----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:43:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.222655250000000 4.222655250000000 b 4.222655250000000 0.000000000000000 4.222655250000000 c 4.222655250000000 4.222655250000000 0.000000000000000 Atomic positions (fractional): *1 F 0.79742536915620 0.20257463084380 0.20257463084380 18.998 2 F 0.20257463084380 0.79742536915620 0.20257463084380 18.998 3 F 0.79742536915620 0.20257463084380 0.79742536915620 18.998 4 F 0.20257463084380 0.79742536915620 0.79742536915620 18.998 5 F 0.20257463084380 0.20257463084380 0.79742536915620 18.998 6 F 0.79742536915620 0.79742536915620 0.20257463084380 18.998 *7 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 *8 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 9 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.445310500000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.445310500000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.445310500000000 Atomic positions (fractional): *1 F 0.20257463084380 0.00000000000000 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.70257463084380 0.00000000000000 18.998 > 2 3 F 0.50000000000000 0.29742536915620 0.00000000000000 18.998 > 3 4 F 0.79742536915620 0.00000000000000 0.00000000000000 18.998 > 4 5 F 0.50000000000000 0.00000000000000 0.70257463084380 18.998 > 5 6 F 0.00000000000000 0.00000000000000 0.79742536915620 18.998 > 6 7 F 0.20257463084380 0.50000000000000 0.50000000000000 18.998 > 1 8 F 0.50000000000000 0.20257463084380 0.50000000000000 18.998 > 2 9 F 0.50000000000000 0.79742536915620 0.50000000000000 18.998 > 3 10 F 0.79742536915620 0.50000000000000 0.50000000000000 18.998 > 4 11 F 0.50000000000000 0.50000000000000 0.20257463084380 18.998 > 5 12 F 0.00000000000000 0.50000000000000 0.29742536915620 18.998 > 6 13 F 0.70257463084380 0.00000000000000 0.50000000000000 18.998 > 1 14 F 0.00000000000000 0.70257463084380 0.50000000000000 18.998 > 2 15 F 0.00000000000000 0.29742536915620 0.50000000000000 18.998 > 3 16 F 0.29742536915620 0.00000000000000 0.50000000000000 18.998 > 4 17 F 0.00000000000000 0.00000000000000 0.20257463084380 18.998 > 5 18 F 0.50000000000000 0.00000000000000 0.29742536915620 18.998 > 6 19 F 0.70257463084380 0.50000000000000 0.00000000000000 18.998 > 1 20 F 0.00000000000000 0.20257463084380 0.00000000000000 18.998 > 2 21 F 0.00000000000000 0.79742536915620 0.00000000000000 18.998 > 3 22 F 0.29742536915620 0.50000000000000 0.00000000000000 18.998 > 4 23 F 0.00000000000000 0.50000000000000 0.70257463084380 18.998 > 5 24 F 0.50000000000000 0.50000000000000 0.79742536915620 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 Rb 0.25000000000000 0.25000000000000 0.75000000000000 85.468 > 8 30 Rb 0.25000000000000 0.75000000000000 0.75000000000000 85.468 > 9 31 Rb 0.25000000000000 0.75000000000000 0.25000000000000 85.468 > 8 32 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 > 9 33 Rb 0.75000000000000 0.25000000000000 0.25000000000000 85.468 > 8 34 Rb 0.75000000000000 0.75000000000000 0.25000000000000 85.468 > 9 35 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 > 8 36 Rb 0.75000000000000 0.25000000000000 0.75000000000000 85.468 > 9 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.445310500000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.445310500000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.445310500000000 Atomic positions (fractional): *1 F 0.20257463084380 0.00000000000000 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.70257463084380 0.00000000000000 18.998 > 2 3 F 0.50000000000000 0.29742536915620 0.00000000000000 18.998 > 3 4 F 0.79742536915620 0.00000000000000 0.00000000000000 18.998 > 4 5 F 0.50000000000000 0.00000000000000 0.70257463084380 18.998 > 5 6 F 0.00000000000000 0.00000000000000 0.79742536915620 18.998 > 6 7 F 0.20257463084380 0.50000000000000 0.50000000000000 18.998 > 1 8 F 0.50000000000000 0.20257463084380 0.50000000000000 18.998 > 2 9 F 0.50000000000000 0.79742536915620 0.50000000000000 18.998 > 3 10 F 0.79742536915620 0.50000000000000 0.50000000000000 18.998 > 4 11 F 0.50000000000000 0.50000000000000 0.20257463084380 18.998 > 5 12 F 0.00000000000000 0.50000000000000 0.29742536915620 18.998 > 6 13 F 0.70257463084380 0.00000000000000 0.50000000000000 18.998 > 1 14 F 0.00000000000000 0.70257463084380 0.50000000000000 18.998 > 2 15 F 0.00000000000000 0.29742536915620 0.50000000000000 18.998 > 3 16 F 0.29742536915620 0.00000000000000 0.50000000000000 18.998 > 4 17 F 0.00000000000000 0.00000000000000 0.20257463084380 18.998 > 5 18 F 0.50000000000000 0.00000000000000 0.29742536915620 18.998 > 6 19 F 0.70257463084380 0.50000000000000 0.00000000000000 18.998 > 1 20 F 0.00000000000000 0.20257463084380 0.00000000000000 18.998 > 2 21 F 0.00000000000000 0.79742536915620 0.00000000000000 18.998 > 3 22 F 0.29742536915620 0.50000000000000 0.00000000000000 18.998 > 4 23 F 0.00000000000000 0.50000000000000 0.70257463084380 18.998 > 5 24 F 0.50000000000000 0.50000000000000 0.79742536915620 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 Rb 0.25000000000000 0.25000000000000 0.75000000000000 85.468 > 8 30 Rb 0.25000000000000 0.75000000000000 0.75000000000000 85.468 > 9 31 Rb 0.25000000000000 0.75000000000000 0.25000000000000 85.468 > 8 32 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 > 9 33 Rb 0.75000000000000 0.25000000000000 0.25000000000000 85.468 > 8 34 Rb 0.75000000000000 0.75000000000000 0.25000000000000 85.468 > 9 35 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 > 8 36 Rb 0.75000000000000 0.25000000000000 0.75000000000000 85.468 > 9 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 1.9478930 0.0000000 0.0000000 0.0000000 1.9478930 0.0000000 0.0000000 0.0000000 1.9478930 -------------------------- Born effective charges -------------------------- 1 F -1.1511513 0.0000000 0.0000000 0.0000000 -0.8211727 0.0000000 0.0000000 0.0000000 -0.8211727 2 F -0.8211727 0.0000000 0.0000000 0.0000000 -1.1511513 0.0000000 0.0000000 0.0000000 -0.8211727 3 F -0.8211727 0.0000000 0.0000000 0.0000000 -1.1511513 0.0000000 0.0000000 0.0000000 -0.8211727 4 F -1.1511513 0.0000000 0.0000000 0.0000000 -0.8211727 0.0000000 0.0000000 0.0000000 -0.8211727 5 F -0.8211727 0.0000000 0.0000000 0.0000000 -0.8211727 0.0000000 0.0000000 0.0000000 -1.1511513 6 F -0.8211727 0.0000000 0.0000000 0.0000000 -0.8211727 0.0000000 0.0000000 0.0000000 -1.1511513 7 Si 3.1281041 0.0000000 0.0000000 0.0000000 3.1281041 0.0000000 0.0000000 0.0000000 3.1281041 8 Rb 1.2294445 0.0000000 0.0000000 0.0000000 1.2294445 0.0000000 0.0000000 0.0000000 1.2294445 9 Rb 1.2294445 0.0000000 0.0000000 0.0000000 1.2294445 0.0000000 0.0000000 0.0000000 1.2294445 ---------------------------------------------------------------------------- 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): 0.000 Solver_block: 80 / 80 - Time: 0.005 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.006 --------------------------------- 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 23:43:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:43:06]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.222655250000000 4.222655250000000 b 4.222655250000000 0.000000000000000 4.222655250000000 c 4.222655250000000 4.222655250000000 0.000000000000000 Atomic positions (fractional): 1 F 0.79742536915620 0.20257463084380 0.20257463084380 18.998 2 F 0.20257463084380 0.79742536915620 0.20257463084380 18.998 3 F 0.79742536915620 0.20257463084380 0.79742536915620 18.998 4 F 0.20257463084380 0.79742536915620 0.79742536915620 18.998 5 F 0.20257463084380 0.20257463084380 0.79742536915620 18.998 6 F 0.79742536915620 0.79742536915620 0.20257463084380 18.998 7 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 8 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 9 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.445310500000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.445310500000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.445310500000000 Atomic positions (fractional): 1 F 0.20257463084380 0.00000000000000 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.70257463084380 0.00000000000000 18.998 > 2 3 F 0.50000000000000 0.29742536915620 0.00000000000000 18.998 > 3 4 F 0.79742536915620 0.00000000000000 0.00000000000000 18.998 > 4 5 F 0.50000000000000 0.00000000000000 0.70257463084380 18.998 > 5 6 F 0.00000000000000 0.00000000000000 0.79742536915620 18.998 > 6 7 F 0.20257463084380 0.50000000000000 0.50000000000000 18.998 > 1 8 F 0.50000000000000 0.20257463084380 0.50000000000000 18.998 > 2 9 F 0.50000000000000 0.79742536915620 0.50000000000000 18.998 > 3 10 F 0.79742536915620 0.50000000000000 0.50000000000000 18.998 > 4 11 F 0.50000000000000 0.50000000000000 0.20257463084380 18.998 > 5 12 F 0.00000000000000 0.50000000000000 0.29742536915620 18.998 > 6 13 F 0.70257463084380 0.00000000000000 0.50000000000000 18.998 > 1 14 F 0.00000000000000 0.70257463084380 0.50000000000000 18.998 > 2 15 F 0.00000000000000 0.29742536915620 0.50000000000000 18.998 > 3 16 F 0.29742536915620 