----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:59:03]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.413143980000000 4.413143980000000 b 4.413143980000000 0.000000000000000 4.413143980000000 c 4.413143980000000 4.413143980000000 0.000000000000000 Atomic positions (fractional): *1 F 0.80597273307147 0.19402726692853 0.19402726692853 18.998 2 F 0.80597273307147 0.19402726692853 0.80597273307147 18.998 3 F 0.19402726692853 0.80597273307147 0.19402726692853 18.998 4 F 0.19402726692853 0.80597273307147 0.80597273307147 18.998 5 F 0.80597273307147 0.80597273307147 0.19402726692853 18.998 6 F 0.19402726692853 0.19402726692853 0.80597273307147 18.998 *7 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 *8 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 9 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.826287960000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.826287960000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.826287960000000 Atomic positions (fractional): *1 F 0.19402726692853 0.00000000000000 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.30597273307147 0.00000000000000 18.998 > 2 3 F 0.50000000000000 0.69402726692853 0.00000000000000 18.998 > 3 4 F 0.80597273307147 0.00000000000000 0.00000000000000 18.998 > 4 5 F 0.00000000000000 0.00000000000000 0.80597273307147 18.998 > 5 6 F 0.50000000000000 0.00000000000000 0.69402726692853 18.998 > 6 7 F 0.19402726692853 0.50000000000000 0.50000000000000 18.998 > 1 8 F 0.50000000000000 0.80597273307147 0.50000000000000 18.998 > 2 9 F 0.50000000000000 0.19402726692853 0.50000000000000 18.998 > 3 10 F 0.80597273307147 0.50000000000000 0.50000000000000 18.998 > 4 11 F 0.00000000000000 0.50000000000000 0.30597273307147 18.998 > 5 12 F 0.50000000000000 0.50000000000000 0.19402726692853 18.998 > 6 13 F 0.69402726692853 0.00000000000000 0.50000000000000 18.998 > 1 14 F 0.00000000000000 0.30597273307147 0.50000000000000 18.998 > 2 15 F 0.00000000000000 0.69402726692853 0.50000000000000 18.998 > 3 16 F 0.30597273307147 0.00000000000000 0.50000000000000 18.998 > 4 17 F 0.50000000000000 0.00000000000000 0.30597273307147 18.998 > 5 18 F 0.00000000000000 0.00000000000000 0.19402726692853 18.998 > 6 19 F 0.69402726692853 0.50000000000000 0.00000000000000 18.998 > 1 20 F 0.00000000000000 0.80597273307147 0.00000000000000 18.998 > 2 21 F 0.00000000000000 0.19402726692853 0.00000000000000 18.998 > 3 22 F 0.30597273307147 0.50000000000000 0.00000000000000 18.998 > 4 23 F 0.50000000000000 0.50000000000000 0.80597273307147 18.998 > 5 24 F 0.00000000000000 0.50000000000000 0.69402726692853 18.998 > 6 *25 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 > 7 26 Si 0.00000000000000 0.50000000000000 0.50000000000000 28.085 > 7 27 Si 0.50000000000000 0.00000000000000 0.50000000000000 28.085 > 7 28 Si 0.50000000000000 0.50000000000000 0.00000000000000 28.085 > 7 *29 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 8 30 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 9 31 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 8 32 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 9 33 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 8 34 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 9 35 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 8 36 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 9 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.826287960000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.826287960000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.826287960000000 Atomic positions (fractional): *1 F 0.19402726692853 0.00000000000000 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.30597273307147 0.00000000000000 18.998 > 2 3 F 0.50000000000000 0.69402726692853 0.00000000000000 18.998 > 3 4 F 0.80597273307147 0.00000000000000 0.00000000000000 18.998 > 4 5 F 0.00000000000000 0.00000000000000 0.80597273307147 18.998 > 5 6 F 0.50000000000000 0.00000000000000 0.69402726692853 18.998 > 6 7 F 0.19402726692853 0.50000000000000 0.50000000000000 18.998 > 1 8 F 0.50000000000000 0.80597273307147 0.50000000000000 18.998 > 2 9 F 0.50000000000000 0.19402726692853 0.50000000000000 18.998 > 3 10 F 0.80597273307147 0.50000000000000 0.50000000000000 18.998 > 4 11 F 0.00000000000000 0.50000000000000 0.30597273307147 18.998 > 5 12 F 0.50000000000000 0.50000000000000 0.19402726692853 18.998 > 6 13 F 0.69402726692853 0.00000000000000 0.50000000000000 18.998 > 1 14 F 0.00000000000000 0.30597273307147 0.50000000000000 18.998 > 2 15 F 0.00000000000000 0.69402726692853 0.50000000000000 18.998 > 3 16 F 0.30597273307147 0.00000000000000 0.50000000000000 18.998 > 4 17 F 0.50000000000000 0.00000000000000 0.30597273307147 18.998 > 5 18 F 0.00000000000000 0.00000000000000 0.19402726692853 18.998 > 6 19 F 0.69402726692853 0.50000000000000 0.00000000000000 18.998 > 1 20 F 0.00000000000000 0.80597273307147 0.00000000000000 18.998 > 2 21 F 0.00000000000000 0.19402726692853 0.00000000000000 18.998 > 3 22 F 0.30597273307147 0.50000000000000 0.00000000000000 18.998 > 4 23 F 0.50000000000000 0.50000000000000 0.80597273307147 18.998 > 5 24 F 0.00000000000000 0.50000000000000 0.69402726692853 18.998 > 6 *25 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 > 7 26 Si 0.00000000000000 0.50000000000000 0.50000000000000 28.085 > 7 27 Si 0.50000000000000 0.00000000000000 0.50000000000000 28.085 > 7 28 Si 0.50000000000000 0.50000000000000 0.00000000000000 28.085 > 7 *29 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 8 30 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 9 31 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 8 32 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 9 33 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 8 34 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 9 35 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 8 36 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 9 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.0578637 0.0000000 0.0000000 0.0000000 2.0578637 0.0000000 0.0000000 0.0000000 2.0578637 -------------------------- Born effective charges -------------------------- 1 F -1.1575131 0.0000000 0.0000000 0.0000000 -0.8780349 0.0000000 0.0000000 0.0000000 -0.8780349 2 F -0.8780349 0.0000000 0.0000000 0.0000000 -1.1575131 0.0000000 0.0000000 0.0000000 -0.8780349 3 F -0.8780349 0.0000000 0.0000000 0.0000000 -1.1575131 0.0000000 0.0000000 0.0000000 -0.8780349 4 F -1.1575131 0.0000000 0.0000000 0.0000000 -0.8780349 0.0000000 0.0000000 0.0000000 -0.8780349 5 F -0.8780349 0.0000000 0.0000000 0.0000000 -0.8780349 0.0000000 0.0000000 0.0000000 -1.1575131 6 F -0.8780349 0.0000000 0.0000000 0.0000000 -0.8780349 0.0000000 0.0000000 0.0000000 -1.1575131 7 Si 3.1638035 0.0000000 0.0000000 0.0000000 3.1638035 0.0000000 0.0000000 0.0000000 3.1638035 8 Cs 1.3316811 0.0000000 0.0000000 0.0000000 1.3316811 0.0000000 0.0000000 0.0000000 1.3316811 9 Cs 1.3316811 0.0000000 0.0000000 0.0000000 1.3316811 0.0000000 0.0000000 0.0000000 1.3316811 ---------------------------------------------------------------------------- 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: 108/108 Permutation basis: 1998/1998 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 55 Number of blocks in projector: 55 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: 42 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 13 Use standard eigh solver. Tree of FC basis block matrices: - (55, 51), data: False |-- (13, 13), data: True |-- (42, 38), data: True ----- Solver_atoms: 1 -- 36 / 36 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 80 / 80 - Time: 0.010 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.011 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 108/108 Permutation basis: 1998/1998 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 55 Number of blocks in projector: 55 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: 42 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 13 Use standard eigh solver. Tree of FC basis block matrices: - (55, 51), data: False |-- (13, 13), data: True |-- (42, 38), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 19:59:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:59:05]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.413143980000000 4.413143980000000 b 4.413143980000000 0.000000000000000 4.413143980000000 c 4.413143980000000 4.413143980000000 0.000000000000000 Atomic positions (fractional): 1 F 0.80597273307147 0.19402726692853 0.19402726692853 18.998 2 F 0.80597273307147 0.19402726692853 0.80597273307147 18.998 3 F 0.19402726692853 0.80597273307147 0.19402726692853 18.998 4 F 0.19402726692853 0.80597273307147 0.80597273307147 18.998 5 F 0.80597273307147 0.80597273307147 0.19402726692853 18.998 6 F 0.19402726692853 0.19402726692853 0.80597273307147 18.998 7 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 8 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 9 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.826287960000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.826287960000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.826287960000000 Atomic positions (fractional): 1 F 0.19402726692853 0.00000000000000 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.30597273307147 0.00000000000000 18.998 > 2 3 F 0.50000000000000 0.69402726692853 0.00000000000000 18.998 > 3 4 F 0.80597273307147 0.00000000000000 0.00000000000000 18.998 > 4 5 F 0.00000000000000 0.00000000000000 0.80597273307147 18.998 > 5 6 F 0.50000000000000 0.00000000000000 0.69402726692853 18.998 > 6 7 F 0.19402726692853 0.50000000000000 0.50000000000000 18.998 > 1 8 F 0.50000000000000 0.80597273307147 0.50000000000000 18.998 > 2 9 F 0.50000000000000 0.19402726692853 0.50000000000000 18.998 > 3 10 F 0.80597273307147 0.50000000000000 0.50000000000000 18.998 > 4 11 F 0.00000000000000 0.50000000000000 0.30597273307147 18.998 > 5 12 F 0.50000000000000 0.50000000000000 0.19402726692853 18.998 > 6 13 F 0.69402726692853 0.00000000000000 0.50000000000000 18.998 > 1 14 F 0.00000000000000 0.30597273307147 0.50000000000000 18.998 > 2 15 F 0.00000000000000 0.69402726692853 0.50000000000000 18.998 > 3 16 F 0.30597273307147 0.00000000000000 0.50000000000000 18.998 > 4 17 F 0.50000000000000 0.00000000000000 0.30597273307147 18.998 > 5 18 F 0.00000000000000 0.00000000000000 0.19402726692853 18.998 > 6 19 F 0.69402726692853 0.50000000000000 0.00000000000000 18.998 > 1 20 F 0.00000000000000 0.80597273307147 0.00000000000000 18.998 > 2 21 F 0.00000000000000 0.19402726692853 0.00000000000000 18.998 > 3 22 F 0.30597273307147 0.50000000000000 0.00000000000000 18.998 > 4 23 F 0.50000000000000 0.50000000000000 0.80597273307147 18.998 > 5 24 F 0.00000000000000 0.50000000000000 0.69402726692853 18.998 > 6 25 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 > 25 26 Si 0.00000000000000 0.50000000000000 0.50000000000000 28.085 > 25 27 Si 0.50000000000000 0.00000000000000 0.50000000000000 28.085 > 25 28 Si 0.50000000000000 0.50000000000000 0.00000000000000 28.085 > 25 29 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 29 30 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 30 31 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 29 32 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 30 33 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 29 34 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 30 35 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 29 36 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 30 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.0578637 0.0000000 0.0000000 0.0000000 2.0578637 0.0000000 0.0000000 0.0000000 2.0578637 -------------------------- Born effective charges -------------------------- 1 F -1.1575131 0.0000000 0.0000000 0.0000000 -0.8780349 0.0000000 0.0000000 0.0000000 -0.8780349 2 F -0.8780349 0.0000000 0.0000000 0.0000000 -1.1575131 0.0000000 0.0000000 0.0000000 -0.8780349 3 F -0.8780349 0.0000000 0.0000000 0.0000000 -1.1575131 0.0000000 0.0000000 0.0000000 -0.8780349 4 F -1.1575131 0.0000000 0.0000000 0.0000000 -0.8780349 0.0000000 0.0000000 0.0000000 -0.8780349 5 F -0.8780349 0.0000000 0.0000000 0.0000000 -0.8780349 0.0000000 0.0000000 0.0000000 -1.1575131 6 F -0.8780349 0.0000000 0.0000000 0.0000000 -0.8780349 0.0000000 0.0000000 0.0000000 -1.1575131 7 Si 3.1638035 0.0000000 0.0000000 0.0000000 3.1638035 0.0000000 0.0000000 0.0000000 3.1638035 8 Cs 1.3316811 0.0000000 0.0000000 0.0000000 1.3316811 0.0000000 0.0000000 0.0000000 1.3316811 9 Cs 1.3316811 0.0000000 0.0000000 0.0000000 1.3316811 0.0000000 0.0000000 0.0000000 1.3316811 ---------------------------------------------------------------------------- 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): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 29, 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: 0.00000326 (yxz) 0.00000326 (yxz) 0.00000326 (yzx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:59:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:59:07]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.413143980000000 4.413143980000000 b 4.413143980000000 0.000000000000000 4.413143980000000 c 4.413143980000000 4.413143980000000 0.000000000000000 Atomic positions (fractional): 1 F 0.80597273307147 0.19402726692853 0.19402726692853 18.998 2 F 0.80597273307147 0.19402726692853 0.80597273307147 18.998 3 F 0.19402726692853 0.80597273307147 0.19402726692853 18.998 4 F 0.19402726692853 0.80597273307147 0.80597273307147 18.998 5 F 0.80597273307147 0.80597273307147 0.19402726692853 18.998 6 F 0.19402726692853 0.19402726692853 0.80597273307147 18.998 7 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 8 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 9 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.826287960000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.826287960000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.826287960000000 Atomic positions (fractional): 1 F 0.19402726692853 0.00000000000000 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.30597273307147 0.00000000000000 18.998 > 2 3 F 0.50000000000000 0.69402726692853 0.00000000000000 18.998 > 3 4 F 0.80597273307147 0.00000000000000 0.00000000000000 18.998 > 4 5 F 0.00000000000000 0.00000000000000 0.80597273307147 18.998 > 5 6 F 0.50000000000000 0.00000000000000 0.69402726692853 18.998 > 6 7 F 0.19402726692853 0.50000000000000 0.50000000000000 18.998 > 1 8 F 0.50000000000000 0.80597273307147 0.50000000000000 18.998 > 2 9 F 0.50000000000000 0.19402726692853 0.50000000000000 18.998 > 3 10 F 0.80597273307147 0.50000000000000 0.50000000000000 18.998 > 4 11 F 0.00000000000000 0.50000000000000 0.30597273307147 18.998 > 5 12 F 0.50000000000000 0.50000000000000 0.19402726692853 18.998 > 6 13 F 0.69402726692853 0.00000000000000 0.50000000000000 18.998 > 1 14 F 0.00000000000000 0.30597273307147 0.50000000000000 18.998 > 2 15 F 0.00000000000000 0.69402726692853 0.50000000000000 18.998 > 3 16 F 0.30597273307147 0.00000000000000 0.50000000000000 18.998 > 4 17 F 0.50000000000000 0.00000000000000 0.30597273307147 18.998 > 5 18 F 0.00000000000000 0.00000000000000 0.19402726692853 18.998 > 6 19 F 0.69402726692853 0.50000000000000 0.00000000000000 18.998 > 1 20 F 0.00000000000000 0.80597273307147 0.00000000000000 18.998 > 2 21 F 0.00000000000000 0.19402726692853 0.00000000000000 18.998 > 3 22 F 0.30597273307147 0.50000000000000 0.00000000000000 18.998 > 4 23 F 0.50000000000000 0.50000000000000 0.80597273307147 18.998 > 5 24 F 0.00000000000000 0.50000000000000 0.69402726692853 18.998 > 6 25 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 > 25 26 Si 0.00000000000000 0.50000000000000 0.50000000000000 28.085 > 25 27 Si 0.50000000000000 0.00000000000000 0.50000000000000 28.085 > 25 28 Si 0.50000000000000 0.50000000000000 0.00000000000000 28.085 > 25 29 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 29 30 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 30 31 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 29 32 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 30 33 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 29 34 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 30 35 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 29 36 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 30 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.0578637 0.0000000 0.0000000 0.0000000 2.0578637 0.0000000 0.0000000 0.0000000 2.0578637 -------------------------- Born effective charges -------------------------- 1 F -1.1575131 0.0000000 0.0000000 0.0000000 -0.8780349 0.0000000 0.0000000 0.0000000 -0.8780349 2 F -0.8780349 0.0000000 0.0000000 0.0000000 -1.1575131 0.0000000 0.0000000 0.0000000 -0.8780349 3 F -0.8780349 0.0000000 0.0000000 0.0000000 -1.1575131 0.0000000 0.0000000 0.0000000 -0.8780349 4 F -1.1575131 0.0000000 0.0000000 0.0000000 -0.8780349 0.0000000 0.0000000 0.0000000 -0.8780349 5 F -0.8780349 0.0000000 0.0000000 0.0000000 -0.8780349 0.0000000 0.0000000 0.0000000 -1.1575131 6 F -0.8780349 0.0000000 0.0000000 0.0000000 -0.8780349 0.0000000 0.0000000 0.0000000 -1.1575131 7 Si 3.1638035 0.0000000 0.0000000 0.0000000 3.1638035 0.0000000 0.0000000 0.0000000 3.1638035 8 Cs 1.3316811 0.0000000 0.0000000 0.0000000 1.3316811 0.0000000 0.0000000 0.0000000 1.3316811 9 Cs 1.3316811 0.0000000 0.0000000 0.0000000 1.3316811 0.0000000 0.0000000 0.0000000 1.3316811 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000326 (yxz) 0.00000326 (yxz) 0.00000326 (yzx) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 10 10 10 ] 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: 0.75, Number of G-points: 307, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/47) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 0.00e+00 0.00e+00 Number of triplets: 47 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.892 ( 0.000 0.000 0.000) 0.000 1.892 ( 0.000 0.000 0.000) 0.000 1.892 ( 0.000 0.000 0.000) 0.000 2.367 ( 0.000 0.000 0.000) 0.000 2.367 ( 0.000 0.000 0.000) 0.000 2.367 ( 0.000 0.000 0.000) 0.000 2.645 ( 0.000 0.000 0.000) 0.000 2.645 ( 0.000 0.000 0.000) 0.000 2.645 ( 0.000 0.000 0.000) 0.000 7.436 ( 0.000 0.000 0.000) 0.000 7.436 ( 0.000 0.000 0.000) 0.000 7.436 ( 0.000 0.000 0.000) 0.000 11.177 ( 0.000 0.000 0.000) 0.000 11.177 ( 0.000 0.000 0.000) 0.000 11.177 ( 0.000 0.000 0.000) 0.000 13.344 ( 0.000 0.000 0.000) 0.000 13.344 ( 0.000 0.000 0.000) 0.000 13.344 ( 0.000 0.000 0.000) 0.000 13.854 ( 0.000 0.000 0.000) 0.000 13.854 ( 0.000 0.000 0.000) 0.000 18.488 ( 0.000 0.000 0.000) 0.000 21.272 ( 0.000 0.000 0.000) 0.000 21.272 ( 0.000 0.000 