----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 06:34:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [0. 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 5.059958915000000 5.059958915000000 b 5.059958915000000 0.000000000000000 5.059958915000000 c 5.059958915000000 5.059958915000000 0.000000000000000 Atomic positions (fractional): *1 Cl 0.75707819676663 0.24292180323337 0.24292180323337 35.453 2 Cl 0.24292180323337 0.75707819676663 0.24292180323337 35.453 3 Cl 0.75707819676663 0.24292180323337 0.75707819676663 35.453 4 Cl 0.24292180323337 0.75707819676663 0.75707819676663 35.453 5 Cl 0.24292180323337 0.24292180323337 0.75707819676663 35.453 6 Cl 0.75707819676663 0.75707819676663 0.24292180323337 35.453 *7 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 8 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 *9 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.119917830000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.119917830000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.119917830000000 Atomic positions (fractional): *1 Cl 0.24292180323337 0.00000000000000 0.00000000000000 35.453 > 1 2 Cl 0.50000000000000 0.74292180323337 0.00000000000000 35.453 > 2 3 Cl 0.50000000000000 0.25707819676663 0.00000000000000 35.453 > 3 4 Cl 0.75707819676663 0.00000000000000 0.00000000000000 35.453 > 4 5 Cl 0.50000000000000 0.00000000000000 0.74292180323337 35.453 > 5 6 Cl 0.00000000000000 0.00000000000000 0.75707819676663 35.453 > 6 7 Cl 0.24292180323337 0.50000000000000 0.50000000000000 35.453 > 1 8 Cl 0.50000000000000 0.24292180323337 0.50000000000000 35.453 > 2 9 Cl 0.50000000000000 0.75707819676663 0.50000000000000 35.453 > 3 10 Cl 0.75707819676663 0.50000000000000 0.50000000000000 35.453 > 4 11 Cl 0.50000000000000 0.50000000000000 0.24292180323337 35.453 > 5 12 Cl 0.00000000000000 0.50000000000000 0.25707819676663 35.453 > 6 13 Cl 0.74292180323337 0.00000000000000 0.50000000000000 35.453 > 1 14 Cl 0.00000000000000 0.74292180323337 0.50000000000000 35.453 > 2 15 Cl 0.00000000000000 0.25707819676663 0.50000000000000 35.453 > 3 16 Cl 0.25707819676663 0.00000000000000 0.50000000000000 35.453 > 4 17 Cl 0.00000000000000 0.00000000000000 0.24292180323337 35.453 > 5 18 Cl 0.50000000000000 0.00000000000000 0.25707819676663 35.453 > 6 19 Cl 0.74292180323337 0.50000000000000 0.00000000000000 35.453 > 1 20 Cl 0.00000000000000 0.24292180323337 0.00000000000000 35.453 > 2 21 Cl 0.00000000000000 0.75707819676663 0.00000000000000 35.453 > 3 22 Cl 0.25707819676663 0.50000000000000 0.00000000000000 35.453 > 4 23 Cl 0.00000000000000 0.50000000000000 0.74292180323337 35.453 > 5 24 Cl 0.50000000000000 0.50000000000000 0.75707819676663 35.453 > 6 *25 Rb 0.25000000000000 0.25000000000000 0.75000000000000 85.468 > 7 26 Rb 0.25000000000000 0.75000000000000 0.75000000000000 85.468 > 8 27 Rb 0.25000000000000 0.75000000000000 0.25000000000000 85.468 > 7 28 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 > 8 29 Rb 0.75000000000000 0.25000000000000 0.25000000000000 85.468 > 7 30 Rb 0.75000000000000 0.75000000000000 0.25000000000000 85.468 > 8 31 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 > 7 32 Rb 0.75000000000000 0.25000000000000 0.75000000000000 85.468 > 8 *33 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 > 9 34 Zr 0.00000000000000 0.50000000000000 0.50000000000000 91.224 > 9 35 Zr 0.50000000000000 0.00000000000000 0.50000000000000 91.224 > 9 36 Zr 0.50000000000000 0.50000000000000 0.00000000000000 91.224 > 9 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.119917830000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.119917830000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.119917830000000 Atomic positions (fractional): *1 Cl 0.24292180323337 0.00000000000000 0.00000000000000 35.453 > 1 2 Cl 0.50000000000000 0.74292180323337 0.00000000000000 35.453 > 2 3 Cl 0.50000000000000 0.25707819676663 0.00000000000000 35.453 > 3 4 Cl 0.75707819676663 0.00000000000000 0.00000000000000 35.453 > 4 5 Cl 0.50000000000000 0.00000000000000 0.74292180323337 35.453 > 5 6 Cl 0.00000000000000 0.00000000000000 0.75707819676663 35.453 > 6 7 Cl 0.24292180323337 0.50000000000000 0.50000000000000 35.453 > 1 8 Cl 0.50000000000000 0.24292180323337 0.50000000000000 35.453 > 2 9 Cl 0.50000000000000 0.75707819676663 0.50000000000000 35.453 > 3 10 Cl 0.75707819676663 0.50000000000000 0.50000000000000 35.453 > 4 11 Cl 0.50000000000000 0.50000000000000 0.24292180323337 35.453 > 5 12 Cl 0.00000000000000 0.50000000000000 0.25707819676663 35.453 > 6 13 Cl 0.74292180323337 0.00000000000000 0.50000000000000 35.453 > 1 14 Cl 0.00000000000000 0.74292180323337 0.50000000000000 35.453 > 2 15 Cl 0.00000000000000 0.25707819676663 0.50000000000000 35.453 > 3 16 Cl 0.25707819676663 0.00000000000000 0.50000000000000 35.453 > 4 17 Cl 0.00000000000000 0.00000000000000 0.24292180323337 35.453 > 5 18 Cl 0.50000000000000 0.00000000000000 0.25707819676663 35.453 > 6 19 Cl 0.74292180323337 0.50000000000000 0.00000000000000 35.453 > 1 20 Cl 0.00000000000000 0.24292180323337 0.00000000000000 35.453 > 2 21 Cl 0.00000000000000 0.75707819676663 0.00000000000000 35.453 > 3 22 Cl 0.25707819676663 0.50000000000000 0.00000000000000 35.453 > 4 23 Cl 0.00000000000000 0.50000000000000 0.74292180323337 35.453 > 5 24 Cl 0.50000000000000 0.50000000000000 0.75707819676663 35.453 > 6 *25 Rb 0.25000000000000 0.25000000000000 0.75000000000000 85.468 > 7 26 Rb 0.25000000000000 0.75000000000000 0.75000000000000 85.468 > 8 27 Rb 0.25000000000000 0.75000000000000 0.25000000000000 85.468 > 7 28 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 > 8 29 Rb 0.75000000000000 0.25000000000000 0.25000000000000 85.468 > 7 30 Rb 0.75000000000000 0.75000000000000 0.25000000000000 85.468 > 8 31 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 > 7 32 Rb 0.75000000000000 0.25000000000000 0.75000000000000 85.468 > 8 *33 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 > 9 34 Zr 0.00000000000000 0.50000000000000 0.50000000000000 91.224 > 9 35 Zr 0.50000000000000 0.00000000000000 0.50000000000000 91.224 > 9 36 Zr 0.50000000000000 0.50000000000000 0.00000000000000 91.224 > 9 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.0685783 0.0000000 0.0000000 0.0000000 3.0685783 0.0000000 0.0000000 0.0000000 3.0685783 -------------------------- Born effective charges -------------------------- 1 Cl -1.9021617 0.0000000 0.0000000 0.0000000 -0.7641546 0.0000000 0.0000000 0.0000000 -0.7641546 2 Cl -0.7641546 0.0000000 0.0000000 0.0000000 -1.9021617 0.0000000 0.0000000 0.0000000 -0.7641546 3 Cl -0.7641546 0.0000000 0.0000000 0.0000000 -1.9021617 0.0000000 0.0000000 0.0000000 -0.7641546 4 Cl -1.9021617 0.0000000 0.0000000 0.0000000 -0.7641546 0.0000000 0.0000000 0.0000000 -0.7641546 5 Cl -0.7641546 0.0000000 0.0000000 0.0000000 -0.7641546 0.0000000 0.0000000 0.0000000 -1.9021617 6 Cl -0.7641546 0.0000000 0.0000000 0.0000000 -0.7641546 0.0000000 0.0000000 0.0000000 -1.9021617 7 Rb 1.2833850 0.0000000 0.0000000 0.0000000 1.2833850 0.0000000 0.0000000 0.0000000 1.2833850 8 Rb 1.2833850 0.0000000 0.0000000 0.0000000 1.2833850 0.0000000 0.0000000 0.0000000 1.2833850 9 Zr 4.2941718 0.0000000 0.0000000 0.0000000 4.2941718 0.0000000 0.0000000 0.0000000 4.2941718 ---------------------------------------------------------------------------- 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: 0.006 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 