0.00000000000000 0.50000000000000 18.998 > 4 17 F 0.00000000000000 0.00000000000000 0.20257463084380 18.998 > 5 18 F 0.50000000000000 0.00000000000000 0.29742536915620 18.998 > 6 19 F 0.70257463084380 0.50000000000000 0.00000000000000 18.998 > 1 20 F 0.00000000000000 0.20257463084380 0.00000000000000 18.998 > 2 21 F 0.00000000000000 0.79742536915620 0.00000000000000 18.998 > 3 22 F 0.29742536915620 0.50000000000000 0.00000000000000 18.998 > 4 23 F 0.00000000000000 0.50000000000000 0.70257463084380 18.998 > 5 24 F 0.50000000000000 0.50000000000000 0.79742536915620 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 Rb 0.25000000000000 0.25000000000000 0.75000000000000 85.468 > 29 30 Rb 0.25000000000000 0.75000000000000 0.75000000000000 85.468 > 30 31 Rb 0.25000000000000 0.75000000000000 0.25000000000000 85.468 > 29 32 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 > 30 33 Rb 0.75000000000000 0.25000000000000 0.25000000000000 85.468 > 29 34 Rb 0.75000000000000 0.75000000000000 0.25000000000000 85.468 > 30 35 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 > 29 36 Rb 0.75000000000000 0.25000000000000 0.75000000000000 85.468 > 30 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 1.9478930 0.0000000 0.0000000 0.0000000 1.9478930 0.0000000 0.0000000 0.0000000 1.9478930 -------------------------- Born effective charges -------------------------- 1 F -1.1511513 0.0000000 0.0000000 0.0000000 -0.8211727 0.0000000 0.0000000 0.0000000 -0.8211727 2 F -0.8211727 0.0000000 0.0000000 0.0000000 -1.1511513 0.0000000 0.0000000 0.0000000 -0.8211727 3 F -0.8211727 0.0000000 0.0000000 0.0000000 -1.1511513 0.0000000 0.0000000 0.0000000 -0.8211727 4 F -1.1511513 0.0000000 0.0000000 0.0000000 -0.8211727 0.0000000 0.0000000 0.0000000 -0.8211727 5 F -0.8211727 0.0000000 0.0000000 0.0000000 -0.8211727 0.0000000 0.0000000 0.0000000 -1.1511513 6 F -0.8211727 0.0000000 0.0000000 0.0000000 -0.8211727 0.0000000 0.0000000 0.0000000 -1.1511513 7 Si 3.1281041 0.0000000 0.0000000 0.0000000 3.1281041 0.0000000 0.0000000 0.0000000 3.1281041 8 Rb 1.2294445 0.0000000 0.0000000 0.0000000 1.2294445 0.0000000 0.0000000 0.0000000 1.2294445 9 Rb 1.2294445 0.0000000 0.0000000 0.0000000 1.2294445 0.0000000 0.0000000 0.0000000 1.2294445 ---------------------------------------------------------------------------- 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: -0.00000034 (xxx) -0.00000034 (xxx) -0.00000034 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:43:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:43:07]------------------------- 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 4.222655250000000 4.222655250000000 b 4.222655250000000 0.000000000000000 4.222655250000000 c 4.222655250000000 4.222655250000000 0.000000000000000 Atomic positions (fractional): 1 F 0.79742536915620 0.20257463084380 0.20257463084380 18.998 2 F 0.20257463084380 0.79742536915620 0.20257463084380 18.998 3 F 0.79742536915620 0.20257463084380 0.79742536915620 18.998 4 F 0.20257463084380 0.79742536915620 0.79742536915620 18.998 5 F 0.20257463084380 0.20257463084380 0.79742536915620 18.998 6 F 0.79742536915620 0.79742536915620 0.20257463084380 18.998 7 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 8 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 9 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.445310500000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.445310500000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.445310500000000 Atomic positions (fractional): 1 F 0.20257463084380 0.00000000000000 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.70257463084380 0.00000000000000 18.998 > 2 3 F 0.50000000000000 0.29742536915620 0.00000000000000 18.998 > 3 4 F 0.79742536915620 0.00000000000000 0.00000000000000 18.998 > 4 5 F 0.50000000000000 0.00000000000000 0.70257463084380 18.998 > 5 6 F 0.00000000000000 0.00000000000000 0.79742536915620 18.998 > 6 7 F 0.20257463084380 0.50000000000000 0.50000000000000 18.998 > 1 8 F 0.50000000000000 0.20257463084380 0.50000000000000 18.998 > 2 9 F 0.50000000000000 0.79742536915620 0.50000000000000 18.998 > 3 10 F 0.79742536915620 0.50000000000000 0.50000000000000 18.998 > 4 11 F 0.50000000000000 0.50000000000000 0.20257463084380 18.998 > 5 12 F 0.00000000000000 0.50000000000000 0.29742536915620 18.998 > 6 13 F 0.70257463084380 0.00000000000000 0.50000000000000 18.998 > 1 14 F 0.00000000000000 0.70257463084380 0.50000000000000 18.998 > 2 15 F 0.00000000000000 0.29742536915620 0.50000000000000 18.998 > 3 16 F 0.29742536915620 0.00000000000000 0.50000000000000 18.998 > 4 17 F 0.00000000000000 0.00000000000000 0.20257463084380 18.998 > 5 18 F 0.50000000000000 0.00000000000000 0.29742536915620 18.998 > 6 19 F 0.70257463084380 0.50000000000000 0.00000000000000 18.998 > 1 20 F 0.00000000000000 0.20257463084380 0.00000000000000 18.998 > 2 21 F 0.00000000000000 0.79742536915620 0.00000000000000 18.998 > 3 22 F 0.29742536915620 0.50000000000000 0.00000000000000 18.998 > 4 23 F 0.00000000000000 0.50000000000000 0.70257463084380 18.998 > 5 24 F 0.50000000000000 0.50000000000000 0.79742536915620 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 Rb 0.25000000000000 0.25000000000000 0.75000000000000 85.468 > 29 30 Rb 0.25000000000000 0.75000000000000 0.75000000000000 85.468 > 30 31 Rb 0.25000000000000 0.75000000000000 0.25000000000000 85.468 > 29 32 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 > 30 33 Rb 0.75000000000000 0.25000000000000 0.25000000000000 85.468 > 29 34 Rb 0.75000000000000 0.75000000000000 0.25000000000000 85.468 > 30 35 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 > 29 36 Rb 0.75000000000000 0.25000000000000 0.75000000000000 85.468 > 30 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 1.9478930 0.0000000 0.0000000 0.0000000 1.9478930 0.0000000 0.0000000 0.0000000 1.9478930 -------------------------- Born effective charges -------------------------- 1 F -1.1511513 0.0000000 0.0000000 0.0000000 -0.8211727 0.0000000 0.0000000 0.0000000 -0.8211727 2 F -0.8211727 0.0000000 0.0000000 0.0000000 -1.1511513 0.0000000 0.0000000 0.0000000 -0.8211727 3 F -0.8211727 0.0000000 0.0000000 0.0000000 -1.1511513 0.0000000 0.0000000 0.0000000 -0.8211727 4 F -1.1511513 0.0000000 0.0000000 0.0000000 -0.8211727 0.0000000 0.0000000 0.0000000 -0.8211727 5 F -0.8211727 0.0000000 0.0000000 0.0000000 -0.8211727 0.0000000 0.0000000 0.0000000 -1.1511513 6 F -0.8211727 0.0000000 0.0000000 0.0000000 -0.8211727 0.0000000 0.0000000 0.0000000 -1.1511513 7 Si 3.1281041 0.0000000 0.0000000 0.0000000 3.1281041 0.0000000 0.0000000 0.0000000 3.1281041 8 Rb 1.2294445 0.0000000 0.0000000 0.0000000 1.2294445 0.0000000 0.0000000 0.0000000 1.2294445 9 Rb 1.2294445 0.0000000 0.0000000 0.0000000 1.2294445 0.0000000 0.0000000 0.0000000 1.2294445 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000034 (xxx) -0.00000034 (xxx) -0.00000034 (xxx) 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: 0.78, 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 1.10e-04 1.10e-04 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 2.219 ( 0.000 0.000 0.000) 0.000 2.219 ( 0.000 0.000 0.000) 0.000 2.219 ( 0.000 0.000 0.000) 0.000 2.440 ( 0.000 0.000 0.000) 0.000 2.440 ( 0.000 0.000 0.000) 0.000 2.440 ( 0.000 0.000 0.000) 0.000 3.007 ( 0.000 0.000 0.000) 0.000 3.007 ( 0.000 0.000 0.000) 0.000 3.007 ( 0.000 0.000 0.000) 0.000 7.487 ( 0.000 0.000 0.000) 0.000 7.487 ( 0.000 0.000 0.000) 0.000 7.487 ( 0.000 0.000 0.000) 0.000 11.329 ( 0.000 0.000 0.000) 0.000 11.329 ( 0.000 0.000 0.000) 0.000 11.329 ( 0.000 0.000 0.000) 0.000 13.450 ( 0.000 0.000 0.000) 0.000 13.450 ( 0.000 0.000 0.000) 0.000 13.450 ( 0.000 0.000 0.000) 0.000 14.019 ( 0.000 0.000 0.000) 0.000 14.019 ( 0.000 0.000 0.000) 0.000 18.605 ( 0.000 0.000 0.000) 0.000 21.491 ( 0.000 0.000 0.000) 0.000 21.491 ( 0.000 0.000 0.000) 0.000 21.491 ( 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 1.10e-04 1.10e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.369 ( -10.239 10.239 10.239) 17.734 0.369 ( -10.239 10.239 10.239) 17.734 0.566 ( -15.999 15.999 15.999) 27.712 2.243 ( -1.298 1.298 1.298) 2.247 2.247 ( -1.458 1.458 1.458) 2.526 2.247 ( -1.458 1.458 1.458) 2.526 2.430 ( 0.542 -0.542 -0.542) 0.938 2.430 ( 0.542 -0.542 -0.542) 0.938 2.441 ( -0.054 0.054 0.054) 0.093 3.018 ( -0.638 0.638 0.638) 1.105 3.018 ( -0.638 0.638 0.638) 1.105 4.300 ( 3.717 -3.717 -3.717) 6.438 7.489 ( -0.149 0.149 0.149) 0.258 7.492 ( -0.300 0.300 0.300) 0.519 7.492 ( -0.300 0.300 0.300) 0.519 11.326 ( 0.148 -0.148 -0.148) 0.257 11.326 ( 0.148 -0.148 -0.148) 0.257 11.361 ( -1.742 1.742 1.742) 3.018 13.442 ( 0.389 -0.389 -0.389) 0.674 13.442 ( 0.389 -0.389 -0.389) 0.674 13.811 ( 0.029 -0.029 -0.029) 0.051 14.030 ( -0.625 0.625 0.625) 1.082 14.030 ( -0.625 0.625 0.625) 1.082 18.603 ( 0.102 -0.102 -0.102) 0.177 21.484 ( 0.355 -0.355 -0.355) 0.615 21.484 ( 0.355 -0.355 -0.355) 0.615 23.262 ( 1.308 -1.308 -1.308) 2.266 ======================= 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 1.10e-04 1.10e-04 