----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:34:04]------------------------- 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 4.470878954999999 4.470878954999999 b 4.470878954999999 0.000000000000000 4.470878954999999 c 4.470878954999999 4.470878954999999 0.000000000000000 Atomic positions (fractional): *1 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 2 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 *3 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 *4 F 0.21503016682176 0.78496983317824 0.78496983317824 18.998 5 F 0.21503016682176 0.21503016682176 0.78496983317824 18.998 6 F 0.78496983317824 0.78496983317824 0.21503016682176 18.998 7 F 0.78496983317824 0.21503016682176 0.78496983317824 18.998 8 F 0.21503016682176 0.78496983317824 0.21503016682176 18.998 9 F 0.78496983317824 0.21503016682176 0.21503016682176 18.998 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.941757909999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.941757909999998 0.000000000000000 c 0.000000000000000 0.000000000000000 8.941757909999998 Atomic positions (fractional): *1 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 1 2 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 2 3 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 1 4 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 2 5 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 1 6 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 2 7 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 1 8 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 2 *9 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 > 3 10 Pd 0.00000000000000 0.50000000000000 0.50000000000000 106.420 > 3 11 Pd 0.50000000000000 0.00000000000000 0.50000000000000 106.420 > 3 12 Pd 0.50000000000000 0.50000000000000 0.00000000000000 106.420 > 3 *13 F 0.78496983317824 0.00000000000000 0.00000000000000 18.998 > 4 14 F 0.50000000000000 0.00000000000000 0.71503016682176 18.998 > 5 15 F 0.00000000000000 0.00000000000000 0.78496983317824 18.998 > 6 16 F 0.50000000000000 0.28496983317824 0.00000000000000 18.998 > 7 17 F 0.50000000000000 0.71503016682176 0.00000000000000 18.998 > 8 18 F 0.21503016682176 0.00000000000000 0.00000000000000 18.998 > 9 19 F 0.78496983317824 0.50000000000000 0.50000000000000 18.998 > 4 20 F 0.50000000000000 0.50000000000000 0.21503016682176 18.998 > 5 21 F 0.00000000000000 0.50000000000000 0.28496983317824 18.998 > 6 22 F 0.50000000000000 0.78496983317824 0.50000000000000 18.998 > 7 23 F 0.50000000000000 0.21503016682176 0.50000000000000 18.998 > 8 24 F 0.21503016682176 0.50000000000000 0.50000000000000 18.998 > 9 25 F 0.28496983317824 0.00000000000000 0.50000000000000 18.998 > 4 26 F 0.00000000000000 0.00000000000000 0.21503016682176 18.998 > 5 27 F 0.50000000000000 0.00000000000000 0.28496983317824 18.998 > 6 28 F 0.00000000000000 0.28496983317824 0.50000000000000 18.998 > 7 29 F 0.00000000000000 0.71503016682176 0.50000000000000 18.998 > 8 30 F 0.71503016682176 0.00000000000000 0.50000000000000 18.998 > 9 31 F 0.28496983317824 0.50000000000000 0.00000000000000 18.998 > 4 32 F 0.00000000000000 0.50000000000000 0.71503016682176 18.998 > 5 33 F 0.50000000000000 0.50000000000000 0.78496983317824 18.998 > 6 34 F 0.00000000000000 0.78496983317824 0.00000000000000 18.998 > 7 35 F 0.00000000000000 0.21503016682176 0.00000000000000 18.998 > 8 36 F 0.71503016682176 0.50000000000000 0.00000000000000 18.998 > 9 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.941757909999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.941757909999998 0.000000000000000 c 0.000000000000000 0.000000000000000 8.941757909999998 Atomic positions (fractional): *1 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 1 2 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 2 3 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 1 4 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 2 5 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 1 6 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 2 7 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 1 8 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 2 *9 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 > 3 10 Pd 0.00000000000000 0.50000000000000 0.50000000000000 106.420 > 3 11 Pd 0.50000000000000 0.00000000000000 0.50000000000000 106.420 > 3 12 Pd 0.50000000000000 0.50000000000000 0.00000000000000 106.420 > 3 *13 F 0.78496983317824 0.00000000000000 0.00000000000000 18.998 > 4 14 F 0.50000000000000 0.00000000000000 0.71503016682176 18.998 > 5 15 F 0.00000000000000 0.00000000000000 0.78496983317824 18.998 > 6 16 F 0.50000000000000 0.28496983317824 0.00000000000000 18.998 > 7 17 F 0.50000000000000 0.71503016682176 0.00000000000000 18.998 > 8 18 F 0.21503016682176 0.00000000000000 0.00000000000000 18.998 > 9 19 F 0.78496983317824 0.50000000000000 0.50000000000000 18.998 > 4 20 F 0.50000000000000 0.50000000000000 0.21503016682176 18.998 > 5 21 F 0.00000000000000 0.50000000000000 0.28496983317824 18.998 > 6 22 F 0.50000000000000 0.78496983317824 0.50000000000000 18.998 > 7 23 F 0.50000000000000 0.21503016682176 0.50000000000000 18.998 > 8 24 F 0.21503016682176 0.50000000000000 0.50000000000000 18.998 > 9 25 F 0.28496983317824 0.00000000000000 0.50000000000000 18.998 > 4 26 F 0.00000000000000 0.00000000000000 0.21503016682176 18.998 > 5 27 F 0.50000000000000 0.00000000000000 0.28496983317824 18.998 > 6 28 F 0.00000000000000 0.28496983317824 0.50000000000000 18.998 > 7 29 F 0.00000000000000 0.71503016682176 0.50000000000000 18.998 > 8 30 F 0.71503016682176 0.00000000000000 0.50000000000000 18.998 > 9 31 F 0.28496983317824 0.50000000000000 0.00000000000000 18.998 > 4 32 F 0.00000000000000 0.50000000000000 0.71503016682176 18.998 > 5 33 F 0.50000000000000 0.50000000000000 0.78496983317824 18.998 > 6 34 F 0.00000000000000 0.78496983317824 0.00000000000000 18.998 > 7 35 F 0.00000000000000 0.21503016682176 0.00000000000000 18.998 > 8 36 F 0.71503016682176 0.50000000000000 0.00000000000000 18.998 > 9 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.3825730 0.0000000 0.0000000 0.0000000 2.3825730 0.0000000 0.0000000 0.0000000 2.3825730 -------------------------- Born effective charges -------------------------- 1 Cs 1.3304982 0.0000000 0.0000000 0.0000000 1.3304982 0.0000000 0.0000000 0.0000000 1.3304982 2 Cs 1.3304982 0.0000000 0.0000000 0.0000000 1.3304982 0.0000000 0.0000000 0.0000000 1.3304982 3 Pd 2.3105974 0.0000000 0.0000000 0.0000000 2.3105974 0.0000000 0.0000000 0.0000000 2.3105974 4 F -1.2864305 0.0000000 0.0000000 0.0000000 -0.5996832 0.0000000 0.0000000 0.0000000 -0.5996832 5 F -0.5996832 0.0000000 0.0000000 0.0000000 -0.5996832 0.0000000 0.0000000 0.0000000 -1.2864305 6 F -0.5996832 0.0000000 0.0000000 0.0000000 -0.5996832 0.0000000 0.0000000 0.0000000 -1.2864305 7 F -0.5996832 0.0000000 0.0000000 0.0000000 -1.2864305 0.0000000 0.0000000 0.0000000 -0.5996832 8 F -0.5996832 0.0000000 0.0000000 0.0000000 -1.2864305 0.0000000 0.0000000 0.0000000 -0.5996832 9 F -1.2864305 0.0000000 0.0000000 0.0000000 -0.5996832 0.0000000 0.0000000 0.0000000 -0.5996832 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 108/108 Permutation basis: 1998/1998 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 55 Number of blocks in projector: 55 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 42 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 13 Use standard eigh solver. Tree of FC basis block matrices: - (55, 51), data: False |-- (13, 13), data: True |-- (42, 38), data: True ----- Solver_atoms: 1 -- 36 / 36 Time (Solver_compr_matrix_reshape): 0.000 Solver_block: 80 / 80 - Time: 0.006 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.006 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) 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 2026-01-08 09:34:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:34:06]------------------------- 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 4.470878954999999 4.470878954999999 b 4.470878954999999 0.000000000000000 4.470878954999999 c 4.470878954999999 4.470878954999999 0.000000000000000 Atomic positions (fractional): 1 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 2 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 3 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 4 F 0.21503016682176 0.78496983317824 0.78496983317824 18.998 5 F 0.21503016682176 0.21503016682176 0.78496983317824 18.998 6 F 0.78496983317824 0.78496983317824 0.21503016682176 18.998 7 F 0.78496983317824 0.21503016682176 0.78496983317824 18.998 8 F 0.21503016682176 0.78496983317824 0.21503016682176 18.998 9 F 0.78496983317824 0.21503016682176 0.21503016682176 18.998 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.941757909999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.941757909999998 0.000000000000000 c 0.000000000000000 0.000000000000000 8.941757909999998 Atomic positions (fractional): 1 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 1 2 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 2 3 