0.000) 0.000 21.272 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/47) ======================= q-point: ( 0.10 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 0.00e+00 0.00e+00 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.301 ( -8.700 8.700 8.700) 15.068 0.301 ( -8.700 8.700 8.700) 15.068 0.470 ( -13.916 13.916 13.916) 24.103 1.882 ( 0.600 -0.600 -0.600) 1.040 1.882 ( 0.600 -0.600 -0.600) 1.040 1.895 ( -0.176 0.176 0.176) 0.304 2.377 ( -0.581 0.581 0.581) 1.006 2.386 ( -1.093 1.093 1.093) 1.894 2.386 ( -1.093 1.093 1.093) 1.894 2.660 ( -0.855 0.855 0.855) 1.481 2.660 ( -0.855 0.855 0.855) 1.481 3.858 ( 3.531 -3.531 -3.531) 6.115 7.439 ( -0.216 0.216 0.216) 0.373 7.439 ( -0.216 0.216 0.216) 0.373 7.440 ( -0.256 0.256 0.256) 0.444 11.177 ( -0.041 0.041 0.041) 0.070 11.177 ( -0.041 0.041 0.041) 0.070 11.209 ( -1.852 1.852 1.852) 3.208 13.339 ( 0.247 -0.247 -0.247) 0.429 13.339 ( 0.247 -0.247 -0.247) 0.429 13.687 ( 0.182 -0.182 -0.182) 0.315 13.860 ( -0.338 0.338 0.338) 0.586 13.860 ( -0.338 0.338 0.338) 0.586 18.487 ( 0.064 -0.064 -0.064) 0.110 21.267 ( 0.318 -0.318 -0.318) 0.550 21.267 ( 0.318 -0.318 -0.318) 0.550 22.794 ( 1.260 -1.260 -1.260) 2.183 ======================= Grid point 2 (3/47) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 0.00e+00 0.00e+00 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.585 ( -7.931 7.931 7.931) 13.737 0.585 ( -7.931 7.931 7.931) 13.737 0.947 ( -14.090 14.090 14.090) 24.405 1.851 ( 1.196 -1.196 -1.196) 2.071 1.851 ( 1.196 -1.196 -1.196) 2.071 1.903 ( -0.270 0.270 0.270) 0.468 2.404 ( -0.930 0.930 0.930) 1.610 2.436 ( -1.696 1.696 1.696) 2.938 2.436 ( -1.696 1.696 1.696) 2.938 2.699 ( -1.403 1.403 1.403) 2.429 2.699 ( -1.403 1.403 1.403) 2.429 3.683 ( 6.676 -6.676 -6.676) 11.564 7.449 ( -0.342 0.342 0.342) 0.592 7.449 ( -0.342 0.342 0.342) 0.592 7.452 ( -0.414 0.414 0.414) 0.717 11.179 ( -0.046 0.046 0.046) 0.079 11.179 ( -0.046 0.046 0.046) 0.079 11.295 ( -3.035 3.035 3.035) 5.257 13.330 ( 0.257 -0.257 -0.257) 0.446 13.330 ( 0.257 -0.257 -0.257) 0.446 13.679 ( 0.332 -0.332 -0.332) 0.576 13.874 ( -0.443 0.443 0.443) 0.767 13.874 ( -0.443 0.443 0.443) 0.767 18.484 ( 0.105 -0.105 -0.105) 0.182 21.252 ( 0.527 -0.527 -0.527) 0.912 21.252 ( 0.527 -0.527 -0.527) 0.912 22.736 ( 2.055 -2.055 -2.055) 3.559 ======================= Grid point 3 (4/47) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 0.00e+00 0.00e+00 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.833 ( -6.496 6.496 6.496) 11.252 0.833 ( -6.496 6.496 6.496) 11.252 1.422 ( -13.706 13.706 13.706) 23.739 1.802 ( 1.625 -1.625 -1.625) 2.815 1.802 ( 1.625 -1.625 -1.625) 2.815 1.913 ( -0.314 0.314 0.314) 0.545 2.436 ( -0.917 0.917 0.917) 1.589 2.493 ( -1.594 1.594 1.594) 2.761 2.493 ( -1.594 1.594 1.594) 2.761 2.749 ( -1.430 1.430 1.430) 2.476 2.749 ( -1.430 1.430 1.430) 2.476 3.413 ( 8.970 -8.970 -8.970) 15.536 7.461 ( -0.333 0.333 0.333) 0.577 7.461 ( -0.333 0.333 0.333) 0.577 7.467 ( -0.413 0.413 0.413) 0.715 11.180 ( -0.023 0.023 0.023) 0.040 11.180 ( -0.023 0.023 0.023) 0.040 11.402 ( -3.093 3.093 3.093) 5.358 13.324 ( 0.099 -0.099 -0.099) 0.172 13.324 ( 0.099 -0.099 -0.099) 0.172 13.666 ( 0.389 -0.389 -0.389) 0.673 13.888 ( -0.330 0.330 0.330) 0.572 13.888 ( -0.330 0.330 0.330) 0.572 18.480 ( 0.108 -0.108 -0.108) 0.187 21.233 ( 0.542 -0.542 -0.542) 0.939 21.233 ( 0.542 -0.542 -0.542) 0.939 22.664 ( 2.075 -2.075 -2.075) 3.593 ======================= Grid point 4 (5/47) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 0.00e+00 0.00e+00 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.015 ( -3.992 3.992 3.992) 6.914 1.015 ( -3.992 3.992 3.992) 6.914 1.748 ( 1.422 -1.422 -1.422) 2.463 1.748 ( 1.422 -1.422 -1.422) 2.463 1.841 ( -8.608 8.608 8.608) 14.909 1.939 ( -2.926 2.926 2.926) 5.067 2.462 ( -0.561 0.561 0.561) 0.971 2.537 ( -0.934 0.934 0.934) 1.617 2.537 ( -0.934 0.934 0.934) 1.617 2.790 ( -0.896 0.896 0.896) 1.552 2.790 ( -0.896 0.896 0.896) 1.552 3.097 ( 9.018 -9.018 -9.018) 15.619 7.471 ( -0.201 0.201 0.201) 0.349 7.471 ( -0.201 0.201 0.201) 0.349 7.478 ( -0.255 0.255 0.255) 0.441 11.180 ( -0.004 0.004 0.004) 0.006 11.180 ( -0.004 0.004 0.004) 0.006 11.491 ( -1.947 1.947 1.947) 3.372 13.323 ( -0.012 0.012 0.012) 0.021 13.323 ( -0.012 0.012 0.012) 0.021 13.654 ( 0.273 -0.273 -0.273) 0.473 13.896 ( -0.153 0.153 0.153) 0.265 13.896 ( -0.153 0.153 0.153) 0.265 18.477 ( 0.068 -0.068 -0.068) 0.118 21.217 ( 0.343 -0.343 -0.343) 0.594 21.217 ( 0.343 -0.343 -0.343) 0.594 22.604 ( 1.292 -1.292 -1.292) 2.238 ======================= Grid point 5 (6/47) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 0.00e+00 0.00e+00 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.087 ( -0.000 0.000 0.000) 0.000 1.087 ( -0.000 0.000 0.000) 0.000 1.720 ( -0.000 0.000 0.000) 0.000 1.720 ( -0.000 0.000 0.000) 0.000 1.907 ( -0.000 0.000 0.000) 0.000 2.109 ( -0.000 0.000 0.000) 0.000 2.472 ( -0.000 0.000 0.000) 0.000 2.554 ( -0.000 0.000 0.000) 0.000 2.554 ( -0.000 0.000 0.000) 0.000 2.806 ( -0.000 0.000 0.000) 0.000 2.806 ( -0.000 0.000 0.000) 0.000 2.903 ( -0.000 0.000 0.000) 0.000 7.474 ( -0.000 0.000 0.000) 0.000 7.474 ( -0.000 0.000 0.000) 0.000 7.483 ( -0.000 0.000 0.000) 0.000 11.180 ( -0.000 0.000 0.000) 0.000 11.180 ( -0.000 0.000 0.000) 0.000 11.526 ( -0.000 0.000 0.000) 0.000 13.323 ( -0.000 0.000 0.000) 0.000 13.323 ( -0.000 0.000 0.000) 0.000 13.649 ( -0.000 0.000 0.000) 0.000 13.899 ( -0.000 0.000 0.000) 0.000 13.899 ( -0.000 0.000 0.000) 0.000 18.476 ( -0.000 0.000 0.000) 0.000 21.211 ( -0.000 0.000 0.000) 0.000 21.211 ( -0.000 0.000 0.000) 0.000 22.582 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 12 (7/47) ======================= q-point: ( 0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 0.00e+00 0.00e+00 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.270 ( 0.000 -0.000 12.316) 12.316 0.270 ( 0.000 -0.000 12.316) 12.316 0.626 ( 0.000 -0.000 27.183) 27.183 1.857 ( -0.000 0.000 -3.054) 3.054 1.888 ( -0.000 0.000 -0.462) 0.462 1.888 ( -0.000 0.000 -0.462) 0.462 2.378 ( 0.000 -0.000 0.949) 0.949 2.394 ( 0.000 -0.000 2.251) 2.251 2.394 ( 0.000 -0.000 2.251) 2.251 2.644 ( -0.000 0.000 -0.040) 0.040 2.644 ( -0.000 0.000 -0.040) 0.040 3.874 ( -0.000 0.000 -3.924) 3.924 7.439 ( 0.000 -0.000 0.319) 0.319 7.439 ( 0.000 -0.000 0.319) 0.319 7.445 ( 0.000 -0.000 0.808) 0.808 11.178 ( 0.000 -0.000 0.104) 0.104 11.178 ( 0.000 -0.000 0.104) 0.104 11.202 ( 0.000 -0.000 2.167) 2.167 13.345 ( 0.000 -0.000 0.138) 0.138 13.345 ( 0.000 -0.000 0.138) 0.138 13.692 ( 0.000 -0.000 0.173) 0.173 13.849 ( -0.000 0.000 -0.397) 0.397 13.894 ( 0.000 -0.000 3.379) 3.379 18.486 ( -0.000 0.000 -0.116) 0.116 21.270 ( -0.000 0.000 -0.139) 0.139 21.270 ( -0.000 0.000 -0.139) 0.139 22.761 ( -0.000 0.000 -4.770) 4.770 ======================= Grid point 13 (8/47) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.485 ( -5.806 5.806 10.419) 13.266 0.537 ( -8.636 8.636 10.836) 16.327 0.968 ( -3.886 3.886 24.512) 25.121 1.814 ( 0.006 -0.006 -4.402) 4.402 1.871 ( 0.789 -0.789 -0.965) 1.475 1.898 ( -1.095 1.095 -0.381) 1.595 2.398 ( -0.598 0.598 1.163) 1.439 2.432 ( -0.760 0.760 2.780) 2.980 2.432 ( -0.762 0.762 2.787) 2.988 2.660 ( -1.347 1.347 0.085) 1.907 2.673 ( -2.193 2.193 -0.248) 3.111 3.754 ( 5.255 -5.255 -5.872) 9.471 7.446 ( -0.213 0.213 0.476) 0.563 7.447 ( -0.243 0.243 0.463) 0.576 7.457 ( -0.069 0.069 1.051) 1.055 11.179 ( -0.014 0.014 0.054) 0.057 11.189 ( -0.173 0.173 0.551) 0.603 11.251 ( -2.243 2.243 2.289) 3.912 13.339 ( 0.613 -0.613 0.465) 0.984 13.343 ( 0.335 -0.335 0.288) 0.554 13.687 ( 0.564 -0.564 0.161) 0.814 13.851 ( -0.585 0.585 -0.566) 1.002 13.924 ( 1.159 -1.159 4.449) 4.742 18.484 ( 0.059 -0.059 -0.141) 0.164 21.264 ( 0.438 -0.438 -0.171) 0.643 21.264 ( 0.445 -0.445 0.285) 0.691 22.699 ( -0.138 0.138 -6.824) 6.827 ======================= Grid point 14 (9/47) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.734 ( -6.330 6.330 8.518) 12.357 0.840 ( -6.358 6.358 11.302) 14.442 1.351 ( -7.761 7.761 19.526) 22.400 1.758 ( -0.099 0.099 -5.357) 5.359 1.831 ( 1.439 -1.439 -1.563) 2.567 1.922 ( -0.776 0.776 0.686) 1.294 2.427 ( -0.853 0.853 0.827) 1.462 2.483 ( -1.003 1.003 2.377) 2.768 2.484 ( -0.988 0.988 2.367) 2.749 2.705 ( -2.160 2.160 0.665) 3.126 2.723 ( -2.480 2.480 -0.700) 3.576 3.519 ( 8.400 -8.400 -7.660) 14.136 7.458 ( -0.271 0.271 0.570) 0.687 7.459 ( -0.330 0.330 0.523) 0.701 7.470 ( -0.043 0.043 1.032) 1.034 11.180 ( -0.022 0.022 -0.045) 0.055 11.195 ( 0.418 -0.418 1.079) 1.231 11.343 ( -3.683 3.683 1.437) 5.403 13.335 ( 0.546 -0.546 1.171) 1.403 13.339 ( 0.438 -0.438 0.451) 0.767 13.672 ( 0.687 -0.687 -0.255) 1.005 13.861 ( -0.886 0.886 -0.644) 1.409 13.943 ( 1.678 -1.678 4.558) 5.139 18.481 ( 0.089 -0.089 -0.131) 0.182 21.248 ( 0.713 -0.713 -0.164) 1.022 21.260 ( 0.862 -0.862 1.690) 2.084 22.616 ( -0.312 0.312 -8.308) 8.320 ======================= Grid point 15 (10/47) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( -4.910 4.910 6.934) 9.813 1.063 ( -2.133 2.133 10.563) 10.985 1.669 ( -2.500 2.500 -2.780) 4.497 1.773 ( 1.683 -1.683 -2.091) 3.168 1.779 ( -7.710 7.710 11.159) 15.602 1.947 ( -0.110 0.110 1.942) 1.948 2.452 ( -0.862 0.862 0.175) 1.232 2.524 ( -0.758 0.758 1.071) 1.515 2.525 ( -0.771 0.771 1.234) 1.647 2.763 ( -2.198 2.198 -1.723) 3.554 2.764 ( -1.849 1.849 1.395) 