----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:22:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-43m (217) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.491387200000000 4.491387200000000 4.491387200000000 b 4.491387200000000 -4.491387200000000 4.491387200000000 c 4.491387200000000 4.491387200000000 -4.491387200000000 Atomic positions (fractional): *1 O 0.71404918714328 0.27578023598286 0.27578023598286 15.999 2 O 0.00000000000000 0.43826895116041 0.72421976401714 15.999 3 O 0.27578023598286 0.27578023598286 0.71404918714328 15.999 4 O 0.72421976401714 0.00000000000000 0.43826895116041 15.999 5 O 0.72421976401714 0.43826895116041 0.00000000000000 15.999 6 O 0.56173104883959 0.56173104883959 0.28595081285672 15.999 7 O 0.43826895116041 0.00000000000000 0.72421976401714 15.999 8 O 0.27578023598286 0.71404918714328 0.27578023598286 15.999 9 O 0.28595081285672 0.56173104883959 0.56173104883959 15.999 10 O 0.56173104883959 0.28595081285672 0.56173104883959 15.999 11 O 0.00000000000000 0.72421976401714 0.43826895116041 15.999 12 O 0.43826895116041 0.72421976401714 0.00000000000000 15.999 *13 Al 0.50000000000000 0.75000000000000 0.25000000000000 26.982 14 Al 0.50000000000000 0.25000000000000 0.75000000000000 26.982 15 Al 0.75000000000000 0.25000000000000 0.50000000000000 26.982 16 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 17 Al 0.25000000000000 0.50000000000000 0.75000000000000 26.982 18 Al 0.75000000000000 0.50000000000000 0.25000000000000 26.982 *19 Cd 0.00000000000000 0.00000000000000 0.64381683503746 112.411 20 Cd 0.00000000000000 0.64381683503746 0.00000000000000 112.411 21 Cd 0.64381683503746 0.00000000000000 0.00000000000000 112.411 22 Cd 0.35618316496254 0.35618316496254 0.35618316496254 112.411 *23 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.982774400000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.982774400000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.982774400000000 Atomic positions (fractional): *1 O 0.41875564241122 0.85702459357164 0.85702459357164 15.999 > 1 2 O 0.58124435758878 0.14297540642836 0.85702459357164 15.999 > 2 3 O 0.35702459357164 0.35702459357164 0.91875564241122 15.999 > 3 4 O 0.35702459357164 0.08124435758878 0.64297540642836 15.999 > 4 5 O 0.85702459357164 0.14297540642836 0.58124435758878 15.999 > 5 6 O 0.14297540642836 0.14297540642836 0.41875564241122 15.999 > 6 7 O 0.14297540642836 0.58124435758878 0.85702459357164 15.999 > 7 8 O 0.85702459357164 0.41875564241122 0.85702459357164 15.999 > 8 9 O 0.41875564241122 0.14297540642836 0.14297540642836 15.999 > 9 10 O 0.14297540642836 0.41875564241122 0.14297540642836 15.999 > 10 11 O 0.08124435758878 0.35702459357164 0.64297540642836 15.999 > 11 12 O 0.14297540642836 0.85702459357164 0.58124435758878 15.999 > 12 13 O 0.91875564241122 0.35702459357164 0.35702459357164 15.999 > 1 14 O 0.08124435758878 0.64297540642836 0.35702459357164 15.999 > 2 15 O 0.85702459357164 0.85702459357164 0.41875564241122 15.999 > 3 16 O 0.85702459357164 0.58124435758878 0.14297540642836 15.999 > 4 17 O 0.35702459357164 0.64297540642836 0.08124435758878 15.999 > 5 18 O 0.64297540642836 0.64297540642836 0.91875564241122 15.999 > 6 19 O 0.64297540642836 0.08124435758878 0.35702459357164 15.999 > 7 20 O 0.35702459357164 0.91875564241122 0.35702459357164 15.999 > 8 21 O 0.91875564241122 0.64297540642836 0.64297540642836 15.999 > 9 22 O 0.64297540642836 0.91875564241122 0.64297540642836 15.999 > 10 23 O 0.58124435758878 0.85702459357164 0.14297540642836 15.999 > 11 24 O 0.64297540642836 0.35702459357164 0.08124435758878 15.999 > 12 *25 Al 0.25000000000000 0.00000000000000 0.50000000000000 26.982 > 13 26 Al 0.25000000000000 0.50000000000000 0.00000000000000 26.982 > 14 27 Al 0.50000000000000 0.00000000000000 0.75000000000000 26.982 > 15 28 Al 0.00000000000000 0.50000000000000 0.75000000000000 26.982 > 16 29 Al 0.50000000000000 0.25000000000000 0.00000000000000 26.982 > 17 30 Al 0.00000000000000 0.25000000000000 0.50000000000000 26.982 > 18 31 Al 0.75000000000000 0.50000000000000 0.00000000000000 26.982 > 13 32 Al 0.75000000000000 0.00000000000000 0.50000000000000 26.982 > 14 33 Al 0.00000000000000 0.50000000000000 0.25000000000000 26.982 > 15 34 Al 0.50000000000000 0.00000000000000 0.25000000000000 26.982 > 16 35 Al 0.00000000000000 0.75000000000000 0.50000000000000 26.982 > 17 36 Al 0.50000000000000 0.75000000000000 0.00000000000000 26.982 > 18 *37 Cd 0.32190841751873 0.32190841751873 0.67809158248127 112.411 > 19 38 Cd 0.82190841751873 0.17809158248127 0.82190841751873 112.411 > 20 39 Cd 0.17809158248127 0.82190841751873 0.82190841751873 112.411 > 21 40 Cd 0.17809158248127 0.17809158248127 0.17809158248127 112.411 > 22 41 Cd 0.82190841751873 0.82190841751873 0.17809158248127 112.411 > 19 42 Cd 0.32190841751873 0.67809158248127 0.32190841751873 112.411 > 20 43 Cd 0.67809158248127 0.32190841751873 0.32190841751873 112.411 > 21 44 Cd 0.67809158248127 0.67809158248127 0.67809158248127 112.411 > 22 *45 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 23 46 Te 0.50000000000000 0.50000000000000 0.50000000000000 127.600 > 23 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.982774400000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.982774400000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.982774400000000 Atomic positions (fractional): *1 O 0.41875564241122 0.85702459357164 0.85702459357164 15.999 > 1 2 O 0.58124435758878 0.14297540642836 0.85702459357164 15.999 > 2 3 O 0.35702459357164 0.35702459357164 0.91875564241122 15.999 > 3 4 O 0.35702459357164 0.08124435758878 0.64297540642836 15.999 > 4 5 O 0.85702459357164 0.14297540642836 0.58124435758878 15.999 > 5 6 O 0.14297540642836 0.14297540642836 0.41875564241122 15.999 > 6 7 O 0.14297540642836 0.58124435758878 0.85702459357164 15.999 > 7 8 O 0.85702459357164 0.41875564241122 0.85702459357164 15.999 > 8 9 O 0.41875564241122 0.14297540642836 0.14297540642836 15.999 > 9 10 O 0.14297540642836 0.41875564241122 0.14297540642836 15.999 > 10 11 O 0.08124435758878 0.35702459357164 0.64297540642836 15.999 > 11 12 O 0.14297540642836 0.85702459357164 0.58124435758878 15.999 > 12 13 O 0.91875564241122 0.35702459357164 0.35702459357164 15.999 > 1 14 O 0.08124435758878 0.64297540642836 0.35702459357164 15.999 > 2 15 O 0.85702459357164 0.85702459357164 0.41875564241122 15.999 > 3 16 O 0.85702459357164 0.58124435758878 0.14297540642836 15.999 > 4 17 O 0.35702459357164 0.64297540642836 0.08124435758878 15.999 > 5 18 O 0.64297540642836 0.64297540642836 0.91875564241122 15.999 > 6 19 O 0.64297540642836 0.08124435758878 0.35702459357164 15.999 > 7 20 O 0.35702459357164 0.91875564241122 0.35702459357164 15.999 > 8 21 O 0.91875564241122 0.64297540642836 0.64297540642836 15.999 > 9 22 O 0.64297540642836 0.91875564241122 0.64297540642836 15.999 > 10 23 O 0.58124435758878 0.85702459357164 0.14297540642836 15.999 > 11 24 O 0.64297540642836 0.35702459357164 0.08124435758878 15.999 > 12 *25 Al 0.25000000000000 0.00000000000000 0.50000000000000 26.982 > 13 26 Al 0.25000000000000 0.50000000000000 0.00000000000000 26.982 > 14 27 Al 0.50000000000000 0.00000000000000 0.75000000000000 26.982 > 15 28 Al 0.00000000000000 0.50000000000000 0.75000000000000 26.982 > 16 29 Al 0.50000000000000 0.25000000000000 0.00000000000000 26.982 > 17 30 Al 0.00000000000000 0.25000000000000 0.50000000000000 26.982 > 18 31 Al 0.75000000000000 0.50000000000000 0.00000000000000 26.982 > 13 32 Al 0.75000000000000 0.00000000000000 0.50000000000000 26.982 > 14 33 Al 0.00000000000000 0.50000000000000 0.25000000000000 26.982 > 15 34 Al 0.50000000000000 0.00000000000000 0.25000000000000 26.982 > 16 35 Al 0.00000000000000 0.75000000000000 0.50000000000000 26.982 > 17 36 Al 0.50000000000000 0.75000000000000 0.00000000000000 26.982 > 18 *37 Cd 0.32190841751873 0.32190841751873 0.67809158248127 112.411 > 19 38 Cd 0.82190841751873 0.17809158248127 0.82190841751873 112.411 > 20 39 Cd 0.17809158248127 0.82190841751873 0.82190841751873 112.411 > 21 40 Cd 0.17809158248127 0.17809158248127 0.17809158248127 112.411 > 22 41 Cd 0.82190841751873 0.82190841751873 0.17809158248127 112.411 > 19 42 Cd 0.32190841751873 0.67809158248127 0.32190841751873 112.411 > 20 43 Cd 0.67809158248127 0.32190841751873 0.32190841751873 112.411 > 21 44 Cd 0.67809158248127 0.67809158248127 0.67809158248127 112.411 > 22 *45 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 23 46 Te 0.50000000000000 0.50000000000000 0.50000000000000 127.600 > 23 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.5339359 0.0000000 0.0000000 0.0000000 3.5339359 0.0000000 0.0000000 0.0000000 3.5339359 -------------------------- Born effective charges -------------------------- 1 O -2.2509925 -0.1128883 -0.1128883 0.1027769 -1.7734612 0.4673782 0.1027769 0.4673782 -1.7734612 2 O -2.2509925 -0.1128883 0.1128883 0.1027769 -1.7734612 -0.4673782 -0.1027769 -0.4673782 -1.7734612 3 O -1.7734612 0.4673782 0.1027769 0.4673782 -1.7734612 0.1027769 -0.1128883 -0.1128883 -2.2509925 4 O -1.7734612 -0.1027769 -0.4673782 0.1128883 -2.2509925 -0.1128883 -0.4673782 0.1027769 -1.7734612 5 O -1.7734612 -0.4673782 -0.1027769 -0.4673782 -1.7734612 0.1027769 0.1128883 -0.1128883 -2.2509925 6 O -1.7734612 0.4673782 -0.1027769 0.4673782 -1.7734612 -0.1027769 0.1128883 0.1128883 -2.2509925 7 O -1.7734612 0.1027769 -0.4673782 -0.1128883 -2.2509925 0.1128883 -0.4673782 -0.1027769 -1.7734612 8 O -1.7734612 0.1027769 0.4673782 -0.1128883 -2.2509925 -0.1128883 0.4673782 0.1027769 -1.7734612 9 O -2.2509925 0.1128883 0.1128883 -0.1027769 -1.7734612 0.4673782 -0.1027769 0.4673782 -1.7734612 10 O -1.7734612 -0.1027769 0.4673782 0.1128883 -2.2509925 0.1128883 0.4673782 -0.1027769 -1.7734612 11 O -2.2509925 0.1128883 -0.1128883 -0.1027769 -1.7734612 -0.4673782 0.1027769 -0.4673782 -1.7734612 12 O -1.7734612 -0.4673782 0.1027769 -0.4673782 -1.7734612 -0.1027769 -0.1128883 0.1128883 -2.2509925 13 Al 2.5367159 -0.0000000 -0.0000000 0.0000000 2.5969738 0.3926037 0.0000000 -0.3926037 2.5969738 14 Al 2.5367159 -0.0000000 -0.0000000 0.0000000 2.5969738 -0.3926037 0.0000000 0.3926037 2.5969738 15 Al 2.5969738 0.3926037 -0.0000000 -0.3926037 2.5969738 0.0000000 0.0000000 0.0000000 2.5367159 16 Al 2.5969738 -0.3926037 -0.0000000 0.3926037 2.5969738 0.0000000 0.0000000 0.0000000 2.5367159 17 Al 2.5969738 -0.0000000 -0.3926037 0.0000000 2.5367159 0.0000000 0.3926037 0.0000000 2.5969738 18 Al 2.5969738 -0.0000000 0.3926037 0.0000000 2.5367159 0.0000000 -0.3926037 0.0000000 2.5969738 19 Cd 2.1891129 0.1615570 -0.1615570 0.1615570 2.1891129 -0.1615570 -0.1615570 -0.1615570 2.1891129 20 Cd 2.1891129 -0.1615570 0.1615570 -0.1615570 2.1891129 -0.1615570 0.1615570 -0.1615570 2.1891129 21 Cd 2.1891129 -0.1615570 -0.1615570 -0.1615570 2.1891129 0.1615570 -0.1615570 0.1615570 2.1891129 22 Cd 2.1891129 0.1615570 0.1615570 0.1615570 2.1891129 0.1615570 0.1615570 0.1615570 2.1891129 23 Te -1.0261192 -0.0000000 -0.0000000 0.0000000 -1.0261192 0.0000000 0.0000000 0.0000000 -1.0261192 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 138/138 Permutation basis: 5613/5613 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 235 Number of blocks in projector: 235 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 140 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 95 Use standard eigh solver. Tree of FC basis block matrices: - (235, 224), data: False |-- (95, 89), data: True |-- (140, 135), data: True ----- Solver_atoms: 1 -- 46 / 46 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 160 - Time: 0.068 Solver_block: 160 / 160 - Time: 0.038 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.108 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 138/138 Permutation basis: 5613/5613 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 235 Number of blocks in projector: 235 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 140 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 95 Use standard eigh solver. Tree of FC basis block matrices: - (235, 224), data: False |-- (95, 89), data: True |-- (140, 135), data: True Max drift after symmetrization by symfc projector: -0.00000000 (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 2026-01-07 23:22:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:22:22]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-43m (217) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.491387200000000 4.491387200000000 4.491387200000000 b 4.491387200000000 -4.491387200000000 4.491387200000000 c 4.491387200000000 4.491387200000000 -4.491387200000000 Atomic positions (fractional): 1 O 0.71404918714328 0.27578023598286 0.27578023598286 15.999 2 O 0.00000000000000 0.43826895116041 0.72421976401714 15.999 3 O 0.27578023598286 0.27578023598286 0.71404918714328 15.999 4 O 0.72421976401714 0.00000000000000 0.43826895116041 15.999 5 O 0.72421976401714 0.43826895116041 0.00000000000000 15.999 6 O 0.56173104883959 0.56173104883959 0.28595081285672 15.999 7 O 0.43826895116041 0.00000000000000 0.72421976401714 15.999 8 O 0.27578023598286 0.71404918714328 0.27578023598286 15.999 9 O 0.28595081285672 0.56173104883959 0.56173104883959 15.999 10 O 0.56173104883959 0.28595081285672 0.56173104883959 15.999 11 O 0.00000000000000 0.72421976401714 0.43826895116041 15.999 12 O 0.43826895116041 0.72421976401714 0.00000000000000 15.999 13 Al 0.50000000000000 0.75000000000000 0.25000000000000 26.982 14 Al 0.50000000000000 0.25000000000000 0.75000000000000 26.982 15 Al 0.75000000000000 