----------------------------- ------- 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 4.829042860000000 4.829042860000000 b 4.829042860000000 0.000000000000000 4.829042860000000 c 4.829042860000000 4.829042860000000 0.000000000000000 Atomic positions (fractional): *1 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 *2 Tl 0.25000000000000 0.25000000000000 0.25000000000000 204.383 3 Tl 0.75000000000000 0.75000000000000 0.75000000000000 204.383 *4 Cl 0.76066606414526 0.23933393585474 0.23933393585474 35.453 5 Cl 0.76066606414526 0.76066606414526 0.23933393585474 35.453 6 Cl 0.23933393585474 0.23933393585474 0.76066606414526 35.453 7 Cl 0.76066606414526 0.23933393585474 0.76066606414526 35.453 8 Cl 0.23933393585474 0.76066606414526 0.23933393585474 35.453 9 Cl 0.23933393585474 0.76066606414526 0.76066606414526 35.453 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.658085720000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.658085720000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.658085720000001 Atomic positions (fractional): *1 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 1 2 Pt 0.00000000000000 0.50000000000000 0.50000000000000 195.084 > 1 3 Pt 0.50000000000000 0.00000000000000 0.50000000000000 195.084 > 1 4 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 1 *5 Tl 0.25000000000000 0.75000000000000 0.75000000000000 204.383 > 2 6 Tl 0.25000000000000 0.25000000000000 0.75000000000000 204.383 > 3 7 Tl 0.25000000000000 0.25000000000000 0.25000000000000 204.383 > 2 8 Tl 0.25000000000000 0.75000000000000 0.25000000000000 204.383 > 3 9 Tl 0.75000000000000 0.75000000000000 0.25000000000000 204.383 > 2 10 Tl 0.75000000000000 0.25000000000000 0.25000000000000 204.383 > 3 11 Tl 0.75000000000000 0.25000000000000 0.75000000000000 204.383 > 2 12 Tl 0.75000000000000 0.75000000000000 0.75000000000000 204.383 > 3 *13 Cl 0.23933393585474 0.00000000000000 0.00000000000000 35.453 > 4 14 Cl 0.00000000000000 0.00000000000000 0.76066606414526 35.453 > 5 15 Cl 0.50000000000000 0.00000000000000 0.73933393585474 35.453 > 6 16 Cl 0.50000000000000 0.26066606414526 0.00000000000000 35.453 > 7 17 Cl 0.50000000000000 0.73933393585474 0.00000000000000 35.453 > 8 18 Cl 0.76066606414526 0.00000000000000 0.00000000000000 35.453 > 9 19 Cl 0.23933393585474 0.50000000000000 0.50000000000000 35.453 > 4 20 Cl 0.00000000000000 0.50000000000000 0.26066606414526 35.453 > 5 21 Cl 0.50000000000000 0.50000000000000 0.23933393585474 35.453 > 6 22 Cl 0.50000000000000 0.76066606414526 0.50000000000000 35.453 > 7 23 Cl 0.50000000000000 0.23933393585474 0.50000000000000 35.453 > 8 24 Cl 0.76066606414526 0.50000000000000 0.50000000000000 35.453 > 9 25 Cl 0.73933393585474 0.00000000000000 0.50000000000000 35.453 > 4 26 Cl 0.50000000000000 0.00000000000000 0.26066606414526 35.453 > 5 27 Cl 0.00000000000000 0.00000000000000 0.23933393585474 35.453 > 6 28 Cl 0.00000000000000 0.26066606414526 0.50000000000000 35.453 > 7 29 Cl 0.00000000000000 0.73933393585474 0.50000000000000 35.453 > 8 30 Cl 0.26066606414526 0.00000000000000 0.50000000000000 35.453 > 9 31 Cl 0.73933393585474 0.50000000000000 0.00000000000000 35.453 > 4 32 Cl 0.50000000000000 0.50000000000000 0.76066606414526 35.453 > 5 33 Cl 0.00000000000000 0.50000000000000 0.73933393585474 35.453 > 6 34 Cl 0.00000000000000 0.76066606414526 0.00000000000000 35.453 > 7 35 Cl 0.00000000000000 0.23933393585474 0.00000000000000 35.453 > 8 36 Cl 0.26066606414526 0.50000000000000 0.00000000000000 35.453 > 9 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.658085720000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.658085720000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.658085720000001 Atomic positions (fractional): *1 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 1 2 Pt 0.00000000000000 0.50000000000000 0.50000000000000 195.084 > 1 3 Pt 0.50000000000000 0.00000000000000 0.50000000000000 195.084 > 1 4 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 1 *5 Tl 0.25000000000000 0.75000000000000 0.75000000000000 204.383 > 2 6 Tl 0.25000000000000 0.25000000000000 0.75000000000000 204.383 > 3 7 Tl 0.25000000000000 0.25000000000000 0.25000000000000 204.383 > 2 8 Tl 0.25000000000000 0.75000000000000 0.25000000000000 204.383 > 3 9 Tl 0.75000000000000 0.75000000000000 0.25000000000000 204.383 > 2 10 Tl 0.75000000000000 0.25000000000000 0.25000000000000 204.383 > 3 11 Tl 0.75000000000000 0.25000000000000 0.75000000000000 204.383 > 2 12 Tl 0.75000000000000 0.75000000000000 0.75000000000000 204.383 > 3 *13 Cl 0.23933393585474 0.00000000000000 0.00000000000000 35.453 > 4 14 Cl 0.00000000000000 0.00000000000000 0.76066606414526 35.453 > 5 15 Cl 0.50000000000000 0.00000000000000 0.73933393585474 35.453 > 6 16 Cl 0.50000000000000 0.26066606414526 0.00000000000000 35.453 > 7 17 Cl 0.50000000000000 0.73933393585474 0.00000000000000 35.453 > 8 18 Cl 0.76066606414526 0.00000000000000 0.00000000000000 35.453 > 9 19 Cl 0.23933393585474 0.50000000000000 0.50000000000000 35.453 > 4 20 Cl 0.00000000000000 0.50000000000000 0.26066606414526 35.453 > 5 21 Cl 0.50000000000000 0.50000000000000 0.23933393585474 35.453 > 6 22 Cl 0.50000000000000 0.76066606414526 0.50000000000000 35.453 > 7 23 Cl 0.50000000000000 0.23933393585474 0.50000000000000 35.453 > 8 24 Cl 0.76066606414526 0.50000000000000 0.50000000000000 35.453 > 9 25 Cl 0.73933393585474 0.00000000000000 0.50000000000000 35.453 > 4 26 Cl 0.50000000000000 0.00000000000000 0.26066606414526 35.453 > 5 27 Cl 0.00000000000000 0.00000000000000 0.23933393585474 35.453 > 6 28 Cl 0.00000000000000 0.26066606414526 0.50000000000000 35.453 > 7 29 Cl 0.00000000000000 0.73933393585474 0.50000000000000 35.453 > 8 30 Cl 0.26066606414526 0.00000000000000 0.50000000000000 35.453 > 9 31 Cl 0.73933393585474 0.50000000000000 0.00000000000000 35.453 > 4 32 Cl 0.50000000000000 0.50000000000000 0.76066606414526 35.453 > 5 33 Cl 0.00000000000000 0.50000000000000 0.73933393585474 35.453 > 6 34 Cl 0.00000000000000 0.76066606414526 0.00000000000000 35.453 > 7 35 Cl 0.00000000000000 0.23933393585474 0.00000000000000 35.453 > 8 36 Cl 0.26066606414526 0.50000000000000 0.00000000000000 35.453 > 9 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.6485497 0.0000000 0.0000000 0.0000000 4.6485497 0.0000000 0.0000000 0.0000000 4.6485497 -------------------------- Born effective charges -------------------------- 1 Pt 1.2499339 0.0000000 0.0000000 0.0000000 1.2499339 0.0000000 0.0000000 0.0000000 1.2499339 2 Tl 1.9470485 0.0000000 0.0000000 0.0000000 1.9470485 0.0000000 0.0000000 0.0000000 1.9470485 3 Tl 1.9470485 0.0000000 0.0000000 0.0000000 1.9470485 0.0000000 0.0000000 0.0000000 1.9470485 4 Cl -1.2590472 0.0000000 0.0000000 0.0000000 -0.6564842 0.0000000 0.0000000 0.0000000 -0.6564842 5 Cl -0.6564842 0.0000000 0.0000000 0.0000000 -0.6564842 0.0000000 0.0000000 0.0000000 -1.2590472 6 Cl -0.6564842 0.0000000 0.0000000 0.0000000 -0.6564842 0.0000000 0.0000000 0.0000000 -1.2590472 7 Cl -0.6564842 0.0000000 0.0000000 0.0000000 -1.2590472 0.0000000 0.0000000 0.0000000 -0.6564842 8 Cl -0.6564842 0.0000000 0.0000000 0.0000000 -1.2590472 0.0000000 0.0000000 0.0000000 -0.6564842 9 Cl -1.2590472 0.0000000 0.0000000 0.0000000 -0.6564842 0.0000000 0.0000000 0.0000000 -0.6564842 ---------------------------------------------------------------------------- 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: 56 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 42 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 13 Use standard eigh solver. Tree of FC basis block matrices: - (55, 51), data: False |-- (13, 13), data: True |-- (42, 38), data: True ----- Solver_atoms: 1 -- 36 / 36 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 80 / 80 - Time: 0.013 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.014 --------------------------------- 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: 56 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 2026-01-08 06:34:20]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:34:21]------------------------- 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 4.829042860000000 4.829042860000000 b 4.829042860000000 0.000000000000000 4.829042860000000 c 4.829042860000000 4.829042860000000 0.000000000000000 Atomic positions (fractional): 1 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 2 Tl 0.25000000000000 0.25000000000000 0.25000000000000 204.383 3 Tl 0.75000000000000 0.75000000000000 0.75000000000000 204.383 4 Cl 0.76066606414526 0.23933393585474 0.23933393585474 35.453 5 Cl 0.76066606414526 0.76066606414526 0.23933393585474 35.453 6 Cl 0.23933393585474 0.23933393585474 0.76066606414526 35.453 7 Cl 0.76066606414526 0.23933393585474 0.76066606414526 35.453 8 Cl 0.23933393585474 0.76066606414526 0.23933393585474 35.453 9 Cl 0.23933393585474 0.76066606414526 0.76066606414526 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.658085720000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.658085720000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.658085720000001 Atomic positions (fractional): 1 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 1 2 Pt 0.00000000000000 0.50000000000000 0.50000000000000 195.084 > 1 3 Pt 0.50000000000000 0.00000000000000 0.50000000000000 195.084 > 1 4 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 1 5 Tl 0.25000000000000 0.75000000000000 0.75000000000000 204.383 > 5 6 Tl 0.25000000000000 0.25000000000000 0.75000000000000 204.383 > 6 7 Tl 0.25000000000000 0.25000000000000 0.25000000000000 204.383 > 5 8 Tl 0.25000000000000 0.75000000000000 0.25000000000000 204.383 > 6 9 Tl 0.75000000000000 0.75000000000000 0.25000000000000 204.383 > 5 10 Tl 0.75000000000000 0.25000000000000 0.25000000000000 204.383 > 6 11 Tl 0.75000000000000 0.25000000000000 0.75000000000000 204.383 > 5 12 Tl 0.75000000000000 0.75000000000000 0.75000000000000 204.383 > 6 13 Cl 0.23933393585474 0.00000000000000 0.00000000000000 35.453 > 13 14 Cl 0.00000000000000 0.00000000000000 0.76066606414526 35.453 > 14 15 Cl 0.50000000000000 0.00000000000000 0.73933393585474 35.453 > 15 16 Cl 0.50000000000000 0.26066606414526 0.00000000000000 35.453 > 16 17 Cl 0.50000000000000 0.73933393585474 0.00000000000000 35.453 > 17 18 Cl 0.76066606414526 0.00000000000000 0.00000000000000 35.453 > 18 19 Cl 0.23933393585474 0.50000000000000 0.50000000000000 35.453 > 13 20 Cl 0.00000000000000 0.50000000000000 0.26066606414526 35.453 > 14 21 Cl 0.50000000000000 0.50000000000000 0.23933393585474 35.453 > 15 22 Cl 0.50000000000000 0.76066606414526 0.50000000000000 35.453 > 16 23 Cl 0.50000000000000 0.23933393585474 0.50000000000000 35.453 > 17 24 Cl 0.76066606414526 0.50000000000000 0.50000000000000 35.453 > 18 25 Cl 0.73933393585474 0.00000000000000 0.50000000000000 35.453 > 13 26 Cl 0.50000000000000 0.00000000000000 0.26066606414526 35.453 > 14 27 Cl 0.00000000000000 0.00000000000000 0.23933393585474 35.453 > 15 28 Cl 0.00000000000000 0.26066606414526 0.50000000000000 35.453 > 16 29 Cl 0.00000000000000 0.73933393585474 0.50000000000000 35.453 > 17 30 Cl 0.26066606414526 0.00000000000000 0.50000000000000 35.453 > 18 31 Cl 0.73933393585474 0.50000000000000 0.00000000000000 35.453 > 13 32 Cl 0.50000000000000 0.50000000000000 0.76066606414526 35.453 > 14 33 Cl 0.00000000000000 0.50000000000000 0.73933393585474 35.453 > 15 34 Cl 0.00000000000000 0.76066606414526 0.00000000000000 35.453 > 16 35 Cl 0.00000000000000 0.23933393585474 0.00000000000000 35.453 > 17 36 Cl 0.26066606414526 0.50000000000000 0.00000000000000 35.453 > 18 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.6485497 0.0000000 0.0000000 0.0000000 4.6485497 0.0000000 0.0000000 0.0000000 4.6485497 -------------------------- Born effective charges -------------------------- 1 Pt 1.2499339 0.0000000 0.0000000 0.0000000 1.2499339 0.0000000 0.0000000 0.0000000 1.2499339 2 Tl 1.9470485 0.0000000 0.0000000 0.0000000 1.9470485 0.0000000 0.0000000 0.0000000 1.9470485 3 Tl 1.9470485 0.0000000 0.0000000 0.0000000 1.9470485 0.0000000 0.0000000 0.0000000 1.9470485 4 Cl -1.2590472 0.0000000 0.0000000 0.0000000 -0.6564842 0.0000000 0.0000000 0.0000000 -0.6564842 5 Cl -0.6564842 0.0000000 0.0000000 0.0000000 -0.6564842 0.0000000 0.0000000 0.0000000 -1.2590472 6 Cl -0.6564842 0.0000000 0.0000000 0.0000000 -0.6564842 0.0000000 0.0000000 0.0000000 -1.2590472 7 Cl -0.6564842 0.0000000 0.0000000 0.0000000 -1.2590472 0.0000000 0.0000000 0.0000000 -0.6564842 8 Cl -0.6564842 0.0000000 0.0000000 0.0000000 -1.2590472 0.0000000 0.0000000 0.0000000 -0.6564842 9 Cl -1.2590472 0.0000000 0.0000000 0.0000000 -0.6564842 0.0000000 0.0000000 0.0000000 -0.6564842 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 13, 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] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000016 (xzy) -0.00000016 (xzy) -0.00000016 (xyz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:34:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:34:23]------------------------- 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 4.829042860000000 4.829042860000000 b 4.829042860000000 0.000000000000000 4.829042860000000 c 4.829042860000000 4.829042860000000 0.000000000000000 Atomic positions (fractional): 1 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 2 Tl 0.25000000000000 0.25000000000000 0.25000000000000 204.383 3 Tl 0.75000000000000 0.75000000000000 0.75000000000000 204.383 4 Cl 0.76066606414526 0.23933393585474 0.23933393585474 35.453 5 Cl 0.76066606414526 0.76066606414526 0.23933393585474 35.453 6 Cl 0.23933393585474 0.23933393585474 0.76066606414526 35.453 7 Cl 0.76066606414526 0.23933393585474 0.76066606414526 35.453 8 Cl 0.23933393585474 0.76066606414526 0.23933393585474 35.453 9 Cl 0.23933393585474 0.76066606414526 0.76066606414526 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.658085720000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.658085720000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.658085720000001 Atomic positions (fractional): 1 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 1 2 Pt 0.00000000000000 0.50000000000000 0.50000000000000 195.084 > 1 3 Pt 0.50000000000000 0.00000000000000 0.50000000000000 195.084 > 1 4 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 1 5 Tl 0.25000000000000 0.75000000000000 0.75000000000000 204.383 > 5 6 Tl 0.25000000000000 0.25000000000000 0.75000000000000 204.383 > 6 7 Tl 0.25000000000000 0.25000000000000 0.25000000000000 204.383 > 5 8 Tl 0.25000000000000 0.75000000000000 0.25000000000000 204.383 > 6 9 Tl 0.75000000000000 0.75000000000000 0.25000000000000 204.383 > 5 10 Tl 0.75000000000000 0.25000000000000 0.25000000000000 204.383 > 6 11 Tl 0.75000000000000 0.25000000000000 0.75000000000000 204.383 > 5 12 Tl 0.75000000000000 0.75000000000000 0.75000000000000 204.383 > 6 13 Cl 0.23933393585474 0.00000000000000 0.00000000000000 35.453 > 13 14 Cl 0.00000000000000 0.00000000000000 0.76066606414526 35.453 > 14 15 Cl 0.50000000000000 0.00000000000000 0.73933393585474 35.453 > 15 16 Cl 0.50000000000000 0.26066606414526 0.00000000000000 35.453 > 16 17 Cl 0.50000000000000 0.73933393585474 0.00000000000000 35.453 > 17 18 Cl 0.76066606414526 0.00000000000000 0.00000000000000 35.453 > 18 19 Cl 0.23933393585474 0.50000000000000 0.50000000000000 35.453 > 13 20 Cl 0.00000000000000 0.50000000000000 0.26066606414526 35.453 > 14 21 Cl 0.50000000000000 0.50000000000000 0.23933393585474 35.453 > 15 22 Cl 0.50000000000000 0.76066606414526 0.50000000000000 35.453 > 16 23 Cl 0.50000000000000 0.23933393585474 0.50000000000000 35.453 > 17 24 Cl 0.76066606414526 0.50000000000000 0.50000000000000 35.453 > 18 25 