2.964 3.217 ( 9.867 -9.867 -7.785) 15.978 7.470 ( -0.171 0.171 0.572) 0.621 7.472 ( -0.209 0.209 0.487) 0.570 7.481 ( 0.038 -0.038 0.748) 0.750 11.179 ( -0.040 0.040 -0.113) 0.126 11.197 ( 0.602 -0.602 1.240) 1.504 11.435 ( -3.447 3.447 -0.116) 4.876 13.334 ( 0.419 -0.419 0.387) 0.708 13.341 ( 0.582 -0.582 2.141) 2.294 13.653 ( 0.404 -0.404 -0.802) 0.984 13.875 ( -0.898 0.898 -0.478) 1.357 13.950 ( 2.039 -2.039 4.075) 4.992 18.478 ( 0.077 -0.077 -0.086) 0.139 21.230 ( 0.706 -0.706 -0.111) 1.005 21.264 ( 1.553 -1.553 3.723) 4.323 22.535 ( -1.503 1.503 -9.068) 9.314 ======================= Grid point 16 (11/47) ======================= q-point: ( 0.50 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.097 ( -1.490 1.490 5.012) 5.437 1.158 ( 2.531 -2.531 6.292) 7.238 1.649 ( -2.337 2.337 -4.843) 5.864 1.718 ( 0.748 -0.748 -2.104) 2.355 1.960 ( 1.169 -1.169 3.665) 4.020 2.075 ( -4.762 4.762 4.655) 8.187 2.468 ( -0.517 0.517 -0.276) 0.781 2.538 ( -0.126 0.126 -1.009) 1.025 2.540 ( -0.356 0.356 -0.425) 0.658 2.796 ( -2.918 2.918 -0.405) 4.147 2.811 ( -0.594 0.594 1.630) 1.834 2.945 ( 6.827 -6.827 -3.788) 10.371 7.478 ( 0.046 -0.046 0.490) 0.494 7.478 ( 0.095 -0.095 0.365) 0.389 7.485 ( 0.109 -0.109 0.318) 0.353 11.179 ( -0.058 0.058 -0.116) 0.142 11.197 ( 0.652 -0.652 1.378) 1.659 11.486 ( -2.050 2.050 -2.221) 3.652 13.328 ( 0.363 -0.363 0.054) 0.516 13.353 ( 0.956 -0.956 2.887) 3.188 13.639 ( -0.209 0.209 -1.103) 1.142 13.890 ( -0.675 0.675 -0.089) 0.959 13.943 ( 2.144 -2.144 3.237) 4.435 18.476 ( 0.025 -0.025 -0.021) 0.041 21.216 ( 0.406 -0.406 -0.021) 0.575 21.273 ( 2.283 -2.283 5.448) 6.333 22.488 ( -3.415 3.415 -8.695) 9.946 ======================= Grid point 17 (12/47) ======================= q-point: (-0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.092 ( 6.190 -6.190 0.356) 8.761 1.115 ( 3.655 -3.655 2.224) 5.627 1.678 ( -3.300 3.300 -2.333) 5.217 1.707 ( -1.504 1.504 -1.048) 2.371 1.961 ( 3.417 -3.417 2.787) 5.578 2.002 ( 6.995 -6.995 -7.026) 12.134 2.468 ( 0.199 -0.199 -0.298) 0.410 2.525 ( -0.564 0.564 -2.312) 2.446 2.531 ( 0.154 -0.154 -1.601) 1.616 2.806 ( 2.998 -2.998 -0.588) 4.281 2.824 ( 0.904 -0.904 1.310) 1.830 2.986 ( -8.993 8.993 6.226) 14.160 7.475 ( 0.358 -0.358 0.081) 0.513 7.478 ( 0.308 -0.308 0.343) 0.554 7.483 ( 0.252 -0.252 0.029) 0.358 11.179 ( -0.054 0.054 -0.087) 0.116 11.199 ( 0.704 -0.704 1.655) 1.932 11.474 ( -0.157 0.157 -4.152) 4.158 13.319 ( 0.217 -0.217 -0.285) 0.419 13.360 ( 1.350 -1.350 2.881) 3.456 13.639 ( -0.787 0.787 -0.867) 1.411 13.902 ( -0.252 0.252 0.278) 0.452 13.928 ( 1.948 -1.948 2.257) 3.561 18.476 ( -0.045 0.045 0.039) 0.075 21.212 ( -0.064 0.064 0.066) 0.112 21.282 ( 2.615 -2.615 5.843) 6.914 22.497 ( -5.137 5.137 -6.957) 10.059 ======================= Grid point 18 (13/47) ======================= q-point: (-0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.908 ( 8.180 -8.180 -3.394) 12.056 0.994 ( 7.642 -7.642 -0.060) 10.807 1.600 ( 12.216 -12.216 -8.755) 19.368 1.752 ( -2.595 2.595 -0.107) 3.671 1.760 ( -1.698 1.698 -1.556) 2.862 1.960 ( 1.963 -1.963 2.646) 3.835 2.452 ( 0.989 -0.989 -0.140) 1.405 2.500 ( 0.759 -0.759 -1.954) 2.230 2.503 ( 0.391 -0.391 -1.973) 2.049 2.734 ( 1.863 -1.863 -2.479) 3.618 2.802 ( 2.041 -2.041 0.731) 2.978 3.295 ( -10.184 10.184 7.301) 16.148 7.465 ( 0.448 -0.448 -0.188) 0.660 7.472 ( 0.519 -0.519 0.168) 0.753 7.475 ( 0.460 -0.460 -0.079) 0.655 11.179 ( -0.020 0.020 -0.065) 0.071 11.202 ( 0.847 -0.847 2.073) 2.394 11.405 ( 1.419 -1.419 -5.133) 5.512 13.313 ( -0.074 0.074 -0.368) 0.383 13.358 ( 1.286 -1.286 2.200) 2.855 13.653 ( -0.930 0.930 -0.329) 1.356 13.906 ( 0.285 -0.285 0.397) 0.566 13.908 ( 1.583 -1.583 1.338) 2.608 18.478 ( -0.103 0.103 0.067) 0.161 21.220 ( -0.509 0.509 0.103) 0.727 21.286 ( 2.264 -2.264 4.618) 5.619 22.559 ( -5.795 5.795 -4.335) 9.271 ======================= Grid point 19 (14/47) ======================= q-point: (-0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.658 ( 9.386 -9.386 -4.950) 14.166 0.786 ( 9.966 -9.966 -0.882) 14.122 1.187 ( 15.511 -15.511 -5.812) 22.693 1.807 ( -2.550 2.550 -0.825) 3.700 1.809 ( -2.326 2.326 0.089) 3.290 1.941 ( 1.730 -1.730 1.475) 2.857 2.423 ( 1.346 -1.346 -0.161) 1.911 2.456 ( 1.394 -1.394 -1.202) 2.309 2.463 ( 1.605 -1.605 -0.958) 2.464 2.672 ( 0.833 -0.833 -2.662) 2.911 2.754 ( 2.493 -2.493 0.230) 3.533 3.581 ( -8.648 8.648 4.564) 13.054 7.452 ( 0.420 -0.420 -0.225) 0.635 7.460 ( 0.592 -0.592 0.027) 0.838 7.462 ( 0.568 -0.568 -0.084) 0.807 11.179 ( 0.022 -0.022 -0.047) 0.056 11.207 ( 1.074 -1.074 2.443) 2.876 11.306 ( 2.082 -2.082 -4.647) 5.502 13.316 ( -0.417 0.417 -0.203) 0.624 13.354 ( 0.810 -0.810 1.256) 1.700 13.670 ( -0.709 0.709 0.020) 1.002 13.887 ( 1.176 -1.176 0.599) 1.767 13.898 ( 0.750 -0.750 0.254) 1.090 18.482 ( -0.127 0.127 0.051) 0.187 21.236 ( -0.754 0.754 0.074) 1.069 21.284 ( 1.404 -1.404 2.363) 3.086 22.651 ( -5.126 5.126 -1.788) 7.467 ======================= Grid point 20 (15/47) ======================= q-point: (-0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 0.00e+00 0.00e+00 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.399 ( 9.675 -9.675 0.000) 13.682 0.536 ( 11.305 -11.305 0.000) 15.988 0.786 ( 16.748 -16.748 0.000) 23.685 1.851 ( -1.796 1.796 0.000) 2.539 1.855 ( -1.621 1.621 0.000) 2.293 1.917 ( 1.147 -1.147 0.000) 1.622 2.393 ( 1.100 -1.100 0.000) 1.556 2.414 ( 1.669 -1.669 0.000) 2.361 2.415 ( 1.907 -1.907 0.000) 2.697 2.644 ( 0.108 -0.108 0.000) 0.153 2.701 ( 2.203 -2.203 0.000) 3.115 3.777 ( -6.131 6.131 0.000) 8.670 7.443 ( 0.303 -0.303 0.000) 0.429 7.447 ( 0.487 -0.487 0.000) 0.689 7.449 ( 0.508 -0.508 0.000) 0.719 11.178 ( 0.040 -0.040 0.000) 0.057 11.203 ( 1.082 -1.082 0.000) 1.530 11.225 ( 1.862 -1.862 0.000) 2.634 13.327 ( -0.589 0.589 0.000) 0.833 13.349 ( 0.324 -0.324 0.000) 0.458 13.683 ( -0.392 0.392 0.000) 0.555 13.869 ( 0.718 -0.718 0.000) 1.015 13.880 ( 0.909 -0.909 0.000) 1.286 18.485 ( -0.111 0.111 0.000) 0.158 21.253 ( -0.722 0.722 0.000) 1.021 21.276 ( 0.468 -0.468 0.000) 0.662 22.740 ( -3.469 3.469 0.000) 4.905 ======================= Grid point 23 (16/47) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 0.00e+00 0.00e+00 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.562 ( 0.000 -0.000 13.407) 13.407 0.562 ( 0.000 -0.000 13.407) 13.407 1.223 ( 0.000 -0.000 25.326) 25.326 1.759 ( -0.000 0.000 -5.362) 5.362 1.864 ( -0.000 0.000 -1.845) 1.845 1.864 ( -0.000 0.000 -1.845) 1.845 2.407 ( 0.000 -0.000 1.518) 1.518 2.460 ( 0.000 -0.000 3.350) 3.350 2.460 ( 0.000 -0.000 3.350) 3.350 2.644 ( 0.000 -0.000 0.024) 0.024 2.644 ( 0.000 -0.000 0.024) 0.024 3.741 ( -0.000 0.000 -7.771) 7.771 7.450 ( 0.000 -0.000 0.661) 0.661 7.450 ( 0.000 -0.000 0.661) 0.661 7.470 ( 0.000 -0.000 1.299) 1.299 11.179 ( -0.000 0.000 -0.058) 0.058 11.179 ( -0.000 0.000 -0.058) 0.058 11.269 ( 0.000 -0.000 3.540) 3.540 13.351 ( 0.000 -0.000 0.353) 0.353 13.351 ( 0.000 -0.000 0.353) 0.353 13.699 ( 0.000 -0.000 0.451) 0.451 13.837 ( -0.000 0.000 -0.643) 0.643 14.001 ( 0.000 -0.000 5.975) 5.975 18.483 ( -0.000 0.000 -0.146) 0.146 21.267 ( -0.000 0.000 -0.166) 0.166 21.267 ( -0.000 0.000 -0.166) 0.166 22.609 ( -0.000 0.000 -8.345) 8.345 ======================= Grid point 24 (17/47) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.750 ( -2.899 2.899 12.649) 13.297 0.806 ( -6.936 6.936 12.661) 16.016 1.508 ( -0.857 0.857 22.507) 22.539 1.693 ( 0.064 -0.064 -5.952) 5.953 1.830 ( 0.641 -0.641 -2.868) 3.008 1.872 ( -2.601 2.601 -1.902) 4.141 2.424 ( -0.094 0.094 1.067) 1.075 2.501 ( -0.262 0.262 3.089) 3.111 2.502 ( -0.312 0.312 3.131) 3.162 2.662 ( -1.509 1.509 -0.606) 2.219 2.666 ( -1.772 1.772 0.489) 2.554 3.584 ( 4.981 -4.981 -9.048) 11.467 7.461 ( -0.170 0.170 0.749) 0.787 7.461 ( -0.174 0.174 0.773) 0.812 7.484 ( 0.063 -0.063 1.291) 1.294 11.178 ( -0.020 0.020 -0.194) 0.196 11.194 ( -1.092 1.092 -0.142) 1.550 11.315 ( -0.730 0.730 3.204) 3.367 13.352 ( 0.276 -0.276 0.463) 0.606 13.355 ( 0.037 -0.037 0.899) 0.900 13.693 ( 0.947 -0.947 0.284) 1.369 13.837 ( -0.577 0.577 -0.665) 1.053 14.051 ( 1.835 -1.835 6.569) 7.063 18.481 ( 0.052 -0.052 -0.124) 0.144 21.260 ( 0.439 -0.439 -0.136) 0.636 21.277 ( -0.822 0.822 0.863) 1.447 22.505 ( 0.210 -0.210 -9.821) 9.826 ======================= Grid point 25 (18/47) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 0.00e+00 0.00e+00 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.959 ( -3.369 3.369 11.011) 11.998 1.102 ( -5.904 5.904 11.608) 14.300 1.611 ( 0.621 -0.621 -5.381) 5.452 1.772 ( 1.057 -1.057 -3.855) 4.135 1.782 ( -4.095 4.095 14.415) 15.534 1.932 ( -2.672 2.672 1.651) 4.123 2.434 ( -0.345 0.345 -0.147) 0.510 2.535 ( -0.048 0.048 2.034) 2.035 2.536 ( 0.042 -0.042 2.144) 2.144 2.685 ( -1.778 1.778 -2.197) 3.339 2.730 ( -2.654 2.654 1.450) 4.024 3.332 ( 7.775 -7.775 -8.784) 14.073 7.473 ( -0.191 0.191 0.684) 0.736 7.474 ( -0.180 0.180 0.787) 0.827 7.495 ( 0.223 -0.223 1.033) 1.080 11.176 ( -0.063 0.063 -0.260) 0.275 11.215 ( -0.510 0.510 0.465) 0.859 11.370 ( -1.761 1.761 1.102) 2.724 13.349 ( 0.469 -0.469 0.416) 0.783 13.374 ( -0.215 0.215 2.102) 2.124 13.665 ( 1.365 -1.365 -0.360) 1.964 13.848 ( -0.975 0.975 -0.511) 1.471 14.069 ( 2.978 -2.978 6.134) 7.441 18.478 ( 0.071 -0.071 -0.081) 0.130 21.245 ( 0.704 -0.704 -0.086) 0.999 21.326 ( -0.924 0.924 4.043) 4.249 22.382 ( -0.386 0.386 -11.779) 11.792 ======================= Grid point 26 (19/47) ======================= q-point: ( 0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.137 ( -1.922 1.922 9.070) 9.468 1.293 ( 0.387 -0.387 9.066) 9.082 1.546 ( -1.222 1.222 -5.185) 5.466 1.700 ( 0.826 -0.826 -4.475) 4.625 1.979 ( -3.495 3.495 1.296) 5.111 2.055 ( -2.506 2.506 9.869) 10.486 2.440 ( -0.822 0.822 -1.017) 1.544 2.539 ( 0.929 -0.929 -0.532) 1.418 2.547 ( 0.545 -0.545 0.961) 1.232 2.699 ( -2.839 2.839 -2.645) 4.808 2.804 ( -1.927 1.927 1.779) 3.255 3.068 ( 7.469 -7.469 -5.405) 11.866 7.483 ( -0.058 0.058 0.502) 0.509 7.485 ( -0.027 0.027 0.693) 0.694 7.497 ( 0.405 -0.405 0.620) 0.844 11.175 ( -0.112 0.112 -0.223) 0.274 11.228 ( 0.191 -0.191 1.429) 1.454 11.410 ( -1.842 1.842 -1.740) 3.133 13.340 ( 0.598 -0.598 0.146) 0.858 13.409 ( 0.115 -0.115 3.533) 3.536 13.628 ( 0.892 -0.892 -1.418) 1.898 13.868 ( -1.108 1.108 -0.183) 1.578 14.057 ( 3.508 -3.508 4.867) 6.950 18.476 ( 0.047 -0.047 -0.030) 0.073 21.228 ( 0.674 -0.674 -0.025) 0.954 21.401 ( 0.881 -0.881 8.301) 8.394 22.272 ( -3.111 3.111 -13.621) 14.314 ======================= Grid point 27 (20/47) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 0.00e+00 0.00e+00 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.226 ( 2.124 -2.124 5.706) 6.449 1.266 ( 6.613 -6.613 2.384) 9.651 1.580 ( -3.634 3.634 -0.491) 5.162 1.653 ( -1.169 1.169 -3.342) 3.728 2.032 ( 0.261 -0.261 2.455) 2.483 2.090 ( 5.233 -5.233 -2.204) 7.722 2.449 ( -1.019 1.019 -1.051) 1.784 2.489 ( 0.463 -0.463 -2.696) 2.775 2.534 ( 1.038 -1.038 -0.072) 1.470 2.828 ( -8.816 8.816 2.739) 12.765 2.849 ( -0.340 0.340 1.390) 1.471 2.895 ( 4.856 -4.856 -1.252) 6.981 7.486 ( 0.252 -0.252 0.317) 0.477 7.490 ( 0.222 -0.222 0.495) 0.586 7.491 ( 0.456 -0.456 0.176) 0.669 11.176 ( -0.126 0.126 -0.133) 0.222 11.241 ( 0.610 -0.610 2.508) 2.652 11.409 ( -0.946 0.946 -4.106) 4.319 13.326 ( 0.581 -0.581 -0.127) 0.832 13.437 ( 1.556 -1.556 4.033) 4.594 13.603 ( -0.703 0.703 -2.066) 2.293 13.891 ( -0.907 0.907 0.109) 1.287 14.023 ( 3.440 -3.440 3.191) 5.819 18.476 ( -0.010 0.010 0.013) 0.020 21.216 ( 0.360 -0.360 0.028) 0.510 21.452 ( 4.051 -4.051 9.695) 11.261 22.238 ( -7.292 7.292 -12.364) 16.101 ======================= Grid point 28 (21/47) ======================= q-point: (-0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.096 ( 9.093 -9.093 -0.008) 12.859 1.164 ( 6.418 -6.418 1.505) 9.200 1.659 ( -2.809 2.809 0.766) 4.046 1.683 ( -3.022 3.022 -0.797) 4.348 1.828 ( 11.262 -11.262 -5.594) 16.880 2.035 ( 1.919 -1.919 1.942) 3.337 2.461 ( -0.581 0.581 -0.285) 0.870 2.471 ( -0.728 0.728 -1.712) 1.998 2.501 ( 1.377 -1.377 -0.735) 2.081 2.790 ( 3.985 -3.985 -0.525) 5.659 2.849 ( 1.260 -1.260 0.661) 1.901 3.107 ( -11.533 11.533 3.238) 16.629 7.477 ( 0.630 -0.630 0.042) 0.892 7.484 ( 0.359 -0.359 0.026) 0.508 7.486 ( 0.475 -0.475 0.228) 0.710 11.178 ( -0.088 0.088 -0.054) 0.135 11.258 ( 0.998 -0.998 3.559) 3.829 11.363 ( 0.237 -0.237 -5.091) 5.102 13.313 ( 0.342 -0.342 -0.173) 0.513 13.425 ( 2.340 -2.340 2.072) 3.904 13.616 ( -1.679 1.679 -0.876) 2.531 13.908 ( -0.399 0.399 0.168) 0.588 13.977 ( 2.872 -2.872 1.483) 4.324 18.477 ( -0.073 0.073 0.026) 0.106 21.214 ( -0.103 0.103 0.041) 0.151 21.430 ( 5.144 -5.144 5.314) 9.009 22.324 ( -9.140 9.140 -6.040) 14.268 ======================= Grid point 29 (22/47) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 0.00e+00 0.00e+00 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.868 ( 10.516 -10.516 0.000) 14.872 0.996 ( 8.712 -8.712 0.000) 12.321 1.493 ( 14.165 -14.165 0.000) 20.032 1.738 ( -3.028 3.028 0.000) 4.282 1.749 ( -2.943 2.943 0.000) 4.163 1.997 ( 2.252 -2.252 0.000) 3.184 2.459 ( 1.682 -1.682 0.000) 2.379 2.467 ( 0.212 -0.212 0.000) 0.299 2.473 ( -0.105 0.105 0.000) 0.149 2.703 ( 3.064 -3.064 0.000) 4.333 2.811 ( 2.277 -2.277 0.000) 3.221 3.384 ( -10.794 10.794 0.000) 15.266 7.463 ( 0.577 -0.577 0.000) 0.816 7.474 ( 0.518 -0.518 0.000) 0.733 7.474 ( 0.623 -0.623 0.000) 0.882 11.179 ( -0.024 0.024 0.000) 0.034 11.262 ( 1.425 -1.425 0.000) 2.015 11.304 ( 1.131 -1.131 0.000) 1.600 13.309 ( -0.057 0.057 0.000) 0.081 13.389 ( 1.657 -1.657 0.000) 2.343 13.647 ( -1.303 1.303 0.000) 1.843 13.911 ( 0.240 -0.240 0.000) 0.340 13.929 ( 2.059 -2.059 0.000) 2.912 18.479 ( -0.116 0.116 0.000) 0.164 21.221 ( -0.525 0.525 0.000) 0.743 21.357 ( 3.575 -3.575 0.000) 5.056 22.488 ( -7.768 7.768 0.000) 10.986 ======================= Grid point 34 (23/47) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 0.00e+00 0.00e+00 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.873 ( 0.000 -0.000 13.814) 13.814 0.873 ( 0.000 -0.000 13.814) 13.814 1.626 ( -0.000 0.000 -5.997) 5.997 1.767 ( 0.000 -0.000 22.490) 22.490 1.796 ( -0.000 0.000 -4.348) 4.348 1.796 ( -0.000 0.000 -4.348) 4.348 2.442 ( 0.000 -0.000 1.496) 1.496 2.534 ( 0.000 -0.000 3.006) 3.006 2.534 ( 0.000 -0.000 3.006) 3.006 2.645 ( 0.000 -0.000 0.125) 0.125 2.645 ( 0.000 -0.000 0.125) 0.125 3.525 ( -0.000 0.000 -11.093) 11.093 7.468 ( 0.000 -0.000 0.848) 0.848 7.468 ( 0.000 -0.000 0.848) 0.848 7.500 ( 0.000 -0.000 1.289) 1.289 11.174 ( -0.000 0.000 -0.334) 0.334 11.174 ( -0.000 0.000 -0.334) 0.334 11.352 ( 0.000 -0.000 3.581) 3.581 13.361 ( 0.000 -0.000 0.511) 0.511 13.361 ( 0.000 -0.000 0.511) 0.511 13.709 ( 0.000 -0.000 0.372) 0.372 13.822 ( -0.000 0.000 -0.644) 0.644 14.153 ( 0.000 -0.000 7.003) 7.003 18.480 ( -0.000 0.000 -0.095) 0.095 21.264 ( -0.000 0.000 -0.090) 0.090 21.264 ( -0.000 0.000 -0.090) 0.090 22.404 ( -0.000 0.000 -9.232) 9.232 ======================= Grid point 35 (24/47) ======================= q-point: ( 0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.044 ( -1.380 1.380 12.970) 13.116 1.097 ( -5.436 5.436 12.643) 14.797 1.558 ( 0.304 -0.304 -5.445) 5.462 1.733 ( 0.404 -0.404 -5.762) 5.790 1.772 ( -2.912 2.912 -4.075) 5.793 2.011 ( -0.121 0.121 18.547) 18.547 2.444 ( 0.901 -0.901 0.618) 1.416 2.563 ( 0.231 -0.231 2.182) 2.206 2.565 ( 0.126 -0.126 2.244) 2.252 2.649 ( -0.243 0.243 -0.458) 0.572 2.680 ( -2.604 2.604 0.705) 3.749 3.350 ( 3.727 -3.727 -11.326) 12.493 7.478 ( -0.085 0.085 0.756) 0.766 7.479 ( -0.144 0.144 0.785) 0.811 7.512 ( 0.190 -0.190 1.038) 1.072 11.171 ( -0.058 0.058 -0.366) 0.375 11.186 ( -1.274 1.274 -0.461) 1.860 11.385 ( 0.356 -0.356 2.692) 2.739 13.363 ( 0.316 -0.316 0.453) 0.636 13.377 ( -0.810 0.810 0.891) 1.452 13.698 ( 1.285 -1.285 0.128) 1.821 13.823 ( -0.639 0.639 -0.505) 1.035 14.203 ( 2.224 -2.224 6.299) 7.040 18.479 ( 0.046 -0.046 -0.059) 0.088 21.258 ( 0.440 -0.440 -0.047) 0.624 21.302 ( -3.128 3.128 1.258) 4.599 22.281 ( 1.759 -1.759 -9.234) 9.563 ======================= Grid point 36 (25/47) ======================= q-point: ( 0.50 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.216 ( -1.390 1.390 11.345) 11.514 1.347 ( -4.400 4.400 9.426) 11.294 1.490 ( 0.788 -0.788 -4.285) 4.428 1.650 ( 0.448 -0.448 -6.938) 6.967 1.844 ( -7.007 7.007 -2.901) 10.325 2.180 ( 1.447 -1.447 13.321) 13.477 2.427 ( 0.501 -0.501 -0.356) 0.793 2.562 ( 1.320 -1.320 -0.209) 1.879 2.575 ( 0.666 -0.666 1.216) 1.538 2.642 ( -0.272 0.272 -1.165) 1.227 2.762 ( -3.185 3.185 1.122) 4.642 3.133 ( 4.806 -4.806 -8.131) 10.597 7.488 ( -0.060 0.060 0.509) 0.516 7.491 ( -0.139 0.139 0.601) 0.632 7.514 ( 0.429 -0.429 0.637) 0.880 11.169 ( -0.135 0.135 -0.268) 0.329 11.216 ( -1.646 1.646 -0.199) 2.336 11.394 ( 0.676 -0.676 0.870) 1.293 13.356 ( 0.617 -0.617 0.228) 0.902 13.420 ( -1.653 1.653 1.666) 2.871 13.656 ( 2.218 -2.218 -0.433) 3.166 13.839 ( -1.133 1.133 -0.239) 1.620 14.197 ( 3.714 -3.714 4.560) 6.956 18.477 ( 0.058 -0.058 -0.025) 0.085 21.244 ( 0.695 -0.695 -0.013) 0.982 21.437 ( -5.292 5.292 5.364) 9.207 22.116 ( 2.640 -2.640 -10.675) 11.309 ======================= Grid point 37 (26/47) ======================= q-point: (-0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.340 ( 1.143 -1.143 7.919) 8.082 1.401 ( 3.746 -3.746 -0.308) 5.306 1.510 ( -3.296 3.296 2.322) 5.207 1.574 ( -1.200 1.200 -6.068) 6.301 1.990 ( -5.877 5.877 -0.006) 8.311 2.215 ( 5.230 -5.230 3.964) 8.392 2.420 ( -0.452 0.452 -0.537) 0.835 2.491 ( 2.211 -2.211 -2.480) 3.991 2.563 ( 1.166 -1.166 0.379) 1.692 2.684 ( -4.668 4.668 0.638) 6.632 2.834 ( -2.052 2.052 0.745) 2.996 2.976 ( 3.842 -3.842 -2.406) 5.943 7.492 ( 0.050 -0.050 0.222) 0.233 7.498 ( 0.024 -0.024 0.323) 0.324 7.507 ( 0.624 -0.624 0.237) 0.913 11.171 ( -0.180 0.180 -0.116) 0.279 11.255 ( -1.520 1.520 0.764) 2.281 11.373 ( 0.997 -0.997 -1.096) 1.786 13.341 ( 0.774 -0.774 0.013) 1.095 13.484 ( -1.751 1.751 2.545) 3.551 13.591 ( 2.403 -2.403 -1.590) 3.752 13.866 ( -1.282 1.282 -0.019) 1.812 14.143 ( 4.222 -4.222 2.229) 6.373 18.476 ( 0.028 -0.028 -0.001) 0.040 21.228 ( 0.654 -0.654 0.006) 0.925 21.636 ( -1.528 1.528 12.265) 12.454 21.946 ( -2.046 2.046 -14.532) 14.817 ======================= Grid point 39 (27/47) ======================= q-point: (-0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 0.00e+00 0.00e+00 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.281 ( 6.770 -6.770 0.000) 9.574 1.307 ( 4.909 -4.909 0.000) 6.943 1.594 ( -3.139 3.139 0.000) 4.440 1.602 ( -3.380 3.380 0.000) 4.780 2.039 ( 8.116 -8.116 0.000) 11.478 2.072 ( 1.148 -1.148 0.000) 1.624 2.435 ( -1.091 1.091 0.000) 1.543 2.453 ( 0.188 -0.188 0.000) 0.266 2.534 ( 1.531 -1.531 0.000) 2.165 2.865 ( -0.294 0.294 