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 1 4 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 2 5 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 1 6 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 2 7 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 1 8 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 2 9 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 > 9 10 Pd 0.00000000000000 0.50000000000000 0.50000000000000 106.420 > 9 11 Pd 0.50000000000000 0.00000000000000 0.50000000000000 106.420 > 9 12 Pd 0.50000000000000 0.50000000000000 0.00000000000000 106.420 > 9 13 F 0.78496983317824 0.00000000000000 0.00000000000000 18.998 > 13 14 F 0.50000000000000 0.00000000000000 0.71503016682176 18.998 > 14 15 F 0.00000000000000 0.00000000000000 0.78496983317824 18.998 > 15 16 F 0.50000000000000 0.28496983317824 0.00000000000000 18.998 > 16 17 F 0.50000000000000 0.71503016682176 0.00000000000000 18.998 > 17 18 F 0.21503016682176 0.00000000000000 0.00000000000000 18.998 > 18 19 F 0.78496983317824 0.50000000000000 0.50000000000000 18.998 > 13 20 F 0.50000000000000 0.50000000000000 0.21503016682176 18.998 > 14 21 F 0.00000000000000 0.50000000000000 0.28496983317824 18.998 > 15 22 F 0.50000000000000 0.78496983317824 0.50000000000000 18.998 > 16 23 F 0.50000000000000 0.21503016682176 0.50000000000000 18.998 > 17 24 F 0.21503016682176 0.50000000000000 0.50000000000000 18.998 > 18 25 F 0.28496983317824 0.00000000000000 0.50000000000000 18.998 > 13 26 F 0.00000000000000 0.00000000000000 0.21503016682176 18.998 > 14 27 F 0.50000000000000 0.00000000000000 0.28496983317824 18.998 > 15 28 F 0.00000000000000 0.28496983317824 0.50000000000000 18.998 > 16 29 F 0.00000000000000 0.71503016682176 0.50000000000000 18.998 > 17 30 F 0.71503016682176 0.00000000000000 0.50000000000000 18.998 > 18 31 F 0.28496983317824 0.50000000000000 0.00000000000000 18.998 > 13 32 F 0.00000000000000 0.50000000000000 0.71503016682176 18.998 > 14 33 F 0.50000000000000 0.50000000000000 0.78496983317824 18.998 > 15 34 F 0.00000000000000 0.78496983317824 0.00000000000000 18.998 > 16 35 F 0.00000000000000 0.21503016682176 0.00000000000000 18.998 > 17 36 F 0.71503016682176 0.50000000000000 0.00000000000000 18.998 > 18 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.3825730 0.0000000 0.0000000 0.0000000 2.3825730 0.0000000 0.0000000 0.0000000 2.3825730 -------------------------- Born effective charges -------------------------- 1 Cs 1.3304982 0.0000000 0.0000000 0.0000000 1.3304982 0.0000000 0.0000000 0.0000000 1.3304982 2 Cs 1.3304982 0.0000000 0.0000000 0.0000000 1.3304982 0.0000000 0.0000000 0.0000000 1.3304982 3 Pd 2.3105974 0.0000000 0.0000000 0.0000000 2.3105974 0.0000000 0.0000000 0.0000000 2.3105974 4 F -1.2864305 0.0000000 0.0000000 0.0000000 -0.5996832 0.0000000 0.0000000 0.0000000 -0.5996832 5 F -0.5996832 0.0000000 0.0000000 0.0000000 -0.5996832 0.0000000 0.0000000 0.0000000 -1.2864305 6 F -0.5996832 0.0000000 0.0000000 0.0000000 -0.5996832 0.0000000 0.0000000 0.0000000 -1.2864305 7 F -0.5996832 0.0000000 0.0000000 0.0000000 -1.2864305 0.0000000 0.0000000 0.0000000 -0.5996832 8 F -0.5996832 0.0000000 0.0000000 0.0000000 -1.2864305 0.0000000 0.0000000 0.0000000 -0.5996832 9 F -1.2864305 0.0000000 0.0000000 0.0000000 -0.5996832 0.0000000 0.0000000 0.0000000 -0.5996832 ---------------------------------------------------------------------------- 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[ 9, 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: 0.00000118 (zzz) 0.00000118 (zzz) 0.00000118 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:34:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:34:07]------------------------- 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 4.470878954999999 4.470878954999999 b 4.470878954999999 0.000000000000000 4.470878954999999 c 4.470878954999999 4.470878954999999 0.000000000000000 Atomic positions (fractional): 1 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 2 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 3 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 4 F 0.21503016682176 0.78496983317824 0.78496983317824 18.998 5 F 0.21503016682176 0.21503016682176 0.78496983317824 18.998 6 F 0.78496983317824 0.78496983317824 0.21503016682176 18.998 7 F 0.78496983317824 0.21503016682176 0.78496983317824 18.998 8 F 0.21503016682176 0.78496983317824 0.21503016682176 18.998 9 F 0.78496983317824 0.21503016682176 0.21503016682176 18.998 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.941757909999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.941757909999998 0.000000000000000 c 0.000000000000000 0.000000000000000 8.941757909999998 Atomic positions (fractional): 1 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 1 2 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 2 3 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 1 4 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 2 5 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 1 6 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 2 7 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 1 8 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 2 9 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 > 9 10 Pd 0.00000000000000 0.50000000000000 0.50000000000000 106.420 > 9 11 Pd 0.50000000000000 0.00000000000000 0.50000000000000 106.420 > 9 12 Pd 0.50000000000000 0.50000000000000 0.00000000000000 106.420 > 9 13 F 0.78496983317824 0.00000000000000 0.00000000000000 18.998 > 13 14 F 0.50000000000000 0.00000000000000 0.71503016682176 18.998 > 14 15 F 0.00000000000000 0.00000000000000 0.78496983317824 18.998 > 15 16 F 0.50000000000000 0.28496983317824 0.00000000000000 18.998 > 16 17 F 0.50000000000000 0.71503016682176 0.00000000000000 18.998 > 17 18 F 0.21503016682176 0.00000000000000 0.00000000000000 18.998 > 18 19 F 0.78496983317824 0.50000000000000 0.50000000000000 18.998 > 13 20 F 0.50000000000000 0.50000000000000 0.21503016682176 18.998 > 14 21 F 0.00000000000000 0.50000000000000 0.28496983317824 18.998 > 15 22 F 0.50000000000000 0.78496983317824 0.50000000000000 18.998 > 16 23 F 0.50000000000000 0.21503016682176 0.50000000000000 18.998 > 17 24 F 0.21503016682176 0.50000000000000 0.50000000000000 18.998 > 18 25 F 0.28496983317824 0.00000000000000 0.50000000000000 18.998 > 13 26 F 0.00000000000000 0.00000000000000 0.21503016682176 18.998 > 14 27 F 0.50000000000000 0.00000000000000 0.28496983317824 18.998 > 15 28 F 0.00000000000000 0.28496983317824 0.50000000000000 18.998 > 16 29 F 0.00000000000000 0.71503016682176 0.50000000000000 18.998 > 17 30 F 0.71503016682176 0.00000000000000 0.50000000000000 18.998 > 18 31 F 0.28496983317824 0.50000000000000 0.00000000000000 18.998 > 13 32 F 0.00000000000000 0.50000000000000 0.71503016682176 18.998 > 14 33 F 0.50000000000000 0.50000000000000 0.78496983317824 18.998 > 15 34 F 0.00000000000000 0.78496983317824 0.00000000000000 18.998 > 16 35 F 0.00000000000000 0.21503016682176 0.00000000000000 18.998 > 17 36 F 0.71503016682176 0.50000000000000 0.00000000000000 18.998 > 18 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.3825730 0.0000000 0.0000000 0.0000000 2.3825730 0.0000000 0.0000000 0.0000000 2.3825730 -------------------------- Born effective charges -------------------------- 1 Cs 1.3304982 0.0000000 0.0000000 0.0000000 1.3304982 0.0000000 0.0000000 0.0000000 1.3304982 2 Cs 1.3304982 0.0000000 0.0000000 0.0000000 1.3304982 0.0000000 0.0000000 0.0000000 1.3304982 3 Pd 2.3105974 0.0000000 0.0000000 0.0000000 2.3105974 0.0000000 0.0000000 0.0000000 2.3105974 4 F -1.2864305 0.0000000 0.0000000 0.0000000 -0.5996832 0.0000000 0.0000000 0.0000000 -0.5996832 5 F -0.5996832 0.0000000 0.0000000 0.0000000 -0.5996832 0.0000000 0.0000000 0.0000000 -1.2864305 6 F -0.5996832 0.0000000 0.0000000 0.0000000 -0.5996832 0.0000000 0.0000000 0.0000000 -1.2864305 7 F -0.5996832 0.0000000 0.0000000 0.0000000 -1.2864305 0.0000000 0.0000000 0.0000000 -0.5996832 8 F -0.5996832 0.0000000 0.0000000 0.0000000 -1.2864305 0.0000000 0.0000000 0.0000000 -0.5996832 9 F -1.2864305 0.0000000 0.0000000 0.0000000 -0.5996832 0.0000000 0.0000000 0.0000000 -0.5996832 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000118 (zzz) 0.00000118 (zzz) 0.00000118 (zzz) 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 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 47 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.780 ( 0.000 0.000 0.000) 0.000 1.780 ( 0.000 0.000 0.000) 0.000 1.780 ( 0.000 0.000 0.000) 0.000 2.202 ( 0.000 0.000 0.000) 0.000 2.202 ( 0.000 0.000 0.000) 0.000 2.202 ( 0.000 0.000 0.000) 0.000 2.293 ( 0.000 0.000 0.000) 0.000 2.293 ( 0.000 0.000 0.000) 0.000 2.293 ( 0.000 0.000 0.000) 0.000 6.311 ( 0.000 0.000 0.000) 0.000 6.311 ( 0.000 0.000 0.000) 0.000 6.311 ( 0.000 0.000 0.000) 0.000 6.805 ( 0.000 0.000 0.000) 0.000 6.805 ( 0.000 0.000 0.000) 0.000 6.805 ( 0.000 0.000 0.000) 0.000 8.202 ( 0.000 0.000 0.000) 0.000 8.202 ( 0.000 0.000 0.000) 0.000 8.202 ( 0.000 0.000 0.000) 0.000 15.790 ( 0.000 0.000 0.000) 0.000 15.790 ( 0.000 0.000 