Cl 0.73933393585474 0.00000000000000 0.50000000000000 35.453 > 13 26 Cl 0.50000000000000 0.00000000000000 0.26066606414526 35.453 > 14 27 Cl 0.00000000000000 0.00000000000000 0.23933393585474 35.453 > 15 28 Cl 0.00000000000000 0.26066606414526 0.50000000000000 35.453 > 16 29 Cl 0.00000000000000 0.73933393585474 0.50000000000000 35.453 > 17 30 Cl 0.26066606414526 0.00000000000000 0.50000000000000 35.453 > 18 31 Cl 0.73933393585474 0.50000000000000 0.00000000000000 35.453 > 13 32 Cl 0.50000000000000 0.50000000000000 0.76066606414526 35.453 > 14 33 Cl 0.00000000000000 0.50000000000000 0.73933393585474 35.453 > 15 34 Cl 0.00000000000000 0.76066606414526 0.00000000000000 35.453 > 16 35 Cl 0.00000000000000 0.23933393585474 0.00000000000000 35.453 > 17 36 Cl 0.26066606414526 0.50000000000000 0.00000000000000 35.453 > 18 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.6485497 0.0000000 0.0000000 0.0000000 4.6485497 0.0000000 0.0000000 0.0000000 4.6485497 -------------------------- Born effective charges -------------------------- 1 Pt 1.2499339 0.0000000 0.0000000 0.0000000 1.2499339 0.0000000 0.0000000 0.0000000 1.2499339 2 Tl 1.9470485 0.0000000 0.0000000 0.0000000 1.9470485 0.0000000 0.0000000 0.0000000 1.9470485 3 Tl 1.9470485 0.0000000 0.0000000 0.0000000 1.9470485 0.0000000 0.0000000 0.0000000 1.9470485 4 Cl -1.2590472 0.0000000 0.0000000 0.0000000 -0.6564842 0.0000000 0.0000000 0.0000000 -0.6564842 5 Cl -0.6564842 0.0000000 0.0000000 0.0000000 -0.6564842 0.0000000 0.0000000 0.0000000 -1.2590472 6 Cl -0.6564842 0.0000000 0.0000000 0.0000000 -0.6564842 0.0000000 0.0000000 0.0000000 -1.2590472 7 Cl -0.6564842 0.0000000 0.0000000 0.0000000 -1.2590472 0.0000000 0.0000000 0.0000000 -0.6564842 8 Cl -0.6564842 0.0000000 0.0000000 0.0000000 -1.2590472 0.0000000 0.0000000 0.0000000 -0.6564842 9 Cl -1.2590472 0.0000000 0.0000000 0.0000000 -0.6564842 0.0000000 0.0000000 0.0000000 -0.6564842 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000016 (xzy) -0.00000016 (xzy) -0.00000016 (xyz) 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 ... [ 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: 0.68, Number of G-points: 307, Lambda: 0.15 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: 3.39e-05 2.00e-05 2.00e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-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 0.842 ( 0.000 0.000 0.000) 0.000 0.842 ( 0.000 0.000 0.000) 0.000 0.842 ( 0.000 0.000 0.000) 0.000 0.900 ( 0.000 0.000 0.000) 0.000 0.900 ( 0.000 0.000 0.000) 0.000 0.900 ( 0.000 0.000 0.000) 0.000 1.013 ( 0.000 0.000 0.000) 0.000 1.013 ( 0.000 0.000 0.000) 0.000 1.013 ( 0.000 0.000 0.000) 0.000 4.197 ( 0.000 0.000 0.000) 0.000 4.197 ( 0.000 0.000 0.000) 0.000 4.197 ( 0.000 0.000 0.000) 0.000 4.427 ( 0.000 0.000 0.000) 0.000 4.427 ( 0.000 0.000 0.000) 0.000 4.427 ( 0.000 0.000 0.000) 0.000 5.147 ( 0.000 0.000 0.000) 0.000 5.147 ( 0.000 0.000 0.000) 0.000 5.147 ( 0.000 0.000 0.000) 0.000 9.576 ( 0.000 0.000 0.000) 0.000 9.576 ( 0.000 0.000 0.000) 0.000 10.078 ( 0.000 0.000 0.000) 0.000 10.078 ( 0.000 0.000 0.000) 0.000 10.078 ( 0.000 0.000 0.000) 0.000 10.436 ( 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: 3.39e-05 2.00e-05 2.00e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.316 ( -8.567 8.567 8.567) 14.838 0.316 ( -8.567 8.567 8.567) 14.838 0.418 ( -11.620 11.620 11.620) 20.127 0.850 ( -0.445 0.445 0.445) 0.770 0.850 ( -0.445 0.445 0.445) 0.770 0.869 ( -1.541 1.541 1.541) 2.669 0.999 ( -4.812 4.812 4.812) 8.335 0.999 ( -4.812 4.812 4.812) 8.335 1.000 ( -5.361 5.361 5.361) 9.285 1.064 ( -3.279 3.279 3.279) 5.679 1.064 ( -3.279 3.279 3.279) 5.679 1.971 ( 0.219 -0.219 -0.219) 0.379 4.176 ( 1.222 -1.222 -1.222) 2.116 4.206 ( -0.511 0.511 0.511) 0.886 4.206 ( -0.511 0.511 0.511) 0.886 4.433 ( -0.320 0.320 0.320) 0.554 4.433 ( -0.320 0.320 0.320) 0.554 4.445 ( -1.010 1.010 1.010) 1.750 5.146 ( 0.031 -0.031 -0.031) 0.054 5.146 ( 0.031 -0.031 -0.031) 0.054 5.230 ( -1.066 1.066 1.066) 1.847 9.576 ( -0.008 0.008 0.008) 0.014 9.576 ( -0.008 0.008 0.008) 0.014 10.065 ( 0.694 -0.694 -0.694) 1.203 10.065 ( 0.694 -0.694 -0.694) 1.203 10.274 ( 0.534 -0.534 -0.534) 0.925 10.422 ( 0.781 -0.781 -0.781) 1.354 ======================= Grid point 2 (3/35) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.39e-05 2.00e-05 2.00e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.574 ( -6.222 6.222 6.222) 10.776 0.574 ( -6.222 6.222 6.222) 10.776 0.785 ( -9.358 9.358 9.358) 16.208 0.870 ( -0.699 0.699 0.699) 1.212 0.870 ( -0.699 0.699 0.699) 1.212 0.941 ( -2.506 2.506 2.506) 4.341 1.144 ( -3.908 3.908 3.908) 6.768 1.144 ( -3.908 3.908 3.908) 6.768 1.226 ( -7.089 7.089 7.089) 12.278 1.266 ( -7.201 7.201 7.201) 12.472 1.266 ( -7.201 7.201 7.201) 12.472 1.961 ( 0.400 -0.400 -0.400) 0.694 4.118 ( 2.013 -2.013 -2.013) 3.487 4.230 ( -0.832 0.832 0.832) 1.441 4.230 ( -0.832 0.832 0.832) 1.441 4.444 ( -0.282 0.282 0.282) 0.489 4.444 ( -0.282 0.282 0.282) 0.489 4.491 ( -1.532 1.532 1.532) 2.653 5.146 ( -0.032 0.032 0.032) 0.055 5.146 ( -0.032 0.032 0.032) 0.055 5.278 ( -1.634 1.634 1.634) 2.831 9.577 ( -0.037 0.037 0.037) 0.063 9.577 ( -0.037 0.037 0.037) 0.063 10.033 ( 1.094 -1.094 -1.094) 1.894 10.033 ( 1.094 -1.094 -1.094) 1.894 10.250 ( 0.784 -0.784 -0.784) 1.359 10.386 ( 1.253 -1.253 -1.253) 2.170 ======================= Grid point 3 (4/35) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.39e-05 2.00e-05 2.00e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.742 ( -3.556 3.556 3.556) 6.159 0.742 ( -3.556 3.556 3.556) 6.159 0.893 ( -0.586 0.586 0.586) 1.014 0.893 ( -0.586 0.586 0.586) 1.014 1.016 ( -2.829 2.829 2.829) 4.901 1.065 ( -5.487 5.487 5.487) 9.504 1.275 ( -3.398 3.398 3.398) 5.886 1.275 ( -3.398 3.398 3.398) 5.886 1.453 ( -5.662 5.662 5.662) 9.807 1.496 ( -5.677 5.677 5.677) 9.833 1.496 ( -5.677 5.677 5.677) 9.833 1.946 ( 0.407 -0.407 -0.407) 0.704 4.047 ( 1.947 -1.947 -1.947) 3.372 4.260 ( -0.798 0.798 0.798) 1.382 4.260 ( -0.798 0.798 0.798) 1.382 4.449 ( -0.004 0.004 0.004) 0.008 4.449 ( -0.004 0.004 0.004) 0.008 4.542 ( -1.332 1.332 1.332) 2.307 5.148 ( -0.117 0.117 0.117) 0.202 5.148 ( -0.117 0.117 0.117) 0.202 5.334 ( -1.437 1.437 1.437) 2.490 9.578 ( -0.063 0.063 0.063) 0.110 9.578 ( -0.063 0.063 0.063) 0.110 9.996 ( 0.999 -0.999 -0.999) 1.730 9.996 ( 0.999 -0.999 -0.999) 1.730 10.225 ( 0.636 -0.636 -0.636) 1.102 10.342 ( 1.178 -1.178 -1.178) 2.041 ======================= Grid point 4 (5/35) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.39e-05 2.00e-05 2.00e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.824 ( -1.190 1.190 1.190) 2.061 0.824 ( -1.190 1.190 1.190) 2.061 0.907 ( -0.182 0.182 0.182) 0.315 0.907 ( -0.182 0.182 0.182) 0.315 1.079 ( -0.967 0.967 0.967) 1.674 1.201 ( -2.023 2.023 2.023) 3.505 1.360 ( -1.337 1.337 1.337) 2.316 1.360 ( -1.337 1.337 1.337) 2.316 1.593 ( -2.158 2.158 2.158) 3.737 1.635 ( -2.114 2.114 2.114) 3.662 1.635 ( -2.114 2.114 2.114) 3.662 1.935 ( 0.165 -0.165 -0.165) 0.286 3.996 ( 0.825 -0.825 -0.825) 1.430 4.281 ( -0.342 0.342 0.342) 0.593 4.281 ( -0.342 0.342 0.342) 0.593 4.447 ( 0.075 -0.075 -0.075) 0.130 4.447 ( 0.075 -0.075 -0.075) 0.130 4.575 ( -0.523 0.523 0.523) 0.905 5.152 ( -0.070 0.070 0.070) 0.122 5.152 ( -0.070 0.070 0.070) 0.122 5.370 ( -0.568 0.568 0.568) 0.983 9.580 ( -0.035 0.035 0.035) 0.061 9.580 ( -0.035 0.035 0.035) 0.061 9.970 ( 0.406 -0.406 -0.406) 0.704 9.970 ( 0.406 -0.406 -0.406) 0.704 10.209 ( 0.228 -0.228 -0.228) 0.395 10.312 ( 0.495 -0.495 -0.495) 0.857 ======================= Grid point 10 (6/35) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.39e-05 2.00e-05 2.00e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.313 ( 0.000 -0.000 12.482) 12.482 0.313 ( 0.000 -0.000 12.482) 12.482 0.550 ( 0.000 -0.000 22.894) 22.894 0.837 ( -0.000 0.000 -0.408) 0.408 0.868 ( 