) 10.804 11.921 ( 0.159 -5.242 0.000) 5.244 11.985 ( 8.444 6.466 0.000) 10.635 12.429 ( -21.752 -2.217 -0.000) 21.865 12.526 ( -4.002 -10.681 0.000) 11.406 12.840 ( -1.502 -7.614 0.000) 7.761 12.908 ( -1.139 11.365 -0.000) 11.422 13.318 ( -2.639 -12.227 0.000) 12.508 13.644 ( -3.937 -3.879 -0.000) 5.527 14.910 ( -0.369 7.103 -0.000) 7.113 15.150 ( 11.044 1.170 0.000) 11.105 15.679 ( -15.958 -9.560 -0.000) 18.603 16.932 ( 31.160 25.672 0.000) 40.373 19.070 ( -22.051 21.287 -0.000) 30.649 19.412 ( 31.031 -20.214 0.000) 37.034 20.867 ( -13.274 1.694 -0.000) 13.381 21.716 ( 19.741 17.868 0.000) 26.626 22.954 ( -2.714 -2.535 -0.000) 3.713 23.002 ( -1.028 -2.856 0.000) 3.035 23.410 ( -6.437 -14.506 0.000) 15.870 23.490 ( -2.911 -10.485 0.000) 10.882 23.710 ( -16.220 -7.908 -0.000) 18.045 23.999 ( 4.131 8.867 -0.000) 9.783 24.422 ( -7.398 10.626 -0.000) 12.948 24.567 ( 7.840 -8.232 0.000) 11.368 30.494 ( -0.260 -0.023 -0.000) 0.261 30.495 ( 0.010 -0.170 0.000) 0.171 30.550 ( -1.261 -1.613 0.000) 2.047 30.572 ( -1.244 -0.976 -0.000) 1.581 31.306 ( -4.177 11.625 -0.000) 12.353 31.353 ( 14.132 -4.669 0.000) 14.883 31.601 ( -6.224 -5.558 -0.000) 8.344 31.741 ( -1.229 1.320 -0.000) 1.803 32.805 ( -8.649 -5.531 -0.000) 10.266 33.183 ( 7.957 2.304 0.000) 8.284 33.524 ( -2.708 -0.448 -0.000) 2.744 33.612 ( -0.461 -0.519 0.000) 0.694 36.159 ( -12.181 -12.804 0.000) 17.672 36.957 ( 12.558 14.390 -0.000) 19.100 37.457 ( 8.833 -3.321 0.000) 9.437 37.490 ( -2.130 8.789 -0.000) 9.044 ======================= Grid point 114 (24/35) ======================= q-point: (-0.38 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.697 ( 5.615 9.794 2.806) 11.633 2.093 ( 7.338 4.952 13.763) 16.365 2.224 ( 9.345 8.599 -15.288) 19.874 2.635 ( 0.196 -33.201 2.332) 33.284 2.989 ( -1.189 -8.159 11.452) 14.111 3.314 ( -20.435 -1.698 1.062) 20.533 3.404 ( -9.682 3.774 6.352) 12.179 3.530 ( -3.972 -7.278 -1.814) 8.487 4.271 ( 0.572 0.574 1.320) 1.549 4.439 ( 25.197 11.486 -3.153) 27.870 4.663 ( 9.085 4.015 4.538) 10.920 5.058 ( 9.108 2.137 -10.025) 13.712 5.701 ( 3.469 0.102 -2.612) 4.343 6.186 ( -4.475 1.685 -17.188) 17.841 6.703 ( 3.594 3.264 18.955) 19.567 7.085 ( -13.178 -14.157 4.338) 19.822 7.726 ( 27.543 10.516 5.291) 29.953 8.035 ( 10.531 8.952 4.460) 14.524 8.502 ( 3.436 -2.985 -7.422) 8.706 9.016 ( -11.394 -5.746 -14.887) 19.608 9.252 ( -8.507 -3.178 -4.861) 10.300 9.349 ( -0.803 -0.273 -3.829) 3.922 9.450 ( -6.437 3.042 0.178) 7.122 9.762 ( -0.581 0.731 14.741) 14.770 9.989 ( 9.477 1.070 0.074) 9.538 10.241 ( 7.170 7.547 -5.104) 11.593 10.458 ( -1.089 -2.807 2.848) 4.144 10.663 ( -1.883 -0.567 0.115) 1.970 10.855 ( -1.570 -1.992 -4.010) 4.745 11.129 ( -8.761 1.020 -2.289) 9.112 11.304 ( -13.164 2.347 13.331) 18.882 11.532 ( 6.212 -7.778 8.895) 13.349 11.871 ( -5.802 2.342 -0.162) 6.259 11.946 ( 5.567 -5.720 -7.583) 11.010 12.248 ( -3.978 2.234 -9.846) 10.851 12.573 ( -11.791 -10.450 13.297) 20.617 12.756 ( -8.196 -6.050 4.394) 11.094 12.991 ( 0.447 0.280 -6.299) 6.321 13.244 ( 1.463 -2.568 10.405) 10.817 13.564 ( -5.811 -5.152 -1.090) 7.842 15.046 ( 1.248 6.844 3.638) 7.851 15.123 ( 8.660 -1.106 -4.004) 9.605 15.556 ( -16.588 0.914 -7.407) 18.190 17.214 ( 30.346 27.638 -15.545) 43.890 19.090 ( 25.104 -19.953 1.386) 32.097 19.504 ( -14.707 17.876 12.623) 26.367 20.752 ( -7.482 4.797 -20.181) 22.051 21.865 ( 21.076 16.805 -12.867) 29.869 22.979 ( -8.503 -5.281 8.923) 13.409 23.040 ( -5.955 -6.747 10.113) 13.537 23.286 ( -3.574 -2.811 5.299) 6.982 23.358 ( -2.079 -9.075 1.955) 9.514 23.590 ( -18.302 -12.176 4.879) 22.517 24.156 ( 7.027 7.231 3.576) 10.699 24.361 ( 7.190 -13.544 -4.194) 15.897 24.561 ( -6.716 9.050 -1.947) 11.437 30.499 ( -0.040 -0.542 0.947) 1.092 30.500 ( 0.047 -0.483 1.036) 1.144 30.530 ( -1.151 -1.334 0.550) 1.846 30.555 ( -1.593 -1.110 0.064) 1.942 31.298 ( 15.104 -3.779 1.064) 15.606 31.463 ( -3.433 4.258 2.621) 6.065 31.560 ( -6.090 0.848 2.109) 6.501 31.710 ( -1.929 0.418 -6.403) 6.701 32.740 ( -8.952 -4.962 1.731) 10.381 33.248 ( 7.233 2.643 3.151) 8.320 33.500 ( -2.783 -0.629 -1.391) 3.174 33.591 ( -0.135 -0.662 -1.479) 1.626 36.028 ( -11.113 -10.320 5.771) 16.227 37.123 ( 15.068 8.170 -1.790) 17.233 37.405 ( 6.966 0.990 -3.026) 7.659 37.580 ( -2.852 8.926 -6.072) 11.166 ======================= Grid point 115 (25/35) ======================= q-point: (-0.25 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.674 ( 7.948 -6.600 -8.459) 13.352 2.003 ( 13.567 -7.695 -2.601) 15.812 2.247 ( 9.926 1.451 -11.868) 15.540 2.582 ( 0.403 -1.632 28.545) 28.595 3.141 ( -14.626 1.987 11.142) 18.494 3.311 ( 9.362 -8.650 -3.307) 13.168 3.367 ( -25.621 3.304 5.730) 26.461 3.576 ( -19.440 -3.879 7.103) 21.057 4.293 ( 2.910 5.132 -5.172) 7.846 4.506 ( 21.401 2.477 -7.239) 22.728 4.699 ( 7.402 1.315 -12.358) 14.465 4.861 ( 20.827 -4.896 3.579) 21.692 5.759 ( 6.759 5.831 -2.454) 9.258 6.106 ( -4.194 11.575 0.916) 12.345 6.781 ( 1.584 -21.550 -4.671) 22.107 6.978 ( -10.093 -2.764 14.283) 17.706 7.836 ( 21.723 5.016 -16.199) 27.558 8.156 ( 12.998 0.643 -4.796) 13.869 8.525 ( -5.906 9.373 8.744) 14.114 8.726 ( 0.172 -6.450 -0.228) 6.457 9.229 ( -2.621 5.280 2.170) 6.281 9.390 ( -6.169 3.828 1.588) 7.432 9.499 ( -10.675 0.188 3.112) 11.120 9.842 ( 2.982 -4.905 -6.514) 8.682 10.043 ( 2.290 6.891 1.830) 7.489 10.202 ( 7.471 1.314 -9.430) 12.103 10.425 ( -1.748 -6.494 4.430) 8.053 10.658 ( 0.589 2.656 -1.781) 3.251 10.872 ( 11.641 -2.719 5.056) 12.979 11.025 ( -19.461 -1.543 -0.969) 19.546 11.307 ( -7.572 -10.975 -0.497) 13.343 11.716 ( -0.478 -5.603 -5.428) 7.815 11.791 ( -7.268 8.092 12.017) 16.208 12.020 ( -4.521 8.116 6.365) 11.262 12.162 ( 7.243 2.952 -7.294) 10.695 12.556 ( -10.070 -12.586 9.562) 18.742 12.783 ( -15.686 -6.110 9.220) 19.194 12.899 ( 11.072 0.320 -1.918) 11.241 13.352 ( -4.072 -1.596 0.517) 4.404 13.536 ( -5.898 -0.232 6.882) 9.067 14.989 ( 8.247 -2.504 -6.741) 10.941 15.205 ( 0.926 3.419 2.202) 4.171 15.515 ( -13.809 5.765 -2.585) 15.186 17.247 ( 27.579 18.632 -28.075) 43.543 18.912 ( 24.437 -14.473 12.484) 31.024 19.760 ( -20.504 3.345 -9.822) 22.980 20.631 ( 2.361 13.278 -4.815) 14.320 21.868 ( 20.034 12.589 -16.065) 28.599 22.948 ( -5.696 -7.493 4.881) 10.602 23.093 ( -8.178 -9.289 4.778) 13.266 23.324 ( -8.462 -0.582 5.619) 10.175 23.410 ( -5.950 1.293 7.464) 9.632 23.540 ( -14.536 -9.441 12.559) 21.405 24.109 ( 8.536 -9.247 -3.509) 13.065 24.304 ( 10.545 3.081 5.494) 12.283 24.621 ( -8.049 5.020 -4.532) 10.513 30.497 ( -0.014 -0.947 0.454) 1.050 30.501 ( 0.076 -1.080 0.601) 1.239 30.533 ( -1.369 -0.414 1.333) 1.955 30.553 ( -1.446 -0.152 1.088) 1.816 31.277 ( 14.124 -2.231 2.266) 14.477 31.516 ( -6.975 -1.224 4.404) 8.340 31.561 ( -3.236 -1.214 -10.358) 10.919 31.676 ( -0.129 5.194 1.927) 5.541 32.726 ( -7.384 -2.813 4.741) 9.215 33.282 ( 4.029 -1.375 -1.983) 4.696 33.494 ( -0.923 2.988 -1.511) 3.473 33.579 ( -0.558 -0.671 2.381) 2.536 36.031 ( -11.416 -5.570 10.378) 16.403 37.108 ( 15.722 0.869 -8.087) 17.702 37.434 ( 7.099 4.620 -0.001) 8.470 37.564 ( -3.346 5.223 -10.064) 11.822 ======================= Grid point 123 (26/35) ======================= q-point: (-0.38 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.960 ( 5.362 1.606 -20.384) 21.139 1.960 ( 12.873 16.629 2.150) 21.139 2.538 ( -12.055 -16.059 -3.960) 20.467 2.538 ( -4.048 -0.044 20.063) 20.467 2.944 ( -13.004 -13.004 13.004) 22.524 2.997 ( -10.392 -10.392 10.392) 17.999 3.504 ( -4.879 -5.619 1.917) 7.685 3.504 ( -3.398 -2.657 6.360) 7.685 4.240 ( 3.606 3.606 -3.606) 6.245 4.737 ( 9.166 7.463 -15.978) 19.875 4.737 ( 12.572 14.275 -5.760) 19.875 5.074 ( 8.927 8.927 -8.927) 15.462 5.816 ( -0.338 -3.694 -13.087) 13.602 5.816 ( 6.375 9.731 7.050) 13.602 6.984 ( -10.908 -12.468 4.671) 17.212 6.984 ( -7.790 -6.230 14.027) 17.212 8.125 ( 4.662 1.317 -18.041) 18.681 8.125 ( 11.352 14.697 2.027) 18.681 8.329 ( 3.634 3.634 -3.634) 6.294 8.809 ( 0.103 0.103 -0.103) 0.179 9.127 ( -1.202 -1.202 1.202) 2.082 9.351 ( -1.972 -2.746 -1.125) 3.563 9.351 ( -0.423 0.351 3.520) 3.563 9.976 ( 0.736 -0.807 -6.908) 6.993 9.976 ( 3.822 5.365 2.350) 6.993 10.244 ( 8.719 8.719 -8.719) 15.102 10.633 ( -8.828 -8.828 8.828) 15.291 10.640 ( -2.638 -2.873 1.702) 4.255 10.640 ( -2.170 -1.936 3.107) 4.255 11.200 ( -7.073 -10.036 -4.779) 13.176 11.200 ( -1.147 1.816 12.999) 13.176 11.723 ( -2.492 -2.492 2.492) 4.316 11.810 ( -4.195 -5.836 -2.368) 7.567 11.810 ( -0.914 0.727 7.476) 7.567 12.195 ( 9.738 9.738 -9.738) 16.867 12.647 ( -14.363 -15.919 8.142) 22.935 12.647 ( -11.253 -9.697 17.474) 22.935 12.968 ( 6.126 6.126 -6.126) 10.610 13.418 ( -5.602 -7.578 -2.305) 9.702 13.418 ( -1.648 0.328 9.555) 9.702 15.164 ( 1.641 0.783 -5.071) 5.387 15.164 ( 3.356 4.214 0.075) 5.387 15.293 ( 0.219 0.219 -0.219) 0.379 17.317 ( 27.352 27.352 -27.352) 47.374 19.418 ( -6.037 -10.121 -10.302) 15.653 19.418 ( 2.133 6.217 14.206) 15.653 20.485 ( 8.707 8.707 -8.707) 15.080 21.916 ( 18.408 18.408 -18.408) 31.883 23.026 ( -10.644 -11.743 6.249) 17.036 23.026 ( -8.447 -7.348 12.841) 17.036 23.337 ( -4.440 -5.109 1.764) 6.995 23.337 ( -3.102 -2.433 5.778) 6.995 23.486 ( -12.710 -12.710 12.710) 22.015 24.352 ( 0.450 -1.301 -7.452) 7.578 24.352 ( 3.951 5.701 3.051) 7.578 24.413 ( -0.999 -0.999 0.999) 1.730 30.511 ( -0.770 -0.876 0.345) 1.216 30.511 ( -0.557 -0.451 0.982) 1.216 30.532 ( -1.285 -1.541 0.260) 2.023 30.532 ( -0.773 -0.516 1.797) 2.023 31.436 ( -2.347 -2.347 2.347) 4.066 31.536 ( -1.018 -1.018 1.018) 1.764 31.541 ( 0.944 -0.768 -7.795) 7.889 31.541 ( 4.370 6.082 2.481) 7.889 32.688 ( -5.417 -5.417 5.417) 9.383 33.396 ( -0.385 -2.083 -6.407) 6.748 33.396 ( 3.011 4.709 3.781) 6.748 33.579 ( -0.784 -0.784 0.784) 1.358 35.988 ( -9.758 -9.758 9.758) 16.901 37.246 ( 8.083 8.083 -8.083) 14.000 37.462 ( 3.992 3.180 -7.241) 8.859 37.462 ( 5.617 6.429 -2.368) 8.859 ======================= Grid point 164 (27/35) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.407 ( -14.030 -14.030 -14.030) 24.300 2.407 ( -14.030 -14.030 -14.030) 24.300 2.407 ( 14.030 14.030 14.030) 