----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:16:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.484293090000000 4.484293090000000 b 4.484293090000000 0.000000000000000 4.484293090000000 c 4.484293090000000 4.484293090000000 0.000000000000000 Atomic positions (fractional): *1 F 0.21775328352141 0.78224671647859 0.78224671647859 18.998 2 F 0.78224671647859 0.21775328352141 0.78224671647859 18.998 3 F 0.21775328352141 0.78224671647859 0.21775328352141 18.998 4 F 0.78224671647859 0.21775328352141 0.21775328352141 18.998 5 F 0.21775328352141 0.21775328352141 0.78224671647859 18.998 6 F 0.78224671647859 0.78224671647859 0.21775328352141 18.998 *7 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 8 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 *9 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.968586180000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.968586180000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.968586180000001 Atomic positions (fractional): *1 F 0.78224671647859 0.00000000000000 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.28224671647859 0.00000000000000 18.998 > 2 3 F 0.50000000000000 0.71775328352141 0.00000000000000 18.998 > 3 4 F 0.21775328352141 0.00000000000000 0.00000000000000 18.998 > 4 5 F 0.50000000000000 0.00000000000000 0.71775328352141 18.998 > 5 6 F 0.00000000000000 0.00000000000000 0.78224671647859 18.998 > 6 7 F 0.78224671647859 0.50000000000000 0.50000000000000 18.998 > 1 8 F 0.50000000000000 0.78224671647859 0.50000000000000 18.998 > 2 9 F 0.50000000000000 0.21775328352141 0.50000000000000 18.998 > 3 10 F 0.21775328352141 0.50000000000000 0.50000000000000 18.998 > 4 11 F 0.50000000000000 0.50000000000000 0.21775328352141 18.998 > 5 12 F 0.00000000000000 0.50000000000000 0.28224671647859 18.998 > 6 13 F 0.28224671647859 0.00000000000000 0.50000000000000 18.998 > 1 14 F 0.00000000000000 0.28224671647859 0.50000000000000 18.998 > 2 15 F 0.00000000000000 0.71775328352141 0.50000000000000 18.998 > 3 16 F 0.71775328352141 0.00000000000000 0.50000000000000 18.998 > 4 17 F 0.00000000000000 0.00000000000000 0.21775328352141 18.998 > 5 18 F 0.50000000000000 0.00000000000000 0.28224671647859 18.998 > 6 19 F 0.28224671647859 0.50000000000000 0.00000000000000 18.998 > 1 20 F 0.00000000000000 0.78224671647859 0.00000000000000 18.998 > 2 21 F 0.00000000000000 0.21775328352141 0.00000000000000 18.998 > 3 22 F 0.71775328352141 0.50000000000000 0.00000000000000 18.998 > 4 23 F 0.00000000000000 0.50000000000000 0.71775328352141 18.998 > 5 24 F 0.50000000000000 0.50000000000000 0.78224671647859 18.998 > 6 *25 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 7 26 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 8 27 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 7 28 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 8 29 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 7 30 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 8 31 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 7 32 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 8 *33 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 9 34 Pt 0.00000000000000 0.50000000000000 0.50000000000000 195.084 > 9 35 Pt 0.50000000000000 0.00000000000000 0.50000000000000 195.084 > 9 36 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 9 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.968586180000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.968586180000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.968586180000001 Atomic positions (fractional): *1 F 0.78224671647859 0.00000000000000 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.28224671647859 0.00000000000000 18.998 > 2 3 F 0.50000000000000 0.71775328352141 0.00000000000000 18.998 > 3 4 F 0.21775328352141 0.00000000000000 0.00000000000000 18.998 > 4 5 F 0.50000000000000 0.00000000000000 0.71775328352141 18.998 > 5 6 F 0.00000000000000 0.00000000000000 0.78224671647859 18.998 > 6 7 F 0.78224671647859 0.50000000000000 0.50000000000000 18.998 > 1 8 F 0.50000000000000 0.78224671647859 0.50000000000000 18.998 > 2 9 F 0.50000000000000 0.21775328352141 0.50000000000000 18.998 > 3 10 F 0.21775328352141 0.50000000000000 0.50000000000000 18.998 > 4 11 F 0.50000000000000 0.50000000000000 0.21775328352141 18.998 > 5 12 F 0.00000000000000 0.50000000000000 0.28224671647859 18.998 > 6 13 F 0.28224671647859 0.00000000000000 0.50000000000000 18.998 > 1 14 F 0.00000000000000 0.28224671647859 0.50000000000000 18.998 > 2 15 F 0.00000000000000 0.71775328352141 0.50000000000000 18.998 > 3 16 F 0.71775328352141 0.00000000000000 0.50000000000000 18.998 > 4 17 F 0.00000000000000 0.00000000000000 0.21775328352141 18.998 > 5 18 F 0.50000000000000 0.00000000000000 0.28224671647859 18.998 > 6 19 F 0.28224671647859 0.50000000000000 0.00000000000000 18.998 > 1 20 F 0.00000000000000 0.78224671647859 0.00000000000000 18.998 > 2 21 F 0.00000000000000 0.21775328352141 0.00000000000000 18.998 > 3 22 F 0.71775328352141 0.50000000000000 0.00000000000000 18.998 > 4 23 F 0.00000000000000 0.50000000000000 0.71775328352141 18.998 > 5 24 F 0.50000000000000 0.50000000000000 0.78224671647859 18.998 > 6 *25 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 7 26 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 8 27 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 7 28 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 8 29 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 7 30 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 8 31 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 7 32 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 8 *33 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 9 34 Pt 0.00000000000000 0.50000000000000 0.50000000000000 195.084 > 9 35 Pt 0.50000000000000 0.00000000000000 0.50000000000000 195.084 > 9 36 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 9 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.3431226 0.0000000 0.0000000 0.0000000 2.3431226 0.0000000 0.0000000 0.0000000 2.3431226 -------------------------- Born effective charges -------------------------- 1 F -1.3283803 0.0000000 0.0000000 0.0000000 -0.6025069 0.0000000 0.0000000 0.0000000 -0.6025069 2 F -0.6025069 0.0000000 0.0000000 0.0000000 -1.3283803 0.0000000 0.0000000 0.0000000 -0.6025069 3 F -0.6025069 0.0000000 0.0000000 0.0000000 -1.3283803 0.0000000 0.0000000 0.0000000 -0.6025069 4 F -1.3283803 0.0000000 0.0000000 0.0000000 -0.6025069 0.0000000 0.0000000 0.0000000 -0.6025069 5 F -0.6025069 0.0000000 0.0000000 0.0000000 -0.6025069 0.0000000 0.0000000 0.0000000 -1.3283803 6 F -0.6025069 0.0000000 0.0000000 0.0000000 -0.6025069 0.0000000 0.0000000 0.0000000 -1.3283803 7 Cs 1.3335745 0.0000000 0.0000000 0.0000000 1.3335745 0.0000000 0.0000000 0.0000000 1.3335745 8 Cs 1.3335745 0.0000000 0.0000000 0.0000000 1.3335745 0.0000000 0.0000000 0.0000000 1.3335745 9 Pt 2.3996391 0.0000000 0.0000000 0.0000000 2.3996391 0.0000000 0.0000000 0.0000000 2.3996391 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 108/108 Permutation basis: 1998/1998 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 55 Number of blocks in projector: 55 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 42 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 13 Use standard eigh solver. Tree of FC basis block matrices: - (55, 51), data: False |-- (13, 13), data: True |-- (42, 38), data: True ----- Solver_atoms: 1 -- 36 / 36 Time (Solver_compr_matrix_reshape): 0.000 Solver_block: 80 / 80 - Time: 0.005 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.006 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 108/108 Permutation basis: 1998/1998 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 55 Number of blocks in projector: 55 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 42 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 13 Use standard eigh solver. Tree of FC basis block matrices: - (55, 51), data: False |-- (13, 13), data: True |-- (42, 38), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:16:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:16:06]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.484293090000000 4.484293090000000 b 4.484293090000000 0.000000000000000 4.484293090000000 c 4.484293090000000 4.484293090000000 0.000000000000000 Atomic positions (fractional): 1 F 0.21775328352141 0.78224671647859 0.78224671647859 18.998 2 F 0.78224671647859 0.21775328352141 0.78224671647859 18.998 3 F 0.21775328352141 0.78224671647859 0.21775328352141 18.998 4 F 0.78224671647859 0.21775328352141 0.21775328352141 18.998 5 F 0.21775328352141 0.21775328352141 0.78224671647859 18.998 6 F 0.78224671647859 0.78224671647859 0.21775328352141 18.998 7 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 8 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 9 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.968586180000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.968586180000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.968586180000001 Atomic