0.000) 0.416 2.868 ( -10.359 10.359 0.000) 14.650 2.879 ( 3.985 -3.985 0.000) 5.636 7.490 ( 0.199 -0.199 0.000) 0.281 7.493 ( 0.704 -0.704 0.000) 0.996 7.496 ( 0.270 -0.270 0.000) 0.382 11.174 ( -0.157 0.157 0.000) 0.222 11.299 ( -1.335 1.335 0.000) 1.888 11.330 ( 1.577 -1.577 0.000) 2.230 13.324 ( 0.675 -0.675 0.000) 0.955 13.504 ( 3.236 -3.236 0.000) 4.577 13.560 ( -2.476 2.476 0.000) 3.502 13.893 ( -1.001 1.001 0.000) 1.415 14.063 ( 3.829 -3.829 0.000) 5.415 18.476 ( -0.024 0.024 0.000) 0.034 21.217 ( 0.342 -0.342 0.000) 0.484 21.615 ( 7.542 -7.542 0.000) 10.666 22.042 ( -11.566 11.566 0.000) 16.357 ======================= Grid point 46 (28/47) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 0.00e+00 0.00e+00 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.177 ( 0.000 -0.000 12.779) 12.779 1.177 ( 0.000 -0.000 12.779) 12.779 1.507 ( -0.000 0.000 -4.109) 4.109 1.662 ( -0.000 0.000 -7.418) 7.418 1.662 ( -0.000 0.000 -7.418) 7.418 2.229 ( 0.000 -0.000 17.662) 17.662 2.470 ( 0.000 -0.000 0.914) 0.914 2.589 ( 0.000 -0.000 1.726) 1.726 2.589 ( 0.000 -0.000 1.726) 1.726 2.648 ( 0.000 -0.000 0.087) 0.087 2.648 ( 0.000 -0.000 0.087) 0.087 3.254 ( -0.000 0.000 -12.176) 12.176 7.486 ( 0.000 -0.000 0.623) 0.623 7.486 ( 0.000 -0.000 0.623) 0.623 7.525 ( 0.000 -0.000 0.792) 0.792 11.166 ( -0.000 0.000 -0.343) 0.343 11.166 ( -0.000 0.000 -0.343) 0.343 11.420 ( 0.000 -0.000 2.235) 2.235 13.372 ( 0.000 -0.000 0.392) 0.392 13.372 ( 0.000 -0.000 0.392) 0.392 13.715 ( 0.000 -0.000 0.154) 0.154 13.810 ( -0.000 0.000 -0.398) 0.398 14.295 ( 0.000 -0.000 4.949) 4.949 18.479 ( -0.000 0.000 -0.033) 0.033 21.263 ( -0.000 0.000 -0.016) 0.016 21.263 ( -0.000 0.000 -0.016) 0.016 22.221 ( -0.000 0.000 -6.221) 6.221 ======================= Grid point 47 (29/47) ======================= q-point: ( 0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.324 ( -0.722 0.722 11.337) 11.382 1.358 ( -3.223 3.223 9.393) 10.441 1.467 ( 0.241 -0.241 -1.981) 2.010 1.567 ( 0.261 -0.261 -8.697) 8.705 1.635 ( -5.605 5.605 -6.858) 10.482 2.376 ( 2.096 -2.096 11.516) 11.892 2.453 ( 1.647 -1.647 0.197) 2.337 2.590 ( 1.243 -1.243 -0.092) 1.760 2.600 ( 0.403 -0.403 0.786) 0.971 2.642 ( 0.505 -0.505 -0.087) 0.720 2.693 ( -3.252 3.252 0.332) 4.611 3.108 ( 1.676 -1.676 -8.096) 8.435 7.492 ( -0.028 0.028 0.326) 0.328 7.493 ( -0.132 0.132 0.340) 0.388 7.528 ( 0.268 -0.268 0.395) 0.547 11.164 ( -0.096 0.096 -0.188) 0.232 11.177 ( -1.212 1.212 -0.244) 1.731 11.429 ( 0.927 -0.927 1.041) 1.674 13.371 ( 0.395 -0.395 0.189) 0.590 13.392 ( -1.405 1.405 0.380) 2.023 13.699 ( 1.507 -1.507 0.016) 2.131 13.815 ( -0.716 0.716 -0.183) 1.030 14.311 ( 2.399 -2.399 2.666) 4.314 18.478 ( 0.042 -0.042 -0.013) 0.061 21.257 ( 0.439 -0.439 -0.003) 0.622 21.327 ( -5.519 5.519 0.738) 7.839 22.122 ( 3.703 -3.703 -3.981) 6.578 ======================= Grid point 48 (30/47) ======================= q-point: (-0.40 -0.60 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 0.00e+00 0.00e+00 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.436 ( 0.218 -0.218 0.000) 0.308 1.453 ( 1.841 -1.841 0.000) 2.603 1.465 ( -2.371 2.371 0.000) 3.353 1.477 ( -1.463 1.463 0.000) 2.069 1.791 ( -10.093 10.093 0.000) 14.274 2.372 ( 4.599 -4.599 0.000) 6.505 2.422 ( 0.874 -0.874 0.000) 1.235 2.530 ( 2.722 -2.722 0.000) 3.849 2.589 ( 0.862 -0.862 0.000) 1.220 2.636 ( -0.393 0.393 0.000) 0.556 2.775 ( -3.383 3.383 0.000) 4.785 3.023 ( 2.125 -2.125 0.000) 3.006 7.494 ( -0.006 0.006 0.000) 0.009 7.498 ( -0.131 0.131 0.000) 0.185 7.522 ( 0.507 -0.507 0.000) 0.717 11.166 ( -0.172 0.172 0.000) 0.243 11.213 ( -1.973 1.973 0.000) 2.791 11.405 ( 1.577 -1.577 0.000) 2.231 13.359 ( 0.703 -0.703 0.000) 0.995 13.440 ( -2.463 2.463 0.000) 3.483 13.650 ( 2.734 -2.734 0.000) 3.866 13.836 ( -1.215 1.215 0.000) 1.718 14.252 ( 3.939 -3.939 0.000) 5.571 18.477 ( 0.052 -0.052 0.000) 0.074 21.244 ( 0.691 -0.691 0.000) 0.977 21.519 ( -10.143 10.143 0.000) 14.344 21.971 ( 7.001 -7.001 0.000) 9.901 ======================= Grid point 60 (31/47) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.408 ( 0.000 -0.000 0.000) 0.000 1.408 ( 0.000 -0.000 0.000) 0.000 1.458 ( 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 2.475 ( 0.000 -0.000 0.000) 0.000 2.481 ( 0.000 -0.000 0.000) 0.000 2.609 ( 0.000 -0.000 0.000) 0.000 2.609 ( 0.000 -0.000 0.000) 0.000 2.649 ( 0.000 -0.000 0.000) 0.000 2.649 ( 0.000 -0.000 0.000) 0.000 3.069 ( 0.000 -0.000 0.000) 0.000 7.493 ( 0.000 -0.000 0.000) 0.000 7.493 ( 0.000 -0.000 0.000) 0.000 7.534 ( 0.000 -0.000 0.000) 0.000 11.162 ( 0.000 -0.000 0.000) 0.000 11.162 ( 0.000 -0.000 0.000) 0.000 11.447 ( 0.000 -0.000 0.000) 0.000 13.377 ( 0.000 -0.000 0.000) 0.000 13.377 ( 0.000 -0.000 0.000) 0.000 13.717 ( 0.000 -0.000 0.000) 0.000 13.805 ( 0.000 -0.000 0.000) 0.000 14.354 ( 0.000 -0.000 0.000) 0.000 18.479 ( 0.000 -0.000 0.000) 0.000 21.263 ( 0.000 -0.000 0.000) 0.000 21.263 ( 0.000 -0.000 0.000) 0.000 22.147 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 132 (32/47) ======================= q-point: ( 0.30 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.656 ( 0.000 7.573 12.392) 14.523 0.750 ( 0.000 12.603 9.749) 15.934 1.268 ( 0.000 5.044 22.553) 23.110 1.755 ( -0.000 -0.341 -5.387) 5.398 1.834 ( -0.000 -2.649 -1.441) 3.016 1.923 ( 0.000 3.904 -0.663) 3.960 2.418 ( 0.000 1.141 0.938) 1.477 2.463 ( 0.000 0.170 2.531) 2.536 2.474 ( 0.000 0.684 2.992) 3.069 2.654 ( 0.000 1.132 0.794) 1.383 2.714 ( 0.000 5.140 -0.559) 5.170 3.624 ( -0.000 -9.214 -7.631) 11.964 7.453 ( 0.000 0.264 0.637) 0.690 7.457 ( 0.000 0.577 0.570) 0.811 7.470 ( 0.000 0.064 1.168) 1.170 11.179 ( -0.000 -0.018 -0.030) 0.035 11.215 ( 0.000 2.478 0.034) 2.479 11.280 ( 0.000 0.905 2.868) 3.007 13.329 ( -0.000 -1.453 0.638) 1.587 13.360 ( 0.000 0.860 0.701) 1.109 13.680 ( -0.000 -1.470 0.046) 1.471 13.855 ( 0.000 1.736 -0.789) 1.907 13.967 ( 0.000 -2.303 5.393) 5.864 18.482 ( -0.000 -0.098 -0.140) 0.171 21.247 ( -0.000 -1.400 0.096) 1.403 21.291 ( 0.000 2.094 0.850) 2.260 22.597 ( -0.000 -1.970 -8.685) 8.906 ======================= Grid point 133 (33/47) ======================= q-point: ( 0.40 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.889 ( -0.707 8.452 10.730) 13.677 1.004 ( -2.487 8.511 10.147) 13.475 1.583 ( -2.861 6.468 16.615) 18.058 1.692 ( -1.180 0.179 -4.689) 4.838 1.783 ( -0.274 -3.406 -1.800) 3.862 1.962 ( 0.760 4.187 0.049) 4.255 2.439 ( -0.347 1.276 -0.204) 1.337 2.489 ( -1.175 -0.927 1.538) 2.146 2.510 ( -0.701 -0.440 2.479) 2.613 2.705 ( -1.404 3.071 1.849) 3.850 2.763 ( 0.187 5.165 -1.329) 5.336 3.386 ( 4.182 -11.611 -8.526) 15.000 7.466 ( -0.124 0.347 0.719) 0.808 7.471 ( 0.017 0.582 0.564) 0.811 7.483 ( 0.092 -0.019 1.031) 1.036 11.178 ( -0.059 0.010 -0.153) 0.164 11.229 ( 2.049 1.583 0.731) 2.691 11.342 ( -3.824 1.357 1.260) 4.249 13.325 ( -0.284 -1.235 0.981) 1.602 13.379 ( 1.275 1.619 1.408) 2.496 13.657 ( 0.035 -1.906 -0.498) 1.971 13.868 ( 0.017 2.246 -0.915) 2.425 13.993 ( 1.336 -2.626 5.527) 6.263 18.479 ( 0.041 -0.103 -0.108) 0.154 21.235 ( 0.065 -1.389 0.633) 1.528 21.329 ( 2.559 3.554 2.556) 5.070 22.469 ( -2.768 -3.627 -10.426) 11.381 ======================= Grid point 134 (34/47) ======================= q-point: ( 0.50 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.089 ( 0.796 7.334 8.185) 11.019 1.197 ( 0.321 2.280 9.619) 9.891 1.606 ( -0.682 0.085 -5.965) 6.004 1.722 ( -0.297 -3.334 -1.900) 3.849 1.924 ( -6.858 7.837 10.994) 15.143 1.997 ( 1.619 2.642 1.562) 3.471 2.451 ( -0.883 0.966 -1.112) 1.717 2.504 ( -2.215 -1.689 0.458) 2.823 2.534 ( -0.343 -0.690 1.614) 1.788 2.768 ( 0.218 4.799 -2.309) 5.330 2.801 ( -0.474 3.340 1.168) 3.570 3.100 ( 5.752 -11.960 -6.506) 14.780 7.478 ( 0.018 0.321 0.691) 0.762 7.481 ( 0.140 0.374 0.451) 0.602 7.490 ( 0.267 -0.138 0.695) 0.757 11.177 ( -0.120 0.017 -0.222) 0.253 11.228 ( 2.124 0.590 1.328) 2.574 11.407 ( -4.341 1.079 -0.994) 4.583 13.328 ( -0.191 -0.772 0.968) 1.253 13.399 ( 2.427 1.603 2.389) 3.764 13.629 ( -0.565 -1.543 -1.161) 2.011 13.882 ( -0.074 1.713 -0.797) 1.891 14.004 ( 2.640 -1.918 5.008) 5.978 18.477 ( 0.043 -0.065 -0.054) 0.095 21.228 ( 0.499 -0.925 1.013) 1.459 21.366 ( 5.203 2.964 4.991) 7.795 22.358 ( -6.939 -3.020 -11.513) 13.778 ======================= Grid point 135 (35/47) ======================= q-point: (-0.40 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.190 ( 4.524 0.000 4.524) 6.398 1.254 ( 5.626 0.000 5.626) 7.956 1.574 ( -3.935 0.000 -3.935) 5.564 1.687 ( -1.289 -0.000 -1.289) 1.823 2.008 ( 1.442 0.000 1.442) 2.040 2.105 ( 0.792 0.000 0.792) 1.120 2.455 ( -1.094 0.000 -1.094) 1.547 2.515 ( -1.288 0.000 -1.288) 1.822 2.535 ( 0.579 0.000 0.579) 0.819 2.763 ( -3.151 0.000 -3.151) 4.456 2.880 ( 1.891 0.000 1.891) 2.675 2.902 ( 0.998 -0.000 0.998) 1.412 7.485 ( 0.326 -0.000 0.326) 0.462 7.486 ( 0.440 0.000 0.440) 0.622 7.490 ( 0.359 0.000 0.359) 0.507 11.176 ( -0.196 -0.000 -0.196) 0.277 11.227 ( 1.750 0.000 1.750) 2.475 11.434 ( -3.092 0.000 -3.092) 4.373 13.331 ( 0.403 0.000 0.403) 0.570 13.409 ( 2.991 0.000 2.991) 4.230 13.616 ( -1.292 0.000 -1.292) 1.828 13.888 ( -0.434 0.000 -0.434) 0.614 14.006 ( 3.958 0.000 3.958) 5.598 18.476 ( 0.004 0.000 0.004) 0.006 21.225 ( 0.933 0.000 0.933) 1.319 21.383 ( 6.359 0.000 6.359) 8.993 22.312 ( -10.520 0.000 -10.520) 14.878 ======================= Grid point 144 (36/47) ======================= q-point: ( 0.40 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.945 ( 0.000 5.888 12.833) 14.119 0.996 ( 0.000 9.051 11.743) 14.826 1.621 ( -0.000 -0.430 -6.102) 6.117 1.739 ( 0.000 0.668 15.914) 15.928 1.780 ( -0.000 -1.507 -3.469) 3.782 1.897 ( 0.000 5.720 0.984) 5.804 2.431 ( -0.000 -0.486 0.207) 0.528 2.521 ( 0.000 -1.315 2.412) 2.747 2.541 ( 0.000 -0.077 2.737) 2.738 2.680 ( 0.000 3.176 1.405) 3.473 2.691 ( 0.000 3.840 -1.262) 4.042 3.425 ( -0.000 -8.498 -9.884) 13.035 7.470 ( 0.000 0.220 0.828) 0.857 7.473 ( 0.000 0.384 0.749) 0.842 7.498 ( 0.000 -0.198 1.159) 1.176 11.175 ( -0.000 0.012 -0.319) 0.319 11.209 ( 0.000 2.724 -0.466) 2.764 11.347 ( 0.000 -0.477 2.862) 2.901 13.348 ( -0.000 -1.018 0.898) 1.357 13.379 ( 0.000 1.619 0.917) 1.860 13.682 ( -0.000 -2.276 0.069) 2.277 13.838 ( 0.000 1.436 -0.660) 1.581 14.108 ( 0.000 -3.343 6.645) 7.439 18.479 ( -0.000 -0.084 -0.089) 0.123 21.259 ( 0.000 -0.610 0.983) 1.157 21.312 ( 0.000 4.183 0.970) 4.294 22.371 ( -0.000 -2.995 -10.614) 11.028 ======================= Grid point 145 (37/47) ======================= q-point: ( 0.50 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.137 ( 1.625 6.032 10.947) 12.604 1.245 ( -3.370 6.140 10.649) 12.746 1.545 ( 0.512 -0.686 -5.591) 5.656 1.718 ( 0.624 -1.389 -4.043) 4.320 1.878 ( -3.446 6.081 0.466) 7.005 2.026 ( -0.529 1.449 11.691) 11.793 2.422 ( -0.656 -0.503 -0.951) 1.261 2.525 ( -0.736 -2.549 1.383) 2.992 2.563 ( 0.340 -0.471 2.025) 2.107 2.697 ( 1.523 3.305 -2.760) 4.567 2.761 ( -1.784 4.386 1.673) 5.022 3.194 ( 3.058 -9.499 -8.248) 12.946 7.483 ( -0.006 0.304 0.709) 0.772 7.485 ( -0.002 0.300 0.643) 0.709 7.505 ( 0.212 -0.363 0.826) 0.927 11.172 ( -0.144 0.025 -0.357) 0.385 11.236 ( 0.325 2.656 -0.105) 2.678 11.369 ( -1.267 -0.994 1.092) 1.946 13.348 ( 0.118 -0.808 0.906) 1.220 13.415 ( 0.296 2.491 1.677) 3.017 13.646 ( 0.484 -2.984 -0.500) 3.064 13.851 ( -0.321 1.754 -0.550) 1.866 14.127 ( 1.952 -3.690 5.711) 7.075 18.477 ( 0.031 -0.078 -0.047) 0.096 21.261 ( 1.711 0.046 1.550) 2.310 21.400 ( -0.816 5.532 3.736) 6.725 22.206 ( -1.905 -4.697 -12.038) 13.061 ======================= Grid point 146 (38/47) ======================= q-point: ( 0.60 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.284 ( 2.913 3.641 8.675) 9.849 1.387 ( 3.022 -1.498 5.437) 6.398 1.491 ( -2.265 1.062 -2.647) 3.642 1.653 ( 0.526 0.389 -4.060) 4.113 1.981 ( -4.577 3.666 -1.058) 5.959 2.151 ( 0.894 -0.706 6.812) 6.906 2.422 ( -1.443 0.616 -0.942) 1.830 2.503 ( -0.364 -2.932 -1.924) 3.526 2.563 ( 1.545 -0.405 1.217) 2.008 2.683 ( -1.567 1.956 -2.162) 3.310 2.849 ( -0.863 4.983 1.804) 5.369 2.992 ( 3.286 -6.991 -3.441) 8.457 7.491 ( 0.190 0.172 0.363) 0.444 7.494 ( 0.117 0.169 0.569) 0.605 7.503 ( 0.465 -0.480 0.416) 0.788 11.171 ( -0.292 0.007 -0.261) 0.392 11.258 ( 0.881 1.502 1.217) 2.124 11.374 ( -1.777 -0.827 -1.609) 2.536 13.345 ( 0.785 -0.309 0.444) 0.954 13.463 ( 0.745 1.745 3.004) 3.553 13.598 ( 0.134 -2.203 -1.630) 2.743 13.870 ( -0.698 1.168 -0.304) 1.394 14.113 ( 3.633 -2.671 4.008) 6.034 18.476 ( 0.024 -0.033 -0.007) 0.041 21.255 ( 2.952 0.909 1.160) 3.299 21.519 ( 1.270 1.662 8.659) 8.908 22.063 ( -6.896 -1.411 -13.854) 15.540 ======================= Grid point 147 (39/47) ======================= q-point: (-0.30 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.280 ( 7.332 -5.845 2.112) 9.612 1.330 ( 7.841 -1.554 1.704) 8.173 1.535 ( -5.437 0.144 -0.038) 5.439 1.656 ( -1.153 4.064 -0.908) 4.321 2.017 ( -1.464 -4.087 -0.701) 4.397 2.084 ( 7.815 -4.455 -0.931) 9.043 2.433 ( -1.457 -1.068 -0.761) 1.960 2.463 ( 0.196 2.038 -1.649) 2.629 2.553 ( 2.312 0.198 0.498) 2.374 2.754 ( -7.503 -0.682 0.937) 7.592 2.872 ( 2.918 -5.078 -0.757) 5.905 2.959 ( -2.285 9.825 1.752) 10.238 7.491 ( 0.358 -0.154 0.142) 0.415 7.493 ( 0.657 -0.555 0.142) 0.872 7.498 ( 0.459 0.137 0.242) 0.537 11.172 ( -0.358 -0.021 -0.112) 0.376 11.278 ( 0.886 -0.322 2.808) 2.962 11.353 ( -0.963 -0.179 -3.665) 3.794 13.335 ( 1.267 0.228 0.035) 1.288 13.479 ( 2.267 -2.571 2.542) 4.267 13.581 ( -1.377 2.146 -1.542) 2.980 13.883 ( -1.060 -0.368 -0.065) 1.124 14.079 ( 4.941 -0.427 1.951) 5.329 18.476 ( -0.015 0.030 0.013) 0.037 21.244 ( 2.902 1.340 0.500) 3.235 21.547 ( 4.813 -6.787 6.476) 10.543 22.073 ( -12.376 6.846 -8.484) 16.493 ======================= Grid point 148 (40/47) ======================= q-point: (-0.20 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.109 ( 10.355 -7.966 -0.000) 13.064 1.188 ( 8.998 -6.641 -0.000) 11.183 1.609 ( -6.211 0.551 0.000) 6.235 1.718 ( -1.662 4.151 -0.000) 4.471 1.830 ( 13.642 -7.505 -0.000) 15.570 2.017 ( -0.136 -4.349 0.000) 4.351 2.435 ( -1.728 -0.854 0.000) 1.927 2.478 ( 0.843 2.252 -0.000) 2.405 2.528 ( 2.933 0.641 -0.000) 3.002 2.776 ( 3.058 -4.816 0.000) 5.705 2.793 ( -3.739 -4.416 0.000) 5.786 3.170 ( -7.732 13.191 -0.000) 15.290 7.479 ( 0.774 -0.506 -0.000) 0.925 7.483 ( 0.479 -0.457 -0.000) 0.662 7.494 ( 0.809 0.086 -0.000) 0.813 11.175 ( -0.293 -0.032 0.000) 0.295 11.278 ( 0.051 -2.928 0.000) 2.929 11.329 ( 1.010 1.132 -0.000) 1.517 13.325 ( 1.260 0.721 -0.000) 1.452 13.432 ( 1.969 -2.912 0.000) 3.515 13.621 ( -1.037 2.816 -0.000) 3.001 13.882 ( -1.184 -1.988 0.000) 2.314 14.038 ( 5.659 1.886 -0.000) 5.965 18.477 ( -0.066 0.082 -0.000) 0.105 21.234 ( 1.853 1.351 -0.000) 2.293 21.444 ( 3.825 -7.094 0.000) 8.060 22.258 ( -12.052 7.248 0.000) 14.064 ======================= Grid point 155 (41/47) ======================= q-point: ( 0.50 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.224 ( 0.000 3.705 11.425) 12.011 1.266 ( 0.000 6.709 11.659) 13.451 1.499 ( -0.000 -0.556 -4.124) 4.162 1.672 ( -0.000 0.553 -6.122) 6.147 1.737 ( -0.000 6.114 -6.494) 8.919 2.199 ( 0.000 -2.255 15.564) 15.727 2.431 ( -0.000 -2.393 -0.078) 2.395 2.564 ( -0.000 -2.250 1.063) 2.488 2.591 ( 0.000 -0.112 1.586) 1.590 2.663 ( 0.000 1.189 -1.070) 1.600 2.709 ( 0.000 4.687 1.006) 4.794 3.190 ( -0.000 -5.382 -10.081) 11.427 7.488 ( 0.000 0.190 0.612) 0.641 7.488 ( 0.000 0.221 0.559) 0.601 7.519 ( 0.000 -0.412 0.713) 0.823 11.166 ( -0.000 0.010 -0.350) 0.350 11.197 ( 0.000 2.611 -0.455) 2.650 11.401 ( 0.000 -1.646 1.776) 2.422 13.366 ( 0.000 -0.476 0.595) 0.763 13.398 ( 0.000 2.308 0.672) 2.404 13.682 ( -0.000 -2.785 -0.007) 2.785 13.826 ( 0.000 1.358 -0.369) 1.407 14.244 ( 0.000 -3.909 4.790) 6.183 18.478 ( -0.000 -0.073 -0.030) 0.079 21.288 ( 0.000 1.706 1.437) 2.231 21.332 ( 0.000 5.943 0.663) 5.980 22.151 ( -0.000 -5.830 -7.918) 9.833 ======================= Grid point 156 (42/47) ======================= q-point: ( 0.60 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.366 ( 0.051 2.278 7.957) 8.276 1.453 ( 0.682 2.139 1.351) 2.620 1.459 ( 0.582 1.797 4.374) 4.764 1.595 ( 2.644 2.041 -6.671) 7.460 1.803 ( -8.397 7.923 -3.930) 12.195 2.295 ( 1.818 -4.388 8.987) 10.165 2.406 ( -0.768 -1.583 -0.283) 1.782 2.520 ( 0.306 -4.325 -2.488) 4.999 2.596 ( 1.261 -0.120 0.896) 1.551 2.651 ( 0.950 0.828 -0.593) 1.393 2.791 ( -1.717 5.156 0.719) 5.482 3.037 ( 1.390 -4.477 -4.556) 6.536 7.494 ( 0.130 0.192 0.273) 0.358 7.497 ( -0.087 0.222 0.322) 0.401 7.518 ( 0.282 -0.587 0.313) 0.723 11.165 ( -0.269 -0.004 -0.195) 0.332 11.230 ( -0.538 3.223 -0.201) 3.274 11.388 ( 0.295 -2.608 0.477) 2.668 13.362 ( 0.781 -0.318 0.310) 0.898 13.446 ( -1.161 3.305 0.809) 3.595 13.636 ( 1.178 -3.786 -0.261) 3.974 13.843 ( -0.557 1.572 -0.177) 1.677 14.226 ( 2.241 -4.209 2.490) 5.379 18.477 ( 0.025 -0.063 -0.008) 0.068 21.292 ( 4.825 2.692 0.852) 5.591 21.489 ( -8.174 8.213 3.338) 12.058 21.972 ( 1.802 -8.761 -6.978) 11.345 ======================= Grid point 157 (43/47) ======================= q-point: (-0.30 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.397 ( 2.653 -2.639 -0.000) 3.742 1.449 ( 7.996 0.329 -0.000) 8.003 1.478 ( -3.296 0.281 0.000) 3.308 1.586 ( -0.536 5.093 -0.000) 5.121 1.960 ( -8.301 3.183 0.000) 8.890 2.234 ( 6.156 -6.430 0.000) 8.902 2.420 ( -1.234 1.598 -0.000) 2.019 2.447 ( -0.392 -3.651 0.000) 3.672 2.582 ( 2.106 0.028 -0.000) 2.106 2.674 ( -3.606 1.859 0.000) 4.057 2.871 ( -0.985 5.581 -0.000) 5.667 2.948 ( 2.004 -4.415 0.000) 4.848 7.495 ( 0.224 0.063 -0.000) 0.233 7.501 ( 0.122 0.182 -0.000) 0.219 7.508 ( 0.543 -0.648 0.000) 0.845 11.167 ( -0.400 -0.018 0.000) 0.400 11.275 ( -0.703 3.254 -0.000) 3.329 11.351 ( 0.456 -3.054 0.000) 3.088 13.349 ( 1.272 -0.092 -0.000) 1.275 13.511 ( -1.789 3.680 -0.000) 4.092 13.568 ( 2.146 -4.230 0.000) 4.743 13.867 ( -0.952 1.013 -0.000) 1.390 14.162 ( 3.949 -2.915 -0.000) 4.908 18.476 ( 0.017 -0.019 0.000) 0.026 21.270 ( 4.594 2.224 -0.000) 5.104 21.757 ( -12.741 10.409 0.000) 16.452 21.762 ( 4.911 -10.726 0.000) 11.797 ======================= Grid point 166 (44/47) ======================= q-point: (-0.40 -0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 0.00e+00 0.00e+00 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.402 ( -0.000 -0.439 0.000) 0.439 1.464 ( 0.000 0.450 0.000) 0.450 1.466 ( 0.000 4.612 0.000) 4.612 1.541 ( 0.000 3.622 -0.000) 3.622 1.595 ( 0.000 8.057 -0.000) 8.057 2.425 ( -0.000 -4.147 0.000) 4.147 2.430 ( -0.000 -3.154 0.000) 3.154 2.555 ( -0.000 -4.401 0.000) 4.401 2.609 ( -0.000 -0.008 0.000) 0.008 2.653 ( 0.000 0.286 0.000) 0.286 2.721 ( 0.000 5.143 0.000) 5.143 3.046 ( -0.000 -2.124 0.000) 2.124 7.495 ( 0.000 0.180 0.000) 0.180 7.495 ( 0.000 0.157 0.000) 0.157 