----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 20:38:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.199066145000001 4.199066145000001 b 4.199066145000001 0.000000000000000 4.199066145000001 c 4.199066145000001 4.199066145000001 0.000000000000000 Atomic positions (fractional): *1 F 0.79612772306258 0.79612772306258 0.20387227693742 18.998 2 F 0.20387227693742 0.79612772306258 0.20387227693742 18.998 3 F 0.79612772306258 0.20387227693742 0.79612772306258 18.998 4 F 0.20387227693742 0.20387227693742 0.79612772306258 18.998 5 F 0.79612772306258 0.20387227693742 0.20387227693742 18.998 6 F 0.20387227693742 0.79612772306258 0.79612772306258 18.998 *7 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 *8 Tl 0.25000000000000 0.25000000000000 0.25000000000000 204.383 9 Tl 0.75000000000000 0.75000000000000 0.75000000000000 204.383 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.398132290000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.398132290000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.398132290000001 Atomic positions (fractional): *1 F 0.00000000000000 0.00000000000000 0.79612772306258 18.998 > 1 2 F 0.50000000000000 0.70387227693742 0.00000000000000 18.998 > 2 3 F 0.50000000000000 0.29612772306258 0.00000000000000 18.998 > 3 4 F 0.50000000000000 0.00000000000000 0.70387227693742 18.998 > 4 5 F 0.20387227693742 0.00000000000000 0.00000000000000 18.998 > 5 6 F 0.79612772306258 0.00000000000000 0.00000000000000 18.998 > 6 7 F 0.00000000000000 0.50000000000000 0.29612772306258 18.998 > 1 8 F 0.50000000000000 0.20387227693742 0.50000000000000 18.998 > 2 9 F 0.50000000000000 0.79612772306258 0.50000000000000 18.998 > 3 10 F 0.50000000000000 0.50000000000000 0.20387227693742 18.998 > 4 11 F 0.20387227693742 0.50000000000000 0.50000000000000 18.998 > 5 12 F 0.79612772306258 0.50000000000000 0.50000000000000 18.998 > 6 13 F 0.50000000000000 0.00000000000000 0.29612772306258 18.998 > 1 14 F 0.00000000000000 0.70387227693742 0.50000000000000 18.998 > 2 15 F 0.00000000000000 0.29612772306258 0.50000000000000 18.998 > 3 16 F 0.00000000000000 0.00000000000000 0.20387227693742 18.998 > 4 17 F 0.70387227693742 0.00000000000000 0.50000000000000 18.998 > 5 18 F 0.29612772306258 0.00000000000000 0.50000000000000 18.998 > 6 19 F 0.50000000000000 0.50000000000000 0.79612772306258 18.998 > 1 20 F 0.00000000000000 0.20387227693742 0.00000000000000 18.998 > 2 21 F 0.00000000000000 0.79612772306258 0.00000000000000 18.998 > 3 22 F 0.00000000000000 0.50000000000000 0.70387227693742 18.998 > 4 23 F 0.70387227693742 0.50000000000000 0.00000000000000 18.998 > 5 24 F 0.29612772306258 0.50000000000000 0.00000000000000 18.998 > 6 *25 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 > 7 26 Si 0.00000000000000 0.50000000000000 0.50000000000000 28.085 > 7 27 Si 0.50000000000000 0.00000000000000 0.50000000000000 28.085 > 7 28 Si 0.50000000000000 0.50000000000000 0.00000000000000 28.085 > 7 *29 Tl 0.25000000000000 0.75000000000000 0.75000000000000 204.383 > 8 30 Tl 0.25000000000000 0.25000000000000 0.75000000000000 204.383 > 9 31 Tl 0.25000000000000 0.25000000000000 0.25000000000000 204.383 > 8 32 Tl 0.25000000000000 0.75000000000000 0.25000000000000 204.383 > 9 33 Tl 0.75000000000000 0.75000000000000 0.25000000000000 204.383 > 8 34 Tl 0.75000000000000 0.25000000000000 0.25000000000000 204.383 > 9 35 