positions (fractional): 1 F 0.78224671647859 0.00000000000000 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.28224671647859 0.00000000000000 18.998 > 2 3 F 0.50000000000000 0.71775328352141 0.00000000000000 18.998 > 3 4 F 0.21775328352141 0.00000000000000 0.00000000000000 18.998 > 4 5 F 0.50000000000000 0.00000000000000 0.71775328352141 18.998 > 5 6 F 0.00000000000000 0.00000000000000 0.78224671647859 18.998 > 6 7 F 0.78224671647859 0.50000000000000 0.50000000000000 18.998 > 1 8 F 0.50000000000000 0.78224671647859 0.50000000000000 18.998 > 2 9 F 0.50000000000000 0.21775328352141 0.50000000000000 18.998 > 3 10 F 0.21775328352141 0.50000000000000 0.50000000000000 18.998 > 4 11 F 0.50000000000000 0.50000000000000 0.21775328352141 18.998 > 5 12 F 0.00000000000000 0.50000000000000 0.28224671647859 18.998 > 6 13 F 0.28224671647859 0.00000000000000 0.50000000000000 18.998 > 1 14 F 0.00000000000000 0.28224671647859 0.50000000000000 18.998 > 2 15 F 0.00000000000000 0.71775328352141 0.50000000000000 18.998 > 3 16 F 0.71775328352141 0.00000000000000 0.50000000000000 18.998 > 4 17 F 0.00000000000000 0.00000000000000 0.21775328352141 18.998 > 5 18 F 0.50000000000000 0.00000000000000 0.28224671647859 18.998 > 6 19 F 0.28224671647859 0.50000000000000 0.00000000000000 18.998 > 1 20 F 0.00000000000000 0.78224671647859 0.00000000000000 18.998 > 2 21 F 0.00000000000000 0.21775328352141 0.00000000000000 18.998 > 3 22 F 0.71775328352141 0.50000000000000 0.00000000000000 18.998 > 4 23 F 0.00000000000000 0.50000000000000 0.71775328352141 18.998 > 5 24 F 0.50000000000000 0.50000000000000 0.78224671647859 18.998 > 6 25 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 25 26 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 26 27 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 25 28 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 26 29 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 25 30 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 26 31 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 25 32 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 26 33 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 33 34 Pt 0.00000000000000 0.50000000000000 0.50000000000000 195.084 > 33 35 Pt 0.50000000000000 0.00000000000000 0.50000000000000 195.084 > 33 36 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.3431226 0.0000000 0.0000000 0.0000000 2.3431226 0.0000000 0.0000000 0.0000000 2.3431226 -------------------------- Born effective charges -------------------------- 1 F -1.3283803 0.0000000 0.0000000 0.0000000 -0.6025069 0.0000000 0.0000000 0.0000000 -0.6025069 2 F -0.6025069 0.0000000 0.0000000 0.0000000 -1.3283803 0.0000000 0.0000000 0.0000000 -0.6025069 3 F -0.6025069 0.0000000 0.0000000 0.0000000 -1.3283803 0.0000000 0.0000000 0.0000000 -0.6025069 4 F -1.3283803 0.0000000 0.0000000 0.0000000 -0.6025069 0.0000000 0.0000000 0.0000000 -0.6025069 5 F -0.6025069 0.0000000 0.0000000 0.0000000 -0.6025069 0.0000000 0.0000000 0.0000000 -1.3283803 6 F -0.6025069 0.0000000 0.0000000 0.0000000 -0.6025069 0.0000000 0.0000000 0.0000000 -1.3283803 7 Cs 1.3335745 0.0000000 0.0000000 0.0000000 1.3335745 0.0000000 0.0000000 0.0000000 1.3335745 8 Cs 1.3335745 0.0000000 0.0000000 0.0000000 1.3335745 0.0000000 0.0000000 0.0000000 1.3335745 9 Pt 2.3996391 0.0000000 0.0000000 0.0000000 2.3996391 0.0000000 0.0000000 0.0000000 2.3996391 ---------------------------------------------------------------------------- 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: -0.00000113 (xzy) -0.00000113 (xzy) -0.00000113 (xyz) 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 2026-01-07 23:16:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:16:07]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.484293090000000 4.484293090000000 b 4.484293090000000 0.000000000000000 4.484293090000000 c 4.484293090000000 4.484293090000000 0.000000000000000 Atomic positions (fractional): 1 F 0.21775328352141 0.78224671647859 0.78224671647859 18.998 2 F 0.78224671647859 0.21775328352141 0.78224671647859 18.998 3 F 0.21775328352141 0.78224671647859 0.21775328352141 18.998 4 F 0.78224671647859 0.21775328352141 0.21775328352141 18.998 5 F 0.21775328352141 0.21775328352141 0.78224671647859 18.998 6 F 0.78224671647859 0.78224671647859 0.21775328352141 18.998 7 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 8 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 9 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.968586180000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.968586180000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.968586180000001 Atomic positions (fractional): 1 F 0.78224671647859 0.00000000000000 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.28224671647859 0.00000000000000 18.998 > 2 3 F 0.50000000000000 0.71775328352141 0.00000000000000 18.998 > 3 4 F 0.21775328352141 0.00000000000000 0.00000000000000 18.998 > 4 5 F 0.50000000000000 0.00000000000000 0.71775328352141 18.998 > 5 6 F 0.00000000000000 0.00000000000000 0.78224671647859 18.998 > 6 7 F 0.78224671647859 0.50000000000000 0.50000000000000 18.998 > 1 8 F 0.50000000000000 0.78224671647859 0.50000000000000 18.998 > 2 9 F 0.50000000000000 0.21775328352141 0.50000000000000 18.998 > 3 10 F 0.21775328352141 0.50000000000000 0.50000000000000 18.998 > 4 11 F 0.50000000000000 0.50000000000000 0.21775328352141 18.998 > 5 12 F 0.00000000000000 0.50000000000000 0.28224671647859 18.998 > 6 13 F 0.28224671647859 0.00000000000000 0.50000000000000 18.998 > 1 14 F 0.00000000000000 0.28224671647859 0.50000000000000 18.998 > 2 15 F 0.00000000000000 0.71775328352141 0.50000000000000 18.998 > 3 16 F 0.71775328352141 0.00000000000000 0.50000000000000 18.998 > 4 17 F 0.00000000000000 0.00000000000000 0.21775328352141 18.998 > 5 18 F 0.50000000000000 0.00000000000000 0.28224671647859 18.998 > 6 19 F 0.28224671647859 0.50000000000000 0.00000000000000 18.998 > 1 20 F 0.00000000000000 0.78224671647859 0.00000000000000 18.998 > 2 21 F 0.00000000000000 0.21775328352141 0.00000000000000 18.998 > 3 22 F 0.71775328352141 0.50000000000000 0.00000000000000 18.998 > 4 23 F 0.00000000000000 0.50000000000000 0.71775328352141 18.998 > 5 24 F 0.50000000000000 0.50000000000000 0.78224671647859 18.998 > 6 25 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 25 26 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 26 27 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 25 28 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 26 29 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 25 30 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 26 31 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 25 32 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 26 33 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 33 34 Pt 0.00000000000000 0.50000000000000 0.50000000000000 195.084 > 33 35 Pt 0.50000000000000 0.00000000000000 0.50000000000000 195.084 > 33 36 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.3431226 0.0000000 0.0000000 0.0000000 2.3431226 0.0000000 0.0000000 0.0000000 2.3431226 -------------------------- Born effective charges -------------------------- 1 F -1.3283803 0.0000000 0.0000000 0.0000000 -0.6025069 0.0000000 0.0000000 0.0000000 -0.6025069 2 F -0.6025069 0.0000000 0.0000000 0.0000000 -1.3283803 0.0000000 0.0000000 0.0000000 -0.6025069 3 F -0.6025069 0.0000000 0.0000000 0.0000000 -1.3283803 0.0000000 0.0000000 0.0000000 -0.6025069 4 F -1.3283803 0.0000000 0.0000000 0.0000000 -0.6025069 0.0000000 0.0000000 0.0000000 -0.6025069 5 F -0.6025069 0.0000000 0.0000000 0.0000000 -0.6025069 0.0000000 0.0000000 0.0000000 -1.3283803 6 F -0.6025069 0.0000000 0.0000000 0.0000000 -0.6025069 0.0000000 0.0000000 0.0000000 -1.3283803 7 Cs 1.3335745 0.0000000 0.0000000 0.0000000 1.3335745 0.0000000 0.0000000 0.0000000 1.3335745 8 Cs 1.3335745 0.0000000 0.0000000 0.0000000 1.3335745 0.0000000 0.0000000 0.0000000 1.3335745 9 Pt 2.3996391 0.0000000 0.0000000 0.0000000 2.3996391 0.0000000 0.0000000 0.0000000 2.3996391 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000113 (xzy) -0.00000113 (xzy) -0.00000113 (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 ... [ 10 10 10 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.74, Number of G-points: 307, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/47) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 Number of triplets: 47 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.744 ( 0.000 0.000 0.000) 0.000 1.744 ( 0.000 0.000 0.000) 0.000 1.744 ( 0.000 0.000 0.000) 0.000 1.960 ( 0.000 0.000 0.000) 0.000 1.960 ( 0.000 0.000 0.000) 0.000 1.960 ( 0.000 0.000 0.000) 0.000 2.178 ( 0.000 0.000 0.000) 0.000 2.178 ( 0.000 0.000 0.000) 0.000 2.178 ( 0.000 0.000 0.000) 0.000 5.459 ( 0.000 0.000 0.000) 0.000 5.459 ( 0.000 0.000 0.000) 0.000 5.459 ( 0.000 0.000 0.000) 0.000 6.878 ( 0.000 0.000 0.000) 0.000 6.878 ( 0.000 0.000 0.000) 0.000 6.878 ( 0.000 0.000 0.000) 0.000 7.676 ( 0.000 0.000 0.000) 0.000 7.676 ( 0.000 0.000 0.000) 0.000 7.676 ( 0.000 0.000 0.000) 0.000 