24.300 2.407 ( 14.030 14.030 14.030) 24.300 3.352 ( -5.345 -5.345 -5.345) 9.258 3.352 ( -5.438 -5.438 -5.438) 9.419 3.352 ( 1.770 1.770 1.770) 3.065 3.352 ( 9.013 9.013 9.013) 15.612 4.448 ( -10.028 -10.028 -10.028) 17.370 4.448 ( 3.290 3.290 3.290) 5.698 4.448 ( 3.351 3.351 3.351) 5.805 4.448 ( 3.387 3.387 3.387) 5.867 6.540 ( -9.707 -9.707 -9.707) 16.813 6.540 ( -9.707 -9.707 -9.707) 16.813 6.540 ( 9.707 9.707 9.707) 16.813 6.540 ( 9.707 9.707 9.707) 16.813 8.243 ( -7.937 -7.937 -7.937) 13.746 8.243 ( -8.069 -8.069 -8.069) 13.976 8.243 ( 0.165 0.165 0.165) 0.287 8.243 ( 15.840 15.840 15.840) 27.436 9.243 ( -2.984 -2.984 -2.984) 5.168 9.243 ( -2.949 -2.949 -2.949) 5.108 9.243 ( -2.399 -2.399 -2.399) 4.155 9.243 ( 8.332 8.332 8.332) 14.431 10.461 ( -3.712 -3.712 -3.712) 6.429 10.461 ( -3.712 -3.712 -3.712) 6.429 10.461 ( 3.712 3.712 3.712) 6.429 10.461 ( 3.712 3.712 3.712) 6.429 11.448 ( -6.921 -6.921 -6.921) 11.987 11.448 ( -0.580 -0.580 -0.580) 1.004 11.448 ( -0.286 -0.286 -0.286) 0.495 11.448 ( 7.786 7.786 7.786) 13.486 12.071 ( -4.069 -4.069 -4.069) 7.048 12.071 ( -4.056 -4.056 -4.056) 7.026 12.071 ( -4.029 -4.029 -4.029) 6.979 12.071 ( 12.155 12.155 12.155) 21.053 13.461 ( -4.441 -4.441 -4.441) 7.692 13.461 ( -4.441 -4.441 -4.441) 7.692 13.461 ( 4.441 4.441 4.441) 7.692 13.461 ( 4.441 4.441 4.441) 7.692 15.271 ( -7.028 -7.028 -7.028) 12.172 15.271 ( -7.073 -7.073 -7.073) 12.250 15.271 ( -2.347 -2.347 -2.347) 4.065 15.271 ( 16.447 16.447 16.447) 28.487 19.983 ( -8.547 -8.547 -8.547) 14.804 19.983 ( -8.498 -8.498 -8.498) 14.719 19.983 ( -5.184 -5.184 -5.184) 8.979 19.983 ( 22.229 22.229 22.229) 38.502 23.652 ( -2.721 -2.721 -2.721) 4.713 23.652 ( -2.721 -2.721 -2.721) 4.713 23.652 ( 2.721 2.721 2.721) 4.713 23.652 ( 2.721 2.721 2.721) 4.713 24.150 ( -3.715 -3.715 -3.715) 6.435 24.150 ( -3.754 -3.754 -3.754) 6.502 24.150 ( -0.863 -0.863 -0.863) 1.494 24.150 ( 8.332 8.332 8.332) 14.431 30.576 ( -0.517 -0.517 -0.517) 0.896 30.576 ( -0.517 -0.517 -0.517) 0.896 30.576 ( 0.517 0.517 0.517) 0.896 30.576 ( 0.517 0.517 0.517) 0.896 31.499 ( -2.407 -2.407 -2.407) 4.169 31.499 ( -2.024 -2.024 -2.024) 3.505 31.499 ( -1.790 -1.790 -1.790) 3.101 31.499 ( 6.221 6.221 6.221) 10.775 33.314 ( -6.997 -6.997 -6.997) 12.119 33.314 ( 0.617 0.617 0.617) 1.069 33.314 ( 0.896 0.896 0.896) 1.552 33.314 ( 5.484 5.484 5.484) 9.498 36.922 ( -9.618 -9.618 -9.618) 16.659 36.922 ( -1.869 -1.869 -1.869) 3.237 36.922 ( 5.793 5.793 5.793) 10.034 36.922 ( 5.694 5.694 5.694) 9.862 ======================= Grid point 171 (28/35) ======================= q-point: (-0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.561 ( 0.313 0.000 0.000) 0.313 1.803 ( 18.750 0.000 0.000) 18.750 2.218 ( -23.277 -0.000 -0.000) 23.277 2.469 ( 6.239 0.000 0.000) 6.239 2.592 ( 40.184 0.000 0.000) 40.184 3.267 ( 0.037 0.000 0.000) 0.037 3.631 ( -22.134 -0.000 -0.000) 22.134 3.863 ( -5.781 -0.000 -0.000) 5.781 3.929 ( 30.940 0.000 0.000) 30.940 4.253 ( 23.499 0.000 0.000) 23.499 4.592 ( -1.863 -0.000 -0.000) 1.863 4.919 ( 14.107 0.000 0.000) 14.107 5.541 ( -16.302 -0.000 -0.000) 16.302 6.031 ( 19.453 0.000 0.000) 19.453 6.786 ( 5.101 0.000 0.000) 5.101 7.254 ( 34.872 0.000 0.000) 34.872 7.293 ( -18.325 -0.000 -0.000) 18.325 8.174 ( 2.306 0.000 0.000) 2.306 8.450 ( 5.850 0.000 0.000) 5.850 8.701 ( 4.630 0.000 0.000) 4.630 9.222 ( -0.879 -0.000 -0.000) 0.879 9.541 ( -0.243 -0.000 -0.000) 0.243 9.682 ( -14.931 -0.000 -0.000) 14.931 9.709 ( 16.446 0.000 0.000) 16.446 9.801 ( -16.048 -0.000 -0.000) 16.048 10.449 ( -2.493 -0.000 -0.000) 2.493 10.626 ( -13.332 -0.000 -0.000) 13.332 10.641 ( 10.770 0.000 0.000) 10.770 11.073 ( 0.969 0.000 0.000) 0.969 11.173 ( 4.093 0.000 0.000) 4.093 11.276 ( -1.982 -0.000 -0.000) 1.982 11.460 ( -26.624 -0.000 -0.000) 26.624 11.680 ( 12.867 0.000 0.000) 12.867 12.177 ( -17.421 -0.000 -0.000) 17.421 12.405 ( -0.543 -0.000 -0.000) 0.543 12.437 ( -13.068 -0.000 -0.000) 13.068 12.666 ( 18.874 0.000 0.000) 18.874 12.867 ( -17.851 -0.000 -0.000) 17.851 13.384 ( 3.760 0.000 0.000) 3.760 13.397 ( -3.212 -0.000 -0.000) 3.212 15.060 ( 4.215 0.000 0.000) 4.215 15.203 ( -9.589 -0.000 -0.000) 9.589 15.956 ( -21.763 -0.000 -0.000) 21.763 17.534 ( 24.508 0.000 0.000) 24.508 18.133 ( 28.322 0.000 0.000) 28.322 20.045 ( -19.641 -0.000 -0.000) 19.641 21.034 ( 4.487 0.000 0.000) 4.487 21.832 ( 25.713 0.000 0.000) 25.713 22.886 ( -8.579 -0.000 -0.000) 8.579 23.089 ( -8.056 -0.000 -0.000) 8.056 23.306 ( -10.087 -0.000 -0.000) 10.087 23.373 ( -5.450 -0.000 -0.000) 5.450 23.546 ( -17.776 -0.000 -0.000) 17.776 23.884 ( 7.947 0.000 0.000) 7.947 24.134 ( 10.328 0.000 0.000) 10.328 24.784 ( 0.024 0.000 0.000) 0.024 30.472 ( 0.227 0.000 0.000) 0.227 30.484 ( -0.109 -0.000 -0.000) 0.109 30.516 ( -0.476 -0.000 -0.000) 0.476 30.552 ( -0.701 -0.000 -0.000) 0.701 30.994 ( 15.564 0.000 0.000) 15.564 31.553 ( -9.590 -0.000 -0.000) 9.590 31.642 ( 1.614 0.000 0.000) 1.614 31.790 ( -0.418 -0.000 -0.000) 0.418 32.816 ( -11.819 -0.000 -0.000) 11.819 33.231 ( 