0.25000000000000 0.50000000000000 26.982 16 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 17 Al 0.25000000000000 0.50000000000000 0.75000000000000 26.982 18 Al 0.75000000000000 0.50000000000000 0.25000000000000 26.982 19 Cd 0.00000000000000 0.00000000000000 0.64381683503746 112.411 20 Cd 0.00000000000000 0.64381683503746 0.00000000000000 112.411 21 Cd 0.64381683503746 0.00000000000000 0.00000000000000 112.411 22 Cd 0.35618316496254 0.35618316496254 0.35618316496254 112.411 23 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.982774400000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.982774400000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.982774400000000 Atomic positions (fractional): 1 O 0.41875564241122 0.85702459357164 0.85702459357164 15.999 > 1 2 O 0.58124435758878 0.14297540642836 0.85702459357164 15.999 > 2 3 O 0.35702459357164 0.35702459357164 0.91875564241122 15.999 > 3 4 O 0.35702459357164 0.08124435758878 0.64297540642836 15.999 > 4 5 O 0.85702459357164 0.14297540642836 0.58124435758878 15.999 > 5 6 O 0.14297540642836 0.14297540642836 0.41875564241122 15.999 > 6 7 O 0.14297540642836 0.58124435758878 0.85702459357164 15.999 > 7 8 O 0.85702459357164 0.41875564241122 0.85702459357164 15.999 > 8 9 O 0.41875564241122 0.14297540642836 0.14297540642836 15.999 > 9 10 O 0.14297540642836 0.41875564241122 0.14297540642836 15.999 > 10 11 O 0.08124435758878 0.35702459357164 0.64297540642836 15.999 > 11 12 O 0.14297540642836 0.85702459357164 0.58124435758878 15.999 > 12 13 O 0.91875564241122 0.35702459357164 0.35702459357164 15.999 > 1 14 O 0.08124435758878 0.64297540642836 0.35702459357164 15.999 > 2 15 O 0.85702459357164 0.85702459357164 0.41875564241122 15.999 > 3 16 O 0.85702459357164 0.58124435758878 0.14297540642836 15.999 > 4 17 O 0.35702459357164 0.64297540642836 0.08124435758878 15.999 > 5 18 O 0.64297540642836 0.64297540642836 0.91875564241122 15.999 > 6 19 O 0.64297540642836 0.08124435758878 0.35702459357164 15.999 > 7 20 O 0.35702459357164 0.91875564241122 0.35702459357164 15.999 > 8 21 O 0.91875564241122 0.64297540642836 0.64297540642836 15.999 > 9 22 O 0.64297540642836 0.91875564241122 0.64297540642836 15.999 > 10 23 O 0.58124435758878 0.85702459357164 0.14297540642836 15.999 > 11 24 O 0.64297540642836 0.35702459357164 0.08124435758878 15.999 > 12 25 Al 0.25000000000000 0.00000000000000 0.50000000000000 26.982 > 25 26 Al 0.25000000000000 0.50000000000000 0.00000000000000 26.982 > 26 27 Al 0.50000000000000 0.00000000000000 0.75000000000000 26.982 > 27 28 Al 0.00000000000000 0.50000000000000 0.75000000000000 26.982 > 28 29 Al 0.50000000000000 0.25000000000000 0.00000000000000 26.982 > 29 30 Al 0.00000000000000 0.25000000000000 0.50000000000000 26.982 > 30 31 Al 0.75000000000000 0.50000000000000 0.00000000000000 26.982 > 25 32 Al 0.75000000000000 0.00000000000000 0.50000000000000 26.982 > 26 33 Al 0.00000000000000 0.50000000000000 0.25000000000000 26.982 > 27 34 Al 0.50000000000000 0.00000000000000 0.25000000000000 26.982 > 28 35 Al 0.00000000000000 0.75000000000000 0.50000000000000 26.982 > 29 36 Al 0.50000000000000 0.75000000000000 0.00000000000000 26.982 > 30 37 Cd 0.32190841751873 0.32190841751873 0.67809158248127 112.411 > 37 38 Cd 0.82190841751873 0.17809158248127 0.82190841751873 112.411 > 38 39 Cd 0.17809158248127 0.82190841751873 0.82190841751873 112.411 > 39 40 Cd 0.17809158248127 0.17809158248127 0.17809158248127 112.411 > 40 41 Cd 0.82190841751873 0.82190841751873 0.17809158248127 112.411 > 37 42 Cd 0.32190841751873 0.67809158248127 0.32190841751873 112.411 > 38 43 Cd 0.67809158248127 0.32190841751873 0.32190841751873 112.411 > 39 44 Cd 0.67809158248127 0.67809158248127 0.67809158248127 112.411 > 40 45 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 45 46 Te 0.50000000000000 0.50000000000000 0.50000000000000 127.600 > 45 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.5339359 0.0000000 0.0000000 0.0000000 3.5339359 0.0000000 0.0000000 0.0000000 3.5339359 -------------------------- Born effective charges -------------------------- 1 O -2.2509925 -0.1128883 -0.1128883 0.1027769 -1.7734612 0.4673782 0.1027769 0.4673782 -1.7734612 2 O -2.2509925 -0.1128883 0.1128883 0.1027769 -1.7734612 -0.4673782 -0.1027769 -0.4673782 -1.7734612 3 O -1.7734612 0.4673782 0.1027769 0.4673782 -1.7734612 0.1027769 -0.1128883 -0.1128883 -2.2509925 4 O -1.7734612 -0.1027769 -0.4673782 0.1128883 -2.2509925 -0.1128883 -0.4673782 0.1027769 -1.7734612 5 O -1.7734612 -0.4673782 -0.1027769 -0.4673782 -1.7734612 0.1027769 0.1128883 -0.1128883 -2.2509925 6 O -1.7734612 0.4673782 -0.1027769 0.4673782 -1.7734612 -0.1027769 0.1128883 0.1128883 -2.2509925 7 O -1.7734612 0.1027769 -0.4673782 -0.1128883 -2.2509925 0.1128883 -0.4673782 -0.1027769 -1.7734612 8 O -1.7734612 0.1027769 0.4673782 -0.1128883 -2.2509925 -0.1128883 0.4673782 0.1027769 -1.7734612 9 O -2.2509925 0.1128883 0.1128883 -0.1027769 -1.7734612 0.4673782 -0.1027769 0.4673782 -1.7734612 10 O -1.7734612 -0.1027769 0.4673782 0.1128883 -2.2509925 0.1128883 0.4673782 -0.1027769 -1.7734612 11 O -2.2509925 0.1128883 -0.1128883 -0.1027769 -1.7734612 -0.4673782 0.1027769 -0.4673782 -1.7734612 12 O -1.7734612 -0.4673782 0.1027769 -0.4673782 -1.7734612 -0.1027769 -0.1128883 0.1128883 -2.2509925 13 Al 2.5367159 -0.0000000 -0.0000000 0.0000000 2.5969738 0.3926037 0.0000000 -0.3926037 2.5969738 14 Al 2.5367159 -0.0000000 -0.0000000 0.0000000 2.5969738 -0.3926037 0.0000000 0.3926037 2.5969738 15 Al 2.5969738 0.3926037 -0.0000000 -0.3926037 2.5969738 0.0000000 0.0000000 0.0000000 2.5367159 16 Al 2.5969738 -0.3926037 -0.0000000 0.3926037 2.5969738 0.0000000 0.0000000 0.0000000 2.5367159 17 Al 2.5969738 -0.0000000 -0.3926037 0.0000000 2.5367159 0.0000000 0.3926037 0.0000000 2.5969738 18 Al 2.5969738 -0.0000000 0.3926037 0.0000000 2.5367159 0.0000000 -0.3926037 0.0000000 2.5969738 19 Cd 2.1891129 0.1615570 -0.1615570 0.1615570 2.1891129 -0.1615570 -0.1615570 -0.1615570 2.1891129 20 Cd 2.1891129 -0.1615570 0.1615570 -0.1615570 2.1891129 -0.1615570 0.1615570 -0.1615570 2.1891129 21 Cd 2.1891129 -0.1615570 -0.1615570 -0.1615570 2.1891129 0.1615570 -0.1615570 0.1615570 2.1891129 22 Cd 2.1891129 0.1615570 0.1615570 0.1615570 2.1891129 0.1615570 0.1615570 0.1615570 2.1891129 23 Te -1.0261192 -0.0000000 -0.0000000 0.0000000 -1.0261192 0.0000000 0.0000000 0.0000000 -1.0261192 ---------------------------------------------------------------------------- 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): [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 45, 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: 0.00000009 (xzy) 0.00000009 (xzy) 0.00000009 (xyz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xz) 0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:22:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:22:26]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-43m (217) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.491387200000000 4.491387200000000 4.491387200000000 b 4.491387200000000 -4.491387200000000 4.491387200000000 c 4.491387200000000 4.491387200000000 -4.491387200000000 Atomic positions (fractional): 1 O 0.71404918714328 0.27578023598286 0.27578023598286 15.999 2 O 0.00000000000000 0.43826895116041 0.72421976401714 15.999 3 O 0.27578023598286 0.27578023598286 0.71404918714328 15.999 4 O 0.72421976401714 0.00000000000000 0.43826895116041 15.999 5 O 0.72421976401714 0.43826895116041 0.00000000000000 15.999 6 O 0.56173104883959 0.56173104883959 0.28595081285672 15.999 7 O 0.43826895116041 0.00000000000000 0.72421976401714 15.999 8 O 0.27578023598286 0.71404918714328 0.27578023598286 15.999 9 O 0.28595081285672 0.56173104883959 0.56173104883959 15.999 10 O 0.56173104883959 0.28595081285672 0.56173104883959 15.999 11 O 0.00000000000000 0.72421976401714 0.43826895116041 15.999 12 O 0.43826895116041 0.72421976401714 0.00000000000000 15.999 13 Al 0.50000000000000 0.75000000000000 0.25000000000000 26.982 14 Al 0.50000000000000 0.25000000000000 0.75000000000000 26.982 15 Al 0.75000000000000 0.25000000000000 0.50000000000000 26.982 16 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 17 Al 0.25000000000000 0.50000000000000 0.75000000000000 26.982 18 Al 0.75000000000000 0.50000000000000 0.25000000000000 26.982 19 Cd 0.00000000000000 0.00000000000000 0.64381683503746 112.411 20 Cd 0.00000000000000 0.64381683503746 0.00000000000000 112.411 21 Cd 0.64381683503746 0.00000000000000 0.00000000000000 112.411 22 Cd 0.35618316496254 0.35618316496254 0.35618316496254 112.411 23 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.982774400000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.982774400000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.982774400000000 Atomic positions (fractional): 1 O 0.41875564241122 0.85702459357164 0.85702459357164 15.999 > 1 2 O 0.58124435758878 0.14297540642836 0.85702459357164 15.999 > 2 3 O 0.35702459357164 0.35702459357164 0.91875564241122 15.999 > 3 4 O 0.35702459357164 0.08124435758878 0.64297540642836 15.999 > 4 5 O 0.85702459357164 0.14297540642836 0.58124435758878 15.999 > 5 6 O 0.14297540642836 0.14297540642836 0.41875564241122 15.999 > 6 7 O 0.14297540642836 0.58124435758878 0.85702459357164 15.999 > 7 8 O 0.85702459357164 0.41875564241122 0.85702459357164 15.999 > 8 9 O 0.41875564241122 0.14297540642836 0.14297540642836 15.999 > 9 10 O 0.14297540642836 0.41875564241122 0.14297540642836 15.999 > 10 11 O 0.08124435758878 0.35702459357164 0.64297540642836 15.999 > 11 12 O 0.14297540642836 0.85702459357164 0.58124435758878 15.999 > 12 13 O 0.91875564241122 0.35702459357164 0.35702459357164 15.999 > 1 14 O 0.08124435758878 0.64297540642836 0.35702459357164 15.999 > 2 15 O 0.85702459357164 0.85702459357164 0.41875564241122 15.999 > 3 16 O 0.85702459357164 0.58124435758878 0.14297540642836 15.999 > 4 17 O 0.35702459357164 0.64297540642836 0.08124435758878 15.999 > 5 18 O 0.64297540642836 0.64297540642836 0.91875564241122 15.999 > 6 19 O 0.64297540642836 0.08124435758878 0.35702459357164 15.999 > 7 20 O 0.35702459357164 0.91875564241122 0.35702459357164 15.999 > 8 21 O 0.91875564241122 0.64297540642836 0.64297540642836 15.999 > 9 22 O 0.64297540642836 0.91875564241122 0.64297540642836 15.999 > 10 23 O 0.58124435758878 0.85702459357164 0.14297540642836 15.999 > 11 24 O 0.64297540642836 0.35702459357164 0.08124435758878 15.999 > 12 25 Al 0.25000000000000 0.00000000000000 0.50000000000000 26.982 > 25 26 Al 0.25000000000000 0.50000000000000 0.00000000000000 26.982 > 26 27 Al 0.50000000000000 0.00000000000000 0.75000000000000 26.982 > 27 28 Al 0.00000000000000 0.50000000000000 0.75000000000000 26.982 > 28 29 Al 0.50000000000000 0.25000000000000 0.00000000000000 26.982 > 29 30 Al 0.00000000000000 0.25000000000000 0.50000000000000 26.982 > 30 31 Al 0.75000000000000 0.50000000000000 0.00000000000000 26.982 > 25 32 Al 0.75000000000000 0.00000000000000 0.50000000000000 26.982 > 26 33 Al 0.00000000000000 0.50000000000000 0.25000000000000 26.982 > 27 34 Al 0.50000000000000 0.00000000000000 0.25000000000000 26.982 > 28 35 Al 0.00000000000000 0.75000000000000 0.50000000000000 26.982 > 29 36 Al 0.50000000000000 0.75000000000000 0.00000000000000 26.982 > 30 37 Cd 0.32190841751873 0.32190841751873 0.67809158248127 112.411 > 37 38 Cd 0.82190841751873 0.17809158248127 0.82190841751873 112.411 > 38 39 Cd 0.17809158248127 0.82190841751873 0.82190841751873 112.411 > 39 40 Cd 0.17809158248127 0.17809158248127 0.17809158248127 112.411 > 40 41 Cd 0.82190841751873 0.82190841751873 0.17809158248127 112.411 > 37 42 Cd 0.32190841751873 0.67809158248127 0.32190841751873 112.411 > 38 43 Cd 0.67809158248127 0.32190841751873 0.32190841751873 112.411 > 39 44 Cd 0.67809158248127 0.67809158248127 0.67809158248127 112.411 > 40 45 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 45 46 Te 0.50000000000000 0.50000000000000 0.50000000000000 127.600 > 45 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.5339359 0.0000000 0.0000000 0.0000000 3.5339359 0.0000000 0.0000000 0.0000000 3.5339359 -------------------------- Born effective charges -------------------------- 1 O -2.2509925 -0.1128883 -0.1128883 0.1027769 -1.7734612 0.4673782 0.1027769 0.4673782 -1.7734612 2 O -2.2509925 -0.1128883 0.1128883 0.1027769 -1.7734612 -0.4673782 -0.1027769 -0.4673782 -1.7734612 3 O -1.7734612 0.4673782 0.1027769 0.4673782 -1.7734612 0.1027769 -0.1128883 -0.1128883 -2.2509925 4 O -1.7734612 -0.1027769 -0.4673782 0.1128883 -2.2509925 -0.1128883 -0.4673782 0.1027769 -1.7734612 5 O -1.7734612 -0.4673782 -0.1027769 -0.4673782 -1.7734612 0.1027769 0.1128883 -0.1128883 -2.2509925 6 O -1.7734612 0.4673782 -0.1027769 0.4673782 -1.7734612 -0.1027769 0.1128883 0.1128883 -2.2509925 7 O -1.7734612 0.1027769 -0.4673782 -0.1128883 -2.2509925 0.1128883 -0.4673782 -0.1027769 -1.7734612 8 O -1.7734612 0.1027769 0.4673782 -0.1128883 -2.2509925 -0.1128883 0.4673782 0.1027769 -1.7734612 9 O -2.2509925 0.1128883 0.1128883 -0.1027769 -1.7734612 0.4673782 -0.1027769 0.4673782 -1.7734612 10 O -1.7734612 -0.1027769 0.4673782 0.1128883 -2.2509925 0.1128883 0.4673782 -0.1027769 -1.7734612 11 O -2.2509925 0.1128883 -0.1128883 -0.1027769 -1.7734612 -0.4673782 0.1027769 -0.4673782 -1.7734612 12 O -1.7734612 -0.4673782 0.1027769 -0.4673782 -1.7734612 -0.1027769 -0.1128883 0.1128883 -2.2509925 13 Al 2.5367159 -0.0000000 -0.0000000 0.0000000 2.5969738 0.3926037 0.0000000 -0.3926037 2.5969738 14 Al 2.5367159 -0.0000000 -0.0000000 0.0000000 2.5969738 -0.3926037 0.0000000 