0.000 -0.000 2.169) 2.169 0.868 ( 0.000 -0.000 2.169) 2.169 0.916 ( 0.000 -0.000 1.344) 1.344 1.036 ( 0.000 -0.000 4.562) 4.562 1.036 ( 0.000 -0.000 4.562) 4.562 1.110 ( 0.000 -0.000 13.745) 13.745 1.110 ( 0.000 -0.000 13.745) 13.745 1.986 ( 0.000 -0.000 0.907) 0.907 4.193 ( -0.000 0.000 -0.372) 0.372 4.193 ( -0.000 0.000 -0.372) 0.372 4.200 ( 0.000 -0.000 0.227) 0.227 4.413 ( -0.000 0.000 -1.178) 1.178 4.413 ( -0.000 0.000 -1.178) 1.178 4.487 ( 0.000 -0.000 5.031) 5.031 5.151 ( 0.000 -0.000 0.402) 0.402 5.151 ( 0.000 -0.000 0.402) 0.402 5.232 ( 0.000 -0.000 1.761) 1.761 9.577 ( 0.000 -0.000 0.097) 0.097 9.581 ( 0.000 -0.000 0.530) 0.530 10.066 ( -0.000 0.000 -0.952) 0.952 10.066 ( -0.000 0.000 -0.952) 0.952 10.256 ( -0.000 0.000 -2.388) 2.388 10.418 ( -0.000 0.000 -1.544) 1.544 ======================= Grid point 11 (7/35) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.39e-05 2.00e-05 2.00e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.501 ( -4.398 4.398 8.118) 10.227 0.529 ( -6.049 6.049 8.106) 11.785 0.823 ( -1.683 1.683 15.952) 16.129 0.840 ( -1.087 1.087 2.098) 2.601 0.897 ( -0.037 0.037 2.734) 2.735 0.924 ( -1.947 1.947 3.240) 4.252 1.029 ( -7.412 7.412 1.605) 10.605 1.119 ( -2.689 2.689 4.711) 6.054 1.131 ( -3.140 3.140 5.089) 6.754 1.318 ( -1.999 1.999 16.187) 16.432 1.323 ( -2.351 2.351 15.990) 16.332 1.981 ( 1.207 -1.207 0.817) 1.893 4.148 ( 2.149 -2.149 -1.121) 3.240 4.198 ( -0.827 0.827 -0.567) 1.299 4.233 ( -1.265 1.265 1.016) 2.057 4.404 ( -0.688 0.688 -1.736) 1.990 4.419 ( -1.728 1.728 -1.596) 2.919 4.542 ( 1.037 -1.037 6.199) 6.370 5.153 ( 0.265 -0.265 0.832) 0.913 5.155 ( 0.179 -0.179 0.518) 0.577 5.267 ( -0.977 0.977 2.054) 2.476 9.578 ( 0.015 -0.015 0.130) 0.132 9.585 ( 0.312 -0.312 0.883) 0.987 10.040 ( 0.969 -0.969 -1.329) 1.909 10.045 ( 0.703 -0.703 -1.213) 1.569 10.231 ( -0.462 0.462 -3.068) 3.136 10.389 ( 0.640 -0.640 -1.987) 2.183 ======================= Grid point 12 (8/35) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.39e-05 2.00e-05 2.00e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.668 ( -3.978 3.978 3.758) 6.765 0.728 ( -4.539 4.539 4.599) 7.896 0.842 ( -1.009 1.009 -1.507) 2.075 0.929 ( 0.200 -0.200 2.829) 2.843 1.016 ( -2.505 2.505 3.784) 5.184 1.062 ( -1.789 1.789 12.852) 13.099 1.224 ( -5.006 5.006 3.590) 7.938 1.275 ( -3.208 3.208 6.197) 7.680 1.279 ( -8.174 8.174 2.280) 11.783 1.535 ( -1.495 1.495 13.190) 13.358 1.546 ( -1.847 1.847 13.061) 13.320 1.954 ( 1.266 -1.266 -0.317) 1.818 4.080 ( 2.388 -2.388 -1.058) 3.539 4.217 ( -1.400 1.400 -0.575) 2.061 4.273 ( -0.797 0.797 1.301) 1.722 4.403 ( -1.132 1.132 -1.983) 2.549 4.446 ( -2.053 2.053 -1.526) 3.280 4.576 ( 1.817 -1.817 5.210) 5.809 5.155 ( 0.219 -0.219 0.413) 0.516 5.161 ( 0.288 -0.288 1.630) 1.680 5.316 ( -1.339 1.339 1.501) 2.417 9.579 ( 0.004 -0.004 0.139) 0.139 9.589 ( 0.391 -0.391 1.131) 1.259 10.000 ( 0.938 -0.938 -1.419) 1.943 10.010 ( 1.002 -1.002 -1.146) 1.823 10.207 ( -0.481 0.481 -2.881) 2.960 10.348 ( 0.856 -0.856 -1.907) 2.259 ======================= Grid point 13 (9/35) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.39e-05 2.00e-05 2.00e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.772 ( -2.698 2.698 1.043) 3.956 0.825 ( -0.634 0.634 -0.068) 0.899 0.862 ( -2.524 2.524 -0.033) 3.569 0.947 ( 0.920 -0.920 2.267) 2.614 1.104 ( -0.800 0.800 4.179) 4.329 1.198 ( -0.498 0.498 5.902) 5.944 1.343 ( -2.123 2.123 3.132) 4.339 1.399 ( -0.787 0.787 6.284) 6.381 1.490 ( -7.630 7.630 0.731) 10.816 1.667 ( 0.761 -0.761 7.421) 7.499 1.685 ( 0.496 -0.496 7.803) 7.834 1.920 ( 0.331 -0.331 -2.034) 2.087 4.025 ( 1.809 -1.809 0.273) 2.573 4.247 ( -1.546 1.546 -0.229) 2.198 4.287 ( 0.123 -0.123 -0.478) 0.508 4.418 ( -1.465 1.465 -0.501) 2.132 4.470 ( -0.886 0.886 -0.580) 1.380 4.579 ( 1.537 -1.537 2.220) 3.107 5.154 ( 0.139 -0.139 0.074) 0.210 5.175 ( 0.620 -0.620 2.309) 2.470 5.356 ( -1.007 1.007 0.364) 1.470 9.581 ( 0.000 -0.000 0.105) 0.105 9.592 ( 0.478 -0.478 1.179) 1.359 9.970 ( 0.384 -0.384 -0.828) 0.990 9.978 ( 0.723 -0.723 -0.760) 1.275 10.190 ( -0.684 0.684 -2.302) 2.497 10.313 ( 0.476 -0.476 -1.266) 1.434 ======================= Grid point 14 (10/35) ======================= q-point: (-0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.39e-05 2.00e-05 2.00e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.803 ( 0.409 -0.409 -3.101) 3.154 0.822 ( -1.317 1.317 -0.212) 1.874 0.911 ( -0.945 0.945 0.671) 1.496 0.933 ( 2.039 -2.039 1.022) 3.060 1.135 ( 1.997 -1.997 3.281) 4.329 1.222 ( 1.475 -1.475 0.447) 2.133 1.387 ( 0.595 -0.595 1.155) 1.429 1.434 ( 3.221 -3.221 4.144) 6.158 1.617 ( -2.008 2.008 0.493) 2.882 1.666 ( 3.016 -3.016 0.816) 4.343 1.694 ( 3.674 -3.674 2.054) 5.588 1.903 ( -1.312 1.312 -2.646) 3.232 4.010 ( 0.590 -0.590 2.000) 2.168 4.262 ( 0.271 -0.271 -2.474) 2.504 4.279 ( -1.036 1.036 0.301) 1.496 4.452 ( -0.968 0.968 1.097) 1.754 4.468 ( 1.165 -1.165 0.781) 1.823 4.562 ( 0.242 -0.242 -1.279) 1.324 5.150 ( 0.085 -0.085 -0.291) 0.314 5.183 ( 1.087 -1.087 2.440) 2.884 5.366 ( -0.137 0.137 -0.857) 0.878 9.581 ( 0.048 -0.048 0.028) 0.073 9.593 ( 0.554 -0.554 0.958) 1.237 9.964 ( -0.052 0.052 -0.221) 0.233 9.967 ( -0.356 0.356 0.220) 0.549 10.186 ( -1.005 1.005 -1.645) 2.174 10.302 ( -0.397 0.397 -0.323) 0.648 ======================= Grid point 15 (11/35) ======================= q-point: (-0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.39e-05 2.00e-05 2.00e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.735 ( 1.986 -1.986 -4.194) 5.047 0.826 ( 1.536 -1.536 0.269) 2.188 0.878 ( 2.018 -2.018 -1.247) 3.114 0.922 ( 0.450 -0.450 0.335) 0.720 1.090 ( 3.963 -3.963 1.296) 5.753 1.141 ( 4.727 -4.727 -2.347) 7.085 1.344 ( 3.329 -3.329 -0.390) 4.724 1.350 ( 5.764 -5.764 0.089) 8.152 1.522 ( 6.462 -6.462 -3.175) 9.674 1.571 ( 6.644 -6.644 -2.269) 9.666 1.620 ( 3.366 -3.366 -0.259) 4.767 1.919 ( -1.831 1.831 -1.214) 2.860 4.041 ( -0.774 0.774 2.818) 3.023 4.227 ( -0.089 0.089 -3.061) 3.064 4.293 ( 0.367 -0.367 0.583) 0.780 4.442 ( 1.419 -1.419 0.350) 2.037 4.479 ( -0.008 0.008 1.387) 1.387 4.539 ( 0.046 -0.046 -2.255) 2.256 5.144 ( 0.054 -0.054 -0.414) 0.421 5.181 ( 1.310 -1.310 2.064) 2.773 5.343 ( 0.838 -0.838 -1.563) 1.962 9.579 ( 0.097 -0.097 -0.035) 0.141 9.589 ( 0.510 -0.510 0.637) 0.962 9.976 ( -0.927 0.927 0.195) 1.325 9.989 ( -0.904 0.904 1.028) 1.641 10.198 ( -1.328 1.328 -1.020) 2.137 10.322 ( -1.253 1.253 0.374) 1.811 ======================= Grid point 16 (12/35) ======================= q-point: (-0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.39e-05 2.00e-05 2.00e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.611 ( 4.728 -4.728 -4.126) 7.857 0.721 ( 6.832 -6.832 -0.455) 9.672 0.849 ( -0.158 0.158 -1.228) 1.249 0.903 ( 1.600 -1.600 0.273) 2.280 0.952 ( 8.688 -8.688 -2.806) 12.603 0.999 ( 4.139 -4.139 -0.203) 5.856 1.200 ( 5.678 -5.678 -2.042) 8.285 1.238 ( 4.962 -4.962 -0.696) 7.052 1.307 ( 7.908 -7.908 -4.160) 11.933 1.358 ( 8.394 -8.394 -3.424) 12.355 1.476 ( 8.569 -8.569 -0.224) 12.121 1.949 ( -1.202 1.202 -0.003) 1.700 4.101 ( -1.619 1.619 2.356) 3.285 4.199 ( -0.336 0.336 -2.454) 2.499 4.274 ( 1.656 -1.656 0.364) 2.369 4.420 ( 0.310 -0.310 -0.506) 0.669 4.482 ( 0.869 -0.869 0.821) 1.478 4.507 ( 0.903 -0.903 -1.298) 1.821 5.140 ( -0.042 0.042 -0.249) 0.256 5.172 ( 1.108 -1.108 1.243) 2.000 5.298 ( 1.487 -1.487 -1.271) 2.458 9.577 ( 0.073 -0.073 -0.040) 0.111 9.585 ( 0.365 -0.365 0.344) 0.621 10.007 ( -1.435 1.435 0.273) 2.047 10.026 ( -1.076 1.076 1.007) 1.824 10.222 ( -1.490 1.490 -0.489) 2.162 10.362 ( -1.616 1.616 0.470) 2.333 ======================= Grid point 17 (13/35) ======================= q-point: (-0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.39e-05 2.00e-05 2.00e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.432 ( 7.978 -7.978 0.000) 11.282 0.524 ( 9.662 -9.662 0.000) 