2.128 0.000 0.000) 2.128 33.437 ( 0.784 0.000 0.000) 0.784 33.595 ( 2.997 0.000 0.000) 2.997 35.967 ( -10.025 -0.000 -0.000) 10.025 36.984 ( 18.181 0.000 0.000) 18.181 37.394 ( 3.244 0.000 0.000) 3.244 37.865 ( -5.270 -0.000 -0.000) 5.270 ======================= Grid point 180 (29/35) ======================= q-point: (-0.38 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.702 ( -18.733 -5.282 -0.000) 19.463 1.919 ( -6.406 -27.236 0.000) 27.979 2.087 ( 22.684 5.995 0.000) 23.463 2.646 ( 1.384 -13.983 0.000) 14.052 2.877 ( 14.663 23.724 -0.000) 27.889 3.322 ( 0.258 0.483 -0.000) 0.548 3.406 ( -40.574 4.848 -0.000) 40.862 3.480 ( 5.584 -4.235 0.000) 7.008 4.210 ( 6.972 -3.963 0.000) 8.019 4.566 ( -0.573 -5.227 0.000) 5.258 4.662 ( 34.233 11.468 0.000) 36.103 5.181 ( 15.238 0.234 0.000) 15.239 5.662 ( 19.932 -4.114 0.000) 20.352 6.345 ( 13.434 -4.488 0.000) 14.164 6.645 ( -14.667 4.729 -0.000) 15.411 6.927 ( -24.022 0.686 -0.000) 24.032 7.736 ( 27.515 0.477 0.000) 27.519 8.142 ( 7.399 9.413 -0.000) 11.973 8.562 ( 9.854 3.030 0.000) 10.309 8.921 ( 5.532 -16.352 0.000) 17.263 9.287 ( -1.518 -7.425 0.000) 7.579 9.372 ( -22.197 7.666 -0.000) 23.484 9.548 ( -18.560 -2.303 -0.000) 18.703 9.561 ( 9.594 1.806 0.000) 9.763 9.984 ( 18.121 0.936 0.000) 18.145 10.401 ( -3.985 3.553 -0.000) 5.339 10.450 ( 0.897 1.371 -0.000) 1.639 10.683 ( 1.322 8.793 -0.000) 8.891 11.086 ( -0.258 5.420 -0.000) 5.426 11.102 ( -24.815 -6.438 -0.000) 25.637 11.162 ( -3.103 4.424 -0.000) 5.404 11.313 ( 4.509 -9.192 0.000) 10.238 11.887 ( -13.850 2.693 -0.000) 14.110 11.915 ( 9.393 -7.951 0.000) 12.306 12.268 ( -19.156 -6.596 -0.000) 20.260 12.426 ( 3.699 1.630 0.000) 4.042 12.629 ( -17.033 -4.813 -0.000) 17.700 12.973 ( 12.055 -7.535 0.000) 14.216 13.229 ( -1.851 9.812 -0.000) 9.985 13.481 ( -4.308 -6.678 0.000) 7.947 15.100 ( -0.315 4.098 -0.000) 4.110 15.138 ( 6.086 -1.425 0.000) 6.251 15.645 ( -17.377 2.886 -0.000) 17.615 17.733 ( 32.887 24.908 0.000) 41.255 18.766 ( 29.668 -21.301 0.000) 36.523 19.666 ( -15.943 14.993 -0.000) 21.886 20.983 ( -8.301 3.644 -0.000) 9.065 22.126 ( 19.553 6.186 0.000) 20.508 22.802 ( -7.979 -6.213 -0.000) 10.113 22.946 ( -8.490 1.754 -0.000) 8.669 23.230 ( -3.096 -5.719 0.000) 6.503 23.248 ( -4.258 3.722 -0.000) 5.655 23.387 ( -16.688 -9.549 -0.000) 19.227 24.154 ( 9.239 -14.296 0.000) 17.021 24.227 ( 5.903 3.672 0.000) 6.952 24.688 ( -6.926 5.413 -0.000) 8.790 30.482 ( 0.337 -0.626 0.000) 0.711 30.487 ( -0.102 -0.468 0.000) 0.479 30.511 ( -0.811 -0.600 -0.000) 1.009 30.541 ( -1.473 -0.627 -0.000) 1.601 31.248 ( 16.453 -1.999 0.000) 16.574 31.417 ( -10.573 -2.992 -0.000) 10.988 31.624 ( 0.403 5.596 -0.000) 5.610 31.772 ( -1.458 0.597 -0.000) 1.575 32.674 ( -9.883 -2.644 -0.000) 10.231 33.265 ( 6.444 2.589 0.000) 6.944 33.471 ( -0.262 -2.258 0.000) 2.273 33.607 ( -1.021 0.072 -0.000) 1.024 35.859 ( -10.681 -6.072 -0.000) 12.287 37.225 ( 16.777 3.117 0.000) 17.064 37.445 ( 5.880 1.938 0.000) 6.191 37.743 ( -4.328 6.005 -0.000) 7.402 ======================= Grid point 181 (30/35) ======================= q-point: (-0.25 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.514 ( -9.246 -0.000 3.060) 9.739 2.091 ( 26.225 0.000 -6.551) 27.031 2.115 ( -16.420 -0.000 29.445) 33.713 2.448 ( 8.024 0.000 -8.647) 11.797 3.152 ( 20.810 0.000 5.731) 21.585 3.221 ( -24.367 -0.000 -6.158) 25.133 3.368 ( 12.630 0.000 -5.776) 13.888 3.486 ( -43.870 -0.000 3.376) 43.999 4.363 ( 17.790 -0.000 18.241) 25.480 4.477 ( -4.236 0.000 -5.200) 6.707 4.750 ( 33.762 0.000 0.171) 33.762 4.989 ( 15.719 0.000 -19.852) 25.321 5.763 ( 21.902 0.000 11.005) 24.512 6.225 ( 13.294 0.000 -6.753) 14.911 6.642 ( -16.033 -0.000 -1.622) 16.115 6.927 ( -23.908 -0.000 -4.039) 24.246 7.918 ( 29.621 0.000 21.893) 36.833 8.154 ( 12.096 0.000 -11.316) 16.564 8.622 ( 1.246 -0.000 3.499) 3.714 8.677 ( 1.486 0.000 -12.503) 12.591 9.234 ( 0.227 -0.000 2.535) 2.545 9.378 ( -11.530 -0.000 -3.667) 12.099 9.464 ( -17.717 -0.000 -0.333) 17.720 9.773 ( 7.013 -0.000 13.398) 15.122 10.043 ( 18.413 0.000 5.699) 19.275 10.343 ( -12.015 -0.000 -8.849) 14.922 10.437 ( -2.617 0.000 -5.152) 5.779 10.781 ( 8.542 0.000 -2.911) 9.024 10.833 ( 5.050 0.000 -12.223) 13.225 11.061 ( -26.777 -0.000 1.250) 26.806 11.207 ( -2.224 0.000 -3.321) 3.997 11.559 ( -4.526 -0.000 26.711) 27.091 11.775 ( 3.474 0.000 -7.637) 8.390 11.959 ( -13.261 -0.000 5.477) 14.347 12.284 ( -4.725 -0.000 4.881) 6.794 12.378 ( -3.039 0.000 -4.980) 5.835 12.627 ( -17.503 -0.000 4.715) 18.127 12.907 ( 14.216 0.000 -1.017) 14.253 13.382 ( -3.296 -0.000 -1.652) 3.687 13.401 ( -4.227 -0.000 7.505) 8.614 15.078 ( 5.485 0.000 -6.163) 8.251 15.166 ( 0.139 -0.000 4.518) 4.520 15.628 ( -16.187 -0.000 -5.173) 16.993 17.795 ( 30.944 0.000 -21.335) 37.586 18.622 ( 28.439 0.000 7.981) 29.538 19.838 ( -16.600 -0.000 4.393) 17.172 20.879 ( -4.113 0.000 -14.524) 15.095 22.112 ( 19.107 0.000 -6.828) 20.291 22.835 ( -7.298 -0.000 7.483) 10.453 22.976 ( -9.079 -0.000 1.141) 9.150 23.248 ( -8.889 -0.000 9.240) 