0.3926037 2.5969738 15 Al 2.5969738 0.3926037 -0.0000000 -0.3926037 2.5969738 0.0000000 0.0000000 0.0000000 2.5367159 16 Al 2.5969738 -0.3926037 -0.0000000 0.3926037 2.5969738 0.0000000 0.0000000 0.0000000 2.5367159 17 Al 2.5969738 -0.0000000 -0.3926037 0.0000000 2.5367159 0.0000000 0.3926037 0.0000000 2.5969738 18 Al 2.5969738 -0.0000000 0.3926037 0.0000000 2.5367159 0.0000000 -0.3926037 0.0000000 2.5969738 19 Cd 2.1891129 0.1615570 -0.1615570 0.1615570 2.1891129 -0.1615570 -0.1615570 -0.1615570 2.1891129 20 Cd 2.1891129 -0.1615570 0.1615570 -0.1615570 2.1891129 -0.1615570 0.1615570 -0.1615570 2.1891129 21 Cd 2.1891129 -0.1615570 -0.1615570 -0.1615570 2.1891129 0.1615570 -0.1615570 0.1615570 2.1891129 22 Cd 2.1891129 0.1615570 0.1615570 0.1615570 2.1891129 0.1615570 0.1615570 0.1615570 2.1891129 23 Te -1.0261192 -0.0000000 -0.0000000 0.0000000 -1.0261192 0.0000000 0.0000000 0.0000000 -1.0261192 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000009 (xzy) 0.00000009 (xzy) 0.00000009 (xyz) 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: 0.58, Number of G-points: 321, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/29) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 Number of triplets: 29 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 2.100 ( -0.000 -0.000 0.000) 0.000 2.100 ( 0.000 0.000 0.000) 0.000 2.100 ( 0.000 0.000 0.000) 0.000 2.390 ( 0.000 -0.000 0.000) 0.000 2.390 ( -0.000 0.000 0.000) 0.000 2.390 ( 0.000 0.000 0.000) 0.000 3.376 ( -0.000 -0.000 0.000) 0.000 3.376 ( 0.000 0.000 0.000) 0.000 3.376 ( 0.000 -0.000 0.000) 0.000 3.391 ( -0.000 -0.000 0.000) 0.000 3.391 ( 0.000 -0.000 0.000) 0.000 3.762 ( 0.000 0.000 0.000) 0.000 4.573 ( 0.000 0.000 0.000) 0.000 4.573 ( 0.000 0.000 0.000) 0.000 4.573 ( -0.000 0.000 0.000) 0.000 4.772 ( 0.000 -0.000 0.000) 0.000 4.772 ( 0.000 0.000 0.000) 0.000 4.772 ( 0.000 0.000 0.000) 0.000 4.942 ( 0.000 0.000 0.000) 0.000 5.730 ( 0.000 -0.000 0.000) 0.000 5.730 ( 0.000 0.000 0.000) 0.000 5.730 ( 0.000 0.000 0.000) 0.000 7.138 ( 0.000 0.000 0.000) 0.000 7.469 ( 0.000 0.000 0.000) 0.000 7.469 ( -0.000 -0.000 0.000) 0.000 7.736 ( -0.000 -0.000 0.000) 0.000 7.736 ( 0.000 0.000 0.000) 0.000 7.736 ( 0.000 0.000 0.000) 0.000 8.557 ( 0.000 -0.000 0.000) 0.000 8.557 ( 0.000 -0.000 0.000) 0.000 8.557 ( 0.000 0.000 0.000) 0.000 10.803 ( 0.000 0.000 0.000) 0.000 10.803 ( 0.000 0.000 0.000) 0.000 10.803 ( 0.000 0.000 0.000) 0.000 12.031 ( -0.000 -0.000 0.000) 0.000 12.031 ( 0.000 -0.000 0.000) 0.000 12.031 ( 0.000 0.000 0.000) 0.000 12.453 ( 0.000 0.000 0.000) 0.000 12.453 ( 0.000 -0.000 0.000) 0.000 12.453 ( 0.000 0.000 0.000) 0.000 13.529 ( 0.000 0.000 0.000) 0.000 13.529 ( -0.000 -0.000 0.000) 0.000 16.228 ( 0.000 0.000 0.000) 0.000 16.455 ( 0.000 0.000 0.000) 0.000 16.455 ( -0.000 0.000 0.000) 0.000 16.455 ( -0.000 -0.000 0.000) 0.000 17.120 ( 0.000 0.000 0.000) 0.000 17.120 ( 0.000 0.000 0.000) 0.000 19.371 ( -0.000 -0.000 0.000) 0.000 19.371 ( -0.000 0.000 0.000) 0.000 19.371 ( -0.000 0.000 0.000) 0.000 20.385 ( -0.000 -0.000 0.000) 0.000 20.385 ( 0.000 -0.000 0.000) 0.000 20.385 ( -0.000 -0.000 0.000) 0.000 23.578 ( -0.000 0.000 0.000) 0.000 24.270 ( 0.000 -0.000 0.000) 0.000 24.270 ( 0.000 0.000 0.000) 0.000 24.270 ( -0.000 -0.000 0.000) 0.000 24.673 ( -0.000 0.000 0.000) 0.000 24.673 ( 0.000 -0.000 0.000) 0.000 24.673 ( 0.000 0.000 0.000) 0.000 24.991 ( -0.000 -0.000 0.000) 0.000 24.991 ( 0.000 0.000 0.000) 0.000 25.602 ( -0.000 0.000 0.000) 0.000 25.602 ( 0.000 0.000 0.000) 0.000 25.602 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 1 (2/29) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.555 ( 0.000 19.040 19.040) 26.926 0.569 ( 0.000 19.517 19.517) 27.601 1.107 ( 0.000 37.346 37.346) 52.815 2.062 ( 0.000 -2.616 -2.616) 3.700 2.078 ( 0.000 -1.311 -1.311) 1.854 2.097 ( 0.000 0.349 0.349) 0.493 2.408 ( 0.000 1.133 1.133) 1.603 2.418 ( 0.000 1.669 1.669) 2.360 2.433 ( 0.000 2.927 2.927) 4.139 3.309 ( 0.000 -4.348 -4.348) 6.149 3.360 ( 0.000 -2.089 -2.089) 2.955 3.395 ( 0.000 -0.090 -0.090) 0.128 3.440 ( 0.000 4.436 4.436) 6.273 3.530 ( 0.000 -5.753 -5.753) 8.135 4.039 ( 0.000 9.782 9.782) 13.834 4.295 ( 0.000 -16.257 -16.257) 22.991 4.564 ( 0.000 -0.623 -0.623) 0.881 4.570 ( 0.000 -0.164 -0.164) 0.233 4.650 ( 0.000 0.918 0.918) 1.299 4.761 ( 0.000 -0.888 -0.888) 1.256 4.796 ( 0.000 1.519 1.519) 2.148 5.573 ( 0.000 27.058 27.058) 38.265 5.725 ( 0.000 -0.325 -0.325) 0.459 5.743 ( 0.000 0.579 0.579) 0.819 5.971 ( 0.000 -1.816 -1.816) 2.568 7.084 ( 0.000 -3.698 -3.698) 5.229 7.366 ( 0.000 -6.673 -6.673) 9.437 7.475 ( 0.000 0.523 0.523) 0.739 7.685 ( 0.000 -3.375 -3.375) 4.773 7.715 ( 0.000 -1.727 -1.727) 2.443 7.775 ( 0.000 2.514 2.514) 3.556 8.579 ( 0.000 1.276 1.276) 1.804 8.611 ( 0.000 3.639 3.639) 5.146 8.766 ( 0.000 5.696 5.696) 8.055 10.649 ( 0.000 -10.147 -10.147) 14.351 10.699 ( 0.000 -7.203 -7.203) 10.186 10.773 ( 0.000 -2.016 -2.016) 2.850 11.951 ( 0.000 -7.797 -7.797) 11.027 12.056 ( 0.000 1.022 1.022) 1.446 12.380 ( 0.000 -1.866 -1.866) 2.639 12.394 ( 0.000 -0.939 -0.939) 1.328 12.446 ( 0.000 -1.783 -1.783) 2.522 12.742 ( 0.000 -2.769 -2.769) 3.915 13.568 ( 0.000 2.485 2.485) 3.515 13.674 ( 0.000 8.636 8.636) 12.213 16.219 ( 0.000 -0.700 -0.700) 0.991 16.380 ( 0.000 -4.062 -4.062) 5.744 16.454 ( 0.000 -0.010 -0.010) 0.014 16.527 ( 0.000 5.016 5.016) 7.093 17.195 ( 0.000 5.129 5.129) 7.253 17.291 ( 0.000 10.738 10.738) 15.186 19.297 ( 0.000 -4.822 -4.822) 6.819 19.322 ( 0.000 -3.237 -3.237) 4.578 19.707 ( 0.000 -3.201 -3.201) 4.527 20.290 ( 0.000 -6.644 -6.644) 9.396 20.415 ( 0.000 2.412 2.412) 3.411 21.101 ( 0.000 3.672 3.672) 5.192 23.611 ( 0.000 2.264 2.264) 3.202 24.248 ( 0.000 -1.580 -1.580) 2.234 24.259 ( 0.000 -0.771 -0.771) 1.090 24.673 ( 0.000 -0.059 -0.059) 0.084 24.682 ( 0.000 0.551 0.551) 0.779 24.682 ( 0.000 0.568 0.568) 0.803 24.938 ( 0.000 -3.376 -3.376) 4.775 25.006 ( 0.000 1.036 1.036) 1.465 25.596 ( 0.000 -0.453 -0.453) 0.640 25.614 ( 0.000 0.785 0.785) 1.110 25.641 ( 0.000 2.246 2.246) 3.177 26.069 ( 0.000 -0.870 -0.870) 1.231 ======================= Grid point 2 (3/29) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.030 ( 0.000 14.418 14.418) 20.390 1.062 ( 0.000 15.548 15.548) 21.988 1.735 ( 0.000 -0.712 -0.712) 1.007 2.030 ( 0.000 -2.303 -2.303) 3.258 2.121 ( 0.000 2.682 2.682) 3.792 2.252 ( 0.000 21.141 21.141) 29.897 2.459 ( 0.000 2.904 2.904) 4.107 2.466 ( 0.000 3.211 3.211) 4.541 2.546 ( 0.000 5.044 5.044) 7.133 3.152 ( 0.000 -6.468 -6.468) 9.147 3.286 ( 0.000 -2.795 -2.795) 3.953 3.359 ( 0.000 -3.257 -3.257) 4.607 3.463 ( 0.000 1.068 1.068) 1.511 3.619 ( 0.000 8.172 8.172) 11.557 3.959 ( 0.000 -7.436 -7.436) 10.516 4.260 ( 0.000 4.935 4.935) 6.979 4.552 ( 0.000 0.305 0.305) 0.431 4.570 ( 0.000 0.194 0.194) 0.274 4.685 ( 0.000 1.091 1.091) 1.542 4.727 ( 0.000 -0.703 -0.703) 0.994 4.842 ( 0.000 1.526 1.526) 2.158 5.700 ( 0.000 -4.895 -4.895) 6.922 5.712 ( 0.000 -0.429 -0.429) 0.607 5.968 ( 0.000 2.810 2.810) 3.974 6.344 ( 0.000 27.434 27.434) 38.798 6.945 ( 0.000 -5.984 -5.984) 8.463 7.140 ( 0.000 -8.995 -8.995) 12.720 7.492 ( 0.000 -0.096 -0.096) 0.135 7.581 ( 0.000 -2.847 -2.847) 4.026 7.643 ( 0.000 -3.090 -3.090) 4.370 7.853 ( 0.000 2.626 2.626) 3.714 8.602 ( 0.000 -0.169 -0.169) 0.240 8.735 ( 0.000 4.706 4.706) 6.655 8.978 ( 0.000 9.253 9.253) 13.086 10.306 ( 0.000 -13.310 -13.310) 18.823 10.426 ( 0.000 -11.948 -11.948) 16.896 10.707 ( 0.000 -2.321 -2.321) 3.282 11.614 ( 0.000 -14.155 -14.155) 20.018 12.040 ( 0.000 -2.250 -2.250) 3.183 12.319 ( 0.000 -5.572 -5.572) 7.879 12.398 ( 0.000 1.830 1.830) 2.588 12.435 ( 0.000 2.774 2.774) 3.923 12.694 ( 0.000 -0.610 -0.610) 0.863 13.646 ( 0.000 2.868 2.868) 4.056 13.921 ( 0.000 8.228 8.228) 11.636 16.182 ( 0.000 -2.039 -2.039) 2.883 16.288 ( 0.000 -2.022 -2.022) 2.859 16.456 ( 0.000 0.172 0.172) 0.243 16.715 ( 0.000 7.996 7.996) 11.308 17.374 ( 0.000 6.937 6.937) 9.810 17.640 ( 0.000 13.378 13.378) 18.919 19.132 ( 0.000 -6.663 -6.663) 9.423 19.220 ( 0.000 -3.367 -3.367) 4.761 19.569 ( 0.000 -6.116 -6.116) 8.649 20.033 ( 0.000 -11.390 -11.390) 16.108 20.514 ( 0.000 4.252 4.252) 6.013 21.223 ( 0.000 4.617 4.617) 6.529 23.698 ( 0.000 3.890 3.890) 5.501 24.185 ( 0.000 -2.890 -2.890) 4.087 24.232 ( 0.000 -1.027 -1.027) 1.452 24.670 ( 0.000 -0.088 -0.088) 0.124 24.700 ( 0.000 0.678 0.678) 0.959 24.701 ( 0.000 0.675 0.675) 0.954 24.833 ( 0.000 -3.727 -3.727) 5.271 25.043 ( 0.000 1.438 1.438) 2.033 25.579 ( 0.000 -0.695 -0.695) 0.983 25.642 ( 0.000 1.123 1.123) 1.588 25.691 ( 0.000 0.883 0.883) 1.249 26.051 ( 0.000 -0.110 -0.110) 0.155 ======================= Grid point 3 (4/29) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.295 ( 0.000 3.098 3.098) 4.381 1.421 ( 0.000 10.114 10.114) 14.303 1.627 ( 0.000 -1.475 -1.475) 2.087 1.943 ( 0.000 -3.835 -3.835) 5.423 2.199 ( 0.000 3.315 3.315) 4.689 2.394 ( 0.000 -2.030 -2.030) 2.871 2.578 ( 0.000 5.408 5.408) 7.649 2.693 ( 0.000 4.957 4.957) 7.011 2.907 ( 0.000 13.295 13.295) 18.803 2.974 ( 0.000 -6.112 -6.112) 8.643 3.212 ( 0.000 -6.186 -6.186) 8.748 3.244 ( 0.000 1.166 1.166) 1.649 3.560 ( 0.000 4.995 4.995) 7.064 3.862 ( 0.000 -0.809 -0.809) 1.144 3.876 ( 0.000 9.494 9.494) 13.426 4.284 ( 0.000 -1.992 -1.992) 2.817 4.573 ( 0.000 -0.118 -0.118) 0.167 4.581 ( 0.000 0.543 0.543) 0.768 4.646 ( 0.000 -1.835 -1.835) 2.596 4.834 ( 0.000 7.200 7.200) 10.182 4.870 ( 0.000 0.408 0.408) 0.577 5.489 ( 0.000 -9.390 -9.390) 13.280 5.705 ( 0.000 -0.046 -0.046) 0.065 6.102 ( 0.000 5.720 5.720) 8.089 6.778 ( 0.000 -5.166 -5.166) 7.305 6.891 ( 0.000 -8.386 -8.386) 11.860 7.038 ( 0.000 20.306 20.306) 28.717 7.445 ( 0.000 -0.703 -0.703) 0.995 7.567 ( 0.000 -2.037 -2.037) 2.880 7.580 ( 0.000 1.248 1.248) 1.764 7.892 ( 0.000 -0.397 -0.397) 0.561 8.549 ( 0.000 -3.525 -3.525) 4.986 8.847 ( 0.000 3.038 3.038) 4.297 9.266 ( 0.000 11.176 11.176) 15.805 9.974 ( 0.000 -9.332 -9.332) 13.198 10.063 ( 0.000 -13.422 -13.422) 18.982 10.665 ( 0.000 -0.520 -0.520) 0.736 11.254 ( 0.000 -10.558 -10.558) 14.932 11.965 ( 0.000 -2.432 -2.432) 3.439 12.174 ( 0.000 -4.104 -4.104) 5.805 12.441 ( 0.000 1.066 1.066) 1.508 12.524 ( 0.000 2.795 2.795) 3.953 12.690 ( 0.000 0.072 0.072) 0.102 13.715 ( 0.000 1.870 1.870) 2.645 14.104 ( 0.000 4.599 4.599) 6.504 16.123 ( 0.000 -1.750 -1.750) 2.475 16.259 ( 0.000 -0.425 -0.425) 0.601 16.463 ( 0.000 0.223 0.223) 0.316 16.934 ( 0.000 6.867 6.867) 9.711 17.535 ( 0.000 4.007 4.007) 5.667 17.990 ( 0.000 10.884 10.884) 15.392 18.942 ( 0.000 -6.571 -6.571) 9.293 19.184 ( 0.000 1.547 1.547) 2.187 19.409 ( 0.000 -4.634 -4.634) 6.554 19.690 ( 0.000 -12.412 -12.412) 17.553 20.622 ( 0.000 3.045 3.045) 4.307 21.335 ( 0.000 3.106 3.106) 4.393 23.817 ( 0.000 4.457 4.457) 6.303 24.091 ( 0.000 -3.741 -3.741) 5.291 24.207 ( 0.000 -0.700 -0.700) 0.990 24.668 ( 0.000 -0.066 -0.066) 0.093 24.712 ( 0.000 -0.166 -0.166) 0.235 24.716 ( 0.000 0.425 0.425) 0.601 24.752 ( 0.000 -1.649 -1.649) 2.332 25.079 ( 0.000 1.016 1.016) 1.436 25.561 ( 0.000 -0.544 -0.544) 0.769 25.670 ( 0.000 0.803 0.803) 1.135 25.688 ( 0.000 -0.729 -0.729) 1.031 26.064 ( 0.000 0.759 0.759) 1.074 ======================= Grid point 4 (5/29) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.292 ( 0.000 0.000 0.000) 0.000 1.587 ( 0.000 0.000 0.000) 0.000 1.643 ( 0.000 0.000 0.000) 0.000 1.863 ( 0.000 0.000 0.000) 0.000 2.283 ( 0.000 -0.000 -0.000) 0.000 2.327 ( 0.000 0.000 0.000) 0.000 2.695 ( 0.000 -0.000 -0.000) 0.000 2.792 ( 0.000 0.000 0.000) 0.000 2.838 ( 0.000 0.000 0.000) 0.000 3.035 ( 0.000 0.000 0.000) 0.000 3.105 ( 0.000 0.000 0.000) 0.000 3.310 ( 0.000 0.000 0.000) 0.000 3.656 ( 0.000 0.000 0.000) 0.000 3.857 ( 0.000 0.000 0.000) 0.000 4.037 ( 0.000 0.000 0.000) 0.000 4.244 ( 0.000 -0.000 -0.000) 0.000 4.544 ( 0.000 0.000 0.000) 0.000 4.591 ( 0.000 0.000 0.000) 0.000 4.628 ( 0.000 0.000 0.000) 0.000 4.873 ( 0.000 0.000 0.000) 0.000 5.012 ( 0.000 0.000 0.000) 0.000 5.281 ( 0.000 0.000 0.000) 0.000 5.705 ( 0.000 0.000 0.000) 0.000 6.205 ( 0.000 0.000 0.000) 0.000 6.721 ( 0.000 -0.000 -0.000) 0.000 6.727 ( 0.000 0.000 0.000) 0.000 7.279 ( 0.000 0.000 0.000) 0.000 7.538 ( 0.000 0.000 0.000) 0.000 7.569 ( 0.000 -0.000 -0.000) 0.000 7.587 ( 0.000 0.000 0.000) 0.000 7.839 ( 0.000 0.000 0.000) 0.000 8.473 ( 0.000 0.000 0.000) 0.000 8.891 ( 0.000 0.000 0.000) 0.000 9.514 ( 0.000 0.000 0.000) 0.000 9.781 ( 0.000 0.000 0.000) 0.000 9.838 ( 0.000 0.000 0.000) 0.000 10.666 ( 0.000 0.000 0.000) 0.000 11.092 ( 0.000 0.000 0.000) 0.000 11.929 ( 0.000 0.000 0.000) 0.000 12.114 ( 0.000 0.000 0.000) 0.000 12.456 ( 0.000 0.000 0.000) 0.000 12.566 ( 0.000 0.000 0.000) 0.000 12.691 ( 0.000 0.000 0.000) 0.000 13.742 ( 0.000 0.000 0.000) 0.000 14.169 ( 0.000 0.000 0.000) 0.000 16.098 ( 0.000 0.000 0.000) 0.000 16.254 ( 0.000 0.000 0.000) 0.000 16.466 ( 0.000 0.000 0.000) 0.000 17.042 ( 0.000 0.000 0.000) 0.000 17.588 ( 0.000 0.000 0.000) 0.000 18.167 ( 0.000 0.000 0.000) 0.000 18.827 ( 0.000 0.000 0.000) 0.000 19.276 ( 0.000 -0.000 -0.000) 0.000 19.341 ( 0.000 0.000 0.000) 0.000 19.438 ( 0.000 0.000 0.000) 0.000 20.667 ( 0.000 0.000 0.000) 0.000 21.381 ( 0.000 0.000 0.000) 0.000 23.911 ( 0.000 0.000 0.000) 0.000 24.008 ( 0.000 0.000 0.000) 0.000 24.197 ( 0.000 0.000 0.000) 0.000 24.667 ( 0.000 0.000 0.000) 0.000 24.699 ( 0.000 0.000 0.000) 0.000 24.722 ( 0.000 0.000 0.000) 0.000 24.738 ( 0.000 0.000 0.000) 0.000 25.094 ( 0.000 0.000 0.000) 0.000 25.553 ( 0.000 0.000 0.000) 0.000 25.674 ( 0.000 0.000 0.000) 0.000 25.682 ( 0.000 0.000 0.000) 0.000 26.077 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 