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 06:34:20]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:34:20]------------------------- 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 5.059958915000000 5.059958915000000 b 5.059958915000000 0.000000000000000 5.059958915000000 c 5.059958915000000 5.059958915000000 0.000000000000000 Atomic positions (fractional): 1 Cl 0.75707819676663 0.24292180323337 0.24292180323337 35.453 2 Cl 0.24292180323337 0.75707819676663 0.24292180323337 35.453 3 Cl 0.75707819676663 0.24292180323337 0.75707819676663 35.453 4 Cl 0.24292180323337 0.75707819676663 0.75707819676663 35.453 5 Cl 0.24292180323337 0.24292180323337 0.75707819676663 35.453 6 Cl 0.75707819676663 0.75707819676663 0.24292180323337 35.453 7 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 8 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 9 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.119917830000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.119917830000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.119917830000000 Atomic positions (fractional): 1 Cl 0.24292180323337 0.00000000000000 0.00000000000000 35.453 > 1 2 Cl 0.50000000000000 0.74292180323337 0.00000000000000 35.453 > 2 3 Cl 0.50000000000000 0.25707819676663 0.00000000000000 35.453 > 3 4 Cl 0.75707819676663 0.00000000000000 0.00000000000000 35.453 > 4 5 Cl 0.50000000000000 0.00000000000000 0.74292180323337 35.453 > 5 6 Cl 0.00000000000000 0.00000000000000 0.75707819676663 35.453 > 6 7 Cl 0.24292180323337 0.50000000000000 0.50000000000000 35.453 > 1 8 Cl 0.50000000000000 0.24292180323337 0.50000000000000 35.453 > 2 9 Cl 0.50000000000000 0.75707819676663 0.50000000000000 35.453 > 3 10 Cl 0.75707819676663 0.50000000000000 0.50000000000000 35.453 > 4 11 Cl 0.50000000000000 0.50000000000000 0.24292180323337 35.453 > 5 12 Cl 0.00000000000000 0.50000000000000 0.25707819676663 35.453 > 6 13 Cl 0.74292180323337 0.00000000000000 0.50000000000000 35.453 > 1 14 Cl 0.00000000000000 0.74292180323337 0.50000000000000 35.453 > 2 15 Cl 0.00000000000000 0.25707819676663 0.50000000000000 35.453 > 3 16 Cl 0.25707819676663 0.00000000000000 0.50000000000000 35.453 > 4 17 Cl 0.00000000000000 0.00000000000000 0.24292180323337 35.453 > 5 18 Cl 0.50000000000000 0.00000000000000 0.25707819676663 35.453 > 6 19 Cl 0.74292180323337 0.50000000000000 0.00000000000000 35.453 > 1 20 Cl 0.00000000000000 0.24292180323337 0.00000000000000 35.453 > 2 21 Cl 0.00000000000000 0.75707819676663 0.00000000000000 35.453 > 3 22 Cl 0.25707819676663 0.50000000000000 0.00000000000000 35.453 > 4 23 Cl 0.00000000000000 0.50000000000000 0.74292180323337 35.453 > 5 24 Cl 0.50000000000000 0.50000000000000 0.75707819676663 35.453 > 6 25 Rb 0.25000000000000 0.25000000000000 0.75000000000000 85.468 > 25 26 Rb 0.25000000000000 0.75000000000000 0.75000000000000 85.468 > 26 27 Rb 0.25000000000000 0.75000000000000 0.25000000000000 85.468 > 25 28 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 > 26 29 Rb 0.75000000000000 0.25000000000000 0.25000000000000 85.468 > 25 30 Rb 0.75000000000000 0.75000000000000 0.25000000000000 85.468 > 26 31 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 > 25 32 Rb 0.75000000000000 0.25000000000000 0.75000000000000 85.468 > 26 33 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 > 33 34 Zr 0.00000000000000 0.50000000000000 0.50000000000000 91.224 > 33 35 Zr 0.50000000000000 0.00000000000000 0.50000000000000 91.224 > 33 36 Zr 0.50000000000000 0.50000000000000 0.00000000000000 91.224 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.0685783 0.0000000 0.0000000 0.0000000 3.0685783 0.0000000 0.0000000 0.0000000 3.0685783 -------------------------- Born effective charges -------------------------- 1 Cl -1.9021617 0.0000000 0.0000000 0.0000000 -0.7641546 0.0000000 0.0000000 0.0000000 -0.7641546 2 Cl -0.7641546 0.0000000 0.0000000 0.0000000 -1.9021617 0.0000000 0.0000000 0.0000000 -0.7641546 3 Cl -0.7641546 0.0000000 0.0000000 0.0000000 -1.9021617 0.0000000 0.0000000 0.0000000 -0.7641546 4 Cl -1.9021617 0.0000000 0.0000000 0.0000000 -0.7641546 0.0000000 0.0000000 0.0000000 -0.7641546 5 Cl -0.7641546 0.0000000 0.0000000 0.0000000 -0.7641546 0.0000000 0.0000000 0.0000000 -1.9021617 6 Cl -0.7641546 0.0000000 0.0000000 0.0000000 -0.7641546 0.0000000 0.0000000 0.0000000 -1.9021617 7 Rb 1.2833850 0.0000000 0.0000000 0.0000000 1.2833850 0.0000000 0.0000000 0.0000000 1.2833850 8 Rb 1.2833850 0.0000000 0.0000000 0.0000000 1.2833850 0.0000000 0.0000000 0.0000000 1.2833850 9 Zr 4.2941718 0.0000000 0.0000000 0.0000000 4.2941718 0.0000000 0.0000000 0.0000000 4.2941718 ---------------------------------------------------------------------------- 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[ 33, 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: -0.00000008 (zzz) -0.00000008 (zzz) -0.00000008 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:34:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:34:22]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: 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 5.059958915000000 5.059958915000000 b 5.059958915000000 0.000000000000000 5.059958915000000 c 5.059958915000000 5.059958915000000 0.000000000000000 Atomic positions (fractional): 1 Cl 0.75707819676663 0.24292180323337 0.24292180323337 35.453 2 Cl 0.24292180323337 0.75707819676663 0.24292180323337 35.453 3 Cl 0.75707819676663 0.24292180323337 0.75707819676663 35.453 4 Cl 0.24292180323337 0.75707819676663 0.75707819676663 35.453 5 Cl 0.24292180323337 0.24292180323337 0.75707819676663 35.453 6 Cl 0.75707819676663 0.75707819676663 0.24292180323337 35.453 7 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 8 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 9 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.119917830000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.119917830000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.119917830000000 Atomic positions (fractional): 1 Cl 0.24292180323337 0.00000000000000 0.00000000000000 35.453 > 1 2 Cl 0.50000000000000 0.74292180323337 0.00000000000000 35.453 > 2 3 Cl 0.50000000000000 0.25707819676663 0.00000000000000 35.453 > 3 4 Cl 0.75707819676663 0.00000000000000 0.00000000000000 35.453 > 4 5 Cl 0.50000000000000 0.00000000000000 0.74292180323337 35.453 > 5 6 Cl 0.00000000000000 0.00000000000000 0.75707819676663 35.453 > 6 7 Cl 0.24292180323337 0.50000000000000 0.50000000000000 35.453 > 1 8 Cl 0.50000000000000 0.24292180323337 0.50000000000000 35.453 > 2 9 Cl 0.50000000000000 0.75707819676663 0.50000000000000 35.453 > 3 10 Cl 0.75707819676663 0.50000000000000 0.50000000000000 35.453 > 4 11 Cl 0.50000000000000 0.50000000000000 0.24292180323337 35.453 > 5 12 Cl 0.00000000000000 0.50000000000000 0.25707819676663 35.453 > 6 13 Cl 0.74292180323337 0.00000000000000 0.50000000000000 35.453 > 1 14 Cl 0.00000000000000 0.74292180323337 0.50000000000000 35.453 > 2 15 Cl 0.00000000000000 0.25707819676663 0.50000000000000 35.453 > 3 16 Cl 0.25707819676663 0.00000000000000 0.50000000000000 35.453 > 4 17 Cl 0.00000000000000 0.00000000000000 0.24292180323337 35.453 > 5 18 Cl 0.50000000000000 0.00000000000000 0.25707819676663 35.453 > 6 19 Cl 0.74292180323337 0.50000000000000 0.00000000000000 35.453 > 1 20 Cl 0.00000000000000 0.24292180323337 0.00000000000000 35.453 > 2 21 Cl 0.00000000000000 0.75707819676663 0.00000000000000 35.453 > 3 22 Cl 0.25707819676663 