12.821 23.310 ( -13.089 -0.000 0.391) 13.095 23.333 ( -5.484 -0.000 5.220) 7.571 24.032 ( 10.499 0.000 0.699) 10.523 24.274 ( 8.067 0.000 2.181) 8.357 24.711 ( -7.631 -0.000 -2.397) 7.999 30.483 ( 0.310 -0.000 0.710) 0.775 30.485 ( -0.027 -0.000 0.299) 0.300 30.513 ( -0.930 -0.000 0.830) 1.247 30.540 ( -1.410 -0.000 0.484) 1.491 31.239 ( 15.975 0.000 0.812) 15.996 31.424 ( -10.841 -0.000 4.087) 11.586 31.672 ( 1.209 0.000 -0.557) 1.331 31.724 ( -1.416 0.000 -5.646) 5.821 32.662 ( -8.952 -0.000 1.327) 9.050 33.289 ( 4.595 0.000 -0.024) 4.595 33.493 ( 0.368 -0.000 5.021) 5.035 33.576 ( -0.884 0.000 -3.912) 4.011 35.861 ( -10.827 -0.000 6.316) 12.535 37.211 ( 16.633 0.000 -4.577) 17.251 37.464 ( 6.379 0.000 0.164) 6.381 37.737 ( -4.544 0.000 -6.854) 8.224 ======================= Grid point 187 (31/35) ======================= q-point: (-0.50 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.484 ( -10.997 -5.223 -0.000) 12.174 2.245 ( 17.920 14.822 0.000) 23.256 2.380 ( -24.037 -31.190 0.000) 39.377 2.579 ( -1.537 19.831 -0.000) 19.891 2.847 ( -23.837 -20.588 -0.000) 31.497 2.947 ( -0.646 -25.973 0.000) 25.981 3.369 ( 8.191 3.828 0.000) 9.042 3.462 ( 1.492 15.958 -0.000) 16.027 4.346 ( 5.957 -2.646 0.000) 6.518 4.705 ( 6.415 5.061 0.000) 8.171 4.891 ( 27.548 17.644 0.000) 32.714 5.151 ( -3.444 16.887 -0.000) 17.235 5.962 ( 18.227 7.842 0.000) 19.842 6.388 ( -3.848 9.354 -0.000) 10.115 6.495 ( -2.688 -3.513 0.000) 4.424 6.663 ( -20.465 -19.167 -0.000) 28.038 8.055 ( 20.923 5.426 0.000) 21.615 8.272 ( 20.465 2.755 0.000) 20.650 8.625 ( 4.469 2.216 0.000) 4.988 8.781 ( -29.726 15.088 -0.000) 33.336 9.190 ( -1.950 -14.698 0.000) 14.827 9.324 ( -8.697 -1.037 -0.000) 8.759 9.357 ( -6.801 -5.107 -0.000) 8.506 9.831 ( 21.293 -2.881 0.000) 21.487 10.134 ( 3.855 4.269 -0.000) 5.752 10.368 ( -2.064 1.440 -0.000) 2.516 10.368 ( 2.875 17.627 -0.000) 17.860 10.618 ( -3.003 -17.708 0.000) 17.961 10.923 ( -7.232 6.428 -0.000) 9.676 10.969 ( -0.667 6.620 -0.000) 6.653 11.082 ( -1.947 -8.488 0.000) 8.708 11.578 ( 9.002 -9.587 0.000) 13.151 11.740 ( -12.322 -6.499 -0.000) 13.931 12.050 ( -21.299 -5.443 -0.000) 21.984 12.172 ( 5.770 -11.223 0.000) 12.619 12.400 ( -0.663 8.182 -0.000) 8.209 12.522 ( -11.703 -13.021 0.000) 17.508 13.070 ( 0.373 10.509 -0.000) 10.516 13.234 ( 7.237 -7.494 0.000) 10.418 13.465 ( -8.554 -4.616 -0.000) 9.720 15.069 ( 5.897 6.103 -0.000) 8.487 15.261 ( 2.663 0.507 0.000) 2.711 15.417 ( -7.041 -4.455 -0.000) 8.332 17.825 ( 33.714 29.899 0.000) 45.062 19.165 ( -12.368 24.060 -0.000) 27.053 19.476 ( 19.804 -20.594 0.000) 28.572 20.780 ( -7.499 1.424 -0.000) 7.633 22.210 ( 12.916 14.162 -0.000) 19.167 22.853 ( -4.674 -9.717 0.000) 10.782 22.853 ( -5.739 -5.695 0.000) 8.085 23.198 ( -2.008 -4.030 0.000) 4.502 23.280 ( -11.441 -9.888 -0.000) 15.122 23.321 ( -6.580 -7.507 0.000) 9.982 24.180 ( 1.783 9.337 -0.000) 9.506 24.467 ( -7.704 8.021 -0.000) 11.122 24.490 ( 5.988 -13.736 0.000) 14.984 30.489 ( -0.257 -0.123 -0.000) 0.285 30.492 ( -0.081 -0.158 0.000) 0.177 30.511 ( -0.992 -1.164 0.000) 1.530 30.532 ( -1.451 -1.334 -0.000) 1.971 31.356 ( -7.264 -6.666 -0.000) 9.859 31.484 ( -1.854 11.131 -0.000) 11.284 31.513 ( 13.928 -2.621 0.000) 14.172 31.733 ( -1.947 1.060 -0.000) 2.217 32.612 ( -6.166 -5.354 -0.000) 8.166 33.322 ( 5.232 3.709 0.000) 6.413 33.500 ( 1.448 -2.116 0.000) 2.564 33.567 ( -4.225 -0.033 -0.000) 4.226 35.828 ( -9.763 -9.922 0.000) 13.920 37.320 ( 9.957 11.795 -0.000) 15.436 37.556 ( 9.353 -2.406 0.000) 9.657 37.588 ( -2.107 7.937 -0.000) 8.212 ======================= Grid point 189 (32/35) ======================= q-point: (-0.38 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.607 ( -10.849 -23.968 16.425) 31.015 1.897 ( -17.067 -12.562 20.116) 29.219 2.409 ( 17.092 2.968 3.558) 17.709 2.574 ( 1.174 -6.428 -8.384) 10.630 2.731 ( -38.055 -4.810 2.869) 38.465 2.858 ( -19.767 8.143 3.031) 21.593 3.427 ( 15.196 1.436 0.794) 15.284 3.598 ( 15.120 10.684 -17.295) 25.336 4.337 ( 1.419 4.632 0.150) 4.846 4.767 ( 17.604 -9.398 11.288) 22.927 5.048 ( 17.396 11.163 -9.278) 22.657 5.266 ( 15.377 2.107 -10.021) 18.475 5.976 ( 14.431 12.395 -3.747) 19.389 6.202 ( -5.772 11.165 -20.287) 23.865 6.549 ( -9.410 -14.018 18.466) 25.021 6.686 ( -15.250 -11.708 6.854) 20.411 8.211 ( 20.021 6.707 6.821) 22.189 8.282 ( 10.804 1.897 2.978) 11.366 8.576 ( -0.356 5.955 -15.665) 16.762 8.802 ( -3.825 -6.024 -7.162) 10.110 9.151 ( -7.141 4.285 3.039) 8.865 9.229 ( -4.381 -4.040 1.723) 6.203 9.308 ( -8.941 -2.658 0.422) 9.337 9.931 ( 14.643 -0.019 14.318) 20.480 10.177 ( 1.523 0.042 -10.298) 10.410 10.345 ( 0.490 -1.637 1.682) 2.397 10.415 ( 4.384 1.430 0.160) 4.614 10.659 ( -5.287 4.986 -7.174) 10.212 10.739 ( -9.500 6.431 -4.345) 12.267 11.008 ( 6.227 -6.293 1.038) 8.913 11.207 ( -8.348 0.125 -0.357) 8.357 11.498 ( 2.089 -5.900 15.712) 16.913 11.761 ( -11.121 1.781 9.216) 14.553 11.787 ( -10.108 -6.821 -11.018) 16.435 12.214 ( -8.125 -9.780 15.689) 20.194 12.369 ( -14.967 -8.491 2.973) 17.463 12.488 ( 6.412 6.992 -6.064) 11.260 13.093 ( 7.977 0.158 -3.824) 8.847 13.277 ( 0.138 2.065 5.920) 6.272 13.388 ( -7.025 -3.667 -0.433) 7.937 15.180 ( 4.746 3.206 3.993) 6.982 15.186 ( 6.049 -3.206 -3.719) 7.791 15.395 ( -11.316 3.564 -4.018) 12.526 18.075 ( 33.203 23.760 -21.853) 46.309 19.170 ( 22.476 -15.310 1.642) 27.244 19.538 ( -11.479 10.808 4.330) 16.350 20.715 ( -10.130 3.575 -7.407) 13.049 22.311 ( 14.067 6.613 -7.429) 17.228 22.758 ( -6.727 -5.537 7.519) 11.509 22.835 ( -11.801 -3.579 4.009) 12.967 23.193 ( -7.154 -5.709 4.912) 10.387 23.232 ( -4.802 -5.325 1.158) 7.264 23.248 ( -3.320 0.156 5.140) 6.121 24.277 ( 8.600 -10.644 -1.696) 13.789 24.334 ( 4.719 4.785 5.534) 8.705 24.531 ( -10.791 4.211 -3.530) 12.110 30.490 ( -0.060 -0.546 0.460) 0.717 30.493 ( 0.233 -0.678 0.727) 1.021 30.502 ( -0.927 -0.420 0.508) 1.137 30.519 ( -1.673 -0.314 0.260) 1.722 31.295 ( -9.286 -4.616 4.604) 11.346 31.483 ( 13.901 -1.670 0.436) 14.007 31.642 ( 0.678 6.811 0.514) 6.864 31.687 ( -2.145 1.018 -7.105) 7.491 32.569 ( -6.279 -2.818 2.547) 7.339 33.373 ( 6.506 -0.112 0.375) 6.517 33.479 ( -1.073 1.882 0.230) 2.179 33.553 ( -2.726 -1.056 -1.028) 3.099 35.753 ( -9.495 -5.808 5.860) 12.579 37.415 ( 12.716 2.904 -4.227) 13.711 37.537 ( 6.603 2.746 -0.267) 7.156 37.642 ( -2.784 4.690 -5.884) 8.023 ======================= Grid point 258 (33/35) ======================= q-point: (-0.38 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.233 ( -22.538 -0.000 -0.000) 22.538 1.584 ( -20.188 -0.000 -0.000) 20.188 2.395 ( 11.194 0.000 0.000) 11.194 2.522 ( -0.792 -0.000 -0.000) 0.792 2.696 ( -50.511 -0.000 -0.000) 50.511 2.915 ( -23.886 -0.000 -0.000) 23.886 3.465 ( 30.814 0.000 0.000) 30.814 4.081 ( 46.541 0.000 0.000) 46.541 4.288 ( 6.208 0.000 0.000) 6.208 4.438 ( -3.949 -0.000 -0.000) 3.949 5.232 ( 26.808 0.000 0.000) 26.808 5.420 ( 13.806 0.000 0.000) 13.806 6.069 ( 32.680 0.000 0.000) 32.680 6.217 ( -35.938 -0.000 -0.000) 35.938 6.528 ( 12.509 0.000 0.000) 12.509 6.546 ( -31.504 -0.000 -0.000) 31.504 8.117 ( 22.024 0.000 0.000) 22.024 8.302 ( 6.157 0.000 0.000) 6.157 8.739 ( 5.642 0.000 0.000) 5.642 8.898 ( 10.417 0.000 0.000) 10.417 9.030 ( -29.111 -0.000 -0.000) 29.111 9.238 ( 0.079 0.000 0.000) 0.079 9.355 ( -7.134 -0.000 -0.000) 7.134 9.725 ( 12.298 0.000 0.000) 12.298 10.194 ( -14.351 -0.000 -0.000) 14.351 10.338 ( 22.963 0.000 0.000) 22.963 10.571 ( 11.005 0.000 0.000) 11.005 10.616 ( -27.244 -0.000 -0.000) 27.244 10.952 ( 9.299 0.000 0.000) 9.299 11.110 ( 1.173 0.000 0.000) 1.173 11.134 ( -6.361 -0.000 -0.000) 6.361 11.225 ( -1.394 -0.000 -0.000) 1.394 11.666 ( -16.799 -0.000 -0.000) 16.799 11.914 ( -22.289 -0.000 -0.000) 22.289 11.926 ( 2.528 0.000 0.000) 2.528 12.278 ( -18.119 -0.000 -0.000) 18.119 12.600 ( 10.206 0.000 0.000) 10.206 13.104 ( 10.281 0.000 0.000) 10.281 13.291 ( -2.718 -0.000 -0.000) 2.718 13.338 ( -4.505 -0.000 -0.000) 4.505 15.169 ( 4.573 0.000 0.000) 4.573 15.195 ( 4.354 0.000 0.000) 4.354 15.454 ( -12.120 -0.000 -0.000) 12.120 18.497 ( 38.389 0.000 0.000) 38.389 18.980 ( 26.264 0.000 0.000) 26.264 19.589 ( -10.887 -0.000 -0.000) 10.887 20.788 ( -21.823 -0.000 -0.000) 21.823 22.386 ( 11.608 0.000 0.000) 11.608 22.650 ( -6.509 -0.000 -0.000) 6.509 22.791 ( -13.136 -0.000 -0.000) 13.136 23.136 ( -1.052 -0.000 -0.000) 1.052 23.184 ( -4.509 -0.000 -0.000) 4.509 23.218 ( -4.468 -0.000 -0.000) 4.468 24.191 ( 11.006 0.000 0.000) 11.006 24.333 ( 3.624 0.000 0.000) 3.624 24.590 ( -10.738 -0.000 -0.000) 10.738 30.482 ( 0.337 0.000 0.000) 0.337 30.482 ( -0.006 -0.000 -0.000) 0.006 30.496 ( -0.763 -0.000 -0.000) 0.763 30.515 ( -1.521 -0.000 -0.000) 1.521 31.222 ( -10.836 -0.000 -0.000) 10.836 31.469 ( 14.734 0.000 0.000) 14.734 31.692 ( 1.505 0.000 0.000) 1.505 31.751 ( -1.873 -0.000 -0.000) 1.873 32.530 ( -6.917 -0.000 -0.000) 6.917 33.374 ( 6.173 0.000 0.000) 6.173 33.468 ( 1.101 0.000 0.000) 1.101 33.569 ( -3.756 -0.000 -0.000) 3.756 35.665 ( -9.283 -0.000 -0.000) 9.283 37.467 ( 12.959 0.000 0.000) 12.959 37.557 ( 6.393 0.000 0.000) 6.393 37.726 ( -3.697 -0.000 -0.000) 3.697 ======================= Grid point 267 (34/35) ======================= q-point: (-0.50 0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.118 ( -18.330 -15.243 -0.000) 23.839 1.414 ( -32.220 -35.261 0.000) 47.765 2.239 ( -16.304 -16.071 -0.000) 22.893 2.484 ( 3.408 0.452 0.000) 3.438 2.592 ( -13.468 3.787 -0.000) 13.991 2.626 ( -1.217 -15.442 0.000) 15.490 3.837 ( 26.882 23.597 0.000) 35.770 4.057 ( 17.472 25.457 -0.000) 30.876 4.372 ( 3.212 -1.883 0.000) 3.723 4.884 ( 10.264 7.548 0.000) 12.741 5.300 ( -1.607 6.787 -0.000) 6.974 5.457 ( 15.793 9.786 0.000) 18.580 6.017 ( -24.035 -19.914 -0.000) 31.213 6.158 ( -17.606 -20.536 0.000) 27.050 6.423 ( 18.447 13.711 0.000) 22.984 6.565 ( 5.555 10.678 -0.000) 12.037 8.324 ( 9.426 4.019 0.000) 10.247 8.501 ( 13.141 -11.152 0.000) 17.235 8.554 ( -23.166 8.908 -0.000) 24.820 8.770 ( 2.609 2.316 0.000) 3.489 9.127 ( 13.383 -4.428 0.000) 14.096 9.165 ( -6.966 6.174 -0.000) 