Tl 0.75000000000000 0.25000000000000 0.75000000000000 204.383 > 8 36 Tl 0.75000000000000 0.75000000000000 0.75000000000000 204.383 > 9 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.398132290000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.398132290000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.398132290000001 Atomic positions (fractional): *1 F 0.00000000000000 0.00000000000000 0.79612772306258 18.998 > 1 2 F 0.50000000000000 0.70387227693742 0.00000000000000 18.998 > 2 3 F 0.50000000000000 0.29612772306258 0.00000000000000 18.998 > 3 4 F 0.50000000000000 0.00000000000000 0.70387227693742 18.998 > 4 5 F 0.20387227693742 0.00000000000000 0.00000000000000 18.998 > 5 6 F 0.79612772306258 0.00000000000000 0.00000000000000 18.998 > 6 7 F 0.00000000000000 0.50000000000000 0.29612772306258 18.998 > 1 8 F 0.50000000000000 0.20387227693742 0.50000000000000 18.998 > 2 9 F 0.50000000000000 0.79612772306258 0.50000000000000 18.998 > 3 10 F 0.50000000000000 0.50000000000000 0.20387227693742 18.998 > 4 11 F 0.20387227693742 0.50000000000000 0.50000000000000 18.998 > 5 12 F 0.79612772306258 0.50000000000000 0.50000000000000 18.998 > 6 13 F 0.50000000000000 0.00000000000000 0.29612772306258 18.998 > 1 14 F 0.00000000000000 0.70387227693742 0.50000000000000 18.998 > 2 15 F 0.00000000000000 0.29612772306258 0.50000000000000 18.998 > 3 16 F 0.00000000000000 0.00000000000000 0.20387227693742 18.998 > 4 17 F 0.70387227693742 0.00000000000000 0.50000000000000 18.998 > 5 18 F 0.29612772306258 0.00000000000000 0.50000000000000 18.998 > 6 19 F 0.50000000000000 0.50000000000000 0.79612772306258 18.998 > 1 20 F 0.00000000000000 0.20387227693742 0.00000000000000 18.998 > 2 21 F 0.00000000000000 0.79612772306258 0.00000000000000 18.998 > 3 22 F 0.00000000000000 0.50000000000000 0.70387227693742 18.998 > 4 23 F 0.70387227693742 0.50000000000000 0.00000000000000 18.998 > 5 24 F 0.29612772306258 0.50000000000000 0.00000000000000 18.998 > 6 *25 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 > 7 26 Si 0.00000000000000 0.50000000000000 0.50000000000000 28.085 > 7 27 Si 0.50000000000000 0.00000000000000 0.50000000000000 28.085 > 7 28 Si 0.50000000000000 0.50000000000000 0.00000000000000 28.085 > 7 *29 Tl 0.25000000000000 0.75000000000000 0.75000000000000 204.383 > 8 30 Tl 0.25000000000000 0.25000000000000 0.75000000000000 204.383 > 9 31 Tl 0.25000000000000 0.25000000000000 0.25000000000000 204.383 > 8 32 Tl 0.25000000000000 0.75000000000000 0.25000000000000 204.383 > 9 33 Tl 0.75000000000000 0.75000000000000 0.25000000000000 204.383 > 8 34 Tl 0.75000000000000 0.25000000000000 0.25000000000000 204.383 > 9 35 Tl 0.75000000000000 0.25000000000000 0.75000000000000 204.383 > 8 36 Tl 0.75000000000000 0.75000000000000 0.75000000000000 204.383 > 9 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.6796367 0.0000000 0.0000000 0.0000000 2.6796367 0.0000000 0.0000000 0.0000000 2.6796367 -------------------------- Born effective charges -------------------------- 1 F -1.1070628 0.0000000 0.0000000 0.0000000 -1.1070628 0.0000000 0.0000000 0.0000000 -1.1368461 2 F -1.1070628 0.0000000 0.0000000 0.0000000 -1.1368461 0.0000000 0.0000000 0.0000000 -1.1070628 3 F -1.1070628 0.0000000 0.0000000 0.0000000 -1.1368461 0.0000000 0.0000000 0.0000000 -1.1070628 4 F -1.1070628 0.0000000 0.0000000 0.0000000 -1.1070628 0.0000000 0.0000000 