0.50000000000000 0.00000000000000 35.453 > 4 23 Cl 0.00000000000000 0.50000000000000 0.74292180323337 35.453 > 5 24 Cl 0.50000000000000 0.50000000000000 0.75707819676663 35.453 > 6 25 Rb 0.25000000000000 0.25000000000000 0.75000000000000 85.468 > 25 26 Rb 0.25000000000000 0.75000000000000 0.75000000000000 85.468 > 26 27 Rb 0.25000000000000 0.75000000000000 0.25000000000000 85.468 > 25 28 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 > 26 29 Rb 0.75000000000000 0.25000000000000 0.25000000000000 85.468 > 25 30 Rb 0.75000000000000 0.75000000000000 0.25000000000000 85.468 > 26 31 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 > 25 32 Rb 0.75000000000000 0.25000000000000 0.75000000000000 85.468 > 26 33 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 > 33 34 Zr 0.00000000000000 0.50000000000000 0.50000000000000 91.224 > 33 35 Zr 0.50000000000000 0.00000000000000 0.50000000000000 91.224 > 33 36 Zr 0.50000000000000 0.50000000000000 0.00000000000000 91.224 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.0685783 0.0000000 0.0000000 0.0000000 3.0685783 0.0000000 0.0000000 0.0000000 3.0685783 -------------------------- Born effective charges -------------------------- 1 Cl -1.9021617 0.0000000 0.0000000 0.0000000 -0.7641546 0.0000000 0.0000000 0.0000000 -0.7641546 2 Cl -0.7641546 0.0000000 0.0000000 0.0000000 -1.9021617 0.0000000 0.0000000 0.0000000 -0.7641546 3 Cl -0.7641546 0.0000000 0.0000000 0.0000000 -1.9021617 0.0000000 0.0000000 0.0000000 -0.7641546 4 Cl -1.9021617 0.0000000 0.0000000 0.0000000 -0.7641546 0.0000000 0.0000000 0.0000000 -0.7641546 5 Cl -0.7641546 0.0000000 0.0000000 0.0000000 -0.7641546 0.0000000 0.0000000 0.0000000 -1.9021617 6 Cl -0.7641546 0.0000000 0.0000000 0.0000000 -0.7641546 0.0000000 0.0000000 0.0000000 -1.9021617 7 Rb 1.2833850 0.0000000 0.0000000 0.0000000 1.2833850 0.0000000 0.0000000 0.0000000 1.2833850 8 Rb 1.2833850 0.0000000 0.0000000 0.0000000 1.2833850 0.0000000 0.0000000 0.0000000 1.2833850 9 Zr 4.2941718 0.0000000 0.0000000 0.0000000 4.2941718 0.0000000 0.0000000 0.0000000 4.2941718 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000008 (zzz) -0.00000008 (zzz) -0.00000008 (zzz) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 9 9 9 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.65, Number of G-points: 307, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/35) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.452 ( 0.000 0.000 0.000) 0.000 0.452 ( 0.000 0.000 0.000) 0.000 0.452 ( 0.000 0.000 0.000) 0.000 1.464 ( 0.000 0.000 0.000) 0.000 1.464 ( 0.000 0.000 0.000) 0.000 1.464 ( 0.000 0.000 0.000) 0.000 1.608 ( 0.000 0.000 0.000) 0.000 1.608 ( 0.000 0.000 0.000) 0.000 1.608 ( 0.000 0.000 0.000) 0.000 2.487 ( 0.000 0.000 0.000) 0.000 2.487 ( 0.000 0.000 0.000) 0.000 2.487 ( 0.000 0.000 0.000) 0.000 4.262 ( 0.000 0.000 0.000) 0.000 4.262 ( 0.000 0.000 0.000) 0.000 4.262 ( 0.000 0.000 0.000) 0.000 4.575 ( 0.000 0.000 0.000) 0.000 4.575 ( 0.000 0.000 0.000) 0.000 4.575 ( 0.000 0.000 0.000) 0.000 7.726 ( 0.000 0.000 0.000) 0.000 7.726 ( 0.000 0.000 0.000) 0.000 9.238 ( 0.000 0.000 0.000) 0.000 9.238 ( 0.000 0.000 0.000) 0.000 9.238 ( 0.000 0.000 0.000) 0.000 9.695 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/35) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.275 ( -9.708 9.708 9.708) 16.814 0.275 ( -9.708 9.708 9.708) 16.814 0.438 ( -13.069 13.069 13.069) 22.636 0.614 ( -8.307 8.307 8.307) 14.389 0.654 ( -9.264 9.264 9.264) 16.046 0.654 ( -9.264 9.264 9.264) 16.046 1.454 ( 0.575 -0.575 -0.575) 0.995 1.459 ( 0.270 -0.270 -0.270) 0.468 1.459 ( 0.270 -0.270 -0.270) 0.468 1.627 ( -1.078 1.078 1.078) 1.867 1.627 ( -1.078 1.078 1.078) 1.867 2.149 ( 1.000 -1.000 -1.000) 1.732 2.472 ( 0.912 -0.912 -0.912) 1.579 2.513 ( -1.512 1.512 1.512) 2.619 2.513 ( -1.512 1.512 1.512) 2.619 4.240 ( 1.263 -1.263 -1.263) 2.188 4.240 ( 1.263 -1.263 -1.263) 2.188 4.561 ( 0.799 -0.799 -0.799) 1.384 4.561 ( 0.799 -0.799 -0.799) 1.384 4.574 ( -0.010 0.010 0.010) 0.018 4.662 ( -0.274 0.274 0.274) 0.475 7.732 ( -0.369 0.369 0.369) 0.639 7.732 ( -0.369 0.369 0.369) 0.639 9.232 ( 0.320 -0.320 -0.320) 0.554 9.232 ( 0.320 -0.320 -0.320) 0.554 9.680 ( 0.860 -0.860 -0.860) 1.489 10.389 ( 0.558 -0.558 -0.558) 0.967 ======================= Grid point 2 (3/35) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.589 ( -8.943 8.943 8.943) 15.490 0.589 ( -8.943 8.943 8.943) 15.490 0.853 ( -12.032 12.032 12.032) 20.840 0.916 ( -9.323 9.323 9.323) 16.148 0.956 ( -8.327 8.327 8.327) 14.422 0.956 ( -8.327 8.327 8.327) 14.422 1.431 ( 0.745 -0.745 -0.745) 1.290 1.452 ( -0.026 0.026 0.026) 0.044 1.452 ( -0.026 0.026 0.026) 0.044 1.672 ( -1.466 1.466 1.466) 2.539 1.672 ( -1.466 1.466 1.466) 2.539 2.095 ( 2.394 -2.394 -2.394) 4.147 2.428 ( 1.723 -1.723 -1.723) 2.984 2.578 ( -2.232 2.232 2.232) 3.866 2.578 ( -2.232 2.232 2.232) 3.866 4.188 ( 1.748 -1.748 -1.748) 3.027 4.188 ( 1.748 -1.748 -1.748) 3.027 4.524 ( 1.438 -1.438 -1.438) 2.491 4.524 ( 1.438 -1.438 -1.438) 2.491 4.579 ( -0.318 0.318 0.318) 0.550 4.670 ( -0.153 0.153 0.153) 0.266 7.749 ( -0.573 0.573 0.573) 0.992 7.749 ( -0.573 0.573 0.573) 0.992 9.218 ( 0.514 -0.514 -0.514) 0.891 9.218 ( 0.514 -0.514 -0.514) 0.891 9.642 ( 1.331 -1.331 -1.331) 2.305 10.364 ( 0.864 -0.864 -0.864) 1.497 ======================= Grid point 3 (4/35) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.845 ( -6.343 6.343 6.343) 10.987 0.845 ( -6.343 6.343 6.343) 10.987 1.166 ( -3.972 3.972 3.972) 6.879 1.166 ( -3.972 3.972 3.972) 6.879 1.196 ( -7.269 7.269 7.269) 12.590 1.218 ( -9.644 9.644 9.644) 16.703 1.415 ( -0.255 0.255 0.255) 0.442 1.476 ( -1.650 1.650 1.650) 2.858 1.476 ( -1.650 1.650 1.650) 2.858 1.715 ( -1.020 1.020 1.020) 1.767 1.715 ( -1.020 1.020 1.020) 1.767 1.987 ( 4.246 -4.246 -4.246) 7.355 2.363 ( 2.056 -2.056 -2.056) 3.561 2.647 ( -1.811 1.811 1.811) 3.136 2.647 ( -1.811 1.811 1.811) 3.136 4.136 ( 1.223 -1.223 -1.223) 2.118 4.136 ( 1.223 -1.223 -1.223) 2.118 4.472 ( 1.571 -1.571 -1.571) 2.722 4.472 ( 1.571 -1.571 -1.571) 2.722 4.596 ( -0.666 0.666 0.666) 1.154 4.669 ( 0.217 -0.217 -0.217) 0.375 7.767 ( -0.511 0.511 0.511) 0.886 7.767 ( -0.511 0.511 0.511) 0.886 9.201 ( 0.476 -0.476 -0.476) 0.825 9.201 ( 0.476 -0.476 -0.476) 0.825 9.599 ( 1.182 -1.182 -1.182) 2.047 10.336 ( 0.771 -0.771 -0.771) 1.335 ======================= Grid point 4 (5/35) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.994 ( -2.511 2.511 2.511) 4.349 0.994 ( -2.511 2.511 2.511) 4.349 1.226 ( -0.361 0.361 0.361) 0.626 1.226 ( -0.361 0.361 0.361) 0.626 1.364 ( -0.354 0.354 0.354) 0.612 1.370 ( -2.901 2.901 2.901) 5.025 1.542 ( -1.556 1.556 1.556) 2.695 1.542 ( -1.556 1.556 1.556) 2.695 1.568 ( -7.813 7.813 7.813) 13.533 1.734 ( -0.218 0.218 0.218) 0.377 1.734 ( -0.218 0.218 0.218) 0.377 1.813 ( 6.224 -6.224 -6.224) 10.781 2.307 ( 1.066 -1.066 -1.066) 1.847 2.689 ( -0.651 0.651 0.651) 1.128 2.689 ( -0.651 0.651 0.651) 1.128 4.111 ( 0.347 -0.347 -0.347) 0.602 4.111 ( 0.347 -0.347 -0.347) 0.602 4.431 ( 0.741 -0.741 -0.741) 1.283 4.431 ( 0.741 -0.741 -0.741) 1.283 4.619 ( -0.608 0.608 0.608) 1.053 4.657 ( 0.421 -0.421 -0.421) 0.730 7.780 ( -0.204 0.204 0.204) 0.353 7.780 ( -0.204 0.204 0.204) 0.353 9.189 ( 0.194 -0.194 -0.194) 0.337 9.189 ( 0.194 -0.194 -0.194) 0.337 9.571 ( 0.469 -0.469 -0.469) 0.813 10.318 ( 0.308 -0.308 -0.308) 0.533 ======================= Grid point 10 (6/35) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.278 ( 0.000 -0.000 15.993) 15.993 0.278 ( 0.000 -0.000 15.993) 15.993 0.467 ( 0.000 -0.000 1.312) 1.312 0.586 ( 0.000 -0.000 25.706) 25.706 0.768 ( 0.000 -0.000 20.779) 20.779 0.768 ( 0.000 -0.000 20.779) 20.779 1.447 ( -0.000 0.000 -1.476) 1.476 1.455 ( -0.000 0.000 -0.837) 0.837 1.455 ( -0.000 0.000 -0.837) 0.837 1.613 ( 0.000 -0.000 0.381) 0.381 1.613 ( 0.000 -0.000 0.381) 0.381 2.168 ( 0.000 -0.000 0.144) 0.144 2.503 ( 0.000 -0.000 1.472) 1.472 2.503 ( 0.000 -0.000 1.472) 1.472 2.505 ( 0.000 -0.000 1.566) 1.566 4.257 ( -0.000 0.000 -0.435) 0.435 4.257 ( -0.000 0.000 -0.435) 0.435 4.552 ( -0.000 0.000 -2.009) 2.009 4.552 ( -0.000 0.000 -2.009) 2.009 4.586 ( 0.000 -0.000 0.992) 0.992 4.634 ( -0.000 0.000 -1.981) 1.981 7.728 ( 0.000 -0.000 0.182) 0.182 7.770 ( 0.000 -0.000 4.132) 4.132 9.244 ( 0.000 -0.000 0.524) 0.524 9.244 ( 0.000 -0.000 0.524) 0.524 9.675 ( -0.000 0.000 -1.644) 1.644 10.334 ( -0.000 0.000 -5.874) 5.874 ======================= Grid point 11 (7/35) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.470 ( -5.644 5.644 9.987) 12.785 0.555 ( -7.895 7.895 12.586) 16.825 0.680 ( -12.019 12.019 3.638) 17.382 0.889 ( -3.066 3.066 22.119) 22.540 1.026 ( -2.250 2.250 18.918) 19.184 1.027 ( -2.386 2.386 19.472) 19.762 1.423 ( 0.279 -0.279 -1.846) 1.887 1.446 ( -0.225 0.225 -0.851) 0.909 1.448 ( -0.191 0.191 -0.932) 0.971 1.631 ( -1.211 1.211 0.289) 1.737 1.652 ( -2.525 2.525 0.383) 3.592 2.139 ( 2.481 -2.481 -0.215) 3.516 2.469 ( 2.541 -2.541 0.674) 3.656 2.541 ( -1.585 1.585 1.807) 2.880 2.575 ( -2.165 2.165 3.098) 4.356 4.208 ( 2.927 -2.927 -0.767) 4.210 4.234 ( 1.573 -1.573 -0.354) 2.252 4.518 ( 0.619 -0.619 -2.835) 2.967 4.521 ( 0.313 -0.313 -2.781) 2.816 4.593 ( 0.485 -0.485 1.265) 1.439 4.636 ( -1.767 1.767 -2.344) 3.426 7.736 ( -0.494 0.494 0.235) 0.737 7.804 ( 1.720 -1.720 5.849) 6.335 9.233 ( 1.194 -1.194 0.799) 1.868 9.243 ( 0.687 -0.687 0.659) 1.174 9.647 ( 0.705 -0.705 -2.007) 2.241 10.290 ( -2.501 2.501 -8.100) 8.838 ======================= Grid point 12 (8/35) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.720 ( -7.836 7.836 6.607) 12.902 0.841 ( -6.197 6.197 9.925) 13.241 0.972 ( -10.913 10.913 1.969) 15.559 1.177 ( -3.341 3.341 13.554) 14.354 1.243 ( -1.592 1.592 13.794) 13.977 1.259 ( -1.295 1.295 13.333) 13.459 1.408 ( -0.021 0.021 0.281) 0.282 1.454 ( -1.417 1.417 0.142) 2.009 1.459 ( -1.303 1.303 1.161) 2.178 1.667 ( -1.748 1.748 0.092) 2.474 1.710 ( -2.089 2.089 0.076) 2.956 2.055 ( 4.472 -4.472 -1.093) 6.418 2.411 ( 3.072 -3.072 0.399) 4.362 2.603 ( -2.227 2.227 1.494) 3.486 2.653 ( -1.572 1.572 2.889) 3.645 4.140 ( 2.093 -2.093 -0.784) 3.062 4.189 ( 2.198 -2.198 0.151) 3.112 4.467 ( 0.856 -0.856 -3.156) 3.380 4.479 ( 0.618 -0.618 -2.852) 2.983 4.598 ( 0.145 -0.145 1.103) 1.122 4.646 ( -1.254 1.254 -2.057) 2.716 7.753 ( -0.738 0.738 0.219) 1.067 7.826 ( 2.269 -2.269 6.133) 6.922 9.218 ( 1.153 -1.153 1.368) 2.129 9.229 ( 1.136 -1.136 0.600) 1.715 9.606 ( 0.920 -0.920 -1.781) 2.206 10.258 ( -2.989 2.989 -8.674) 9.649 ======================= Grid point 13 (9/35) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.931 ( -5.238 5.238 4.701) 8.773 1.022 ( -1.635 1.635 6.483) 6.883 1.173 ( -5.732 5.732 0.134) 8.107 1.241 ( 1.165 -1.165 0.809) 1.836 1.366 ( -1.005 1.005 3.775) 4.034 1.412 ( 1.628 -1.628 4.229) 4.816 1.481 ( -5.741 5.741 7.327) 10.936 1.525 ( -0.949 0.949 3.395) 3.651 1.530 ( -3.116 3.116 4.513) 6.307 1.708 ( -1.656 1.656 0.700) 2.445 1.727 ( -0.139 0.139 -2.189) 2.197 1.921 ( 6.363 -6.363 -1.159) 9.073 2.354 ( 2.774 -2.774 1.523) 4.208 2.663 ( -1.802 1.802 1.138) 2.791 2.696 ( -0.272 0.272 0.974) 1.047 4.110 ( 0.490 -0.490 0.429) 0.814 4.146 ( 1.952 -1.952 0.349) 2.782 4.422 ( 0.235 -0.235 -2.283) 2.308 4.436 ( 0.608 -0.608 -2.136) 2.303 4.610 ( -0.416 0.416 0.409) 0.717 4.645 ( -0.554 0.554 -1.615) 1.795 7.770 ( -0.614 0.614 0.127) 0.877 7.837 ( 2.549 -2.549 5.336) 6.440 9.209 ( 1.109 -1.109 0.400) 1.618 9.215 ( 1.076 -1.076 2.549) 2.969 9.573 ( 0.525 -0.525 -1.057) 1.292 10.234 ( -3.448 3.448 -8.298) 9.624 ======================= Grid point 14 (10/35) ======================= q-point: (-0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.033 ( 3.766 -3.766 -0.222) 5.331 1.035 ( -0.187 0.187 2.436) 2.450 1.231 ( -0.139 0.139 0.279) 0.341 1.235 ( -0.478 0.478 0.758) 1.016 1.399 ( 0.535 -0.535 -0.768) 1.078 1.414 ( 2.128 -2.128 3.682) 4.756 1.530 ( 0.912 -0.912 -1.970) 2.355 1.550 ( 0.433 -0.433 -0.454) 0.763 1.634 ( 4.377 -4.377 -6.397) 8.902 1.707 ( -2.617 2.617 2.635) 4.543 1.753 ( -0.786 0.786 1.936) 2.233 1.807 ( 1.215 -1.215 3.648) 4.033 2.335 ( 1.314 -1.314 3.497) 3.960 2.686 ( 0.772 -0.772 -1.497) 1.853 2.701 ( -0.385 0.385 0.996) 1.135 4.112 ( 1.095 -1.095 -0.273) 1.572 4.124 ( -0.370 0.370 2.025) 2.091 4.416 ( -0.458 0.458 -0.966) 1.163 4.416 ( -1.029 1.029 -0.324) 1.491 4.615 ( -0.123 0.123 -1.068) 1.082 4.644 ( -0.566 0.566 -0.420) 0.905 7.780 ( -0.180 0.180 0.006) 0.255 7.831 ( 2.621 -2.621 3.889) 5.372 9.192 ( 0.603 -0.603 0.157) 0.867 9.226 ( 1.134 -1.134 3.743) 4.072 9.564 ( -0.297 0.297 -0.164) 0.452 10.230 ( -3.976 3.976 -7.166) 9.109 ======================= Grid point 15 (11/35) ======================= q-point: (-0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.881 ( 6.741 -6.741 -5.410) 10.961 0.984 ( 5.673 -5.673 0.014) 8.023 1.212 ( 4.199 -4.199 -1.393) 6.100 1.218 ( 2.889 -2.889 0.263) 4.094 1.314 ( 4.500 -4.500 -1.061) 6.452 1.365 ( 8.449 -8.449 -2.305) 12.169 1.418 ( 2.703 -2.703 -2.926) 4.814 1.473 ( 0.992 -0.992 -3.661) 3.920 1.513 ( 2.454 -2.454 -1.161) 3.659 1.683 ( 0.840 -0.840 -2.596) 2.855 1.770 ( 1.249 -1.249 1.637) 2.408 1.942 ( -4.602 4.602 4.424) 7.869 2.368 ( -0.380 0.380 3.862) 3.899 2.637 ( 1.248 -1.248 -3.157) 3.617 2.696 ( 1.649 -1.649 0.501) 2.385 4.100 ( -0.599 0.599 -0.514) 0.991 4.164 ( -0.568 0.568 3.238) 3.337 4.436 ( -1.827 1.827 -0.134) 2.588 4.454 ( -1.811 1.811 0.894) 2.712 4.600 ( 0.315 -0.315 -0.790) 0.907 4.653 ( -0.645 0.645 -0.668) 1.130 7.778 ( 0.353 -0.353 -0.073) 0.505 7.809 ( 2.402 -2.402 2.352) 4.132 9.188 ( -0.122 0.122 -0.037) 0.176 9.244 ( 1.210 -1.210 3.983) 4.335 9.582 ( -1.145 1.145 0.471) 1.686 10.251 ( -4.172 4.172 -5.363) 7.973 ======================= Grid point 16 (12/35) ======================= q-point: (-0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.635 ( 8.981 -8.981 -7.036) 14.520 0.805 ( 9.927 -9.927 -0.632) 14.053 1.004 ( 9.444 -9.444 -5.243) 14.348 1.056 ( 11.810 -11.810 -3.106) 16.989 1.080 ( 10.483 -10.483 -3.086) 15.143 1.179 ( 8.880 -8.880 0.147) 12.559 1.404 ( -1.127 1.127 -0.693) 1.738 1.438 ( -0.463 0.463 -1.103) 1.282 1.470 ( 1.099 -1.099 0.353) 1.594 1.641 ( 0.393 -0.393 -2.469) 2.531 1.736 ( 2.729 -2.729 0.621) 3.908 2.064 ( -3.225 3.225 2.124) 5.031 2.424 ( -1.117 1.117 2.743) 3.166 2.570 ( 1.466 -1.466 -3.091) 3.722 2.643 ( 3.172 -3.172 -0.055) 4.487 4.129 ( -2.320 2.320 -0.183) 3.286 4.215 ( -0.723 0.723 3.077) 3.242 4.483 ( -2.278 2.278 -0.063) 3.222 4.505 ( -1.804 1.804 0.801) 2.674 4.588 ( 0.369 -0.369 0.067) 0.527 4.655 ( -0.413 0.413 -1.008) 1.165 7.765 ( 0.734 -0.734 -0.069) 1.040 7.780 ( 1.899 -1.899 1.107) 2.905 9.196 ( -0.701 0.701 -0.106) 0.997 9.256 ( 1.095 -1.095 2.674) 3.090 9.619 ( -1.611 1.611 0.534) 2.340 10.293 ( -3.680 3.680 -2.977) 5.996 ======================= Grid point 17 (13/35) ======================= q-point: (-0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.367 ( 10.390 -10.390 0.000) 14.693 0.549 ( 12.814 -12.814 0.000) 18.122 