16.792 ( 0.000 0.000 0.000) 0.000 16.792 ( 0.000 0.000 0.000) 0.000 17.106 ( 0.000 0.000 0.000) 0.000 17.106 ( 0.000 0.000 0.000) 0.000 17.106 ( 0.000 0.000 0.000) 0.000 17.210 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/47) ======================= q-point: ( 0.10 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.292 ( -8.529 8.529 8.529) 14.773 0.292 ( -8.529 8.529 8.529) 14.773 0.345 ( -10.351 10.351 10.351) 17.929 1.731 ( 0.760 -0.760 -0.760) 1.317 1.731 ( 0.760 -0.760 -0.760) 1.317 1.754 ( -0.600 0.600 0.600) 1.040 1.969 ( -0.571 0.571 0.571) 0.988 1.969 ( -0.571 0.571 0.571) 0.988 2.194 ( -0.908 0.908 0.908) 1.572 2.206 ( -1.558 1.558 1.558) 2.698 2.206 ( -1.558 1.558 1.558) 2.698 2.772 ( 2.637 -2.637 -2.637) 4.568 5.465 ( -0.332 0.332 0.332) 0.575 5.465 ( -0.332 0.332 0.332) 0.575 5.498 ( -2.249 2.249 2.249) 3.895 6.876 ( 0.130 -0.130 -0.130) 0.225 6.886 ( -0.437 0.437 0.437) 0.756 6.886 ( -0.437 0.437 0.437) 0.756 7.676 ( -0.002 0.002 0.002) 0.004 7.676 ( -0.002 0.002 0.002) 0.004 7.944 ( 0.202 -0.202 -0.202) 0.350 16.776 ( 0.893 -0.893 -0.893) 1.548 16.776 ( 0.893 -0.893 -0.893) 1.548 17.118 ( -0.641 0.641 0.641) 1.111 17.118 ( -0.641 0.641 0.641) 1.111 17.208 ( 0.118 -0.118 -0.118) 0.204 17.806 ( 0.942 -0.942 -0.942) 1.631 ======================= Grid point 2 (3/47) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.564 ( -7.603 7.603 7.603) 13.170 0.564 ( -7.603 7.603 7.603) 13.170 0.693 ( -10.451 10.451 10.451) 18.102 1.694 ( 1.420 -1.420 -1.420) 2.459 1.694 ( 1.420 -1.420 -1.420) 2.459 1.781 ( -0.972 0.972 0.972) 1.683 2.000 ( -1.207 1.207 1.207) 2.090 2.000 ( -1.207 1.207 1.207) 2.090 2.235 ( -1.447 1.447 1.447) 2.506 2.272 ( -2.215 2.215 2.215) 3.836 2.272 ( -2.215 2.215 2.215) 3.836 2.644 ( 4.970 -4.970 -4.970) 8.608 5.480 ( -0.534 0.534 0.534) 0.925 5.480 ( -0.534 0.534 0.534) 0.925 5.599 ( -3.584 3.584 3.584) 6.208 6.870 ( 0.212 -0.212 -0.212) 0.367 6.905 ( -0.657 0.657 0.657) 1.138 6.905 ( -0.657 0.657 0.657) 1.138 7.677 ( -0.044 0.044 0.044) 0.077 7.677 ( -0.044 0.044 0.044) 0.077 7.935 ( 0.341 -0.341 -0.341) 0.590 16.741 ( 1.101 -1.101 -1.101) 1.908 16.741 ( 1.101 -1.101 -1.101) 1.908 17.142 ( -0.698 0.698 0.698) 1.208 17.142 ( -0.698 0.698 0.698) 1.208 17.203 ( 0.197 -0.197 -0.197) 0.341 17.763 ( 1.532 -1.532 -1.532) 2.654 ======================= Grid point 3 (4/47) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.794 ( -6.047 6.047 6.047) 10.474 0.794 ( -6.047 6.047 6.047) 10.474 1.040 ( -10.206 10.206 10.206) 17.677 1.640 ( 1.739 -1.739 -1.739) 3.012 1.640 ( 1.739 -1.739 -1.739) 3.012 1.816 ( -1.073 1.073 1.073) 1.859 2.044 ( -1.346 1.346 1.346) 2.331 2.044 ( -1.346 1.346 1.346) 2.331 2.284 ( -1.422 1.422 1.422) 2.463 2.344 ( -1.997 1.997 1.997) 3.458 2.344 ( -1.997 1.997 1.997) 3.458 2.446 ( 6.769 -6.769 -6.769) 11.724 5.498 ( -0.530 0.530 0.530) 0.918 5.498 ( -0.530 0.530 0.530) 0.918 5.723 ( -3.536 3.536 3.536) 6.125 6.862 ( 0.214 -0.214 -0.214) 0.371 6.926 ( -0.592 0.592 0.592) 1.026 6.926 ( -0.592 0.592 0.592) 1.026 7.679 ( -0.099 0.099 0.099) 0.171 7.679 ( -0.099 0.099 0.099) 0.171 7.923 ( 0.363 -0.363 -0.363) 0.629 16.708 ( 0.823 -0.823 -0.823) 1.425 16.708 ( 0.823 -0.823 -0.823) 1.425 17.161 ( -0.424 0.424 0.424) 0.734 17.161 ( -0.424 0.424 0.424) 0.734 17.196 ( 0.204 -0.204 -0.204) 0.353 17.710 ( 1.544 -1.544 -1.544) 2.674 ======================= Grid point 4 (5/47) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.959 ( -3.627 3.627 3.627) 6.282 0.959 ( -3.627 3.627 3.627) 6.282 1.359 ( -8.365 8.365 8.365) 14.489 1.585 ( 1.409 -1.409 -1.409) 2.440 1.585 ( 1.409 -1.409 -1.409) 2.440 1.855 ( -1.452 1.452 1.452) 2.515 2.083 ( -0.864 0.864 0.864) 1.497 2.083 ( -0.864 0.864 0.864) 1.497 2.203 ( 7.474 -7.474 -7.474) 12.945 2.324 ( -0.867 0.867 0.867) 1.502 2.398 ( -1.159 1.159 1.159) 2.008 2.398 ( -1.159 1.159 1.159) 2.008 5.513 ( -0.325 0.325 0.325) 0.564 5.513 ( -0.325 0.325 0.325) 0.564 5.821 ( -2.170 2.170 2.170) 3.759 6.856 ( 0.134 -0.134 -0.134) 0.232 6.942 ( -0.332 0.332 0.332) 0.575 6.942 ( -0.332 0.332 0.332) 0.575 7.683 ( -0.090 0.090 0.090) 0.156 7.683 ( -0.090 0.090 0.090) 0.156 7.912 ( 0.238 -0.238 -0.238) 0.412 16.687 ( 0.403 -0.403 -0.403) 0.698 16.687 ( 0.403 -0.403 -0.403) 0.698 17.171 ( -0.159 0.159 0.159) 0.275 17.171 ( -0.159 0.159 0.159) 0.275 17.190 ( 0.129 -0.129 -0.129) 0.223 17.666 ( 0.961 -0.961 -0.961) 1.664 ======================= Grid point 5 (6/47) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.022 ( -0.000 0.000 0.000) 0.000 1.022 ( -0.000 0.000 0.000) 0.000 1.525 ( -0.000 0.000 0.000) 0.000 1.558 ( -0.000 0.000 0.000) 0.000 1.558 ( -0.000 0.000 0.000) 0.000 1.919 ( -0.000 0.000 0.000) 0.000 2.012 ( 0.000 -0.000 -0.000) 0.000 2.098 ( -0.000 0.000 0.000) 0.000 2.098 ( -0.000 0.000 0.000) 0.000 2.339 ( -0.000 0.000 0.000) 0.000 2.418 ( -0.000 0.000 0.000) 0.000 2.418 ( -0.000 0.000 0.000) 0.000 5.519 ( -0.000 0.000 0.000) 0.000 5.519 ( -0.000 0.000 0.000) 0.000 5.859 ( -0.000 0.000 0.000) 0.000 6.854 ( -0.000 0.000 0.000) 0.000 6.948 ( -0.000 0.000 0.000) 0.000 6.948 ( -0.000 0.000 0.000) 0.000 7.684 ( -0.000 0.000 0.000) 0.000 7.684 ( -0.000 0.000 0.000) 0.000 7.908 ( -0.000 0.000 0.000) 0.000 16.680 ( -0.000 0.000 0.000) 0.000 16.680 ( -0.000 0.000 0.000) 0.000 17.173 ( -0.000 0.000 0.000) 0.000 17.173 ( -0.000 0.000 0.000) 0.000 17.188 ( -0.000 0.000 0.000) 0.000 17.650 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 12 (7/47) ======================= q-point: ( 0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.237 ( 0.000 -0.000 10.770) 10.770 0.237 ( 0.000 -0.000 10.770) 10.770 0.523 ( 0.000 -0.000 22.839) 22.839 1.712 ( -0.000 0.000 -2.800) 2.800 1.733 ( -0.000 0.000 -1.175) 1.175 1.733 ( -0.000 0.000 -1.175) 1.175 1.959 ( 0.000 -0.000 0.136) 0.136 1.959 ( 0.000 -0.000 0.136) 0.136 2.191 ( 0.000 -0.000 1.089) 1.089 2.219 ( 0.000 -0.000 3.396) 3.396 2.219 ( 0.000 -0.000 3.396) 3.396 2.795 ( -0.000 0.000 -1.991) 1.991 5.453 ( -0.000 0.000 -0.568) 0.568 5.453 ( -0.000 0.000 -0.568) 0.568 5.518 ( 0.000 -0.000 5.031) 5.031 6.882 ( 0.000 -0.000 0.349) 0.349 6.882 ( 0.000 -0.000 0.349) 0.349 6.888 ( 0.000 -0.000 0.867) 0.867 7.677 ( 0.000 -0.000 0.124) 0.124 7.677 ( 0.000 -0.000 0.124) 0.124 7.956 ( 0.000 -0.000 0.663) 0.663 16.788 ( -0.000 0.000 -0.322) 0.322 16.792 ( -0.000 0.000 -0.018) 0.018 17.105 ( -0.000 0.000 -0.101) 0.101 17.105 ( -0.000 0.000 -0.101) 0.101 17.208 ( -0.000 0.000 -0.201) 0.201 17.797 ( -0.000 0.000 -2.275) 2.275 ======================= Grid point 13 (8/47) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.441 ( -6.564 6.564 8.511) 12.595 0.468 ( -8.398 8.398 8.623) 14.677 0.785 ( -1.391 1.391 20.804) 20.897 1.670 ( 0.274 -0.274 -4.065) 4.083 1.706 ( 0.734 -0.734 -2.043) 2.292 1.750 ( -2.396 2.396 -1.360) 3.651 1.975 ( -0.967 0.967 0.622) 1.503 1.977 ( -1.179 1.179 0.090) 1.669 2.220 ( -1.216 1.216 1.491) 2.275 2.270 ( -0.740 0.740 4.021) 4.155 2.275 ( -1.048 1.048 4.054) 4.317 2.712 ( 4.456 -4.456 -3.021) 6.989 5.453 ( -0.702 0.702 -0.817) 1.286 5.479 ( -2.164 2.164 -0.480) 3.098 5.585 ( -0.623 0.623 6.147) 6.210 6.879 ( 0.468 -0.468 0.423) 0.785 6.893 ( -0.515 0.515 0.483) 0.874 6.907 ( -0.482 0.482 1.179) 1.362 7.679 ( 0.026 -0.026 0.213) 0.216 7.680 ( -0.009 0.009 0.364) 0.365 7.952 ( 0.902 -0.902 0.732) 1.470 16.755 ( 1.929 -1.929 -0.205) 2.736 16.777 ( 1.234 -1.234 0.069) 1.746 17.115 ( -0.899 0.899 -0.219) 1.290 17.130 ( -1.631 1.631 -0.037) 2.307 17.204 ( 0.094 -0.094 -0.192) 0.234 17.758 ( 0.602 -0.602 -3.326) 3.434 ======================= Grid point 14 (9/47) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.680 ( -6.906 6.906 6.618) 11.798 0.750 ( -7.944 7.944 7.820) 13.689 1.046 ( -3.123 3.123 17.154) 17.713 1.612 ( 0.348 -0.348 -4.936) 4.960 1.658 ( 1.167 -1.167 -2.512) 3.006 1.798 ( -2.468 2.468 -0.093) 3.492 2.004 ( -1.675 1.675 -1.247) 2.678 2.011 ( -1.559 1.559 0.534) 2.268 2.272 ( -1.590 1.590 1.896) 2.942 2.334 ( -1.025 1.025 3.478) 3.768 2.344 ( -1.149 1.149 3.493) 3.853 2.544 ( 6.867 -6.867 -3.811) 10.432 5.465 ( -1.208 1.208 -0.918) 1.939 5.519 ( -1.013 1.013 0.905) 1.695 5.681 ( -2.361 2.361 4.409) 5.530 6.873 ( 0.535 -0.535 0.470) 0.891 6.913 ( -0.716 0.716 0.542) 1.148 6.931 ( -0.377 0.377 1.162) 1.278 7.681 ( 0.018 -0.018 0.269) 0.270 7.687 ( 0.017 -0.017 0.950) 0.950 7.936 ( 0.999 -0.999 0.339) 1.453 16.715 ( 1.450 -1.450 0.044) 2.052 16.746 ( 1.608 -1.608 0.240) 2.286 17.135 ( -1.080 1.080 -0.381) 1.574 17.161 ( -0.910 0.910 0.142) 1.294 17.201 ( 0.123 -0.123 0.132) 0.218 17.701 ( 0.666 -0.666 -4.033) 4.142 ======================= Grid point 15 (10/47) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.884 ( -5.299 5.299 5.212) 9.128 0.970 ( -3.732 3.732 7.274) 8.987 1.304 ( -5.317 5.317 11.147) 13.446 1.556 ( -0.380 0.380 -3.848) 3.886 1.601 ( 1.270 -1.270 -2.639) 3.192 1.852 ( -1.530 1.530 1.740) 2.777 2.015 ( -1.976 1.976 -4.654) 5.428 2.050 ( -1.643 1.643 -0.095) 2.325 2.317 ( 7.122 -7.122 -3.792) 10.762 2.325 ( -0.936 0.936 2.166) 2.538 2.388 ( -0.905 0.905 2.157) 2.509 2.413 ( 0.370 -0.370 2.933) 2.979 5.484 ( -1.332 1.332 -0.834) 