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.721 ( -9.512 9.512 9.512) 16.475 0.721 ( -9.512 9.512 9.512) 16.475 1.137 ( -16.137 16.137 16.137) 27.950 2.294 ( -0.458 0.458 0.458) 0.794 2.294 ( -0.458 0.458 0.458) 0.794 2.304 ( -2.047 2.047 2.047) 3.545 2.420 ( -0.564 0.564 0.564) 0.977 2.420 ( -0.564 0.564 0.564) 0.977 2.444 ( -0.108 0.108 0.108) 0.187 3.049 ( -1.014 1.014 1.014) 1.757 3.049 ( -1.014 1.014 1.014) 1.757 4.106 ( 7.177 -7.177 -7.177) 12.431 7.497 ( -0.240 0.240 0.240) 0.416 7.506 ( -0.476 0.476 0.476) 0.825 7.506 ( -0.476 0.476 0.476) 0.825 11.318 ( 0.264 -0.264 -0.264) 0.457 11.318 ( 0.264 -0.264 -0.264) 0.457 11.445 ( -2.850 2.850 2.850) 4.936 13.427 ( 0.425 -0.425 -0.425) 0.736 13.427 ( 0.425 -0.425 -0.425) 0.736 13.809 ( 0.077 -0.077 -0.077) 0.133 14.058 ( -0.856 0.856 0.856) 1.483 14.058 ( -0.856 0.856 0.856) 1.483 18.598 ( 0.173 -0.173 -0.173) 0.299 21.467 ( 0.588 -0.588 -0.588) 1.019 21.467 ( 0.588 -0.588 -0.588) 1.019 23.199 ( 2.127 -2.127 -2.127) 3.684 ======================= 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 1.10e-04 1.10e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.035 ( -8.005 8.005 8.005) 13.865 1.035 ( -8.005 8.005 8.005) 13.865 1.708 ( -15.839 15.839 15.839) 27.434 2.261 ( 1.921 -1.921 -1.921) 3.328 2.261 ( 1.921 -1.921 -1.921) 3.328 2.379 ( -1.987 1.987 1.987) 3.442 2.450 ( -0.281 0.281 0.281) 0.486 2.478 ( -2.133 2.133 2.133) 3.695 2.478 ( -2.133 2.133 2.133) 3.695 3.086 ( -1.004 1.004 1.004) 1.739 3.086 ( -1.004 1.004 1.004) 1.739 3.797 ( 10.118 -10.118 -10.118) 17.525 7.505 ( -0.239 0.239 0.239) 0.413 7.524 ( -0.464 0.464 0.464) 0.804 7.524 ( -0.464 0.464 0.464) 0.804 11.308 ( 0.290 -0.290 -0.290) 0.502 11.308 ( 0.290 -0.290 -0.290) 0.502 11.550 ( -2.895 2.895 2.895) 5.015 13.415 ( 0.217 -0.217 -0.217) 0.376 13.415 ( 0.217 -0.217 -0.217) 0.376 13.806 ( 0.120 -0.120 -0.120) 0.207 14.087 ( -0.706 0.706 0.706) 1.223 14.087 ( -0.706 0.706 0.706) 1.223 18.592 ( 0.182 -0.182 -0.182) 0.316 21.445 ( 0.604 -0.604 -0.604) 1.047 21.445 ( 0.604 -0.604 -0.604) 1.047 23.121 ( 2.140 -2.140 -2.140) 3.707 ======================= 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 1.10e-04 1.10e-04 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.274 ( -5.093 5.093 5.093) 8.822 1.274 ( -5.093 5.093 5.093) 8.822 2.185 ( 2.000 -2.000 -2.000) 3.464 2.185 ( 2.000 -2.000 -2.000) 3.464 2.231 ( -12.020 12.020 12.020) 20.820 2.437 ( -1.201 1.201 1.201) 2.080 2.485 ( -2.921 2.921 2.921) 5.059 2.544 ( -1.394 1.394 1.394) 2.415 2.544 ( -1.394 1.394 1.394) 2.415 3.116 ( -0.620 0.620 0.620) 1.074 3.116 ( -0.620 0.620 0.620) 1.074 3.399 ( 11.941 -11.941 -11.941) 20.682 7.512 ( -0.147 0.147 0.147) 0.254 7.537 ( -0.281 0.281 0.281) 0.486 7.537 ( -0.281 0.281 0.281) 0.486 11.299 ( 0.190 -0.190 -0.190) 0.330 11.299 ( 0.190 -0.190 -0.190) 0.330 11.637 ( -1.817 1.817 1.817) 3.146 13.411 ( 0.045 -0.045 -0.045) 0.078 13.411 ( 0.045 -0.045 -0.045) 0.078 13.802 ( 0.099 -0.099 -0.099) 0.171 14.106 ( -0.375 0.375 0.375) 0.649 14.106 ( -0.375 0.375 0.375) 0.649 18.586 ( 0.118 -0.118 -0.118) 0.204 21.427 ( 0.382 -0.382 -0.382) 0.661 21.427 ( 0.382 -0.382 -0.382) 0.661 23.057 ( 1.330 -1.330 -1.330) 2.303 ======================= 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 1.10e-04 1.10e-04 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.370 ( -0.000 0.000 0.000) 0.000 1.370 ( -0.000 0.000 0.000) 0.000 2.144 ( -0.000 0.000 0.000) 0.000 2.144 ( -0.000 0.000 0.000) 0.000 2.392 ( -0.000 0.000 0.000) 0.000 2.459 ( -0.000 0.000 0.000) 0.000 2.570 ( -0.000 0.000 0.000) 0.000 2.570 ( -0.000 0.000 0.000) 0.000 2.711 ( -0.000 0.000 0.000) 0.000 3.065 ( -0.000 0.000 0.000) 0.000 3.127 ( -0.000 0.000 0.000) 0.000 3.127 ( -0.000 0.000 0.000) 0.000 7.515 ( -0.000 0.000 0.000) 0.000 7.543 ( -0.000 0.000 0.000) 0.000 7.543 ( -0.000 0.000 0.000) 0.000 11.296 ( -0.000 0.000 0.000) 0.000 11.296 ( -0.000 0.000 0.000) 0.000 11.670 ( -0.000 0.000 0.000) 0.000 13.410 ( -0.000 0.000 0.000) 0.000 13.410 ( -0.000 0.000 0.000) 0.000 13.800 ( -0.000 0.000 0.000) 0.000 14.113 ( -0.000 0.000 0.000) 0.000 14.113 ( -0.000 0.000 0.000) 0.000 18.584 ( -0.000 0.000 0.000) 0.000 21.420 ( -0.000 0.000 0.000) 0.000 21.420 ( -0.000 0.000 0.000) 0.000 23.033 ( -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 1.10e-04 1.10e-04 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.343 ( 0.000 -0.000 14.846) 14.846 0.343 ( 0.000 -0.000 14.846) 14.846 0.745 ( 0.000 -0.000 30.938) 30.938 2.228 ( 0.000 -0.000 0.712) 0.712 2.269 ( 0.000 -0.000 3.986) 3.986 2.269 ( 0.000 -0.000 3.986) 3.986 2.397 ( -0.000 0.000 -3.586) 3.586 2.435 ( -0.000 0.000 -0.539) 0.539 2.435 ( -0.000 0.000 -0.539) 0.539 3.003 ( -0.000 0.000 -0.235) 0.235 3.003 ( -0.000 0.000 -0.235) 0.235 4.317 ( -0.000 0.000 -4.183) 4.183 7.491 ( 0.000 -0.000 0.375) 0.375 7.491 ( 0.000 -0.000 0.375) 0.375 7.497 ( 0.000 -0.000 0.831) 0.831 11.325 ( -0.000 0.000 -0.321) 0.321 11.325 ( -0.000 0.000 -0.321) 0.321 11.351 ( 0.000 -0.000 1.803) 1.803 13.453 ( 0.000 -0.000 0.224) 0.224 13.453 ( 0.000 -0.000 0.224) 0.224 13.815 ( 0.000 -0.000 0.265) 0.265 14.015 ( -0.000 0.000 -0.315) 0.315 14.073 ( 0.000 -0.000 4.528) 4.528 18.603 ( -0.000 0.000 -0.188) 0.188 21.495 ( 0.000 -0.000 0.337) 0.337 21.495 ( 0.000 -0.000 0.337) 0.337 23.213 ( -0.000 0.000 -6.121) 6.121 ======================= 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 1.10e-04 1.10e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.606 ( -6.575 6.575 12.620) 15.675 0.664 ( -9.691 9.691 13.090) 18.952 1.157 ( -4.797 4.797 27.859) 28.673 2.258 ( -1.528 1.528 0.741) 2.285 2.307 ( 0.789 -0.789 -0.112) 1.122 2.327 ( -0.324 0.324 4.104) 4.130 2.372 ( -1.683 1.683 -0.301) 2.398 2.425 ( 0.019 -0.019 -0.165) 0.167 2.444 ( -0.968 0.968 -0.433) 1.435 3.013 ( -0.999 0.999 -0.213) 1.429 3.024 ( -1.729 1.729 -0.603) 2.519 4.184 ( 5.547 -5.547 -6.315) 10.071 7.498 ( -0.081 0.081 0.545) 0.557 7.501 ( -0.320 0.320 0.560) 0.720 7.511 ( -0.166 0.166 1.079) 1.104 11.318 ( 0.127 -0.127 -0.506) 0.537 11.332 ( -0.078 0.078 0.066) 0.129 11.395 ( -2.216 2.216 1.718) 3.574 13.441 ( 1.013 -1.013 0.646) 1.571 13.449 ( 0.552 -0.552 0.427) 0.890 13.814 ( 0.306 -0.306 0.212) 0.482 14.022 ( -0.969 0.969 -0.474) 1.450 14.121 ( 1.191 -1.191 6.023) 6.254 18.599 ( 0.095 -0.095 -0.236) 0.271 21.486 ( 1.006 -1.006 0.842) 1.653 21.491 ( 0.658 -0.658 0.455) 1.036 23.140 ( -0.923 0.923 -8.564) 8.663 ======================= 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 1.10e-04 1.10e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.912 ( -7.487 7.487 10.277) 14.756 1.036 ( -7.721 7.721 13.479) 17.347 1.621 ( -9.037 9.037 22.258) 25.666 2.243 ( 0.869 -0.869 -5.078) 5.224 2.283 ( 0.529 -0.529 -0.639) 0.984 2.364 ( -1.096 1.096 1.125) 1.915 2.446 ( -1.563 1.563 3.437) 4.087 2.462 ( -1.455 1.455 2.853) 3.518 2.465 ( -1.047 1.047 0.377) 1.527 3.043 ( -1.620 1.620 0.023) 2.291 3.057 ( -1.952 1.952 -1.563) 3.172 3.920 ( 9.192 -9.192 -8.413) 15.485 7.507 ( -0.085 0.085 0.616) 0.627 7.517 ( -0.430 0.430 0.676) 0.910 7.528 ( -0.171 0.171 1.052) 1.080 11.308 ( 0.166 -0.166 -0.608) 0.651 11.328 ( 0.678 -0.678 0.648) 1.157 11.484 ( -3.728 3.728 0.756) 5.326 13.430 ( 0.902 -0.902 1.428) 1.916 13.440 ( 0.741 -0.741 0.632) 1.224 13.806 ( 0.297 -0.297 -0.233) 0.481 14.046 ( -1.450 1.450 -0.579) 2.131 14.158 ( 1.880 -1.880 6.172) 6.720 18.593 ( 0.147 -0.147 -0.228) 0.309 21.475 ( 1.303 -1.303 2.093) 2.788 21.475 ( 1.117 -1.117 0.464) 1.647 23.053 ( -1.156 1.156 -9.911) 10.045 ======================= 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 1.10e-04 1.10e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.188 ( -6.156 6.156 8.283) 12.017 1.325 ( -3.080 3.080 12.728) 13.453 2.047 ( -6.707 6.707 4.548) 10.519 2.215 ( -4.596 4.596 6.067) 8.892 2.225 ( 2.366 -2.366 -1.899) 3.847 2.415 ( -1.960 1.960 0.321) 2.791 2.482 ( 0.224 -0.224 2.394) 2.415 2.527 ( -1.170 1.170 2.086) 2.663 2.530 ( -1.954 1.954 2.210) 3.538 3.071 ( -1.743 1.743 -3.910) 4.622 3.086 ( -1.580 1.580 0.524) 2.295 3.564 ( 11.724 -11.724 -8.931) 18.832 7.515 ( -0.003 0.003 0.569) 0.569 7.535 ( -0.307 0.307 0.687) 0.812 7.541 ( -0.036 0.036 0.756) 0.757 11.298 ( 0.080 -0.080 -0.537) 0.549 11.318 ( 0.812 -0.812 0.892) 1.455 11.574 ( -3.534 3.534 -0.732) 5.051 13.429 ( 0.710 -0.710 0.547) 1.144 13.433 ( 0.825 -0.825 2.451) 2.714 13.795 ( 0.043 -0.043 -0.802) 0.804 14.074 ( -1.425 1.425 -0.444) 2.064 14.176 ( 2.428 -2.428 5.406) 6.404 18.587 ( 0.127 -0.127 -0.160) 0.241 21.452 ( 1.187 -1.187 0.371) 1.719 21.475 ( 1.753 -1.753 4.031) 4.732 22.970 ( -2.223 2.223 -10.329) 10.797 ======================= 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 1.10e-04 1.10e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.377 ( -2.144 2.144 5.813) 6.556 1.454 ( 2.832 -2.832 7.345) 8.366 2.061 ( -2.556 2.556 -5.375) 6.478 2.152 ( 1.380 -1.380 -1.736) 2.612 2.451 ( -1.014 1.014 -0.438) 1.499 2.469 ( 1.212 -1.212 6.639) 6.857 2.539 ( -3.108 3.108 -0.051) 4.396 2.557 ( -0.285 0.285 0.030) 0.404 2.654 ( -5.534 5.534 6.964) 10.476 3.026 ( -0.524 0.524 -7.789) 7.824 3.124 ( -0.796 0.796 0.981) 1.493 3.219 ( 8.300 -8.300 -2.454) 11.991 7.520 ( 0.139 -0.139 0.435) 0.477 7.546 ( 0.167 -0.167 0.300) 0.382 7.546 ( -0.004 0.004 0.595) 0.595 11.293 ( -0.092 0.092 -0.315) 0.340 11.312 ( 0.688 -0.688 1.184) 1.532 11.624 ( -2.228 2.228 -2.688) 4.142 13.418 ( 0.580 -0.580 0.135) 0.831 13.445 ( 1.077 -1.077 3.251) 3.590 13.787 ( -0.372 0.372 -1.144) 1.259 14.100 ( -0.988 0.988 -0.078) 1.399 14.171 ( 2.686 -2.686 4.072) 5.569 18.584 ( 0.037 -0.037 -0.049) 0.071 21.431 ( 0.826 -0.826 0.220) 1.189 21.486 ( 2.302 -2.302 5.859) 6.703 22.924 ( -3.968 3.968 -9.654) 11.166 ======================= 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 1.10e-04 1.10e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.364 ( 7.469 -7.469 -0.575) 10.579 1.400 ( 4.437 -4.437 2.196) 6.648 2.097 ( -3.425 3.425 -2.330) 5.375 2.144 ( -1.681 1.681 -0.024) 2.378 2.432 ( 9.491 -9.491 -2.195) 13.600 2.450 ( 0.474 -0.474 -0.815) 1.055 2.526 ( 3.986 -3.986 -4.125) 6.985 2.541 ( 0.655 -0.655 -1.893) 2.107 2.564 ( 1.212 -1.212 -1.945) 2.593 3.076 ( -0.383 0.383 -2.655) 2.710 3.142 ( 0.382 -0.382 1.052) 1.183 3.270 ( -10.476 10.476 10.151) 17.959 7.519 ( 0.293 -0.293 0.272) 0.496 7.541 ( 0.358 -0.358 -0.145) 0.526 7.548 ( 0.372 -0.372 0.421) 0.674 11.295 ( -0.266 0.266 -0.064) 0.381 11.315 ( 0.523 -0.523 1.653) 1.811 11.613 ( -0.453 0.453 -4.471) 4.517 13.406 ( 0.309 -0.309 -0.299) 0.529 13.456 ( 1.396 -1.396 3.380) 3.914 13.787 ( -0.696 0.696 -1.019) 1.417 14.117 ( -0.244 0.244 0.278) 0.443 14.147 ( 2.573 -2.573 2.539) 4.437 18.585 ( -0.084 0.084 0.058) 0.133 21.421 ( 0.177 -0.177 0.065) 0.259 21.502 ( 2.624 -2.624 6.543) 7.522 22.934 ( -5.589 5.589 -7.794) 11.101 ======================= 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 1.10e-04 1.10e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.122 ( 9.593 -9.593 -5.065) 14.481 1.238 ( 9.385 -9.385 -0.492) 13.281 1.926 ( 14.732 -14.732 -10.184) 23.190 2.213 ( -2.962 2.962 1.096) 4.330 2.227 ( -1.916 1.916 -0.551) 2.766 2.412 ( 1.893 -1.893 -0.610) 2.746 2.476 ( 2.010 -2.010 0.441) 2.876 2.486 ( 1.458 -1.458 -2.926) 3.580 2.527 ( 2.059 -2.059 0.720) 3.000 3.036 ( -0.319 0.319 -4.086) 4.110 3.131 ( 1.412 -1.412 0.754) 2.134 3.661 ( -11.394 11.394 8.808) 18.363 7.513 ( 0.406 -0.406 0.143) 0.592 7.527 ( 0.477 -0.477 -0.418) 0.794 7.539 ( 0.686 -0.686 0.207) 0.992 11.303 ( -0.368 0.368 0.087) 0.528 11.326 ( 0.504 -0.504 2.251) 2.361 11.545 ( 1.032 -1.032 -5.382) 5.576 13.399 ( -0.141 0.141 -0.439) 0.482 13.460 ( 1.346 -1.346 2.825) 3.406 13.795 ( -0.687 0.687 -0.567) 1.125 14.112 ( 2.198 -2.198 1.195) 3.331 14.116 ( 0.621 -0.621 0.394) 0.962 18.589 ( -0.180 0.180 0.110) 0.277 21.425 ( -0.493 0.493 -0.046) 0.699 21.514 ( 2.432 -2.432 5.549) 6.529 22.999 ( -6.248 6.248 -5.135) 10.219 ======================= 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 1.10e-04 1.10e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.809 ( 10.771 -10.771 -6.259) 16.468 0.969 ( 12.062 -12.062 -1.271) 17.106 1.427 ( 17.904 -17.904 -6.534) 26.149 2.280 ( -1.785 1.785 -0.171) 2.530 2.281 ( -1.311 1.311 0.230) 1.868 2.359 ( 2.233 -2.233 0.861) 3.274 2.413 ( 1.406 -1.406 -2.789) 3.425 2.417 ( 1.873 -1.873 -1.382) 2.988 2.494 ( 1.902 -1.902 1.495) 3.078 3.003 ( -0.597 0.597 -2.992) 3.109 3.097 ( 1.916 -1.916 0.331) 2.729 3.992 ( -9.299 9.299 5.046) 14.086 7.504 ( 0.434 -0.434 0.089) 0.620 7.510 ( 0.487 -0.487 -0.414) 0.804 7.522 ( 0.810 -0.810 0.034) 1.146 11.313 ( -0.369 0.369 0.095) 0.530 11.342 ( 0.703 -0.703 2.763) 2.936 11.448 ( 1.663 -1.663 -4.940) 5.471 13.404 ( -0.643 0.643 -0.261) 0.946 13.460 ( 0.886 -0.886 1.777) 2.174 13.804 ( -0.425 0.425 -0.151) 0.619 14.074 ( 1.698 -1.698 0.318) 2.422 14.097 ( 1.318 -1.318 0.249) 1.881 18.595 ( -0.214 0.214 0.083) 0.313 21.441 ( -0.923 0.923 -0.074) 1.308 21.517 ( 1.741 -1.741 3.125) 3.978 23.098 ( -5.586 5.586 -2.380) 8.251 ======================= 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 1.10e-04 1.10e-04 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.497 ( 11.166 -11.166 0.000) 15.792 0.654 ( 13.440 -13.440 0.000) 19.007 0.944 ( 19.290 -19.290 0.000) 27.280 2.265 ( 1.533 -1.533 0.000) 2.168 2.277 ( 1.663 -1.663 0.000) 2.352 2.306 ( 2.955 -2.955 0.000) 4.179 2.399 ( -1.084 1.084 0.000) 1.533 2.402 ( -1.323 1.323 0.000) 1.870 2.467 ( 1.185 -1.185 0.000) 1.675 2.997 ( -0.447 0.447 0.000) 0.633 3.054 ( 1.766 -1.766 0.000) 2.498 4.211 ( -6.487 6.487 0.000) 9.173 7.495 ( 0.346 -0.346 0.000) 0.490 7.497 ( 0.388 -0.388 0.000) 0.549 7.504 ( 0.685 -0.685 0.000) 0.968 11.322 ( -0.284 0.284 0.000) 0.401 11.351 ( 0.842 -0.842 0.000) 1.191 11.369 ( 1.463 -1.463 0.000) 2.068 13.422 ( -0.903 0.903 0.000) 1.277 13.457 ( 0.387 -0.387 0.000) 0.547 13.810 ( -0.146 0.146 0.000) 0.206 14.042 ( 1.073 -1.073 0.000) 1.518 14.063 ( 1.527 -1.527 0.000) 2.160 18.600 ( -0.182 0.182 0.000) 0.257 21.464 ( -0.963 0.963 0.000) 1.362 21.505 ( 0.834 -0.834 0.000) 1.179 23.197 ( -3.840 3.840 0.000) 5.430 ======================= 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 1.10e-04 1.10e-04 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.707 ( 0.000 -0.000 15.914) 15.914 0.707 ( 0.000 -0.000 15.914) 15.914 1.454 ( 0.000 -0.000 28.760) 28.760 2.250 ( 0.000 -0.000 1.141) 1.141 2.278 ( -0.000 0.000 -6.274) 6.274 2.363 ( 0.000 -0.000 0.717) 0.717 2.363 ( 0.000 -0.000 0.717) 0.717 2.430 ( 0.000 -0.000 2.659) 2.659 2.430 ( 0.000 -0.000 2.659) 2.659 2.999 ( -0.000 0.000 -0.066) 0.066 2.999 ( -0.000 0.000 -0.066) 0.066 4.168 ( -0.000 0.000 -8.376) 8.376 7.505 ( 0.000 -0.000 0.778) 0.778 7.505 ( 0.000 -0.000 0.778) 0.778 7.523 ( 0.000 -0.000 1.336) 1.336 11.312 ( -0.000 0.000 -0.748) 0.748 11.312 ( -0.000 0.000 -0.748) 0.748 11.409 ( 0.000 -0.000 2.959) 2.959 13.461 ( 0.000 -0.000 0.504) 0.504 13.461 ( 0.000 -0.000 0.504) 0.504 13.823 ( 0.000 -0.000 0.396) 0.396 14.005 ( -0.000 0.000 -0.510) 0.510 14.227 ( 0.000 -0.000 8.250) 8.250 18.597 ( -0.000 0.000 -0.254) 0.254 21.506 ( 0.000 -0.000 0.610) 0.610 21.506 ( 0.000 -0.000 0.610) 0.610 23.008 ( -0.000 0.000 -10.737) 10.737 ======================= 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 1.10e-04 1.10e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.937 ( -3.237 3.237 14.990) 15.673 1.001 ( -7.737 7.737 15.094) 18.643 1.800 ( -1.419 1.419 25.828) 25.906 2.189 ( 0.649 -0.649 -6.765) 6.827 2.277 ( -0.750 0.750 0.724) 1.284 2.338 ( -0.081 0.081 -3.365) 3.367 2.383 ( -3.157 3.157 -3.106) 5.438 2.490 ( -0.292 0.292 5.322) 5.338 2.490 ( -0.389 0.389 5.251) 5.279 3.006 ( -0.649 0.649 -0.712) 1.161 3.012 ( -1.062 1.062 0.200) 1.515 3.992 ( 5.335 -5.335 -9.947) 12.485 7.515 ( -0.001 0.001 0.893) 0.893 7.518 ( -0.278 0.278 0.916) 0.996 7.540 ( -0.020 0.020 1.316) 1.317 11.302 ( 0.057 -0.057 -0.884) 0.888 11.321 ( -1.176 1.176 -0.890) 1.886 11.449 ( -0.583 0.583 2.632) 2.758 13.462 ( 0.473 -0.473 0.638) 0.924 13.464 ( 0.316 -0.316 1.189) 1.270 13.818 ( 0.676 -0.676 0.130) 0.965 14.010 ( -0.921 0.921 -0.547) 1.413 14.304 ( 2.215 -2.215 9.021) 9.550 18.593 ( 0.084 -0.084 -0.228) 0.257 21.505 ( 0.733 -0.733 0.644) 1.221 21.517 ( -0.115 0.115 1.756) 1.763 22.884 ( -0.936 0.936 -12.457) 12.527 ======================= 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 1.10e-04 1.10e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.193 ( -3.997 3.997 13.020) 14.194 1.366 ( -7.253 7.253 14.199) 17.516 2.038 ( 1.753 -1.753 0.872) 2.628 2.180 ( -4.783 4.783 11.428) 13.280 2.242 ( 1.572 -1.572 -3.779) 4.384 2.350 ( -2.477 2.477 -1.100) 3.671 2.440 ( -4.390 4.390 -2.599) 6.730 2.553 ( -0.004 0.004 4.116) 4.116 2.557 ( 0.145 -0.145 5.725) 5.729 2.998 ( -0.152 0.152 -2.868) 2.876 3.052 ( -1.816 1.816 0.693) 2.659 3.701 ( 8.701 -8.701 -10.231) 16.002 7.525 ( 0.075 -0.075 0.850) 0.857 7.537 ( -0.327 0.327 0.943) 1.050 7.553 ( 0.114 -0.114 1.012) 1.024 11.291 ( -0.009 0.009 -0.811) 0.811 11.335 ( -0.491 0.491 -0.179) 0.717 11.497 ( -1.741 1.741 0.564) 2.526 13.455 ( 0.775 -0.775 0.587) 1.244 13.481 ( 0.139 -0.139 2.605) 2.612 13.796 ( 0.891 -0.891 -0.645) 1.416 14.033 ( -1.494 1.494 -0.438) 2.157 14.335 ( 3.756 -3.756 8.275) 9.833 18.588 ( 0.115 -0.115 -0.163) 0.230 21.488 ( 1.256 -1.256 0.546) 1.859 21.560 ( -0.100 0.100 5.027) 5.029 22.758 ( -2.024 2.024 -14.261) 14.546 ======================= 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 1.10e-04 1.10e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.416 ( -2.568 2.568 10.608) 11.213 1.624 ( 0.207 -0.207 11.950) 11.954 1.952 ( -0.320 0.320 -5.644) 5.662 2.152 ( 1.337 -1.337 -4.733) 5.097 2.392 ( -2.248 2.248 -1.552) 3.538 2.452 ( -4.608 4.608 5.737) 8.683 2.525 ( -3.997 3.997 0.032) 5.653 2.581 ( 0.889 -0.889 2.190) 2.525 2.650 ( -1.972 1.972 9.857) 10.244 2.929 ( 1.305 -1.305 -6.526) 6.782 3.108 ( -1.735 1.735 1.119) 2.696 3.374 ( 8.784 -8.784 -7.518) 14.520 7.531 ( 0.201 -0.201 0.684) 0.741 7.554 ( -0.139 0.139 0.842) 0.864 7.557 ( 0.324 -0.324 0.533) 0.703 11.284 ( -0.168 0.168 -0.550) 0.599 11.342 ( 0.186 -0.186 0.986) 1.020 11.534 ( -1.977 1.977 -2.173) 3.541 