0.000) 0.000 16.305 ( 0.000 0.000 0.000) 0.000 17.566 ( 0.000 0.000 0.000) 0.000 17.566 ( 0.000 0.000 0.000) 0.000 17.566 ( 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 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.317 ( -9.192 9.192 9.192) 15.921 0.317 ( -9.192 9.192 9.192) 15.921 0.397 ( -11.877 11.877 11.877) 20.571 1.770 ( 0.624 -0.624 -0.624) 1.081 1.770 ( 0.624 -0.624 -0.624) 1.081 1.790 ( -0.568 0.568 0.568) 0.983 2.209 ( -0.528 0.528 0.528) 0.915 2.209 ( -0.528 0.528 0.528) 0.915 2.305 ( -0.692 0.692 0.692) 1.198 2.321 ( -1.526 1.526 1.526) 2.643 2.321 ( -1.526 1.526 1.526) 2.643 3.113 ( 2.971 -2.971 -2.971) 5.146 6.316 ( -0.311 0.311 0.311) 0.539 6.316 ( -0.311 0.311 0.311) 0.539 6.345 ( -1.932 1.932 1.932) 3.346 6.803 ( 0.091 -0.091 -0.091) 0.157 6.812 ( -0.437 0.437 0.437) 0.756 6.812 ( -0.437 0.437 0.437) 0.756 8.203 ( -0.032 0.032 0.032) 0.056 8.203 ( -0.032 0.032 0.032) 0.056 8.373 ( 0.094 -0.094 -0.094) 0.162 15.780 ( 0.575 -0.575 -0.575) 0.995 15.780 ( 0.575 -0.575 -0.575) 0.995 16.303 ( 0.092 -0.092 -0.092) 0.159 17.569 ( -0.205 0.205 0.205) 0.354 17.569 ( -0.205 0.205 0.205) 0.354 18.273 ( 0.879 -0.879 -0.879) 1.522 ======================= 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 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.609 ( -8.141 8.141 8.141) 14.100 0.609 ( -8.141 8.141 8.141) 14.100 0.797 ( -11.983 11.983 11.983) 20.755 1.738 ( 1.272 -1.272 -1.272) 2.203 1.738 ( 1.272 -1.272 -1.272) 2.203 1.816 ( -0.940 0.940 0.940) 1.627 2.242 ( -1.408 1.408 1.408) 2.438 2.242 ( -1.408 1.408 1.408) 2.438 2.336 ( -1.107 1.107 1.107) 1.917 2.382 ( -1.974 1.974 1.974) 3.419 2.382 ( -1.974 1.974 1.974) 3.419 2.968 ( 5.646 -5.646 -5.646) 9.780 6.330 ( -0.508 0.508 0.508) 0.880 6.330 ( -0.508 0.508 0.508) 0.880 6.432 ( -3.080 3.080 3.080) 5.335 6.799 ( 0.148 -0.148 -0.148) 0.256 6.832 ( -0.671 0.671 0.671) 1.163 6.832 ( -0.671 0.671 0.671) 1.163 8.204 ( -0.071 0.071 0.071) 0.122 8.204 ( -0.071 0.071 0.071) 0.122 8.369 ( 0.154 -0.154 -0.154) 0.266 15.754 ( 0.884 -0.884 -0.884) 1.531 15.754 ( 0.884 -0.884 -0.884) 1.531 16.299 ( 0.155 -0.155 -0.155) 0.269 17.578 ( -0.289 0.289 0.289) 0.500 17.578 ( -0.289 0.289 0.289) 0.500 18.233 ( 1.430 -1.430 -1.430) 2.477 ======================= 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 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.856 ( -6.456 6.456 6.456) 11.182 0.856 ( -6.456 6.456 6.456) 11.182 1.198 ( -11.775 11.775 11.775) 20.395 1.687 ( 1.701 -1.701 -1.701) 2.946 1.687 ( 1.701 -1.701 -1.701) 2.946 1.850 ( -1.060 1.060 1.060) 1.835 2.296 ( -1.692 1.692 1.692) 2.931 2.296 ( -1.692 1.692 1.692) 2.931 2.374 ( -1.092 1.092 1.092) 1.892 2.446 ( -1.695 1.695 1.695) 2.936 2.446 ( -1.695 1.695 1.695) 2.936 2.740 ( 7.792 -7.792 -7.792) 13.497 6.348 ( -0.512 0.512 0.512) 0.887 6.348 ( -0.512 0.512 0.512) 0.887 6.538 ( -3.036 3.036 3.036) 5.258 6.794 ( 0.149 -0.149 -0.149) 0.258 6.854 ( -0.628 0.628 0.628) 1.087 6.854 ( -0.628 0.628 0.628) 1.087 8.207 ( -0.094 0.094 0.094) 0.163 8.207 ( -0.094 0.094 0.094) 0.163 8.363 ( 0.158 -0.158 -0.158) 0.274 15.724 ( 0.831 -0.831 -0.831) 1.440 15.724 ( 0.831 -0.831 -0.831) 1.440 16.293 ( 0.164 -0.164 -0.164) 0.284 17.587 ( -0.239 0.239 0.239) 0.415 17.587 ( -0.239 0.239 0.239) 0.415 18.183 ( 1.441 -1.441 -1.441) 2.495 ======================= 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 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.033 ( -3.912 3.912 3.912) 6.776 1.033 ( -3.912 3.912 3.912) 6.776 1.570 ( -9.772 9.772 9.772) 16.926 1.631 ( 1.482 -1.482 -1.482) 2.566 1.631 ( 1.482 -1.482 -1.482) 2.566 1.891 ( -1.644 1.644 1.644) 2.847 2.345 ( -1.122 1.122 1.122) 1.943 2.345 ( -1.122 1.122 1.122) 1.943 2.404 ( -0.668 0.668 0.668) 1.157 2.456 ( 8.807 -8.807 -8.807) 15.254 2.491 ( -0.959 0.959 0.959) 1.662 2.491 ( -0.959 0.959 0.959) 1.662 6.363 ( -0.318 0.318 0.318) 0.552 6.363 ( -0.318 0.318 0.318) 0.552 6.623 ( -1.860 1.860 1.860) 3.221 6.790 ( 0.093 -0.093 -0.093) 0.160 6.871 ( -0.366 0.366 0.366) 0.634 6.871 ( -0.366 0.366 0.366) 0.634 8.210 ( -0.071 0.071 0.071) 0.123 8.210 ( -0.071 0.071 0.071) 0.123 8.359 ( 0.102 -0.102 -0.102) 0.177 15.702 ( 0.489 -0.489 -0.489) 0.846 15.702 ( 0.489 -0.489 -0.489) 0.846 16.289 ( 0.105 -0.105 -0.105) 0.183 17.593 ( -0.125 0.125 0.125) 0.216 17.593 ( -0.125 0.125 0.125) 0.216 18.143 ( 0.896 -0.896 -0.896) 1.552 ======================= 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 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.102 ( -0.000 0.000 0.000) 0.000 1.102 ( -0.000 0.000 0.000) 0.000 1.603 ( -0.000 0.000 0.000) 0.000 1.603 ( -0.000 0.000 0.000) 0.000 1.753 ( -0.000 0.000 0.000) 0.000 1.969 ( -0.000 0.000 0.000) 0.000 2.239 ( 0.000 -0.000 -0.000) 0.000 2.365 ( -0.000 0.000 0.000) 0.000 2.365 ( -0.000 0.000 0.000) 0.000 2.416 ( -0.000 0.000 0.000) 0.000 2.507 ( -0.000 0.000 0.000) 0.000 2.507 ( -0.000 0.000 0.000) 0.000 6.368 ( -0.000 0.000 0.000) 0.000 6.368 ( -0.000 0.000 0.000) 0.000 6.655 ( -0.000 0.000 0.000) 0.000 6.788 ( -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 8.211 ( -0.000 0.000 0.000) 0.000 8.211 ( -0.000 0.000 0.000) 0.000 8.357 ( -0.000 0.000 0.000) 0.000 15.693 ( -0.000 0.000 0.000) 0.000 15.693 ( -0.000 0.000 0.000) 0.000 16.287 ( -0.000 0.000 0.000) 0.000 17.595 ( -0.000 0.000 0.000) 0.000 17.595 ( -0.000 0.000 0.000) 0.000 18.127 ( -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 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.271 ( -0.000 0.000 12.225) 12.225 0.271 ( -0.000 0.000 12.225) 12.225 0.575 ( -0.000 0.000 25.146) 25.146 1.749 ( 0.000 -0.000 -2.751) 2.751 1.777 ( 0.000 -0.000 -0.430) 0.430 1.777 ( 0.000 -0.000 -0.430) 0.430 2.191 ( 0.000 -0.000 -0.570) 0.570 2.191 ( 0.000 -0.000 -0.570) 0.570 2.304 ( -0.000 0.000 0.997) 0.997 2.331 ( -0.000 0.000 3.034) 3.034 2.331 ( -0.000 0.000 3.034) 3.034 3.134 ( 0.000 -0.000 -2.700) 2.700 6.307 ( 0.000 -0.000 -0.395) 0.395 6.307 ( 0.000 -0.000 -0.395) 0.395 6.361 ( -0.000 0.000 4.345) 4.345 6.809 ( -0.000 0.000 0.389) 0.389 6.809 ( -0.000 0.000 0.389) 0.389 6.815 ( -0.000 0.000 0.854) 0.854 8.203 ( -0.000 0.000 0.094) 0.094 8.203 ( -0.000 0.000 0.094) 0.094 8.384 ( -0.000 0.000 0.848) 0.848 15.789 ( 0.000 -0.000 -0.039) 0.039 15.790 ( -0.000 0.000 0.133) 0.133 16.303 ( 0.000 -0.000 -0.153) 0.153 17.563 ( 0.000 -0.000 -0.194) 0.194 17.563 ( 0.000 -0.000 -0.194) 0.194 18.259 ( 0.000 -0.000 -2.580) 2.580 ======================= 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 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.491 ( -6.619 6.619 9.783) 13.540 0.526 ( -8.813 8.813 9.867) 15.897 0.870 ( -2.065 2.065 22.920) 23.105 1.709 ( 0.144 -0.144 -3.994) 3.999 1.759 ( 0.869 -0.869 -1.049) 1.615 1.796 ( -1.804 1.804 -0.332) 2.573 2.203 ( -1.391 1.391 -0.177) 1.975 2.210 ( -1.869 1.869 -0.612) 2.714 2.328 ( -0.887 0.887 1.445) 1.913 2.377 ( -0.700 0.700 3.362) 3.504 2.383 ( -1.130 1.130 3.408) 3.764 3.037 ( 4.773 -4.773 -4.117) 7.907 6.308 ( -0.617 0.617 -0.576) 1.046 6.329 ( -1.796 1.796 -0.300) 2.557 6.421 ( -0.563 0.563 5.323) 5.382 6.808 ( 0.409 -0.409 0.487) 0.756 6.821 ( -0.520 0.520 0.550) 0.919 6.834 ( -0.473 0.473 1.150) 1.330 8.205 ( -0.021 0.021 0.162) 0.165 8.206 ( -0.077 0.077 0.262) 0.283 8.385 ( 0.771 -0.771 0.998) 1.478 15.771 ( 1.560 -1.560 0.375) 2.238 15.779 ( 0.826 -0.826 -0.032) 1.169 16.300 ( 0.095 -0.095 -0.177) 0.222 17.565 ( -0.354 0.354 -0.266) 0.567 17.573 ( -0.798 0.798 -0.056) 1.130 18.221 ( 0.297 -0.297 -3.735) 3.758 ======================= 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 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.745 ( -6.972 6.972 7.594) 12.445 0.825 ( -7.741 7.741 9.094) 14.232 1.179 ( -4.686 4.686 18.867) 19.997 1.655 ( 0.211 -0.211 -4.870) 4.879 1.716 ( 1.512 -1.512 -1.660) 2.707 1.841 ( -1.794 1.794 0.845) 2.673 2.243 ( -2.317 2.317 -0.372) 3.298 2.249 ( -2.469 2.469 -1.552) 3.821 2.372 ( -1.128 1.128 2.178) 2.699 2.431 ( -0.981 0.981 2.765) 3.094 2.446 ( -1.211 1.211 2.827) 3.306 2.843 ( 7.553 -7.553 -5.411) 11.974 6.320 ( -1.054 1.054 -0.672) 1.635 6.364 ( -0.900 0.900 0.824) 1.516 6.503 ( -1.990 1.990 3.896) 4.806 6.804 ( 0.468 -0.468 0.547) 0.859 6.842 ( -0.723 0.723 0.632) 1.202 6.857 ( -0.414 0.414 1.131) 1.273 8.207 ( -0.035 0.035 0.206) 0.212 8.213 ( -0.052 0.052 0.685) 0.689 8.376 ( 0.833 -0.833 0.690) 1.366 15.740 ( 1.592 -1.592 0.621) 2.336 15.754 ( 1.286 -1.286 0.012) 1.819 16.295 ( 0.150 -0.150 -0.165) 0.269 17.572 ( -0.545 0.545 -0.299) 0.826 17.592 ( -0.535 0.535 0.531) 0.924 18.167 ( 0.292 -0.292 -4.492) 4.511 ======================= 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 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.961 ( -5.327 5.327 5.920) 9.582 1.052 ( -3.432 3.432 8.370) 9.675 1.484 ( -5.911 5.911 9.327) 12.524 1.614 ( -1.601 1.601 -0.080) 2.265 1.658 ( 1.737 -1.737 -2.067) 3.210 1.890 ( -1.103 1.103 2.138) 2.646 2.275 ( -2.441 2.441 -4.558) 5.717 2.289 ( -2.459 2.459 -1.310) 3.716 2.420 ( -0.430 0.430 2.787) 2.852 2.479 ( -0.973 0.973 1.790) 2.258 2.484 ( 0.398 -0.398 -0.182) 0.591 2.601 ( 8.055 -8.055 -3.275) 11.852 6.338 ( -1.150 1.150 -0.673) 1.760 6.385 ( 0.151 -0.151 1.546) 1.561 6.584 ( -2.282 2.282 1.383) 3.511 6.800 ( 0.467 -0.467 0.650) 0.927 6.864 ( -0.572 0.572 0.608) 1.012 6.875 ( -0.170 0.170 0.762) 0.800 8.210 ( -0.025 0.025 0.187) 0.190 8.222 ( 0.190 -0.190 1.281) 1.309 8.364 ( 0.576 -0.576 0.170) 0.832 15.718 ( 1.221 -1.221 1.208) 2.107 15.725 ( 1.252 -1.252 0.039) 1.771 16.290 ( 0.134 -0.134 -0.108) 0.218 17.582 ( -0.544 0.544 -0.247) 0.808 17.606 ( 0.079 -0.079 1.123) 1.128 18.114 ( -0.384 0.384 -4.706) 4.737 ======================= 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 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( -1.937 1.937 4.135) 4.960 1.148 ( 1.562 -1.562 4.333) 4.863 1.533 ( -2.344 2.344 -4.281) 5.415 1.602 ( 0.861 -0.861 -2.016) 2.355 1.804 ( -1.816 1.816 8.825) 9.191 1.952 ( -2.196 2.196 2.906) 4.254 2.214 ( 0.812 -0.812 -8.472) 8.550 2.319 ( -1.894 1.894 -2.119) 3.416 2.371 ( 2.547 -2.547 -1.927) 4.085 2.446 ( 0.697 -0.697 2.130) 2.347 2.512 ( -0.385 0.385 1.327) 1.434 2.533 ( 1.212 -1.212 1.770) 2.463 6.354 ( -0.884 0.884 -0.570) 1.374 6.392 ( 0.874 -0.874 1.620) 2.038 6.627 ( -1.358 1.358 -1.273) 2.304 6.798 ( 0.418 -0.418 0.749) 0.954 6.879 ( -0.178 0.178 0.494) 0.555 6.880 ( 0.135 -0.135 0.195) 0.273 8.212 ( 0.024 -0.024 0.108) 0.113 8.230 ( 0.641 -0.641 1.665) 1.896 8.356 ( 0.113 -0.113 -0.214) 0.268 15.702 ( 0.782 -0.782 0.014) 1.106 15.713 ( 0.794 -0.794 1.977) 2.273 16.287 ( 0.050 -0.050 -0.010) 0.072 17.590 ( -0.394 0.394 -0.109) 0.568 17.612 ( 0.676 -0.676 1.284) 1.601 18.085 ( -1.528 1.528 -4.147) 4.676 ======================= 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 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.081 ( 5.174 -5.174 -1.854) 7.549 1.122 ( 3.192 -3.192 1.599) 4.789 1.560 ( -2.194 2.194 -2.256) 3.836 1.591 ( -1.486 1.486 -0.946) 2.305 1.739 ( 8.853 -8.853 -3.429) 12.981 1.929 ( 2.178 -2.178 0.058) 3.080 2.269 ( -3.864 3.864 -2.324) 5.937 2.325 ( -0.808 0.808 -2.310) 2.577 2.388 ( -5.632 5.632 4.720) 9.259 2.437 ( 1.469 -1.469 0.784) 2.221 2.514 ( 1.659 -1.659 0.384) 2.377 2.521 ( 0.913 -0.913 1.080) 1.683 6.363 ( -0.360 0.360 -0.375) 0.632 6.384 ( 1.321 -1.321 1.425) 2.350 6.613 ( 0.174 -0.174 -3.408) 3.416 6.798 ( 0.329 -0.329 0.787) 0.914 6.873 ( 0.405 -0.405 -0.399) 0.698 6.882 ( 0.317 -0.317 0.319) 0.551 8.212 ( 0.090 -0.090 0.019) 0.128 8.230 ( 0.945 -0.945 1.395) 1.931 8.356 ( -0.241 0.241 -0.087) 0.351 15.693 ( 0.039 -0.039 -0.034) 0.064 15.726 ( 0.425 -0.425 2.589) 2.658 16.288 ( -0.059 0.059 0.089) 0.122 17.596 ( -0.139 0.139 0.045) 0.202 17.605 ( 0.932 -0.932 0.777) 1.530 18.092 ( -2.563 2.563 -2.826) 4.596 ======================= 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 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.897 ( 7.086 -7.086 -5.825) 11.591 1.008 ( 7.194 -7.194 -0.422) 10.182 1.375 ( 12.096 -12.096 -6.261) 18.217 1.636 ( -2.639 2.639 -0.017) 3.731 1.655 ( -2.299 2.299 -0.403) 3.276 1.892 ( 2.396 -2.396 1.393) 3.664 2.252 ( -0.654 0.654 -5.092) 5.176 2.305 ( 0.446 -0.446 -1.841) 1.946 2.402 ( 1.794 -1.794 -0.148) 2.541 2.468 ( 2.199 -2.199 -0.576) 3.163 2.495 ( 2.226 -2.226 0.563) 3.198 2.647 ( -8.629 8.629 6.720) 13.932 6.362 ( 0.235 -0.235 -0.146) 0.363 6.367 ( 1.500 -1.500 1.293) 2.484 6.547 ( 1.631 -1.631 -4.431) 4.995 6.800 ( 0.223 -0.223 0.752) 0.816 6.855 ( 0.567 -0.567 -0.838) 1.160 6.872 ( 0.769 -0.769 0.129) 1.096 8.209 ( 0.128 -0.128 -0.028) 0.184 8.221 ( 0.823 -0.823 0.750) 1.384 8.363 ( -0.254 0.254 0.290) 0.461 15.700 ( -0.746 0.746 -0.051) 1.056 15.750 ( 0.151 -0.151 2.703) 2.712 16.292 ( -0.143 0.143 0.132) 0.242 17.589 ( 0.767 -0.767 -0.031) 1.085 17.597 ( 0.171 -0.171 0.125) 0.272 18.133 ( -3.010 3.010 -1.337) 4.462 ======================= 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 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.647 ( 8.495 -8.495 -7.008) 13.908 0.807 ( 9.751 -9.751 -1.030) 13.829 1.025 ( 13.837 -13.837 -3.576) 19.892 1.695 ( -2.393 2.393 0.135) 3.386 1.706 ( -2.338 2.338 -0.378) 3.328 1.851 ( 2.219 -2.219 0.612) 3.198 2.211 ( -0.088 0.088 -3.349) 3.351 2.269 ( 1.283 -1.283 -0.876) 2.015 2.359 ( 1.695 -1.695 -0.392) 2.429 2.407 ( 2.336 -2.336 -0.841) 3.409 2.438 ( 3.010 -3.010 0.027) 4.256 2.887 ( -7.182 7.182 4.096) 10.952 6.348 ( 1.404 -1.404 1.276) 2.360 6.350 ( 0.684 -0.684 0.010) 0.967 6.453 ( 2.420 -2.420 -3.814) 5.124 6.804 ( 0.141 -0.141 0.640) 0.670 6.832 ( 0.564 -0.564 -0.901) 1.203 6.852 ( 1.028 -1.028 -0.003) 1.453 8.206 ( 0.117 -0.117 -0.026) 0.167 8.212 ( 0.494 -0.494 0.248) 0.741 8.371 ( -0.115 0.115 0.401) 0.433 15.723 ( -1.293 1.293 -0.026) 1.829 15.775 ( -0.009 0.009 1.960) 1.960 16.297 ( -0.176 0.176 0.092) 0.265 17.573 ( 0.403 -0.403 -0.473) 0.740 17.591 ( 0.439 -0.439 0.097) 0.629 18.190 ( -2.781 2.781 -0.328) 3.947 ======================= 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 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.394 ( 9.234 -9.234 -0.000) 13.059 0.560 ( 11.559 -11.559 -0.000) 16.347 0.684 ( 14.790 -14.790 -0.000) 20.916 1.742 ( -1.685 1.685 0.000) 2.382 1.748 ( -1.572 1.572 0.000) 2.223 1.812 ( 1.482 -1.482 -0.000) 2.096 2.191 ( -0.046 0.046 0.000) 0.066 2.234 ( 1.314 -1.314 -0.000) 1.858 2.322 ( 1.287 -1.287 -0.000) 1.821 2.351 ( 2.081 -2.081 -0.000) 2.943 2.369 ( 2.918 -2.918 -0.000) 4.127 3.049 ( -5.039 5.039 0.000) 7.126 6.331 ( 0.957 -0.957 -0.000) 1.354 6.333 ( 0.811 -0.811 -0.000) 1.147 6.372 ( 2.357 -2.357 -0.000) 3.334 6.807 ( 0.082 -0.082 -0.000) 0.116 6.814 ( 0.409 -0.409 -0.000) 0.578 6.829 ( 0.963 -0.963 -0.000) 1.363 8.204 ( 0.073 -0.073 -0.000) 0.103 8.205 ( 0.203 -0.203 -0.000) 0.288 8.375 ( -0.003 0.003 0.000) 0.005 15.754 ( -1.354 1.354 0.000) 1.915 15.788 ( -0.051 0.051 0.000) 0.072 16.301 ( -0.156 0.156 0.000) 0.220 17.564 ( 0.065 -0.065 -0.000) 0.092 17.580 ( 0.530 -0.530 -0.000) 0.749 18.243 ( -2.008 2.008 0.000) 2.840 ======================= 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 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.547 ( -0.000 0.000 12.441) 12.441 0.547 ( -0.000 0.000 12.441) 12.441 1.114 ( -0.000 0.000 22.903) 22.903 1.662 ( 0.000 -0.000 -4.884) 4.884 1.751 ( 0.000 -0.000 -2.151) 2.151 1.751 ( 0.000 -0.000 -2.151) 2.151 2.187 ( -0.000 0.000 0.270) 0.270 2.187 ( -0.000 0.000 0.270) 0.270 2.334 ( -0.000 0.000 1.592) 1.592 2.413 ( -0.000 0.000 4.017) 4.017 2.413 ( -0.000 0.000 4.017) 4.017 3.041 ( 0.000 -0.000 -5.663) 5.663 6.293 ( 0.000 -0.000 -0.823) 0.823 6.293 ( 0.000 -0.000 -0.823) 0.823 6.492 ( -0.000 0.000 6.949) 6.949 6.822 ( -0.000 0.000 0.699) 0.699 6.822 ( -0.000 0.000 0.699) 0.699 6.840 ( -0.000 0.000 1.374) 1.374 8.207 ( -0.000 0.000 0.259) 0.259 8.207 ( -0.000 0.000 0.259) 0.259 8.409 ( -0.000 0.000 1.235) 1.235 15.788 ( 0.000 -0.000 -0.063) 0.063 15.802 ( -0.000 0.000 1.065) 1.065 16.299 ( 0.000 -0.000 -0.151) 0.151 17.558 ( 0.000 -0.000 -0.301) 0.301 17.558 ( 0.000 -0.000 -0.301) 0.301 18.175 ( 0.000 -0.000 -4.907) 4.907 ======================= 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 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.730 ( -3.664 3.664 11.253) 12.389 0.766 ( -6.394 6.394 11.301) 14.473 1.359 ( -0.048 0.048 20.343) 20.344 1.600 ( 0.206 -0.206 -5.485) 5.492 1.713 ( 0.594 -0.594 -3.229) 3.337 1.766 ( -3.564 3.564 -2.413) 5.588 2.199 ( -0.645 0.645 -0.204) 0.935 2.204 ( -1.006 1.006 0.282) 1.450 2.367 ( -1.206 1.206 1.901) 2.554 2.459 ( -0.080 0.080 3.699) 3.701 2.463 ( -0.475 0.475 3.594) 3.657 2.917 ( 4.437 -4.437 -6.704) 9.183 6.291 ( -0.688 0.688 -0.949) 1.360 6.311 ( -2.310 2.310 -1.103) 3.449 6.562 ( 0.761 -0.761 6.779) 6.864 6.823 ( 0.487 -0.487 0.851) 1.095 6.836 ( -0.500 0.500 0.780) 1.053 6.861 ( -0.359 0.359 1.279) 1.376 8.210 ( 0.007 -0.007 0.321) 0.321 8.214 ( -0.327 0.327 0.499) 0.680 8.410 ( 1.005 -1.005 1.174) 1.843 15.778 ( 0.784 -0.784 -0.044) 1.110 15.796 ( 1.702 -1.702 1.895) 3.063 16.296 ( 0.107 -0.107 -0.115) 0.189 17.558 ( -0.351 0.351 -0.309) 0.584 17.571 ( -1.285 1.285 -0.067) 1.818 18.112 ( 0.218 -0.218 -5.815) 5.824 ======================= 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 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.938 ( -4.211 4.211 9.390) 11.120 1.039 ( -6.497 6.497 9.886) 13.497 1.508 ( 1.306 -1.306 -1.382) 2.307 1.602 ( -2.909 2.909 11.425) 12.143 1.655 ( 0.920 -0.920 -3.950) 4.159 1.843 ( -4.294 4.294 -0.507) 6.094 2.196 ( -0.089 0.089 -2.532) 2.535 2.231 ( -1.499 1.499 -0.572) 2.196 2.426 ( -1.717 1.717 2.396) 3.411 2.494 ( 0.121 -0.121 2.671) 2.677 2.501 ( 0.341 -0.341 1.715) 1.782 2.716 ( 6.336 -6.336 -5.992) 10.780 6.302 ( -1.186 1.186 -0.944) 1.925 6.358 ( -2.693 2.693 -1.005) 3.938 6.606 ( 1.171 -1.171 4.753) 5.033 6.822 ( 0.574 -0.574 0.970) 1.265 6.858 ( -0.638 0.638 0.778) 1.191 6.880 ( -0.167 0.167 0.892) 0.923 8.213 ( 0.033 -0.033 0.299) 0.303 8.233 ( -0.538 0.538 1.066) 1.309 8.393 ( 1.428 -1.428 0.768) 2.160 15.754 ( 1.239 -1.239 -0.004) 1.752 15.779 ( 2.003 -2.003 2.640) 3.873 16.292 ( 0.149 -0.149 -0.067) 0.221 17.566 ( -0.571 0.571 -0.268) 0.851 17.607 ( -1.312 1.312 0.925) 