2.060 5.542 ( 0.274 -0.274 1.787) 1.829 5.774 ( -2.749 2.749 1.440) 4.146 6.867 ( 0.515 -0.515 0.593) 0.939 6.934 ( -0.576 0.576 0.558) 0.987 6.947 ( -0.090 0.090 0.764) 0.775 7.684 ( 0.006 -0.006 0.225) 0.225 7.699 ( 0.299 -0.299 1.738) 1.789 7.917 ( 0.669 -0.669 -0.223) 0.973 16.694 ( 0.806 -0.806 0.689) 1.332 16.714 ( 1.386 -1.386 0.268) 1.979 17.152 ( -0.877 0.877 -0.365) 1.293 17.172 ( -0.171 0.171 -0.115) 0.268 17.203 ( 0.276 -0.276 0.863) 0.948 17.646 ( -0.014 0.014 -4.190) 4.190 ======================= Grid point 16 (11/47) ======================= q-point: ( 0.50 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.019 ( -2.018 2.018 3.681) 4.658 1.060 ( 1.316 -1.316 3.517) 3.979 1.451 ( -2.886 2.886 -2.187) 4.630 1.551 ( 0.421 -0.421 -2.316) 2.392 1.597 ( -1.441 1.441 4.774) 5.190 1.901 ( -0.658 0.658 0.997) 1.364 1.982 ( -1.689 1.689 -5.569) 6.059 2.077 ( -1.154 1.154 -0.758) 1.799 2.142 ( 4.653 -4.653 -0.498) 6.600 2.355 ( 0.322 -0.322 1.807) 1.864 2.419 ( -0.327 0.327 0.843) 0.962 2.435 ( 0.550 -0.550 1.637) 1.812 5.503 ( -1.034 1.034 -0.592) 1.578 5.547 ( 1.089 -1.089 1.866) 2.420 5.824 ( -1.679 1.679 -1.660) 2.897 6.863 ( 0.431 -0.431 0.730) 0.951 6.949 ( -0.197 0.197 0.547) 0.614 6.951 ( 0.199 -0.199 0.161) 0.324 7.685 ( 0.042 -0.042 0.084) 0.103 7.709 ( 0.849 -0.849 2.249) 2.549 7.904 ( 0.038 -0.038 -0.571) 0.573 16.691 ( 0.878 -0.878 0.086) 1.245 16.693 ( 0.390 -0.390 1.512) 1.610 17.166 ( -0.586 0.586 -0.126) 0.838 17.171 ( 0.049 -0.049 -0.161) 0.175 17.203 ( 0.622 -0.622 0.971) 1.310 17.615 ( -1.201 1.201 -3.554) 3.939 ======================= Grid point 17 (12/47) ======================= q-point: (-0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.994 ( 4.679 -4.679 -2.534) 7.086 1.041 ( 2.767 -2.767 1.514) 4.196 1.439 ( 3.419 -3.419 -3.927) 6.229 1.544 ( -1.633 1.633 -1.141) 2.576 1.577 ( 1.473 -1.473 -1.288) 2.449 1.880 ( 0.744 -0.744 -0.516) 1.172 2.032 ( -1.228 1.228 -2.191) 2.796 2.083 ( -0.204 0.204 -1.093) 1.130 2.150 ( -4.965 4.965 5.469) 8.900 2.349 ( 1.402 -1.402 0.727) 2.112 2.419 ( 0.807 -0.807 0.103) 1.145 2.421 ( 1.550 -1.550 0.211) 2.202 5.515 ( -0.426 0.426 -0.278) 0.664 5.537 ( 1.529 -1.529 1.643) 2.716 5.809 ( 0.118 -0.118 -4.149) 4.152 6.864 ( 0.298 -0.298 0.805) 0.909 6.942 ( 0.398 -0.398 -0.454) 0.723 6.954 ( 0.298 -0.298 0.457) 0.622 7.684 ( 0.106 -0.106 -0.057) 0.160 7.709 ( 1.247 -1.247 1.974) 2.647 7.904 ( -0.506 0.506 -0.324) 0.785 16.678 ( 0.185 -0.185 -0.150) 0.301 16.708 ( 0.176 -0.176 2.304) 2.317 17.166 ( 0.273 -0.273 -0.253) 0.462 17.175 ( -0.230 0.230 0.159) 0.363 17.198 ( 0.465 -0.465 0.393) 0.766 17.622 ( -2.293 2.293 -2.186) 3.911 ======================= Grid point 18 (13/47) ======================= q-point: (-0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.815 ( 6.357 -6.357 -6.661) 11.189 0.939 ( 6.647 -6.647 -0.261) 9.404 1.203 ( 10.717 -10.717 -4.747) 15.883 1.590 ( -2.730 2.730 -0.077) 3.862 1.599 ( -2.696 2.696 -0.706) 3.878 1.854 ( 2.108 -2.108 1.072) 3.167 2.005 ( -0.556 0.556 -4.154) 4.228 2.063 ( 0.822 -0.822 -0.981) 1.521 2.313 ( 1.979 -1.979 -0.290) 2.814 2.365 ( -3.171 3.171 3.403) 5.630 2.379 ( -1.631 1.631 1.957) 3.025 2.385 ( 2.099 -2.099 -0.260) 2.980 5.515 ( 0.268 -0.268 -0.014) 0.379 5.518 ( 1.670 -1.670 1.539) 2.818 5.732 ( 1.817 -1.817 -5.346) 5.931 6.868 ( 0.155 -0.155 0.790) 0.819 6.925 ( 0.500 -0.500 -0.894) 1.140 6.946 ( 0.776 -0.776 0.266) 1.129 7.680 ( 0.125 -0.125 -0.103) 0.205 7.700 ( 1.122 -1.122 1.196) 1.987 7.917 ( -0.614 0.614 0.209) 0.894 16.681 ( -0.640 0.640 -0.239) 0.936 16.735 ( 0.018 -0.018 2.840) 2.840 17.150 ( 0.490 -0.490 -1.045) 1.254 17.178 ( 0.261 -0.261 0.277) 0.461 17.196 ( -0.034 0.034 0.102) 0.113 17.664 ( -2.813 2.813 -0.772) 4.053 ======================= Grid point 19 (14/47) ======================= q-point: (-0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.576 ( 7.525 -7.525 -7.569) 13.060 0.754 ( 9.158 -9.158 -0.830) 12.978 0.902 ( 12.245 -12.245 -2.609) 17.512 1.652 ( -2.542 2.542 0.204) 3.601 1.653 ( -2.638 2.638 -0.657) 3.787 1.813 ( 2.152 -2.152 0.419) 3.073 1.975 ( -0.170 0.170 -2.583) 2.595 2.029 ( 1.426 -1.426 -0.495) 2.076 2.261 ( 2.038 -2.038 -0.591) 2.943 2.305 ( 2.693 -2.693 -0.930) 3.921 2.324 ( 2.956 -2.956 -0.362) 4.196 2.578 ( -6.126 6.126 3.770) 9.448 5.499 ( 1.554 -1.554 1.599) 2.718 5.504 ( 0.788 -0.788 0.094) 1.118 5.621 ( 2.727 -2.727 -4.634) 6.028 6.874 ( 0.057 -0.057 0.680) 0.685 6.903 ( 0.488 -0.488 -0.945) 1.170 6.927 ( 1.063 -1.063 0.064) 1.505 7.677 ( 0.073 -0.073 -0.061) 0.120 7.689 ( 0.691 -0.691 0.491) 1.094 7.933 ( -0.447 0.447 0.416) 0.757 16.702 ( -1.419 1.419 -0.143) 2.012 16.768 ( -0.142 0.142 2.527) 2.535 17.124 ( 0.372 -0.372 -1.599) 1.684 17.168 ( 0.837 -0.837 0.179) 1.197 17.200 ( -0.210 0.210 0.080) 0.308 17.723 ( -2.672 2.672 0.020) 3.779 ======================= Grid point 20 (15/47) ======================= q-point: (-0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.344 ( 8.151 -8.151 0.000) 11.528 0.523 ( 10.861 -10.861 0.000) 15.360 0.604 ( 13.105 -13.105 0.000) 18.533 1.701 ( -1.967 1.967 0.000) 2.782 1.702 ( -1.824 1.824 0.000) 2.579 1.774 ( 1.431 -1.431 0.000) 2.024 1.960 ( 0.110 -0.110 0.000) 0.155 1.994 ( 1.362 -1.362 0.000) 1.926 2.216 ( 1.606 -1.606 0.000) 2.271 2.241 ( 2.402 -2.402 0.000) 3.397 2.254 ( 2.914 -2.914 0.000) 4.120 2.718 ( -4.357 4.357 0.000) 6.161 5.482 ( 1.073 -1.073 0.000) 1.517 5.485 ( 0.928 -0.928 0.000) 1.312 5.528 ( 2.660 -2.660 0.000) 3.762 6.878 ( 0.014 -0.014 0.000) 0.019 6.886 ( 0.361 -0.361 0.000) 0.510 6.903 ( 0.998 -0.998 0.000) 1.412 7.675 ( 0.002 -0.002 0.000) 0.003 7.680 ( 0.287 -0.287 0.000) 0.405 7.944 ( -0.232 0.232 0.000) 0.328 16.738 ( -1.804 1.804 0.000) 2.552 16.789 ( -0.175 0.175 0.000) 0.248 17.107 ( 0.137 -0.137 0.000) 0.194 17.146 ( 1.233 -1.233 0.000) 1.744 17.205 ( -0.201 0.201 0.000) 0.284 17.777 ( -1.977 1.977 0.000) 2.797 ======================= Grid point 23 (16/47) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.482 ( 0.000 -0.000 11.174) 11.174 0.482 ( 0.000 -0.000 11.174) 11.174 1.007 ( 0.000 -0.000 20.321) 20.321 1.623 ( -0.000 0.000 -5.036) 5.036 1.682 ( -0.000 0.000 -3.530) 3.530 1.682 ( -0.000 0.000 -3.530) 3.530 1.975 ( 0.000 -0.000 1.334) 1.334 1.975 ( 0.000 -0.000 1.334) 1.334 2.223 ( 0.000 -0.000 1.735) 1.735 2.314 ( 0.000 -0.000 4.783) 4.783 2.314 ( 0.000 -0.000 4.783) 4.783 2.727 ( -0.000 0.000 -4.110) 4.110 5.434 ( -0.000 0.000 -1.149) 1.149 5.434 ( -0.000 0.000 -1.149) 1.149 5.668 ( 0.000 -0.000 8.010) 8.010 6.893 ( 0.000 -0.000 0.644) 0.644 6.893 ( 0.000 -0.000 0.644) 0.644 6.914 ( 0.000 -0.000 1.395) 1.395 7.682 ( 0.000 -0.000 0.328) 0.328 7.682 ( 0.000 -0.000 0.328) 0.328 7.975 ( 0.000 -0.000 0.990) 0.990 16.785 ( 0.000 -0.000 0.301) 0.301 16.792 ( -0.000 0.000 -0.028) 0.028 17.102 ( -0.000 0.000 -0.155) 0.155 17.102 ( -0.000 0.000 -0.155) 0.155 17.203 ( -0.000 0.000 -0.220) 0.220 17.721 ( -0.000 0.000 -4.501) 4.501 ======================= Grid point 24 (17/47) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.652 ( -3.764 3.764 10.145) 11.457 0.681 ( -6.076 6.076 10.237) 13.366 1.219 ( 0.195 -0.195 17.722) 17.725 1.559 ( 0.298 -0.298 -5.688) 5.703 1.633 ( 0.189 -0.189 -4.480) 4.488 1.686 ( -4.081 4.081 -4.228) 7.154 1.990 ( 0.172 -0.172 1.105) 1.131 1.998 ( -0.503 0.503 1.346) 1.522 2.259 ( -1.293 1.293 1.885) 2.626 2.369 ( -0.114 0.114 4.457) 4.460 2.372 ( -0.389 0.389 4.365) 4.399 2.628 ( 4.118 -4.118 -4.610) 7.427 5.429 ( -0.815 0.815 -1.296) 1.735 5.454 ( -2.798 2.798 -1.514) 4.237 5.748 ( 0.905 -0.905 7.822) 7.926 6.893 ( 0.560 -0.560 0.808) 1.132 6.906 ( -0.471 0.471 0.714) 0.976 6.936 ( -0.376 0.376 1.292) 1.397 7.686 ( 0.057 -0.057 0.398) 0.406 7.692 ( -0.391 0.391 0.674) 0.871 7.971 ( 1.206 -1.206 0.917) 1.936 16.765 ( 2.014 -2.014 1.175) 3.081 16.779 ( 1.069 -1.069 0.059) 1.513 17.110 ( -0.756 0.756 -0.234) 1.095 17.127 ( -1.844 1.844 -0.146) 2.611 17.201 ( -0.060 0.060 -0.093) 0.126 17.659 ( 0.450 -0.450 -5.422) 5.459 ======================= Grid point 25 (18/47) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.851 ( -4.361 4.361 8.513) 10.512 0.939 ( -6.558 6.558 9.077) 12.978 1.382 ( 0.522 -0.522 10.524) 10.550 1.499 ( -0.879 0.879 -3.230) 3.461 1.576 ( 0.220 -0.220 -4.903) 4.913 1.754 ( -5.602 5.602 -3.705) 8.745 1.982 ( 1.249 -1.249 -0.196) 1.778 2.023 ( -0.787 0.787 0.588) 1.258 2.317 ( -1.796 1.796 2.020) 3.245 2.401 ( 2.523 -2.523 0.166) 3.572 2.412 ( 0.178 -0.178 3.294) 3.304 2.479 ( 3.643 -3.643 -1.072) 5.262 5.441 ( -1.436 1.436 -1.212) 2.365 5.509 ( -3.246 3.246 -1.429) 4.808 5.798 ( 1.411 -1.411 5.515) 5.865 6.889 ( 0.650 -0.650 0.968) 1.335 6.927 ( -0.645 0.645 0.717) 1.160 6.954 ( -0.124 0.124 0.865) 0.883 7.688 ( 0.106 -0.106 0.348) 0.379 7.716 ( -0.650 0.650 1.493) 1.754 7.945 ( 1.698 -1.698 0.433) 2.440 16.738 ( 1.775 -1.775 1.958) 3.183 16.750 ( 1.488 -1.488 0.160) 2.110 17.127 ( -0.999 0.999 -0.289) 1.443 17.161 ( -0.951 0.951 0.166) 1.354 17.208 ( -0.504 0.504 0.462) 0.850 17.586 ( 0.143 -0.143 -6.103) 6.106 ======================= Grid point 26 (19/47) ======================= q-point: ( 