13.664 0.677 ( 12.749 -12.749 0.000) 18.030 0.844 ( 0.018 -0.018 0.000) 0.026 0.877 ( 1.268 -1.268 0.000) 1.793 0.911 ( 3.042 -3.042 0.000) 4.303 1.067 ( 4.578 -4.578 0.000) 6.474 1.096 ( 7.408 -7.408 0.000) 10.476 1.119 ( 4.781 -4.781 0.000) 6.762 1.145 ( 7.271 -7.271 0.000) 10.282 1.245 ( 10.634 -10.634 0.000) 15.039 1.969 ( -0.472 0.472 -0.000) 0.668 4.157 ( -1.611 1.611 -0.000) 2.278 4.190 ( -0.297 0.297 -0.000) 0.419 4.236 ( 1.582 -1.582 0.000) 2.237 4.416 ( -0.236 0.236 -0.000) 0.334 4.461 ( 1.203 -1.203 0.000) 1.701 4.471 ( 1.472 -1.472 0.000) 2.081 5.141 ( -0.153 0.153 -0.000) 0.216 5.159 ( 0.630 -0.630 0.000) 0.891 5.254 ( 1.575 -1.575 0.000) 2.227 9.576 ( 0.014 -0.014 0.000) 0.020 9.580 ( 0.211 -0.211 0.000) 0.299 10.042 ( -1.366 1.366 -0.000) 1.933 10.056 ( -0.899 0.899 -0.000) 1.271 10.252 ( -1.267 1.267 -0.000) 1.792 10.401 ( -1.406 1.406 -0.000) 1.989 ======================= Grid point 20 (14/35) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.39e-05 2.00e-05 2.00e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.551 ( 0.000 -0.000 7.905) 7.905 0.551 ( 0.000 -0.000 7.905) 7.905 0.823 ( -0.000 0.000 -0.818) 0.818 0.932 ( 0.000 -0.000 3.225) 3.225 0.932 ( 0.000 -0.000 3.225) 3.225 0.956 ( 0.000 -0.000 1.973) 1.973 1.033 ( 0.000 -0.000 18.742) 18.742 1.155 ( 0.000 -0.000 6.286) 6.286 1.155 ( 0.000 -0.000 6.286) 6.286 1.497 ( 0.000 -0.000 17.446) 17.446 1.497 ( 0.000 -0.000 17.446) 17.446 2.011 ( 0.000 -0.000 1.096) 1.096 4.180 ( -0.000 0.000 -0.682) 0.682 4.180 ( -0.000 0.000 -0.682) 0.682 4.207 ( 0.000 -0.000 0.345) 0.345 4.375 ( -0.000 0.000 -2.067) 2.067 4.375 ( -0.000 0.000 -2.067) 2.067 4.638 ( 0.000 -0.000 7.481) 7.481 5.164 ( 0.000 -0.000 0.665) 0.665 5.164 ( 0.000 -0.000 0.665) 0.665 5.285 ( 0.000 -0.000 2.621) 2.621 9.580 ( 0.000 -0.000 0.148) 0.148 9.604 ( 0.000 -0.000 1.526) 1.526 10.037 ( -0.000 0.000 -1.455) 1.455 10.037 ( -0.000 0.000 -1.455) 1.455 10.178 ( -0.000 0.000 -4.299) 4.299 10.371 ( -0.000 0.000 -2.372) 2.372 ======================= Grid point 21 (15/35) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.39e-05 2.00e-05 2.00e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.650 ( -1.873 1.873 4.638) 5.341 0.674 ( -3.647 3.647 4.404) 6.782 0.815 ( -0.229 0.229 -1.111) 1.158 0.967 ( 0.125 -0.125 3.176) 3.181 1.000 ( -2.292 2.292 3.509) 4.777 1.067 ( -7.000 7.000 1.634) 10.034 1.223 ( 0.675 -0.675 14.632) 14.664 1.252 ( -1.784 1.784 6.301) 6.787 1.269 ( -3.000 3.000 6.720) 7.947 1.688 ( 0.178 -0.178 14.730) 14.732 1.691 ( -0.077 0.077 14.775) 14.775 1.998 ( 1.937 -1.937 0.487) 2.782 4.129 ( 2.462 -2.462 -0.396) 3.505 4.184 ( -0.905 0.905 -0.463) 1.361 4.250 ( -1.935 1.935 0.391) 2.764 4.356 ( -0.692 0.692 -2.339) 2.536 4.371 ( -1.825 1.825 -2.488) 3.586 4.698 ( 2.120 -2.120 6.767) 7.401 5.168 ( 0.321 -0.321 0.591) 0.745 5.179 ( -0.448 0.448 1.274) 1.423 5.317 ( -0.299 0.299 2.154) 2.195 9.581 ( 0.018 -0.018 0.148) 0.150 9.619 ( 0.502 -0.502 2.099) 2.216 10.006 ( 1.002 -1.002 -1.542) 2.094 10.014 ( 0.551 -0.551 -1.375) 1.580 10.142 ( -1.226 1.226 -4.450) 4.776 10.338 ( 0.413 -0.413 -2.248) 2.323 ======================= Grid point 22 (16/35) ======================= q-point: ( 0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.39e-05 2.00e-05 2.00e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.733 ( -2.017 2.017 1.874) 3.413 0.795 ( -3.662 3.662 1.596) 5.420 0.804 ( -0.140 0.140 -1.638) 1.650 0.993 ( 0.622 -0.622 2.595) 2.740 1.101 ( -2.686 2.686 3.295) 5.029 1.273 ( -8.376 8.376 1.094) 11.896 1.328 ( 2.515 -2.515 9.594) 10.232 1.367 ( -2.735 2.735 4.402) 5.860 1.424 ( -3.453 3.453 6.408) 8.057 1.804 ( 2.191 -2.191 9.429) 9.925 1.818 ( 1.684 -1.684 9.753) 10.040 1.936 ( 2.903 -2.903 -1.382) 4.332 4.078 ( 2.031 -2.031 0.986) 3.037 4.211 ( -1.516 1.516 0.173) 2.151 4.273 ( -0.244 0.244 -1.632) 1.669 4.369 ( -2.181 2.181 -0.612) 3.145 4.396 ( -2.769 2.769 -2.633) 4.719 4.693 ( 3.845 -3.845 4.482) 7.047 5.163 ( 0.495 -0.495 0.242) 0.740 5.211 ( -0.335 0.335 2.449) 2.494 5.342 ( -0.354 0.354 0.705) 0.865 9.583 ( 0.022 -0.022 0.121) 0.125 9.628 ( 0.891 -0.891 2.192) 2.528 9.970 ( 0.555 -0.555 -1.182) 1.419 9.985 ( 0.699 -0.699 -0.999) 1.405 10.128 ( -1.574 1.574 -3.678) 4.300 10.306 ( 0.375 -0.375 -1.632) 1.716 ======================= Grid point 23 (17/35) ======================= q-point: ( 0.56 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.39e-05 2.00e-05 2.00e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.781 ( 0.388 -0.388 -2.074) 2.145 0.787 ( -1.567 1.567 0.316) 2.238 0.877 ( -2.469 2.469 0.315) 3.506 0.993 ( 1.621 -1.621 1.572) 2.780 1.180 ( -1.047 1.047 2.270) 2.710 1.328 ( 4.473 -4.473 4.756) 7.915 1.404 ( -1.224 1.224 1.914) 2.581 1.508 ( -6.539 6.539 0.730) 9.277 1.551 ( -0.023 0.023 6.785) 6.785 1.796 ( 4.985 -4.985 3.656) 7.941 1.826 ( 3.506 -3.506 2.281) 5.458 1.849 ( 2.068 -2.068 -2.438) 3.808 4.062 ( 1.299 -1.299 2.835) 3.379 4.237 ( 0.468 -0.468 -3.405) 3.468 4.253 ( -1.566 1.566 0.696) 2.322 4.426 ( -2.246 2.246 0.691) 3.250 4.433 ( -2.738 2.738 -2.054) 4.383 4.632 ( 4.489 -4.489 1.935) 6.637 5.153 ( 0.410 -0.410 -0.141) 0.596 5.241 ( 0.722 -0.722 3.147) 3.309 5.348 ( -0.297 0.297 -1.062) 1.142 9.583 ( 0.046 -0.046 0.064) 0.092 9.627 ( 1.108 -1.108 1.544) 2.199 9.959 ( -0.323 0.323 -0.163) 0.486 9.963 ( 0.335 -0.335 -0.485) 0.678 10.130 ( -1.706 1.706 -2.559) 3.517 10.289 ( -0.177 0.177 -0.770) 0.810 ======================= Grid point 24 (18/35) ======================= q-point: (-0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.39e-05 2.00e-05 2.00e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.738 ( 1.356 -1.356 -1.838) 2.657 0.816 ( -1.007 1.007 -0.170) 1.434 0.918 ( -1.005 1.005 0.022) 1.422 0.951 ( 3.113 -3.113 0.447) 4.426 1.190 ( 2.016 -2.016 1.010) 3.024 1.243 ( 5.565 -5.565 1.095) 7.946 1.408 ( 1.875 -1.875 0.547) 2.708 1.521 ( 7.177 -7.177 2.723) 10.509 1.624 ( -2.474 2.474 0.179) 3.503 1.670 ( 7.204 -7.204 -0.133) 10.189 1.726 ( 7.030 -7.030 0.714) 9.967 1.832 ( -3.699 3.699 -2.626) 5.853 4.077 ( 0.695 -0.695 3.270) 3.414 4.188 ( 0.023 -0.023 -3.384) 3.384 4.291 ( -0.940 0.940 0.508) 1.423 4.470 ( -1.644 1.644 -0.438) 2.366 4.476 ( -1.316 1.316 0.676) 1.980 4.542 ( 3.884 -3.884 -0.285) 5.501 5.143 ( 0.213 -0.213 -0.233) 0.380 5.245 ( 1.792 -1.792 2.385) 3.480 5.335 ( -0.020 0.020 -1.577) 1.577 9.582 ( 0.101 -0.101 0.008) 0.143 9.615 ( 0.988 -0.988 0.656) 1.543 9.961 ( -0.395 0.395 -0.081) 0.564 9.977 ( -0.930 0.930 0.471) 1.397 10.148 ( -1.767 1.767 -1.255) 2.796 10.297 ( -0.978 0.978 -0.106) 1.387 ======================= Grid point 25 (19/35) ======================= q-point: (-0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.39e-05 2.00e-05 2.00e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.678 ( 2.886 -2.886 0.000) 4.081 0.833 ( -0.580 0.580 -0.000) 0.820 0.859 ( 5.039 -5.039 0.000) 7.126 0.925 ( 0.345 -0.345 0.000) 0.488 1.107 ( 5.860 -5.860 0.000) 8.287 1.115 ( 5.364 -5.364 0.000) 7.586 1.340 ( 3.987 -3.987 0.000) 5.638 1.351 ( 7.846 -7.846 0.000) 11.095 1.480 ( 8.539 -8.539 0.000) 12.076 1.543 ( 8.671 -8.671 0.000) 12.263 1.617 ( 3.415 -3.415 0.000) 4.829 1.901 ( -2.865 2.865 -0.000) 4.052 4.094 ( -0.410 0.410 -0.000) 0.579 4.172 ( -0.447 0.447 -0.000) 0.633 4.301 ( 0.364 -0.364 0.000) 0.515 4.454 ( 2.738 -2.738 0.000) 3.872 4.497 ( -0.082 0.082 -0.000) 0.116 4.501 ( -0.684 0.684 -0.000) 0.967 5.138 ( 0.055 -0.055 0.000) 0.077 5.215 ( 1.822 -1.822 0.000) 2.577 5.317 ( 0.775 -0.775 0.000) 1.096 9.579 ( 0.121 -0.121 0.000) 0.172 9.599 ( 0.662 -0.662 0.000) 0.936 9.978 ( -1.105 1.105 -0.000) 1.563 10.005 ( -1.158 1.158 -0.000) 1.637 10.181 ( -1.717 1.717 -0.000) 2.428 10.327 ( -1.544 1.544 -0.000) 2.184 ======================= Grid point 30 (20/35) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.39e-05 2.00e-05 2.00e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.679 ( 0.000 -0.000 3.478) 3.478 0.679 ( 0.000 -0.000 3.478) 3.478 0.802 ( -0.000 0.000 -0.927) 0.927 0.999 ( 0.000 -0.000 1.659) 1.659 1.007 ( 0.000 -0.000 3.019) 3.019 1.007 ( 0.000 -0.000 3.019) 3.019 1.306 ( 0.000 -0.000 6.151) 6.151 1.306 ( 0.000 -0.000 6.151) 6.151 1.397 ( 0.000 -0.000 12.668) 12.668 1.855 ( 0.000 -0.000 12.810) 12.810 1.855 ( 0.000 -0.000 12.810) 12.810 2.029 ( 0.000 -0.000 0.349) 0.349 4.169 ( -0.000 0.000 -0.089) 0.089 4.169 ( -0.000 0.000 -0.089) 0.089 4.215 ( 0.000 -0.000 0.302) 0.302 4.319 ( -0.000 0.000 -2.721) 2.721 4.319 ( -0.000 0.000 -2.721) 2.721 4.804 ( 0.000 -0.000 6.373) 6.373 5.180 ( 0.000 -0.000 0.637) 0.637 5.180 ( 0.000 -0.000 0.637) 0.637 5.343 ( 0.000 -0.000 2.226) 2.226 9.583 ( 0.000 -0.000 0.131) 0.131 9.654 ( 0.000 -0.000 2.856) 2.856 10.005 ( -0.000 0.000 -1.276) 1.276 10.005 ( -0.000 0.000 -1.276) 1.276 10.065 ( -0.000 0.000 -5.229) 5.229 10.318 ( -0.000 0.000 -2.071) 2.071 ======================= Grid point 31 (21/35) ======================= q-point: ( 0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.39e-05 2.00e-05 2.00e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.721 ( -0.943 0.943 1.759) 2.208 0.740 ( -2.419 2.419 1.592) 3.774 0.791 ( 0.091 -0.091 -0.876) 0.886 1.032 ( 0.225 -0.225 2.148) 2.172 1.070 ( -2.499 2.499 2.333) 4.235 1.099 ( -6.415 6.415 1.051) 9.133 1.381 ( -1.026 1.026 4.369) 4.604 1.401 ( -2.640 2.640 4.578) 5.908 1.499 ( 1.908 -1.908 8.614) 9.027 1.959 ( 1.890 -1.890 8.329) 8.747 1.963 ( 1.605 -1.605 7.941) 8.259 1.999 ( 2.573 -2.573 0.036) 3.639 4.137 ( 1.939 -1.939 1.274) 3.024 4.185 ( -1.046 1.046 0.637) 1.611 4.241 ( -0.797 0.797 -1.531) 1.901 4.308 ( -1.954 1.954 -1.392) 3.094 4.309 ( -1.820 1.820 -2.765) 3.777 4.829 ( 3.139 -3.139 4.177) 6.095 5.180 ( 0.527 -0.527 0.396) 0.843 5.206 ( -1.484 1.484 0.999) 2.324 5.359 ( 0.469 -0.469 1.344) 1.499 9.584 ( 0.020 -0.020 0.096) 0.100 9.679 ( 0.870 -0.870 2.905) 3.155 9.969 ( 0.867 -0.867 -1.760) 2.145 9.987 ( 0.415 -0.415 -0.894) 1.069 10.042 ( -1.959 1.959 -3.638) 4.573 10.294 ( 0.201 -0.201 -1.447) 1.474 ======================= Grid point 32 (22/35) ======================= q-point: ( 0.56 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.39e-05 2.00e-05 2.00e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.759 ( -1.229 1.229 0.493) 1.807 0.774 ( 0.408 -0.408 -0.751) 0.947 0.816 ( -2.929 2.929 0.336) 4.155 1.038 ( 0.907 -0.907 1.069) 1.669 1.156 ( -2.681 2.681 1.274) 4.000 1.289 ( -8.461 8.461 0.341) 11.971 1.444 ( -1.247 1.247 1.888) 2.584 1.476 ( 2.759 -2.759 3.078) 4.970 1.555 ( -3.131 3.131 4.080) 6.021 1.889 ( 5.230 -5.230 -1.694) 7.587 1.951 ( 4.532 -4.532 3.239) 7.181 1.978 ( 3.691 -3.691 3.477) 6.272 4.126 ( 1.209 -1.209 3.074) 3.518 4.207 ( 0.551 -0.551 -3.587) 3.671 4.225 ( -1.543 1.543 0.828) 2.334 4.339 ( -3.083 3.083 -1.845) 4.734 4.368 ( -3.061 3.061 0.120) 4.331 4.766 ( 4.903 -4.903 1.677) 7.134 5.166 ( 0.772 -0.772 0.072) 1.094 5.259 ( -1.660 1.660 1.343) 2.705 5.349 ( 1.108 -1.108 -0.021) 1.567 9.585 ( 0.036 -0.036 0.047) 0.069 9.676 ( 1.577 -1.577 1.501) 2.688 9.948 ( -0.257 0.257 -0.602) 0.703 9.968 ( 0.497 -0.497 -0.392) 0.805 10.057 ( -2.111 2.111 -1.927) 3.553 10.279 ( 0.044 -0.044 -0.629) 0.632 ======================= Grid point 33 (23/35) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.39e-05 2.00e-05 2.00e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.754 ( 0.894 -0.894 0.000) 1.264 0.790 ( -1.205 1.205 -0.000) 1.704 0.879 ( -2.315 2.315 -0.000) 3.274 1.012 ( 1.903 -1.903 0.000) 2.692 1.207 ( -0.865 0.865 -0.000) 1.223 1.387 ( 5.647 -5.647 0.000) 7.986 1.426 ( -1.427 1.427 -0.000) 2.018 1.518 ( -5.544 5.544 -0.000) 7.841 1.695 ( -5.591 5.591 -0.000) 7.907 1.722 ( 7.533 -7.533 0.000) 10.653 1.837 ( 6.617 -6.617 0.000) 9.358 1.885 ( 5.875 -5.875 0.000) 8.308 4.135 ( 1.605 -1.605 0.000) 2.270 4.157 ( -0.044 0.044 -0.000) 0.062 4.266 ( -1.458 1.458 -0.000) 2.061 4.403 ( -3.210 3.210 -0.000) 4.539 4.435 ( -2.521 2.521 -0.000) 3.565 4.655 ( 5.277 -5.277 0.000) 7.463 5.150 ( 0.564 -0.564 0.000) 0.797 5.306 ( -1.263 1.263 -0.000) 1.785 5.309 ( 1.956 -1.956 0.000) 2.766 9.584 ( 0.065 -0.065 0.000) 0.093 9.648 ( 1.483 -1.483 0.000) 2.097 9.958 ( 0.179 -0.179 0.000) 0.254 9.959 ( -0.780 0.780 -0.000) 1.102 10.095 ( -2.072 2.072 -0.000) 2.930 10.279 ( -0.439 0.439 -0.000) 0.621 ======================= Grid point 40 (24/35) ======================= q-point: ( 0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.39e-05 2.00e-05 2.00e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.727 ( 0.000 -0.000 0.932) 0.932 0.727 ( 0.000 -0.000 0.932) 0.932 0.785 ( -0.000 0.000 -0.424) 0.424 1.027 ( 0.000 -0.000 0.638) 0.638 1.059 ( 0.000 -0.000 1.215) 1.215 1.059 ( 0.000 -0.000 1.215) 1.215 1.410 ( 0.000 -0.000 2.505) 2.505 1.410 ( 0.000 -0.000 2.505) 2.505 1.602 ( 0.000 -0.000 4.779) 4.779 2.028 ( -0.000 0.000 -0.271) 0.271 2.060 ( 0.000 -0.000 4.637) 4.637 2.060 ( 0.000 -0.000 4.637) 4.637 4.182 ( 0.000 -0.000 1.106) 1.106 4.182 ( 0.000 -0.000 1.106) 1.106 4.220 ( 0.000 -0.000 0.119) 0.119 4.257 ( -0.000 0.000 -2.315) 2.315 4.257 ( -0.000 0.000 -2.315) 2.315 4.909 ( 0.000 -0.000 2.468) 2.468 5.191 ( 0.000 -0.000 0.266) 0.266 5.191 ( 0.000 -0.000 0.266) 0.266 5.380 ( 0.000 -0.000 0.858) 0.858 9.585 ( 0.000 -0.000 0.052) 0.052 9.725 ( 0.000 -0.000 2.628) 2.628 9.955 ( -0.000 0.000 -3.549) 3.549 9.983 ( -0.000 0.000 -0.503) 0.503 9.983 ( -0.000 0.000 -0.503) 0.503 10.283 ( -0.000 0.000 -0.810) 0.810 ======================= Grid point 41 (25/35) ======================= q-point: (-0.44 -0.56 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.39e-05 2.00e-05 2.00e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.740 ( -0.700 0.700 -0.000) 0.990 0.757 ( -1.997 1.997 -0.000) 2.824 0.780 ( 0.183 -0.183 0.000) 0.259 1.057 ( 0.170 -0.170 0.000) 0.241 1.098 ( -2.553 2.553 -0.000) 3.610 1.112 ( -6.098 6.098 -0.000) 8.623 1.434 ( -0.725 0.725 -0.000) 1.026 1.456 ( -2.603 2.603 -0.000) 3.681 1.604 ( 2.189 -2.189 0.000) 3.096 1.986 ( 3.365 -3.365 0.000) 4.759 2.056 ( 2.595 -2.595 0.000) 3.671 2.065 ( 1.886 -1.886 0.000) 2.667 4.185 ( 1.411 -1.411 0.000) 1.996 4.186 ( 0.463 -0.463 0.000) 0.655 4.202 ( -0.934 0.934 -0.000) 1.320 4.265 ( -2.023 2.023 -0.000) 2.860 4.296 ( -3.046 3.046 -0.000) 4.307 4.878 ( 3.584 -3.584 0.000) 5.069 5.184 ( 0.625 -0.625 0.000) 0.884 5.219 ( -1.973 1.973 -0.000) 2.790 5.375 ( 0.799 -0.799 0.000) 1.130 9.586 ( 0.022 -0.022 0.000) 0.030 9.724 ( 1.425 -1.425 0.000) 2.016 9.936 ( -0.240 0.240 -0.000) 0.340 9.976 ( 0.360 -0.360 0.000) 0.510 10.001 ( -1.609 1.609 -0.000) 2.276 10.277 ( 0.113 -0.113 0.000) 0.160 ======================= Grid point 104 (26/35) ======================= q-point: ( 0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.39e-05 2.00e-05 2.00e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.600 ( 0.000 3.489 5.873) 6.831 0.678 ( 0.000 8.975 4.937) 10.243 0.830 ( 0.000 0.504 -1.038) 1.154 0.928 ( -0.000 -0.269 2.796) 2.809 0.987 ( 0.000 4.136 4.710) 6.268 1.046 ( -0.000 1.357 15.009) 15.070 1.129 ( 0.000 12.909 1.672) 13.017 1.212 ( 0.000 5.379 6.543) 8.471 1.228 ( 0.000 5.206 4.987) 7.209 1.503 ( -0.000 0.466 17.204) 17.210 1.537 ( -0.000 3.096 13.297) 13.652 1.971 ( -0.000 -2.958 0.342) 2.978 4.127 ( -0.000 -2.283 -0.847) 2.435 4.179 ( 0.000 -0.148 -0.621) 0.638 4.266 ( 0.000 2.599 0.877) 2.743 4.398 ( 0.000 1.887 -1.181) 2.226 4.411 ( 0.000 2.988 -2.898) 4.163 4.598 ( -0.000 -3.274 6.472) 7.252 5.150 ( -0.000 -0.884 0.791) 1.186 5.179 ( 0.000 1.219 1.092) 1.637 5.296 ( 0.000 0.868 1.957) 2.141 9.579 ( -0.000 -0.077 0.181) 0.196 9.596 ( -0.000 -0.349 1.307) 1.353 10.010 ( -0.000 -1.635 -1.435) 2.175 10.028 ( -0.000 -0.762 -1.372) 1.570 10.194 ( 0.000 0.540 -3.525) 3.566 10.358 ( -0.000 -1.045 -2.150) 2.391 ======================= Grid point 105 (27/35) ======================= q-point: ( 0.44 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.39e-05 2.00e-05 2.00e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.698 ( -2.475 2.079 2.740) 4.238 0.814 ( -0.007 4.535 1.355) 4.733 0.827 ( -0.902 2.964 -0.729) 3.183 0.951 ( -0.283 -1.259 2.285) 2.624 1.097 ( 0.132 5.524 4.391) 7.058 1.198 ( 0.221 -1.037 10.638) 10.691 1.314 ( -0.792 9.457 2.967) 9.943 1.350 ( -2.628 7.196 3.332) 8.354 1.380 ( -1.393 8.344 5.977) 10.358 1.672 ( 0.024 -1.318 7.887) 7.997 1.696 ( 0.205 0.322 14.378) 14.384 1.924 ( 0.055 -4.023 -1.192) 4.197 4.083 ( 2.681 -1.234 0.117) 2.954 4.190 ( -2.749 -0.054 -0.263) 2.762 4.292 ( 0.210 0.940 -0.332) 1.019 4.403 ( 0.082 3.001 -2.787) 4.097 4.438 ( -1.320 3.948 -0.648) 4.213 4.611 ( 0.857 -5.125 4.928) 7.161 5.151 ( -0.167 -0.784 0.794) 1.128 5.205 ( 1.282 1.573 1.779) 2.699 5.328 ( -1.031 0.508 0.997) 1.522 9.581 ( -0.008 -0.028 0.171) 0.173 9.607 ( 0.502 -0.265 1.603) 1.701 9.977 ( 0.161 -1.068 -1.153) 1.580 9.998 ( 0.761 -0.855 -1.203) 1.661 10.165 ( -0.982 0.291 -3.255) 3.412 10.321 ( 0.205 -1.001 -1.788) 2.060 ======================= Grid point 106 (28/35) ======================= q-point: ( 0.56 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.39e-05 2.00e-05 2.00e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.766 ( -2.796 0.942 0.782) 3.052 0.804 ( -0.129 -0.202 -2.135) 2.148 0.902 ( 0.285 4.069 0.549) 4.116 0.955 ( -0.241 -2.007 1.240) 2.372 1.191 ( 2.536 3.761 4.249) 6.216 1.259 ( 1.447 -2.075 5.131) 5.721 1.398 ( 0.699 2.004 2.033) 2.939 1.501 ( 1.400 4.069 5.932) 7.328 1.558 ( -1.759 11.075 1.194) 11.277 1.677 ( 0.019 -7.007 1.662) 7.202 1.816 ( 4.051 0.115 9.523) 10.350 1.864 ( -1.778 -2.675 -3.111) 4.472 4.051 ( 2.767 -0.320 1.582) 3.204 4.229 ( -3.142 0.352 0.462) 3.196 4.273 ( 0.716 -0.333 -2.157) 2.297 4.405 ( -2.019 1.248 -3.100) 3.904 4.502 ( 0.966 4.931 1.518) 5.250 4.579 ( 0.893 -5.269 2.239) 5.795 5.152 ( 0.034 -0.330 0.443) 0.553 5.223 ( 2.169 0.705 2.332) 3.261 5.350 ( -1.207 0.170 -0.335) 1.264 9.582 ( 0.028 0.005 0.104) 0.108 9.614 ( 1.064 -0.104 1.534) 1.870 9.961 ( -0.155 -0.130 -0.367) 0.419 9.970 ( 0.513 -0.591 -0.728) 1.069 10.150 ( -1.857 0.086 -2.626) 3.217 10.295 ( -0.182 -0.422 -1.001) 1.102 ======================= Grid point 114 (29/35) ======================= q-point: ( 0.44 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.39e-05 2.00e-05 2.00e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.696 ( 0.000 1.292 2.687) 2.981 0.759 ( 0.000 6.091 2.171) 6.467 0.802 ( 0.000 0.055 -1.222) 1.223 0.993 ( -0.000 -1.244 2.575) 2.859 1.077 ( 0.000 5.497 3.464) 6.497 1.162 ( 0.000 12.521 1.153) 12.574 1.336 ( -0.000 1.226 5.968) 6.092 1.368 ( -0.000 -1.335 10.049) 10.137 1.371 ( 0.000 5.611 6.458) 8.555 1.808 ( -0.000 -4.030 9.560) 10.375 1.858 ( -0.000 0.222 12.810) 12.812 1.973 ( -0.000 -4.595 -0.301) 4.605 4.125 ( -0.000 -1.647 0.780) 1.823 4.168 ( -0.000 -0.080 -0.072) 0.108 4.269 ( 0.000 1.886 -0.837) 2.064 4.337 ( 0.000 1.436 -3.466) 3.752 4.371 ( 0.000 4.769 -0.967) 4.866 4.739 ( -0.000 -5.143 5.308) 7.391 5.170 ( -0.000 -0.732 0.873) 1.139 5.206 ( 0.000 1.995 1.201) 2.329 5.338 ( -0.000 -0.367 1.551) 1.594 9.583 ( -0.000 -0.031 0.134) 0.138 9.641 ( -0.000 -0.891 2.517) 2.670 9.977 ( -0.000 -1.283 -1.396) 1.895 9.997 ( -0.000 -0.603 -1.201) 1.344 10.102 ( 0.000 1.822 -4.215) 4.593 10.310 ( -0.000 -0.601 -1.860) 1.954 ======================= Grid point 115 (30/35) ======================= q-point: ( 0.56 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.39e-05 2.00e-05 2.00e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.740 ( -1.602 0.865 1.080) 2.117 0.786 ( 0.100 -0.272 -1.341) 1.372 0.846 ( -0.430 5.708 0.496) 5.746 0.997 ( -0.483 -2.749 1.513) 3.175 1.185 ( 0.681 6.663 2.904) 7.300 1.346 ( -2.542 12.944 0.655) 13.207 1.395 ( 0.474 -2.981 5.134) 5.956 1.432 ( 0.344 0.417 4.263) 4.297 1.526 ( -1.310 6.978 5.372) 8.903 1.806 ( -0.098 -9.365 3.491) 9.995 1.889 ( 1.489 -6.340 -1.551) 6.695 1.967 ( 3.422 0.176 8.460) 9.127 4.109 ( 2.664 -0.459 2.174) 3.469 4.197 ( -3.082 0.230 0.917) 3.223 4.255 ( 0.957 0.273 -2.767) 2.941 4.325 ( -2.860 0.850 -3.334) 4.475 4.441 ( 0.258 7.345 0.356) 7.358 4.705 ( 1.676 -7.041 2.990) 7.831 5.168 ( 0.671 -0.487 0.600) 1.024 5.248 ( -0.068 1.884 1.768) 2.585 5.342 ( -0.138 -0.913 0.188) 0.942 9.584 ( 0.022 -0.019 0.094) 0.098 9.653 ( 0.827 -0.987 2.131) 2.490 9.955 ( -0.043 -0.189 -0.724) 0.750 9.975 ( 0.508 -0.650 -0.776) 1.133 10.087 ( -1.482 1.408 -3.154) 3.759 10.286 ( -0.037 -0.403 -1.123) 1.194 ======================= Grid point 116 (31/35) ======================= q-point: (-0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.39e-05 2.00e-05 2.00e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.759 ( 0.397 -0.737 -1.116) 1.395 0.778 ( -1.693 0.458 0.130) 1.758 0.909 ( 0.061 4.235 0.046) 4.236 0.972 ( -0.403 -4.366 0.360) 4.399 1.261 ( 3.370 5.455 1.595) 6.608 1.353 ( 3.458 -6.308 2.418) 7.589 1.436 ( 1.109 0.622 1.055) 1.652 1.557 ( -2.919 10.566 0.490) 10.973 1.644 ( 2.547 -2.620 4.257) 5.611 1.701 ( -0.278 -9.705 0.943) 9.754 1.775 ( -0.182 -1.945 -4.340) 4.759 1.969 ( 8.399 0.033 3.462) 9.084 4.110 ( 2.123 -0.367 3.373) 4.003 4.200 ( 1.101 -0.149 -3.752) 3.913 4.251 ( -2.498 0.637 1.088) 2.798 4.342 ( -5.006 -0.552 -2.023) 5.428 4.526 ( 1.634 7.958 0.561) 8.144 4.618 ( 2.378 -7.469 0.968) 7.898 5.160 ( 1.078 0.137 0.170) 1.100 5.280 ( 1.049 -0.357 2.427) 2.668 5.328 ( -0.444 -0.148 -1.556) 1.625 9.584 ( 0.071 -0.021 0.036) 0.082 9.648 ( 1.597 -0.611 1.000) 1.981 9.958 ( 0.060 -0.234 -0.212) 0.322 9.959 ( -0.485 0.535 0.055) 0.724 10.094 ( -2.470 0.792 -1.662) 3.081 10.279 ( -0.546 0.158 -0.371) 0.679 ======================= Grid point 117 (32/35) ======================= q-point: (-0.22 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.39e-05 2.00e-05 2.00e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.728 ( 1.511 -1.346 0.000) 2.023 0.802 ( -1.753 0.124 0.000) 1.757 0.911 ( 0.495 -6.266 0.000) 6.286 0.944 ( 1.048 2.816 -0.000) 3.004 1.226 ( 4.736 -6.057 0.000) 7.689 1.277 ( 6.831 2.710 -0.000) 7.349 1.411 ( 2.449 -2.146 0.000) 3.257 1.493 ( 2.216 -13.788 0.000) 13.965 1.555 ( 5.240 -10.754 0.000) 11.963 1.677 ( 1.536 7.012 -0.000) 7.178 1.840 ( -2.516 6.497 -0.000) 6.967 1.863 ( 12.653 -0.187 -0.000) 12.654 4.110 ( 1.768 -0.365 -0.000) 1.806 4.164 ( -0.031 0.322 -0.000) 0.323 4.286 ( -1.569 0.180 0.000) 1.579 4.378 ( -5.304 -1.918 0.000) 5.640 4.512 ( 2.111 -6.740 0.000) 7.062 4.591 ( 3.408 7.307 -0.000) 8.063 5.153 ( 1.052 0.625 -0.000) 1.224 5.258 ( 1.768 -2.328 0.000) 2.924 5.327 ( 0.070 0.622 -0.000) 0.626 9.582 ( 0.137 -0.019 -0.000) 0.138 9.629 ( 1.838 -0.060 -0.000) 1.839 9.959 ( -0.569 0.359 0.000) 0.673 9.979 ( -1.008 0.907 -0.000) 1.356 10.123 ( -3.067 0.167 0.000) 3.071 10.293 ( -1.260 0.749 0.000) 1.466 ======================= Grid point 124 (33/35) ======================= q-point: ( 0.56 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.39e-05 2.00e-05 2.00e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.734 ( -0.000 0.554 0.740) 0.924 0.781 ( 0.000 -0.366 -0.549) 0.660 0.787 ( 0.000 4.722 0.519) 4.751 1.036 ( 0.000 -1.877 1.019) 2.135 1.135 ( 0.000 6.163 1.399) 6.319 1.180 ( 0.000 11.898 0.436) 11.906 1.423 ( 0.000 0.804 2.009) 2.164 1.481 ( 0.000 5.922 2.607) 6.471 1.550 ( -0.000 -4.319 4.451) 6.202 1.942 ( -0.000 -7.774 0.838) 7.819 1.975 ( 0.000 -6.512 1.799) 6.756 2.064 ( 0.000 0.271 4.672) 4.680 4.163 ( 0.000 -0.427 2.423) 2.461 4.184 ( -0.000 0.079 1.364) 1.366 4.226 ( 0.000 0.590 -2.616) 2.682 4.259 ( -0.000 0.233 -2.881) 2.891 4.359 ( 0.000 7.012 -0.164) 7.014 4.826 ( -0.000 -6.438 1.963) 6.730 5.185 ( -0.000 -0.396 0.358) 0.534 5.229 ( 0.000 2.588 0.577) 2.652 5.363 ( -0.000 -1.338 0.583) 1.460 9.585 ( -0.000 -0.028 0.051) 0.059 9.699 ( 0.000 -1.734 