0.0000000 -1.1368461 5 F -1.1368461 0.0000000 0.0000000 0.0000000 -1.1070628 0.0000000 0.0000000 0.0000000 -1.1070628 6 F -1.1368461 0.0000000 0.0000000 0.0000000 -1.1070628 0.0000000 0.0000000 0.0000000 -1.1070628 7 Si 3.2396749 0.0000000 0.0000000 0.0000000 3.2396749 0.0000000 0.0000000 0.0000000 3.2396749 8 Tl 1.7311342 0.0000000 0.0000000 0.0000000 1.7311342 0.0000000 0.0000000 0.0000000 1.7311342 9 Tl 1.7311342 0.0000000 0.0000000 0.0000000 1.7311342 0.0000000 0.0000000 0.0000000 1.7311342 ---------------------------------------------------------------------------- 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: 0.008 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.009 --------------------------------- 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 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 20:38:20]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:38:21]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.199066145000001 4.199066145000001 b 4.199066145000001 0.000000000000000 4.199066145000001 c 4.199066145000001 4.199066145000001 0.000000000000000 Atomic positions (fractional): 1 F 0.79612772306258 0.79612772306258 0.20387227693742 18.998 2 F 0.20387227693742 0.79612772306258 0.20387227693742 18.998 3 F 0.79612772306258 0.20387227693742 0.79612772306258 18.998 4 F 0.20387227693742 0.20387227693742 0.79612772306258 18.998 5 F 0.79612772306258 0.20387227693742 0.20387227693742 18.998 6 F 0.20387227693742 0.79612772306258 0.79612772306258 18.998 7 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 8 Tl 0.25000000000000 0.25000000000000 0.25000000000000 204.383 9 Tl 0.75000000000000 0.75000000000000 0.75000000000000 204.383 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.398132290000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.398132290000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.398132290000001 Atomic positions (fractional): 1 F 0.00000000000000 0.00000000000000 0.79612772306258 18.998 > 1 2 F 0.50000000000000 0.70387227693742 0.00000000000000 18.998 > 2 3 F 0.50000000000000 0.29612772306258 0.00000000000000 18.998 > 3 4 F 0.50000000000000 0.00000000000000 0.70387227693742 18.998 > 4 5 F 0.20387227693742 0.00000000000000 0.00000000000000 18.998 > 5 6 F 0.79612772306258 0.00000000000000 0.00000000000000 18.998 > 6 7 F 0.00000000000000 0.50000000000000 0.29612772306258 18.998 > 1 8 F 0.50000000000000 0.20387227693742 0.50000000000000 18.998 > 2 9 F 0.50000000000000 0.79612772306258 0.50000000000000 18.998 > 3 10 F 0.50000000000000 0.50000000000000 0.20387227693742 18.998 > 4 11 F 0.20387227693742 0.50000000000000 0.50000000000000 18.998 > 5 12 F 0.79612772306258 0.50000000000000 0.50000000000000 18.998 > 6 13 F 0.50000000000000 0.00000000000000 0.29612772306258 18.998 > 1 14 F 0.00000000000000 0.70387227693742 0.50000000000000 18.998 > 2 15 F 0.00000000000000 0.29612772306258 0.50000000000000 18.998 > 3 16 F 0.00000000000000 0.00000000000000 0.20387227693742 18.998 > 4 17 F 0.70387227693742 0.00000000000000 0.50000000000000 18.998 > 5 18 F 0.29612772306258 0.00000000000000 0.50000000000000 18.998 > 6 19 F 0.50000000000000 0.50000000000000 0.79612772306258 18.998 > 1 20 F 0.00000000000000 0.20387227693742 0.00000000000000 18.998 > 2 21 F 0.00000000000000 0.79612772306258 0.00000000000000 18.998 > 3 22 F 0.00000000000000 0.50000000000000 