13.439 ( 0.934 -0.934 0.263) 1.347 13.516 ( 0.499 -0.499 4.125) 4.185 13.766 ( 0.344 -0.344 -1.756) 1.823 14.067 ( -1.605 1.605 -0.151) 2.275 14.323 ( 4.555 -4.555 6.359) 9.052 18.584 ( 0.070 -0.070 -0.072) 0.123 21.461 ( 1.351 -1.351 0.366) 1.946 21.632 ( 1.449 -1.449 9.162) 9.389 22.657 ( -4.679 4.679 -15.478) 16.833 ======================= 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 1.10e-04 1.10e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.530 ( 2.294 -2.294 6.336) 7.118 1.582 ( 8.895 -8.895 2.557) 12.837 1.994 ( -4.251 4.251 0.670) 6.050 2.096 ( -1.189 1.189 -2.908) 3.359 2.417 ( -1.536 1.536 -1.806) 2.825 2.524 ( -1.028 1.028 -0.853) 1.685 2.563 ( 1.848 -1.848 0.402) 2.644 2.587 ( 0.453 -0.453 1.782) 1.894 2.613 ( 9.349 -9.349 -6.326) 14.657 3.004 ( -6.834 6.834 3.591) 10.310 3.152 ( -0.747 0.747 1.063) 1.499 3.187 ( -0.271 0.271 -0.413) 0.563 7.531 ( 0.339 -0.339 0.480) 0.678 7.551 ( 0.510 -0.510 0.057) 0.723 7.562 ( 0.208 -0.208 0.608) 0.675 11.286 ( -0.334 0.334 -0.243) 0.531 11.354 ( 0.422 -0.422 2.298) 2.374 11.533 ( -1.185 1.185 -4.396) 4.705 13.418 ( 0.865 -0.865 -0.085) 1.226 13.543 ( 1.716 -1.716 4.484) 5.099 13.747 ( -0.942 0.942 -2.268) 2.631 14.101 ( -1.205 1.205 0.116) 1.708 14.274 ( 4.585 -4.585 3.939) 7.587 18.584 ( -0.029 0.029 0.010) 0.043 21.436 ( 0.975 -0.975 0.176) 1.391 21.688 ( 4.063 -4.063 10.367) 11.852 22.634 ( -8.264 8.264 -13.490) 17.849 ======================= 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 1.10e-04 1.10e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.345 ( 11.245 -11.245 -0.694) 15.918 1.450 ( 7.702 -7.702 1.456) 10.989 2.093 ( -0.460 0.460 2.487) 2.571 2.143 ( -3.528 3.528 -0.018) 4.989 2.234 ( 10.761 -10.761 -8.174) 17.274 2.423 ( -0.431 0.431 -1.016) 1.185 2.508 ( 2.552 -2.552 -0.687) 3.674 2.517 ( 0.924 -0.924 -0.630) 1.450 2.598 ( 2.053 -2.053 2.591) 3.891 3.006 ( 1.266 -1.266 -2.281) 2.900 3.164 ( 0.556 -0.556 0.574) 0.974 3.453 ( -12.609 12.609 4.288) 18.340 7.526 ( 0.454 -0.454 0.330) 0.722 7.536 ( 0.600 -0.600 -0.251) 0.885 7.558 ( 0.578 -0.578 0.282) 0.864 11.294 ( -0.431 0.431 -0.040) 0.610 11.377 ( 0.609 -0.609 3.680) 3.779 11.488 ( -0.074 0.074 -5.389) 5.390 13.400 ( 0.492 -0.492 -0.182) 0.719 13.536 ( 2.298 -2.298 2.454) 4.072 13.758 ( -1.558 1.558 -1.066) 2.448 14.123 ( -0.386 0.386 0.169) 0.572 14.205 ( 3.936 -3.936 1.665) 5.810 18.586 ( -0.135 0.135 0.039) 0.195 21.422 ( 0.287 -0.287 0.040) 0.407 21.676 ( 5.019 -5.019 5.951) 9.263 22.731 ( -9.746 9.746 -6.764) 15.353 ======================= 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 1.10e-04 1.10e-04 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.057 ( 12.190 -12.190 0.000) 17.239 1.235 ( 10.602 -10.602 0.000) 14.994 1.799 ( 16.509 -16.509 0.000) 23.347 2.213 ( -3.394 3.394 0.000) 4.800 2.228 ( -3.179 3.179 0.000) 4.496 2.413 ( 0.934 -0.934 0.000) 1.321 2.436 ( 2.714 -2.714 0.000) 3.838 2.471 ( 2.525 -2.525 0.000) 3.571 2.556 ( 2.476 -2.476 0.000) 3.501 2.975 ( -0.013 0.013 0.000) 0.018 3.141 ( 1.543 -1.543 0.000) 2.182 3.772 ( -11.676 11.676 0.000) 16.513 7.518 ( 0.548 -0.548 0.000) 0.774 7.518 ( 0.537 -0.537 0.000) 0.759 7.542 ( 0.814 -0.814 0.000) 1.151 11.304 ( -0.436 0.436 0.000) 0.616 11.397 ( 1.048 -1.048 0.000) 1.482 11.430 ( 0.670 -0.670 0.000) 0.947 13.394 ( -0.098 0.098 0.000) 0.138 13.502 ( 1.660 -1.660 0.000) 2.348 13.785 ( -1.066 1.066 0.000) 1.508 14.122 ( 0.578 -0.578 0.000) 0.818 14.133 ( 2.898 -2.898 0.000) 4.098 18.590 ( -0.202 0.202 0.000) 0.286 21.424 ( -0.437 0.437 0.000) 0.618 21.604 ( 3.702 -3.702 0.000) 5.236 22.912 ( -8.308 8.308 0.000) 11.750 ======================= 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 1.10e-04 1.10e-04 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.091 ( 0.000 -0.000 16.334) 16.334 1.091 ( 0.000 -0.000 16.334) 16.334 2.101 ( 0.000 -0.000 25.749) 25.749 2.116 ( -0.000 0.000 -6.977) 6.977 2.278 ( 0.000 -0.000 1.127) 1.127 2.280 ( -0.000 0.000 -6.056) 6.056 2.280 ( -0.000 0.000 -6.056) 6.056 2.552 ( 0.000 -0.000 5.440) 5.440 2.552 ( 0.000 -0.000 5.440) 5.440 3.001 ( 0.000 -0.000 0.249) 0.249 3.001 ( 0.000 -0.000 0.249) 0.249 3.922 ( -0.000 0.000 -12.390) 12.390 7.527 ( 0.000 -0.000 1.005) 1.005 7.527 ( 0.000 -0.000 1.005) 1.005 7.556 ( 0.000 -0.000 1.325) 1.325 11.291 ( -0.000 0.000 -1.024) 1.024 11.291 ( -0.000 0.000 -1.024) 1.024 11.482 ( 0.000 -0.000 3.010) 3.010 13.476 ( 0.000 -0.000 0.671) 0.671 13.476 ( 0.000 -0.000 0.671) 0.671 13.831 ( 0.000 -0.000 0.214) 0.214 13.992 ( -0.000 0.000 -0.510) 0.510 14.446 ( 0.000 -0.000 9.719) 9.719 18.592 ( -0.000 0.000 -0.190) 0.190 21.522 ( 0.000 -0.000 0.693) 0.693 21.522 ( 0.000 -0.000 0.693) 0.693 22.731 ( -0.000 0.000 -11.959) 11.959 ======================= 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 1.10e-04 1.10e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( -1.450 1.450 15.422) 15.558 1.365 ( -6.256 6.256 15.305) 17.678 2.026 ( 0.890 -0.890 -6.224) 6.350 2.193 ( 0.305 -0.305 -7.823) 7.835 2.241 ( -3.323 3.323 -5.247) 7.044 2.304 ( -1.116 1.116 0.682) 1.719 2.383 ( 0.445 -0.445 18.825) 18.836 2.609 ( 0.262 -0.262 4.266) 4.282 2.624 ( -0.769 0.769 6.271) 6.364 2.994 ( 0.850 -0.850 -0.320) 1.244 3.021 ( -1.302 1.302 0.433) 1.892 3.714 ( 4.176 -4.176 -13.502) 14.737 7.537 ( 0.077 -0.077 0.913) 0.920 7.541 ( -0.249 0.249 0.937) 1.001 7.569 ( 0.140 -0.140 1.049) 1.068 11.279 ( -0.051 0.051 -0.920) 0.922 11.296 ( -1.323 1.323 -1.080) 2.161 11.509 ( 0.439 -0.439 2.254) 2.338 13.477 ( 0.502 -0.502 0.595) 0.927 13.493 ( -0.749 0.749 1.140) 1.556 13.819 ( 1.104 -1.104 -0.089) 1.563 13.998 ( -0.948 0.948 -0.406) 1.401 14.522 ( 2.898 -2.898 8.671) 9.591 18.589 ( 0.072 -0.072 -0.131) 0.166 21.520 ( 0.809 -0.809 0.589) 1.287 21.566 ( -2.678 2.678 2.243) 4.401 22.585 ( 0.643 -0.643 -11.927) 11.961 ======================= 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 1.10e-04 1.10e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.511 ( -1.535 1.535 13.467) 13.641 1.692 ( -6.050 6.050 12.713) 15.324 1.926 ( 2.266 -2.266 -4.543) 5.559 2.087 ( 0.084 -0.084 -8.919) 8.920 2.308 ( -8.495 8.495 -6.313) 13.571 2.339 ( -1.348 1.348 -0.033) 1.906 2.503 ( 1.833 -1.833 7.157) 7.612 2.634 ( 1.029 -1.029 2.483) 2.878 2.761 ( -0.550 0.550 12.521) 12.545 2.942 ( 2.773 -2.773 -1.497) 4.198 3.070 ( -2.183 2.183 0.667) 3.159 3.432 ( 5.865 -5.865 -12.405) 14.923 7.544 ( 0.190 -0.190 0.659) 0.712 7.558 ( -0.286 0.286 0.726) 0.831 7.573 ( 0.375 -0.375 0.594) 0.796 11.273 ( -0.194 0.194 -0.602) 0.661 11.322 ( -1.711 1.711 -0.703) 2.520 11.513 ( 0.697 -0.697 0.646) 1.178 13.466 ( 0.933 -0.933 0.329) 1.360 13.541 ( -1.558 1.558 2.130) 3.065 13.777 ( 1.885 -1.885 -0.814) 2.787 14.026 ( -1.616 1.616 -0.191) 2.293 14.516 ( 4.941 -4.941 6.143) 9.304 18.586 ( 0.086 -0.086 -0.065) 0.138 21.499 ( 1.370 -1.370 0.380) 1.974 21.708 ( -4.420 4.420 7.139) 9.489 22.417 ( 0.591 -0.591 -13.565) 13.591 ======================= 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 1.10e-04 1.10e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.660 ( 1.231 -1.231 8.634) 8.808 1.790 ( 6.328 -6.328 -0.137) 8.950 1.922 ( -4.058 4.058 4.552) 7.325 2.004 ( -1.912 1.912 -6.592) 7.125 2.366 ( -1.298 1.298 -0.529) 1.911 2.479 ( -8.549 8.549 -2.688) 12.385 2.518 ( 0.014 -0.014 0.825) 0.825 2.619 ( 1.909 -1.909 0.858) 2.833 2.763 ( 7.473 -7.473 -1.640) 10.696 2.960 ( -2.059 2.059 9.609) 10.041 3.129 ( -1.935 1.935 0.536) 2.789 3.188 ( 3.471 -3.471 -8.369) 9.703 7.544 ( 0.290 -0.290 0.339) 0.532 7.565 ( 0.593 -0.593 0.162) 0.855 7.570 ( -0.083 0.083 0.395) 0.412 11.275 ( -0.347 0.347 -0.237) 0.545 11.360 ( -1.665 1.665 0.430) 2.394 11.491 ( 0.889 -0.889 -1.101) 1.670 13.443 ( 1.139 -1.139 0.055) 1.612 13.610 ( -1.298 1.298 3.411) 3.873 13.714 ( 1.707 -1.707 -2.374) 3.386 14.066 ( -1.758 1.758 -0.006) 2.486 14.441 ( 5.689 -5.689 2.898) 8.552 18.584 ( 0.033 -0.033 -0.011) 0.048 21.468 ( 1.453 -1.453 0.156) 2.061 21.903 ( 0.658 -0.658 13.387) 13.420 22.273 ( -5.565 5.565 -16.100) 17.921 ======================= 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 1.10e-04 1.10e-04 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.597 ( 9.736 -9.736 0.000) 13.768 1.621 ( 5.480 -5.480 0.000) 7.750 2.037 ( -3.698 3.698 0.000) 5.229 2.048 ( -4.043 4.043 0.000) 5.718 2.393 ( -1.282 1.282 0.000) 1.813 2.468 ( 10.252 -10.252 0.000) 14.498 2.517 ( -0.208 0.208 0.000) 0.294 2.569 ( 2.572 -2.572 0.000) 3.637 2.643 ( -0.024 0.024 0.000) 0.034 3.042 ( 2.572 -2.572 0.000) 3.637 3.166 ( -0.761 0.761 0.000) 1.076 3.194 ( -10.119 10.119 0.000) 14.311 7.538 ( 0.356 -0.356 0.000) 0.503 7.550 ( 0.702 -0.702 0.000) 0.993 7.570 ( 0.266 -0.266 0.000) 0.376 11.283 ( -0.432 0.432 0.000) 0.611 11.408 ( -1.561 1.561 0.000) 2.208 11.451 ( 1.292 -1.292 0.000) 1.827 13.417 ( 0.985 -0.985 0.000) 1.393 13.619 ( 3.130 -3.130 0.000) 4.427 13.700 ( -2.497 2.497 0.000) 3.532 14.103 ( -1.293 1.293 0.000) 1.829 14.326 ( 5.215 -5.215 0.000) 7.375 18.584 ( -0.055 0.055 0.000) 0.078 21.438 ( 1.033 -1.033 0.000) 1.460 21.866 ( 7.100 -7.100 0.000) 10.041 22.416 ( -12.261 