9.308 9.273 ( -3.432 0.690 -0.000) 3.501 9.949 ( 8.812 -8.736 0.000) 12.408 10.102 ( -22.916 8.831 -0.000) 24.559 10.211 ( -5.460 -23.019 0.000) 23.658 10.605 ( 21.035 10.502 0.000) 23.511 10.744 ( 1.823 26.070 -0.000) 26.134 10.910 ( 9.021 -4.746 0.000) 10.193 11.039 ( 3.607 -2.816 0.000) 4.576 11.076 ( -0.270 6.847 -0.000) 6.852 11.426 ( -19.479 -2.066 -0.000) 19.588 11.493 ( 7.054 -20.734 0.000) 21.901 11.636 ( -21.357 -8.860 -0.000) 23.121 12.006 ( -2.596 -6.590 0.000) 7.083 12.104 ( -11.734 -9.466 -0.000) 15.076 12.680 ( 7.524 7.566 -0.000) 10.670 13.204 ( 0.721 6.040 -0.000) 6.083 13.245 ( 4.664 -3.560 0.000) 5.867 13.309 ( -5.099 -2.218 -0.000) 5.561 15.215 ( 4.200 2.949 0.000) 5.132 15.273 ( -1.717 1.288 -0.000) 2.146 15.304 ( -1.519 -3.253 0.000) 3.590 18.765 ( 32.081 30.184 0.000) 44.048 19.343 ( -5.677 16.086 -0.000) 17.058 19.444 ( 9.337 -11.638 0.000) 14.920 20.527 ( -15.845 -14.629 -0.000) 21.566 22.479 ( 4.691 5.500 -0.000) 7.229 22.634 ( -2.523 -8.898 0.000) 9.249 22.650 ( -9.398 -4.077 -0.000) 10.244 23.126 ( -0.010 -0.033 0.000) 0.034 23.161 ( -1.473 0.104 -0.000) 1.477 23.190 ( -2.108 -3.805 0.000) 4.350 24.320 ( 1.131 6.413 -0.000) 6.512 24.401 ( 5.610 -9.068 0.000) 10.663 24.426 ( -7.172 2.488 -0.000) 7.591 30.484 ( -0.137 -0.110 -0.000) 0.175 30.489 ( -0.439 -0.468 0.000) 0.642 30.489 ( -0.093 -0.105 0.000) 0.140 30.499 ( -0.781 -0.767 -0.000) 1.095 31.137 ( -6.104 -6.108 0.000) 8.635 31.644 ( 0.537 8.657 -0.000) 8.674 31.658 ( 8.822 -1.265 0.000) 8.912 31.721 ( -1.306 0.662 -0.000) 1.464 32.477 ( -3.302 -3.256 -0.000) 4.638 33.438 ( 2.734 3.473 -0.000) 4.420 33.492 ( 2.100 -2.643 0.000) 3.376 33.510 ( -3.494 0.467 -0.000) 3.525 35.595 ( -5.667 -5.675 0.000) 8.021 37.576 ( 5.616 6.723 -0.000) 8.760 37.639 ( 5.576 -1.620 0.000) 5.807 37.650 ( -1.732 4.362 -0.000) 4.693 ======================= Grid point 348 (35/35) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 23 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.745 ( -0.000 -0.000 0.000) 0.000 0.745 ( -0.000 -0.000 0.000) 0.000 1.998 ( -0.000 -0.000 0.000) 0.000 2.499 ( -0.000 0.000 0.000) 0.000 2.499 ( -0.000 0.000 0.000) 0.000 2.499 ( -0.000 -0.000 0.000) 0.000 4.383 ( 0.000 0.000 -0.000) 0.000 4.383 ( 0.000 0.000 0.000) 0.000 4.383 ( 0.000 -0.000 0.000) 0.000 5.253 ( 0.000 0.000 -0.000) 0.000 5.253 ( -0.000 -0.000 0.000) 0.000 5.630 ( -0.000 0.000 0.000) 0.000 5.630 ( -0.000 -0.000 0.000) 0.000 5.630 ( -0.000 -0.000 0.000) 0.000 6.717 ( -0.000 -0.000 0.000) 0.000 6.717 ( -0.000 -0.000 0.000) 0.000 8.432 ( 0.000 -0.000 0.000) 0.000 8.432 ( -0.000 -0.000 0.000) 0.000 8.432 ( -0.000 -0.000 0.000) 0.000 8.790 ( -0.000 -0.000 0.000) 0.000 9.255 ( 0.000 0.000 0.000) 0.000 9.255 ( 0.000 -0.000 0.000) 0.000 9.255 ( -0.000 0.000 0.000) 0.000 9.938 ( 0.000 0.000 -0.000) 0.000 9.938 ( -0.000 -0.000 0.000) 0.000 9.938 ( -0.000 -0.000 0.000) 0.000 10.997 ( 0.000 0.000 -0.000) 0.000 10.997 ( -0.000 -0.000 0.000) 0.000 11.130 ( 0.000 -0.000 0.000) 0.000 11.130 ( -0.000 -0.000 0.000) 0.000 11.130 ( 0.000 -0.000 0.000) 0.000 11.202 ( 0.000 0.000 0.000) 0.000 11.202 ( 0.000 0.000 -0.000) 0.000 11.202 ( -0.000 0.000 0.000) 0.000 11.944 ( -0.000 -0.000 0.000) 0.000 11.944 ( -0.000 -0.000 0.000) 0.000 12.796 ( -0.000 -0.000 0.000) 0.000 13.255 ( -0.000 0.000 0.000) 0.000 13.255 ( 0.000 -0.000 0.000) 0.000 13.255 ( 0.000 -0.000 0.000) 0.000 15.268 ( -0.000 0.000 0.000) 0.000 15.268 ( -0.000 0.000 0.000) 0.000 15.268 ( -0.000 -0.000 0.000) 0.000 19.426 ( 0.000 -0.000 0.000) 0.000 19.426 ( 0.000 -0.000 0.000) 0.000 19.426 ( -0.000 -0.000 0.000) 0.000 20.094 ( -0.000 -0.000 0.000) 0.000 22.548 ( -0.000 0.000 0.000) 0.000 22.548 ( -0.000 -0.000 0.000) 0.000 22.548 ( -0.000 -0.000 0.000) 0.000 23.146 ( 0.000 -0.000 0.000) 0.000 23.146 ( -0.000 0.000 0.000) 0.000 23.146 ( -0.000 0.000 0.000) 0.000 24.380 ( -0.000 0.000 0.000) 0.000 24.380 ( -0.000 -0.000 0.000) 0.000 24.380 ( -0.000 0.000 0.000) 0.000 30.482 ( -0.000 -0.000 0.000) 0.000 30.482 ( -0.000 -0.000 0.000) 0.000 30.487 ( -0.000 -0.000 0.000) 0.000 30.487 ( -0.000 -0.000 0.000) 0.000 31.042 ( -0.000 -0.000 0.000) 0.000 31.716 ( -0.000 -0.000 0.000) 0.000 31.716 ( 0.000 -0.000 0.000) 0.000 31.716 ( -0.000 -0.000 0.000) 0.000 32.427 ( -0.000 -0.000 0.000) 0.000 33.487 ( -0.000 -0.000 0.000) 0.000 33.487 ( -0.000 -0.000 0.000) 0.000 33.487 ( -0.000 -0.000 0.000) 0.000 35.510 ( -0.000 -0.000 0.000) 0.000 37.668 ( -0.000 0.000 0.000) 0.000 37.668 ( -0.000 0.000 0.000) 0.000 37.668 ( -0.000 -0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/36864 10.0 518.078 518.078 518.078 -0.000 -0.000 0.000 3/36864 20.0 122.684 122.684 122.684 -0.000 -0.000 0.000 3/36864 30.0 59.506 59.506 59.506 -0.000 -0.000 0.000 3/36864 40.0 38.475 38.475 38.475 -0.000 -0.000 0.000 3/36864 50.0 28.452 28.452 28.452 -0.000 -0.000 0.000 3/36864 60.0 22.632 22.632 22.632 -0.000 -0.000 0.000 3/36864 70.0 18.835 18.835 18.835 -0.000 -0.000 0.000 3/36864 80.0 16.163 16.163 16.163 -0.000 -0.000 0.000 3/36864 