0.70387227693742 18.998 > 4 23 F 0.70387227693742 0.50000000000000 0.00000000000000 18.998 > 5 24 F 0.29612772306258 0.50000000000000 0.00000000000000 18.998 > 6 25 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 > 25 26 Si 0.00000000000000 0.50000000000000 0.50000000000000 28.085 > 25 27 Si 0.50000000000000 0.00000000000000 0.50000000000000 28.085 > 25 28 Si 0.50000000000000 0.50000000000000 0.00000000000000 28.085 > 25 29 Tl 0.25000000000000 0.75000000000000 0.75000000000000 204.383 > 29 30 Tl 0.25000000000000 0.25000000000000 0.75000000000000 204.383 > 30 31 Tl 0.25000000000000 0.25000000000000 0.25000000000000 204.383 > 29 32 Tl 0.25000000000000 0.75000000000000 0.25000000000000 204.383 > 30 33 Tl 0.75000000000000 0.75000000000000 0.25000000000000 204.383 > 29 34 Tl 0.75000000000000 0.25000000000000 0.25000000000000 204.383 > 30 35 Tl 0.75000000000000 0.25000000000000 0.75000000000000 204.383 > 29 36 Tl 0.75000000000000 0.75000000000000 0.75000000000000 204.383 > 30 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.6796367 0.0000000 0.0000000 0.0000000 2.6796367 0.0000000 0.0000000 0.0000000 2.6796367 -------------------------- Born effective charges -------------------------- 1 F -1.1070628 0.0000000 0.0000000 0.0000000 -1.1070628 0.0000000 0.0000000 0.0000000 -1.1368461 2 F -1.1070628 0.0000000 0.0000000 0.0000000 -1.1368461 0.0000000 0.0000000 0.0000000 -1.1070628 3 F -1.1070628 0.0000000 0.0000000 0.0000000 -1.1368461 0.0000000 0.0000000 0.0000000 -1.1070628 4 F -1.1070628 0.0000000 0.0000000 0.0000000 -1.1070628 0.0000000 0.0000000 0.0000000 -1.1368461 5 F -1.1368461 0.0000000 0.0000000 0.0000000 -1.1070628 0.0000000 0.0000000 0.0000000 -1.1070628 6 F -1.1368461 0.0000000 0.0000000 0.0000000 -1.1070628 0.0000000 0.0000000 0.0000000 -1.1070628 7 Si 3.2396749 0.0000000 0.0000000 0.0000000 3.2396749 0.0000000 0.0000000 0.0000000 3.2396749 8 Tl 1.7311342 0.0000000 0.0000000 0.0000000 1.7311342 0.0000000 0.0000000 0.0000000 1.7311342 9 Tl 1.7311342 0.0000000 0.0000000 0.0000000 1.7311342 0.0000000 0.0000000 0.0000000 1.7311342 ---------------------------------------------------------------------------- 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] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 29, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000017 (yyy) -0.00000017 (yyy) -0.00000017 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 20:38:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:38:23]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.199066145000001 4.199066145000001 b 4.199066145000001 0.000000000000000 4.199066145000001 c 4.199066145000001 4.199066145000001 0.000000000000000 Atomic positions (fractional): 1 F 0.79612772306258 0.79612772306258 0.20387227693742 18.998 2 F 0.20387227693742 0.79612772306258 0.20387227693742 18.998 3 F 0.79612772306258 0.20387227693742 0.79612772306258 18.998 4 F 0.20387227693742 0.20387227693742 0.79612772306258 18.998 5 F 0.79612772306258 0.20387227693742 0.20387227693742 18.998 6 F 0.20387227693742 0.79612772306258 0.79612772306258 18.998 7 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 8 Tl 0.25000000000000 0.25000000000000 0.25000000000000 204.383 9 Tl 0.75000000000000 0.75000000000000 0.75000000000000 204.383 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.398132290000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.398132290000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.398132290000001 