1.935) 2.599 9.946 ( -0.000 -0.090 -1.182) 1.186 9.977 ( 0.000 -0.497 -0.473) 0.686 10.024 ( -0.000 2.237 -1.953) 2.969 10.279 ( -0.000 -0.289 -0.722) 0.778 ======================= Grid point 125 (34/35) ======================= q-point: (-0.33 -0.56 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.39e-05 2.00e-05 2.00e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.751 ( -1.224 0.425 0.000) 1.296 0.770 ( 0.257 -0.484 0.000) 0.548 0.850 ( -0.413 5.113 -0.000) 5.129 1.015 ( -0.539 -3.347 0.000) 3.390 1.220 ( 0.936 7.118 -0.000) 7.179 1.353 ( -2.728 13.105 -0.000) 13.386 1.443 ( -0.782 -0.703 0.000) 1.051 1.499 ( 2.661 -3.780 0.000) 4.622 1.596 ( -2.851 7.040 -0.000) 7.596 1.827 ( 1.287 -10.880 0.000) 10.956 1.880 ( 1.725 -9.512 0.000) 9.668 2.067 ( 4.690 0.226 -0.000) 4.696 4.175 ( 1.702 0.240 -0.000) 1.719 4.178 ( 1.999 -0.369 -0.000) 2.032 4.225 ( -1.987 0.869 0.000) 2.169 4.272 ( -4.806 -0.164 0.000) 4.809 4.446 ( 0.509 8.247 -0.000) 8.263 4.740 ( 1.917 -7.741 0.000) 7.975 5.175 ( 1.216 -0.181 -0.000) 1.230 5.272 ( -1.346 2.367 -0.000) 2.723 5.342 ( 0.803 -1.982 0.000) 2.138 9.585 ( 0.030 -0.024 -0.000) 0.038 9.683 ( 1.136 -1.520 0.000) 1.898 9.946 ( -0.303 0.626 -0.000) 0.695 9.965 ( 0.400 -0.566 0.000) 0.693 10.045 ( -1.676 1.646 -0.000) 2.349 10.273 ( -0.134 -0.155 0.000) 0.205 ======================= Grid point 209 (35/35) ======================= q-point: ( 0.67 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.39e-05 2.00e-05 2.00e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.749 ( 0.000 0.658 0.305) 0.725 0.770 ( 0.000 -0.477 -0.748) 0.887 0.911 ( -0.000 5.397 -0.159) 5.399 0.964 ( -0.000 -4.288 0.484) 4.315 1.306 ( -0.000 7.573 1.879) 7.802 1.392 ( -0.000 -5.772 2.571) 6.319 1.462 ( 0.000 -0.608 1.802) 1.902 1.510 ( 0.000 15.323 0.183) 15.325 1.662 ( 0.000 9.215 2.726) 9.610 1.686 ( 0.000 -13.477 -0.421) 13.484 1.793 ( 0.000 -8.878 -1.190) 8.958 2.069 ( 0.000 0.090 4.729) 4.730 4.167 ( 0.000 0.504 2.891) 2.934 4.182 ( -0.000 -0.257 1.729) 1.748 4.235 ( 0.000 0.031 -2.687) 2.687 4.266 ( -0.000 0.308 -4.015) 4.027 4.546 ( -0.000 8.740 0.740) 8.771 4.646 ( -0.000 -8.685 1.248) 8.775 5.177 ( -0.000 -0.275 0.744) 0.793 5.289 ( -0.000 2.529 0.772) 2.644 5.323 ( -0.000 -2.038 -0.235) 2.052 9.585 ( -0.000 -0.003 0.047) 0.047 9.670 ( -0.000 -0.469 1.267) 1.352 9.952 ( 0.000 0.507 -0.060) 0.511 9.962 ( 0.000 -0.739 -0.395) 0.838 10.059 ( -0.000 0.556 -1.882) 1.963 10.273 ( -0.000 -0.180 -0.473) 0.506 =================== 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 12.632 12.632 12.632 -0.000 -0.000 0.000 3/19683 20.0 4.431 4.431 4.431 -0.000 -0.000 0.000 3/19683 30.0 3.111 3.111 3.111 -0.000 -0.000 0.000 3/19683 40.0 2.456 2.456 2.456 -0.000 -0.000 0.000 3/19683 50.0 2.048 2.048 2.048 -0.000 -0.000 0.000 3/19683 60.0 1.766 1.766 1.766 -0.000 -0.000 0.000 3/19683 70.0 1.558 1.558 1.558 -0.000 -0.000 0.000 3/19683 80.0 1.396 1.396 1.396 -0.000 -0.000 0.000 3/19683 90.0 1.266 1.266 1.266 -0.000 -0.000 0.000 3/19683 100.0 1.159 1.159 1.159 -0.000 -0.000 0.000 3/19683 110.0 1.070 1.070 1.070 -0.000 -0.000 0.000 3/19683 120.0 0.993 0.993 0.993 -0.000 -0.000 0.000 3/19683 130.0 0.927 0.927 0.927 -0.000 -0.000 0.000 3/19683 140.0 0.870 0.870 0.870 -0.000 -0.000 0.000 3/19683 150.0 0.819 0.819 0.819 -0.000 -0.000 0.000 3/19683 160.0 0.774 0.774 0.774 -0.000 -0.000 0.000 3/19683 170.0 0.734 0.734 0.734 -0.000 -0.000 0.000 3/19683 180.0 0.698 0.698 0.698 -0.000 -0.000 0.000 3/19683 190.0 0.665 0.665 0.665 -0.000 -0.000 0.000 3/19683 200.0 0.635 0.635 0.635 -0.000 -0.000 0.000 3/19683 210.0 0.608 0.608 0.608 -0.000 -0.000 0.000 3/19683 220.0 0.583 0.583 0.583 -0.000 -0.000 0.000 3/19683 230.0 0.561 0.561 0.561 -0.000 -0.000 0.000 3/19683 240.0 0.540 0.540 0.540 -0.000 -0.000 0.000 3/19683 250.0 0.520 0.520 0.520 -0.000 -0.000 0.000 3/19683 260.0 0.502 0.502 0.502 -0.000 -0.000 0.000 3/19683 270.0 0.485 0.485 0.485 -0.000 -0.000 0.000 3/19683 280.0 0.469 0.469 0.469 -0.000 -0.000 0.000 3/19683 290.0 0.455 0.455 0.455 -0.000 -0.000 0.000 3/19683 300.0 0.441 0.441 0.441 -0.000 -0.000 0.000 3/19683 310.0 0.428 0.428 0.428 -0.000 -0.000 0.000 3/19683 320.0 0.415 0.415 0.415 -0.000 -0.000 0.000 3/19683 330.0 0.404 0.404 0.404 -0.000 -0.000 0.000 3/19683 340.0 0.393 0.393 0.393 -0.000 -0.000 0.000 3/19683 350.0 0.383 0.383 0.383 -0.000 -0.000 0.000 3/19683 360.0 0.373 0.373 0.373 -0.000 -0.000 0.000 3/19683 370.0 0.364 0.364 0.364 -0.000 -0.000 0.000 3/19683 380.0 0.355 0.355 0.355 -0.000 -0.000 0.000 3/19683 390.0 0.347 0.347 0.347 -0.000 -0.000 0.000 3/19683 400.0 0.339 0.339 0.339 -0.000 -0.000 0.000 3/19683 410.0 0.331 0.331 0.331 -0.000 -0.000 0.000 3/19683 420.0 0.324 0.324 0.324 -0.000 -0.000 0.000 3/19683 430.0 0.317 0.317 0.317 -0.000 -0.000 0.000 3/19683 440.0 0.310 0.310 0.310 -0.000 -0.000 0.000 3/19683 450.0 0.304 0.304 0.304 -0.000 -0.000 0.000 3/19683 460.0 0.298 0.298 0.298 -0.000 -0.000 0.000 3/19683 470.0 0.292 0.292 0.292 -0.000 -0.000 0.000 3/19683 480.0 0.286 0.286 0.286 -0.000 -0.000 0.000 3/19683 490.0 0.281 0.281 0.281 -0.000 -0.000 0.000 3/19683 500.0 0.276 0.276 0.276 -0.000 -0.000 0.000 3/19683 510.0 0.271 0.271 0.271 -0.000 -0.000 0.000 3/19683 520.0 0.266 0.266 0.266 -0.000 -0.000 0.000 3/19683 530.0 0.261 0.261 0.261 -0.000 -0.000 0.000 3/19683 540.0 0.257 0.257 0.257 -0.000 -0.000 0.000 3/19683 550.0 0.252 0.252 0.252 -0.000 -0.000 0.000 3/19683 560.0 0.248 0.248 0.248 -0.000 -0.000 0.000 3/19683 570.0 0.244 0.244 0.244 -0.000 -0.000 0.000 3/19683 580.0 0.240 0.240 0.240 -0.000 -0.000 0.000 3/19683 590.0 0.236 0.236 0.236 -0.000 -0.000 0.000 3/19683 600.0 0.233 0.233 0.233 -0.000 -0.000 0.000 3/19683 610.0 0.229 0.229 0.229 -0.000 -0.000 0.000 3/19683 620.0 0.226 0.226 0.226 -0.000 -0.000 0.000 3/19683 630.0 0.222 0.222 0.222 -0.000 -0.000 0.000 3/19683 640.0 0.219 0.219 0.219 -0.000 -0.000 0.000 3/19683 650.0 0.216 0.216 0.216 -0.000 -0.000 0.000 3/19683 660.0 0.213 0.213 0.213 -0.000 -0.000 0.000 3/19683 670.0 0.210 0.210 0.210 -0.000 -0.000 0.000 3/19683 680.0 0.207 0.207 0.207 -0.000 -0.000 0.000 3/19683 690.0 0.204 0.204 0.204 -0.000 -0.000 0.000 3/19683 700.0 0.202 0.202 0.202 -0.000 -0.000 0.000 3/19683 710.0 0.199 0.199 0.199 -0.000 -0.000 0.000 3/19683 720.0 0.197 0.197 0.197 -0.000 -0.000 0.000 3/19683 730.0 0.194 0.194 0.194 -0.000 -0.000 0.000 3/19683 740.0 0.192 0.192 0.192 -0.000 -0.000 0.000 3/19683 750.0 0.189 0.189 0.189 -0.000 -0.000 0.000 3/19683 760.0 0.187 0.187 0.187 -0.000 -0.000 0.000 3/19683 770.0 0.185 0.185 0.185 -0.000 -0.000 0.000 3/19683 780.0 0.182 0.182 0.182 -0.000 -0.000 0.000 3/19683 790.0 0.180 0.180 0.180 -0.000 -0.000 0.000 3/19683 800.0 0.178 0.178 0.178 -0.000 -0.000 0.000 3/19683 810.0 0.176 0.176 0.176 -0.000 -0.000 0.000 3/19683 820.0 0.174 0.174 0.174 -0.000 -0.000 0.000 3/19683 830.0 0.172 0.172 0.172 -0.000 -0.000 0.000 3/19683 840.0 0.170 0.170 0.170 -0.000 -0.000 0.000 3/19683 850.0 0.168 0.168 0.168 -0.000 -0.000 0.000 3/19683 860.0 0.167 0.167 0.167 -0.000 -0.000 0.000 3/19683 870.0 0.165 0.165 0.165 -0.000 -0.000 0.000 3/19683 880.0 0.163 0.163 0.163 -0.000 -0.000 0.000 3/19683 890.0 0.161 0.161 0.161 -0.000 -0.000 0.000 3/19683 900.0 0.160 0.160 0.160 -0.000 -0.000 0.000 3/19683 910.0 0.158 0.158 0.158 -0.000 -0.000 0.000 3/19683 920.0 0.157 0.157 0.157 -0.000 -0.000 0.000 3/19683 930.0 0.155 0.155 0.155 -0.000 -0.000 0.000 3/19683 940.0 0.153 0.153 0.153 -0.000 -0.000 0.000 3/19683 950.0 0.152 0.152 0.152 -0.000 -0.000 0.000 3/19683 960.0 0.151 0.151 0.151 -0.000 -0.000 0.000 3/19683 970.0 0.149 0.149 0.149 -0.000 -0.000 0.000 3/19683 980.0 0.148 0.148 0.148 -0.000 -0.000 0.000 3/19683 990.0 0.146 0.146 0.146 -0.000 -0.000 0.000 3/19683 1000.0 0.145 0.145 0.145 -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 06:34:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|