2.073 18.040 ( -0.144 0.144 -6.554) 6.557 ======================= 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 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.114 ( -2.742 2.742 7.568) 8.504 1.234 ( -0.902 0.902 7.628) 7.733 1.444 ( -0.595 0.595 -4.623) 4.699 1.588 ( 0.812 -0.812 -4.281) 4.433 1.839 ( -5.300 5.300 11.826) 14.002 1.931 ( -3.150 3.150 1.302) 4.642 2.127 ( 1.867 -1.867 -7.079) 7.556 2.256 ( -1.707 1.707 -1.357) 2.770 2.425 ( 4.797 -4.797 -4.392) 8.081 2.482 ( -0.209 0.209 2.457) 2.475 2.516 ( -0.370 0.370 1.348) 1.445 2.586 ( 1.910 -1.910 0.530) 2.753 6.321 ( -1.333 1.333 -0.799) 2.048 6.402 ( -1.663 1.663 -0.072) 2.353 6.613 ( 1.202 -1.202 1.353) 2.173 6.820 ( 0.580 -0.580 1.022) 1.310 6.879 ( -0.428 0.428 0.635) 0.878 6.887 ( 0.173 -0.173 0.347) 0.424 8.215 ( 0.071 -0.071 0.200) 0.223 8.259 ( -0.249 0.249 1.825) 1.859 8.367 ( 1.226 -1.226 -0.020) 1.733 15.726 ( 1.242 -1.242 0.008) 1.756 15.769 ( 1.602 -1.602 2.980) 3.743 16.289 ( 0.104 -0.104 0.006) 0.147 17.577 ( -0.622 0.622 -0.164) 0.895 17.642 ( -0.079 0.079 2.198) 2.201 17.982 ( -1.651 1.651 -6.743) 7.136 ======================= 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 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.206 ( 5.980 -5.980 0.445) 8.469 1.208 ( 1.219 -1.219 4.791) 5.092 1.482 ( -3.504 3.504 0.422) 4.973 1.541 ( -0.988 0.988 -3.216) 3.507 1.895 ( 8.582 -8.582 -4.273) 12.867 1.979 ( 0.595 -0.595 3.295) 3.400 2.137 ( -7.873 7.873 1.063) 11.185 2.276 ( -1.448 1.448 -1.511) 2.545 2.316 ( -0.822 0.822 -2.335) 2.608 2.480 ( 1.554 -1.554 0.938) 2.390 2.543 ( -0.263 0.263 1.210) 1.266 2.561 ( 1.693 -1.693 0.737) 2.505 6.341 ( -1.097 1.097 -0.534) 1.640 6.429 ( 0.047 -0.047 1.575) 1.577 6.582 ( 1.072 -1.072 -2.224) 2.691 6.818 ( 0.536 -0.536 0.946) 1.212 6.880 ( 0.508 -0.508 -0.179) 0.741 6.890 ( -0.023 0.023 0.403) 0.405 8.214 ( 0.114 -0.114 0.083) 0.181 8.275 ( 1.062 -1.062 2.113) 2.593 8.346 ( -0.033 0.033 -0.661) 0.663 15.702 ( 0.806 -0.806 -0.010) 1.140 15.773 ( 1.007 -1.007 2.726) 3.076 16.288 ( 0.007 -0.007 0.076) 0.076 17.589 ( -0.501 0.501 -0.041) 0.709 17.650 ( 1.572 -1.572 2.011) 2.998 17.975 ( -3.685 3.685 -5.024) 7.239 ======================= 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 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.035 ( 8.262 -8.262 -1.583) 11.792 1.158 ( 5.684 -5.684 1.106) 8.113 1.548 ( 1.679 -1.679 1.584) 2.854 1.569 ( -2.992 2.992 -0.715) 4.291 1.626 ( 6.562 -6.562 -5.035) 10.558 1.974 ( 2.799 -2.799 2.331) 4.593 2.183 ( -0.993 0.993 -3.369) 3.649 2.286 ( -0.652 0.652 -0.980) 1.345 2.445 ( 1.990 -1.990 0.093) 2.816 2.490 ( -9.960 9.960 2.834) 14.367 2.520 ( 2.376 -2.376 0.099) 3.362 2.543 ( 1.251 -1.251 0.620) 1.875 6.356 ( -0.558 0.558 -0.222) 0.819 6.434 ( 1.855 -1.855 3.139) 4.091 6.522 ( 0.854 -0.854 -4.342) 4.506 6.817 ( 0.422 -0.422 0.684) 0.908 6.862 ( 0.742 -0.742 -0.454) 1.144 6.888 ( 0.454 -0.454 0.166) 0.663 8.212 ( 0.145 -0.145 0.012) 0.205 8.258 ( 1.642 -1.642 0.847) 2.472 8.354 ( -0.706 0.706 -0.045) 0.999 15.692 ( 0.062 -0.062 -0.021) 0.091 15.782 ( 0.448 -0.448 1.745) 1.856 16.290 ( -0.088 0.088 0.078) 0.147 17.597 ( -0.225 0.225 0.028) 0.319 17.623 ( 1.892 -1.892 0.601) 2.743 18.029 ( -4.352 4.352 -2.016) 6.477 ======================= 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 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.820 ( 9.526 -9.526 -0.000) 13.472 1.005 ( 8.136 -8.136 -0.000) 11.506 1.306 ( 12.847 -12.847 -0.000) 18.168 1.635 ( -2.970 2.970 0.000) 4.200 1.644 ( -2.859 2.859 0.000) 4.043 1.917 ( 3.114 -3.114 -0.000) 4.405 2.182 ( -0.667 0.667 0.000) 0.943 2.283 ( 0.403 -0.403 -0.000) 0.569 2.399 ( 2.016 -2.016 -0.000) 2.851 2.461 ( 2.697 -2.697 -0.000) 3.814 2.503 ( 2.532 -2.532 -0.000) 3.581 2.726 ( -9.166 9.166 0.000) 12.962 6.359 ( 0.116 -0.116 -0.000) 0.163 6.405 ( 2.468 -2.468 -0.000) 3.490 6.468 ( 1.292 -1.292 -0.000) 1.828 6.814 ( 0.262 -0.262 -0.000) 0.370 6.841 ( 0.778 -0.778 -0.000) 1.100 6.874 ( 0.857 -0.857 -0.000) 1.212 8.209 ( 0.147 -0.147 -0.000) 0.208 8.231 ( 1.105 -1.105 -0.000) 1.563 8.368 ( -0.432 0.432 0.000) 0.610 15.700 ( -0.742 0.742 0.000) 1.050 15.787 ( 0.081 -0.081 -0.000) 0.115 16.293 ( -0.151 0.151 0.000) 0.214 17.589 ( 1.248 -1.248 -0.000) 1.765 17.598 ( 0.135 -0.135 -0.000) 0.191 18.112 ( -3.828 3.828 0.000) 5.414 ======================= 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 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.825 ( -0.000 0.000 12.293) 12.293 0.825 ( -0.000 0.000 12.293) 12.293 1.542 ( 0.000 -0.000 -5.515) 5.515 1.594 ( -0.000 0.000 19.891) 19.891 1.673 ( 0.000 -0.000 -4.876) 4.876 1.673 ( 0.000 -0.000 -4.876) 4.876 2.202 ( -0.000 0.000 0.980) 0.980 2.202 ( -0.000 0.000 0.980) 0.980 2.371 ( -0.000 0.000 1.567) 1.567 2.500 ( -0.000 0.000 3.548) 3.548 2.500 ( -0.000 0.000 3.548) 3.548 2.879 ( 0.000 -0.000 -8.770) 8.770 6.271 ( 0.000 -0.000 -1.028) 1.028 6.271 ( 0.000 -0.000 -1.028) 1.028 6.652 ( -0.000 0.000 6.853) 6.853 6.839 ( -0.000 0.000 0.773) 0.773 6.839 ( -0.000 0.000 0.773) 0.773 6.872 ( -0.000 0.000 1.364) 1.364 8.214 ( -0.000 0.000 0.387) 0.387 8.214 ( -0.000 0.000 0.387) 0.387 8.435 ( -0.000 0.000 1.048) 1.048 15.787 ( 0.000 -0.000 -0.062) 0.062 15.841 ( -0.000 0.000 2.403) 2.403 16.297 ( 0.000 -0.000 -0.055) 0.055 17.551 ( 0.000 -0.000 -0.285) 0.285 17.551 ( 0.000 -0.000 -0.285) 0.285 18.049 ( 0.000 -0.000 -6.049) 6.049 ======================= 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 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.985 ( -2.037 2.037 11.340) 11.700 1.021 ( -4.909 4.909 11.296) 13.259 1.477 ( 0.439 -0.439 -5.016) 5.055 1.610 ( 0.104 -0.104 -6.017) 6.019 1.644 ( -2.699 2.699 -3.379) 5.098 1.816 ( -0.950 0.950 15.180) 15.240 2.203 ( 0.966 -0.966 0.422) 1.429 2.214 ( -0.141 0.141 0.555) 0.590 2.407 ( -1.663 1.663 1.572) 2.829 2.532 ( 0.339 -0.339 2.718) 2.760 2.533 ( 0.385 -0.385 2.293) 2.357 2.737 ( 3.052 -3.052 -9.231) 10.191 6.269 ( -0.728 0.728 -0.934) 1.390 6.285 ( -2.116 2.116 -1.113) 3.193 6.702 ( 1.700 -1.700 5.365) 5.879 6.843 ( 0.354 -0.354 0.793) 0.937 6.854 ( -0.523 0.523 0.744) 1.049 6.888 ( -0.092 0.092 0.999) 1.007 8.218 ( 0.051 -0.051 0.353) 0.361 8.227 ( -0.661 0.661 0.537) 1.079 8.433 ( 1.085 -1.085 0.807) 1.734 15.777 ( 0.750 -0.750 -0.039) 1.061 15.852 ( 1.505 -1.505 2.819) 3.532 16.295 ( 0.116 -0.116 -0.015) 0.165 17.552 ( -0.355 0.355 -0.233) 0.554 17.572 ( -1.937 1.937 0.145) 2.743 17.975 ( 0.581 -0.581 -5.996) 6.052 ======================= 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 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.154 ( -2.274 2.274 9.728) 10.246 1.255 ( -4.899 4.899 8.993) 11.352 1.410 ( 1.226 -1.226 -3.850) 4.222 1.537 ( 0.051 -0.051 -6.637) 6.638 1.717 ( -7.763 7.763 -3.941) 11.664 1.977 ( 0.419 -0.419 12.517) 12.531 2.157 ( 3.156 -3.156 -0.853) 4.544 2.222 ( -0.507 0.507 -0.227) 0.752 2.471 ( -2.231 2.231 1.476) 3.483 2.474 ( 4.416 -4.416 -5.825) 8.540 2.543 ( 0.869 -0.869 1.548) 1.977 2.613 ( 0.836 -0.836 -1.609) 1.997 6.282 ( -1.250 1.250 -0.694) 1.900 6.333 ( -3.053 3.053 -1.006) 4.433 6.695 ( 3.022 -3.022 2.957) 5.197 6.842 ( 0.459 -0.459 0.768) 1.006 6.874 ( -0.568 0.568 0.589) 0.996 6.895 ( 0.155 -0.155 0.455) 0.505 8.220 ( 0.110 -0.110 0.230) 0.277 8.255 ( -1.181 1.181 0.813) 1.858 8.407 ( 1.821 -1.821 0.417) 2.609 15.754 ( 1.211 -1.211 -0.010) 1.713 15.843 ( 1.930 -1.930 2.660) 3.811 16.292 ( 0.140 -0.140 0.022) 0.199 17.561 ( -0.602 0.602 -0.150) 0.865 17.636 ( -2.712 2.712 1.722) 4.204 17.892 ( 0.595 -0.595 -6.087) 6.145 ======================= 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 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.285 ( -0.179 0.179 7.202) 7.206 1.322 ( 3.904 -3.904 -0.718) 5.568 1.422 ( -3.442 3.442 3.153) 5.800 1.469 ( -0.984 0.984 -5.952) 6.112 1.889 ( -9.253 9.253 -3.091) 13.446 2.028 ( 5.578 -5.578 -0.547) 7.908 2.092 ( 0.730 -0.730 8.245) 8.310 2.235 ( -1.063 1.063 -0.489) 1.581 2.302 ( 3.177 -3.177 -6.239) 7.688 2.523 ( 0.581 -0.581 1.127) 1.395 2.535 ( -0.718 0.718 0.282) 1.054 2.597 ( 0.890 -0.890 0.312) 1.297 6.307 ( -1.411 1.411 -0.354) 2.027 6.394 ( -2.953 2.953 -0.363) 4.192 6.638 ( 3.776 -3.776 0.649) 5.380 6.839 ( 0.501 -0.501 0.541) 0.892 6.890 ( -0.338 0.338 0.277) 0.553 6.891 ( 0.477 -0.477 0.025) 0.674 8.218 ( 0.145 -0.145 0.087) 0.223 8.294 ( -1.244 1.244 0.984) 2.016 8.363 ( 2.122 -2.122 -0.197) 3.008 15.726 ( 1.241 -1.241 -0.003) 1.755 15.827 ( 1.604 -1.604 1.646) 2.802 16.290 ( 0.077 -0.077 0.041) 0.117 17.574 ( -0.675 0.675 -0.054) 0.957 17.710 ( 0.259 -0.259 3.855) 3.872 17.833 ( -2.696 2.696 -6.035) 7.139 ======================= 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 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.200 ( 6.693 -6.693 -0.000) 9.465 1.276 ( 3.950 -3.950 -0.000) 5.586 1.491 ( -3.287 3.287 0.000) 4.649 1.509 ( -3.030 3.030 0.000) 4.285 1.811 ( 9.178 -9.178 -0.000) 12.980 2.036 ( -0.318 0.318 0.000) 0.449 2.145 ( -0.365 0.365 0.000) 0.516 2.258 ( -1.213 1.213 0.000) 1.715 2.293 ( -7.285 7.285 0.000) 10.303 2.490 ( 1.918 -1.918 -0.000) 