Atomic positions (fractional): 1 F 0.00000000000000 0.00000000000000 0.79612772306258 18.998 > 1 2 F 0.50000000000000 0.70387227693742 0.00000000000000 18.998 > 2 3 F 0.50000000000000 0.29612772306258 0.00000000000000 18.998 > 3 4 F 0.50000000000000 0.00000000000000 0.70387227693742 18.998 > 4 5 F 0.20387227693742 0.00000000000000 0.00000000000000 18.998 > 5 6 F 0.79612772306258 0.00000000000000 0.00000000000000 18.998 > 6 7 F 0.00000000000000 0.50000000000000 0.29612772306258 18.998 > 1 8 F 0.50000000000000 0.20387227693742 0.50000000000000 18.998 > 2 9 F 0.50000000000000 0.79612772306258 0.50000000000000 18.998 > 3 10 F 0.50000000000000 0.50000000000000 0.20387227693742 18.998 > 4 11 F 0.20387227693742 0.50000000000000 0.50000000000000 18.998 > 5 12 F 0.79612772306258 0.50000000000000 0.50000000000000 18.998 > 6 13 F 0.50000000000000 0.00000000000000 0.29612772306258 18.998 > 1 14 F 0.00000000000000 0.70387227693742 0.50000000000000 18.998 > 2 15 F 0.00000000000000 0.29612772306258 0.50000000000000 18.998 > 3 16 F 0.00000000000000 0.00000000000000 0.20387227693742 18.998 > 4 17 F 0.70387227693742 0.00000000000000 0.50000000000000 18.998 > 5 18 F 0.29612772306258 0.00000000000000 0.50000000000000 18.998 > 6 19 F 0.50000000000000 0.50000000000000 0.79612772306258 18.998 > 1 20 F 0.00000000000000 0.20387227693742 0.00000000000000 18.998 > 2 21 F 0.00000000000000 0.79612772306258 0.00000000000000 18.998 > 3 22 F 0.00000000000000 0.50000000000000 0.70387227693742 18.998 > 4 23 F 0.70387227693742 0.50000000000000 0.00000000000000 18.998 > 5 24 F 0.29612772306258 0.50000000000000 0.00000000000000 18.998 > 6 25 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 > 25 26 Si 0.00000000000000 0.50000000000000 0.50000000000000 28.085 > 25 27 Si 0.50000000000000 0.00000000000000 0.50000000000000 28.085 > 25 28 Si 0.50000000000000 0.50000000000000 0.00000000000000 28.085 > 25 29 Tl 0.25000000000000 0.75000000000000 0.75000000000000 204.383 > 29 30 Tl 0.25000000000000 0.25000000000000 0.75000000000000 204.383 > 30 31 Tl 0.25000000000000 0.25000000000000 0.25000000000000 204.383 > 29 32 Tl 0.25000000000000 0.75000000000000 0.25000000000000 204.383 > 30 33 Tl 0.75000000000000 0.75000000000000 0.25000000000000 204.383 > 29 34 Tl 0.75000000000000 0.25000000000000 0.25000000000000 204.383 > 30 35 Tl 0.75000000000000 0.25000000000000 0.75000000000000 204.383 > 29 36 Tl 0.75000000000000 0.75000000000000 0.75000000000000 204.383 > 30 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.6796367 0.0000000 0.0000000 0.0000000 2.6796367 0.0000000 0.0000000 0.0000000 2.6796367 -------------------------- Born effective charges -------------------------- 1 F -1.1070628 0.0000000 0.0000000 0.0000000 -1.1070628 0.0000000 0.0000000 0.0000000 -1.1368461 2 F -1.1070628 0.0000000 0.0000000 0.0000000 -1.1368461 0.0000000 0.0000000 0.0000000 -1.1070628 3 F -1.1070628 0.0000000 0.0000000 0.0000000 -1.1368461 0.0000000 0.0000000 0.0000000 -1.1070628 4 F -1.1070628 0.0000000 0.0000000 0.0000000 -1.1070628 0.0000000 0.0000000 0.0000000 -1.1368461 5 F -1.1368461 0.0000000 0.0000000 0.0000000 -1.1070628 0.0000000 0.0000000 0.0000000 -1.1070628 6 F -1.1368461 0.0000000 0.0000000 0.0000000 -1.1070628 0.0000000 0.0000000 0.0000000 -1.1070628 7 Si 3.2396749 