10 (6/29) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.925 ( 10.164 10.164 18.981) 23.810 0.934 ( 9.982 9.982 18.806) 23.515 1.711 ( 7.501 7.501 17.549) 20.506 2.039 ( -0.710 -0.710 -2.491) 2.686 2.066 ( 0.159 0.159 2.327) 2.338 2.145 ( 8.199 8.199 13.071) 17.473 2.428 ( 1.745 1.745 0.191) 2.476 2.479 ( 0.782 0.782 4.037) 4.186 2.489 ( 0.756 0.756 5.465) 5.569 3.222 ( -2.708 -2.708 -6.771) 7.779 3.298 ( -3.814 -3.814 -1.278) 5.543 3.398 ( 2.107 2.107 -3.563) 4.645 3.493 ( 0.974 0.974 5.566) 5.734 3.504 ( 0.215 0.215 3.174) 3.189 4.016 ( -5.426 -5.426 -13.158) 15.232 4.228 ( 6.682 6.682 7.478) 12.050 4.549 ( -0.569 -0.569 -1.138) 1.394 4.566 ( -0.011 -0.011 0.410) 0.410 4.677 ( 0.476 0.476 2.306) 2.402 4.761 ( -2.524 -2.524 0.727) 3.643 4.801 ( -1.771 -1.771 3.211) 4.072 5.715 ( -0.659 -0.659 -2.226) 2.413 5.757 ( -0.554 -0.554 2.301) 2.430 5.928 ( 0.642 0.642 -3.300) 3.423 6.137 ( 18.008 18.008 30.051) 39.390 6.996 ( -2.215 -2.215 -6.336) 7.068 7.198 ( 0.127 0.127 -15.918) 15.919 7.467 ( -8.103 -8.103 6.120) 12.991 7.642 ( -0.719 -0.719 -5.386) 5.481 7.657 ( -1.421 -1.421 -1.372) 2.433 7.830 ( 0.842 0.842 4.505) 4.659 8.625 ( -0.774 -0.774 3.098) 3.286 8.658 ( -0.201 -0.201 5.227) 5.235 8.925 ( 7.652 7.652 8.370) 13.681 10.448 ( -4.281 -4.281 -15.991) 17.099 10.462 ( -3.695 -3.695 -16.819) 17.612 10.733 ( -6.127 -6.127 1.535) 8.799 11.776 ( -6.485 -6.485 -16.805) 19.144 12.011 ( -7.090 -7.090 3.636) 10.665 12.231 ( -1.892 -1.892 -8.815) 9.212 12.398 ( 0.671 0.671 2.182) 2.379 12.435 ( -2.665 -2.665 2.980) 4.804 12.824 ( 12.245 12.245 -6.399) 18.461 13.527 ( 9.528 9.528 -9.675) 16.589 13.913 ( -4.989 -4.989 22.493) 23.574 16.200 ( -0.317 -0.317 -1.877) 1.930 16.282 ( 2.088 2.088 -9.277) 9.736 16.495 ( -5.961 -5.961 8.535) 11.996 16.636 ( 2.872 2.872 9.508) 10.339 17.345 ( 8.639 8.639 5.021) 13.209 17.520 ( 3.494 3.494 17.672) 18.350 19.181 ( -2.688 -2.688 -8.988) 9.759 19.224 ( -1.839 -1.839 -6.151) 6.679 19.645 ( -1.936 -1.936 -5.471) 6.118 20.224 ( -7.789 -7.789 -2.987) 11.414 20.326 ( -6.302 -6.302 1.372) 9.017 21.227 ( 12.552 12.552 -0.055) 17.752 23.670 ( 1.932 1.932 4.198) 5.009 24.217 ( -1.747 -1.747 -1.819) 3.069 24.227 ( -1.494 -1.494 -1.361) 2.513 24.670 ( 0.007 0.007 -0.357) 0.357 24.695 ( 0.534 0.534 0.694) 1.026 24.696 ( 0.516 0.516 0.805) 1.086 24.868 ( 1.902 1.902 -8.577) 8.989 25.026 ( -1.981 -1.981 4.820) 5.575 25.563 ( -2.694 -2.694 -0.212) 3.816 25.657 ( 2.417 2.417 0.560) 3.464 25.693 ( 1.949 1.949 2.858) 3.971 26.039 ( -2.242 -2.242 -0.454) 3.203 ======================= Grid point 11 (7/29) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.264 ( 6.008 6.336 10.518) 13.670 1.303 ( 3.864 9.902 12.762) 16.609 1.689 ( 0.173 -5.318 -4.835) 7.190 2.001 ( 1.242 -1.177 -2.320) 2.882 2.105 ( -3.588 3.108 1.586) 5.005 2.434 ( 2.465 -0.378 -1.055) 2.708 2.530 ( -0.554 0.353 6.690) 6.723 2.605 ( -2.705 3.115 6.275) 7.510 2.720 ( 7.633 16.614 19.459) 26.701 3.081 ( 1.338 -5.134 -3.490) 6.350 3.234 ( -2.440 -1.746 -1.697) 3.447 3.369 ( 8.013 -3.474 -1.448) 8.853 3.532 ( 2.993 1.243 5.009) 5.966 3.672 ( -5.195 10.110 3.385) 11.860 3.864 ( -2.573 -1.084 -0.544) 2.845 4.354 ( 6.175 0.105 1.828) 6.441 4.537 ( -2.351 1.419 -0.474) 2.787 4.586 ( -0.172 -0.288 2.348) 2.372 4.688 ( -0.477 -4.591 -0.329) 4.627 4.751 ( -1.360 3.470 1.877) 4.173 4.845 ( -3.277 -1.126 6.457) 7.328 5.613 ( 2.080 -3.888 -9.212) 10.212 5.744 ( 0.988 -4.766 2.532) 5.487 5.974 ( -4.947 5.360 3.362) 8.031 6.801 ( 11.258 20.629 19.490) 30.531 6.854 ( 0.939 -3.372 -7.244) 8.045 6.975 ( 1.772 0.046 -11.372) 11.509 7.424 ( -6.855 -4.591 0.810) 8.290 7.553 ( -0.693 -1.190 -3.969) 4.201 7.631 ( -4.499 -6.962 6.218) 10.362 7.908 ( 1.547 0.497 4.216) 4.519 8.602 ( -1.395 -5.668 0.156) 5.839 8.748 ( -6.615 1.522 4.811) 8.320 9.185 ( 8.726 10.582 9.977) 16.961 10.120 ( 2.572 -7.011 -15.334) 17.056 10.184 ( -2.213 -4.284 -16.968) 17.640 10.667 ( -4.015 -4.114 0.506) 5.771 11.390 ( -0.496 -8.214 -19.512) 21.176 11.965 ( -9.891 -6.558 2.902) 12.217 12.099 ( -9.574 -4.174 -4.824) 11.505 12.437 ( 1.273 0.970 0.872) 1.822 12.466 ( -0.379 3.681 0.554) 3.741 12.867 ( 19.285 3.586 -2.194) 19.738 13.570 ( 3.182 15.924 -11.242) 19.750 14.121 ( -3.885 -6.997 19.072) 20.683 16.152 ( 1.081 -1.144 -3.154) 3.525 16.215 ( 0.402 4.440 -6.826) 8.153 16.518 ( -4.413 -9.042 10.220) 14.341 16.855 ( 1.635 5.787 11.578) 13.046 17.516 ( 6.145 4.977 4.192) 8.950 17.834 ( -1.699 7.004 15.037) 16.674 19.010 ( -0.656 -3.137 -8.814) 9.379 19.139 ( -0.777 1.887 -4.805) 5.221 19.508 ( 1.000 -4.651 -5.722) 7.441 19.938 ( 2.794 -19.523 -5.364) 20.438 20.366 ( -21.290 4.917 0.537) 21.857 21.401 ( 18.083 12.110 -0.770) 21.777 23.774 ( 1.382 3.057 5.305) 6.277 24.143 ( -0.544 -4.008 -2.562) 4.788 24.194 ( -2.937 -0.717 -1.331) 3.303 24.663 ( 0.229 0.617 -1.292) 1.450 24.711 ( 0.737 0.858 -0.006) 1.131 24.714 ( 0.603 0.579 0.551) 1.001 24.778 ( 3.002 1.548 -6.873) 7.658 25.078 ( -1.828 -2.118 6.120) 6.729 25.521 ( -5.251 -2.396 -0.552) 5.798 25.691 ( 2.811 1.690 0.170) 3.285 25.735 ( 3.675 -1.063 1.767) 4.214 26.018 ( -4.398 -0.188 0.313) 4.414 ======================= Grid point 12 (8/29) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.337 ( 4.997 -0.848 -1.727) 5.355 1.536 ( -0.169 6.140 3.346) 6.995 1.647 ( -0.097 -1.060 4.016) 4.155 1.935 ( 3.944 -4.413 -0.287) 5.926 2.198 ( -2.986 6.665 0.520) 7.322 2.374 ( 0.890 -3.936 -1.857) 4.443 2.638 ( -4.870 -0.585 7.489) 8.952 2.712 ( -6.508 0.685 3.983) 7.660 2.898 ( 5.431 3.310 -6.758) 9.280 3.071 ( 4.506 -1.342 3.867) 6.087 3.183 ( 6.435 1.452 -6.065) 8.961 3.354 ( 4.028 -5.228 9.542) 11.602 3.660 ( 2.431 2.328 5.796) 6.702 3.773 ( -2.039 7.781 -5.828) 9.933 3.958 ( -4.992 4.168 4.208) 7.746 4.333 ( 2.620 -7.551 6.092) 10.050 4.551 ( -0.614 0.338 -1.005) 1.226 4.591 ( -0.203 -1.395 0.119) 1.415 4.629 ( -0.973 -1.331 0.075) 1.651 4.796 ( -6.206 2.390 -1.852) 6.903 5.017 ( 3.471 4.078 13.610) 14.625 5.371 ( 3.518 -8.291 -10.986) 14.205 5.724 ( -1.251 -2.926 2.249) 3.897 6.100 ( -8.396 4.032 2.662) 9.686 6.723 ( 3.246 1.310 -6.118) 7.049 6.763 ( 3.156 1.396 -11.147) 11.669 7.271 ( 3.097 3.877 5.221) 7.203 7.426 ( -2.281 7.057 -1.336) 7.536 7.543 ( 1.840 3.391 4.502) 5.929 7.634 ( -7.743 -9.687 10.103) 15.996 7.931 ( 2.757 -6.502 4.568) 8.411 8.492 ( -3.714 -6.024 -1.547) 7.244 8.813 ( -9.624 -0.405 2.883) 10.054 9.475 ( 8.403 11.301 8.064) 16.228 9.867 ( 2.776 -3.666 -13.088) 13.872 9.908 ( 5.940 -3.838 -8.223) 10.846 10.653 ( -0.691 0.939 0.139) 1.174 11.084 ( -1.407 -0.487 -13.171) 13.255 11.927 ( -4.166 -2.623 1.340) 5.102 11.997 ( -16.371 -7.161 2.516) 18.045 12.454 ( 1.572 1.900 -1.335) 2.804 12.518 ( -0.963 4.646 -2.390) 5.312 12.879 ( 20.851 0.636 -0.240) 20.862 13.623 ( 0.935 14.786 -12.538) 19.409 14.238 ( -3.098 -9.803 14.146) 17.487 16.105 ( 1.146 0.060 -1.961) 2.272 16.197 ( -0.057 5.480 -5.977) 8.110 16.531 ( -4.032 -10.147 10.650) 15.253 17.063 ( 4.267 1.861 7.999) 9.255 17.578 ( -0.387 0.123 0.532) 0.670 18.079 ( -7.057 2.964 7.817) 10.940 18.873 ( 4.185 -0.860 -5.447) 6.923 19.157 ( 1.576 10.038 -6.478) 12.050 19.424 ( 1.667 -2.758 4.235) 5.322 19.601 ( 3.184 -17.928 -3.310) 18.507 20.426 ( -23.648 4.162 -1.670) 24.069 21.517 ( 21.458 8.568 -4.004) 23.450 23.891 ( 0.844 2.677 5.017) 5.749 24.043 ( -0.141 -4.235 -2.744) 5.048 24.173 ( -3.289 -0.107 -0.723) 3.370 24.652 ( 1.089 2.353 -2.998) 3.963 24.710 ( 2.605 1.932 -2.725) 4.236 24.725 ( 0.673 0.289 0.110) 0.740 24.740 ( 0.539 0.358 -0.808) 1.035 25.123 ( -0.320 -3.882 5.787) 6.976 25.489 ( -7.444 -1.083 -0.307) 7.528 25.701 ( 2.215 -0.864 0.528) 2.435 25.734 ( 4.356 -1.070 1.073) 4.612 26.031 ( -4.905 0.962 -0.002) 4.998 ======================= Grid point 19 (9/29) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.422 ( 3.232 3.232 -1.498) 4.811 1.447 ( 2.743 2.743 2.926) 4.858 1.660 ( -0.614 -0.614 3.982) 4.076 2.038 ( 2.869 2.869 2.070) 4.556 2.080 ( -0.631 -0.631 -0.143) 0.904 2.419 ( -1.847 -1.847 -1.779) 3.160 2.603 ( -2.145 -2.145 7.160) 7.777 2.657 ( -3.937 -3.937 7.528) 9.364 2.898 ( 6.944 6.944 -5.909) 11.461 3.147 ( 3.239 3.239 3.196) 5.585 3.185 ( 0.245 0.245 -2.368) 2.393 3.529 ( 3.260 3.260 6.479) 7.952 3.590 ( 2.846 2.846 0.005) 4.025 3.693 ( 1.375 1.375 6.342) 6.633 3.872 ( -0.411 -0.411 2.486) 2.553 4.466 ( 3.067 3.067 2.699) 5.109 4.494 ( -3.299 -3.299 2.513) 5.299 4.605 ( -0.836 -0.836 1.035) 1.572 4.651 ( -4.454 -4.454 -0.451) 6.316 4.701 ( -3.050 -3.050 -1.144) 4.463 5.009 ( 4.353 4.353 13.885) 15.188 5.501 ( 0.098 0.098 -9.573) 9.574 5.726 ( -5.219 -5.219 -2.703) 7.861 5.981 ( -2.388 -2.388 6.462) 7.292 6.756 ( 1.230 1.230 -8.356) 8.535 6.758 ( 4.936 4.936 -14.784) 16.349 7.265 ( 10.227 10.227 8.516) 16.785 7.354 ( -3.342 -3.342 -0.253) 4.733 7.533 ( 2.206 2.206 4.191) 5.225 7.645 ( -11.628 -11.628 12.086) 20.408 8.008 ( 0.450 0.450 7.828) 7.853 8.518 ( -7.927 -7.927 -3.552) 11.760 8.724 ( -5.995 -5.995 5.194) 9.942 9.456 ( 11.181 11.181 7.930) 17.689 9.919 ( 1.141 1.141 -15.956) 16.038 9.995 ( 2.169 2.169 -10.519) 10.957 10.636 ( -0.286 -0.286 0.810) 0.905 11.075 ( -1.568 -1.568 -21.057) 21.173 11.886 ( -14.525 -14.525 10.823) 23.218 11.956 ( -4.161 -4.161 -3.033) 6.620 12.456 ( 2.786 2.786 -2.553) 4.695 12.461 ( 2.804 2.804 -2.727) 4.812 13.075 ( 12.575 12.575 -0.970) 17.810 13.477 ( 8.679 8.679 -13.664) 18.367 14.291 ( -7.276 -7.276 15.932) 18.966 16.124 ( 0.853 0.853 -3.126) 3.351 16.144 ( 2.593 2.593 -5.465) 6.581 16.579 ( -8.888 -8.888 11.704) 17.174 17.084 ( 4.453 4.453 13.815) 15.182 17.581 ( 0.286 0.286 -2.598) 2.629 17.986 ( -3.470 -3.470 11.362) 12.376 18.920 ( 3.594 3.594 -6.064) 7.912 19.089 ( 4.337 4.337 -6.965) 9.280 19.458 ( -0.626 -0.626 1.312) 1.583 19.887 ( -8.539 -8.539 -2.583) 12.349 20.087 ( -9.705 -9.705 -2.344) 13.923 21.619 ( 17.837 17.837 -5.684) 25.858 23.877 ( 1.960 1.960 5.888) 6.508 24.093 ( -2.762 -2.762 -2.176) 4.471 24.130 ( -2.072 -2.072 -1.565) 3.322 24.643 ( 2.344 2.344 -3.917) 5.131 24.714 ( 2.310 2.310 -2.836) 4.326 24.728 ( 0.563 0.563 0.221) 0.827 24.742 ( 1.279 1.279 -2.231) 2.872 25.158 ( -2.154 -2.154 8.667) 9.186 25.433 ( -5.488 -5.488 -1.012) 7.827 25.727 ( 1.678 1.678 0.760) 2.492 25.792 ( 0.872 0.872 0.531) 1.342 25.966 ( -3.125 -3.125 0.825) 4.495 ======================= Grid point 20 (10/29) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.397 ( 6.297 0.966 -0.966) 6.444 1.493 ( -2.525 3.927 -3.927) 6.101 1.711 ( 0.206 -3.158 3.158) 4.470 2.031 ( 5.202 -2.925 2.925) 6.647 2.134 ( -3.030 3.197 -3.197) 5.443 2.370 ( -1.459 -1.493 1.493) 2.567 2.667 ( -6.585 -5.024 5.024) 9.687 2.667 ( -5.805 -6.679 6.679) 11.086 2.896 ( 7.566 7.464 -7.464) 12.987 3.158 ( 4.997 1.024 -1.024) 5.203 3.190 ( 4.081 4.487 -4.487) 7.544 3.555 ( 7.372 -5.986 5.986) 11.225 3.675 ( -0.609 4.138 -4.138) 5.884 3.759 ( 0.987 -2.468 2.468) 3.627 3.889 ( -5.048 1.480 -1.480) 5.465 4.470 ( 0.581 -8.815 8.815) 12.480 4.545 ( -0.092 -0.037 0.037) 0.105 4.587 ( -0.158 -0.689 0.689) 0.988 4.612 ( -2.290 -0.624 0.624) 2.454 4.665 ( -9.906 -0.656 0.656) 9.950 5.289 ( 5.648 3.583 -3.583) 7.587 5.308 ( 9.085 -7.750 7.750) 14.235 5.638 ( -12.059 3.002 -3.002) 12.784 6.025 ( -6.322 -4.267 4.267) 8.739 6.691 ( 6.141 8.112 -8.112) 13.013 6.693 ( 4.177 5.944 -5.944) 9.387 7.316 ( 0.752 -0.817 0.817) 1.378 7.356 ( -1.783 2.667 -2.667) 4.172 7.648 ( -13.699 -14.035 14.035) 24.117 7.652 ( 7.564 3.111 -3.111) 8.751 8.104 ( 4.757 -10.376 10.376) 15.425 8.379 ( -11.788 -0.715 0.715) 11.832 8.721 ( -9.523 -5.316 5.316) 12.132 9.653 ( 10.828 4.015 -4.015) 12.226 9.766 ( 4.235 7.215 -7.215) 11.047 9.929 ( 6.658 4.161 -4.161) 8.886 10.675 ( 5.381 1.016 -1.016) 5.570 10.868 ( -3.862 9.971 -9.971) 14.620 11.863 ( -17.168 -13.200 13.200) 25.362 11.900 ( -3.481 -1.634 1.634) 4.178 12.453 ( 3.401 3.454 -3.454) 5.952 12.466 ( 1.933 4.624 -4.624) 6.819 13.162 ( 20.833 2.642 -2.642) 21.165 13.439 ( 0.534 14.573 -14.573) 20.616 14.353 ( -6.839 -11.383 11.383) 17.491 16.102 ( 2.318 1.807 -1.807) 3.450 16.129 ( 0.940 4.227 -4.227) 6.052 16.599 ( -8.480 -11.077 11.077) 17.814 17.264 ( 8.660 -5.923 5.923) 12.048 17.513 ( -6.739 2.108 -2.108) 7.369 18.042 ( -9.551 -6.316 6.316) 13.077 18.918 ( 10.201 3.845 -3.845) 11.560 19.057 ( 2.099 10.270 -10.270) 14.675 19.536 ( 2.085 -3.594 3.594) 5.494 19.693 ( 4.660 -10.565 10.565) 15.651 20.041 ( -23.673 3.382 -3.382) 24.151 21.708 ( 20.090 12.261 -12.261) 26.538 23.966 ( 1.433 -2.256 2.256) 3.497 24.020 ( -0.780 -0.994 0.994) 1.608 24.107 ( -3.962 0.603 -0.603) 4.052 24.630 ( 3.460 4.418 -4.418) 7.143 24.708 ( 2.712 2.845 -2.845) 4.851 24.734 ( 0.704 0.257 -0.257) 0.792 24.738 ( 0.278 0.341 -0.341) 0.556 25.221 ( 0.864 -6.862 6.862) 9.743 25.371 ( -9.300 -0.992 0.992) 9.406 25.752 ( 2.480 -1.228 1.228) 3.027 25.787 ( 1.466 -0.120 0.120) 1.476 25.955 ( -5.061 -0.632 0.632) 5.139 ======================= Grid point 82 (11/29) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.232 ( 10.467 10.467 10.467) 18.129 1.232 ( 10.467 10.467 10.467) 18.129 1.748 ( -3.548 -3.548 -3.548) 6.146 2.037 ( 0.132 0.132 0.132) 0.229 2.037 ( 0.132 0.132 0.132) 0.229 2.489 ( 1.198 1.198 1.198) 2.074 2.497 ( 0.591 0.591 0.591) 1.023 2.497 ( 0.591 0.591 0.591) 1.023 2.608 ( 19.866 19.866 19.866) 34.409 3.176 ( -2.426 -2.426 -2.426) 4.202 3.176 ( -2.426 -2.426 -2.426) 4.202 3.524 ( 3.165 3.165 3.165) 5.483 3.524 ( 3.165 3.165 3.165) 5.483 3.530 ( 3.147 3.147 3.147) 5.451 3.846 ( -5.375 -5.375 -5.375) 9.310 4.414 ( 5.556 5.556 5.556) 9.624 4.537 ( -0.948 -0.948 -0.948) 1.642 4.537 ( -0.948 -0.948 -0.948) 1.642 4.719 ( -2.256 -2.256 -2.256) 3.907 4.719 ( -2.256 -2.256 -2.256) 3.907 4.734 ( 3.768 3.768 3.768) 6.526 5.733 ( -0.348 -0.348 -0.348) 0.602 5.733 ( -0.348 -0.348 -0.348) 0.602 5.881 ( -2.626 -2.626 -2.626) 4.549 6.719 ( 22.214 22.214 22.214) 38.475 6.922 ( -3.033 -3.033 -3.033) 5.253 7.213 ( -4.242 -4.242 -4.242) 7.348 7.213 ( -4.242 -4.242 -4.242) 7.348 7.576 ( -3.709 -3.709 -3.709) 6.423 7.576 ( -3.709 -3.709 -3.709) 6.423 7.894 ( 3.233 3.233 3.233) 5.600 8.623 ( -1.223 -1.223 -1.223) 2.118 8.623 ( -1.223 -1.223 -1.223) 2.118 9.181 ( 10.332 10.332 10.332) 17.896 10.286 ( -7.655 -7.655 -7.655) 13.259 10.286 ( -7.655 -7.655 -7.655) 13.259 10.606 ( -2.062 -2.062 -2.062) 3.572 11.675 ( -8.401 -8.401 -8.401) 14.551 11.675 ( -8.401 -8.401 -8.401) 14.551 12.105 ( -5.819 -5.819 -5.819) 10.079 12.445 ( 1.969 1.969 1.969) 3.410 12.445 ( 1.969 1.969 1.969) 3.410 13.076 ( 5.945 5.945 5.945) 10.298 13.799 ( 3.259 3.259 3.259) 5.645 13.799 ( 3.259 3.259 3.259) 5.645 16.185 ( -0.775 -0.775 -0.775) 1.342 16.340 ( -1.393 -1.393 -1.393) 2.412 16.340 ( -1.393 -1.393 -1.393) 2.412 16.775 ( 7.138 7.138 7.138) 12.363 17.621 ( 6.396 6.396 6.396) 11.077 17.621 ( 6.396 6.396 6.396) 11.077 19.110 ( -3.214 -3.214 -3.214) 5.566 19.110 ( -3.214 -3.214 -3.214) 5.566 19.609 ( -2.225 -2.225 -2.225) 3.854 20.080 ( -6.573 -6.573 -6.573) 11.384 20.080 ( -6.573 -6.573 -6.573) 11.384 21.550 ( 10.441 10.441 10.441) 18.084 23.745 ( 3.334 3.334 3.334) 5.774 24.168 ( -2.137 -2.137 -2.137) 3.702 24.168 ( -2.137 -2.137 -2.137) 3.702 24.667 ( -0.146 -0.146 -0.146) 0.253 24.714 ( 0.713 0.713 0.713) 1.235 24.714 ( 0.713 0.713 0.713) 1.235 24.941 ( -0.159 -0.159 -0.159) 0.275 24.941 ( -0.159 -0.159 -0.159) 0.275 25.483 ( -3.026 -3.026 -3.026) 5.241 25.741 ( 2.077 2.077 2.077) 3.597 25.741 ( 2.077 2.077 2.077) 3.597 25.962 ( -2.697 -2.697 -2.697) 4.672 ======================= Grid point 83 (12/29) ======================= q-point: ( 0.25 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.427 ( 7.336 2.458 2.458) 8.118 1.486 ( 3.405 7.143 7.143) 10.659 1.623 ( -1.653 -2.856 -2.856) 4.364 2.025 ( 5.019 -1.568 -1.568) 5.487 2.106 ( -2.493 4.580 4.580) 6.941 2.442 ( 1.152 -3.658 -3.658) 5.300 2.505 ( -2.993 1.448 1.448) 3.626 2.567 ( -7.034 2.086 2.086) 7.627 3.048 ( 9.086 8.799 8.799) 15.408 3.076 ( 6.306 -2.485 -2.485) 7.219 3.210 ( -2.702 3.575 3.575) 5.732 3.473 ( 14.768 -3.487 -3.487) 15.570 3.636 ( 4.463 4.691 4.691) 7.996 3.747 ( -6.026 8.702 8.702) 13.703 3.782 ( -4.554 0.288 0.288) 4.573 4.401 ( 5.403 -5.397 -5.397) 9.352 4.546 ( -1.096 1.356 1.356) 2.208 4.554 ( -3.412 1.229 1.229) 3.830 4.628 ( -1.193 -2.146 -2.146) 3.261 4.690 ( -9.294 -1.413 -1.413) 9.506 4.924 ( 6.674 9.833 9.833) 15.424 5.597 ( 6.634 -9.241 -9.241) 14.656 5.703 ( -1.012 -0.945 -0.945) 1.677 5.905 ( -11.846 2.969 2.969) 12.568 6.832 ( 2.396 -3.029 -3.029) 4.908 6.970 ( 6.153 -7.223 -7.223) 11.924 7.240 ( -1.400 4.822 4.822) 6.961 7.310 ( 4.731 13.022 13.022) 19.014 7.480 ( -5.442 -2.587 -2.587) 6.558 7.485 ( -5.147 -0.473 -0.473) 5.190 7.967 ( 4.652 1.096 1.096) 4.903 8.495 ( -2.805 -5.981 -5.981) 8.912 8.630 ( -11.319 0.117 0.117) 11.321 9.481 ( 11.177 10.827 10.827) 18.957 10.070 ( 0.068 -8.345 -8.345) 11.802 10.074 ( 3.013 -5.943 -5.943) 8.929 10.616 ( -0.677 2.501 2.501) 3.601 11.274 ( 2.225 -12.791 -12.791) 18.225 11.638 ( -22.302 -0.839 -0.839) 22.334 11.947 ( -4.719 -4.828 -4.828) 8.299 12.485 ( 2.379 0.916 0.916) 2.709 12.505 ( 0.023 1.858 1.858) 2.628 13.181 ( 19.000 2.028 2.028) 19.215 13.763 ( 4.772 -0.312 -0.312) 4.792 14.006 ( -7.251 5.319 5.319) 10.448 16.153 ( 1.668 -1.403 -1.403) 2.593 16.259 ( 0.671 -1.381 -1.381) 2.065 16.374 ( -5.746 0.754 0.754) 5.844 17.011 ( 6.169 8.979 8.979) 14.117 17.628 ( 5.481 -2.480 -2.480) 6.507 17.853 ( -9.132 6.024 6.024) 12.489 19.005 ( 6.381 -2.194 -2.194) 7.095 19.148 ( -1.829 4.683 4.683) 6.870 19.506 ( 4.057 -4.170 -4.170) 7.158 19.745 ( 2.783 -12.482 -12.482) 17.870 20.077 ( -24.444 0.951 0.951) 24.480 21.792 ( 17.842 6.515 6.515) 20.080 23.848 ( 2.206 3.894 3.894) 5.932 24.083 ( -0.518 -3.396 -3.396) 4.831 24.131 ( -4.111 -1.007 -1.007) 4.350 24.663 ( -0.215 -0.115 -0.115) 0.270 24.730 ( 0.762 0.417 0.417) 0.963 24.733 ( 0.555 0.607 0.607) 1.022 24.856 ( 7.185 -2.356 -2.356) 7.921 25.033 ( -3.508 3.045 3.045) 5.554 25.400 ( -6.801 -2.710 -2.710) 7.807 25.760 ( 4.048 -1.169 -1.169) 4.373 25.773 ( 3.238 0.806 0.806) 3.433 25.932 ( -7.358 0.515 0.515) 7.394 ======================= Grid point 84 (13/29) ======================= q-point: ( 0.38 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.421 ( 7.090 -0.000 -0.000) 7.090 1.598 ( 0.402 -0.000 -0.000) 0.402 1.611 ( -1.996 -0.000 -0.000) 1.996 1.985 ( 7.591 -0.000 -0.000) 7.591 2.217 ( -3.550 -0.000 -0.000) 3.550 2.347 ( 1.489 -0.000 -0.000) 1.489 2.540 ( -5.893 -0.000 -0.000) 5.893 2.594 ( -9.041 -0.000 -0.000) 9.041 3.042 ( 8.973 -0.000 -0.000) 8.973 3.131 ( 5.685 -0.000 -0.000) 5.685 3.298 ( -0.976 -0.000 -0.000) 0.976 3.412 ( 16.237 -0.000 -0.000) 16.237 3.717 ( 3.097 -0.000 -0.000) 3.097 3.795 ( -3.350 -0.000 -0.000) 3.350 3.914 ( -6.683 -0.000 -0.000) 6.683 4.281 ( 2.373 -0.000 -0.000) 2.373 4.556 ( 0.354 -0.000 -0.000) 0.354 4.585 ( -0.420 0.000 0.000) 0.420 4.603 ( -1.593 -0.000 -0.000) 1.593 4.657 ( -13.874 -0.000 -0.000) 13.874 5.188 ( 11.190 -0.000 -0.000) 11.190 5.344 ( 4.699 -0.000 -0.000) 4.699 5.689 ( -2.238 -0.000 -0.000) 2.238 5.956 ( -13.924 -0.000 -0.000) 13.924 6.788 ( 4.734 -0.000 -0.000) 4.734 6.856 ( 6.844 -0.000 -0.000) 6.844 7.295 ( 0.667 -0.000 -0.000) 0.667 7.369 ( -13.703 -0.000 -0.000) 13.703 7.444 ( -6.117 -0.000 -0.000) 6.117 7.696 ( 8.152 -0.000 -0.000) 8.152 7.935 ( 7.563 -0.000 -0.000) 7.563 8.381 ( -6.120 -0.000 -0.000) 6.120 8.631 ( -14.213 -0.000 -0.000) 14.213 9.714 ( 10.342 -0.000 -0.000) 10.342 9.875 ( 5.381 -0.000 -0.000) 5.381 9.988 ( 6.419 -0.000 -0.000) 6.419 10.685 ( 4.004 -0.000 -0.000) 4.004 11.058 ( -1.860 -0.000 -0.000) 1.860 11.627 ( -22.716 -0.000 -0.000) 22.716 11.873 ( -4.189 -0.000 -0.000) 4.189 12.497 ( 2.298 -0.000 -0.000) 2.298 12.533 ( -0.711 -0.000 -0.000) 0.711 13.207 ( 23.590 -0.000 -0.000) 23.590 13.762 ( 0.848 -0.000 -0.000) 0.848 14.082 ( -6.615 -0.000 -0.000) 6.615 16.129 ( 2.361 -0.000 -0.000) 2.361 16.243 ( -0.608 -0.000 -0.000) 0.608 16.384 ( -5.125 -0.000 -0.000) 5.125 17.177 ( 9.250 -0.000 -0.000) 9.250 17.554 ( -1.906 -0.000 -0.000) 1.906 17.938 ( -13.899 -0.000 -0.000) 13.899 18.980 ( 10.739 -0.000 -0.000) 10.739 19.307 ( 1.705 0.000 0.000) 1.705 19.437 ( 4.701 -0.000 -0.000) 4.701 19.477 ( 2.197 -0.000 -0.000) 2.197 20.094 ( -26.274 -0.000 -0.000) 26.274 21.887 ( 20.599 -0.000 -0.000) 20.599 23.933 ( 1.621 -0.000 -0.000) 1.621 24.005 ( -0.151 0.000 0.000) 0.151 24.116 ( -4.425 -0.000 -0.000) 4.425 24.662 ( -0.257 -0.000 -0.000) 0.257 24.736 ( 0.750 -0.000 -0.000) 0.750 24.743 ( 0.298 -0.000 -0.000) 0.298 24.821 ( 7.542 -0.000 -0.000) 7.542 25.083 ( -0.604 -0.000 -0.000) 0.604 25.355 ( -9.789 -0.000 -0.000) 9.789 25.734 ( 3.473 -0.000 -0.000) 3.473 25.784 ( 3.158 -0.000 -0.000) 3.158 25.946 ( -7.489 -0.000 -0.000) 7.489 ======================= Grid point 89 (14/29) ======================= q-point: (-0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( 25.462 0.000 0.000) 25.462 0.761 ( 25.462 0.000 0.000) 25.462 1.532 ( 44.847 0.000 0.000) 44.847 2.057 ( -2.383 -0.000 -0.000) 2.383 2.057 ( -2.383 -0.000 -0.000) 2.383 2.076 ( 1.918 0.000 0.000) 1.918 2.402 ( 0.962 0.000 0.000) 0.962 2.471 ( 5.253 0.000 0.000) 5.253 2.471 ( 5.253 0.000 0.000) 5.253 3.278 ( -7.211 -0.000 -0.000) 7.211 3.358 ( -2.253 -0.000 -0.000) 2.253 3.405 ( -9.215 -0.000 -0.000) 9.215 3.479 ( 6.177 0.000 0.000) 6.177 3.479 ( 6.177 0.000 0.000) 6.177 4.097 ( -20.013 -0.000 -0.000) 20.013 4.113 ( 11.332 0.000 0.000) 11.332 4.557 ( -0.903 -0.000 -0.000) 0.903 4.557 ( -0.903 -0.000 -0.000) 0.903 4.681 ( 2.454 0.000 0.000) 2.454 4.821 ( 3.243 0.000 0.000) 3.243 4.821 ( 3.243 0.000 0.000) 3.243 5.765 ( 2.694 0.000 0.000) 2.694 5.765 ( 2.694 0.000 0.000) 2.694 5.848 ( 35.877 0.000 0.000) 35.877 5.871 ( -8.298 -0.000 -0.000) 8.298 7.032 ( -7.044 -0.000 -0.000) 7.044 7.198 ( -16.059 -0.000 -0.000) 16.059 7.625 ( 10.613 0.000 0.000) 10.613 7.641 ( -5.844 -0.000 -0.000) 5.844 7.641 ( -5.844 -0.000 -0.000) 5.844 7.828 ( 4.674 0.000 0.000) 4.674 8.658 ( 6.415 0.000 0.000) 6.415 8.658 ( 6.415 0.000 0.000) 6.415 8.793 ( 7.306 0.000 0.000) 7.306 10.509 ( -18.636 -0.000 -0.000) 18.636 10.509 ( -18.636 -0.000 -0.000) 18.636 10.839 ( 1.344 0.000 0.000) 1.344 12.072 ( -28.813 -0.000 -0.000) 28.813 12.076 ( 1.773 0.000 0.000) 1.773 12.076 ( 1.773 0.000 0.000) 1.773 12.458 ( -7.871 -0.000 -0.000) 7.871 12.529 ( 4.940 0.000 0.000) 4.940 12.529 ( 4.940 0.000 0.000) 4.940 13.363 ( -10.702 -0.000 -0.000) 10.702 14.005 ( 21.572 0.000 0.000) 21.572 16.204 ( -2.109 -0.000 -0.000) 2.109 16.248 ( -9.327 -0.000 -0.000) 9.327 16.600 ( 10.057 0.000 0.000) 10.057 16.600 ( 10.057 0.000 0.000) 10.057 17.212 ( 6.743 0.000 0.000) 6.743 17.467 ( 18.693 0.000 0.000) 18.693 19.223 ( -9.496 -0.000 -0.000) 9.496 19.223 ( -9.496 -0.000 -0.000) 9.496 19.704 ( -2.835 -0.000 -0.000) 2.835 20.416 ( 1.031 0.000 0.000) 1.031 20.416 ( 1.031 0.000 0.000) 1.031 20.960 ( -6.062 -0.000 -0.000) 6.062 23.643 ( 4.515 0.000 0.000) 4.515 24.248 ( -1.398 -0.000 -0.000) 1.398 24.248 ( -1.398 -0.000 -0.000) 1.398 24.668 ( -0.826 -0.000 -0.000) 0.826 24.688 ( 0.872 0.000 0.000) 0.872 24.688 ( 0.872 0.000 0.000) 0.872 24.841 ( -8.954 -0.000 -0.000) 8.954 25.044 ( 3.861 0.000 0.000) 3.861 25.629 ( 2.034 0.000 0.000) 2.034 25.629 ( 2.034 0.000 0.000) 2.034 25.638 ( 1.426 0.000 0.000) 1.426 26.071 ( -0.910 -0.000 -0.000) 0.910 ======================= Grid point 92 (15/29) ======================= q-point: ( 0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.510 ( 2.670 2.670 -3.528) 5.168 1.526 ( 2.752 2.752 -1.645) 4.226 1.631 ( -1.788 -1.788 5.737) 6.270 2.094 ( 2.308 2.308 -0.110) 3.266 2.129 ( 2.545 2.545 0.383) 3.619 2.383 ( -0.340 -0.340 -3.974) 4.003 2.500 ( -4.522 -4.522 4.649) 7.906 2.514 ( -4.985 -4.985 3.444) 7.846 3.097 ( 6.668 6.668 -5.607) 10.971 3.217 ( 1.319 1.319 2.294) 2.957 3.248 ( 2.332 2.332 1.591) 3.661 3.644 ( 5.525 5.525 -0.266) 7.819 3.691 ( 3.660 3.660 -0.727) 5.227 3.741 ( 1.612 1.612 2.441) 3.340 3.824 ( -2.474 -2.474 4.015) 5.326 4.380 ( -3.501 -3.501 0.862) 5.026 4.473 ( -5.612 -5.612 0.780) 7.975 4.565 ( -0.910 -0.910 1.116) 1.703 4.586 ( -1.150 -1.150 -1.085) 1.955 4.591 ( -1.556 -1.556 -0.772) 2.332 5.226 ( 10.488 10.488 14.406) 20.676 5.535 ( 1.591 1.591 -11.151) 11.376 5.584 ( -4.360 -4.360 -8.194) 10.255 5.834 ( -7.741 -7.741 7.617) 13.336 6.834 ( 4.260 4.260 -2.937) 6.702 6.905 ( 5.246 5.246 -11.350) 13.559 7.238 ( -7.208 -7.208 11.908) 15.676 7.355 ( -5.884 -5.884 -1.077) 8.391 7.359 ( -2.070 -2.070 -2.680) 3.969 7.727 ( 9.607 9.607 9.465) 16.558 8.056 ( 3.299 3.299 4.491) 6.476 8.320 ( -5.681 -5.681 -10.199) 12.984 8.507 ( -9.295 -9.295 4.980) 14.057 9.761 ( 9.951 9.951 6.906) 15.677 9.956 ( 1.180 1.180 -9.771) 9.912 10.034 ( 0.101 0.101 -2.760) 2.764 10.729 ( 7.228 7.228 6.197) 11.954 11.040 ( -0.957 -0.957 -19.270) 19.317 11.446 ( -16.088 -16.088 11.125) 25.325 11.840 ( -3.700 -3.700 -0.970) 5.322 12.517 ( 1.372 1.372 -0.548) 2.016 12.520 ( 1.384 1.384 -0.571) 2.038 13.435 ( 12.831 12.831 1.674) 18.223 13.687 ( 5.829 5.829 -15.671) 17.707 14.059 ( -9.323 -9.323 13.537) 18.897 16.160 ( 1.828 1.828 -1.007) 2.774 16.207 ( 1.745 1.745 -5.269) 5.818 16.367 ( -6.224 -6.224 7.040) 11.271 17.258 ( 8.056 8.056 10.396) 15.424 17.552 ( -1.788 -1.788 -11.374) 11.652 17.802 ( -9.157 -9.157 7.169) 14.802 19.105 ( 9.156 9.156 -1.403) 13.024 19.221 ( 5.272 5.272 -1.796) 7.670 19.485 ( 1.687 1.687 1.046) 2.606 19.661 ( -7.564 -7.564 -1.115) 10.755 19.781 ( -11.794 -11.794 -0.904) 16.704 22.038 ( 11.363 11.363 -1.730) 16.162 23.937 ( 2.300 2.300 3.968) 5.131 24.028 ( -1.736 -1.736 -3.015) 3.888 24.068 ( -2.311 -2.311 -0.312) 3.283 24.659 ( -0.049 -0.049 -0.139) 0.155 24.743 ( 0.421 0.421 0.071) 0.600 24.744 ( 0.351 0.351 0.081) 0.503 24.877 ( 6.699 6.699 -7.165) 11.878 25.098 ( -1.777 -1.777 9.727) 10.047 25.264 ( -6.572 -6.572 -2.766) 9.698 25.779 ( 1.672 1.672 -0.994) 2.565 25.807 ( 0.300 0.300 -0.757) 0.867 25.869 ( -3.291 -3.291 2.295) 5.189 ======================= Grid point 96 (16/29) ======================= q-point: (-0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.130 ( 18.485 -5.379 0.000) 19.252 1.145 ( 18.883 -7.446 0.000) 20.298 1.770 ( -3.839 5.405 -0.000) 6.630 2.021 ( -1.595 1.197 -0.000) 1.995 2.065 ( -1.335 -4.563 0.000) 4.754 2.404 ( 19.090 -3.813 0.000) 19.467 2.443 ( 12.387 -6.487 0.000) 13.982 2.554 ( 7.445 -0.556 0.000) 7.466 2.571 ( 6.577 -2.841 0.000) 7.165 3.152 ( -4.849 4.191 -0.000) 6.409 3.294 ( -2.565 3.188 -0.000) 4.092 3.335 ( -1.089 -0.738 -0.000) 1.315 3.532 ( 4.844 3.596 0.000) 6.033 3.605 ( 5.051 -5.478 0.000) 7.451 3.878 ( -8.837 -0.544 -0.000) 8.854 4.285 ( 7.513 -2.438 0.000) 7.899 4.547 ( -0.460 -0.185 -0.000) 0.496 4.563 ( 0.443 -2.066 0.000) 2.113 4.707 ( 1.773 0.352 0.000) 1.807 4.820 ( 3.911 6.397 -0.000) 7.498 4.874 ( 3.946 -0.230 0.000) 3.953 5.676 ( -6.404 5.938 -0.000) 8.733 5.792 ( 4.198 3.265 0.000) 5.318 5.902 ( 1.528 -8.016 0.000) 8.160 6.440 ( 28.499 -15.748 0.000) 32.560 6.900 ( -8.969 2.905 -0.000) 9.428 6.962 ( -16.401 -0.674 -0.000) 16.415 7.534 ( -5.479 2.897 -0.000) 6.198 7.553 ( -5.250 0.249 -0.000) 5.256 7.759 ( 12.891 5.604 0.000) 14.057 7.902 ( 6.448 0.272 0.000) 6.454 8.696 ( 5.762 6.325 -0.000) 8.556 8.771 ( 7.024 -1.959 0.000) 7.292 