0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.021 ( -2.912 2.912 6.877) 8.016 1.131 ( -1.118 1.118 6.989) 7.165 1.379 ( -0.396 0.396 -3.335) 3.382 1.518 ( -0.017 0.017 -4.824) 4.824 1.597 ( -3.428 3.428 5.846) 7.595 1.837 ( -5.168 5.168 -4.550) 8.609 1.930 ( 2.341 -2.341 0.085) 3.312 2.045 ( -0.961 0.961 -0.268) 1.385 2.251 ( 6.052 -6.052 -2.571) 8.937 2.374 ( -1.036 1.036 2.037) 2.509 2.432 ( 0.531 -0.531 1.620) 1.785 2.471 ( 0.665 -0.665 2.086) 2.288 5.464 ( -1.640 1.640 -0.922) 2.496 5.558 ( -1.995 1.995 -0.328) 2.841 5.805 ( 1.431 -1.431 1.545) 2.546 6.886 ( 0.638 -0.638 1.077) 1.405 6.948 ( -0.496 0.496 0.657) 0.960 6.959 ( 0.256 -0.256 0.266) 0.449 7.689 ( 0.139 -0.139 0.188) 0.272 7.750 ( -0.233 0.233 2.587) 2.608 7.909 ( 1.346 -1.346 -0.529) 1.976 16.719 ( 1.424 -1.424 0.104) 2.017 16.731 ( 1.064 -1.064 2.410) 2.841 17.146 ( -0.959 0.959 -0.173) 1.367 17.173 ( -0.028 0.028 0.356) 0.358 17.227 ( 0.082 -0.082 1.290) 1.295 17.528 ( -1.361 1.361 -6.090) 6.387 ======================= Grid point 27 (20/47) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( 5.886 -5.886 0.176) 8.326 1.113 ( 0.786 -0.786 4.288) 4.429 1.411 ( -2.842 2.842 0.343) 4.034 1.485 ( -1.559 1.559 -3.358) 4.017 1.631 ( 3.786 -3.786 -3.229) 6.253 1.853 ( -2.005 2.005 -0.447) 2.870 1.984 ( -3.722 3.722 1.182) 5.394 2.059 ( -0.765 0.765 -0.709) 1.294 2.132 ( 1.810 -1.810 0.076) 2.560 2.395 ( 1.246 -1.246 1.547) 2.345 2.432 ( 0.169 -0.169 0.277) 0.366 2.464 ( 1.536 -1.536 0.935) 2.365 5.490 ( -1.357 1.357 -0.526) 1.990 5.588 ( 0.009 -0.009 1.667) 1.667 5.769 ( 1.225 -1.225 -2.670) 3.183 6.885 ( 0.571 -0.571 1.033) 1.311 6.949 ( 0.556 -0.556 -0.287) 0.837 6.962 ( -0.099 0.099 0.503) 0.522 7.686 ( 0.164 -0.164 0.026) 0.233 7.772 ( 1.418 -1.418 3.018) 3.623 7.884 ( -0.296 0.296 -1.253) 1.321 16.691 ( 1.013 -1.013 -0.036) 1.434 16.742 ( 0.450 -0.450 2.419) 2.501 17.165 ( -0.760 0.760 0.017) 1.076 17.176 ( 0.249 -0.249 0.642) 0.732 17.221 ( 1.301 -1.301 0.472) 1.899 17.522 ( -3.284 3.284 -4.148) 6.227 ======================= Grid point 28 (21/47) ======================= q-point: (-0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.931 ( 7.947 -7.947 -2.133) 11.439 1.075 ( 4.949 -4.949 1.053) 7.077 1.388 ( 8.248 -8.248 -0.796) 11.691 1.518 ( -3.193 3.193 -0.843) 4.594 1.527 ( -2.113 2.113 -1.959) 3.572 1.899 ( -0.813 0.813 1.474) 1.869 1.968 ( 1.952 -1.952 -2.565) 3.769 2.062 ( -0.098 0.098 -0.566) 0.582 2.251 ( -7.677 7.677 2.659) 11.177 2.362 ( 2.287 -2.287 0.284) 3.247 2.423 ( 1.116 -1.116 0.137) 1.585 2.425 ( 2.425 -2.425 0.082) 3.431 5.510 ( -0.685 0.685 -0.170) 0.983 5.595 ( 2.047 -2.047 3.668) 4.673 5.698 ( 0.961 -0.961 -5.213) 5.387 6.884 ( 0.417 -0.417 0.751) 0.956 6.930 ( 0.707 -0.707 -0.536) 1.135 6.963 ( 0.418 -0.418 0.253) 0.643 7.682 ( 0.169 -0.169 -0.035) 0.242 7.752 ( 2.193 -2.193 1.338) 3.378 7.896 ( -1.238 1.238 -0.309) 1.778 16.675 ( 0.294 -0.294 -0.091) 0.426 16.762 ( -0.025 0.025 1.771) 1.772 17.168 ( 1.403 -1.403 0.395) 2.024 17.179 ( -0.368 0.368 0.097) 0.529 17.196 ( 0.285 -0.285 -0.515) 0.654 17.574 ( -3.912 3.912 -1.484) 5.728 ======================= Grid point 29 (22/47) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.726 ( 8.761 -8.761 0.000) 12.389 0.938 ( 7.482 -7.482 0.000) 10.582 1.152 ( 11.238 -11.238 0.000) 15.893 1.584 ( -3.021 3.021 0.000) 4.272 1.588 ( -3.170 3.170 0.000) 4.483 1.877 ( 3.133 -3.133 0.000) 4.430 1.945 ( -1.110 1.110 0.000) 1.570 2.051 ( 0.775 -0.775 0.000) 1.096 2.309 ( 2.407 -2.407 0.000) 3.404 2.364 ( 2.888 -2.888 0.000) 4.084 2.384 ( 2.363 -2.363 0.000) 3.341 2.444 ( -7.652 7.652 0.000) 10.822 5.515 ( 0.135 -0.135 0.000) 0.191 5.565 ( 2.795 -2.795 0.000) 3.953 5.635 ( 1.389 -1.389 0.000) 1.964 6.882 ( 0.202 -0.202 0.000) 0.286 6.910 ( 0.694 -0.694 0.000) 0.982 6.949 ( 0.875 -0.875 0.000) 1.238 7.679 ( 0.138 -0.138 0.000) 0.195 7.717 ( 1.516 -1.516 0.000) 2.143 7.920 ( -0.913 0.913 0.000) 1.291 16.678 ( -0.610 0.610 0.000) 0.863 16.777 ( -0.286 0.286 0.000) 0.405 17.134 ( 1.264 -1.264 0.000) 1.787 17.181 ( 0.217 -0.217 0.000) 0.307 17.195 ( -0.201 0.201 0.000) 0.284 17.652 ( -3.544 3.544 0.000) 5.012 ======================= Grid point 34 (23/47) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.733 ( 0.000 -0.000 11.311) 11.311 0.733 ( 0.000 -0.000 11.311) 11.311 1.420 ( 0.000 -0.000 16.580) 16.580 1.499 ( -0.000 0.000 -5.761) 5.761 1.575 ( -0.000 0.000 -5.967) 5.967 1.575 ( -0.000 0.000 -5.967) 5.967 2.012 ( 0.000 -0.000 1.754) 1.754 2.012 ( 0.000 -0.000 1.754) 1.754 2.263 ( 0.000 -0.000 1.705) 1.705 2.418 ( 0.000 -0.000 4.254) 4.254 2.418 ( 0.000 -0.000 4.254) 4.254 2.613 ( -0.000 0.000 -6.015) 6.015 5.404 ( -0.000 0.000 -1.422) 1.422 5.404 ( -0.000 0.000 -1.422) 1.422 5.851 ( 0.000 -0.000 7.853) 7.853 6.909 ( 0.000 -0.000 0.746) 0.746 6.909 ( 0.000 -0.000 0.746) 0.746 6.946 ( 0.000 -0.000 1.385) 1.385 7.692 ( 0.000 -0.000 0.476) 0.476 7.692 ( 0.000 -0.000 0.476) 0.476 7.996 ( 0.000 -0.000 0.877) 0.877 16.791 ( -0.000 0.000 -0.028) 0.028 16.809 ( 0.000 -0.000 1.895) 1.895 17.099 ( -0.000 0.000 -0.143) 0.143 17.099 ( -0.000 0.000 -0.143) 0.143 17.199 ( -0.000 0.000 -0.120) 0.120 17.601 ( -0.000 0.000 -6.045) 6.045 ======================= Grid point 35 (24/47) ======================= q-point: ( 0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.884 ( -2.182 2.182 10.547) 10.989 0.916 ( -4.742 4.742 10.627) 12.566 1.431 ( 0.559 -0.559 -5.224) 5.283 1.507 ( -0.354 0.354 -6.820) 6.838 1.510 ( -0.364 0.364 0.214) 0.557 1.622 ( -2.942 2.942 6.355) 7.596 2.019 ( 1.051 -1.051 1.273) 1.957 2.028 ( 0.125 -0.125 1.264) 1.277 2.298 ( -1.466 1.466 1.545) 2.586 2.452 ( 1.165 -1.165 1.767) 2.416 2.457 ( 0.350 -0.350 3.267) 3.304 2.515 ( 2.068 -2.068 -4.458) 5.331 5.399 ( -0.918 0.918 -1.266) 1.813 5.419 ( -2.540 2.540 -1.528) 3.904 5.910 ( 1.911 -1.911 6.225) 6.786 6.912 ( 0.408 -0.408 0.814) 0.998 6.922 ( -0.454 0.454 0.671) 0.929 6.962 ( -0.077 0.077 0.984) 0.990 7.696 ( 0.122 -0.122 0.422) 0.456 7.708 ( -0.900 0.900 0.697) 1.451 7.989 ( 1.361 -1.361 0.663) 2.036 16.779 ( 0.949 -0.949 0.026) 1.342 16.808 ( 1.947 -1.947 2.554) 3.756 17.105 ( -0.658 0.658 -0.157) 0.943 17.127 ( -2.152 2.152 0.258) 3.054 17.200 ( -0.250 0.250 -0.015) 0.353 17.525 ( 0.564 -0.564 -6.285) 6.336 ======================= Grid point 36 (25/47) ======================= q-point: ( 0.50 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.049 ( -2.463 2.463 9.056) 9.703 1.147 ( -5.065 5.065 9.370) 11.794 1.357 ( 1.455 -1.455 -3.950) 4.453 1.441 ( -0.794 0.794 -7.045) 7.134 1.538 ( -4.393 4.393 -4.256) 7.531 1.741 ( -1.553 1.553 5.334) 5.768 1.990 ( 2.377 -2.377 0.591) 3.414 2.035 ( 0.014 -0.014 0.447) 0.448 2.340 ( 4.868 -4.868 -3.791) 7.860 2.355 ( -2.013 2.013 1.282) 3.122 2.472 ( 0.966 -0.966 1.895) 2.336 2.503 ( 0.218 -0.218 1.549) 1.580 5.416 ( -1.606 1.606 -0.885) 2.437 5.473 ( -3.640 3.640 -1.405) 5.336 5.903 ( 3.573 -3.573 3.522) 6.159 6.911 ( 0.517 -0.517 0.857) 1.127 6.942 ( -0.639 0.639 0.514) 1.039 6.968 ( 0.234 -0.234 0.373) 0.499 7.695 ( 0.224 -0.224 0.250) 0.404 7.747 ( -1.622 1.622 1.142) 2.563 7.953 ( 2.296 -2.296 0.216) 3.254 16.753 ( 1.435 -1.435 0.054) 2.031 16.792 ( 1.851 -1.851 2.432) 3.573 17.122 ( -0.979 0.979 -0.128) 1.391 17.174 ( -0.727 0.727 0.896) 1.364 17.223 ( -1.723 1.723 1.052) 2.655 17.441 ( 0.335 -0.335 -6.453) 6.470 ======================= Grid point 37 (26/47) ======================= q-point: (-0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.174 ( -0.416 0.416 5.968) 5.997 1.234 ( 4.698 -4.698 0.775) 6.689 1.354 ( -3.550 3.550 2.781) 5.740 1.397 ( -1.983 1.983 -5.221) 5.926 1.595 ( -3.916 3.916 -4.544) 7.164 1.813 ( -1.520 1.520 1.876) 2.854 1.950 ( 0.675 -0.675 0.684) 1.175 2.041 ( -0.365 0.365 -0.078) 0.522 2.203 ( 4.419 -4.419 -1.417) 6.409 2.407 ( -1.432 1.432 0.826) 2.187 2.456 ( 1.606 -1.606 0.558) 2.339 2.503 ( 0.975 -0.975 0.721) 1.556 5.448 ( -1.819 1.819 -0.407) 2.604 5.543 ( -3.517 3.517 -0.593) 5.009 5.835 ( 4.492 -4.492 0.806) 6.404 6.908 ( 0.562 -0.562 0.646) 1.025 6.960 ( -0.493 0.493 0.284) 0.752 6.960 ( 0.573 -0.573 -0.077) 0.813 7.692 ( 0.252 -0.252 0.072) 0.363 7.801 ( -1.720 1.720 1.554) 2.886 7.895 ( 2.643 -2.643 -0.628) 3.790 16.720 ( 1.469 -1.469 0.012) 2.078 16.781 ( 1.088 -1.088 1.514) 2.159 17.144 ( -1.032 1.032 -0.036) 1.460 17.186 ( 0.014 -0.014 0.534) 0.534 17.266 ( 1.124 -1.124 2.289) 2.787 17.395 ( -3.199 3.199 -5.068) 6.793 ======================= Grid point 39 (27/47) ======================= q-point: (-0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.096 ( 7.301 -7.301 0.000) 10.326 1.173 ( 2.968 -2.968 0.000) 4.197 1.435 ( -3.478 3.478 0.000) 4.919 1.445 ( -3.102 3.102 0.000) 4.386 1.553 ( 5.056 -5.056 0.000) 7.151 1.863 ( -2.141 2.141 0.000) 3.027 1.990 ( -1.399 1.399 0.000) 1.979 2.051 ( -0.526 0.526 0.000) 0.743 2.140 ( -1.157 1.157 0.000) 1.637 2.415 ( 2.187 -2.187 0.000) 3.093 2.433 ( -0.289 0.289 0.000) 0.409 2.475 ( 1.857 -1.857 0.000) 2.627 5.484 ( -1.476 1.476 0.000) 2.087 5.610 ( -2.498 2.498 0.000) 3.532 5.733 ( 4.581 -4.581 0.000) 6.479 6.899 ( 0.546 -0.546 0.000) 0.773 6.944 ( 0.757 -0.757 0.000) 1.071 