0.0000000 0.0000000 0.0000000 3.2396749 0.0000000 0.0000000 0.0000000 3.2396749 8 Tl 1.7311342 0.0000000 0.0000000 0.0000000 1.7311342 0.0000000 0.0000000 0.0000000 1.7311342 9 Tl 1.7311342 0.0000000 0.0000000 0.0000000 1.7311342 0.0000000 0.0000000 0.0000000 1.7311342 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000017 (yyy) -0.00000017 (yyy) -0.00000017 (yyy) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 10 10 10 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.78, Number of G-points: 307, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/47) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.00e-05 2.00e-05 Number of triplets: 47 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.318 ( 0.000 0.000 0.000) 0.000 1.318 ( 0.000 0.000 0.000) 0.000 1.318 ( 0.000 0.000 0.000) 0.000 1.872 ( 0.000 0.000 0.000) 0.000 1.872 ( 0.000 0.000 0.000) 0.000 1.872 ( 0.000 0.000 0.000) 0.000 1.890 ( 0.000 0.000 0.000) 0.000 1.890 ( 0.000 0.000 0.000) 0.000 1.890 ( 0.000 0.000 0.000) 0.000 7.309 ( 0.000 0.000 0.000) 0.000 7.309 ( 0.000 0.000 0.000) 0.000 7.309 ( 0.000 0.000 0.000) 0.000 10.823 ( 0.000 0.000 0.000) 0.000 10.823 ( 0.000 0.000 0.000) 0.000 10.823 ( 0.000 0.000 0.000) 0.000 13.062 ( 0.000 0.000 0.000) 0.000 13.062 ( 0.000 0.000 0.000) 0.000 13.062 ( 0.000 0.000 0.000) 0.000 13.809 ( 0.000 0.000 0.000) 0.000 13.809 ( 0.000 0.000 0.000) 0.000 18.465 ( 0.000 0.000 0.000) 0.000 21.091 ( 0.000 0.000 0.000) 0.000 21.091 ( 0.000 0.000 0.000) 0.000 21.091 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/47) ======================= q-point: ( 0.10 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.00e-05 2.00e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.273 ( -7.380 7.380 7.380) 12.783 0.273 ( -7.380 7.380 7.380) 12.783 0.363 ( -10.417 10.417 10.417) 18.043 1.311 ( 0.432 -0.432 -0.432) 0.749 1.311 ( 0.432 -0.432 -0.432) 0.749 1.326 ( -0.378 0.378 0.378) 0.654 1.824 ( 0.397 -0.397 -0.397) 0.688 1.824 ( 0.397 -0.397 -0.397) 0.688 1.890 ( -0.958 0.958 0.958) 1.660 2.004 ( -3.948 3.948 3.948) 6.839 2.004 ( -3.948 3.948 3.948) 6.839 3.767 ( 3.628 -3.628 -3.628) 6.284 7.305 ( 0.189 -0.189 -0.189) 0.328 7.305 ( 0.189 -0.189 -0.189) 0.328 7.311 ( -0.138 0.138 0.138) 0.239 10.839 ( -0.862 0.862 0.862) 1.493 10.839 ( -0.862 0.862 0.862) 1.493 10.885 ( -3.389 3.389 3.389) 5.870 13.056 ( 0.298 -0.298 -0.298) 0.516 13.056 ( 0.298 -0.298 -0.298) 0.516 13.616 ( 0.325 -0.325 -0.325) 0.562 13.816 ( -0.350 0.350 0.350) 0.606 13.816 ( -0.350 0.350 0.350) 0.606 18.463 ( 0.117 -0.117 -0.117) 0.202 21.080 ( 0.633 -0.633 -0.633) 1.096 21.080 ( 0.633 -0.633 -0.633) 1.096 22.503 ( 1.483 -1.483 -1.483) 2.569 ======================= Grid point 2 (3/47) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.00e-05 2.00e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.518 ( -6.197 6.197 6.197) 10.733 0.518 ( -6.197 6.197 6.197) 10.733 0.748 ( -11.058 11.058 11.058) 19.152 1.289 ( 0.756 -0.756 -0.756) 1.309 1.289 ( 0.756 -0.756 -0.756) 1.309 1.342 ( -0.483 0.483 0.483) 0.836 1.852 ( -1.827 1.827 1.827) 3.164 1.852 ( -1.827 1.827 1.827) 3.164 1.936 ( -1.519 1.519 1.519) 2.631 2.149 ( -3.985 3.985 3.985) 6.902 2.149 ( -3.985 3.985 3.985) 6.902 3.582 ( 6.533 -6.533 -6.533) 11.315 7.296 ( 0.300 -0.300 -0.300) 0.519 7.296 ( 0.300 -0.300 -0.300) 0.519 7.318 ( -0.221 0.221 0.221) 0.384 10.880 ( -1.350 1.350 1.350) 