8.981 ( 9.260 -8.288 0.000) 12.427 10.188 ( -20.496 4.679 -0.000) 21.023 10.228 ( -21.427 -0.296 -0.000) 21.429 10.788 ( -1.346 6.400 -0.000) 6.540 11.540 ( -25.553 10.549 -0.000) 27.645 12.063 ( -0.771 3.411 -0.000) 3.497 12.172 ( -3.430 -7.870 0.000) 8.585 12.385 ( -4.100 -3.882 -0.000) 5.646 12.541 ( 4.275 7.745 -0.000) 8.846 12.638 ( 2.124 -3.708 0.000) 4.273 13.311 ( -11.436 -14.411 0.000) 18.398 14.246 ( 19.300 5.472 0.000) 20.061 16.147 ( -6.514 -1.175 -0.000) 6.619 16.166 ( -4.251 -1.099 -0.000) 4.391 16.693 ( 13.462 9.362 0.000) 16.397 16.789 ( 13.164 -2.955 0.000) 13.492 17.379 ( 8.519 -6.320 0.000) 10.607 17.756 ( 18.193 -3.952 0.000) 18.618 19.062 ( -10.896 1.991 -0.000) 11.077 19.096 ( -10.812 -2.701 -0.000) 11.144 19.608 ( -3.192 6.706 -0.000) 7.427 20.207 ( -2.735 21.742 -0.000) 21.913 20.463 ( -0.497 -5.953 0.000) 5.973 21.034 ( -6.652 -17.241 0.000) 18.480 23.730 ( 6.078 -1.649 0.000) 6.298 24.201 ( -1.818 3.346 -0.000) 3.808 24.224 ( -1.501 0.398 -0.000) 1.553 24.639 ( -5.533 -1.582 -0.000) 5.754 24.701 ( 0.339 -0.127 0.000) 0.362 24.703 ( 0.720 -0.352 0.000) 0.802 24.742 ( -5.057 -1.078 -0.000) 5.171 25.110 ( 5.767 0.545 0.000) 5.793 25.601 ( 0.488 3.292 -0.000) 3.328 25.665 ( 3.033 0.135 0.000) 3.036 25.701 ( 1.963 -1.646 0.000) 2.562 26.050 ( -0.989 0.399 -0.000) 1.067 ======================= Grid point 105 (17/29) ======================= q-point: (-0.38 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.319 ( 2.374 1.502 0.000) 2.809 1.446 ( 9.453 -6.470 0.000) 11.455 1.663 ( 1.571 1.742 -0.000) 2.346 1.976 ( 0.845 4.317 -0.000) 4.399 2.127 ( -0.980 -6.354 0.000) 6.429 2.421 ( 2.069 4.098 -0.000) 4.591 2.648 ( 6.706 -2.201 0.000) 7.058 2.718 ( 6.995 -3.972 0.000) 8.044 2.796 ( -1.432 -7.192 0.000) 7.333 3.078 ( 2.376 4.685 -0.000) 5.253 3.190 ( -5.131 5.241 -0.000) 7.334 3.385 ( 12.426 4.301 0.000) 13.149 3.598 ( 6.254 -3.626 0.000) 7.229 3.694 ( -2.516 -4.467 0.000) 5.127 3.917 ( 2.963 -7.021 0.000) 7.621 4.362 ( 6.438 1.966 0.000) 6.732 4.552 ( -0.146 -0.834 0.000) 0.846 4.612 ( 1.417 -0.640 0.000) 1.555 4.695 ( 0.299 5.298 -0.000) 5.306 4.799 ( 1.508 0.845 0.000) 1.728 4.965 ( 8.871 -2.444 0.000) 9.202 5.469 ( -8.669 8.804 -0.000) 12.356 5.798 ( 5.595 5.488 0.000) 7.837 6.061 ( 3.376 -8.397 0.000) 9.050 6.668 ( -15.650 -3.782 -0.000) 16.101 6.743 ( -9.646 1.335 -0.000) 9.738 7.077 ( 17.299 -14.045 0.000) 22.283 7.426 ( -4.402 1.879 -0.000) 4.786 7.503 ( -2.734 -1.783 -0.000) 3.264 7.841 ( 15.430 10.837 0.000) 18.856 7.990 ( 9.833 3.876 0.000) 10.569 8.635 ( 1.807 9.984 -0.000) 10.146 8.881 ( 5.286 -0.709 0.000) 5.334 9.247 ( 8.655 -11.068 0.000) 14.050 9.873 ( -15.872 2.036 -0.000) 16.002 9.933 ( -18.698 2.013 -0.000) 18.806 10.676 ( -3.355 2.932 -0.000) 4.456 11.113 ( -21.751 2.148 -0.000) 21.857 11.989 ( -1.106 3.913 -0.000) 4.066 12.204 ( 0.429 -0.085 0.000) 0.438 12.413 ( -5.562 -8.385 0.000) 10.062 12.476 ( 0.911 4.983 -0.000) 5.065 12.695 ( 2.413 -0.162 0.000) 2.419 13.385 ( -11.603 -17.040 0.000) 20.615 14.394 ( 15.787 8.528 0.000) 17.943 16.091 ( -3.824 -1.084 -0.000) 3.975 16.129 ( -5.390 -3.456 -0.000) 6.403 16.733 ( 15.068 13.102 0.000) 19.967 17.011 ( 12.322 -1.695 0.000) 12.438 17.553 ( 5.456 -3.006 0.000) 6.229 18.054 ( 13.904 -5.279 0.000) 14.873 18.880 ( -10.181 2.339 -0.000) 10.446 19.021 ( -9.545 -7.317 -0.000) 12.027 19.487 ( 1.369 6.337 -0.000) 6.483 19.847 ( -3.653 21.336 -0.000) 21.646 20.541 ( -3.089 -7.882 0.000) 8.466 21.164 ( -8.032 -15.087 0.000) 17.092 23.849 ( 6.604 -2.325 0.000) 7.002 24.111 ( -2.433 5.019 -0.000) 5.578 24.200 ( -1.100 0.222 -0.000) 1.122 24.574 ( -8.868 -4.865 -0.000) 10.114 24.695 ( -0.312 0.257 -0.000) 0.404 24.715 ( 0.293 -0.375 0.000) 0.476 24.729 ( -0.228 -0.699 0.000) 0.735 25.177 ( 6.960 2.988 0.000) 7.574 25.564 ( -0.620 1.581 -0.000) 1.698 25.701 ( 3.178 1.122 0.000) 3.371 25.720 ( 1.613 2.120 -0.000) 2.664 26.046 ( -0.866 -1.543 0.000) 1.769 ======================= Grid point 106 (18/29) ======================= q-point: (-0.25 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.357 ( 7.804 -1.391 1.391) 8.048 1.375 ( 10.252 -2.327 2.327) 10.767 1.684 ( -3.077 1.164 -1.164) 3.489 2.010 ( 2.659 0.809 -0.809) 2.895 2.073 ( 0.443 -1.500 1.500) 2.167 2.463 ( 2.665 0.949 -0.949) 2.984 2.622 ( 6.650 0.109 -0.109) 6.652 2.679 ( 7.168 -1.791 1.791) 7.602 2.733 ( 1.977 -4.800 4.800) 7.071 3.129 ( 2.208 1.552 -1.552) 3.113 3.230 ( -3.741 2.751 -2.751) 5.397 3.445 ( 13.548 -2.397 2.397) 13.965 3.567 ( 0.299 1.622 -1.622) 2.313 3.665 ( 6.338 -1.167 1.167) 6.550 3.835 ( -0.574 -2.976 2.976) 4.247 4.396 ( 6.043 -0.848 0.848) 6.161 4.536 ( 0.383 0.389 -0.389) 0.670 4.597 ( 1.483 -1.891 1.891) 3.058 4.721 ( 0.253 -0.097 0.097) 0.288 4.823 ( 3.089 6.316 -6.316) 9.452 4.947 ( 6.594 -1.355 1.355) 6.867 5.554 ( -6.492 3.596 -3.596) 8.247 5.848 ( 3.788 3.298 -3.298) 6.008 5.966 ( 5.686 -2.853 2.853) 6.972 6.630 ( -14.999 -4.458 4.458) 16.270 6.764 ( -9.733 1.322 -1.322) 9.911 6.973 ( 17.715 -8.173 8.173) 21.152 7.437 ( -4.462 2.307 -2.307) 5.527 7.493 ( -4.316 -1.346 1.346) 4.717 7.917 ( 16.251 7.155 -7.155) 19.144 8.020 ( 11.559 0.871 -0.871) 11.624 8.733 ( 3.776 7.092 -7.092) 10.717 8.836 ( 6.851 2.230 -2.230) 7.542 9.178 ( 8.574 -8.259 8.259) 14.490 9.905 ( -20.798 0.106 -0.106) 20.799 9.936 ( -18.441 -1.765 1.765) 18.609 10.704 ( -5.438 3.553 -3.553) 7.404 11.131 ( -27.019 2.367 -2.367) 27.226 12.053 ( -3.804 2.451 -2.451) 5.147 12.121 ( 3.238 0.125 -0.125) 3.243 12.349 ( -6.303 -5.066 5.066) 9.542 12.492 ( 1.226 7.959 -7.959) 11.322 12.784 ( 3.172 -7.271 7.271) 10.761 13.227 ( -9.963 -8.980 8.980) 16.142 14.456 ( 15.423 4.297 -4.297) 16.577 16.078 ( -5.118 -1.888 1.888) 5.773 16.109 ( -4.202 -0.286 0.286) 4.221 16.836 ( 15.193 8.684 -8.684) 19.536 17.002 ( 15.892 -1.630 1.630) 16.059 17.527 ( 6.444 -3.188 3.188) 7.865 18.005 ( 15.717 -1.144 1.144) 15.800 18.895 ( -10.510 0.857 -0.857) 10.579 18.973 ( -10.875 -3.708 3.708) 12.073 19.540 ( -0.259 4.543 -4.543) 6.430 20.140 ( -4.328 9.903 -9.903) 14.659 20.301 ( -3.750 5.406 -5.406) 8.516 21.095 ( -9.151 -18.804 18.804) 28.123 23.832 ( 7.027 -1.195 1.195) 7.227 24.168 ( -1.588 2.357 -2.357) 3.692 24.181 ( -1.833 1.514 -1.514) 2.819 24.541 ( -9.926 -3.401 3.401) 11.030 24.698 ( -0.197 0.240 -0.240) 0.392 24.714 ( 0.372 -0.385 0.385) 0.660 24.723 ( -0.198 -0.551 0.551) 0.804 25.198 ( 7.283 0.532 -0.532) 7.322 25.566 ( -0.414 3.988 -3.988) 5.655 25.707 ( 3.419 0.332 -0.332) 3.451 25.757 ( 2.250 -1.579 1.579) 3.170 26.023 ( -1.180 0.871 -0.871) 1.706 ======================= Grid point 112 (19/29) ======================= q-point: (-0.50 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.286 ( 0.362 0.362 -0.000) 0.512 1.562 ( -1.187 -1.187 -0.000) 1.679 1.694 ( 1.989 1.989 -0.000) 2.813 1.944 ( 5.283 5.283 -0.000) 7.472 2.178 ( -4.257 -4.257 -0.000) 6.020 2.396 ( 4.469 4.469 -0.000) 6.320 2.728 ( -3.916 -3.916 0.000) 5.537 2.807 ( 0.554 0.554 -0.000) 0.784 2.815 ( 2.908 2.908 -0.000) 4.113 3.064 ( -0.650 -0.650 -0.000) 0.920 3.069 ( 1.805 1.805 -0.000) 2.553 3.459 ( 7.919 7.919 -0.000) 11.199 3.675 ( -6.052 -6.052 -0.000) 8.559 3.731 ( 3.667 3.667 -0.000) 5.186 3.988 ( -3.363 -3.363 -0.000) 4.756 4.465 ( 8.899 8.899 0.000) 12.585 4.533 ( -0.246 -0.246 -0.000) 0.349 4.588 ( 0.484 0.484 -0.000) 0.685 4.652 ( 2.281 2.281 -0.000) 3.226 4.803 ( -2.043 -2.043 -0.000) 2.889 5.187 ( 9.170 9.170 0.000) 12.969 5.211 ( -4.145 -4.145 -0.000) 5.863 5.798 ( 5.832 5.832 -0.000) 8.248 6.163 ( -3.305 -3.305 -0.000) 4.674 6.573 ( -7.866 -7.866 -0.000) 11.125 6.642 ( -5.024 -5.024 -0.000) 7.105 7.304 ( 1.317 1.317 -0.000) 1.863 7.381 ( -5.228 -5.228 -0.000) 7.393 7.525 ( -2.955 -2.955 -0.000) 4.179 7.875 ( 14.204 14.204 -0.000) 20.087 8.047 ( 12.403 12.403 -0.000) 17.541 8.541 ( 4.726 4.726 -0.000) 6.684 8.924 ( 2.234 2.234 -0.000) 3.159 9.450 ( -4.229 -4.229 -0.000) 5.981 9.721 ( -4.606 -4.606 -0.000) 6.513 9.745 ( -5.908 -5.908 -0.000) 8.355 10.637 ( -2.494 -2.494 -0.000) 3.528 10.930 ( -10.740 -10.740 -0.000) 15.188 11.951 ( 1.309 1.309 -0.000) 1.851 12.204 ( 3.848 3.848 -0.000) 5.443 12.436 ( 0.158 0.158 -0.000) 0.224 12.447 ( -8.173 -8.173 -0.000) 11.558 12.713 ( 1.738 1.738 -0.000) 2.458 13.427 ( -13.992 -13.992 -0.000) 19.788 14.445 ( 11.928 11.928 -0.000) 16.869 16.071 ( -1.741 -1.741 -0.000) 2.463 16.115 ( -5.250 -5.250 -0.000) 7.425 16.748 ( 14.840 14.840 -0.000) 20.987 17.121 ( 5.526 5.526 -0.000) 7.816 17.607 ( 1.229 1.229 -0.000) 1.738 18.214 ( 3.212 3.212 -0.000) 4.543 18.770 ( -3.646 -3.646 -0.000) 5.156 19.015 ( -9.959 -9.959 -0.000) 14.084 19.497 ( 3.781 3.781 -0.000) 5.347 19.606 ( 10.027 10.027 -0.000) 14.180 20.577 ( -6.148 -6.148 -0.000) 8.695 21.215 ( -11.304 -11.304 -0.000) 15.986 23.946 ( 2.421 2.421 -0.000) 3.424 24.024 ( 1.041 1.041 0.000) 1.472 24.191 ( -0.403 -0.403 -0.000) 0.570 24.545 ( -7.366 -7.366 -0.000) 10.418 24.691 ( 0.165 0.165 -0.000) 0.234 24.720 ( -0.128 -0.128 -0.000) 0.181 24.734 ( -0.322 -0.322 -0.000) 0.456 25.207 ( 6.035 6.035 -0.000) 8.535 25.548 ( -0.397 -0.397 -0.000) 0.561 25.711 ( 2.511 2.511 -0.000) 3.551 25.717 ( 2.379 2.379 -0.000) 3.365 26.054 ( -1.575 -1.575 -0.000) 2.227 ======================= Grid point 114 (20/29) ======================= q-point: (-0.38 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.345 ( -0.705 3.714 3.145) 4.917 1.491 ( 0.261 -3.545 -4.142) 5.459 1.708 ( 2.349 -1.332 1.702) 3.192 2.041 ( 5.593 4.852 2.071) 7.688 2.122 ( 1.896 -2.419 -1.534) 3.435 2.452 ( 2.871 4.933 -2.373) 6.181 2.689 ( -4.007 -4.617 3.829) 7.214 2.773 ( 3.730 -1.054 -1.425) 4.130 2.806 ( 5.646 -1.172 -1.428) 5.940 3.103 ( -1.814 1.607 1.818) 3.030 3.124 ( -3.968 2.953 -0.388) 4.961 3.565 ( 7.313 3.527 2.089) 8.384 3.619 ( 0.390 -1.468 1.010) 1.824 3.774 ( 8.412 1.103 1.154) 8.562 3.901 ( -1.423 -4.966 -2.543) 5.758 4.493 ( 7.095 -1.030 1.914) 7.420 4.549 ( 0.694 -0.123 -0.092) 0.711 4.615 ( -0.803 0.979 -0.345) 1.312 4.708 ( 3.418 5.641 -1.413) 6.746 4.772 ( 0.826 3.298 -4.981) 6.030 5.109 ( 6.477 -7.213 3.403) 10.275 5.400 ( -0.648 10.938 1.964) 11.132 5.809 ( 0.482 4.123 -9.779) 10.623 6.090 ( 4.281 -2.080 -0.022) 4.760 6.508 ( -10.005 -7.225 4.374) 13.094 6.611 ( -9.950 -0.494 0.506) 9.975 7.266 ( 4.789 -6.602 2.786) 8.618 7.355 ( -3.433 1.518 -1.227) 3.950 7.500 ( -1.395 -4.797 4.113) 6.472 8.007 ( 16.856 13.360 -8.531) 23.138 8.190 ( 17.759 5.950 0.025) 18.729 8.611 ( 0.683 11.556 -7.384) 13.731 8.892 ( 4.945 2.546 -6.574) 8.611 9.398 ( 2.716 -9.940 7.966) 13.024 9.664 ( -15.248 -3.114 1.474) 15.632 9.773 ( -10.233 -3.592 7.074) 12.949 10.604 ( -5.604 -2.209 0.588) 6.052 10.804 ( -19.969 -5.141 -0.624) 20.629 11.969 ( -0.713 2.920 -1.633) 3.421 12.192 ( 6.227 1.770 -4.198) 7.716 12.337 ( -8.078 -7.710 3.403) 11.674 12.399 ( -1.913 3.262 -6.734) 7.724 12.878 ( 2.198 -0.969 14.732) 14.927 13.243 ( -10.713 -12.265 1.047) 16.318 14.559 ( 11.565 7.817 -3.557) 14.405 16.052 ( -3.106 -2.503 1.343) 4.209 16.066 ( -4.054 -2.099 0.678) 4.615 16.892 ( 15.220 13.269 -8.231) 21.805 17.222 ( 13.433 2.366 4.595) 14.393 17.592 ( 0.922 0.768 -3.217) 3.434 18.195 ( 9.707 1.051 -3.912) 10.518 18.772 ( -7.164 -1.709 3.794) 8.285 18.902 ( -10.377 -7.660 2.301) 13.102 19.538 ( 7.045 1.915 0.059) 7.301 19.846 ( -0.947 18.202 3.971) 18.654 20.284 ( -6.148 -7.089 -20.386) 22.442 21.202 ( -13.084 -17.465 20.354) 29.841 23.949 ( 6.874 -1.293 0.727) 7.032 24.080 ( -1.961 5.371 0.034) 5.718 24.156 ( -1.261 -0.416 -3.811) 4.036 24.479 ( -8.471 -6.259 4.075) 11.293 24.694 ( 0.109 0.264 -0.197) 0.347 24.721 ( -0.035 -0.286 0.521) 0.596 24.729 ( -0.238 -0.538 0.211) 0.625 25.282 ( 7.533 3.296 0.531) 8.239 25.505 ( -1.113 2.271 -5.622) 6.164 25.747 ( 3.683 1.360 0.345) 3.941 25.778 ( 1.731 2.190 2.173) 3.538 26.007 ( -1.258 -1.033 -2.526) 3.005 ======================= Grid point 123 (21/29) ======================= q-point: (-0.38 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.404 ( -1.862 -1.862 -3.376) 4.281 1.404 ( 1.630 1.630 3.608) 4.281 1.743 ( -1.169 -1.169 1.169) 2.026 2.120 ( 2.041 2.041 -3.531) 4.561 2.120 ( 3.035 3.035 -1.545) 4.561 2.442 ( 3.954 3.954 -3.954) 6.848 2.680 ( -7.155 -7.155 7.155) 12.393 2.828 ( 3.247 3.247 -5.403) 7.091 2.828 ( 4.684 4.684 -2.529) 7.091 3.086 ( -2.067 -2.067 1.955) 3.517 3.086 ( -1.992 -1.992 2.105) 3.517 3.642 ( -0.112 -0.112 -1.574) 1.582 3.642 ( 1.012 1.012 0.674) 1.582 3.844 ( 3.259 3.259 -3.259) 5.644 3.861 ( -0.516 -0.516 0.516) 0.893 4.562 ( -0.001 -0.001 -0.460) 0.460 4.562 ( 0.307 0.307 0.155) 0.460 4.598 ( -0.317 -0.317 0.317) 0.549 4.730 ( 4.823 4.823 -5.087) 8.509 4.730 ( 4.999 4.999 -4.736) 8.509 5.172 ( -4.403 -4.403 4.403) 7.626 5.568 ( -1.129 -1.129 -15.799) 15.880 5.568 ( 10.157 10.157 6.772) 15.880 6.149 ( 3.664 3.664 -3.664) 6.346 6.503 ( -7.103 -7.103 3.301) 10.574 6.503 ( -4.568 -4.568 8.371) 10.574 7.313 ( -1.153 -1.153 -0.215) 1.644 7.313 ( -0.241 -0.241 1.609) 1.644 7.534 ( -4.960 -4.960 4.960) 8.591 8.068 ( 14.972 14.972 -14.972) 25.933 8.440 ( 3.522 3.522 -17.703) 18.390 8.440 ( 12.976 12.976 1.205) 18.390 8.879 ( 5.478 5.478 -5.478) 9.489 9.519 ( -9.540 -9.540 2.814) 13.782 9.519 ( -5.056 -5.056 11.782) 13.782 9.771 ( -6.824 -6.824 6.824) 11.819 10.602 ( -8.541 -8.541 2.710) 12.379 10.602 ( -4.654 -4.654 10.485) 12.379 11.946 ( 1.465 1.465 -1.465) 2.537 12.249 ( 13.428 13.428 -13.428) 23.257 12.301 ( -6.822 -6.822 6.410) 11.583 12.301 ( -6.547 -6.547 6.959) 11.583 13.090 ( -9.824 -9.824 -1.199) 13.944 13.090 ( -2.475 -2.475 13.498) 13.944 14.615 ( 7.375 7.375 -7.375) 12.773 16.041 ( -2.341 -2.341 2.154) 3.950 16.041 ( -2.216 -2.216 2.404) 3.950 16.938 ( 12.786 12.786 -12.786) 22.146 17.466 ( -0.978 -0.978 -11.749) 11.830 17.466 ( 7.507 7.507 5.220) 11.830 18.229 ( 6.226 6.226 -6.226) 10.783 18.798 ( -7.899 -7.899 2.801) 11.516 18.798 ( -4.500 -4.500 9.598) 11.516 19.629 ( 2.252 2.252 -2.252) 3.901 19.958 ( -1.145 -1.145 -12.642) 12.745 19.958 ( 8.046 8.046 5.741) 12.745 21.261 ( -18.625 -18.625 18.625) 32.259 24.047 ( 0.415 0.415 -4.727) 4.763 24.047 ( 3.290 3.290 1.022) 4.763 24.092 ( 0.071 0.071 -0.071) 0.123 24.450 ( -6.524 -6.524 6.524) 11.300 24.693 ( 0.219 0.219 -0.219) 0.379 24.727 ( -0.436 -0.436 0.216) 0.653 24.727 ( -0.289 -0.289 0.509) 0.653 25.397 ( 0.666 0.666 -7.730) 7.787 25.397 ( 5.375 5.375 1.689) 7.787 25.795 ( 0.657 0.657 -2.179) 2.369 25.795 ( 1.672 1.672 -0.150) 2.369 25.973 ( 0.443 0.443 -0.443) 0.767 ======================= Grid point 164 (22/29) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.573 ( -0.969 -0.969 -0.969) 1.678 1.573 ( -0.951 -0.951 -0.951) 1.646 1.573 ( 1.920 1.920 1.920) 3.325 2.156 ( -0.000 -0.000 -0.000) 0.000 2.156 ( -0.000 -0.000 -0.000) 0.000 2.413 ( -2.157 -2.157 -2.157) 3.736 2.413 ( 1.068 1.068 1.068) 1.850 2.413 ( 1.089 1.089 1.089) 1.886 3.237 ( -2.730 -2.730 -2.730) 4.728 3.237 ( 1.352 1.352 1.352) 2.342 3.237 ( 1.378 1.378 1.378) 2.387 3.765 ( -0.831 -0.831 -0.831) 1.439 3.765 ( -0.815 -0.815 -0.815) 1.411 3.765 ( 1.646 1.646 1.646) 2.850 3.765 ( -0.000 -0.000 -0.000) 0.000 4.331 ( -0.000 -0.000 -0.000) 0.000 4.331 ( -0.000 -0.000 -0.000) 0.000 4.569 ( -0.203 -0.203 -0.203) 0.351 4.569 ( -0.199 -0.199 -0.199) 0.344 4.569 ( 0.401 0.401 0.401) 0.695 5.518 ( -3.364 -3.364 -3.364) 5.826 5.518 ( -3.300 -3.300 -3.300) 5.716 5.518 ( 6.664 6.664 6.664) 11.542 5.631 ( 0.000 0.000 0.000) 0.000 6.998 ( -3.545 -3.545 -3.545) 6.140 6.998 ( -3.478 -3.478 -3.478) 6.024 6.998 ( 7.023 7.023 7.023) 12.164 7.304 ( -0.000 -0.000 -0.000) 0.000 7.304 ( -0.000 -0.000 -0.000) 0.000 7.879 ( -0.000 -0.000 -0.000) 0.000 8.235 ( -4.327 -4.327 -4.327) 7.495 8.235 ( -4.245 -4.245 -4.245) 7.353 8.235 ( 8.573 8.573 8.573) 14.848 9.973 ( -2.251 -2.251 -2.251) 3.899 9.973 ( -2.209 -2.209 -2.209) 3.825 9.973 ( 4.460 4.460 4.460) 7.725 11.026 ( -6.252 -6.252 -6.252) 10.829 11.026 ( -6.134 -6.134 -6.134) 10.624 11.026 ( 12.386 12.386 12.386) 21.453 11.782 ( -0.000 -0.000 -0.000) 0.000 12.537 ( -0.000 -0.000 -0.000) 0.000 12.537 ( -0.000 -0.000 -0.000) 0.000 13.773 ( -5.210 -5.210 -5.210) 9.024 13.773 ( -5.111 -5.111 -5.111) 8.853 13.773 ( 10.321 10.321 10.321) 17.877 16.233 ( -1.632 -1.632 -1.632) 2.826 16.233 ( -1.601 -1.601 -1.601) 2.772 16.233 ( 3.232 3.232 3.232) 5.598 17.520 ( -4.791 -4.791 -4.791) 8.298 17.520 ( -4.700 -4.700 -4.700) 8.140 17.520 ( 9.490 9.490 9.490) 16.438 19.337 ( -0.000 -0.000 -0.000) 0.000 19.337 ( -0.000 -0.000 -0.000) 0.000 19.514 ( -0.117 -0.117 -0.117) 0.203 19.514 ( -0.115 -0.115 -0.115) 0.199 19.514 ( 0.232 0.232 0.232) 0.402 22.204 ( -0.000 -0.000 -0.000) 0.000 24.003 ( -1.105 -1.105 -1.105) 1.914 24.003 ( -1.084 -1.084 -1.084) 1.877 24.003 ( 2.189 2.189 2.189) 3.791 24.658 ( -0.000 -0.000 -0.000) 0.000 24.749 ( -0.000 -0.000 -0.000) 0.000 24.749 ( -0.000 -0.000 -0.000) 0.000 25.072 ( -6.501 -6.501 -6.501) 11.260 25.072 ( 3.219 3.219 3.219) 5.576 25.072 ( 3.282 3.282 3.282) 5.684 25.811 ( -0.414 -0.414 -0.414) 0.717 25.811 ( -0.406 -0.406 -0.406) 0.703 25.811 ( 0.820 0.820 0.820) 1.420 ======================= Grid point 171 (23/29) ======================= q-point: (-0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.338 ( 13.925 0.000 0.000) 13.925 1.338 ( 13.925 0.000 0.000) 13.925 1.709 ( -9.273 -0.000 -0.000) 9.273 2.037 ( 2.896 0.000 0.000) 2.896 2.037 ( 2.896 0.000 0.000) 2.896 2.469 ( 4.501 0.000 0.000) 4.501 2.641 ( 6.025 0.000 0.000) 6.025 2.641 ( 6.025 0.000 0.000) 6.025 2.645 ( 5.924 0.000 0.000) 5.924 3.165 ( 1.759 0.000 0.000) 1.759 3.274 ( -3.620 -0.000 -0.000) 3.620 3.414 ( 16.944 0.000 0.000) 16.944 3.636 ( 4.164 0.000 0.000) 4.164 3.636 ( 4.164 0.000 0.000) 4.164 3.753 ( -5.446 -0.000 -0.000) 5.446 4.411 ( 11.004 0.000 0.000) 11.004 4.539 ( -0.236 -0.000 -0.000) 0.236 4.539 ( -0.236 -0.000 -0.000) 0.236 4.724 ( 0.068 0.000 0.000) 0.068 4.924 ( 3.354 0.000 0.000) 3.354 4.924 ( 3.354 0.000 0.000) 3.354 5.632 ( -6.915 -0.000 -0.000) 6.915 5.898 ( 7.097 0.000 0.000) 7.097 5.898 ( 7.097 0.000 0.000) 7.097 6.546 ( -8.173 -0.000 -0.000) 8.173 6.790 ( -9.691 -0.000 -0.000) 9.691 6.864 ( 12.896 0.000 0.000) 12.896 7.470 ( -5.639 -0.000 -0.000) 5.639 7.470 ( -5.639 -0.000 -0.000) 5.639 8.019 ( 17.123 0.000 0.000) 17.123 8.035 ( 12.467 0.000 0.000) 12.467 8.864 ( 7.619 0.000 0.000) 7.619 8.864 ( 7.619 0.000 0.000) 7.619 9.035 ( 9.094 0.000 0.000) 9.094 9.910 ( -22.317 -0.000 -0.000) 22.317 9.910 ( -22.317 -0.000 -0.000) 22.317 10.767 ( -8.504 -0.000 -0.000) 8.504 11.176 ( -32.948 -0.000 -0.000) 32.948 12.081 ( -1.434 -0.000 -0.000) 1.434 12.081 ( -1.434 -0.000 -0.000) 1.434 12.258 ( -7.329 -0.000 -0.000) 7.329 12.687 ( 5.756 0.000 0.000) 5.756 12.687 ( 5.756 0.000 0.000) 5.756 13.049 ( -9.517 -0.000 -0.000) 9.517 14.518 ( 14.652 0.000 0.000) 14.652 16.050 ( -4.858 -0.000 -0.000) 4.858 16.106 ( -4.538 -0.000 -0.000) 4.538 16.981 ( 16.533 0.000 0.000) 16.533 16.981 ( 16.533 0.000 0.000) 16.533 17.462 ( 9.749 0.000 0.000) 9.749 17.980 ( 16.798 0.000 0.000) 16.798 18.914 ( -11.619 -0.000 -0.000) 11.619 18.914 ( -11.619 -0.000 -0.000) 11.619 19.623 ( -1.772 -0.000 -0.000) 1.772 20.378 ( -4.332 -0.000 -0.000) 4.332 20.378 ( -4.332 -0.000 -0.000) 4.332 20.717 ( -11.121 -0.000 -0.000) 11.121 23.814 ( 7.373 0.000 0.000) 7.373 24.205 ( -1.543 -0.000 -0.000) 1.543 24.205 ( -1.543 -0.000 -0.000) 1.543 24.489 ( -11.074 -0.000 -0.000) 11.074 24.708 ( -0.442 -0.000 -0.000) 0.442 24.709 ( 0.442 0.000 0.000) 0.442 24.709 ( 0.442 0.000 0.000) 0.442 25.200 ( 6.956 0.000 0.000) 6.956 25.636 ( -1.811 -0.000 -0.000) 1.811 25.721 ( 4.503 0.000 0.000) 4.503 25.721 ( 4.503 0.000 0.000) 4.503 26.029 ( -2.120 -0.000 -0.000) 2.120 ======================= Grid point 180 (24/29) ======================= q-point: (-0.38 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.405 ( 1.190 6.641 -0.000) 6.747 1.485 ( 4.408 -2.287 0.000) 4.966 1.641 ( -2.439 -4.799 0.000) 5.383 2.092 ( 7.599 3.411 0.000) 8.329 2.116 ( 6.714 -0.099 0.000) 6.714 2.532 ( 5.705 2.933 0.000) 6.415 2.615 ( -7.022 -2.014 -0.000) 7.306 2.735 ( 3.996 -2.909 0.000) 4.943 2.748 ( 5.155 -4.488 0.000) 6.835 3.151 ( -0.205 3.805 -0.000) 3.811 3.199 ( -3.575 3.415 -0.000) 4.944 3.608 ( 1.010 3.844 -0.000) 3.975 3.633 ( 8.578 4.576 0.000) 9.722 3.746 ( 11.992 -2.420 0.000) 12.234 3.819 ( 1.146 -8.581 0.000) 8.658 4.491 ( 6.150 2.926 0.000) 6.811 4.542 ( 0.119 -0.505 0.000) 0.519 4.605 ( 1.789 -2.507 0.000) 3.080 4.728 ( 2.404 -0.234 0.000) 2.416 4.912 ( 2.014 6.673 -0.000) 6.970 4.996 ( 3.374 -4.815 0.000) 5.879 5.525 ( -0.559 6.769 -0.000) 6.792 5.972 ( 7.683 5.037 0.000) 9.187 6.019 ( 4.134 -2.222 0.000) 4.693 6.374 ( -14.399 -6.886 -0.000) 15.961 6.635 ( -10.317 2.215 -0.000) 10.552 7.136 ( 11.996 -6.294 0.000) 13.547 7.390 ( -4.165 1.416 -0.000) 4.399 7.420 ( -3.847 -2.727 -0.000) 4.716 8.217 ( 18.589 7.754 0.000) 20.141 8.251 ( 20.385 2.277 0.000) 20.512 8.851 ( 4.721 13.045 -0.000) 13.873 8.962 ( 6.007 0.428 0.000) 6.023 9.216 ( 5.697 -7.001 0.000) 9.026 9.625 ( -18.346 -1.768 -0.000) 18.431 9.655 ( -17.105 -4.782 -0.000) 17.760 10.593 ( -13.138 0.309 -0.000) 13.142 10.747 ( -28.242 -2.818 -0.000) 28.382 12.022 ( -1.877 3.261 -0.000) 3.762 12.112 ( -2.938 -7.544 0.000) 8.096 12.203 ( -7.482 -5.615 -0.000) 9.355 12.647 ( 4.135 11.554 -0.000) 12.272 12.756 ( 4.539 0.923 0.000) 4.632 13.061 ( -5.818 -11.948 0.000) 13.289 14.667 ( 10.929 3.927 0.000) 11.613 16.008 ( -3.189 -1.821 -0.000) 3.673 16.046 ( -4.269 -0.590 -0.000) 4.310 17.140 ( 17.423 10.477 0.000) 20.330 17.212 ( 16.039 1.228 0.000) 16.086 17.601 ( 5.932 -1.608 0.000) 6.146 18.203 ( 12.993 -1.407 0.000) 13.069 18.753 ( -10.386 0.680 -0.000) 10.408 18.792 ( -10.267 -4.772 -0.000) 11.321 19.591 ( 3.130 3.650 -0.000) 4.808 20.086 ( -5.407 20.264 -0.000) 20.973 20.353 ( -7.070 -7.192 0.000) 10.085 20.758 ( -12.923 -19.655 0.000) 23.523 23.926 ( 7.410 -1.002 0.000) 7.478 24.150 ( -1.842 4.381 -0.000) 4.753 24.185 ( -1.174 -0.047 -0.000) 1.175 24.373 ( -9.490 -4.270 -0.000) 10.407 24.701 ( 0.155 0.459 -0.000) 0.484 24.714 ( 0.074 -0.194 0.000) 0.207 24.719 ( -0.044 -0.614 0.000) 0.615 25.300 ( 7.252 0.314 0.000) 7.259 25.578 ( -2.568 2.556 -0.000) 3.623 25.778 ( 4.643 1.452 0.000) 4.865 25.782 ( 4.082 1.164 0.000) 4.245 26.004 ( -2.222 -1.127 -0.000) 2.491 ======================= Grid point 187 (25/29) ======================= q-point: (-0.50 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 Number of triplets: 87 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.341 ( 3.464 3.464 -0.000) 4.898 1.529 ( -1.105 -1.105 -0.000) 1.563 1.673 ( -3.506 -3.506 -0.000) 4.958 2.126 ( 7.289 7.289 -0.000) 10.308 2.174 ( 3.958 3.958 -0.000) 5.597 2.544 ( 5.729 5.729 -0.000) 8.102 2.572 ( -5.869 -5.869 -0.000) 8.299 2.802 ( -0.796 -0.796 -0.000) 1.126 2.848 ( -1.196 -1.196 0.000) 1.691 3.098 ( 2.265 2.265 -0.000) 3.203 3.128 ( 1.860 1.860 -0.000) 2.630 3.592 ( 0.927 0.927 -0.000) 1.311 3.649 ( 4.753 4.753 -0.000) 6.722 3.873 ( -4.359 -4.359 -0.000) 6.165 3.881 ( 5.831 5.831 -0.000) 8.246 4.545 ( 0.077 0.077 0.000) 0.109 4.549 ( 0.970 0.970 -0.000) 1.371 4.599 ( -0.779 -0.779 -0.000) 1.101 4.800 ( 2.170 2.170 -0.000) 3.068 4.827 ( 7.272 7.272 0.000) 10.284 5.091 ( -4.104 -4.104 -0.000) 5.803 5.459 ( 9.870 9.870 -0.000) 13.958 5.968 ( 2.028 2.028 -0.000) 2.868 6.048 ( -0.302 -0.302 -0.000) 0.427 6.404 ( -4.116 -4.116 -0.000) 5.821 6.485 ( -5.634 -5.634 -0.000) 7.968 7.285 ( -1.617 -1.617 -0.000) 2.286 7.328 ( 0.175 0.175 -0.000) 0.248 7.424 ( -3.900 -3.900 -0.000) 5.516 8.298 ( 15.690 15.690 -0.000) 22.190 8.447 ( 15.429 15.429 -0.000) 21.820 8.722 ( 7.964 7.964 -0.000) 11.263 9.002 ( 3.071 3.071 -0.000) 4.343 9.311 ( -5.228 -5.228 -0.000) 7.393 9.499 ( -9.583 -9.583 -0.000) 13.553 9.583 ( -6.454 -6.454 -0.000) 9.127 10.486 ( -9.023 -9.023 -0.000) 12.761 10.550 ( -15.636 -15.636 -0.000) 22.113 11.982 ( 0.658 0.658 -0.000) 0.931 12.166 ( -4.916 -4.916 -0.000) 6.952 12.180 ( -9.068 -9.068 0.000) 12.824 12.583 ( 8.392 8.392 -0.000) 11.867 12.781 ( 2.807 2.807 -0.000) 3.969 13.113 ( -8.483 -8.483 -0.000) 11.997 14.715 ( 7.400 7.400 -0.000) 10.466 16.006 ( -2.763 -2.763 -0.000) 3.908 16.013 ( -2.233 -2.233 -0.000) 3.158 17.188 ( 15.650 15.650 -0.000) 22.132 17.331 ( 9.032 9.032 -0.000) 12.773 17.647 ( 1.540 1.540 -0.000) 2.178 18.328 ( 4.534 4.534 0.000) 6.412 18.652 ( -4.427 -4.427 -0.000) 6.261 18.757 ( -8.358 -8.358 -0.000) 11.820 19.621 ( 4.772 4.772 -0.000) 6.749 19.853 ( 7.413 7.413 -0.000) 10.483 20.358 ( -8.762 -8.762 -0.000) 12.391 20.809 ( -16.692 -16.692 -0.000) 23.605 24.032 ( 3.460 3.460 -0.000) 4.894 24.056 ( 1.085 1.085 0.000) 1.535 24.177 ( -0.555 -0.555 -0.000) 0.785 24.339 ( -6.792 -6.792 -0.000) 9.605 24.699 ( 0.320 0.320 -0.000) 0.453 24.716 ( -0.167 -0.167 -0.000) 0.237 24.723 ( -0.396 -0.396 -0.000) 0.561 25.362 ( 4.652 4.652 -0.000) 6.578 25.529 ( -0.901 -0.901 -0.000) 1.275 25.800 ( 3.512 3.512 -0.000) 4.966 25.801 ( 3.371 3.371 -0.000) 4.767 25.998 ( -2.197 -2.197 -0.000) 3.106 ======================= Grid point 189 (26/29) ======================= q-point: (-0.38 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.407 ( 1.808 2.140 -2.140) 3.525 1.467 ( -0.816 2.245 -2.245) 3.278 1.656 ( -2.527 -4.685 4.685) 7.091 2.198 ( 7.793 2.677 -2.677) 8.664 2.199 ( 7.072 2.888 -2.888) 8.167 2.532 ( -6.757 -3.146 3.146) 8.090 2.576 ( 5.060 4.801 -4.801) 8.468 2.810 ( 2.495 -2.806 2.806) 4.688 2.822 ( 1.646 -3.470 3.470) 5.177 3.120 ( -0.417 2.889 -2.889) 4.108 3.133 ( -1.644 3.204 -3.204) 4.821 3.626 ( 3.782 0.746 -0.746) 3.926 3.684 ( 0.887 1.550 -1.550) 2.365 3.821 ( -1.227 -2.778 2.778) 4.116 3.920 ( 8.207 1.839 -1.839) 8.610 4.545 ( 2.117 -0.594 0.594) 2.278 4.552 ( 0.401 -0.636 0.636) 0.985 4.597 ( -2.474 0.118 -0.118) 2.480 4.805 ( 7.715 1.268 -1.268) 7.920 4.893 ( 1.425 5.425 -5.425) 7.804 5.052 ( -0.518 -4.152 4.152) 5.895 5.579 ( 10.299 1.473 -1.473) 10.508 5.851 ( -6.166 9.745 -9.745) 15.098 6.174 ( 7.770 -1.584 1.584) 8.086 6.311 ( -1.767 -6.758 6.758) 9.719 6.472 ( -11.062 1.646 -1.646) 11.304 7.262 ( 3.430 -2.059 2.059) 4.500 7.330 ( -3.078 1.022 -1.022) 3.401 7.404 ( -2.866 -3.820 3.820) 6.116 8.422 ( 18.445 9.341 -9.341) 22.687 8.541 ( 22.682 3.205 -3.205) 23.131 8.807 ( 1.533 12.808 -12.808) 18.178 9.002 ( 4.528 3.071 -3.071) 6.274 9.291 ( -2.221 -5.749 5.749) 8.428 9.404 ( -13.808 -2.857 2.857) 14.387 9.559 ( -7.370 -8.342 8.342) 13.910 10.410 ( -14.427 -4.963 4.963) 16.044 10.431 ( -20.387 -6.646 6.646) 22.449 11.984 ( -1.297 1.420 -1.420) 2.391 12.105 ( -3.820 -5.877 5.877) 9.147 12.141 ( -7.196 -4.504 4.504) 9.610 12.599 ( 7.051 11.018 -11.018) 17.103 12.889 ( 3.270 -4.727 4.727) 7.442 13.012 ( -6.251 -3.639 3.639) 8.096 14.767 ( 7.133 3.572 -3.572) 8.741 15.984 ( -1.924 -1.556 1.556) 2.923 15.999 ( -3.156 -0.901 0.901) 3.403 17.276 ( 14.835 10.659 -10.659) 21.150 17.452 ( 14.671 -0.092 0.092) 14.672 17.631 ( 0.694 3.516 -3.516) 5.021 18.345 ( 8.094 1.650 -1.650) 8.424 18.645 ( -6.607 -2.615 2.615) 7.571 18.682 ( -8.991 -3.644 3.644) 10.363 19.659 ( 7.346 0.707 -0.707) 7.414 20.018 ( -2.164 5.293 -5.293) 7.793 20.133 ( -7.111 4.306 -4.306) 9.362 20.735 ( -15.960 -18.101 18.101) 30.167 24.030 ( 6.392 -0.988 0.988) 6.543 24.125 ( -2.081 1.804 -1.804) 3.293 24.133 ( -0.899 