0.725 ( 15.272 -15.272 0.000) 21.598 0.743 ( 10.242 -10.242 0.000) 14.485 0.819 ( 11.396 -11.396 0.000) 16.116 0.933 ( 12.959 -12.959 0.000) 18.327 1.430 ( -1.385 1.385 0.000) 1.959 1.449 ( -0.669 0.669 0.000) 0.946 1.461 ( 0.164 -0.164 0.000) 0.232 1.617 ( 0.350 -0.350 0.000) 0.496 1.676 ( 2.725 -2.725 0.000) 3.854 2.131 ( -1.799 1.799 0.000) 2.545 2.465 ( -0.965 0.965 0.000) 1.365 2.518 ( 1.308 -1.308 0.000) 1.850 2.569 ( 3.252 -3.252 0.000) 4.599 4.188 ( -2.811 2.811 0.000) 3.976 4.250 ( -0.589 0.589 0.000) 0.833 4.529 ( -1.894 1.894 0.000) 2.678 4.545 ( -1.338 1.338 0.000) 1.892 4.583 ( 0.308 -0.308 0.000) 0.436 4.654 ( -0.174 0.174 0.000) 0.245 7.747 ( 0.793 -0.793 0.000) 1.121 7.752 ( 1.217 -1.217 0.000) 1.721 9.214 ( -0.880 0.880 0.000) 1.245 9.252 ( 0.703 -0.703 0.000) 0.994 9.658 ( -1.492 1.492 0.000) 2.110 10.345 ( -2.502 2.502 0.000) 3.538 ======================= Grid point 20 (14/35) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.504 ( 0.000 -0.000 1.864) 1.864 0.611 ( 0.000 -0.000 13.855) 13.855 0.611 ( 0.000 -0.000 13.855) 13.855 1.110 ( 0.000 -0.000 21.636) 21.636 1.221 ( 0.000 -0.000 18.428) 18.428 1.221 ( 0.000 -0.000 18.428) 18.428 1.402 ( -0.000 0.000 -2.508) 2.508 1.433 ( -0.000 0.000 -0.342) 0.342 1.433 ( -0.000 0.000 -0.342) 0.342 1.624 ( 0.000 -0.000 0.616) 0.616 1.624 ( 0.000 -0.000 0.616) 0.616 2.165 ( -0.000 0.000 -0.516) 0.516 2.548 ( 0.000 -0.000 2.430) 2.430 2.548 ( 0.000 -0.000 2.430) 2.430 2.550 ( 0.000 -0.000 2.353) 2.353 4.246 ( -0.000 0.000 -0.475) 0.475 4.246 ( -0.000 0.000 -0.475) 0.475 4.490 ( -0.000 0.000 -3.603) 3.603 4.490 ( -0.000 0.000 -3.603) 3.603 4.572 ( -0.000 0.000 -3.520) 3.520 4.615 ( 0.000 -0.000 1.557) 1.557 7.733 ( 0.000 -0.000 0.279) 0.279 7.913 ( 0.000 -0.000 8.928) 8.928 9.259 ( 0.000 -0.000 0.824) 0.824 9.259 ( 0.000 -0.000 0.824) 0.824 9.630 ( -0.000 0.000 -2.275) 2.275 10.143 ( -0.000 0.000 -11.368) 11.368 ======================= Grid point 21 (15/35) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.619 ( -7.385 7.385 3.590) 11.044 0.819 ( -5.243 5.243 11.103) 13.352 0.822 ( -5.966 5.966 8.757) 12.160 1.324 ( 0.745 -0.745 15.441) 15.477 1.334 ( 0.693 -0.693 1.514) 1.803 1.354 ( -0.170 0.170 2.716) 2.727 1.407 ( -2.303 2.303 0.189) 3.263 1.477 ( 0.569 -0.569 11.509) 11.537 1.490 ( -0.584 0.584 11.050) 11.081 1.643 ( -0.855 0.855 1.060) 1.608 1.659 ( -2.049 2.049 0.869) 3.025 2.127 ( 2.590 -2.590 -1.024) 3.803 2.501 ( 3.540 -3.540 2.194) 5.466 2.587 ( -1.090 1.090 2.260) 2.736 2.638 ( -2.417 2.417 2.302) 4.121 4.201 ( 3.042 -3.042 0.089) 4.302 4.228 ( 1.213 -1.213 -0.044) 1.716 4.442 ( 0.429 -0.429 -3.957) 4.003 4.445 ( 0.027 -0.027 -3.997) 3.997 4.566 ( -2.335 2.335 -3.527) 4.832 4.627 ( 0.411 -0.411 1.513) 1.621 7.742 ( -0.463 0.463 0.260) 0.705 7.985 ( 3.168 -3.168 10.394) 11.319 9.259 ( 0.802 -0.802 0.780) 1.376 9.260 ( 0.684 -0.684 1.618) 1.885 9.600 ( 0.460 -0.460 -2.016) 2.118 10.050 ( -3.683 3.683 -13.292) 14.276 ======================= Grid point 22 (16/35) ======================= q-point: ( 0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.849 ( -8.304 8.304 4.560) 12.598 1.030 ( -6.423 6.423 3.534) 9.746 1.037 ( -4.102 4.102 7.900) 9.801 1.289 ( 2.235 -2.235 -1.011) 3.318 1.355 ( -0.660 0.660 -2.305) 2.487 1.406 ( -2.548 2.548 -0.597) 3.652 1.510 ( -0.794 0.794 8.316) 8.391 1.586 ( 0.628 -0.628 8.983) 9.027 1.613 ( 1.022 -1.022 9.583) 9.692 1.679 ( -1.257 1.257 1.202) 2.145 1.708 ( -0.372 0.372 2.060) 2.126 2.034 ( 4.652 -4.652 -1.279) 6.701 2.452 ( 3.412 -3.412 3.358) 5.879 2.640 ( -1.648 1.648 1.762) 2.922 2.691 ( -0.908 0.908 0.337) 1.327 4.148 ( 2.035 -2.035 1.387) 3.195 4.196 ( 1.978 -1.978 0.475) 2.838 4.393 ( 0.020 -0.020 -3.346) 3.346 4.405 ( -0.326 0.326 -3.734) 3.762 4.579 ( -1.916 1.916 -2.848) 3.931 4.632 ( 0.365 -0.365 1.061) 1.180 7.757 ( -0.672 0.672 0.171) 0.966 8.003 ( 4.956 -4.956 9.172) 11.543 9.242 ( 1.329 -1.329 0.566) 1.963 9.276 ( 0.681 -0.681 3.929) 4.046 9.571 ( 0.444 -0.444 -1.350) 1.489 10.005 ( -5.642 5.642 -13.644) 15.806 ======================= Grid point 23 (17/35) ======================= q-point: ( 0.56 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.042 ( -3.503 3.503 5.184) 7.171 1.130 ( 2.434 -2.434 3.217) 4.711 1.176 ( -5.190 5.190 0.176) 7.341 1.230 ( 0.941 -0.941 -0.843) 1.576 1.345 ( -1.609 1.609 -3.639) 4.292 1.470 ( -2.225 2.225 1.464) 3.471 1.568 ( 0.934 -0.934 2.305) 2.657 1.616 ( 5.125 -5.125 3.354) 7.986 1.634 ( 0.525 -0.525 -1.342) 1.534 1.725 ( 1.292 -1.292 5.808) 6.088 1.736 ( -2.333 2.333 1.304) 3.548 1.907 ( 5.142 -5.142 -0.910) 7.328 2.431 ( 2.755 -2.755 5.043) 6.372 2.683 ( 0.593 -0.593 -2.135) 2.294 2.693 ( -1.432 1.432 1.350) 2.433 4.146 ( 0.284 -0.284 2.462) 2.495 4.150 ( 2.360 -2.360 0.030) 3.338 4.381 ( -1.309 1.309 -1.365) 2.300 4.382 ( -0.859 0.859 -2.668) 2.931 4.586 ( -1.153 1.153 -1.922) 2.521 4.635 ( 0.074 -0.074 0.412) 0.426 7.772 ( -0.532 0.532 0.058) 0.754 7.973 ( 5.189 -5.189 5.950) 9.447 9.217 ( 1.314 -1.314 0.294) 1.881 9.310 ( 1.376 -1.376 5.781) 6.100 9.555 ( -0.074 0.074 -0.595) 0.604 10.003 ( -6.885 6.885 -11.512) 15.077 ======================= Grid point 24 (18/35) ======================= q-point: (-0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.012 ( 7.692 -7.692 -0.912) 10.917 1.086 ( 2.744 -2.744 1.620) 4.205 1.241 ( -0.894 0.894 0.403) 1.327 1.267 ( -1.076 1.076 2.387) 2.831 1.341 ( -1.104 1.104 -3.741) 4.053 1.493 ( 3.295 -3.295 2.645) 5.358 1.496 ( 5.718 -5.718 -0.802) 8.126 1.515 ( 6.531 -6.531 -2.038) 9.458 1.544 ( 1.630 -1.630 -1.486) 2.743 1.712 ( 3.575 -3.575 -0.765) 5.113 1.788 ( -0.996 0.996 0.940) 1.694 1.886 ( -3.186 3.186 2.211) 5.018 2.431 ( 1.967 -1.967 3.977) 4.853 2.632 ( 1.217 -1.217 -2.703) 3.205 2.722 ( 0.025 -0.025 0.652) 0.653 4.104 ( 1.376 -1.376 -0.271) 1.965 4.178 ( -0.681 0.681 2.097) 2.308 4.389 ( -1.774 1.774 -1.132) 2.752 4.414 ( -2.147 2.147 0.022) 3.037 4.589 ( -0.524 0.524 -0.783) 1.078 4.638 ( -0.176 0.176 -0.166) 0.299 7.780 ( -0.115 0.115 -0.010) 0.162 7.913 ( 4.371 -4.371 2.526) 6.678 9.195 ( 0.766 -0.766 0.077) 1.086 9.328 ( 2.077 -2.077 4.116) 5.056 9.562 ( -0.834 0.834 -0.041) 1.180 10.059 ( -7.036 7.036 -6.182) 11.714 ======================= Grid point 25 (19/35) ======================= q-point: (-0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.811 ( 9.499 -9.499 0.000) 13.434 0.986 ( 6.645 -6.645 0.000) 9.397 1.187 ( 8.433 -8.433 0.000) 11.926 1.233 ( 3.689 -3.689 0.000) 5.216 1.301 ( 10.595 -10.595 0.000) 14.984 1.316 ( 2.944 -2.944 0.000) 4.163 1.410 ( 3.418 -3.418 0.000) 4.833 1.421 ( 0.304 -0.304 0.000) 0.430 1.504 ( 1.669 -1.669 0.000) 2.360 1.647 ( 1.503 -1.503 0.000) 2.125 1.789 ( 1.428 -1.428 0.000) 2.019 1.992 ( -4.389 4.389 0.000) 6.207 2.429 ( 0.164 -0.164 0.000) 0.233 2.585 ( 1.514 -1.514 0.000) 2.141 2.703 ( 2.001 -2.001 0.000) 2.830 4.094 ( -0.642 0.642 0.000) 0.908 4.211 ( -1.046 1.046 0.000) 1.479 4.430 ( -2.322 2.322 0.000) 3.283 4.464 ( -2.197 2.197 0.000) 3.107 4.592 ( -0.046 0.046 0.000) 0.066 4.641 ( -0.311 0.311 0.000) 0.440 7.777 ( 0.383 -0.383 0.000) 0.542 7.843 ( 3.121 -3.121 0.000) 4.413 9.187 ( -0.031 0.031 0.000) 0.044 9.307 ( 1.853 -1.853 0.000) 2.620 9.588 ( -1.424 1.424 0.000) 2.014 10.168 ( -5.701 5.701 0.000) 8.062 ======================= Grid point 30 (20/35) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.542 ( 0.000 -0.000 1.522) 1.522 0.880 ( 0.000 -0.000 10.576) 10.576 0.880 ( 0.000 -0.000 10.576) 10.576 1.338 ( -0.000 0.000 -2.967) 2.967 