2.338 10.880 ( -1.350 1.350 1.350) 2.338 11.050 ( -5.560 5.560 5.560) 9.630 13.044 ( 0.322 -0.322 -0.322) 0.558 13.044 ( 0.322 -0.322 -0.322) 0.558 13.599 ( 0.653 -0.653 -0.653) 1.132 13.831 ( -0.447 0.447 0.447) 0.773 13.831 ( -0.447 0.447 0.447) 0.773 18.457 ( 0.187 -0.187 -0.187) 0.324 21.049 ( 1.040 -1.040 -1.040) 1.802 21.049 ( 1.040 -1.040 -1.040) 1.802 22.431 ( 2.437 -2.437 -2.437) 4.222 ======================= Grid point 3 (4/47) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.00e-05 2.00e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.709 ( -4.450 4.450 4.450) 7.708 0.709 ( -4.450 4.450 4.450) 7.708 1.141 ( -10.573 10.573 10.573) 18.313 1.260 ( 0.767 -0.767 -0.767) 1.329 1.260 ( 0.767 -0.767 -0.767) 1.329 1.360 ( -0.715 0.715 0.715) 1.238 1.941 ( -2.904 2.904 2.904) 5.029 1.941 ( -2.904 2.904 2.904) 5.029 1.991 ( -1.482 1.482 1.482) 2.567 2.275 ( -2.903 2.903 2.903) 5.028 2.275 ( -2.903 2.903 2.903) 5.028 3.316 ( 8.067 -8.067 -8.067) 13.973 7.285 ( 0.293 -0.293 -0.293) 0.508 7.285 ( 0.293 -0.293 -0.293) 0.508 7.326 ( -0.220 0.220 0.220) 0.380 10.929 ( -1.297 1.297 1.297) 2.247 10.929 ( -1.297 1.297 1.297) 2.247 11.258 ( -5.716 5.716 5.716) 9.900 13.035 ( 0.137 -0.137 -0.137) 0.238 13.035 ( 0.137 -0.137 -0.137) 0.238 13.571 ( 0.859 -0.859 -0.859) 1.488 13.845 ( -0.312 0.312 0.312) 0.541 13.845 ( -0.312 0.312 0.312) 0.541 18.450 ( 0.185 -0.185 -0.185) 0.320 21.010 ( 1.061 -1.061 -1.061) 1.838 21.010 ( 1.061 -1.061 -1.061) 1.838 22.340 ( 2.486 -2.486 -2.486) 4.306 ======================= Grid point 4 (5/47) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.00e-05 2.00e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.832 ( -2.368 2.368 2.368) 4.101 0.832 ( -2.368 2.368 2.368) 4.101 1.237 ( 0.516 -0.516 -0.516) 0.893 1.237 ( 0.516 -0.516 -0.516) 0.893 1.346 ( -0.650 0.650 0.650) 1.126 1.521 ( -7.802 7.802 7.802) 13.513 2.035 ( -0.899 0.899 0.899) 1.557 2.038 ( -2.245 2.245 2.245) 3.888 2.038 ( -2.245 2.245 2.245) 3.888 2.351 ( -1.331 1.331 1.331) 2.306 2.351 ( -1.331 1.331 1.331) 2.306 3.037 ( 6.868 -6.868 -6.868) 11.895 7.277 ( 0.179 -0.179 -0.179) 0.310 7.277 ( 0.179 -0.179 -0.179) 0.310 7.333 ( -0.135 0.135 0.135) 0.234 10.967 ( -0.776 0.776 0.776) 1.345 10.967 ( -0.776 0.776 0.776) 1.345 11.432 ( -3.651 3.651 3.651) 6.324 13.033 ( -0.004 0.004 0.004) 0.007 13.033 ( -0.004 0.004 0.004) 0.007 13.542 ( 0.669 -0.669 -0.669) 1.158 13.853 ( -0.130 0.130 0.130) 0.224 13.853 ( -0.130 0.130 0.130) 0.224 18.445 ( 0.113 -0.113 -0.113) 0.196 20.978 ( 0.666 -0.666 -0.666) 1.154 20.978 ( 0.666 -0.666 -0.666) 1.154 22.265 ( 1.562 -1.562 -1.562) 2.705 ======================= Grid point 5 (6/47) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.00e-05 2.00e-05 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.875 ( -0.000 0.000 0.000) 0.000 0.875 ( -0.000 0.000 0.000) 0.000 1.227 ( -0.000 0.000 0.000) 0.000 1.227 ( -0.000 0.000 0.000) 0.000 1.353 ( -0.000 0.000 0.000) 0.000 1.682 ( -0.000 0.000 0.000) 0.000 2.052 ( -0.000 0.000 0.000) 0.000 2.082 ( -0.000 0.000 0.000) 0.000 2.082 ( -0.000 0.000 0.000) 0.000 2.373 ( -0.000 0.000 0.000) 0.000 2.373 ( -0.000 0.000 0.000) 0.000 2.897 ( -0.000 0.000 0.000) 0.000 7.273 ( -0.000 0.000 0.000) 0.000 7.273 ( -0.000 0.000 0.000) 0.000 7.335 ( -0.000 0.000 0.000) 0.000 10.981 ( -0.000 0.000 0.000) 0.000 10.981 ( -0.000 0.000 0.000) 0.000 11.500 ( -0.000 0.000 