2.713 2.558 ( -0.277 0.277 0.000) 0.392 2.569 ( 1.815 -1.815 -0.000) 2.567 6.334 ( -1.163 1.163 0.000) 1.644 6.451 ( -2.069 2.069 0.000) 2.926 6.551 ( 3.911 -3.911 -0.000) 5.531 6.831 ( 0.490 -0.490 -0.000) 0.693 6.877 ( 0.722 -0.722 -0.000) 1.021 6.895 ( 0.030 -0.030 -0.000) 0.043 8.215 ( 0.152 -0.152 -0.000) 0.215 8.309 ( 2.274 -2.274 -0.000) 3.217 8.331 ( -1.234 1.234 0.000) 1.745 15.702 ( 0.816 -0.816 -0.000) 1.154 15.808 ( 0.985 -0.985 -0.000) 1.392 16.289 ( -0.011 0.011 0.000) 0.015 17.588 ( -0.542 0.542 0.000) 0.767 17.681 ( 2.747 -2.747 -0.000) 3.885 17.906 ( -5.265 5.265 0.000) 7.446 ======================= 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 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.092 ( -0.000 0.000 11.429) 11.429 1.092 ( -0.000 0.000 11.429) 11.429 1.433 ( 0.000 -0.000 -3.796) 3.796 1.533 ( 0.000 -0.000 -7.565) 7.565 1.533 ( 0.000 -0.000 -7.565) 7.565 2.003 ( -0.000 0.000 16.766) 16.766 2.224 ( -0.000 0.000 0.814) 0.814 2.224 ( -0.000 0.000 0.814) 0.814 2.400 ( -0.000 0.000 0.957) 0.957 2.564 ( -0.000 0.000 2.017) 2.017 2.564 ( -0.000 0.000 2.017) 2.017 2.651 ( 0.000 -0.000 -11.543) 11.543 6.251 ( 0.000 -0.000 -0.725) 0.725 6.251 ( 0.000 -0.000 -0.725) 0.725 6.779 ( -0.000 0.000 4.189) 4.189 6.854 ( -0.000 0.000 0.508) 0.508 6.854 ( -0.000 0.000 0.508) 0.508 6.898 ( -0.000 0.000 0.839) 0.839 8.223 ( -0.000 0.000 0.300) 0.300 8.223 ( -0.000 0.000 0.300) 0.300 8.453 ( -0.000 0.000 0.545) 0.545 15.785 ( 0.000 -0.000 -0.038) 0.038 15.899 ( -0.000 0.000 2.369) 2.369 16.296 ( -0.000 0.000 0.014) 0.014 17.546 ( 0.000 -0.000 -0.168) 0.168 17.546 ( 0.000 -0.000 -0.168) 0.168 17.924 ( 0.000 -0.000 -4.510) 4.510 ======================= 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 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.229 ( -1.147 1.147 10.246) 10.374 1.258 ( -3.362 3.362 9.262) 10.411 1.395 ( 0.304 -0.304 -1.850) 1.899 1.447 ( -0.354 0.354 -8.400) 8.415 1.500 ( -5.064 5.064 -7.551) 10.407 2.159 ( 1.816 -1.816 13.718) 13.957 2.212 ( 1.702 -1.702 0.476) 2.454 2.224 ( 0.442 -0.442 0.275) 0.683 2.432 ( -1.964 1.964 0.602) 2.841 2.475 ( 3.136 -3.136 -10.233) 11.153 2.574 ( 0.561 -0.561 0.979) 1.261 2.596 ( -0.810 0.810 -0.283) 1.180 6.253 ( -0.743 0.743 -0.390) 1.121 6.267 ( -1.905 1.905 -0.465) 2.735 6.787 ( 2.289 -2.289 1.941) 3.775 6.856 ( 0.205 -0.205 0.320) 0.431 6.867 ( -0.573 0.573 0.383) 0.897 6.904 ( 0.118 -0.118 0.377) 0.413 8.224 ( 0.087 -0.087 0.156) 0.199 8.236 ( -0.905 0.905 0.236) 1.301 8.445 ( 1.111 -1.111 0.270) 1.595 15.777 ( 0.733 -0.733 -0.016) 1.037 15.905 ( 1.326 -1.326 1.464) 2.379 16.295 ( 0.115 -0.115 0.018) 0.163 17.548 ( -0.362 0.362 -0.085) 0.519 17.577 ( -2.766 2.766 0.202) 3.917 17.869 ( 1.281 -1.281 -2.779) 3.318 ======================= 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 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.355 ( -0.360 0.360 0.000) 0.510 1.362 ( -2.253 2.253 0.000) 3.186 1.364 ( 0.340 -0.340 -0.000) 0.481 1.395 ( -1.010 1.010 0.000) 1.428 1.635 ( -10.410 10.410 0.000) 14.721 2.144 ( 4.270 -4.270 -0.000) 6.039 2.206 ( 2.982 -2.982 -0.000) 4.217 2.220 ( -0.111 0.111 0.000) 0.157 2.319 ( 3.270 -3.270 -0.000) 4.624 2.488 ( -2.416 2.416 0.000) 3.417 2.561 ( 1.137 -1.137 -0.000) 1.608 2.607 ( -0.146 0.146 0.000) 0.206 6.274 ( -1.268 1.268 0.000) 1.793 6.321 ( -3.038 3.038 0.000) 4.297 6.729 ( 3.609 -3.609 -0.000) 5.103 6.851 ( 0.353 -0.353 -0.000) 0.500 6.882 ( -0.512 0.512 0.000) 0.724 6.900 ( 0.326 -0.326 -0.000) 0.461 8.222 ( 0.145 -0.145 -0.000) 0.205 8.265 ( -1.476 1.476 0.000) 2.088 8.412 ( 1.968 -1.968 -0.000) 2.783 15.754 ( 1.203 -1.203 -0.000) 1.701 15.876 ( 1.840 -1.840 -0.000) 2.602 16.292 ( 0.129 -0.129 -0.000) 0.183 17.559 ( -0.616 0.616 0.000) 0.871 17.667 ( -4.826 4.826 0.000) 6.824 17.808 ( 2.507 -2.507 -0.000) 3.546 ======================= 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 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.308 ( -0.000 0.000 0.000) 0.000 1.308 ( -0.000 0.000 0.000) 0.000 1.360 ( 0.000 -0.000 -0.000) 0.000 1.360 ( 0.000 -0.000 -0.000) 0.000 1.388 ( -0.000 0.000 0.000) 0.000 2.234 ( -0.000 0.000 0.000) 0.000 2.234 ( -0.000 0.000 0.000) 0.000 2.306 ( -0.000 0.000 0.000) 0.000 2.406 ( 0.000 -0.000 -0.000) 0.000 2.411 ( -0.000 0.000 0.000) 0.000 2.587 ( -0.000 0.000 0.000) 0.000 2.587 ( -0.000 0.000 0.000) 0.000 6.242 ( -0.000 0.000 0.000) 0.000 6.242 ( -0.000 0.000 0.000) 0.000 6.828 ( -0.000 0.000 0.000) 0.000 6.860 ( -0.000 0.000 0.000) 0.000 6.860 ( -0.000 0.000 0.000) 0.000 6.907 ( -0.000 0.000 0.000) 0.000 8.226 ( -0.000 0.000 0.000) 0.000 8.226 ( -0.000 0.000 0.000) 0.000 8.459 ( -0.000 0.000 0.000) 0.000 15.785 ( -0.000 0.000 0.000) 0.000 15.929 ( -0.000 0.000 0.000) 0.000 16.297 ( -0.000 0.000 0.000) 0.000 17.544 ( -0.000 0.000 0.000) 0.000 17.544 ( -0.000 0.000 0.000) 0.000 17.870 ( -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 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.630 ( -0.000 6.820 11.359) 13.249 0.743 ( -0.000 13.753 8.376) 16.103 1.135 ( -0.000 2.826 20.970) 21.159 1.656 ( 0.000 -0.513 -4.966) 4.992 1.723 ( 0.000 -2.488 -1.673) 2.998 1.824 ( -0.000 4.823 -0.575) 4.857 2.187 ( 0.000 0.018 -0.276) 0.276 2.237 ( -0.000 3.337 -0.544) 3.382 2.357 ( -0.000 1.757 1.853) 2.553 2.420 ( -0.000 0.860 3.686) 3.785 2.437 ( -0.000 2.301 3.029) 3.804 2.936 ( 0.000 -8.326 -5.461) 9.957 6.320 ( -0.000 2.170 -1.287) 2.523 6.337 ( -0.000 3.233 -0.234) 3.242 6.478 ( -0.000 -1.084 6.106) 6.201 6.815 ( -0.000 -0.320 0.665) 0.738 6.827 ( -0.000 0.458 0.736) 0.867 6.854 ( -0.000 0.901 1.162) 1.470 8.207 ( -0.000 0.025 0.257) 0.259 8.213 ( -0.000 0.535 0.481) 0.720 8.389 ( 0.000 -1.328 0.981) 1.651 15.747 ( 0.000 -3.155 0.554) 3.203 15.790 ( -0.000 -0.235 0.310) 0.389 16.297 ( 0.000 -0.158 -0.162) 0.226 17.566 ( -0.000 0.749 0.124) 0.759 17.582 ( -0.000 1.377 -0.228) 1.396 18.165 ( 0.000 -1.120 -4.813) 4.941 ======================= 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 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.856 ( -3.243 7.286 9.819) 12.650 0.984 ( -1.873 10.271 7.885) 13.084 1.399 ( -1.590 4.665 16.808) 17.515 1.592 ( -0.530 -0.469 -5.155) 5.203 1.672 ( -0.126 -3.111 -2.038) 3.721 1.880 ( -0.023 5.284 0.166) 5.287 2.194 ( -2.658 -0.266 -1.435) 3.032 2.264 ( -0.502 2.564 -1.240) 2.892 2.405 ( -0.594 1.792 2.405) 3.057 2.472 ( 0.049 1.415 3.057) 3.369 2.488 ( 0.154 1.873 1.382) 2.333 2.743 ( 3.604 -10.327 -5.759) 12.362 6.326 ( -0.050 2.124 -1.638) 2.682 6.382 ( -0.281 3.288 0.492) 3.337 6.533 ( -1.620 -1.536 4.494) 5.017 6.815 ( 0.730 -0.209 0.802) 1.104 6.847 ( -0.749 0.560 0.810) 1.237 6.875 ( 0.053 0.702 0.909) 1.150 8.211 ( 0.018 0.025 0.297) 0.299 8.229 ( 0.201 0.981 0.997) 1.413 8.378 ( 0.488 -1.467 0.594) 1.656 15.722 ( 0.022 -2.675 0.861) 2.811 15.781 ( 1.921 -0.197 0.678) 2.047 16.293 ( 0.092 -0.162 -0.120) 0.221 17.580 ( 0.367 1.424 0.098) 1.474 17.598 ( -0.702 0.756 0.517) 1.154 18.094 ( -0.825 -1.620 -5.604) 5.891 ======================= 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 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.061 ( -1.754 6.382 7.433) 9.953 1.165 ( -0.086 3.615 7.248) 8.100 1.498 ( 0.045 0.346 -4.619) 4.632 1.609 ( -0.173 -3.197 -1.565) 3.564 1.710 ( -5.416 6.937 11.558) 14.527 1.935 ( 0.552 3.339 1.206) 3.592 2.192 ( -2.371 0.009 -5.333) 5.836 2.278 ( -1.290 1.582 -1.814) 2.731 2.447 ( 2.913 -6.198 -5.138) 8.562 2.456 ( -0.115 0.858 2.716) 2.850 2.516 ( 0.639 1.738 1.794) 2.578 2.571 ( 2.054 -3.710 0.824) 4.319 6.332 ( -0.921 1.308 -1.780) 2.393 6.418 ( 1.444 1.847 1.848) 2.985 6.576 ( -2.735 -0.920 1.108) 3.091 6.814 ( 0.901 -0.098 0.921) 1.292 6.870 ( -0.575 0.436 0.718) 1.018 6.886 ( 0.265 0.305 0.442) 0.599 8.213 ( 0.072 0.017 0.254) 0.264 8.250 ( 0.851 1.010 1.671) 2.130 8.361 ( 0.330 -1.193 -0.017) 1.238 15.708 ( 0.049 -1.551 0.923) 1.806 15.764 ( 2.721 -0.036 1.367) 3.046 16.289 ( 0.112 -0.102 -0.046) 0.158 17.589 ( 0.326 0.976 -0.197) 1.048 17.623 ( 0.103 0.466 1.646) 1.714 18.031 ( -2.669 -1.261 -5.856) 6.558 ======================= 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 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.173 ( 3.154 0.000 3.154) 4.460 1.210 ( 3.995 0.000 3.995) 5.650 1.469 ( -3.370 0.000 -3.370) 4.765 1.574 ( -1.146 -0.000 -1.146) 1.621 1.911 ( 4.315 0.000 4.315) 6.103 1.972 ( 0.544 0.000 0.544) 0.769 2.112 ( -5.330 -0.000 -5.330) 7.538 2.296 ( -1.218 -0.000 -1.218) 1.722 2.328 ( -1.563 0.000 -1.563) 2.210 2.479 ( 1.718 0.000 1.718) 2.429 2.534 ( 0.746 0.000 0.746) 1.056 2.557 ( 1.337 -0.000 1.337) 1.891 6.334 ( -1.560 -0.000 -1.560) 2.206 6.431 ( 2.378 -0.000 2.378) 3.363 6.593 ( -1.795 0.000 -1.795) 2.539 6.813 ( 0.962 0.000 0.962) 1.361 6.882 ( 0.168 0.000 0.168) 0.238 6.886 ( 0.236 0.000 0.236) 0.334 8.215 ( 0.161 0.000 0.161) 0.227 8.262 ( 1.776 0.000 1.776) 2.512 8.351 ( -0.254 -0.000 -0.254) 0.359 15.705 ( 0.444 0.000 0.444) 0.628 15.755 ( 2.351 0.000 2.351) 3.325 16.288 ( 0.049 0.000 0.049) 0.069 17.591 ( -0.016 0.000 -0.016) 0.023 17.635 ( 1.484 -0.000 1.484) 2.098 18.005 ( -4.850 0.000 -4.850) 