90.0 14.183 14.183 14.183 -0.000 -0.000 0.000 3/36864 100.0 12.658 12.658 12.658 -0.000 -0.000 0.000 3/36864 110.0 11.448 11.448 11.448 -0.000 -0.000 0.000 3/36864 120.0 10.467 10.467 10.467 -0.000 -0.000 0.000 3/36864 130.0 9.654 9.654 9.654 -0.000 -0.000 0.000 3/36864 140.0 8.971 8.971 8.971 -0.000 -0.000 0.000 3/36864 150.0 8.388 8.388 8.388 -0.000 -0.000 0.000 3/36864 160.0 7.885 7.885 7.885 -0.000 -0.000 0.000 3/36864 170.0 7.445 7.445 7.445 -0.000 -0.000 0.000 3/36864 180.0 7.057 7.057 7.057 -0.000 -0.000 0.000 3/36864 190.0 6.712 6.712 6.712 -0.000 -0.000 0.000 3/36864 200.0 6.403 6.403 6.403 -0.000 -0.000 0.000 3/36864 210.0 6.125 6.125 6.125 -0.000 -0.000 0.000 3/36864 220.0 5.871 5.871 5.871 -0.000 -0.000 0.000 3/36864 230.0 5.640 5.640 5.640 -0.000 -0.000 0.000 3/36864 240.0 5.428 5.428 5.428 -0.000 -0.000 0.000 3/36864 250.0 5.233 5.233 5.233 -0.000 -0.000 0.000 3/36864 260.0 5.052 5.052 5.052 -0.000 -0.000 0.000 3/36864 270.0 4.884 4.884 4.884 -0.000 -0.000 0.000 3/36864 280.0 4.728 4.728 4.728 -0.000 -0.000 0.000 3/36864 290.0 4.582 4.582 4.582 -0.000 -0.000 0.000 3/36864 300.0 4.445 4.445 4.445 -0.000 -0.000 0.000 3/36864 310.0 4.317 4.317 4.317 -0.000 -0.000 0.000 3/36864 320.0 4.196 4.196 4.196 -0.000 -0.000 0.000 3/36864 330.0 4.082 4.082 4.082 -0.000 -0.000 0.000 3/36864 340.0 3.974 3.974 3.974 -0.000 -0.000 0.000 3/36864 350.0 3.872 3.872 3.872 -0.000 -0.000 0.000 3/36864 360.0 3.775 3.775 3.775 -0.000 -0.000 0.000 3/36864 370.0 3.683 3.683 3.683 -0.000 -0.000 0.000 3/36864 380.0 3.596 3.596 3.596 -0.000 -0.000 0.000 3/36864 390.0 3.513 3.513 3.513 -0.000 -0.000 0.000 3/36864 400.0 3.433 3.433 3.433 -0.000 -0.000 0.000 3/36864 410.0 3.358 3.358 3.358 -0.000 -0.000 0.000 3/36864 420.0 3.285 3.285 3.285 -0.000 -0.000 0.000 3/36864 430.0 3.216 3.216 3.216 -0.000 -0.000 0.000 3/36864 440.0 3.149 3.149 3.149 -0.000 -0.000 0.000 3/36864 450.0 3.086 3.086 3.086 -0.000 -0.000 0.000 3/36864 460.0 3.024 3.024 3.024 -0.000 -0.000 0.000 3/36864 470.0 2.966 2.966 2.966 -0.000 -0.000 0.000 3/36864 480.0 2.909 2.909 2.909 -0.000 -0.000 0.000 3/36864 490.0 2.855 2.855 2.855 -0.000 -0.000 0.000 3/36864 500.0 2.803 2.803 2.803 -0.000 -0.000 0.000 3/36864 510.0 2.752 2.752 2.752 -0.000 -0.000 0.000 3/36864 520.0 2.703 2.703 2.703 -0.000 -0.000 0.000 3/36864 530.0 2.656 2.656 2.656 -0.000 -0.000 0.000 3/36864 540.0 2.611 2.611 2.611 -0.000 -0.000 0.000 3/36864 550.0 2.567 2.567 2.567 -0.000 -0.000 0.000 3/36864 560.0 2.525 2.525 2.525 -0.000 -0.000 0.000 3/36864 570.0 2.484 2.484 2.484 -0.000 -0.000 0.000 3/36864 580.0 2.444 2.444 2.444 -0.000 -0.000 0.000 3/36864 590.0 2.406 2.406 2.406 -0.000 -0.000 0.000 3/36864 600.0 2.369 2.369 2.369 -0.000 -0.000 0.000 3/36864 610.0 2.333 2.333 2.333 -0.000 -0.000 0.000 3/36864 620.0 2.298 2.298 2.298 -0.000 -0.000 0.000 3/36864 630.0 2.264 2.264 2.264 -0.000 -0.000 0.000 3/36864 640.0 2.231 2.231 2.231 -0.000 -0.000 0.000 3/36864 650.0 2.199 2.199 2.199 -0.000 -0.000 0.000 3/36864 660.0 2.167 2.167 2.167 -0.000 -0.000 0.000 3/36864 670.0 2.137 2.137 2.137 -0.000 -0.000 0.000 3/36864 680.0 2.108 2.108 2.108 -0.000 -0.000 0.000 3/36864 690.0 2.079 2.079 2.079 -0.000 -0.000 0.000 3/36864 700.0 2.051 2.051 2.051 -0.000 -0.000 0.000 3/36864 710.0 2.024 2.024 2.024 -0.000 -0.000 0.000 3/36864 720.0 1.998 1.998 1.998 -0.000 -0.000 0.000 3/36864 730.0 1.972 1.972 1.972 -0.000 -0.000 0.000 3/36864 740.0 1.947 1.947 1.947 -0.000 -0.000 0.000 3/36864 750.0 1.922 1.922 1.922 -0.000 -0.000 0.000 3/36864 760.0 1.899 1.899 1.899 -0.000 -0.000 0.000 3/36864 770.0 1.875 1.875 1.875 -0.000 -0.000 0.000 3/36864 780.0 1.853 1.853 1.853 -0.000 -0.000 0.000 3/36864 790.0 1.830 1.830 1.830 -0.000 -0.000 0.000 3/36864 800.0 1.809 1.809 1.809 -0.000 -0.000 0.000 3/36864 810.0 1.788 1.788 1.788 -0.000 -0.000 0.000 3/36864 820.0 1.767 1.767 1.767 -0.000 -0.000 0.000 3/36864 830.0 1.747 1.747 1.747 -0.000 -0.000 0.000 3/36864 840.0 1.727 1.727 1.727 -0.000 -0.000 0.000 3/36864 850.0 1.708 1.708 1.708 -0.000 -0.000 0.000 3/36864 860.0 1.689 1.689 1.689 -0.000 -0.000 0.000 3/36864 870.0 1.671 1.671 1.671 -0.000 -0.000 0.000 3/36864 880.0 1.653 1.653 1.653 -0.000 -0.000 0.000 3/36864 890.0 1.635 1.635 1.635 -0.000 -0.000 0.000 3/36864 900.0 1.618 1.618 1.618 -0.000 -0.000 0.000 3/36864 910.0 1.601 1.601 1.601 -0.000 -0.000 0.000 3/36864 920.0 1.584 1.584 1.584 -0.000 -0.000 0.000 3/36864 930.0 1.568 1.568 1.568 -0.000 -0.000 0.000 3/36864 940.0 1.552 1.552 1.552 -0.000 -0.000 0.000 3/36864 950.0 1.536 1.536 1.536 -0.000 -0.000 0.000 3/36864 960.0 1.521 1.521 1.521 -0.000 -0.000 0.000 3/36864 970.0 1.506 1.506 1.506 -0.000 -0.000 0.000 3/36864 980.0 1.491 1.491 1.491 -0.000 -0.000 0.000 3/36864 990.0 1.477 1.477 1.477 -0.000 -0.000 0.000 3/36864 1000.0 1.463 1.463 1.463 -0.000 -0.000 0.000 3/36864 Thermal conductivity related properties were written into "kappa-m888.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 12:15:04]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|