2.477 -2.477) 3.617 24.297 ( -6.312 -4.370 4.370) 8.834 24.701 ( 0.250 0.318 -0.318) 0.514 24.716 ( -0.127 -0.280 0.280) 0.416 24.719 ( -0.275 -0.289 0.289) 0.493 25.400 ( 6.451 -0.272 0.272) 6.462 25.512 ( -2.967 2.782 -2.782) 4.928 25.827 ( 4.187 1.459 -1.459) 4.667 25.837 ( 3.031 1.169 -1.169) 3.453 25.973 ( -2.042 -0.441 0.441) 2.135 ======================= Grid point 258 (27/29) ======================= q-point: (-0.38 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.502 ( 0.442 0.000 0.000) 0.442 1.502 ( 0.442 0.000 0.000) 0.442 1.522 ( -3.019 -0.000 -0.000) 3.019 2.246 ( 9.416 0.000 0.000) 9.416 2.246 ( 9.416 0.000 0.000) 9.416 2.493 ( -6.941 -0.000 -0.000) 6.941 2.650 ( 7.346 0.000 0.000) 7.346 2.760 ( 2.077 0.000 0.000) 2.077 2.760 ( 2.077 0.000 0.000) 2.077 3.168 ( -1.660 -0.000 -0.000) 1.660 3.172 ( -3.229 -0.000 -0.000) 3.229 3.710 ( 1.634 0.000 0.000) 1.634 3.710 ( 1.634 0.000 0.000) 1.634 3.714 ( 0.949 0.000 0.000) 0.949 3.941 ( 11.691 0.000 0.000) 11.691 4.542 ( 0.238 0.000 0.000) 0.238 4.542 ( 0.238 0.000 0.000) 0.238 4.598 ( -2.024 -0.000 -0.000) 2.024 4.830 ( 10.115 0.000 0.000) 10.115 4.975 ( 0.362 0.000 0.000) 0.362 4.975 ( 0.362 0.000 0.000) 0.362 5.607 ( 6.800 0.000 0.000) 6.800 6.071 ( -15.703 -0.000 -0.000) 15.703 6.139 ( 8.920 0.000 0.000) 8.920 6.139 ( 8.920 0.000 0.000) 8.920 6.508 ( -10.468 -0.000 -0.000) 10.468 7.227 ( 6.351 0.000 0.000) 6.351 7.347 ( -3.188 -0.000 -0.000) 3.188 7.347 ( -3.188 -0.000 -0.000) 3.188 8.552 ( 20.623 0.000 0.000) 20.623 8.590 ( 25.126 0.000 0.000) 25.126 9.044 ( 4.760 0.000 0.000) 4.760 9.044 ( 4.760 0.000 0.000) 4.760 9.241 ( 4.157 0.000 0.000) 4.157 9.366 ( -15.166 -0.000 -0.000) 15.166 9.366 ( -15.166 -0.000 -0.000) 15.166 10.319 ( -26.911 -0.000 -0.000) 26.911 10.339 ( -20.765 -0.000 -0.000) 20.765 12.017 ( -2.524 -0.000 -0.000) 2.524 12.017 ( -2.524 -0.000 -0.000) 2.524 12.066 ( -5.839 -0.000 -0.000) 5.839 12.823 ( 3.699 0.000 0.000) 3.699 12.823 ( 3.699 0.000 0.000) 3.699 12.895 ( -2.055 -0.000 -0.000) 2.055 14.816 ( 6.945 0.000 0.000) 6.945 15.962 ( -1.814 -0.000 -0.000) 1.814 15.987 ( -3.391 -0.000 -0.000) 3.391 17.453 ( 15.569 0.000 0.000) 15.569 17.453 ( 15.569 0.000 0.000) 15.569 17.665 ( 3.963 0.000 0.000) 3.963 18.353 ( 9.427 0.000 0.000) 9.427 18.623 ( -8.604 -0.000 -0.000) 8.604 18.623 ( -8.604 -0.000 -0.000) 8.604 19.676 ( 6.242 0.000 0.000) 6.242 20.193 ( -7.608 -0.000 -0.000) 7.608 20.193 ( -7.608 -0.000 -0.000) 7.608 20.367 ( -13.412 -0.000 -0.000) 13.412 24.014 ( 5.843 0.000 0.000) 5.843 24.170 ( -0.900 -0.000 -0.000) 0.900 24.170 ( -0.900 -0.000 -0.000) 0.900 24.218 ( -7.044 -0.000 -0.000) 7.044 24.708 ( 0.131 0.000 0.000) 0.131 24.712 ( -0.086 -0.000 -0.000) 0.086 24.712 ( -0.086 -0.000 -0.000) 0.086 25.394 ( 6.117 0.000 0.000) 6.117 25.551 ( -3.574 -0.000 -0.000) 3.574 25.854 ( 4.297 0.000 0.000) 4.297 25.854 ( 4.297 0.000 0.000) 4.297 25.961 ( -2.441 -0.000 -0.000) 2.441 ======================= Grid point 267 (28/29) ======================= q-point: (-0.50 0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.445 ( 3.265 3.265 -0.000) 4.617 1.504 ( -0.679 -0.679 -0.000) 0.960 1.556 ( -3.960 -3.960 -0.000) 5.601 2.317 ( 5.698 5.698 -0.000) 8.058 2.320 ( 5.190 5.190 -0.000) 7.340 2.442 ( -3.040 -3.040 -0.000) 4.299 2.696 ( 4.820 4.820 -0.000) 6.816 2.781 ( -0.498 -0.498 -0.000) 0.704 2.798 ( -1.633 -1.633 0.000) 2.310 3.137 ( 0.007 0.007 -0.000) 0.010 3.141 ( -0.720 -0.720 -0.000) 1.019 3.676 ( 3.681 3.681 -0.000) 5.206 3.721 ( 1.083 1.083 -0.000) 1.532 3.772 ( -2.581 -2.581 -0.000) 3.650 4.024 ( 4.015 4.015 -0.000) 5.678 4.544 ( 0.027 0.027 -0.000) 0.038 4.555 ( -0.441 -0.441 0.000) 0.623 4.564 ( -1.266 -1.266 -0.000) 1.790 4.907 ( 4.223 4.223 -0.000) 5.972 4.957 ( 2.026 2.026 -0.000) 2.866 4.999 ( -2.203 -2.203 -0.000) 3.115 5.710 ( 7.642 7.642 0.000) 10.807 5.874 ( -3.103 -3.103 -0.000) 4.388 6.204 ( 5.589 5.589 -0.000) 7.905 6.319 ( -2.159 -2.159 -0.000) 3.053 6.349 ( -3.876 -3.876 0.000) 5.481 7.280 ( 0.827 0.827 -0.000) 1.170 7.315 ( -0.860 -0.860 -0.000) 1.216 7.331 ( -2.443 -2.443 -0.000) 3.456 8.730 ( 14.884 14.884 -0.000) 21.049 8.863 ( 13.799 13.799 -0.000) 19.514 8.963 ( 8.648 8.648 -0.000) 12.230 9.079 ( 2.187 2.187 -0.000) 3.093 9.185 ( -3.385 -3.385 -0.000) 4.788 9.251 ( -7.252 -7.252 -0.000) 10.256 9.377 ( -8.335 -8.335 -0.000) 11.788 10.117 ( -14.136 -14.136 -0.000) 19.992 10.146 ( -14.028 -14.028 -0.000) 19.839 11.984 ( -0.332 -0.332 -0.000) 0.469 12.011 ( -3.086 -3.086 -0.000) 4.364 12.033 ( -3.850 -3.850 -0.000) 5.444 12.793 ( 5.796 5.796 -0.000) 8.197 12.850 ( 1.876 1.876 -0.000) 2.653 12.938 ( -4.267 -4.267 -0.000) 6.035 14.864 ( 3.450 3.450 -0.000) 4.879 15.953 ( -1.148 -1.148 -0.000) 1.624 15.959 ( -1.464 -1.464 -0.000) 2.071 17.560 ( 10.137 10.137 -0.000) 14.337 17.581 ( 7.981 7.981 -0.000) 11.287 17.688 ( 1.261 1.261 -0.000) 1.783 18.440 ( 3.142 3.142 0.000) 4.443 18.540 ( -3.390 -3.390 -0.000) 4.794 18.563 ( -5.248 -5.248 -0.000) 7.422 19.756 ( 5.096 5.096 -0.000) 7.207 20.010 ( 3.798 3.798 -0.000) 5.371 20.143 ( -5.754 -5.754 -0.000) 8.138 20.350 ( -15.168 -15.168 -0.000) 21.450 24.073 ( -0.054 -0.054 -0.000) 0.076 24.120 ( 2.495 2.495 0.000) 3.529 24.163 ( -0.397 -0.397 -0.000) 0.561 24.194 ( -3.208 -3.208 -0.000) 4.537 24.707 ( 0.218 0.218 -0.000) 0.308 24.712 ( -0.111 -0.111 -0.000) 0.157 24.714 ( -0.243 -0.243 -0.000) 0.343 25.458 ( 2.281 2.281 -0.000) 3.226 25.503 ( -0.844 -0.844 0.000) 1.194 25.885 ( 2.374 2.374 -0.000) 3.357 25.886 ( 2.367 2.367 -0.000) 3.348 25.943 ( -1.561 -1.561 -0.000) 2.207 ======================= Grid point 348 (29/29) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 Number of triplets: 19 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.494 ( -0.000 -0.000 0.000) 0.000 1.494 ( -0.000 -0.000 0.000) 0.000 1.494 ( -0.000 -0.000 0.000) 0.000 2.403 ( -0.000 -0.000 0.000) 0.000 2.403 ( -0.000 -0.000 0.000) 0.000 2.403 ( -0.000 -0.000 0.000) 0.000 2.775 ( -0.000 -0.000 0.000) 0.000 2.775 ( -0.000 -0.000 0.000) 0.000 2.775 ( -0.000 -0.000 0.000) 0.000 3.122 ( -0.000 -0.000 0.000) 0.000 3.122 ( -0.000 -0.000 0.000) 0.000 3.735 ( -0.000 -0.000 0.000) 0.000 3.735 ( -0.000 -0.000 0.000) 0.000 3.735 ( -0.000 -0.000 0.000) 0.000 4.083 ( -0.000 -0.000 0.000) 0.000 4.545 ( -0.000 -0.000 0.000) 0.000 4.545 ( -0.000 -0.000 0.000) 0.000 4.545 ( -0.000 -0.000 0.000) 0.000 4.973 ( -0.000 -0.000 0.000) 0.000 4.973 ( -0.000 -0.000 0.000) 0.000 4.973 ( -0.000 -0.000 0.000) 0.000 5.832 ( -0.000 -0.000 0.000) 0.000 5.832 ( -0.000 -0.000 0.000) 0.000 6.287 ( -0.000 -0.000 0.000) 0.000 6.287 ( -0.000 -0.000 0.000) 0.000 6.287 ( -0.000 -0.000 0.000) 0.000 7.298 ( -0.000 -0.000 0.000) 0.000 7.298 ( -0.000 -0.000 0.000) 0.000 7.298 ( -0.000 -0.000 0.000) 0.000 9.063 ( 0.000 0.000 -0.000) 0.000 9.111 ( -0.000 -0.000 0.000) 0.000 9.111 ( -0.000 -0.000 0.000) 0.000 9.111 ( -0.000 -0.000 0.000) 0.000 9.143 ( -0.000 -0.000 0.000) 0.000 9.143 ( -0.000 -0.000 0.000) 0.000 9.143 ( -0.000 -0.000 0.000) 0.000 9.881 ( 0.000 0.000 -0.000) 0.000 9.881 ( -0.000 -0.000 0.000) 0.000 11.976 ( -0.000 -0.000 0.000) 0.000 11.976 ( -0.000 -0.000 0.000) 0.000 11.976 ( -0.000 -0.000 0.000) 0.000 12.877 ( -0.000 -0.000 0.000) 0.000 12.877 ( -0.000 -0.000 0.000) 0.000 12.877 ( -0.000 -0.000 0.000) 0.000 14.912 ( -0.000 -0.000 0.000) 0.000 15.938 ( -0.000 -0.000 0.000) 0.000 15.938 ( -0.000 -0.000 0.000) 0.000 17.707 ( -0.000 -0.000 0.000) 0.000 17.707 ( -0.000 -0.000 0.000) 0.000 17.707 ( -0.000 -0.000 0.000) 0.000 18.486 ( -0.000 -0.000 0.000) 0.000 18.486 ( -0.000 -0.000 0.000) 0.000 18.486 ( -0.000 -0.000 0.000) 0.000 19.887 ( 0.000 0.000 -0.000) 0.000 20.063 ( -0.000 -0.000 0.000) 0.000 20.063 ( -0.000 -0.000 0.000) 0.000 20.063 ( -0.000 -0.000 0.000) 0.000 24.064 ( -0.000 -0.000 0.000) 0.000 24.157 ( 0.000 0.000 0.000) 0.000 24.157 ( -0.000 -0.000 0.000) 0.000 24.157 ( 0.000 0.000 0.000) 0.000 24.710 ( -0.000 -0.000 0.000) 0.000 24.710 ( -0.000 -0.000 0.000) 0.000 24.710 ( -0.000 -0.000 0.000) 0.000 25.490 ( -0.000 -0.000 0.000) 0.000 25.490 ( -0.000 -0.000 0.000) 0.000 25.920 ( -0.000 -0.000 0.000) 0.000 25.920 ( -0.000 -0.000 0.000) 0.000 25.920 ( -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 3/35328 10.0 840.282 840.282 840.282 -0.000 0.000 0.000 3/35328 20.0 213.993 213.993 213.993 -0.000 0.000 0.000 3/35328 30.0 90.324 90.324 90.324 -0.000 0.000 0.000 3/35328 40.0 50.195 50.195 50.195 -0.000 0.000 0.000 3/35328 50.0 33.338 33.338 33.338 -0.000 0.000 0.000 3/35328 60.0 24.687 24.687 24.687 -0.000 0.000 0.000 3/35328 70.0 19.585 19.585 19.585 -0.000 0.000 0.000 3/35328 80.0 16.264 16.264 16.264 -0.000 0.000 0.000 3/35328 90.0 13.940 13.940 13.940 -0.000 0.000 0.000 3/35328 100.0 12.222 12.222 12.222 -0.000 0.000 0.000 3/35328 110.0 10.898 10.898 10.898 -0.000 0.000 0.000 3/35328 120.0 9.845 9.845 9.845 -0.000 0.000 0.000 3/35328 130.0 8.985 8.985 8.985 -0.000 0.000 0.000 3/35328 140.0 8.269 8.269 8.269 -0.000 0.000 0.000 3/35328 150.0 7.661 7.661 7.661 -0.000 0.000 0.000 3/35328 160.0 7.140 7.140 7.140 -0.000 0.000 0.000 3/35328 170.0 6.687 6.687 6.687 -0.000 0.000 0.000 3/35328 180.0 6.289 6.289 6.289 -0.000 0.000 0.000 3/35328 190.0 5.937 5.937 5.937 -0.000 0.000 0.000 3/35328 200.0 5.622 5.622 5.622 -0.000 0.000 0.000 3/35328 210.0 5.341 5.341 5.341 -0.000 0.000 0.000 3/35328 220.0 5.086 5.086 5.086 -0.000 0.000 0.000 3/35328 230.0 4.855 4.855 4.855 -0.000 0.000 0.000 3/35328 240.0 4.645 4.645 4.645 -0.000 0.000 0.000 3/35328 250.0 4.452 4.452 4.452 -0.000 0.000 0.000 3/35328 260.0 4.275 4.275 4.275 -0.000 0.000 0.000 3/35328 270.0 4.111 4.111 4.111 -0.000 0.000 0.000 3/35328 280.0 3.960 3.960 3.960 -0.000 0.000 0.000 3/35328 290.0 3.820 3.820 3.820 -0.000 0.000 0.000 3/35328 300.0 3.689 3.689 3.689 -0.000 0.000 0.000 3/35328 310.0 3.567 3.567 3.567 -0.000 0.000 0.000 3/35328 320.0 3.454 3.454 3.454 -0.000 0.000 0.000 3/35328 330.0 3.347 3.347 3.347 -0.000 0.000 0.000 3/35328 340.0 3.247 3.247 3.247 -0.000 0.000 0.000 3/35328 350.0 3.152 3.152 3.152 -0.000 0.000 0.000 3/35328 360.0 3.063 3.063 3.063 -0.000 0.000 0.000 3/35328 370.0 2.979 2.979 2.979 -0.000 0.000 0.000 3/35328 380.0 2.900 2.900 2.900 -0.000 0.000 0.000 3/35328 390.0 2.825 2.825 2.825 -0.000 0.000 0.000 3/35328 400.0 2.753 2.753 2.753 -0.000 0.000 0.000 3/35328 410.0 2.685 2.685 2.685 -0.000 0.000 0.000 3/35328 420.0 2.621 2.621 2.621 -0.000 0.000 0.000 3/35328 430.0 2.559 2.559 2.559 -0.000 0.000 0.000 3/35328 440.0 2.500 2.500 2.500 -0.000 0.000 0.000 3/35328 450.0 2.445 2.445 2.445 -0.000 0.000 0.000 3/35328 460.0 2.391 2.391 2.391 -0.000 0.000 0.000 3/35328 470.0 2.340 2.340 2.340 -0.000 0.000 0.000 3/35328 480.0 2.291 2.291 2.291 -0.000 0.000 0.000 3/35328 490.0 2.244 2.244 2.244 -0.000 0.000 0.000 3/35328 500.0 2.199 2.199 2.199 -0.000 0.000 0.000 3/35328 510.0 2.155 2.155 2.155 -0.000 0.000 0.000 3/35328 520.0 2.114 2.114 2.114 -0.000 0.000 0.000 3/35328 530.0 2.074 2.074 2.074 -0.000 0.000 0.000 3/35328 540.0 2.035 2.035 2.035 -0.000 0.000 0.000 3/35328 550.0 1.998 1.998 1.998 -0.000 0.000 0.000 3/35328 560.0 1.962 1.962 1.962 -0.000 0.000 0.000 3/35328 570.0 1.928 1.928 1.928 -0.000 0.000 0.000 3/35328 580.0 1.894 1.894 1.894 -0.000 0.000 0.000 3/35328 590.0 1.862 1.862 1.862 -0.000 0.000 0.000 3/35328 600.0 1.831 1.831 1.831 -0.000 0.000 0.000 3/35328 610.0 1.801 1.801 1.801 -0.000 0.000 0.000 3/35328 620.0 1.772 1.772 1.772 -0.000 0.000 0.000 3/35328 630.0 1.744 1.744 1.744 -0.000 0.000 0.000 3/35328 640.0 1.717 1.717 1.717 -0.000 0.000 0.000 3/35328 650.0 1.690 1.690 1.690 -0.000 0.000 0.000 3/35328 660.0 1.665 1.665 1.665 -0.000 0.000 0.000 3/35328 670.0 1.640 1.640 1.640 -0.000 0.000 0.000 3/35328 680.0 1.616 1.616 1.616 -0.000 0.000 0.000 3/35328 690.0 1.592 1.592 1.592 -0.000 0.000 0.000 3/35328 700.0 1.569 1.569 1.569 -0.000 0.000 0.000 3/35328 710.0 1.547 1.547 1.547 -0.000 0.000 0.000 3/35328 720.0 1.526 1.526 1.526 -0.000 0.000 0.000 3/35328 730.0 1.505 1.505 1.505 -0.000 0.000 0.000 3/35328 740.0 1.485 1.485 1.485 -0.000 0.000 0.000 3/35328 750.0 1.465 1.465 1.465 -0.000 0.000 0.000 3/35328 760.0 1.446 1.446 1.446 -0.000 0.000 0.000 3/35328 770.0 1.427 1.427 1.427 -0.000 0.000 0.000 3/35328 780.0 1.409 1.409 1.409 -0.000 0.000 0.000 3/35328 790.0 1.391 1.391 1.391 -0.000 0.000 0.000 3/35328 800.0 1.373 1.373 1.373 -0.000 0.000 0.000 3/35328 810.0 1.357 1.357 1.357 -0.000 0.000 0.000 3/35328 820.0 1.340 1.340 1.340 -0.000 0.000 0.000 3/35328 830.0 1.324 1.324 1.324 -0.000 0.000 0.000 3/35328 840.0 1.308 1.308 1.308 -0.000 0.000 0.000 3/35328 850.0 1.293 1.293 1.293 -0.000 0.000 0.000 3/35328 860.0 1.278 1.278 1.278 -0.000 0.000 0.000 3/35328 870.0 1.263 1.263 1.263 -0.000 0.000 0.000 3/35328 880.0 1.249 1.249 1.249 -0.000 0.000 0.000 3/35328 890.0 1.235 1.235 1.235 -0.000 0.000 0.000 3/35328 900.0 1.221 1.221 1.221 -0.000 0.000 0.000 3/35328 910.0 1.208 1.208 1.208 -0.000 0.000 0.000 3/35328 920.0 1.195 1.195 1.195 -0.000 0.000 0.000 3/35328 930.0 1.182 1.182 1.182 -0.000 0.000 0.000 3/35328 940.0 1.169 1.169 1.169 -0.000 0.000 0.000 3/35328 950.0 1.157 1.157 1.157 -0.000 0.000 0.000 3/35328 960.0 1.145 1.145 1.145 -0.000 0.000 0.000 3/35328 970.0 1.133 1.133 1.133 -0.000 0.000 0.000 3/35328 980.0 1.122 1.122 1.122 -0.000 0.000 0.000 3/35328 990.0 1.110 1.110 1.110 -0.000 0.000 0.000 3/35328 1000.0 1.099 1.099 1.099 -0.000 0.000 0.000 3/35328 Thermal conductivity related properties were written into "kappa-m888.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:23:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|