6.859 ======================= 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 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.888 ( -0.000 5.255 11.465) 12.612 0.952 ( -0.000 9.612 10.095) 13.939 1.533 ( 0.000 -0.662 -5.635) 5.673 1.566 ( -0.000 -0.211 16.144) 16.145 1.663 ( 0.000 -1.140 -3.879) 4.043 1.785 ( -0.000 7.285 -1.817) 7.508 2.182 ( 0.000 -1.385 -0.162) 1.395 2.228 ( -0.000 1.948 -0.057) 1.949 2.402 ( -0.000 2.285 1.986) 3.027 2.500 ( -0.000 -0.026 2.353) 2.353 2.502 ( -0.000 0.336 3.413) 3.429 2.792 ( 0.000 -7.328 -7.461) 10.458 6.286 ( 0.000 1.239 -1.586) 2.013 6.325 ( -0.000 4.412 -0.735) 4.473 6.619 ( -0.000 -2.823 6.006) 6.636 6.834 ( -0.000 -0.334 0.941) 0.999 6.845 ( -0.000 0.528 0.852) 1.003 6.879 ( -0.000 0.490 1.027) 1.138 8.215 ( -0.000 0.012 0.385) 0.385 8.226 ( -0.000 1.044 0.671) 1.241 8.412 ( 0.000 -1.869 0.970) 2.105 15.763 ( 0.000 -2.383 0.459) 2.427 15.814 ( -0.000 -1.290 2.101) 2.465 16.294 ( 0.000 -0.169 -0.065) 0.181 17.569 ( -0.000 1.609 0.149) 1.616 17.577 ( -0.000 1.651 -0.110) 1.654 18.037 ( 0.000 -1.069 -6.358) 6.447 ======================= 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 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.075 ( -0.688 5.521 9.652) 11.141 1.177 ( -2.504 7.294 9.090) 11.921 1.458 ( 0.884 -1.058 -5.062) 5.247 1.603 ( 0.485 -0.985 -4.194) 4.335 1.729 ( -3.257 4.408 6.951) 8.852 1.875 ( -1.453 4.590 3.348) 5.864 2.155 ( 0.245 -2.167 -1.585) 2.696 2.240 ( 0.261 1.362 -0.590) 1.508 2.458 ( -1.048 2.321 2.105) 3.304 2.485 ( 0.905 -4.610 -2.329) 5.243 2.536 ( 0.969 0.514 2.215) 2.472 2.631 ( 1.525 -4.871 -3.648) 6.274 6.286 ( -1.172 0.900 -1.739) 2.282 6.380 ( -0.366 5.674 -0.422) 5.701 6.631 ( 0.361 -4.449 3.880) 5.914 6.837 ( 0.752 -0.203 1.010) 1.275 6.866 ( -0.613 0.553 0.782) 1.138 6.891 ( 0.117 0.183 0.541) 0.583 8.218 ( 0.141 0.008 0.335) 0.363 8.253 ( -0.232 1.686 1.071) 2.011 8.392 ( 0.739 -2.312 0.531) 2.484 15.741 ( 0.239 -2.193 0.531) 2.269 15.816 ( 1.660 -1.042 2.447) 3.135 16.292 ( 0.090 -0.147 -0.010) 0.173 17.580 ( 1.045 1.724 0.058) 2.017 17.618 ( -1.885 1.783 1.209) 2.863 17.952 ( -0.768 -1.434 -6.745) 6.939 ======================= 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 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.227 ( 0.600 3.625 7.296) 8.169 1.316 ( 2.789 -1.256 4.543) 5.477 1.399 ( -1.689 1.264 -2.049) 2.941 1.543 ( 0.485 0.370 -3.871) 3.919 1.905 ( -8.945 7.183 -1.834) 11.617 1.978 ( -0.875 0.967 8.236) 8.339 2.064 ( 5.132 -4.378 -3.509) 7.604 2.251 ( -0.864 1.962 -0.673) 2.247 2.340 ( 1.581 -6.199 -4.814) 8.007 2.512 ( 0.034 0.826 2.023) 2.185 2.540 ( 1.113 0.735 0.415) 1.397 2.588 ( 0.488 -1.202 0.542) 1.406 6.293 ( -2.277 0.125 -1.430) 2.691 6.442 ( 0.805 5.545 0.401) 5.618 6.601 ( 0.405 -4.947 0.979) 5.059 6.836 ( 0.952 -0.101 0.945) 1.345 6.884 ( -0.369 0.289 0.519) 0.699 6.891 ( 0.351 -0.162 0.042) 0.389 8.219 ( 0.250 0.019 0.207) 0.326 8.289 ( 0.131 1.586 1.571) 2.237 8.359 ( 0.863 -2.065 -0.230) 2.250 15.722 ( 0.604 -1.155 0.290) 1.335 15.812 ( 2.193 -0.658 2.440) 3.346 16.289 ( 0.091 -0.062 0.048) 0.120 17.588 ( 0.725 1.280 0.153) 1.479 17.669 ( -0.335 0.155 2.598) 2.624 17.887 ( -3.432 0.100 -6.583) 7.425 ======================= 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 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.208 ( 6.873 -5.845 -0.079) 9.023 1.281 ( 5.778 -1.690 2.362) 6.467 1.444 ( -4.959 0.121 0.199) 4.964 1.549 ( -1.202 3.869 -0.462) 4.077 1.854 ( 9.060 -6.840 -4.557) 12.232 1.980 ( -2.755 -3.195 0.609) 4.263 2.122 ( -4.039 1.394 2.004) 4.719 2.260 ( -0.550 -0.516 -1.419) 1.607 2.318 ( -4.339 7.746 0.281) 8.883 2.497 ( 2.496 -1.208 0.120) 2.775 2.557 ( 0.425 -0.347 1.145) 1.270 2.572 ( 1.095 0.150 -0.020) 1.106 6.306 ( -2.838 -0.797 -0.749) 3.041 6.485 ( 2.311 1.285 2.394) 3.567 6.544 ( 0.656 -1.482 -2.398) 2.894 6.834 ( 1.016 0.002 0.664) 1.214 6.879 ( 0.668 -0.581 -0.256) 0.922 6.894 ( 0.020 0.010 0.214) 0.216 8.218 ( 0.328 0.031 0.080) 0.339 8.297 ( 1.678 -1.897 1.072) 2.750 8.344 ( -0.294 1.544 -0.312) 1.602 15.709 ( 0.972 0.224 0.072) 1.000 15.808 ( 1.868 -0.204 1.622) 2.483 16.289 ( 0.024 0.041 0.064) 0.079 17.595 ( 0.390 0.639 0.247) 0.789 17.665 ( 1.695 -2.640 0.963) 3.282 17.906 ( -6.280 2.836 -3.041) 7.532 ======================= 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 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.036 ( 9.482 -7.462 -0.000) 12.066 1.161 ( 7.045 -7.430 -0.000) 10.239 1.516 ( -5.775 0.821 0.000) 5.833 1.610 ( -1.830 3.728 0.000) 4.153 1.624 ( 13.791 -5.977 -0.000) 15.030 1.946 ( -0.950 -6.447 -0.000) 6.516 2.156 ( -1.520 0.776 0.000) 1.707 2.265 ( -1.432 -0.832 0.000) 1.656 2.451 ( 2.493 -1.847 -0.000) 3.103 2.480 ( -5.039 4.024 0.000) 6.449 2.524 ( 2.638 -1.752 -0.000) 3.167 2.601 ( -1.348 6.785 0.000) 6.918 6.320 ( -2.677 -1.575 0.000) 3.106 6.443 ( 0.918 -5.493 -0.000) 5.569 6.535 ( 3.621 4.384 0.000) 5.686 6.828 ( 0.951 0.141 -0.000) 0.961 6.860 ( 0.856 -0.744 -0.000) 1.134 6.890 ( 0.496 -0.409 -0.000) 0.643 8.214 ( 0.351 0.017 -0.000) 0.352 8.260 ( 1.401 -1.955 -0.000) 2.405 8.366 ( 0.168 1.936 0.000) 1.943 15.708 ( 1.066 1.611 0.000) 1.932 15.800 ( 1.229 0.161 -0.000) 1.239 16.291 ( -0.054 0.123 0.000) 0.134 17.598 ( 0.112 -0.061 -0.000) 0.127 17.619 ( 1.297 -2.664 -0.000) 2.963 17.996 ( -6.296 2.790 0.000) 6.886 ======================= 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 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.135 ( -0.000 3.520 10.380) 10.961 1.183 ( -0.000 7.039 10.343) 12.511 1.422 ( 0.000 -0.773 -3.840) 3.917 1.547 ( 0.000 0.951 -6.379) 6.450 1.614 ( 0.000 6.606 -6.660) 9.381 1.984 ( -0.000 -1.425 14.570) 14.639 2.181 ( 0.000 -3.046 0.037) 3.046 2.233 ( -0.000 0.681 0.389) 0.785 2.439 ( -0.000 2.821 1.248) 3.085 2.516 ( 0.000 -4.781 -3.142) 5.721 2.564 ( -0.000 0.067 1.964) 1.965 2.622 ( 0.000 -1.815 -5.491) 5.783 6.255 ( 0.000 0.341 -1.085) 1.137 6.309 ( -0.000 4.960 -0.596) 4.996 6.729 ( 0.000 -4.183 3.534) 5.476 6.853 ( -0.000 -0.059 0.672) 0.675 6.863 ( -0.000 0.605 0.670) 0.903 6.897 ( -0.000 -0.027 0.598) 0.598 8.223 ( -0.000 0.008 0.294) 0.295 8.240 ( -0.000 1.540 0.512) 1.623 8.429 ( 0.000 -2.067 0.524) 2.133 15.767 ( 0.000 -1.589 0.065) 1.590 15.871 ( -0.000 -1.826 2.464) 3.066 16.294 ( 0.000 -0.169 0.016) 0.170 17.572 ( -0.000 2.319 0.105) 2.322 17.579 ( -0.000 2.336 0.325) 2.359 17.901 ( 0.000 -1.908 -5.146) 5.488 ======================= 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 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.274 ( -0.931 2.289 7.123) 7.539 1.365 ( -0.118 4.676 5.184) 6.983 1.381 ( 0.963 -0.353 0.673) 1.226 1.483 ( 1.586 2.255 -6.273) 6.852 1.671 ( -7.593 8.957 -5.321) 12.891 2.095 ( 0.769 -3.236 9.954) 10.495 2.134 ( 1.452 -3.866 0.106) 4.131 2.233 ( 0.798 0.358 -0.412) 0.967 2.363 ( 1.628 -5.965 -7.217) 9.504 2.492 ( -1.312 2.878 0.819) 3.268 2.566 ( 1.781 -0.329 0.533) 1.888 2.599 ( -0.719 -0.533 -0.011) 0.895 6.256 ( -1.735 0.014 -0.733) 1.884 6.371 ( -0.064 6.592 -0.257) 6.597 6.693 ( 1.148 -5.865 1.441) 6.148 6.855 ( 0.724 0.035 0.478) 0.868 6.879 ( -0.510 0.510 0.354) 0.804 6.899 ( 0.189 -0.313 0.142) 0.392 8.224 ( 0.246 0.019 0.147) 0.288 8.271 ( -0.626 2.236 0.469) 2.369 8.400 ( 0.935 -2.727 0.185) 2.889 15.747 ( 0.471 -1.673 0.088) 1.740 15.867 ( 1.351 -1.448 1.496) 2.482 16.292 ( 0.081 -0.127 0.028) 0.153 17.583 ( 1.706 2.337 0.134) 2.897 17.652 ( -3.980 3.242 1.579) 5.371 17.819 ( 0.422 -2.854 -4.198) 5.094 ======================= 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 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.312 ( 2.121 -2.938 -0.000) 3.624 1.378 ( 5.597 0.486 -0.000) 5.618 1.391 ( -2.368 0.516 0.000) 2.424 1.487 ( -0.622 4.735 0.000) 4.776 1.841 ( -10.032 5.066 0.000) 11.239 2.026 ( 5.777 -4.912 -0.000) 7.583 2.137 ( -0.352 -2.481 -0.000) 2.506 2.223 ( -1.739 0.213 0.000) 1.752 2.265 ( 1.941 0.131 -0.000) 1.945 2.538 ( 2.188 -1.053 -0.000) 2.428 2.541 ( -1.162 2.188 0.000) 2.477 2.594 ( 0.308 -1.132 -0.000) 1.173 6.276 ( -2.799 -0.410 0.000) 2.829 6.445 ( 0.567 6.988 0.000) 7.011 6.613 ( 1.656 -6.554 -0.000) 6.760 6.849 ( 0.946 0.037 -0.000) 0.947 6.890 ( 0.456 -0.551 -0.000) 0.715 6.891 ( -0.343 0.323 0.000) 0.471 8.222 ( 0.338 0.038 -0.000) 0.340 8.309 ( -0.703 2.438 0.000) 2.537 8.354 ( 1.562 -2.960 -0.000) 3.347 15.724 ( 0.808 -0.978 -0.000) 1.269 15.844 ( 1.959 -0.794 -0.000) 2.114 16.290 ( 0.078 -0.041 -0.000) 0.088 17.591 ( 1.150 1.770 0.000) 2.111 17.733 ( 1.744 -3.950 -0.000) 4.318 17.772 ( -6.216 4.126 0.000) 7.461 ======================= 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 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.306 ( 0.000 -0.188 0.000) 0.188 1.369 ( -0.000 4.808 0.000) 4.808 1.392 ( -0.000 0.283 0.000) 0.283 1.407 ( -0.000 3.728 -0.000) 3.728 1.467 ( -0.000 8.504 -0.000) 8.504 2.182 ( 0.000 -3.723 0.000) 3.723 2.235 ( 0.000 -0.195 0.000) 0.195 2.243 ( 0.000 -4.884 0.000) 4.884 2.360 ( 0.000 -3.708 -0.000) 3.708 2.454 ( -0.000 3.035 0.000) 3.035 2.586 ( 0.000 -0.020 0.000) 0.020 2.591 ( -0.000 0.039 -0.000) 0.039 6.242 ( 0.000 -0.016 0.000) 0.016 6.302 ( -0.000 5.123 0.000) 5.123 6.769 ( 0.000 -4.662 0.000) 4.662 6.861 ( -0.000 0.111 0.000) 0.111 6.871 ( -0.000 0.588 0.000) 0.588 6.904 ( 0.000 -0.272 -0.000) 0.272 8.226 ( -0.000 0.006 0.000) 0.006 8.246 ( -0.000 1.752 0.000) 1.752 8.435 ( 0.000 -2.118 0.000) 2.118 15.768 ( 0.000 -1.447 0.000) 1.447 15.903 ( 0.000 -1.811 0.000) 1.811 16.294 ( 0.000 -0.162 0.000) 0.162 17.574 ( -0.000 2.594 0.000) 2.594 17.585 ( -0.000 3.118 0.000) 3.118 17.837 ( 0.000 -2.805 0.000) 2.805 ======================= 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 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.228 ( 0.000 4.329 7.084) 8.302 1.335 ( -0.000 4.974 8.360) 9.728 1.405 ( -0.000 -0.729 -3.407) 3.484 1.554 ( -0.000 -0.995 -3.254) 3.403 1.784 ( -0.000 7.304 -4.305) 8.478 1.968 ( -0.000 0.660 8.097) 8.124 2.123 ( -0.000 -1.409 -1.236) 1.874 2.244 ( -0.000 -0.049 -0.631) 0.633 2.360 ( -0.000 -7.856 -5.093) 9.362 2.501 ( -0.000 2.375 1.814) 2.989 2.571 ( 0.000 0.661 1.393) 1.542 2.584 ( -0.000 -1.708 -0.684) 1.839 6.265 ( -0.000 0.523 -1.965) 2.034 6.453 ( 0.000 7.306 0.119) 7.307 6.604 ( -0.000 -6.726 2.288) 7.105 6.851 ( -0.000 -0.128 0.960) 0.969 6.877 ( -0.000 0.632 0.597) 0.870 6.896 ( -0.000 -0.122 0.076) 0.144 8.223 ( -0.000 -0.031 0.313) 0.315 8.289 ( 0.000 2.697 1.014) 2.881 8.370 ( -0.000 -2.890 0.168) 2.895 15.728 ( 0.000 -1.341 0.532) 1.443 15.842 ( 0.000 -0.618 2.165) 2.251 16.291 ( -0.000 -0.090 0.036) 0.097 17.614 ( -0.000 0.223 1.466) 1.483 17.643 ( 0.000 3.835 0.828) 3.923 17.848 ( -0.000 -2.795 -6.407) 6.990 ======================= 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 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.305 ( 0.208 0.000 0.208) 0.295 1.369 ( 2.377 0.000 2.377) 3.361 1.431 ( 3.817 -0.000 3.817) 5.398 1.517 ( -1.123 -0.000 -1.123) 1.588 1.803 ( -6.611 0.000 -6.611) 9.350 2.052 ( 2.913 0.000 2.913) 4.120 2.081 ( 1.973 -0.000 1.973) 2.790 2.225 ( -2.953 0.000 -2.953) 4.176 2.283 ( 0.363 -0.000 0.363) 0.514 2.543 ( 0.875 0.000 0.875) 1.237 2.552 ( 0.099 -0.000 0.099) 0.140 2.586 ( 0.051 -0.000 0.051) 0.072 6.256 ( -1.275 0.000 -1.275) 1.803 6.527 ( 1.367 -0.000 1.367) 1.934 6.547 ( -0.362 0.000 -0.362) 0.511 6.855 ( 0.690 0.000 0.690) 0.976 6.889 ( 0.095 0.000 0.095) 0.134 6.891 ( -0.041 0.000 -0.041) 0.058 8.224 ( 0.186 0.000 0.186) 0.263 8.327 ( 0.825 0.000 0.825) 1.167 8.338 ( -0.211 -0.000 -0.211) 0.299 15.723 ( 0.282 0.000 0.282) 0.399 15.851 ( 1.386 0.000 1.386) 1.960 16.291 ( 0.050 0.000 0.050) 0.071 17.621 ( 1.640 0.000 1.640) 2.320 17.694 ( 0.809 0.000 0.809) 1.145 17.774 ( -4.566 -0.000 -4.566) 6.457 ======================= 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 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.302 ( 0.000 -0.102 0.000) 0.102 1.397 ( -0.000 0.161 0.000) 0.161 1.478 ( -0.000 3.685 0.000) 3.685 1.490 ( -0.000 2.554 -0.000) 2.554 1.664 ( -0.000 6.790 -0.000) 6.790 2.108 ( 0.000 -1.870 0.000) 1.870 2.132 ( 0.000 -3.930 0.000) 3.930 2.195 ( 0.000 -3.133 -0.000) 3.133 2.294 ( 0.000 -1.050 0.000) 1.050 2.523 ( -0.000 2.912 0.000) 2.912 2.575 ( 0.000 -1.587 0.000) 1.587 2.586 ( 0.000 -0.013 0.000) 0.013 6.242 ( 0.000 -0.010 0.000) 0.010 6.453 ( -0.000 7.864 0.000) 7.864 6.630 ( 0.000 -7.469 0.000) 7.469 6.863 ( -0.000 0.068 0.000) 0.068 6.884 ( -0.000 0.553 0.000) 0.553 6.896 ( 0.000 -0.472 -0.000) 0.472 8.226 ( -0.000 0.003 0.000) 0.003 8.301 ( -0.000 2.992 0.000) 2.992 8.372 ( 0.000 -3.218 0.000) 3.218 15.733 ( 0.000 -1.138 0.000) 1.138 15.871 ( 0.000 -0.755 0.000) 0.755 16.292 ( 0.000 -0.069 0.000) 0.069 17.648 ( -0.000 1.778 0.000) 1.778 17.653 ( -0.000 4.288 0.000) 4.288 17.754 ( 0.000 -4.417 0.000) 4.417 =================== 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 10.0 155.648 155.648 155.648 0.000 -0.000 -0.000 3/27000 20.0 21.518 21.518 21.518 0.000 -0.000 -0.000 3/27000 30.0 10.624 10.624 10.624 0.000 -0.000 -0.000 3/27000 40.0 7.428 7.428 7.428 0.000 -0.000 -0.000 3/27000 50.0 5.854 5.854 5.854 0.000 -0.000 -0.000 3/27000 60.0 4.879 4.879 4.879 0.000 -0.000 -0.000 3/27000 70.0 4.200 4.200 4.200 0.000 -0.000 -0.000 3/27000 80.0 3.693 3.693 3.693 0.000 -0.000 -0.000 3/27000 90.0 3.298 3.298 3.298 0.000 -0.000 -0.000 3/27000 100.0 2.980 2.980 2.980 0.000 -0.000 -0.000 3/27000 110.0 2.717 2.717 2.717 0.000 -0.000 -0.000 3/27000 120.0 2.497 2.497 2.497 0.000 -0.000 -0.000 3/27000 130.0 2.310 2.310 2.310 0.000 -0.000 -0.000 3/27000 140.0 2.149 2.149 2.149 0.000 -0.000 -0.000 3/27000 150.0 2.009 2.009 2.009 0.000 -0.000 -0.000 3/27000 160.0 1.886 1.886 1.886 0.000 -0.000 -0.000 3/27000 170.0 1.777 1.777 1.777 0.000 -0.000 -0.000 3/27000 180.0 1.680 1.680 1.680 0.000 -0.000 -0.000 3/27000 190.0 1.593 1.593 1.593 0.000 -0.000 -0.000 3/27000 200.0 1.515 1.515 1.515 0.000 -0.000 -0.000 3/27000 210.0 1.444 1.444 1.444 0.000 -0.000 -0.000 3/27000 220.0 1.379 1.379 1.379 0.000 -0.000 -0.000 3/27000 230.0 1.320 1.320 1.320 0.000 -0.000 -0.000 3/27000 240.0 1.266 1.266 1.266 0.000 -0.000 -0.000 3/27000 250.0 1.216 1.216 1.216 0.000 -0.000 -0.000 3/27000 260.0 1.170 1.170 1.170 0.000 -0.000 -0.000 3/27000 270.0 1.127 1.127 1.127 0.000 -0.000 -0.000 3/27000 280.0 1.088 1.088 1.088 0.000 -0.000 -0.000 3/27000 290.0 1.051 1.051 1.051 0.000 -0.000 -0.000 3/27000 300.0 1.016 1.016 1.016 0.000 -0.000 -0.000 3/27000 310.0 0.984 0.984 0.984 0.000 -0.000 -0.000 3/27000 320.0 0.953 0.953 0.953 0.000 -0.000 -0.000 3/27000 330.0 0.925 0.925 0.925 0.000 -0.000 -0.000 3/27000 340.0 0.898 0.898 0.898 0.000 -0.000 -0.000 3/27000 350.0 0.873 0.873 0.873 0.000 -0.000 -0.000 3/27000 360.0 0.849 0.849 0.849 0.000 -0.000 -0.000 3/27000 370.0 0.826 0.826 0.826 0.000 -0.000 -0.000 3/27000 380.0 0.805 0.805 0.805 0.000 -0.000 -0.000 3/27000 390.0 0.784 0.784 0.784 0.000 -0.000 -0.000 3/27000 400.0 0.765 0.765 0.765 0.000 -0.000 -0.000 3/27000 410.0 0.746 0.746 0.746 0.000 -0.000 -0.000 3/27000 420.0 0.729 0.729 0.729 0.000 -0.000 -0.000 3/27000 430.0 0.712 0.712 0.712 0.000 -0.000 -0.000 3/27000 440.0 0.696 0.696 0.696 0.000 -0.000 -0.000 3/27000 450.0 0.681 0.681 0.681 0.000 -0.000 -0.000 3/27000 460.0 0.666 0.666 0.666 0.000 -0.000 -0.000 3/27000 470.0 0.652 0.652 0.652 0.000 -0.000 -0.000 3/27000 480.0 0.638 0.638 0.638 0.000 -0.000 -0.000 3/27000 490.0 0.626 0.626 0.626 0.000 -0.000 -0.000 3/27000 500.0 0.613 0.613 0.613 0.000 -0.000 -0.000 3/27000 510.0 0.601 0.601 0.601 0.000 -0.000 -0.000 3/27000 520.0 0.590 0.590 0.590 0.000 -0.000 -0.000 3/27000 530.0 0.579 0.579 0.579 0.000 -0.000 -0.000 3/27000 540.0 0.568 0.568 0.568 0.000 -0.000 -0.000 3/27000 550.0 0.558 0.558 0.558 0.000 -0.000 -0.000 3/27000 560.0 0.548 0.548 0.548 0.000 -0.000 -0.000 3/27000 570.0 0.538 0.538 0.538 0.000 -0.000 -0.000 3/27000 580.0 0.529 0.529 0.529 0.000 -0.000 -0.000 3/27000 590.0 0.520 0.520 0.520 0.000 -0.000 -0.000 3/27000 600.0 0.512 0.512 0.512 0.000 -0.000 -0.000 3/27000 610.0 0.503 0.503 0.503 0.000 -0.000 -0.000 3/27000 620.0 0.495 0.495 0.495 0.000 -0.000 -0.000 3/27000 630.0 0.487 0.487 0.487 0.000 -0.000 -0.000 3/27000 640.0 0.480 0.480 0.480 0.000 -0.000 -0.000 3/27000 650.0 0.473 0.473 0.473 0.000 -0.000 -0.000 3/27000 660.0 0.465 0.465 0.465 0.000 -0.000 -0.000 3/27000 670.0 0.459 0.459 0.459 0.000 -0.000 -0.000 3/27000 680.0 0.452 0.452 0.452 0.000 -0.000 -0.000 3/27000 690.0 0.445 0.445 0.445 0.000 -0.000 -0.000 3/27000 700.0 0.439 0.439 0.439 0.000 -0.000 -0.000 3/27000 710.0 0.433 0.433 0.433 0.000 -0.000 -0.000 3/27000 720.0 0.427 0.427 0.427 0.000 -0.000 -0.000 3/27000 730.0 0.421 0.421 0.421 0.000 -0.000 -0.000 3/27000 740.0 0.415 0.415 0.415 0.000 -0.000 -0.000 3/27000 750.0 0.410 0.410 0.410 0.000 -0.000 -0.000 3/27000 760.0 0.404 0.404 0.404 0.000 -0.000 -0.000 3/27000 770.0 0.399 0.399 0.399 0.000 -0.000 -0.000 3/27000 780.0 0.394 0.394 0.394 0.000 -0.000 -0.000 3/27000 790.0 0.389 0.389 0.389 0.000 -0.000 -0.000 3/27000 800.0 0.384 0.384 0.384 0.000 -0.000 -0.000 3/27000 810.0 0.380 0.380 0.380 0.000 -0.000 -0.000 3/27000 820.0 0.375 0.375 0.375 0.000 -0.000 -0.000 3/27000 830.0 0.371 0.371 0.371 0.000 -0.000 -0.000 3/27000 840.0 0.366 0.366 0.366 0.000 -0.000 -0.000 3/27000 850.0 0.362 0.362 0.362 0.000 -0.000 -0.000 3/27000 860.0 0.358 0.358 0.358 0.000 -0.000 -0.000 3/27000 870.0 0.354 0.354 0.354 0.000 -0.000 -0.000 3/27000 880.0 0.350 0.350 0.350 0.000 -0.000 -0.000 3/27000 890.0 0.346 0.346 0.346 0.000 -0.000 -0.000 3/27000 900.0 0.342 0.342 0.342 0.000 -0.000 -0.000 3/27000 910.0 0.338 0.338 0.338 0.000 -0.000 -0.000 3/27000 920.0 0.334 0.334 0.334 0.000 -0.000 -0.000 3/27000 930.0 0.331 0.331 0.331 0.000 -0.000 -0.000 3/27000 940.0 0.327 0.327 0.327 0.000 -0.000 -0.000 3/27000 950.0 0.324 0.324 0.324 0.000 -0.000 -0.000 3/27000 960.0 0.321 0.321 0.321 0.000 -0.000 -0.000 3/27000 970.0 0.317 0.317 0.317 0.000 -0.000 -0.000 3/27000 980.0 0.314 0.314 0.314 0.000 -0.000 -0.000 3/27000 990.0 0.311 0.311 0.311 0.000 -0.000 -0.000 3/27000 1000.0 0.308 0.308 0.308 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 2026-01-08 09:34:19]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|