6.968 ( -0.085 0.085 0.000) 0.120 7.687 ( 0.218 -0.218 0.000) 0.308 7.821 ( 3.017 -3.017 0.000) 4.266 7.857 ( -1.924 1.924 0.000) 2.721 16.691 ( 1.068 -1.068 0.000) 1.511 16.775 ( 0.356 -0.356 0.000) 0.503 17.165 ( -0.830 0.830 0.000) 1.174 17.190 ( -0.058 0.058 0.000) 0.082 17.223 ( 2.612 -2.612 0.000) 3.694 17.467 ( -4.641 4.641 0.000) 6.564 ======================= Grid point 46 (28/47) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.982 ( 0.000 -0.000 10.838) 10.838 0.982 ( 0.000 -0.000 10.838) 10.838 1.385 ( -0.000 0.000 -4.006) 4.006 1.418 ( -0.000 0.000 -8.039) 8.039 1.418 ( -0.000 0.000 -8.039) 8.039 1.735 ( 0.000 -0.000 11.265) 11.265 2.046 ( 0.000 -0.000 1.144) 1.144 2.046 ( 0.000 -0.000 1.144) 1.144 2.294 ( 0.000 -0.000 1.039) 1.039 2.470 ( -0.000 0.000 -6.266) 6.266 2.494 ( 0.000 -0.000 2.414) 2.414 2.494 ( 0.000 -0.000 2.414) 2.414 5.376 ( -0.000 0.000 -1.005) 1.005 5.376 ( -0.000 0.000 -1.005) 1.005 5.997 ( 0.000 -0.000 4.778) 4.778 6.924 ( 0.000 -0.000 0.513) 0.513 6.924 ( 0.000 -0.000 0.513) 0.513 6.972 ( 0.000 -0.000 0.852) 0.852 7.702 ( 0.000 -0.000 0.363) 0.363 7.702 ( 0.000 -0.000 0.363) 0.363 8.012 ( 0.000 -0.000 0.480) 0.480 16.790 ( -0.000 0.000 -0.017) 0.017 16.865 ( 0.000 -0.000 2.772) 2.772 17.096 ( -0.000 0.000 -0.083) 0.083 17.096 ( -0.000 0.000 -0.083) 0.083 17.197 ( -0.000 0.000 -0.003) 0.003 17.467 ( -0.000 0.000 -5.324) 5.324 ======================= Grid point 47 (29/47) ======================= q-point: ( 0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.114 ( -1.228 1.228 9.749) 9.902 1.148 ( -4.012 4.012 10.075) 11.563 1.334 ( -0.854 0.854 -8.449) 8.535 1.338 ( -0.147 0.147 -3.520) 3.526 1.368 ( -2.669 2.669 -7.375) 8.285 1.823 ( 1.157 -1.157 6.175) 6.388 2.040 ( 1.391 -1.391 0.515) 2.034 2.049 ( 0.498 -0.498 0.502) 0.866 2.323 ( -1.606 1.606 0.591) 2.346 2.380 ( 2.540 -2.540 -3.730) 5.178 2.508 ( 0.602 -0.602 1.174) 1.450 2.517 ( -0.136 0.136 1.029) 1.047 5.378 ( -0.978 0.978 -0.531) 1.481 5.393 ( -2.256 2.256 -0.642) 3.254 6.009 ( 2.495 -2.495 2.348) 4.238 6.926 ( 0.211 -0.211 0.347) 0.457 6.934 ( -0.452 0.452 0.278) 0.697 6.977 ( 0.186 -0.186 0.363) 0.449 7.703 ( 0.179 -0.179 0.184) 0.313 7.719 ( -1.263 1.263 0.301) 1.811 7.999 ( 1.437 -1.437 0.231) 2.046 16.780 ( 0.898 -0.898 0.004) 1.270 16.862 ( 2.150 -2.150 1.685) 3.475 17.103 ( -0.621 0.621 -0.052) 0.880 17.138 ( -3.117 3.117 0.582) 4.446 17.200 ( -0.335 0.335 0.005) 0.474 17.405 ( 1.130 -1.130 -3.567) 3.909 ======================= Grid point 48 (30/47) ======================= q-point: (-0.40 -0.60 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.215 ( -0.578 0.578 0.000) 0.817 1.299 ( -2.386 2.386 0.000) 3.374 1.308 ( -0.058 0.058 0.000) 0.081 1.318 ( -0.623 0.623 0.000) 0.881 1.409 ( -7.930 7.930 0.000) 11.215 1.826 ( 1.040 -1.040 0.000) 1.470 1.998 ( 2.459 -2.459 0.000) 3.477 2.041 ( 0.315 -0.315 0.000) 0.445 2.287 ( 3.871 -3.871 0.000) 5.474 2.370 ( -2.101 2.101 0.000) 2.972 2.493 ( 1.242 -1.242 0.000) 1.756 2.521 ( 0.287 -0.287 0.000) 0.405 5.405 ( -1.667 1.667 0.000) 2.358 5.456 ( -3.589 3.589 0.000) 5.076 5.943 ( 4.279 -4.279 0.000) 6.052 6.922 ( 0.373 -0.373 0.000) 0.528 6.948 ( -0.642 0.642 0.000) 0.907 6.972 ( 0.446 -0.446 0.000) 0.631 7.698 ( 0.280 -0.280 0.000) 0.396 7.760 ( -2.097 2.097 0.000) 2.966 7.955 ( 2.565 -2.565 0.000) 3.628 16.753 ( 1.427 -1.427 0.000) 2.017 16.824 ( 1.909 -1.909 0.000) 2.700 17.121 ( -0.983 0.983 0.000) 1.390 17.187 ( -0.298 0.298 0.000) 0.422 17.253 ( -4.488 4.488 0.000) 6.346 17.342 ( 2.329 -2.329 0.000) 3.294 ======================= Grid point 60 (31/47) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.189 ( 0.000 -0.000 0.000) 0.000 1.189 ( 0.000 -0.000 0.000) 0.000 1.242 ( -0.000 0.000 -0.000) 0.000 1.242 ( -0.000 0.000 -0.000) 0.000 1.337 ( 0.000 -0.000 0.000) 0.000 1.877 ( 0.000 -0.000 0.000) 0.000 2.059 ( 0.000 -0.000 0.000) 0.000 2.059 ( 0.000 -0.000 0.000) 0.000 2.306 ( 0.000 -0.000 0.000) 0.000 2.383 ( 0.000 -0.000 0.000) 0.000 2.521 ( 0.000 -0.000 0.000) 0.000 2.521 ( 0.000 -0.000 0.000) 0.000 5.364 ( 0.000 -0.000 0.000) 0.000 5.364 ( 0.000 -0.000 0.000) 0.000 6.051 ( 0.000 -0.000 0.000) 0.000 6.930 ( 0.000 -0.000 0.000) 0.000 6.930 ( 0.000 -0.000 0.000) 0.000 6.982 ( 0.000 -0.000 0.000) 0.000 7.706 ( 0.000 -0.000 0.000) 0.000 7.706 ( 0.000 -0.000 0.000) 0.000 8.017 ( 0.000 -0.000 0.000) 0.000 16.790 ( 0.000 -0.000 0.000) 0.000 16.903 ( -0.000 0.000 -0.000) 0.000 17.095 ( 0.000 -0.000 0.000) 0.000 17.095 ( 0.000 -0.000 0.000) 0.000 17.198 ( 0.000 -0.000 0.000) 0.000 17.399 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 132 (32/47) ======================= q-point: ( 0.30 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.555 ( 0.000 6.058 10.251) 11.907 0.676 ( 0.000 13.781 7.240) 15.567 1.019 ( 0.000 1.820 18.813) 18.901 1.613 ( -0.000 -0.854 -5.030) 5.102 1.660 ( -0.000 -2.029 -2.806) 3.463 1.769 ( 0.000 5.869 -2.055) 6.218 1.966 ( -0.000 -0.743 0.487) 0.889 2.007 ( 0.000 2.468 0.512) 2.521 2.252 ( 0.000 2.328 1.799) 2.942 2.323 ( 0.000 0.919 4.444) 4.538 2.333 ( 0.000 1.686 3.838) 4.192 2.629 ( -0.000 -7.671 -3.907) 8.609 5.466 ( 0.000 2.623 -1.690) 3.121 5.487 ( 0.000 3.818 -0.433) 3.843 5.651 ( 0.000 -1.376 7.086) 7.218 6.885 ( 0.000 -0.419 0.589) 0.723 6.897 ( 0.000 0.389 0.661) 0.767 6.928 ( 0.000 0.955 1.187) 1.523 7.680 ( 0.000 -0.170 0.357) 0.396 7.691 ( 0.000 0.766 0.644) 1.000 7.950 ( -0.000 -1.661 0.664) 1.789 16.725 ( -0.000 -3.479 0.351) 3.496 16.785 ( -0.000 -0.370 -0.060) 0.375 17.111 ( 0.000 0.765 0.235) 0.800 17.151 ( 0.000 2.521 -0.392) 2.551 17.201 ( -0.000 -0.143 -0.096) 0.172 17.706 ( -0.000 -1.411 -4.343) 4.566 ======================= Grid point 133 (33/47) ======================= q-point: ( 0.40 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.765 ( -4.022 6.574 9.081) 11.910 0.904 ( -1.568 10.675 6.724) 12.713 1.241 ( -0.915 3.251 14.972) 15.348 1.545 ( -0.461 -0.859 -5.504) 5.589 1.605 ( -0.436 -2.512 -3.030) 3.960 1.823 ( -0.783 6.509 -1.736) 6.782 1.963 ( -1.637 -1.457 -0.883) 2.362 2.038 ( -0.006 2.085 0.245) 2.099 2.306 ( -0.574 2.603 2.052) 3.363 2.380 ( 0.208 0.715 2.379) 2.493 2.384 ( 0.036 0.556 2.785) 2.840 2.473 ( 2.937 -8.393 -2.773) 9.315 5.471 ( 0.021 2.606 -2.083) 3.336 5.538 ( -0.416 3.816 0.436) 3.863 5.713 ( -1.902 -1.899 5.228) 5.878 6.883 ( 0.770 -0.290 0.743) 1.108 6.916 ( -0.801 0.489 0.731) 1.190 6.949 ( 0.125 0.725 0.905) 1.167 7.683 ( -0.042 -0.150 0.420) 0.448 7.711 ( 0.461 1.387 1.333) 1.978 7.932 ( 0.477 -1.916 0.200) 1.984 16.698 ( -0.007 -2.415 0.874) 2.568 16.768 ( 2.115 -0.391 0.160) 2.157 17.133 ( -0.671 1.419 0.407) 1.621 17.168 ( -0.148 1.203 -0.412) 1.280 17.201 ( -0.223 -0.170 0.287) 0.401 17.636 ( -0.452 -1.743 -5.070) 5.380 ======================= Grid point 134 (34/47) ======================= q-point: ( 0.50 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.967 ( -2.611 5.915 7.067) 9.578 1.074 ( -0.033 3.830 6.140) 7.237 1.404 ( -0.247 2.302 1.737) 2.895 1.528 ( -3.239 1.161 1.968) 3.964 1.553 ( -1.220 -0.829 -1.957) 2.451 1.880 ( -0.883 2.910 -0.170) 3.046 1.943 ( -1.773 0.437 -5.211) 5.522 2.061 ( -0.135 1.766 0.332) 1.802 2.253 ( 4.224 -8.996 -3.216) 10.446 2.360 ( -0.034 1.815 2.193) 2.847 2.421 ( 0.644 0.843 1.772) 2.065 2.445 ( 0.189 -0.112 2.622) 2.631 5.477 ( -1.064 1.635 -2.205) 2.945 5.579 ( 1.696 2.066 2.131) 3.419 5.763 ( -3.262 -1.107 1.228) 3.657 6.880 ( 0.941 -0.140 0.897) 1.307 6.938 ( -0.669 0.413 0.705) 1.056 6.959 ( 0.391 0.284 0.394) 0.624 7.686 ( 0.023 -0.087 0.340) 0.352 7.738 ( 1.365 1.366 2.231) 2.951 7.906 ( 0.127 -1.550 -0.477) 1.626 16.691 ( -0.079 -1.203 1.229) 1.722 16.741 ( 2.609 -0.178 0.584) 2.680 17.157 ( 0.015 1.463 0.075) 1.465 17.172 ( 0.055 0.165 -0.145) 0.227 17.210 ( -0.309 -0.281 1.033) 1.114 17.573 ( -2.032 -1.260 -5.235) 5.756 ======================= Grid point 135 (35/47) ======================= q-point: (-0.40 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.082 ( 2.708 -0.000 2.708) 3.830 1.109 ( 3.444 0.000 3.444) 4.871 1.402 ( -2.948 0.000 -2.948) 4.169 1.516 ( -1.741 -0.000 -1.741) 2.462 1.646 ( 1.127 0.000 1.127) 1.594 1.875 ( -1.331 -0.000 -1.331) 1.882 1.929 ( -3.678 0.000 -3.678) 5.201 2.095 ( 0.902 0.000 0.902) 1.276 2.127 ( 0.752 -0.000 0.752) 1.064 2.385 ( 1.595 0.000 1.595) 2.256 2.430 ( 0.409 0.000 0.409) 0.579 2.459 ( 1.414 -0.000 1.414) 2.000 5.480 ( -1.891 -0.000 -1.891) 2.674 5.593 ( 2.823 -0.000 2.823) 3.992 5.782 ( -2.190 0.000 -2.190) 3.097 6.879 ( 0.977 0.000 0.977) 1.381 6.952 ( 0.137 0.000 0.137) 0.193 6.958 ( 0.268 0.000 0.268) 0.379 7.687 ( 0.172 0.000 0.172) 0.243 7.753 ( 2.427 0.000 2.427) 3.432 7.892 ( -0.660 -0.000 -0.660) 0.934 16.694 ( 0.531 0.000 0.531) 0.751 16.726 ( 1.799 0.000 1.799) 2.544 17.166 ( -0.134 0.000 -0.134) 0.189 17.171 ( 0.224 -0.000 0.224) 0.317 17.218 ( 0.812 0.000 0.812) 1.148 17.547 ( -4.153 0.000 -4.153) 5.874 ======================= Grid point 144 (36/47) ======================= q-point: ( 0.40 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.790 ( 0.000 4.804 10.680) 11.710 0.861 ( 0.000 9.719 9.133) 13.337 1.396 ( 0.000 -0.776 14.184) 