7.528 ( -0.000 -0.493 0.000) 0.493 11.162 ( -0.000 -0.003 0.000) 0.003 11.192 ( 0.000 2.536 0.000) 2.536 11.422 ( -0.000 -2.099 0.000) 2.099 13.373 ( -0.000 -0.279 0.000) 0.279 13.407 ( 0.000 2.588 0.000) 2.588 13.682 ( -0.000 -2.951 0.000) 2.951 13.822 ( 0.000 1.350 0.000) 1.350 14.302 ( -0.000 -4.079 0.000) 4.079 18.478 ( -0.000 -0.069 0.000) 0.069 21.308 ( 0.000 3.469 0.000) 3.469 21.340 ( 0.000 6.633 0.000) 6.633 22.054 ( -0.000 -7.837 0.000) 7.837 ======================= Grid point 262 (45/47) ======================= q-point: ( 0.60 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 0.00e+00 0.00e+00 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.319 ( 0.000 4.158 7.523) 8.595 1.410 ( 0.000 4.535 10.172) 11.137 1.486 ( -0.000 -0.513 -3.859) 3.893 1.666 ( 0.000 -1.661 -2.926) 3.365 1.901 ( 0.000 7.030 -5.307) 8.808 2.159 ( -0.000 -0.272 10.306) 10.310 2.399 ( -0.000 0.163 -1.239) 1.250 2.492 ( 0.000 -3.834 -0.616) 3.883 2.586 ( -0.000 -0.235 1.943) 1.957 2.688 ( 0.000 0.578 -3.790) 3.834 2.831 ( -0.000 5.632 1.668) 5.874 3.031 ( 0.000 -7.910 -4.699) 9.201 7.494 ( 0.000 0.190 0.396) 0.439 7.495 ( 0.000 0.454 0.583) 0.739 7.509 ( 0.000 -0.467 0.483) 0.672 11.167 ( 0.000 0.033 -0.384) 0.385 11.272 ( 0.000 3.689 -0.355) 3.706 11.348 ( 0.000 -2.957 0.640) 3.026 13.354 ( 0.000 -0.452 1.078) 1.168 13.472 ( -0.000 3.970 1.364) 4.197 13.601 ( -0.000 -4.073 -0.651) 4.124 13.862 ( -0.000 1.385 -0.584) 1.503 14.158 ( 0.000 -2.619 4.334) 5.064 18.476 ( -0.000 -0.052 -0.014) 0.054 21.308 ( 0.000 -0.484 4.384) 4.411 21.518 ( 0.000 10.077 2.500) 10.382 21.978 ( -0.000 -8.967 -11.484) 14.570 ======================= Grid point 263 (46/47) ======================= q-point: (-0.30 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.397 ( 0.410 0.000 0.410) 0.580 1.447 ( 2.287 0.000 2.287) 3.234 1.517 ( 4.988 -0.000 4.988) 7.055 1.626 ( -1.122 -0.000 -1.122) 1.587 1.914 ( -5.153 0.000 -5.153) 7.287 2.229 ( 3.858 -0.000 3.858) 5.457 2.408 ( -0.720 0.000 -0.720) 1.019 2.437 ( -2.235 -0.000 -2.235) 3.161 2.595 ( 1.254 0.000 1.254) 1.773 2.663 ( -0.554 0.000 -0.554) 0.783 2.916 ( -0.058 0.000 -0.058) 0.082 2.919 ( -0.278 -0.000 -0.278) 0.393 7.497 ( 0.174 0.000 0.174) 0.246 7.504 ( 0.276 0.000 0.276) 0.391 7.505 ( 0.187 -0.000 0.187) 0.265 11.165 ( -0.234 0.000 -0.234) 0.330 11.300 ( 1.056 -0.000 1.056) 1.494 11.326 ( -1.241 0.000 -1.241) 1.755 13.358 ( 0.618 0.000 0.618) 0.874 13.522 ( 1.507 -0.000 1.507) 2.131 13.553 ( -1.098 0.000 -1.098) 1.552 13.867 ( -0.357 0.000 -0.357) 0.505 14.168 ( 2.279 0.000 2.279) 3.223 18.476 ( 0.006 0.000 0.006) 0.008 21.332 ( 3.740 0.000 3.740) 5.289 21.640 ( 3.574 0.000 3.574) 5.055 21.809 ( -9.392 -0.000 -9.392) 13.283 ======================= Grid point 274 (47/47) ======================= q-point: (-0.30 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 0.00e+00 0.00e+00 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.393 ( -0.000 -0.214 0.000) 0.214 1.473 ( 0.000 0.221 0.000) 0.221 1.578 ( 0.000 4.142 0.000) 4.142 1.612 ( 0.000 1.433 -0.000) 1.433 1.786 ( 0.000 6.503 -0.000) 6.503 2.314 ( -0.000 -4.277 0.000) 4.277 2.384 ( -0.000 -0.059 0.000) 0.059 2.442 ( -0.000 -4.654 0.000) 4.654 2.609 ( -0.000 -0.005 0.000) 0.005 2.659 ( 0.000 0.177 0.000) 0.177 2.850 ( 0.000 5.841 0.000) 5.841 2.971 ( -0.000 -4.510 0.000) 4.510 7.499 ( 0.000 0.096 0.000) 0.096 7.502 ( 0.000 0.435 0.000) 0.435 7.514 ( -0.000 -0.627 0.000) 0.627 11.162 ( -0.000 -0.002 0.000) 0.002 11.268 ( 0.000 3.894 0.000) 3.894 11.356 ( -0.000 -3.626 0.000) 3.626 13.367 ( -0.000 -0.156 0.000) 0.156 13.488 ( 0.000 4.381 0.000) 4.381 13.593 ( -0.000 -4.603 0.000) 4.603 13.855 ( 0.000 1.179 0.000) 1.179 14.211 ( -0.000 -2.834 0.000) 2.834 18.476 ( -0.000 -0.039 0.000) 0.039 21.381 ( 0.000 2.088 0.000) 2.088 21.548 ( 0.000 11.252 0.000) 11.252 21.820 ( -0.000 -11.990 0.000) 11.990 =================== 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 3/27000 10.0 205.448 205.448 205.448 -0.000 -0.000 0.000 3/27000 20.0 25.523 25.523 25.523 -0.000 -0.000 0.000 3/27000 30.0 12.462 12.462 12.462 -0.000 -0.000 0.000 3/27000 40.0 11.203 11.203 11.203 -0.000 -0.000 0.000 3/27000 50.0 9.245 9.245 9.245 -0.000 -0.000 0.000 3/27000 60.0 6.288 6.288 6.288 -0.000 -0.000 0.000 3/27000 70.0 4.611 4.611 4.611 -0.000 -0.000 0.000 3/27000 80.0 3.694 3.694 3.694 -0.000 -0.000 0.000 3/27000 90.0 3.131 3.131 3.131 -0.000 -0.000 0.000 3/27000 100.0 2.748 2.748 2.748 -0.000 -0.000 0.000 3/27000 110.0 2.467 2.467 2.467 -0.000 -0.000 0.000 3/27000 120.0 2.250 2.250 2.250 -0.000 -0.000 0.000 3/27000 130.0 2.077 2.077 2.077 -0.000 -0.000 0.000 3/27000 140.0 1.935 1.935 1.935 -0.000 -0.000 0.000 3/27000 150.0 1.815 1.815 1.815 -0.000 -0.000 0.000 3/27000 160.0 1.714 1.714 1.714 -0.000 -0.000 0.000 3/27000 170.0 1.626 1.626 1.626 -0.000 -0.000 0.000 3/27000 180.0 1.549 1.549 1.549 -0.000 -0.000 0.000 3/27000 190.0 1.481 1.481 1.481 -0.000 -0.000 0.000 3/27000 200.0 1.420 1.420 1.420 -0.000 -0.000 0.000 3/27000 210.0 1.366 1.366 1.366 -0.000 -0.000 0.000 3/27000 220.0 1.317 1.317 1.317 -0.000 -0.000 0.000 3/27000 230.0 1.272 1.272 1.272 -0.000 -0.000 0.000 3/27000 240.0 1.231 1.231 1.231 -0.000 -0.000 0.000 3/27000 250.0 1.193 1.193 1.193 -0.000 -0.000 0.000 3/27000 260.0 1.157 1.157 1.157 -0.000 -0.000 0.000 3/27000 270.0 1.125 1.125 1.125 -0.000 -0.000 0.000 3/27000 280.0 1.094 1.094 1.094 -0.000 -0.000 0.000 3/27000 290.0 1.066 1.066 1.066 -0.000 -0.000 0.000 3/27000 300.0 1.039 1.039 1.039 -0.000 -0.000 0.000 3/27000 310.0 1.013 1.013 1.013 -0.000 -0.000 0.000 3/27000 320.0 0.989 0.989 0.989 -0.000 -0.000 0.000 3/27000 330.0 0.967 0.967 0.967 -0.000 -0.000 0.000 3/27000 340.0 0.945 0.945 0.945 -0.000 -0.000 0.000 3/27000 350.0 0.924 0.924 0.924 -0.000 -0.000 0.000 3/27000 360.0 0.905 0.905 0.905 -0.000 -0.000 0.000 3/27000 370.0 0.886 0.886 0.886 -0.000 -0.000 0.000 3/27000 380.0 0.868 0.868 0.868 -0.000 -0.000 0.000 3/27000 390.0 0.851 0.851 0.851 -0.000 -0.000 0.000 3/27000 400.0 0.835 0.835 0.835 -0.000 -0.000 0.000 3/27000 410.0 0.819 0.819 0.819 -0.000 -0.000 0.000 3/27000 420.0 0.804 0.804 0.804 -0.000 -0.000 0.000 3/27000 430.0 0.789 0.789 0.789 -0.000 -0.000 0.000 3/27000 440.0 0.775 0.775 0.775 -0.000 -0.000 0.000 3/27000 450.0 0.762 0.762 0.762 -0.000 -0.000 0.000 3/27000 460.0 0.749 0.749 0.749 -0.000 -0.000 0.000 3/27000 470.0 0.736 0.736 0.736 -0.000 -0.000 0.000 3/27000 480.0 0.724 0.724 0.724 -0.000 -0.000 0.000 3/27000 490.0 0.713 0.713 0.713 -0.000 -0.000 0.000 3/27000 500.0 0.701 0.701 0.701 -0.000 -0.000 0.000 3/27000 510.0 0.690 0.690 0.690 -0.000 -0.000 0.000 3/27000 520.0 0.680 0.680 0.680 -0.000 -0.000 0.000 3/27000 530.0 0.669 0.669 0.669 -0.000 -0.000 0.000 3/27000 540.0 0.659 0.659 0.659 -0.000 -0.000 0.000 3/27000 550.0 0.650 0.650 0.650 -0.000 -0.000 0.000 3/27000 560.0 0.640 0.640 0.640 -0.000 -0.000 0.000 3/27000 570.0 0.631 0.631 0.631 -0.000 -0.000 0.000 3/27000 580.0 0.622 0.622 0.622 -0.000 -0.000 0.000 3/27000 590.0 0.614 0.614 0.614 -0.000 -0.000 0.000 3/27000 600.0 0.605 0.605 0.605 -0.000 -0.000 0.000 3/27000 610.0 0.597 0.597 0.597 -0.000 -0.000 0.000 3/27000 620.0 0.589 0.589 0.589 -0.000 -0.000 0.000 3/27000 630.0 0.582 0.582 0.582 -0.000 -0.000 0.000 3/27000 640.0 0.574 0.574 0.574 -0.000 -0.000 0.000 3/27000 650.0 0.567 0.567 0.567 -0.000 -0.000 0.000 3/27000 660.0 0.560 0.560 0.560 -0.000 -0.000 0.000 3/27000 670.0 0.553 0.553 0.553 -0.000 -0.000 0.000 3/27000 680.0 0.546 0.546 0.546 -0.000 -0.000 0.000 3/27000 690.0 0.539 0.539 0.539 -0.000 -0.000 0.000 3/27000 700.0 0.533 0.533 0.533 -0.000 -0.000 0.000 3/27000 710.0 0.527 0.527 0.527 -0.000 -0.000 0.000 3/27000 720.0 0.520 0.520 0.520 -0.000 -0.000 0.000 3/27000 730.0 0.514 0.514 0.514 -0.000 -0.000 0.000 3/27000 740.0 0.509 0.509 0.509 -0.000 -0.000 0.000 3/27000 750.0 0.503 0.503 0.503 -0.000 -0.000 0.000 3/27000 760.0 0.497 0.497 0.497 -0.000 -0.000 0.000 3/27000 770.0 0.492 0.492 0.492 -0.000 -0.000 0.000 3/27000 780.0 0.486 0.486 0.486 -0.000 -0.000 0.000 3/27000 790.0 0.481 0.481 0.481 -0.000 -0.000 0.000 3/27000 800.0 0.476 0.476 0.476 -0.000 -0.000 0.000 3/27000 810.0 0.471 0.471 0.471 -0.000 -0.000 0.000 3/27000 820.0 0.466 0.466 0.466 -0.000 -0.000 0.000 3/27000 830.0 0.461 0.461 0.461 -0.000 -0.000 0.000 3/27000 840.0 0.457 0.457 0.457 -0.000 -0.000 0.000 3/27000 850.0 0.452 0.452 0.452 -0.000 -0.000 0.000 3/27000 860.0 0.447 0.447 0.447 -0.000 -0.000 0.000 3/27000 870.0 0.443 0.443 0.443 -0.000 -0.000 0.000 3/27000 880.0 0.439 0.439 0.439 -0.000 -0.000 0.000 3/27000 890.0 0.434 0.434 0.434 -0.000 -0.000 0.000 3/27000 900.0 0.430 0.430 0.430 -0.000 -0.000 0.000 3/27000 910.0 0.426 0.426 0.426 -0.000 -0.000 0.000 3/27000 920.0 0.422 0.422 0.422 -0.000 -0.000 0.000 3/27000 930.0 0.418 0.418 0.418 -0.000 -0.000 0.000 3/27000 940.0 0.414 0.414 0.414 -0.000 -0.000 0.000 3/27000 950.0 0.410 0.410 0.410 -0.000 -0.000 0.000 3/27000 960.0 0.407 0.407 0.407 -0.000 -0.000 0.000 3/27000 970.0 0.403 0.403 0.403 -0.000 -0.000 0.000 3/27000 980.0 0.399 0.399 0.399 -0.000 -0.000 0.000 3/27000 990.0 0.396 0.396 0.396 -0.000 -0.000 0.000 3/27000 1000.0 0.392 0.392 0.392 -0.000 -0.000 0.000 3/27000 Thermal conductivity related properties were written into "kappa-m101010.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:59:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|