1.338 ( -0.000 0.000 -2.967) 2.967 1.345 ( -0.000 0.000 -2.482) 2.482 1.522 ( 0.000 -0.000 15.649) 15.649 1.595 ( 0.000 -0.000 4.643) 4.643 1.595 ( 0.000 -0.000 4.643) 4.643 1.686 ( 0.000 -0.000 9.995) 9.995 1.686 ( 0.000 -0.000 9.995) 9.995 2.138 ( -0.000 0.000 -2.046) 2.046 2.600 ( 0.000 -0.000 2.025) 2.025 2.601 ( 0.000 -0.000 2.187) 2.187 2.601 ( 0.000 -0.000 2.187) 2.187 4.241 ( 0.000 -0.000 0.173) 0.173 4.241 ( 0.000 -0.000 0.173) 0.173 4.401 ( -0.000 0.000 -4.210) 4.210 4.401 ( -0.000 0.000 -4.210) 4.210 4.490 ( -0.000 0.000 -3.631) 3.631 4.649 ( 0.000 -0.000 1.406) 1.406 7.740 ( 0.000 -0.000 0.245) 0.245 8.156 ( 0.000 -0.000 12.614) 12.614 9.277 ( 0.000 -0.000 0.748) 0.748 9.277 ( 0.000 -0.000 0.748) 0.748 9.584 ( -0.000 0.000 -1.791) 1.791 9.851 ( -0.000 0.000 -14.468) 14.468 ======================= Grid point 31 (21/35) ======================= q-point: ( 0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.668 ( -8.948 8.948 1.306) 12.722 1.011 ( -2.104 2.104 7.803) 8.351 1.035 ( -3.856 3.856 8.563) 10.151 1.293 ( 0.244 -0.244 -2.671) 2.693 1.305 ( -0.530 0.530 -4.027) 4.096 1.335 ( -1.134 1.134 -3.289) 3.659 1.622 ( -0.408 0.408 1.531) 1.636 1.632 ( -1.550 1.550 0.792) 2.330 1.647 ( 1.968 -1.968 9.675) 10.067 1.785 ( 2.056 -2.056 9.240) 9.687 1.801 ( 0.753 -0.753 9.947) 10.004 2.087 ( 2.206 -2.206 -2.645) 4.090 2.562 ( 2.903 -2.903 3.223) 5.220 2.631 ( -0.854 0.854 1.563) 1.976 2.664 ( -1.522 1.522 -0.081) 2.154 4.216 ( 2.305 -2.305 1.367) 3.535 4.236 ( 0.975 -0.975 0.890) 1.641 4.354 ( -0.140 0.140 -4.082) 4.087 4.354 ( 0.066 -0.066 -3.789) 3.791 4.492 ( -2.690 2.690 -2.768) 4.705 4.657 ( 0.516 -0.516 1.037) 1.268 7.747 ( -0.426 0.426 0.165) 0.625 8.232 ( 5.110 -5.110 10.775) 12.975 9.274 ( 0.895 -0.895 0.527) 1.371 9.309 ( -1.597 1.597 3.098) 3.834 9.564 ( 0.247 -0.247 -1.247) 1.295 9.734 ( -3.642 3.642 -14.412) 15.305 ======================= Grid point 32 (22/35) ======================= q-point: ( 0.56 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.911 ( -10.926 10.926 1.263) 15.504 1.122 ( -1.644 1.644 4.108) 4.721 1.179 ( -1.070 1.070 4.329) 4.586 1.265 ( 1.864 -1.864 -0.374) 2.663 1.277 ( -1.051 1.051 -3.768) 4.051 1.355 ( -5.721 5.721 -2.883) 8.589 1.637 ( 0.027 -0.027 0.015) 0.041 1.655 ( 3.554 -3.554 3.480) 6.113 1.687 ( -2.695 2.695 0.491) 3.843 1.775 ( 5.157 -5.157 3.528) 8.102 1.855 ( 2.754 -2.754 6.796) 7.833 1.986 ( 3.999 -3.999 -3.108) 6.453 2.547 ( 2.576 -2.576 4.584) 5.855 2.663 ( 0.044 -0.044 -2.675) 2.676 2.672 ( -1.529 1.529 0.876) 2.333 4.191 ( 1.552 -1.552 2.001) 2.970 4.208 ( 2.478 -2.478 0.496) 3.540 4.327 ( -1.052 1.052 -2.799) 3.169 4.334 ( -1.278 1.278 -1.702) 2.483 4.527 ( -2.377 2.377 -1.451) 3.662 4.651 ( 0.676 -0.676 0.497) 1.077 7.760 ( -0.618 0.618 0.062) 0.877 8.176 ( 7.326 -7.326 5.029) 11.517 9.252 ( 1.448 -1.448 0.233) 2.061 9.400 ( 0.017 -0.017 7.317) 7.317 9.547 ( 0.041 -0.041 -1.037) 1.039 9.704 ( -7.651 7.651 -11.884) 16.072 ======================= Grid point 33 (23/35) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.120 ( -3.384 3.384 0.000) 4.786 1.162 ( 5.408 -5.408 0.000) 7.648 1.179 ( -4.859 4.859 0.000) 6.872 1.223 ( -0.361 0.361 0.000) 0.511 1.282 ( -1.307 1.307 0.000) 1.849 1.483 ( -5.009 5.009 0.000) 7.084 1.594 ( 3.151 -3.151 0.000) 4.456 1.609 ( 2.763 -2.763 0.000) 3.908 1.652 ( 7.244 -7.244 0.000) 10.245 1.751 ( -2.601 2.601 0.000) 3.679 1.815 ( 4.948 -4.948 0.000) 6.997 1.881 ( 2.143 -2.143 0.000) 3.031 2.518 ( 3.073 -3.073 0.000) 4.347 2.634 ( 0.578 -0.578 0.000) 0.817 2.710 ( -1.325 1.325 0.000) 1.874 4.150 ( 2.686 -2.686 0.000) 3.798 4.184 ( 0.239 -0.239 0.000) 0.338 4.342 ( -1.644 1.644 0.000) 2.325 4.366 ( -2.108 2.108 0.000) 2.982 4.562 ( -1.503 1.503 0.000) 2.126 4.641 ( 0.415 -0.415 0.000) 0.588 7.773 ( -0.496 0.496 0.000) 0.701 8.047 ( 6.367 -6.367 0.000) 9.004 9.220 ( 1.392 -1.392 0.000) 1.969 9.408 ( 2.544 -2.544 0.000) 3.598 9.547 ( -0.467 0.467 0.000) 0.660 9.835 ( -9.329 9.329 0.000) 13.193 ======================= Grid point 40 (24/35) ======================= q-point: ( 0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.566 ( 0.000 -0.000 0.576) 0.576 1.073 ( 0.000 -0.000 6.708) 6.708 1.073 ( 0.000 -0.000 6.708) 6.708 1.250 ( -0.000 0.000 -4.388) 4.388 1.250 ( -0.000 0.000 -4.388) 4.388 1.304 ( -0.000 0.000 -1.059) 1.059 1.618 ( 0.000 -0.000 0.165) 0.165 1.618 ( 0.000 -0.000 0.165) 0.165 1.782 ( 0.000 -0.000 7.301) 7.301 1.895 ( 0.000 -0.000 5.554) 5.554 1.895 ( 0.000 -0.000 5.554) 5.554 2.080 ( -0.000 0.000 -2.645) 2.645 2.632 ( 0.000 -0.000 0.789) 0.789 2.635 ( 0.000 -0.000 0.812) 0.812 2.635 ( 0.000 -0.000 0.812) 0.812 4.260 ( 0.000 -0.000 1.609) 1.609 4.260 ( 0.000 -0.000 1.609) 1.609 4.316 ( -0.000 0.000 -3.360) 3.360 4.316 ( -0.000 0.000 -3.360) 3.360 4.429 ( -0.000 0.000 -1.585) 1.585 4.672 ( 0.000 -0.000 0.564) 0.564 7.743 ( 0.000 -0.000 0.097) 0.097 8.410 ( 0.000 -0.000 8.194) 8.194 9.289 ( 0.000 -0.000 0.302) 0.302 9.289 ( 0.000 -0.000 0.302) 0.302 9.553 ( -0.000 0.000 -2.342) 2.342 9.572 ( -0.000 0.000 -7.159) 7.159 ======================= Grid point 41 (25/35) ======================= q-point: (-0.44 -0.56 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.682 ( -9.172 9.172 0.000) 12.971 1.130 ( -0.894 0.894 0.000) 1.264 1.183 ( -5.516 5.516 0.000) 7.801 1.212 ( 0.461 -0.461 0.000) 0.653 1.227 ( -0.794 0.794 0.000) 1.122 1.295 ( 0.476 -0.476 0.000) 0.673 1.628 ( -0.633 0.633 0.000) 0.895 1.639 ( -1.720 1.720 0.000) 2.432 1.770 ( 4.071 -4.071 0.000) 5.757 1.891 ( 3.086 -3.086 0.000) 4.364 1.933 ( 0.119 -0.119 0.000) 0.168 2.035 ( 2.539 -2.539 0.000) 3.591 2.624 ( 1.372 -1.372 0.000) 1.941 2.639 ( -0.152 0.152 0.000) 0.215 2.649 ( -0.878 0.878 0.000) 1.241 4.251 ( 2.399 -2.399 0.000) 3.393 4.260 ( 1.644 -1.644 0.000) 2.325 4.287 ( -0.741 0.741 0.000) 1.048 4.296 ( -0.884 0.884 0.000) 1.250 4.460 ( -2.746 2.746 0.000) 3.884 4.669 ( 0.538 -0.538 0.000) 0.761 7.749 ( -0.408 0.408 0.000) 0.577 8.372 ( 6.806 -6.806 0.000) 9.625 9.280 ( 0.930 -0.930 0.000) 1.315 9.391 ( -7.950 7.950 0.000) 11.243 9.501 ( 1.295 -1.295 0.000) 1.831 9.556 ( -0.248 0.248 0.000) 0.351 ======================= Grid point 104 (26/35) ======================= q-point: ( 0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.605 ( 0.000 8.325 9.260) 12.453 0.774 ( 0.000 11.620 9.433) 14.967 0.833 ( 0.000 16.629 4.345) 17.188 1.139 ( 0.000 3.473 18.638) 18.959 1.222 ( 0.000 0.042 16.263) 16.263 1.253 ( 0.000 2.570 14.433) 14.660 1.405 ( 0.000 -0.178 0.931) 0.947 1.423 ( -0.000 -0.466 -1.599) 1.666 1.459 ( 0.000 1.999 0.040) 1.999 1.627 ( 0.000 0.423 0.611) 0.743 1.698 ( 0.000 5.453 -0.127) 5.454 2.108 ( -0.000 -4.842 -0.655) 4.886 2.465 ( -0.000 -3.090 0.975) 3.241 2.558 ( 0.000 0.890 2.188) 2.362 2.638 ( 0.000 3.700 2.817) 4.650 4.160 ( -0.000 -5.101 -0.084) 5.101 4.235 ( -0.000 -0.928 -0.658) 1.138 4.471 ( -0.000 -1.396 -3.287) 3.571 4.488 ( -0.000 -0.274 -3.509) 3.520 4.605 ( 0.000 -0.815 1.411) 1.629 4.620 ( -0.000 2.336 -2.647) 3.530 7.746 ( 0.000 1.256 0.135) 1.263 7.862 ( 0.000 -3.199 7.584) 8.231 9.217 ( -0.000 -2.446 0.970) 2.632 9.272 ( 0.000 1.168 1.109) 1.611 9.617 ( -0.000 -1.101 -2.034) 2.312 10.199 ( -0.000 2.431 -10.222) 10.507 ======================= Grid point 105 (27/35) ======================= q-point: ( 0.44 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.825 ( -3.349 9.361 7.679) 12.563 0.981 ( -1.372 7.206 6.977) 10.123 1.066 ( -2.869 14.530 1.924) 14.935 1.281 ( 1.729 -1.841 2.022) 3.236 1.346 ( -0.421 0.091 4.830) 4.849 1.385 ( -1.533 3.421 9.124) 9.864 1.428 ( -3.497 -0.417 1.149) 3.704 1.476 ( 2.194 0.889 6.777) 7.178 1.520 ( -1.021 1.927 9.482) 9.729 1.655 ( -1.833 1.167 0.864) 2.338 1.745 ( 0.614 4.085 -1.129) 4.282 2.020 ( 2.367 -6.720 -1.115) 7.211 2.431 ( 3.214 -1.973 1.912) 4.228 2.608 ( -2.550 0.988 1.845) 3.299 2.696 ( 0.116 2.202 1.408) 2.616 4.118 ( 0.203 -2.773 1.031) 2.965 4.202 ( 2.256 -1.280 -0.314) 2.613 4.422 ( -0.339 -1.205 -3.186) 3.423 4.442 ( 0.101 -0.530 -3.614) 3.654 4.605 ( 0.161 -0.465 0.598) 0.774 4.624 ( -1.054 1.247 -1.755) 2.397 7.763 ( -0.125 1.386 0.014) 1.392 7.900 ( 2.158 -2.968 7.737) 8.563 9.209 ( -0.038 -1.795 1.795) 2.539 9.285 ( 3.021 1.674 1.518) 3.772 9.583 ( 0.268 -0.993 -1.552) 1.862 10.124 ( -4.468 1.072 -11.130) 12.041 ======================= Grid point 106 (28/35) ======================= q-point: ( 0.56 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.018 ( -1.040 6.537 5.777) 8.786 1.089 ( 1.123 0.110 4.035) 4.190 1.217 ( -0.409 5.140 -0.225) 5.161 1.242 ( 1.286 -0.255 -0.786) 1.529 1.359 ( -1.903 0.476 -0.923) 2.168 1.466 ( -3.758 -2.166 0.295) 4.348 1.481 ( 1.041 1.749 -0.298) 2.057 1.578 ( -2.285 2.556 7.339) 8.100 1.633 ( 1.864 -0.156 8.283) 8.492 1.697 ( 0.780 1.421 -1.167) 1.997 1.757 ( 0.674 3.203 0.942) 3.406 1.896 ( 3.873 -6.573 -0.449) 7.643 2.404 ( 4.383 -0.515 3.569) 5.676 2.666 ( -2.550 0.885 1.333) 3.011 2.707 ( 0.887 0.210 -0.740) 1.174 4.121 ( 0.020 0.011 2.229) 2.229 4.158 ( 2.713 -1.300 0.020) 3.009 4.391 ( -1.225 -0.181 -2.150) 2.481 4.403 ( -0.713 -0.594 -2.711) 2.865 4.607 ( -0.445 -0.171 -0.131) 0.495 4.627 ( -0.779 0.392 -1.111) 1.412 7.776 ( -0.106 0.620 -0.061) 0.632 7.919 ( 4.348 -1.220 6.441) 7.867 9.214 ( 0.789 -0.827 2.200) 2.479 9.281 ( 3.989 0.979 2.442) 4.779 9.560 ( -0.043 -0.400 -0.766) 0.866 10.081 ( -8.337 0.208 -10.627) 13.509 ======================= Grid point 114 (29/35) ======================= q-point: ( 0.44 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.736 ( 0.000 13.935 3.192) 14.296 0.969 ( 0.000 8.021 7.346) 10.876 0.972 ( 0.000 6.859 8.528) 10.944 1.300 ( -0.000 -1.945 -2.121) 2.878 1.369 ( -0.000 0.581 -2.922) 2.980 1.376 ( 0.000 3.423 -2.243) 4.093 1.489 ( 0.000 -3.148 12.185) 12.585 1.587 ( 0.000 -1.520 8.949) 9.077 1.619 ( 0.000 2.405 4.193) 4.834 1.680 ( 0.000 -0.564 10.595) 10.610 1.707 ( 0.000 2.509 2.578) 3.598 2.085 ( -0.000 -4.878 -1.692) 5.163 2.510 ( -0.000 -3.379 3.096) 4.583 2.606 ( 0.000 0.446 2.008) 2.057 2.681 ( 0.000 2.794 0.803) 2.907 4.176 ( -0.000 -4.020 1.450) 4.273 4.227 ( -0.000 -1.162 0.128) 1.169 4.390 ( -0.000 -0.714 -3.990) 4.053 4.400 ( -0.000 -0.120 -4.287) 4.289 4.552 ( 0.000 3.763 -3.150) 4.907 4.636 ( 0.000 -1.138 1.342) 1.760 7.750 ( 0.000 0.979 0.189) 0.998 8.070 ( 0.000 -6.096 10.692) 12.308 9.255 ( 0.000 -1.576 2.715) 3.139 9.296 ( 0.000 1.720 1.009) 1.994 9.576 ( -0.000 -0.645 -1.575) 1.702 9.920 ( -0.000 4.360 -14.571) 15.209 ======================= Grid point 115 (30/35) ======================= q-point: ( 0.56 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.956 ( -3.026 13.921 3.957) 14.785 1.108 ( -0.158 5.526 3.978) 6.811 1.134 ( -1.570 4.907 4.959) 7.152 1.260 ( 0.020 -1.875 -1.638) 2.490 1.331 ( 1.075 0.336 -3.046) 3.248 1.402 ( -2.350 4.991 -3.224) 6.390 1.520 ( -2.044 -9.221 4.110) 10.301 1.645 ( 1.215 0.719 3.437) 3.715 1.680 ( -1.783 2.094 2.480) 3.703 1.740 ( 2.195 -0.136 3.580) 4.202 1.790 ( 2.839 0.066 9.223) 9.650 1.989 ( 1.854 -6.437 -2.108) 7.022 2.506 ( 3.205 -1.536 4.581) 5.797 2.645 ( -2.320 0.548 1.339) 2.734 2.696 ( 0.311 0.843 -1.530) 1.774 4.163 ( 0.810 -1.564 2.749) 3.265 4.206 ( 2.058 -1.607 0.667) 2.695 4.349 ( -1.292 -0.195 -3.230) 3.484 4.357 ( -0.962 -0.039 -3.850) 3.969 4.567 ( -0.493 3.299 -2.123) 3.955 4.633 ( -0.126 -1.605 0.849) 1.820 7.765 ( -0.155 1.078 0.084) 1.093 8.084 ( 3.500 -6.023 7.854) 10.498 9.270 ( 2.762 -0.117 3.043) 4.111 9.331 ( 0.355 0.927 3.555) 3.691 9.555 ( 0.033 -0.420 -0.933) 1.024 9.835 ( -6.090 3.686 -14.191) 15.877 ======================= Grid point 116 (31/35) ======================= q-point: (-0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.130 ( 2.009 2.546 3.895) 5.068 1.157 ( 4.339 -3.187 1.673) 5.638 1.211 ( -1.267 4.566 0.581) 4.774 1.229 ( -0.677 3.497 -0.479) 3.594 1.302 ( -1.274 1.286 -3.574) 4.006 1.449 ( -3.414 -10.961 -0.592) 11.496 1.466 ( -4.865 1.660 -0.873) 5.214 1.642 ( 4.350 0.276 -0.252) 4.366 1.720 ( 3.782 -1.467 2.620) 4.829 1.751 ( 0.943 1.212 1.960) 2.490 1.815 ( 5.160 -0.115 2.612) 5.785 1.887 ( 1.599 -1.997 -0.442) 2.596 2.503 ( 4.093 -1.176 4.371) 6.103 2.656 ( 0.746 -0.453 -2.653) 2.793 2.698 ( -2.070 0.630 0.574) 2.238 4.161 ( 3.326 -1.334 0.263) 3.593 4.179 ( 0.811 0.487 2.271) 2.460 4.343 ( -2.362 0.416 -2.164) 3.230 4.352 ( -3.218 0.464 -1.169) 3.455 4.585 ( 0.052 2.574 -0.869) 2.717 4.625 ( -0.754 -1.808 0.194) 1.968 7.776 ( -0.116 0.423 0.009) 0.438 8.043 ( 6.075 -2.940 3.613) 7.656 9.253 ( 4.635 1.020 0.888) 4.828 9.368 ( 1.327 -2.157 4.675) 5.317 9.549 ( -0.387 0.185 -0.355) 0.557 9.842 ( -11.481 3.466 -8.750) 14.846 ======================= Grid point 117 (32/35) ======================= q-point: (-0.22 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.002 ( 7.795 -9.212 0.000) 12.068 1.100 ( 4.575 -3.666 -0.000) 5.863 1.208 ( -0.258 -8.697 0.000) 8.701 1.267 ( -1.494 -0.506 0.000) 1.578 1.358 ( 1.187 8.036 -0.000) 8.124 1.387 ( -2.540 -3.586 0.000) 4.394 1.484 ( -0.849 -4.664 0.000) 4.741 1.562 ( 8.234 -0.110 -0.000) 8.234 1.658 ( 9.273 1.248 -0.000) 9.356 1.703 ( 6.350 -4.804 -0.000) 7.963 1.767 ( -1.449 -1.948 0.000) 2.428 1.941 ( -1.263 7.073 -0.000) 7.185 2.475 ( 3.729 -0.378 -0.000) 3.748 2.619 ( 1.443 -0.681 -0.000) 1.596 2.719 ( -0.649 -0.650 0.000) 0.919 4.121 ( 2.753 0.502 -0.000) 2.799 4.198 ( 0.050 1.249 -0.000) 1.250 4.371 ( -3.042 1.033 0.000) 3.212 4.394 ( -3.947 0.605 0.000) 3.993 4.602 ( 0.710 1.898 -0.000) 2.026 4.617 ( -1.586 -1.961 0.000) 2.523 7.775 ( -0.082 -0.763 0.000) 0.767 7.975 ( 7.598 0.922 -0.000) 7.653 9.223 ( 3.504 1.143 -0.000) 3.686 9.347 ( 1.699 -2.746 0.000) 3.229 9.560 ( -1.022 0.722 0.000) 1.251 9.961 ( -12.477 1.676 0.000) 12.589 ======================= Grid point 124 (33/35) ======================= q-point: ( 0.56 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.776 ( 0.000 16.161 0.796) 16.181 1.118 ( 0.000 3.496 5.580) 6.585 1.145 ( 0.000 4.417 7.143) 8.398 1.244 ( 0.000 -0.556 -2.974) 3.026 1.284 ( 0.000 3.842 -5.481) 6.693 1.308 ( 0.000 0.242 -1.958) 1.973 1.639 ( 0.000 2.138 0.227) 2.150 1.655 ( 0.000 2.765 0.369) 2.790 1.673 ( 0.000 -9.619 4.306) 10.539 1.851 ( 0.000 -3.556 6.394) 7.316 1.895 ( 0.000 0.013 5.569) 5.569 2.029 ( 0.000 -4.601 -3.037) 5.513 2.592 ( 0.000 -1.604 3.967) 4.279 2.638 ( -0.000 0.206 0.759) 0.787 2.666 ( 0.000 0.928 -2.144) 2.336 4.221 ( 0.000 -2.281 2.562) 3.430 4.246 ( -0.000 -1.151 1.625) 1.991 4.304 ( 0.000 -0.380 -3.543) 3.563 4.312 ( -0.000 -0.240 -3.423) 3.431 4.498 ( 0.000 4.444 -1.436) 4.670 4.658 ( -0.000 -1.263 0.545) 1.375 7.753 ( 0.000 0.894 0.077) 0.897 8.274 ( 0.000 -9.355 6.102) 11.169 9.313 ( -0.000 2.095 0.408) 2.134 9.354 ( 0.000 2.743 6.774) 7.308 9.548 ( 0.000 -0.253 -1.819) 1.837 9.604 ( 0.000 3.117 -11.991) 12.390 ======================= Grid point 125 (34/35) ======================= q-point: (-0.33 -0.56 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.997 ( -3.847 17.268 -0.000) 17.691 1.175 ( 1.562 2.212 -0.000) 2.708 1.210 ( 0.716 0.231 -0.000) 0.752 1.233 ( -1.059 -0.747 0.000) 1.296 1.283 ( 1.996 -0.282 -0.000) 2.016 1.342 ( -5.533 7.107 -0.000) 9.007 1.565 ( -1.485 -13.692 0.000) 13.772 1.660 ( 1.846 2.343 -0.000) 2.983 1.704 ( -1.732 3.865 -0.000) 4.235 1.824 ( 3.906 -3.902 -0.000) 5.521 1.908 ( 3.026 -1.138 -0.000) 3.233 1.939 ( 1.814 -5.257 0.000) 5.561 2.591 ( 3.274 -1.435 -0.000) 3.574 2.642 ( 0.208 0.129 -0.000) 0.245 2.666 ( -2.534 0.616 0.000) 2.607 4.211 ( 1.869 -0.774 -0.000) 2.023 4.220 ( 3.247 -1.788 -0.000) 3.707 4.296 ( -2.467 0.175 0.000) 2.474 4.305 ( -2.805 0.161 0.000) 2.810 4.541 ( -0.420 3.908 -0.000) 3.930 4.643 ( -0.034 -1.807 0.000) 1.808 7.766 ( -0.145 1.015 -0.000) 1.025 8.183 ( 4.228 -7.650 0.000) 8.741 9.300 ( 5.553 2.150 -0.000) 5.955 9.449 ( 1.043 -3.137 0.000) 3.306 9.534 ( -1.585 1.693 -0.000) 2.319 9.604 ( -8.875 5.400 0.000) 10.389 ======================= Grid point 209 (35/35) ======================= q-point: ( 0.67 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 3.43e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.148 ( -0.000 12.503 5.070) 13.492 1.195 ( -0.000 0.388 3.516) 3.537 1.205 ( -0.000 5.157 0.128) 5.158 1.233 ( 0.000 0.867 -1.354) 1.608 1.316 ( -0.000 1.736 -3.239) 3.675 1.371 ( -0.000 -11.659 0.183) 11.661 1.404 ( -0.000 -1.336 -3.844) 4.069 1.705 ( 0.000 0.019 3.009) 3.009 1.719 ( -0.000 4.857 0.987) 4.957 1.772 ( 0.000 -2.307 1.731) 2.884 1.897 ( -0.000 0.163 5.356) 5.358 1.907 ( -0.000 -4.504 -1.573) 4.771 2.573 ( -0.000 0.014 4.622) 4.622 2.642 ( -0.000 0.143 0.568) 0.585 2.674 ( 0.000 -0.084 -3.176) 3.177 4.196 ( -0.000 0.113 3.479) 3.481 4.218 ( 0.000 -1.136 1.550) 1.922 4.299 ( 0.000 -0.126 -3.269) 3.271 4.308 ( 0.000 -0.114 -3.280) 3.282 4.587 ( -0.000 3.383 -0.854) 3.489 4.615 ( 0.000 -2.696 0.364) 2.720 7.775 ( -0.000 0.579 0.019) 0.579 8.120 ( -0.000 -2.811 4.206) 5.059 9.352 ( -0.000 -2.053 8.007) 8.266 9.375 ( -0.000 3.361 0.691) 3.431 9.544 ( -0.000 -0.141 -0.438) 0.460 9.666 ( 0.000 0.738 -12.598) 12.620 =================== 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 3/19683 10.0 3.570 3.570 3.570 -0.000 -0.000 0.000 3/19683 20.0 1.729 1.729 1.729 -0.000 -0.000 0.000 3/19683 30.0 1.135 1.135 1.135 -0.000 -0.000 0.000 3/19683 40.0 0.848 0.848 0.848 -0.000 -0.000 0.000 3/19683 50.0 0.682 0.682 0.682 -0.000 -0.000 0.000 3/19683 60.0 0.574 0.574 0.574 -0.000 -0.000 0.000 3/19683 70.0 0.499 0.499 0.499 -0.000 -0.000 0.000 3/19683 80.0 0.444 0.444 0.444 -0.000 -0.000 0.000 3/19683 90.0 0.402 0.402 0.402 -0.000 -0.000 0.000 3/19683 100.0 0.368 0.368 0.368 -0.000 -0.000 0.000 3/19683 110.0 0.341 0.341 0.341 -0.000 -0.000 0.000 3/19683 120.0 0.318 0.318 0.318 -0.000 -0.000 0.000 3/19683 130.0 0.299 0.299 0.299 -0.000 -0.000 0.000 3/19683 140.0 0.282 0.282 0.282 -0.000 -0.000 0.000 3/19683 150.0 0.266 0.266 0.266 -0.000 -0.000 0.000 3/19683 160.0 0.253 0.253 0.253 -0.000 -0.000 0.000 3/19683 170.0 0.241 0.241 0.241 -0.000 -0.000 0.000 3/19683 180.0 0.230 0.230 0.230 -0.000 -0.000 0.000 3/19683 190.0 0.220 0.220 0.220 -0.000 -0.000 0.000 3/19683 200.0 0.211 0.211 0.211 -0.000 -0.000 0.000 3/19683 210.0 0.203 0.203 0.203 -0.000 -0.000 0.000 3/19683 220.0 0.195 0.195 0.195 -0.000 -0.000 0.000 3/19683 230.0 0.188 0.188 0.188 -0.000 -0.000 0.000 3/19683 240.0 0.181 0.181 0.181 -0.000 -0.000 0.000 3/19683 250.0 0.175 0.175 0.175 -0.000 -0.000 0.000 3/19683 260.0 0.169 0.169 0.169 -0.000 -0.000 0.000 3/19683 270.0 0.163 0.163 0.163 -0.000 -0.000 0.000 3/19683 280.0 0.158 0.158 0.158 -0.000 -0.000 0.000 3/19683 290.0 0.153 0.153 0.153 -0.000 -0.000 0.000 3/19683 300.0 0.149 0.149 0.149 -0.000 -0.000 0.000 3/19683 310.0 0.145 0.145 0.145 -0.000 -0.000 0.000 3/19683 320.0 0.141 0.141 0.141 -0.000 -0.000 0.000 3/19683 330.0 0.137 0.137 0.137 -0.000 -0.000 0.000 3/19683 340.0 0.133 0.133 0.133 -0.000 -0.000 0.000 3/19683 350.0 0.130 0.130 0.130 -0.000 -0.000 0.000 3/19683 360.0 0.126 0.126 0.126 -0.000 -0.000 0.000 3/19683 370.0 0.123 0.123 0.123 -0.000 -0.000 0.000 3/19683 380.0 0.120 0.120 0.120 -0.000 -0.000 0.000 3/19683 390.0 0.117 0.117 0.117 -0.000 -0.000 0.000 3/19683 400.0 0.115 0.115 0.115 -0.000 -0.000 0.000 3/19683 410.0 0.112 0.112 0.112 -0.000 -0.000 0.000 3/19683 420.0 0.110 0.110 0.110 -0.000 -0.000 0.000 3/19683 430.0 0.107 0.107 0.107 -0.000 -0.000 0.000 3/19683 440.0 0.105 0.105 0.105 -0.000 -0.000 0.000 3/19683 450.0 0.103 0.103 0.103 -0.000 -0.000 0.000 3/19683 460.0 0.101 0.101 0.101 -0.000 -0.000 0.000 3/19683 470.0 0.099 0.099 0.099 -0.000 -0.000 0.000 3/19683 480.0 0.097 0.097 0.097 -0.000 -0.000 0.000 3/19683 490.0 0.095 0.095 0.095 -0.000 -0.000 0.000 3/19683 500.0 0.093 0.093 0.093 -0.000 -0.000 0.000 3/19683 510.0 0.092 0.092 0.092 -0.000 -0.000 0.000 3/19683 520.0 0.090 0.090 0.090 -0.000 -0.000 0.000 3/19683 530.0 0.088 0.088 0.088 -0.000 -0.000 0.000 3/19683 540.0 0.087 0.087 0.087 -0.000 -0.000 0.000 3/19683 550.0 0.085 0.085 0.085 -0.000 -0.000 0.000 3/19683 560.0 0.084 0.084 0.084 -0.000 -0.000 0.000 3/19683 570.0 0.082 0.082 0.082 -0.000 -0.000 0.000 3/19683 580.0 0.081 0.081 0.081 -0.000 -0.000 0.000 3/19683 590.0 0.080 0.080 0.080 -0.000 -0.000 0.000 3/19683 600.0 0.078 0.078 0.078 -0.000 -0.000 0.000 3/19683 610.0 0.077 0.077 0.077 -0.000 -0.000 0.000 3/19683 620.0 0.076 0.076 0.076 -0.000 -0.000 0.000 3/19683 630.0 0.075 0.075 0.075 -0.000 -0.000 0.000 3/19683 640.0 0.074 0.074 0.074 -0.000 -0.000 0.000 3/19683 650.0 0.073 0.073 0.073 -0.000 -0.000 0.000 3/19683 660.0 0.072 0.072 0.072 -0.000 -0.000 0.000 3/19683 670.0 0.071 0.071 0.071 -0.000 -0.000 0.000 3/19683 680.0 0.070 0.070 0.070 -0.000 -0.000 0.000 3/19683 690.0 0.069 0.069 0.069 -0.000 -0.000 0.000 3/19683 700.0 0.068 0.068 0.068 -0.000 -0.000 0.000 3/19683 710.0 0.067 0.067 0.067 -0.000 -0.000 0.000 3/19683 720.0 0.066 0.066 0.066 -0.000 -0.000 0.000 3/19683 730.0 0.065 0.065 0.065 -0.000 -0.000 0.000 3/19683 740.0 0.064 0.064 0.064 -0.000 -0.000 0.000 3/19683 750.0 0.063 0.063 0.063 -0.000 -0.000 0.000 3/19683 760.0 0.063 0.063 0.063 -0.000 -0.000 0.000 3/19683 770.0 0.062 0.062 0.062 -0.000 -0.000 0.000 3/19683 780.0 0.061 0.061 0.061 -0.000 -0.000 0.000 3/19683 790.0 0.060 0.060 0.060 -0.000 -0.000 0.000 3/19683 800.0 0.060 0.060 0.060 -0.000 -0.000 0.000 3/19683 810.0 0.059 0.059 0.059 -0.000 -0.000 0.000 3/19683 820.0 0.058 0.058 0.058 -0.000 -0.000 0.000 3/19683 830.0 0.057 0.057 0.057 -0.000 -0.000 0.000 3/19683 840.0 0.057 0.057 0.057 -0.000 -0.000 0.000 3/19683 850.0 0.056 0.056 0.056 -0.000 -0.000 0.000 3/19683 860.0 0.056 0.056 0.056 -0.000 -0.000 0.000 3/19683 870.0 0.055 0.055 0.055 -0.000 -0.000 0.000 3/19683 880.0 0.054 0.054 0.054 -0.000 -0.000 0.000 3/19683 890.0 0.054 0.054 0.054 -0.000 -0.000 0.000 3/19683 900.0 0.053 0.053 0.053 -0.000 -0.000 0.000 3/19683 910.0 0.053 0.053 0.053 -0.000 -0.000 0.000 3/19683 920.0 0.052 0.052 0.052 -0.000 -0.000 0.000 3/19683 930.0 0.051 0.051 0.051 -0.000 -0.000 0.000 3/19683 940.0 0.051 0.051 0.051 -0.000 -0.000 0.000 3/19683 950.0 0.050 0.050 0.050 -0.000 -0.000 0.000 3/19683 960.0 0.050 0.050 0.050 -0.000 -0.000 0.000 3/19683 970.0 0.049 0.049 0.049 -0.000 -0.000 0.000 3/19683 980.0 0.049 0.049 0.049 -0.000 -0.000 0.000 3/19683 990.0 0.048 0.048 0.048 -0.000 -0.000 0.000 3/19683 1000.0 0.048 0.048 0.048 -0.000 -0.000 0.000 3/19683 Thermal conductivity related properties were written into "kappa-m999.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:34:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|