14.206 1.488 ( -0.000 -0.863 -5.858) 5.921 1.573 ( -0.000 -0.483 -5.085) 5.107 1.685 ( 0.000 7.934 -4.725) 9.235 1.981 ( -0.000 -2.483 0.775) 2.601 2.030 ( 0.000 1.446 1.393) 2.008 2.294 ( 0.000 2.484 1.857) 3.102 2.412 ( 0.000 -0.836 2.802) 2.925 2.421 ( 0.000 0.364 4.079) 4.096 2.535 ( -0.000 -6.290 -4.403) 7.678 5.422 ( -0.000 1.511 -2.092) 2.580 5.469 ( 0.000 5.284 -1.037) 5.385 5.814 ( 0.000 -3.260 6.990) 7.712 6.903 ( 0.000 -0.444 0.940) 1.039 6.914 ( 0.000 0.417 0.761) 0.868 6.953 ( 0.000 0.522 1.007) 1.134 7.690 ( 0.000 -0.149 0.511) 0.533 7.708 ( 0.000 1.470 0.863) 1.705 7.967 ( -0.000 -2.350 0.732) 2.461 16.747 ( -0.000 -3.467 1.331) 3.714 16.790 ( 0.000 -0.622 0.675) 0.918 17.117 ( 0.000 1.552 0.253) 1.573 17.141 ( 0.000 2.363 -0.258) 2.377 17.201 ( 0.000 0.138 0.004) 0.138 17.587 ( -0.000 -1.172 -6.121) 6.232 ======================= Grid point 145 (37/47) ======================= q-point: ( 0.50 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.972 ( -1.336 5.347 9.306) 10.816 1.074 ( -2.217 7.518 8.399) 11.488 1.404 ( 1.501 -1.439 -4.601) 5.049 1.513 ( -0.339 -0.135 -5.131) 5.144 1.528 ( -2.071 1.368 6.512) 6.969 1.743 ( -2.459 7.119 -3.254) 8.205 1.950 ( -0.193 -4.007 -0.192) 4.017 2.055 ( 1.042 1.768 1.104) 2.331 2.348 ( 2.119 -7.495 -3.170) 8.409 2.350 ( -0.708 2.491 1.598) 3.044 2.455 ( 1.324 -0.168 2.346) 2.699 2.477 ( -0.303 -0.782 1.948) 2.121 5.420 ( -1.492 1.106 -2.253) 2.920 5.533 ( -0.419 6.793 -0.625) 6.835 5.828 ( 0.527 -5.203 4.614) 6.974 6.904 ( 0.806 -0.295 1.058) 1.362 6.933 ( -0.740 0.507 0.706) 1.142 6.965 ( 0.176 0.161 0.451) 0.510 7.693 ( 0.170 -0.130 0.435) 0.485 7.744 ( -0.219 2.313 1.435) 2.731 7.937 ( 0.832 -2.960 0.240) 3.084 16.727 ( 0.075 -2.520 1.252) 2.815 16.781 ( 1.875 -0.652 1.272) 2.358 17.140 ( 0.466 2.212 0.171) 2.267 17.167 ( -0.606 0.931 0.479) 1.210 17.210 ( -1.070 0.390 0.531) 1.256 17.504 ( -0.599 -1.275 -6.570) 6.719 ======================= Grid point 146 (38/47) ======================= q-point: ( 0.60 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.125 ( 0.463 3.838 7.023) 8.016 1.209 ( 2.531 -1.071 5.029) 5.731 1.338 ( -1.433 0.568 -2.654) 3.069 1.465 ( -0.749 1.024 -4.357) 4.538 1.626 ( -3.720 2.498 -0.615) 4.523 1.808 ( -2.377 4.010 -1.563) 4.916 1.898 ( -0.941 -4.450 -0.207) 4.553 2.080 ( 1.304 3.575 0.932) 3.918 2.202 ( 2.910 -6.685 -1.650) 7.475 2.403 ( -0.383 1.997 1.521) 2.539 2.449 ( 1.259 -1.194 0.713) 1.876 2.492 ( 0.761 -0.438 1.521) 1.757 5.429 ( -2.925 0.132 -1.826) 3.451 5.605 ( 1.027 6.708 0.382) 6.797 5.792 ( 0.631 -5.830 1.231) 5.992 6.903 ( 0.989 -0.179 1.042) 1.447 6.953 ( -0.524 0.288 0.515) 0.789 6.963 ( 0.397 -0.175 -0.086) 0.442 7.693 ( 0.346 -0.033 0.241) 0.423 7.791 ( 0.287 1.998 2.253) 3.025 7.893 ( 0.812 -2.512 -0.739) 2.742 16.713 ( 0.564 -1.245 0.501) 1.455 16.770 ( 1.963 -0.369 1.904) 2.760 17.158 ( 0.467 1.665 0.115) 1.734 17.179 ( 0.119 0.001 0.635) 0.646 17.238 ( -0.415 -0.478 1.506) 1.633 17.443 ( -3.205 0.310 -6.058) 6.860 ======================= Grid point 147 (39/47) ======================= q-point: (-0.30 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.105 ( 7.396 -6.218 -0.198) 9.664 1.177 ( 4.843 -1.339 2.114) 5.451 1.383 ( -5.049 0.448 0.780) 5.129 1.477 ( -2.015 3.222 -0.934) 3.913 1.588 ( 4.158 -3.387 -3.902) 6.632 1.863 ( -1.779 2.950 0.396) 3.468 1.892 ( -6.256 -4.807 -0.834) 7.933 2.102 ( 3.022 -1.719 0.094) 3.478 2.158 ( -1.464 6.971 1.171) 7.219 2.408 ( 1.870 -2.202 0.400) 2.917 2.441 ( 0.409 0.941 0.448) 1.119 2.480 ( 2.119 -0.846 0.417) 2.319 5.446 ( -3.660 -1.045 -0.939) 3.920 5.656 ( 2.843 1.780 2.760) 4.344 5.724 ( 0.864 -1.764 -2.761) 3.388 6.901 ( 1.039 -0.051 0.765) 1.291 6.946 ( 0.664 -0.635 -0.386) 0.997 6.966 ( -0.121 0.083 0.261) 0.299 7.690 ( 0.466 0.078 0.069) 0.477 7.803 ( 2.186 -2.469 1.675) 3.699 7.875 ( -0.736 2.064 -0.757) 2.318 16.698 ( 1.279 -0.010 0.028) 1.279 16.772 ( 1.075 0.091 1.542) 1.882 17.168 ( 0.012 0.485 0.127) 0.501 17.185 ( 0.304 -0.398 1.109) 1.217 17.221 ( 1.410 -1.747 -0.653) 2.338 17.464 ( -5.765 2.468 -2.448) 6.732 ======================= Grid point 148 (40/47) ======================= q-point: (-0.20 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.929 ( 9.260 -7.259 -0.000) 11.766 1.071 ( 5.995 -7.321 0.000) 9.463 1.426 ( 11.165 -4.173 -0.000) 11.920 1.465 ( -5.878 1.099 0.000) 5.980 1.538 ( -2.858 2.942 -0.000) 4.102 1.870 ( -4.214 -7.846 0.000) 8.906 1.918 ( -1.253 2.827 -0.000) 3.092 2.063 ( 1.311 -1.114 -0.000) 1.721 2.303 ( -4.236 9.436 -0.000) 10.343 2.358 ( 2.021 -2.906 0.000) 3.540 2.438 ( 3.309 -1.232 -0.000) 3.530 2.440 ( 1.836 0.862 -0.000) 2.028 5.464 ( -3.450 -2.005 0.000) 3.990 5.607 ( 1.040 -6.407 0.000) 6.491 5.714 ( 4.365 5.341 -0.000) 6.898 6.895 ( 0.948 0.150 -0.000) 0.960 6.927 ( 0.778 -0.711 -0.000) 1.054 6.964 ( 0.424 -0.394 -0.000) 0.579 7.686 ( 0.494 0.134 -0.000) 0.512 7.755 ( 1.850 -2.672 0.000) 3.250 7.908 ( -0.276 2.635 -0.000) 2.649 16.690 ( 1.333 1.249 -0.000) 1.827 16.777 ( 0.394 0.457 -0.000) 0.604 17.164 ( 1.299 -2.554 0.000) 2.865 17.172 ( -0.446 -0.466 0.000) 0.645 17.198 ( 0.241 0.493 -0.000) 0.549 17.547 ( -5.750 2.550 0.000) 6.290 ======================= Grid point 155 (41/47) ======================= q-point: ( 0.50 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.025 ( 0.000 3.650 10.247) 10.877 1.075 ( 0.000 7.167 9.849) 12.181 1.369 ( -0.000 -0.994 -4.406) 4.517 1.436 ( -0.000 1.138 -6.994) 7.086 1.482 ( -0.000 4.742 -6.723) 8.227 1.727 ( 0.000 -0.104 8.550) 8.550 1.997 ( -0.000 -3.940 0.578) 3.982 2.060 ( 0.000 1.189 1.046) 1.583 2.329 ( 0.000 2.675 1.166) 2.918 2.396 ( -0.000 -5.753 -4.213) 7.131 2.494 ( 0.000 -0.622 1.075) 1.242 2.495 ( 0.000 0.079 2.338) 2.339 5.380 ( -0.000 0.414 -1.447) 1.505 5.447 ( 0.000 6.016 -0.826) 6.073 5.943 ( -0.000 -4.682 4.233) 6.311 6.923 ( 0.000 -0.102 0.744) 0.751 6.929 ( 0.000 0.434 0.521) 0.678 6.971 ( 0.000 -0.091 0.540) 0.548 7.700 ( 0.000 -0.104 0.374) 0.388 7.726 ( 0.000 2.137 0.643) 2.231 7.980 ( -0.000 -2.668 0.419) 2.700 16.766 ( -0.000 -2.235 0.326) 2.259 16.826 ( 0.000 -1.933 2.175) 2.910 17.121 ( 0.000 2.199 0.165) 2.205 17.145 ( 0.000 2.732 0.694) 2.819 17.201 ( 0.000 0.385 0.028) 0.386 17.448 ( -0.000 -1.601 -5.833) 6.049 ======================= Grid point 156 (42/47) ======================= q-point: ( 0.60 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.173 ( 0.153 3.588 8.516) 9.243 1.266 ( -1.496 4.794 7.832) 9.304 1.313 ( 0.916 -1.369 -2.711) 3.172 1.379 ( -0.370 2.382 -5.937) 6.407 1.481 ( -3.880 5.911 -7.368) 10.212 1.792 ( -0.441 -0.692 3.729) 3.818 1.949 ( -0.273 -5.345 0.021) 5.352 2.075 ( 1.661 2.038 0.474) 2.672 2.279 ( 1.929 -5.930 -2.133) 6.591 2.378 ( -0.925 2.914 0.676) 3.131 2.487 ( 0.959 -1.438 0.659) 1.850 2.515 ( 0.070 -0.195 0.994) 1.015 5.382 ( -2.243 0.003 -0.964) 2.441 5.520 ( 0.023 7.994 -0.356) 8.002 5.902 ( 1.513 -6.824 1.766) 7.210 6.924 ( 0.784 -0.004 0.553) 0.960 6.945 ( -0.733 0.550 0.318) 0.970 6.970 ( 0.236 -0.455 0.038) 0.514 7.700 ( 0.376 -0.071 0.183) 0.425 7.769 ( -0.916 3.069 0.632) 3.265 7.941 ( 1.190 -3.566 0.077) 3.760 16.742 ( 0.431 -2.010 0.220) 2.068 16.817 ( 1.468 -1.284 1.305) 2.346 17.144 ( 1.134 2.694 0.137) 2.926 17.185 ( -0.234 0.480 0.678) 0.863 17.233 ( -3.035 2.071 1.793) 4.088 17.363 ( 0.076 -2.118 -5.185) 5.602 ======================= Grid point 157 (43/47) ======================= q-point: (-0.30 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.238 ( 4.742 -4.266 -0.000) 6.379 1.247 ( 4.120 1.424 -0.000) 4.359 1.324 ( -3.761 0.922 0.000) 3.873 1.413 ( -1.443 3.809 -0.000) 4.073 1.557 ( -5.058 3.714 0.000) 6.275 1.822 ( -1.471 1.301 0.000) 1.963 1.896 ( -1.839 -5.280 0.000) 5.591 2.091 ( 1.643 4.425 -0.000) 4.720 2.182 ( 2.651 -4.816 0.000) 5.498 2.421 ( -0.684 2.303 -0.000) 2.403 2.456 ( 1.439 -2.183 0.000) 2.614 2.509 ( 1.071 -0.614 -0.000) 1.234 5.407 ( -3.637 -0.549 0.000) 3.679 5.608 ( 0.852 8.484 -0.000) 8.527 5.807 ( 2.127 -7.676 0.000) 7.965 6.917 ( 0.981 -0.027 -0.000) 0.982 6.958 ( 0.492 -0.710 0.000) 0.864 6.961 ( -0.569 0.449 0.000) 0.725 7.696 ( 0.510 0.015 -0.000) 0.510 7.822 ( -1.176 3.358 -0.000) 3.558 7.880 ( 2.030 -3.924 0.000) 4.419 16.718 ( 0.925 -1.150 0.000) 1.476 16.797 ( 1.583 -0.469 -0.000) 1.651 17.160 ( 0.795 1.955 -0.000) 2.111 17.190 ( 0.067 0.250 -0.000) 0.259 17.273 ( 1.647 -3.695 0.000) 4.045 17.347 ( -5.823 3.449 0.000) 6.768 ======================= Grid point 166 (44/47) ======================= q-point: (-0.40 -0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.233 ( 0.000 3.733 0.000) 3.733 1.246 ( 0.000 0.306 -0.000) 0.306 1.283 ( 0.000 7.356 0.000) 7.356 1.301 ( 0.000 4.549 -0.000) 4.549 1.335 ( -0.000 -0.158 0.000) 0.158 1.842 ( -0.000 -2.702 0.000) 2.702 2.004 ( -0.000 -4.468 0.000) 4.468 2.071 ( 0.000 1.125 0.000) 1.125 2.333 ( -0.000 -4.293 0.000) 4.293 2.342 ( 0.000 2.762 0.000) 2.762 2.510 ( -0.000 -1.029 0.000) 1.029 2.521 ( -0.000 -0.011 0.000) 0.011 5.363 ( -0.000 -0.028 0.000) 0.028 5.437 ( 0.000 6.242 0.000) 6.242 5.992 ( -0.000 -5.226 0.000) 5.226 6.932 ( 0.000 0.148 0.000) 0.148 6.935 ( 0.000 0.439 0.000) 0.439 6.977 ( -0.000 -0.425 -0.000) 0.425 7.705 ( -0.000 -0.089 0.000) 0.089 7.734 ( 0.000 2.415 0.000) 2.415 7.985 ( -0.000 -2.763 0.000) 2.763 16.768 ( -0.000 -1.871 0.000) 1.871 16.856 ( -0.000 -2.485 -0.000) 2.485 17.123 ( 0.000 2.449 0.000) 2.449 17.161 ( 0.000 3.703 -0.000) 3.703 17.202 ( 0.000 0.637 0.000) 0.637 17.369 ( -0.000 -2.594 0.000) 2.594 ======================= Grid point 262 (45/47) ======================= q-point: ( 0.60 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.128 ( 0.000 5.201 8.329) 9.820 1.224 ( 0.000 4.458 7.681) 8.881 1.346 ( -0.000 -1.044 -4.153) 4.282 1.453 ( -0.000 -0.002 -4.792) 4.792 1.564 ( -0.000 1.945 -1.547) 2.485 1.778 ( -0.000 4.828 -0.502) 4.854 1.894 ( 0.000 -4.665 -0.805) 4.734 2.099 ( 0.000 2.513 1.351) 2.853 2.236 ( -0.000 -7.806 -1.945) 8.044 2.396 ( 0.000 3.053 1.303) 3.320 2.467 ( 0.000 -1.720 0.631) 1.832 2.499 ( -0.000 0.319 1.954) 1.980 5.393 ( -0.000 0.654 -2.544) 2.627 5.618 ( -0.000 8.717 0.141) 8.718 5.798 ( -0.000 -7.984 2.809) 8.463 6.919 ( 0.000 -0.169 1.099) 1.112 6.942 ( 0.000 0.702 0.522) 0.875 6.968 ( 0.000 -0.205 -0.111) 0.233 7.698 ( -0.000 -0.129 0.442) 0.460 7.792 ( 0.000 3.661 1.307) 3.887 7.904 ( -0.000 -3.825 -0.083) 3.826 16.718 ( 0.000 -1.307 0.881) 1.576 16.799 ( -0.000 -0.601 1.489) 1.606 17.177 ( 0.000 0.310 0.968) 1.016 17.188 ( 0.000 3.615 0.821) 3.707 17.206 ( -0.000 -0.482 0.712) 0.860 17.406 ( -0.000 -2.087 -6.570) 6.894 ======================= Grid point 263 (46/47) ======================= q-point: (-0.30 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.238 ( 2.468 0.000 2.468) 3.490 1.275 ( 3.454 -0.000 3.454) 4.885 1.322 ( 1.127 0.000 1.127) 1.594 1.419 ( -2.449 0.000 -2.449) 3.464 1.557 ( -4.889 0.000 -4.889) 6.914 1.830 ( -0.195 0.000 -0.195) 0.275 1.835 ( -0.418 -0.000 -0.418) 0.590 2.143 ( 0.057 0.000 0.057) 0.081 2.155 ( 1.142 -0.000 1.142) 1.615 2.439 ( 0.566 0.000 0.566) 0.800 2.443 ( 0.132 -0.000 0.132) 0.186 2.512 ( 0.746 0.000 0.746) 1.055 5.382 ( -1.646 0.000 -1.646) 2.328 5.708 ( 1.649 -0.000 1.649) 2.333 5.730 ( -0.340 0.000 -0.340) 0.481 6.924 ( 0.842 -0.000 0.842) 1.190 6.956 ( 0.029 0.000 0.029) 0.041 6.960 ( -0.192 -0.000 -0.192) 0.271 7.699 ( 0.265 0.000 0.265) 0.374 7.842 ( 1.167 0.000 1.167) 1.650 7.861 ( -0.520 -0.000 -0.520) 0.735 16.716 ( 0.334 0.000 0.334) 0.472 16.804 ( 1.195 0.000 1.195) 1.690 17.188 ( 0.336 0.000 0.336) 0.475 17.193 ( 1.771 0.000 1.771) 2.505 17.242 ( 0.238 -0.000 0.238) 0.337 17.339 ( -4.472 -0.000 -4.472) 6.325 ======================= Grid point 274 (47/47) ======================= q-point: (-0.30 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.39e-05 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.253 ( 0.000 0.206 0.000) 0.206 1.332 ( -0.000 -0.114 0.000) 0.114 1.334 ( 0.000 4.526 -0.000) 4.526 1.384 ( 0.000 1.163 0.000) 1.163 1.442 ( 0.000 4.984 -0.000) 4.984 1.804 ( 0.000 0.667 0.000) 0.667 1.885 ( -0.000 -5.529 0.000) 5.529 2.113 ( 0.000 2.822 0.000) 2.822 2.215 ( -0.000 -5.455 0.000) 5.455 2.411 ( 0.000 3.132 0.000) 3.132 2.473 ( -0.000 -2.296 0.000) 2.296 2.521 ( -0.000 -0.007 0.000) 0.007 5.363 ( -0.000 -0.017 0.000) 0.017 5.619 ( 0.000 9.476 0.000) 9.476 5.830 ( -0.000 -8.854 0.000) 8.854 6.935 ( 0.000 0.090 0.000) 0.090 6.948 ( 0.000 0.694 0.000) 0.694 6.964 ( -0.000 -0.686 -0.000) 0.686 7.703 ( -0.000 -0.055 0.000) 0.055 7.808 ( 0.000 4.048 0.000) 4.048 7.904 ( -0.000 -4.264 0.000) 4.264 16.727 ( -0.000 -1.222 0.000) 1.222 16.821 ( -0.000 -0.698 -0.000) 0.698 17.191 ( 0.000 0.139 -0.000) 0.139 17.198 ( 0.000 4.024 0.000) 4.024 17.246 ( 0.000 1.771 -0.000) 1.771 17.292 ( -0.000 -4.114 0.000) 4.114 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/27000 10.0 117.249 117.249 117.249 -0.000 -0.000 0.000 3/27000 20.0 16.431 16.431 16.431 -0.000 -0.000 0.000 3/27000 30.0 7.863 7.863 7.863 -0.000 -0.000 0.000 3/27000 40.0 5.309 5.309 5.309 -0.000 -0.000 0.000 3/27000 50.0 4.086 4.086 4.086 -0.000 -0.000 0.000 3/27000 60.0 3.351 3.351 3.351 -0.000 -0.000 0.000 3/27000 70.0 2.853 2.853 2.853 -0.000 -0.000 0.000 3/27000 80.0 2.490 2.490 2.490 -0.000 -0.000 0.000 3/27000 90.0 2.213 2.213 2.213 -0.000 -0.000 0.000 3/27000 100.0 1.994 1.994 1.994 -0.000 -0.000 0.000 3/27000 110.0 1.818 1.818 1.818 -0.000 -0.000 0.000 3/27000 120.0 1.672 1.672 1.672 -0.000 -0.000 0.000 3/27000 130.0 1.551 1.551 1.551 -0.000 -0.000 0.000 3/27000 140.0 1.449 1.449 1.449 -0.000 -0.000 0.000 3/27000 150.0 1.361 1.361 1.361 -0.000 -0.000 0.000 3/27000 160.0 1.284 1.284 1.284 -0.000 -0.000 0.000 3/27000 170.0 1.217 1.217 1.217 -0.000 -0.000 0.000 3/27000 180.0 1.158 1.158 1.158 -0.000 -0.000 0.000 3/27000 190.0 1.105 1.105 1.105 -0.000 -0.000 0.000 3/27000 200.0 1.058 1.058 1.058 -0.000 -0.000 0.000 3/27000 210.0 1.015 1.015 1.015 -0.000 -0.000 0.000 3/27000 220.0 0.976 0.976 0.976 -0.000 -0.000 0.000 3/27000 230.0 0.940 0.940 0.940 -0.000 -0.000 0.000 3/27000 240.0 0.907 0.907 0.907 -0.000 -0.000 0.000 3/27000 250.0 0.876 0.876 0.876 -0.000 -0.000 0.000 3/27000 260.0 0.848 0.848 0.848 -0.000 -0.000 0.000 3/27000 270.0 0.821 0.821 0.821 -0.000 -0.000 0.000 3/27000 280.0 0.796 0.796 0.796 -0.000 -0.000 0.000 3/27000 290.0 0.773 0.773 0.773 -0.000 -0.000 0.000 3/27000 300.0 0.751 0.751 0.751 -0.000 -0.000 0.000 3/27000 310.0 0.730 0.730 0.730 -0.000 -0.000 0.000 3/27000 320.0 0.711 0.711 0.711 -0.000 -0.000 0.000 3/27000 330.0 0.692 0.692 0.692 -0.000 -0.000 0.000 3/27000 340.0 0.675 0.675 0.675 -0.000 -0.000 0.000 3/27000 350.0 0.658 0.658 0.658 -0.000 -0.000 0.000 3/27000 360.0 0.642 0.642 0.642 -0.000 -0.000 0.000 3/27000 370.0 0.627 0.627 0.627 -0.000 -0.000 0.000 3/27000 380.0 0.613 0.613 0.613 -0.000 -0.000 0.000 3/27000 390.0 0.599 0.599 0.599 -0.000 -0.000 0.000 3/27000 400.0 0.586 0.586 0.586 -0.000 -0.000 0.000 3/27000 410.0 0.573 0.573 0.573 -0.000 -0.000 0.000 3/27000 420.0 0.561 0.561 0.561 -0.000 -0.000 0.000 3/27000 430.0 0.549 0.549 0.549 -0.000 -0.000 0.000 3/27000 440.0 0.538 0.538 0.538 -0.000 -0.000 0.000 3/27000 450.0 0.528 0.528 0.528 -0.000 -0.000 0.000 3/27000 460.0 0.517 0.517 0.517 -0.000 -0.000 0.000 3/27000 470.0 0.507 0.507 0.507 -0.000 -0.000 0.000 3/27000 480.0 0.498 0.498 0.498 -0.000 -0.000 0.000 3/27000 490.0 0.489 0.489 0.489 -0.000 -0.000 0.000 3/27000 500.0 0.480 0.480 0.480 -0.000 -0.000 0.000 3/27000 510.0 0.471 0.471 0.471 -0.000 -0.000 0.000 3/27000 520.0 0.463 0.463 0.463 -0.000 -0.000 0.000 3/27000 530.0 0.455 0.455 0.455 -0.000 -0.000 0.000 3/27000 540.0 0.447 0.447 0.447 -0.000 -0.000 0.000 3/27000 550.0 0.440 0.440 0.440 -0.000 -0.000 0.000 3/27000 560.0 0.433 0.433 0.433 -0.000 -0.000 0.000 3/27000 570.0 0.426 0.426 0.426 -0.000 -0.000 0.000 3/27000 580.0 0.419 0.419 0.419 -0.000 -0.000 0.000 3/27000 590.0 0.412 0.412 0.412 -0.000 -0.000 0.000 3/27000 600.0 0.406 0.406 0.406 -0.000 -0.000 0.000 3/27000 610.0 0.400 0.400 0.400 -0.000 -0.000 0.000 3/27000 620.0 0.394 0.394 0.394 -0.000 -0.000 0.000 3/27000 630.0 0.388 0.388 0.388 -0.000 -0.000 0.000 3/27000 640.0 0.382 0.382 0.382 -0.000 -0.000 0.000 3/27000 650.0 0.377 0.377 0.377 -0.000 -0.000 0.000 3/27000 660.0 0.372 0.372 0.372 -0.000 -0.000 0.000 3/27000 670.0 0.366 0.366 0.366 -0.000 -0.000 0.000 3/27000 680.0 0.361 0.361 0.361 -0.000 -0.000 0.000 3/27000 690.0 0.356 0.356 0.356 -0.000 -0.000 0.000 3/27000 700.0 0.352 0.352 0.352 -0.000 -0.000 0.000 3/27000 710.0 0.347 0.347 0.347 -0.000 -0.000 0.000 3/27000 720.0 0.343 0.343 0.343 -0.000 -0.000 0.000 3/27000 730.0 0.338 0.338 0.338 -0.000 -0.000 0.000 3/27000 740.0 0.334 0.334 0.334 -0.000 -0.000 0.000 3/27000 750.0 0.330 0.330 0.330 -0.000 -0.000 0.000 3/27000 760.0 0.326 0.326 0.326 -0.000 -0.000 0.000 3/27000 770.0 0.322 0.322 0.322 -0.000 -0.000 0.000 3/27000 780.0 0.318 0.318 0.318 -0.000 -0.000 0.000 3/27000 790.0 0.314 0.314 0.314 -0.000 -0.000 0.000 3/27000 800.0 0.310 0.310 0.310 -0.000 -0.000 0.000 3/27000 810.0 0.306 0.306 0.306 -0.000 -0.000 0.000 3/27000 820.0 0.303 0.303 0.303 -0.000 -0.000 0.000 3/27000 830.0 0.299 0.299 0.299 -0.000 -0.000 0.000 3/27000 840.0 0.296 0.296 0.296 -0.000 -0.000 0.000 3/27000 850.0 0.293 0.293 0.293 -0.000 -0.000 0.000 3/27000 860.0 0.289 0.289 0.289 -0.000 -0.000 0.000 3/27000 870.0 0.286 0.286 0.286 -0.000 -0.000 0.000 3/27000 880.0 0.283 0.283 0.283 -0.000 -0.000 0.000 3/27000 890.0 0.280 0.280 0.280 -0.000 -0.000 0.000 3/27000 900.0 0.277 0.277 0.277 -0.000 -0.000 0.000 3/27000 910.0 0.274 0.274 0.274 -0.000 -0.000 0.000 3/27000 920.0 0.271 0.271 0.271 -0.000 -0.000 0.000 3/27000 930.0 0.269 0.269 0.269 -0.000 -0.000 0.000 3/27000 940.0 0.266 0.266 0.266 -0.000 -0.000 0.000 3/27000 950.0 0.263 0.263 0.263 -0.000 -0.000 0.000 3/27000 960.0 0.261 0.261 0.261 -0.000 -0.000 0.000 3/27000 970.0 0.258 0.258 0.258 -0.000 -0.000 0.000 3/27000 980.0 0.255 0.255 0.255 -0.000 -0.000 0.000 3/27000 990.0 0.253 0.253 0.253 -0.000 -0.000 0.000 3/27000 1000.0 0.251 0.251 0.251 -0.000 -0.000 0.000 3/27000 Thermal conductivity related properties were written into "kappa-m101010.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:16:19]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|