12.261 0.000) 17.340 ======================= 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 1.10e-04 1.10e-04 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.470 ( 0.000 -0.000 15.471) 15.471 1.470 ( 0.000 -0.000 15.471) 15.471 1.971 ( -0.000 0.000 -4.750) 4.750 2.090 ( -0.000 0.000 -9.960) 9.960 2.090 ( -0.000 0.000 -9.960) 9.960 2.300 ( 0.000 -0.000 0.690) 0.690 2.658 ( 0.000 -0.000 3.236) 3.236 2.658 ( 0.000 -0.000 3.236) 3.236 2.672 ( 0.000 -0.000 22.490) 22.490 3.008 ( 0.000 -0.000 0.220) 0.220 3.008 ( 0.000 -0.000 0.220) 0.220 3.585 ( -0.000 0.000 -16.006) 16.006 7.548 ( 0.000 -0.000 0.742) 0.742 7.548 ( 0.000 -0.000 0.742) 0.742 7.582 ( 0.000 -0.000 0.814) 0.814 11.268 ( -0.000 0.000 -0.768) 0.768 11.268 ( -0.000 0.000 -0.768) 0.768 11.542 ( 0.000 -0.000 1.887) 1.887 13.490 ( 0.000 -0.000 0.493) 0.493 13.490 ( 0.000 -0.000 0.493) 0.493 13.833 ( 0.000 -0.000 0.030) 0.030 13.982 ( -0.000 0.000 -0.316) 0.316 14.653 ( 0.000 -0.000 6.879) 6.879 18.588 ( -0.000 0.000 -0.084) 0.084 21.536 ( 0.000 -0.000 0.471) 0.471 21.536 ( 0.000 -0.000 0.471) 0.471 22.482 ( -0.000 0.000 -8.134) 8.134 ======================= 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 1.10e-04 1.10e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.654 ( -0.458 0.458 14.175) 14.190 1.709 ( -4.472 4.472 13.166) 14.606 1.917 ( 0.486 -0.486 -2.424) 2.519 1.962 ( -0.117 0.117 -11.541) 11.542 2.031 ( -5.548 5.548 -10.546) 13.144 2.317 ( -0.790 0.790 0.304) 1.158 2.643 ( 3.268 -3.268 2.818) 5.413 2.680 ( 0.646 -0.646 1.576) 1.821 2.933 ( 0.016 -0.016 18.012) 18.012 2.991 ( 1.559 -1.559 0.342) 2.231 3.029 ( -1.545 1.545 0.196) 2.194 3.356 ( 2.371 -2.371 -16.578) 16.914 7.554 ( 0.121 -0.121 0.398) 0.433 7.558 ( -0.240 0.240 0.407) 0.530 7.587 ( 0.250 -0.250 0.396) 0.530 11.263 ( -0.135 0.135 -0.399) 0.442 11.276 ( -1.216 1.216 -0.480) 1.785 11.547 ( 0.946 -0.946 0.877) 1.599 13.488 ( 0.580 -0.580 0.243) 0.855 13.513 ( -1.513 1.513 0.480) 2.194 13.816 ( 1.437 -1.437 -0.085) 2.034 13.991 ( -1.007 1.007 -0.145) 1.431 14.677 ( 3.246 -3.246 3.676) 5.882 18.587 ( 0.064 -0.064 -0.037) 0.097 21.530 ( 0.856 -0.856 0.241) 1.234 21.613 ( -5.830 5.830 1.341) 8.353 22.367 ( 3.191 -3.191 -5.328) 6.983 ======================= 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 1.10e-04 1.10e-04 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.775 ( 1.717 -1.717 0.000) 2.428 1.849 ( -0.476 0.476 0.000) 0.673 1.877 ( -2.853 2.853 0.000) 4.035 1.915 ( -0.137 0.137 0.000) 0.194 2.177 ( -12.431 12.431 0.000) 17.580 2.339 ( -0.913 0.913 0.000) 1.291 2.578 ( 3.330 -3.330 0.000) 4.710 2.664 ( 1.387 -1.387 0.000) 1.962 2.909 ( 4.911 -4.911 0.000) 6.945 3.079 ( -2.362 2.362 0.000) 3.341 3.079 ( 2.507 -2.507 0.000) 3.546 3.146 ( 1.259 -1.259 0.000) 1.781 7.552 ( 0.225 -0.225 0.000) 0.318 7.567 ( -0.281 0.281 0.000) 0.397 7.580 ( 0.488 -0.488 0.000) 0.690 11.265 ( -0.276 0.276 0.000) 0.390 11.312 ( -2.001 2.001 0.000) 2.829 11.521 ( 1.531 -1.531 0.000) 2.165 13.470 ( 1.024 -1.024 0.000) 1.448 13.568 ( -2.650 2.650 0.000) 3.748 13.766 ( 2.641 -2.641 0.000) 3.734 14.024 ( -1.684 1.684 0.000) 2.381 14.593 ( 5.339 -5.339 0.000) 7.550 18.585 ( 0.074 -0.074 0.000) 0.105 21.504 ( 1.413 -1.413 0.000) 1.999 21.833 ( -10.933 10.933 0.000) 15.461 22.211 ( 6.462 -6.462 0.000) 9.138 ======================= 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 1.10e-04 1.10e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.805 ( 0.000 -0.000 0.000) 0.000 1.805 ( 0.000 -0.000 0.000) 0.000 1.821 ( -0.000 0.000 -0.000) 0.000 1.821 ( -0.000 0.000 -0.000) 0.000 1.911 ( 0.000 -0.000 0.000) 0.000 2.309 ( 0.000 -0.000 0.000) 0.000 2.697 ( 0.000 -0.000 0.000) 0.000 2.697 ( 0.000 -0.000 0.000) 0.000 3.010 ( 0.000 -0.000 0.000) 0.000 3.010 ( 0.000 -0.000 0.000) 0.000 3.164 ( 0.000 -0.000 0.001) 0.001 3.169 ( -0.000 0.000 -0.001) 0.001 7.558 ( 0.000 -0.000 0.000) 0.000 7.558 ( 0.000 -0.000 0.000) 0.000 7.592 ( 0.000 -0.000 0.000) 0.000 11.259 ( 0.000 -0.000 0.000) 0.000 11.259 ( 0.000 -0.000 0.000) 0.000 11.565 ( 0.000 -0.000 0.000) 0.000 13.496 ( 0.000 -0.000 0.000) 0.000 13.496 ( 0.000 -0.000 0.000) 0.000 13.833 ( 0.000 -0.000 0.000) 0.000 13.978 ( 0.000 -0.000 0.000) 0.000 14.739 ( 0.000 -0.000 0.000) 0.000 18.587 ( 0.000 -0.000 0.000) 0.000 21.542 ( 0.000 -0.000 0.000) 0.000 21.542 ( 0.000 -0.000 0.000) 0.000 22.381 ( 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 1.10e-04 1.10e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.809 ( 0.000 8.078 14.575) 16.664 0.929 ( 0.000 14.550 11.945) 18.825 1.518 ( 0.000 6.410 25.693) 26.480 2.252 ( -0.000 -1.525 -5.389) 5.601 2.278 ( 0.000 1.132 0.387) 1.197 2.377 ( -0.000 0.558 -1.312) 1.425 2.388 ( 0.000 1.223 2.818) 3.072 2.434 ( 0.000 1.038 4.778) 4.890 2.479 ( 0.000 3.580 0.540) 3.620 2.988 ( -0.000 -0.763 -0.193) 0.787 3.060 ( 0.000 4.268 -0.755) 4.334 4.039 ( -0.000 -9.753 -8.302) 12.808 7.508 ( 0.000 0.272 0.733) 0.782 7.510 ( 0.000 0.319 0.717) 0.785 7.527 ( 0.000 0.394 1.172) 1.236 11.310 ( -0.000 -0.163 -0.675) 0.694 11.351 ( 0.000 2.515 -0.638) 2.595 11.415 ( 0.000 0.502 2.352) 2.405 13.426 ( -0.000 -2.239 0.958) 2.435 13.471 ( 0.000 0.859 0.811) 1.181 13.809 ( -0.000 -0.970 0.005) 0.970 14.032 ( 0.000 2.486 -0.704) 2.584 14.186 ( 0.000 -2.693 7.330) 7.809 18.595 ( -0.000 -0.162 -0.243) 0.292 21.464 ( -0.000 -2.546 0.831) 2.678 21.532 ( 0.000 2.171 1.446) 2.608 23.017 ( -0.000 -0.844 -10.715) 10.748 ======================= 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 1.10e-04 1.10e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.094 ( -1.708 9.315 12.902) 16.004 1.245 ( -2.816 10.388 12.166) 16.244 1.903 ( -3.382 8.185 19.756) 21.650 2.167 ( -0.774 -0.864 -5.764) 5.879 2.256 ( 0.564 -3.238 -1.343) 3.551 2.386 ( -0.056 3.656 -0.673) 3.718 2.444 ( -3.105 1.062 0.491) 3.319 2.509 ( 0.416 1.128 4.814) 4.962 2.530 ( 0.705 3.113 1.972) 3.752 2.994 ( -2.323 -0.347 -0.192) 2.357 3.095 ( 0.467 4.203 -1.537) 4.500 3.769 ( 4.792 -12.547 -9.574) 16.494 7.518 ( 0.240 0.251 0.761) 0.837 7.526 ( -0.383 0.304 0.818) 0.953 7.545 ( 0.151 0.437 0.994) 1.096 11.300 ( 0.038 -0.135 -0.759) 0.772 11.356 ( 2.238 1.323 0.240) 2.611 11.472 ( -4.095 1.182 0.639) 4.310 13.418 ( -0.302 -1.854 1.451) 2.374 13.489 ( 1.725 1.577 1.495) 2.774 13.792 ( -0.186 -1.344 -0.631) 1.496 14.058 ( -0.163 3.225 -0.904) 3.353 14.229 ( 1.523 -3.326 7.446) 8.296 18.590 ( 0.066 -0.171 -0.199) 0.271 21.450 ( -0.142 -2.340 1.568) 2.820 21.571 ( 3.566 3.577 2.854) 5.801 22.878 ( -3.636 -2.629 -12.350) 13.139 ======================= 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 1.10e-04 1.10e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.352 ( 0.073 8.750 9.977) 13.271 1.493 ( -0.071 2.950 11.777) 12.141 2.024 ( 0.538 0.196 -5.833) 5.861 2.179 ( 0.803 -3.956 -1.621) 4.350 2.343 ( -8.596 8.625 9.937) 15.717 2.426 ( -1.230 3.513 -0.613) 3.772 2.502 ( -4.108 0.946 1.215) 4.387 2.552 ( 2.593 0.824 4.051) 4.880 2.579 ( -0.087 0.768 2.827) 2.930 3.011 ( -1.023 1.459 -3.440) 3.874 3.114 ( -0.002 2.748 -1.073) 2.950 3.427 ( 7.334 -13.420 -7.946) 17.234 7.526 ( 0.345 0.140 0.666) 0.763 7.542 ( -0.249 0.179 0.773) 0.832 7.555 ( 0.420 0.287 0.627) 0.807 11.290 ( -0.114 -0.067 -0.660) 0.673 11.346 ( 2.155 0.355 1.000) 2.402 11.535 ( -4.631 1.020 -1.539) 4.986 13.421 ( -0.143 -1.146 1.482) 1.878 13.503 ( 2.983 1.522 2.468) 4.160 13.771 ( -0.892 -1.094 -1.350) 1.953 14.086 ( -0.249 2.509 -0.882) 2.671 14.248 ( 3.175 -2.560 6.606) 7.763 18.585 ( 0.065 -0.111 -0.111) 0.170 21.447 ( 0.463 -1.576 2.027) 2.609 21.599 ( 6.275 3.015 4.977) 8.558 22.764 ( -8.169 -2.372 -13.076) 15.599 ======================= 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 1.10e-04 1.10e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.487 ( 5.034 -0.000 5.034) 7.119 1.571 ( 6.916 0.000 6.916) 9.781 1.978 ( -4.083 0.000 -4.083) 5.774 2.131 ( -0.622 0.000 -0.622) 0.879 2.429 ( -1.793 0.000 -1.793) 2.536 2.495 ( -3.007 0.000 -3.007) 4.253 2.555 ( 2.385 0.000 2.385) 3.372 2.586 ( 2.036 0.000 2.036) 2.879 2.696 ( 1.322 0.000 1.322) 1.869 2.941 ( -3.876 0.000 -3.876) 5.482 3.155 ( 0.670 0.000 0.670) 0.947 3.198 ( 1.107 -0.000 1.107) 1.566 7.528 ( 0.504 -0.000 0.504) 0.713 7.551 ( 0.312 0.000 0.312) 0.441 7.557 ( 0.475 0.000 0.475) 0.672 11.286 ( -0.399 -0.000 -0.399) 0.564 11.341 ( 1.599 0.000 1.599) 2.261 11.561 ( -3.490 0.000 -3.490) 4.936 13.425 ( 0.700 0.000 0.700) 0.990 13.510 ( 3.266 0.000 3.266) 4.618 13.761 ( -1.528 0.000 -1.528) 2.160 14.098 ( -0.574 0.000 -0.574) 0.811 14.253 ( 5.024 0.000 5.024) 7.105 18.584 ( -0.007 0.000 -0.007) 0.010 21.447 ( 1.498 0.000 1.498) 2.119 21.609 ( 6.700 0.000 6.700) 9.475 22.719 ( -11.801 0.000 -11.801) 16.690 ======================= 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 1.10e-04 1.10e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.168 ( 0.000 6.172 15.390) 16.582 1.239 ( 0.000 10.563 14.010) 17.545 2.095 ( 0.000 0.900 22.025) 22.043 2.097 ( -0.000 -1.322 -6.968) 7.092 2.267 ( -0.000 -1.357 -2.997) 3.290 2.323 ( 0.000 3.327 -1.570) 3.679 2.359 ( 0.000 4.830 -4.450) 6.568 2.555 ( 0.000 0.452 5.174) 5.194 2.562 ( 0.000 0.785 5.188) 5.247 2.991 ( -0.000 -0.610 0.424) 0.743 3.037 ( 0.000 2.830 -0.961) 2.989 3.808 ( -0.000 -9.200 -11.278) 14.554 7.529 ( 0.000 0.183 0.961) 0.979 7.530 ( 0.000 0.207 0.951) 0.973 7.556 ( 0.000 0.044 1.147) 1.148 11.290 ( -0.000 -0.044 -0.984) 0.985 11.328 ( 0.000 2.811 -1.172) 3.046 11.473 ( 0.000 -0.744 2.384) 2.497 13.455 ( -0.000 -1.540 1.330) 2.035 13.494 ( 0.000 1.530 1.030) 1.844 13.807 ( -0.000 -1.805 -0.187) 1.815 14.016 ( 0.000 2.081 -0.567) 2.157 14.387 ( 0.000 -4.291 9.086) 10.049 18.590 ( -0.000 -0.136 -0.178) 0.224 21.500 ( 0.000 -1.750 2.133) 2.759 21.569 ( 0.000 3.900 1.571) 4.204 22.723 ( -0.000 -1.230 -13.379) 13.436 ======================= 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 1.10e-04 1.10e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.408 ( 1.587 6.983 13.393) 15.187 1.551 ( -4.377 7.616 13.285) 15.926 1.988 ( 1.916 -1.830 -6.032) 6.589 2.189 ( 1.639 -1.156 -5.085) 5.467 2.335 ( -3.528 3.253 10.351) 11.410 2.352 ( -0.895 2.928 -1.427) 3.378 2.395 ( -4.575 2.929 -2.779) 6.102 2.615 ( 1.280 0.587 3.957) 4.200 2.637 ( -0.196 0.295 7.928) 7.936 2.981 ( 2.192 0.144 -1.147) 2.478 3.064 ( -1.793 2.213 -0.449) 2.883 3.530 ( 3.652 -10.730 -10.728) 15.606 7.538 ( 0.377 0.098 0.830) 0.917 7.547 ( -0.372 0.171 0.899) 0.988 7.566 ( 0.243 -0.019 0.726) 0.766 11.279 ( -0.175 -0.014 -0.858) 0.876 11.349 ( 0.300 2.713 -0.692) 2.816 11.489 ( -1.320 -1.184 0.761) 1.930 13.455 ( 0.309 -1.176 1.404) 1.857 13.530 ( 0.488 2.249 1.880) 2.972 13.773 ( 0.223 -2.433 -0.919) 2.611 14.042 ( -0.519 2.541 -0.510) 2.643 14.416 ( 2.477 -4.930 7.680) 9.456 18.586 ( 0.048 -0.125 -0.105) 0.170 21.506 ( 1.797 -0.848 2.832) 3.460 21.654 ( 0.205 4.909 4.303) 6.531 22.547 ( -3.223 -2.780 -14.721) 15.324 ======================= 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 1.10e-04 1.10e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.597 ( 3.551 4.638 10.379) 11.910 1.758 ( 3.557 -2.045 8.817) 9.725 1.890 ( -1.413 0.611 -3.516) 3.838 2.104 ( 1.085 0.938 -4.695) 4.909 2.373 ( -1.660 1.348 -1.789) 2.788 2.440 ( -4.429 -2.107 -0.041) 4.905 2.501 ( -7.299 5.217 -2.626) 9.348 2.633 ( 2.429 0.412 1.955) 3.145 2.760 ( 0.699 -0.506 8.031) 8.078 2.902 ( 3.981 -0.214 -1.140) 4.146 3.125 ( -2.435 2.909 1.063) 3.940 3.260 ( 3.615 -7.402 -6.986) 10.801 7.542 ( 0.519 0.000 0.609) 0.800 7.560 ( 0.016 -0.166 0.589) 0.612 7.567 ( 0.358 -0.003 0.341) 0.494 11.275 ( -0.488 0.020 -0.532) 0.722 11.369 ( 0.803 1.620 0.842) 1.995 11.491 ( -1.982 -0.890 -1.805) 2.825 13.449 ( 1.343 -0.387 0.736) 1.579 13.576 ( 0.954 1.144 3.465) 3.772 13.730 ( -0.437 -1.564 -2.148) 2.693 14.072 ( -0.929 1.712 -0.320) 1.974 14.398 ( 4.713 -3.667 5.236) 7.942 18.584 ( 0.028 -0.048 -0.029) 0.063 21.498 ( 3.961 0.593 1.837) 4.406 21.766 ( 1.955 0.667 9.363) 9.588 22.413 ( -9.010 0.191 -15.750) 18.146 ======================= 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 1.10e-04 1.10e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.595 ( 9.574 -7.645 2.894) 12.589 1.660 ( 10.193 -2.074 1.030) 10.453 1.960 ( -6.262 0.549 1.626) 6.493 2.113 ( -1.040 5.085 -0.502) 5.215 2.376 ( -0.923 -0.813 -2.142) 2.469 2.445 ( -3.383 -4.152 -0.617) 5.391 2.515 ( 1.235 -5.526 -5.118) 7.632 2.617 ( 3.611 0.642 0.397) 3.689 2.649 ( 7.235 -1.203 0.436) 7.347 3.004 ( -3.258 -0.752 4.271) 5.424 3.116 ( -0.970 -2.142 -2.756) 3.623 3.257 ( -4.644 10.338 1.972) 11.503 7.540 ( 0.671 -0.071 0.384) 0.777 7.552 ( 0.723 -0.410 -0.091) 0.836 7.569 ( 0.278 -0.158 0.320) 0.453 11.279 ( -0.751 0.062 -0.187) 0.777 11.391 ( 0.632 0.045 2.705) 2.778 11.470 ( -1.301 -0.262 -3.796) 4.022 13.433 ( 1.991 0.398 0.122) 2.034 13.591 ( 2.241 -2.542 2.847) 4.426 13.718 ( -1.802 1.905 -1.790) 3.176 14.090 ( -1.280 -0.584 -0.107) 1.411 14.349 ( 6.558 -0.586 2.442) 7.023 18.584 ( -0.045 0.056 0.015) 0.074 21.475 ( 4.245 1.423 0.641) 4.523 21.794 ( 4.688 -6.418 7.047) 10.622 22.439 ( -14.183 6.495 -9.397) 18.211 ======================= 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 1.10e-04 1.10e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.361 ( 13.089 -9.641 -0.000) 16.256 1.478 ( 10.774 -7.929 -0.000) 13.377 2.065 ( -7.001 1.221 0.000) 7.107 2.192 ( -1.549 5.025 -0.000) 5.258 2.200 ( 14.951 -8.567 -0.000) 17.231 2.426 ( -2.346 -4.940 0.000) 5.469 2.427 ( -0.141 -0.264 0.000) 0.299 2.575 ( 4.619 0.186 -0.000) 4.623 2.597 ( 1.825 -3.031 0.000) 3.538 2.993 ( 1.347 -1.123 -0.000) 1.754 3.116 ( -3.173 -3.311 0.000) 4.586 3.519 ( -9.464 14.274 -0.000) 17.126 7.533 ( 0.771 -0.101 -0.000) 0.778 7.536 ( 0.847 -0.469 -0.000) 0.968 7.561 ( 0.693 -0.399 -0.000) 0.800 11.289 ( -0.838 0.113 0.000) 0.846 11.401 ( -0.552 -2.874 0.000) 2.926 11.446 ( 0.707 1.505 -0.000) 1.663 13.419 ( 1.909 1.108 -0.000) 2.208 13.546 ( 1.972 -2.789 0.000) 3.416 13.757 ( -1.338 2.302 -0.000) 2.663 14.084 ( -1.336 -2.979 0.000) 3.265 14.291 ( 7.614 2.580 -0.000) 8.039 18.586 ( -0.133 0.140 -0.000) 0.193 21.453 ( 3.002 1.772 -0.000) 3.486 21.698 ( 3.956 -6.642 0.000) 7.731 22.640 ( -14.020 6.330 0.000) 15.383 ======================= 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 1.10e-04 1.10e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.524 ( 0.000 4.311 14.421) 15.051 1.578 ( 0.000 7.918 14.294) 16.340 1.950 ( -0.000 -1.338 -4.871) 5.051 2.115 ( -0.000 1.609 -8.763) 8.910 2.172 ( -0.000 6.386 -9.341) 11.315 2.321 ( 0.000 1.343 0.323) 1.381 2.523 ( 0.000 -6.518 9.228) 11.298 2.661 ( 0.000 0.219 2.962) 2.970 2.746 ( 0.000 1.790 13.646) 13.763 3.003 ( 0.000 -0.035 0.498) 0.499 3.019 ( 0.000 0.883 -0.515) 1.022 3.505 ( -0.000 -6.453 -14.234) 15.628 7.549 ( 0.000 0.114 0.717) 0.726 7.551 ( 0.000 0.166 0.728) 0.747 7.578 ( 0.000 -0.298 0.683) 0.745 11.268 ( -0.000 -0.004 -0.761) 0.761 11.302 ( 0.000 2.686 -0.892) 2.831 11.521 ( -0.000 -1.763 1.492) 2.309 13.483 ( 0.000 -0.569 0.895) 1.061 13.516 ( 0.000 2.141 0.740) 2.266 13.802 ( -0.000 -2.540 -0.246) 2.552 14.006 ( 0.000 1.947 -0.300) 1.970 14.582 ( 0.000 -5.268 6.554) 8.409 18.587 ( -0.000 -0.113 -0.075) 0.136 21.560 ( 0.000 1.395 2.711) 3.049 21.601 ( 0.000 5.365 1.037) 5.465 22.428 ( -0.000 -4.355 -10.398) 11.273 ======================= 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 1.10e-04 1.10e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.713 ( 2.040 3.772 11.642) 12.407 1.834 ( -1.054 4.712 6.886) 8.410 1.891 ( 1.466 -0.952 0.929) 1.979 2.013 ( 2.199 3.395 -8.908) 9.783 2.214 ( -10.129 8.623 -7.818) 15.430 2.337 ( -0.796 0.478 -0.234) 0.958 2.505 ( -0.602 -6.893 2.365) 7.313 2.677 ( 1.786 0.070 1.336) 2.232 2.905 ( 2.738 -2.332 9.348) 10.016 2.968 ( 3.284 -0.172 3.481) 4.789 3.067 ( -3.623 1.848 0.271) 4.076 3.257 ( 1.741 -5.442 -12.181) 13.455 7.553 ( 0.463 0.071 0.383) 0.605 7.564 ( -0.372 0.185 0.430) 0.598 7.577 ( 0.287 -0.465 0.220) 0.589 11.264 ( -0.401 0.001 -0.387) 0.557 11.333 ( -0.514 3.339 -0.448) 3.408 11.504 ( 0.218 -2.690 0.378) 2.725 13.478 ( 1.425 -0.268 0.483) 1.529 13.567 ( -1.633 3.014 1.010) 3.574 13.754 ( 1.072 -3.546 -0.549) 3.745 14.034 ( -0.739 2.287 -0.152) 2.408 14.555 ( 2.967 -5.793 3.343) 7.317 18.585 ( 0.036 -0.092 -0.025) 0.102 21.561 ( 6.334 2.700 1.339) 7.014 21.776 ( -8.923 7.115 5.130) 12.512 22.236 ( 0.720 -7.058 -9.656) 11.983 ======================= 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 1.10e-04 1.10e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.784 ( 4.193 -4.458 0.000) 6.120 1.788 ( 9.139 1.433 -0.000) 9.251 1.907 ( -2.448 0.286 0.000) 2.465 2.028 ( -0.570 6.290 -0.000) 6.316 2.350 ( -1.574 -0.060 0.000) 1.575 2.412 ( -12.542 4.873 0.000) 13.456 2.459 ( -2.823 -5.464 0.000) 6.150 2.656 ( 3.131 0.267 -0.000) 3.143 2.793 ( 10.247 -3.932 -0.000) 10.976 3.042 ( -1.644 -0.092 0.000) 1.646 3.094 ( 1.592 -2.944 0.000) 3.347 3.142 ( -3.072 3.997 -0.000) 5.041 7.550 ( 0.595 0.047 -0.000) 0.597 7.566 ( 0.562 -0.585 0.000) 0.811 7.572 ( -0.140 0.075 0.000) 0.159 11.268 ( -0.684 0.024 0.000) 0.685 11.380 ( -0.713 3.442 -0.000) 3.515 11.466 ( 0.192 -3.067 0.000) 3.072 13.457 ( 2.092 0.008 -0.000) 2.092 13.640 ( -2.393 3.377 -0.000) 4.139 13.683 ( 2.085 -4.054 0.000) 4.559 14.068 ( -1.184 1.486 -0.000) 1.900 14.465 ( 5.237 -4.065 -0.000) 6.630 18.583 ( 0.014 -0.022 0.000) 0.027 21.521 ( 6.216 2.178 -0.000) 6.587 22.010 ( 4.645 -9.830 0.000) 10.873 22.088 ( -14.620 9.944 0.000) 17.681 ======================= 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 1.10e-04 1.10e-04 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.797 ( -0.000 -0.538 0.000) 0.538 1.877 ( 0.000 5.496 0.000) 5.496 1.879 ( 0.000 4.653 -0.000) 4.653 1.920 ( 0.000 0.586 -0.000) 0.586 1.932 ( 0.000 8.324 -0.000) 8.324 2.325 ( 0.000 0.858 0.000) 0.858 2.607 ( -0.000 -6.912 0.000) 6.912 2.697 ( -0.000 -0.057 0.000) 0.057 3.010 ( 0.000 0.290 0.000) 0.290 3.010 ( -0.000 -0.245 0.000) 0.245 3.116 ( -0.000 -3.976 0.000) 3.976 3.158 ( -0.000 -0.864 -0.000) 0.864 7.559 ( 0.000 0.089 0.000) 0.089 7.560 ( 0.000 0.181 0.000) 0.181 7.586 ( -0.000 -0.460 0.000) 0.460 11.259 ( -0.000 -0.002 0.000) 0.002 11.291 ( 0.000 2.603 0.000) 2.603 11.539 ( -0.000 -2.153 0.000) 2.153 13.494 ( -0.000 -0.164 0.000) 0.164 13.525 ( 0.000 2.390 0.000) 2.390 13.798 ( -0.000 -2.848 0.000) 2.848 14.002 ( 0.000 1.929 0.000) 1.929 14.664 ( -0.000 -5.596 0.000) 5.596 18.586 ( -0.000 -0.103 0.000) 0.103 21.601 ( 0.000 4.208 0.000) 4.208 21.614 ( 0.000 5.942 0.000) 5.942 22.291 ( -0.000 -7.197 0.000) 7.197 ======================= 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 1.10e-04 1.10e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.654 ( -0.000 6.075 10.896) 12.475 1.757 ( -0.000 5.197 12.665) 13.690 1.921 ( -0.000 -0.969 -4.162) 4.274 2.129 ( 0.000 -1.517 -4.325) 4.584 2.337 ( -0.000 4.653 -7.163) 8.541 2.360 ( -0.000 2.552 -2.467) 3.549 2.403 ( -0.000 -1.203 1.716) 2.096 2.663 ( -0.000 -0.146 2.660) 2.664 2.759 ( -0.000 -0.126 11.616) 11.617 3.026 ( -0.000 2.196 1.225) 2.514 3.040 ( -0.000 0.614 -2.300) 2.380 3.308 ( -0.000 -9.143 -8.943) 12.789 7.552 ( -0.000 -0.084 0.777) 0.781 7.555 ( -0.000 0.355 0.649) 0.740 7.573 ( -0.000 -0.083 0.233) 0.248 11.268 ( -0.000 0.005 -0.750) 0.750 11.383 ( 0.000 3.780 -0.770) 3.858 11.461 ( 0.000 -3.160 0.499) 3.199 13.467 ( -0.000 -0.676 1.810) 1.932 13.587 ( 0.000 3.749 1.362) 3.989 13.725 ( 0.000 -3.632 -1.194) 3.823 14.061 ( 0.000 2.066 -0.602) 2.152 14.459 ( -0.000 -3.633 5.776) 6.823 18.584 ( -0.000 -0.082 -0.043) 0.092 21.568 ( 0.000 -1.074 6.543) 6.630 21.778 ( -0.000 9.158 2.583) 9.515 22.290 ( -0.000 -7.155 -14.347) 16.033 ======================= 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 1.10e-04 1.10e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.774 ( 2.497 0.000 2.497) 3.531 1.869 ( 4.608 0.000 4.608) 6.517 1.900 ( 4.964 -0.000 4.964) 7.020 2.076 ( -1.675 -0.000 -1.675) 2.369 2.325 ( -5.167 0.000 -5.167) 7.307 2.370 ( -1.658 -0.000 -1.658) 2.345 2.384 ( -4.783 0.000 -4.783) 6.764 2.678 ( 1.393 0.000 1.393) 1.970 2.862 ( 4.904 0.000 4.904) 6.936 2.972 ( 3.700 0.000 3.700) 5.233 3.128 ( -2.030 0.000 -2.030) 2.871 3.141 ( -3.341 -0.000 -3.341) 4.725 7.555 ( 0.540 -0.000 0.540) 0.763 7.565 ( 0.203 0.000 0.203) 0.287 7.571 ( -0.013 0.000 -0.013) 0.018 11.264 ( -0.400 0.000 -0.400) 0.565 11.409 ( 0.935 -0.000 0.935) 1.322 11.436 ( -1.345 0.000 -1.345) 1.902 13.475 ( 1.114 0.000 1.114) 1.576 13.637 ( 1.582 -0.000 1.582) 2.237 13.677 ( -1.566 0.000 -1.566) 2.215 14.071 ( -0.408 0.000 -0.408) 0.577 14.471 ( 2.990 0.000 2.990) 4.228 18.583 ( 0.001 0.000 0.001) 0.001 21.605 ( 5.352 0.000 5.352) 7.568 21.891 ( 3.736 0.000 3.736) 5.283 22.114 ( -11.473 -0.000 -11.473) 16.226 ======================= 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 1.10e-04 1.10e-04 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.786 ( -0.000 -0.279 0.000) 0.279 1.932 ( 0.000 0.309 0.000) 0.309 2.012 ( 0.000 5.090 -0.000) 5.090 2.017 ( 0.000 4.748 0.000) 4.748 2.132 ( 0.000 6.162 -0.000) 6.162 2.330 ( 0.000 0.165 0.000) 0.165 2.419 ( -0.000 -7.533 0.000) 7.533 2.695 ( -0.000 -0.035 0.000) 0.035 2.966 ( -0.000 -3.062 0.000) 3.062 3.042 ( 0.000 2.525 0.000) 2.525 3.048 ( -0.000 -0.733 0.000) 0.733 3.113 ( -0.000 -2.873 -0.000) 2.873 7.563 ( 0.000 0.313 0.000) 0.313 7.564 ( 0.000 0.112 0.000) 0.112 7.573 ( -0.000 -0.541 -0.000) 0.541 11.259 ( -0.000 -0.001 0.000) 0.001 11.372 ( 0.000 4.020 0.000) 4.020 11.468 ( -0.000 -3.746 0.000) 3.746 13.491 ( -0.000 -0.083 0.000) 0.083 13.604 ( 0.000 4.125 0.000) 4.125 13.709 ( -0.000 -4.404 0.000) 4.404 14.054 ( 0.000 1.777 0.000) 1.777 14.532 ( -0.000 -3.987 0.000) 3.987 18.584 ( -0.000 -0.057 0.000) 0.057 21.692 ( 0.000 2.516 0.000) 2.516 21.810 ( 0.000 10.155 0.000) 10.155 22.068 ( -0.000 -10.924 0.000) 10.924 =================== 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 10.0 330.077 330.077 330.077 -0.000 0.000 0.000 3/27000 20.0 36.910 36.910 36.910 -0.000 0.000 0.000 3/27000 30.0 17.175 17.175 17.175 -0.000 -0.000 0.000 3/27000 40.0 11.791 11.791 11.791 -0.000 -0.000 0.000 3/27000 50.0 9.246 9.246 9.246 -0.000 -0.000 0.000 3/27000 60.0 7.722 7.722 7.722 -0.000 -0.000 0.000 3/27000 70.0 6.674 6.674 6.674 -0.000 -0.000 0.000 3/27000 80.0 5.878 5.878 5.878 -0.000 -0.000 0.000 3/27000 90.0 5.241 5.241 5.241 -0.000 -0.000 0.000 3/27000 100.0 4.721 4.721 4.721 -0.000 -0.000 0.000 3/27000 110.0 4.294 4.294 4.294 -0.000 -0.000 0.000 3/27000 120.0 3.940 3.940 3.940 -0.000 -0.000 0.000 3/27000 130.0 3.644 3.644 3.644 -0.000 -0.000 0.000 3/27000 140.0 3.392 3.392 3.392 -0.000 -0.000 0.000 3/27000 150.0 3.175 3.175 3.175 -0.000 -0.000 0.000 3/27000 160.0 2.987 2.987 2.987 -0.000 -0.000 0.000 3/27000 170.0 2.822 2.822 2.822 -0.000 -0.000 0.000 3/27000 180.0 2.676 2.676 2.676 -0.000 -0.000 0.000 3/27000 190.0 2.546 2.546 2.546 -0.000 -0.000 0.000 3/27000 200.0 2.429 2.429 2.429 -0.000 -0.000 0.000 3/27000 210.0 2.323 2.323 2.323 -0.000 -0.000 0.000 3/27000 220.0 2.227 2.227 2.227 -0.000 -0.000 0.000 3/27000 230.0 2.140 2.140 2.140 -0.000 -0.000 0.000 3/27000 240.0 2.059 2.059 2.059 -0.000 -0.000 0.000 3/27000 250.0 1.985 1.985 1.985 -0.000 -0.000 0.000 3/27000 260.0 1.917 1.917 1.917 -0.000 -0.000 0.000 3/27000 270.0 1.853 1.853 1.853 -0.000 -0.000 0.000 3/27000 280.0 1.794 1.794 1.794 -0.000 -0.000 0.000 3/27000 290.0 1.739 1.739 1.739 -0.000 -0.000 0.000 3/27000 300.0 1.687 1.687 1.687 -0.000 -0.000 0.000 3/27000 310.0 1.639 1.639 1.639 -0.000 -0.000 0.000 3/27000 320.0 1.593 1.593 1.593 -0.000 -0.000 0.000 3/27000 330.0 1.550 1.550 1.550 -0.000 -0.000 0.000 3/27000 340.0 1.510 1.510 1.510 -0.000 -0.000 0.000 3/27000 350.0 1.471 1.471 1.471 -0.000 -0.000 0.000 3/27000 360.0 1.435 1.435 1.435 -0.000 -0.000 0.000 3/27000 370.0 1.400 1.400 1.400 -0.000 -0.000 0.000 3/27000 380.0 1.367 1.367 1.367 -0.000 -0.000 0.000 3/27000 390.0 1.335 1.335 1.335 -0.000 -0.000 0.000 3/27000 400.0 1.305 1.305 1.305 -0.000 -0.000 0.000 3/27000 410.0 1.277 1.277 1.277 -0.000 -0.000 0.000 3/27000 420.0 1.249 1.249 1.249 -0.000 -0.000 0.000 3/27000 430.0 1.223 1.223 1.223 -0.000 -0.000 0.000 3/27000 440.0 1.198 1.198 1.198 -0.000 -0.000 0.000 3/27000 450.0 1.174 1.174 1.174 -0.000 -0.000 0.000 3/27000 460.0 1.151 1.151 1.151 -0.000 -0.000 0.000 3/27000 470.0 1.129 1.129 1.129 -0.000 -0.000 0.000 3/27000 480.0 1.107 1.107 1.107 -0.000 -0.000 0.000 3/27000 490.0 1.087 1.087 1.087 -0.000 -0.000 0.000 3/27000 500.0 1.067 1.067 1.067 -0.000 -0.000 0.000 3/27000 510.0 1.048 1.048 1.048 -0.000 -0.000 0.000 3/27000 520.0 1.029 1.029 1.029 -0.000 -0.000 0.000 3/27000 530.0 1.011 1.011 1.011 -0.000 -0.000 0.000 3/27000 540.0 0.994 0.994 0.994 -0.000 -0.000 0.000 3/27000 550.0 0.978 0.978 0.978 -0.000 -0.000 0.000 3/27000 560.0 0.961 0.961 0.961 -0.000 -0.000 0.000 3/27000 570.0 0.946 0.946 0.946 -0.000 -0.000 0.000 3/27000 580.0 0.931 0.931 0.931 -0.000 -0.000 0.000 3/27000 590.0 0.916 0.916 0.916 -0.000 -0.000 0.000 3/27000 600.0 0.902 0.902 0.902 -0.000 -0.000 0.000 3/27000 610.0 0.888 0.888 0.888 -0.000 -0.000 0.000 3/27000 620.0 0.875 0.875 0.875 -0.000 -0.000 0.000 3/27000 630.0 0.862 0.862 0.862 -0.000 -0.000 0.000 3/27000 640.0 0.850 0.850 0.850 -0.000 -0.000 0.000 3/27000 650.0 0.837 0.837 0.837 -0.000 -0.000 0.000 3/27000 660.0 0.826 0.826 0.826 -0.000 -0.000 0.000 3/27000 670.0 0.814 0.814 0.814 -0.000 -0.000 0.000 3/27000 680.0 0.803 0.803 0.803 -0.000 -0.000 0.000 3/27000 690.0 0.792 0.792 0.792 -0.000 -0.000 0.000 3/27000 700.0 0.781 0.781 0.781 -0.000 -0.000 0.000 3/27000 710.0 0.771 0.771 0.771 -0.000 -0.000 0.000 3/27000 720.0 0.761 0.761 0.761 -0.000 -0.000 0.000 3/27000 730.0 0.751 0.751 0.751 -0.000 -0.000 0.000 3/27000 740.0 0.742 0.742 0.742 -0.000 -0.000 0.000 3/27000 750.0 0.732 0.732 0.732 -0.000 -0.000 0.000 3/27000 760.0 0.723 0.723 0.723 -0.000 -0.000 0.000 3/27000 770.0 0.714 0.714 0.714 -0.000 -0.000 0.000 3/27000 780.0 0.706 0.706 0.706 -0.000 -0.000 0.000 3/27000 790.0 0.697 0.697 0.697 -0.000 -0.000 0.000 3/27000 800.0 0.689 0.689 0.689 -0.000 -0.000 0.000 3/27000 810.0 0.681 0.681 0.681 -0.000 -0.000 0.000 3/27000 820.0 0.673 0.673 0.673 -0.000 -0.000 0.000 3/27000 830.0 0.665 0.665 0.665 -0.000 -0.000 0.000 3/27000 840.0 0.658 0.658 0.658 -0.000 -0.000 0.000 3/27000 850.0 0.650 0.650 0.650 -0.000 -0.000 0.000 3/27000 860.0 0.643 0.643 0.643 -0.000 -0.000 0.000 3/27000 870.0 0.636 0.636 0.636 -0.000 -0.000 0.000 3/27000 880.0 0.629 0.629 0.629 -0.000 -0.000 0.000 3/27000 890.0 0.623 0.623 0.623 -0.000 -0.000 0.000 3/27000 900.0 0.616 0.616 0.616 -0.000 -0.000 0.000 3/27000 910.0 0.610 0.610 0.610 -0.000 -0.000 0.000 3/27000 920.0 0.603 0.603 0.603 -0.000 -0.000 0.000 3/27000 930.0 0.597 0.597 0.597 -0.000 -0.000 0.000 3/27000 940.0 0.591 0.591 0.591 -0.000 -0.000 0.000 3/27000 950.0 0.585 0.585 0.585 -0.000 -0.000 0.000 3/27000 960.0 0.579 0.579 0.579 -0.000 -0.000 0.000 3/27000 970.0 0.574 0.574 0.574 -0.000 -0.000 0.000 3/27000 980.0 0.568 0.568 0.568 -0.000 -0.000 0.000 3/27000 990.0 0.562 0.562 0.562 -0.000 -0.000 0.000 3/27000 1000.0 0.557 0.557 0.557 -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 23:43:19]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|