0.000) 0.000 13.034 ( -0.000 0.000 0.000) 0.000 13.034 ( -0.000 0.000 0.000) 0.000 13.529 ( -0.000 0.000 0.000) 0.000 13.855 ( -0.000 0.000 0.000) 0.000 13.855 ( -0.000 0.000 0.000) 0.000 18.443 ( -0.000 0.000 0.000) 0.000 20.966 ( -0.000 0.000 0.000) 0.000 20.966 ( -0.000 0.000 0.000) 0.000 22.236 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 12 (7/47) ======================= q-point: ( 0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.00e-05 2.00e-05 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.154 ( 0.000 -0.000 7.597) 7.597 0.154 ( 0.000 -0.000 7.597) 7.597 0.577 ( 0.000 -0.000 23.701) 23.701 1.284 ( -0.000 0.000 -2.871) 2.871 1.314 ( -0.000 0.000 -0.546) 0.546 1.314 ( -0.000 0.000 -0.546) 0.546 1.809 ( -0.000 0.000 -1.157) 1.157 1.809 ( -0.000 0.000 -1.157) 1.157 1.887 ( 0.000 -0.000 1.197) 1.197 2.005 ( 0.000 -0.000 5.394) 5.394 2.005 ( 0.000 -0.000 5.394) 5.394 3.799 ( -0.000 0.000 -2.840) 2.840 7.302 ( -0.000 0.000 -0.522) 0.522 7.302 ( -0.000 0.000 -0.522) 0.522 7.318 ( 0.000 -0.000 0.702) 0.702 10.844 ( 0.000 -0.000 1.696) 1.696 10.844 ( 0.000 -0.000 1.696) 1.696 10.882 ( 0.000 -0.000 4.805) 4.805 13.062 ( 0.000 -0.000 0.069) 0.069 13.062 ( 0.000 -0.000 0.069) 0.069 13.623 ( 0.000 -0.000 0.139) 0.139 13.806 ( -0.000 0.000 -0.289) 0.289 13.848 ( 0.000 -0.000 3.147) 3.147 18.462 ( -0.000 0.000 -0.222) 0.222 21.073 ( -0.000 0.000 -1.465) 1.465 21.073 ( -0.000 0.000 -1.465) 1.465 22.484 ( -0.000 0.000 -3.838) 3.838 ======================= Grid point 13 (8/47) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.00e-05 2.00e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.352 ( -6.989 6.989 5.655) 11.387 0.415 ( -10.110 10.110 6.274) 15.614 0.850 ( -0.419 0.419 21.548) 21.556 1.244 ( -0.287 0.287 -4.144) 4.164 1.298 ( 0.465 -0.465 -1.031) 1.223 1.338 ( -1.711 1.711 0.073) 2.421 1.814 ( -0.849 0.849 0.944) 1.528 1.840 ( -2.224 2.224 1.360) 3.427 1.922 ( -1.264 1.264 1.725) 2.485 2.104 ( -2.881 2.881 4.475) 6.053 2.112 ( -3.445 3.445 3.999) 6.303 3.676 ( 6.063 -6.063 -4.276) 9.581 7.294 ( 0.096 -0.096 -0.552) 0.568 7.296 ( -0.042 0.042 -0.540) 0.544 7.325 ( 0.179 -0.179 0.876) 0.912 10.876 ( -0.685 0.685 2.056) 2.273 10.891 ( -0.963 0.963 2.705) 3.029 10.986 ( -3.626 3.626 5.522) 7.536 13.055 ( 0.620 -0.620 0.481) 1.000 13.059 ( 0.382 -0.382 0.224) 0.585 13.613 ( 0.892 -0.892 0.069) 1.263 13.809 ( -0.558 0.558 -0.430) 0.898 13.878 ( 1.016 -1.016 4.120) 4.364 18.458 ( 0.099 -0.099 -0.275) 0.309 21.047 ( 0.456 -0.456 -1.914) 2.020 21.055 ( 0.040 -0.040 -1.397) 1.399 22.415 ( 0.952 -0.952 -5.663) 5.821 ======================= Grid point 14 (9/47) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.00e-05 2.00e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.575 ( -6.432 6.432 4.219) 10.027 0.701 ( -6.783 6.783 6.224) 11.435 1.125 ( -3.561 3.561 16.481) 17.234 1.203 ( -1.056 1.056 -4.396) 4.643 1.272 ( 0.559 -0.559 -1.186) 1.425 1.380 ( -0.615 0.615 1.992) 2.173 1.872 ( -2.571 2.571 1.629) 3.984 1.932 ( -2.878 2.878 3.181) 5.166 1.978 ( -1.405 1.405 2.011) 2.826 2.230 ( -3.471 3.471 3.299) 5.914 2.239 ( -3.738 3.738 2.370) 5.793 3.434 ( 8.809 -8.809 -5.795) 13.740 7.285 ( 0.177 -0.177 -0.360) 0.439 7.291 ( 0.076 -0.076 -0.251) 0.274 7.330 ( 0.196 -0.196 0.706) 0.758 10.920 ( -0.957 0.957 1.856) 2.297 10.944 ( -0.372 0.372 3.413) 3.454 11.165 ( -5.962 5.962 4.188) 9.414 13.052 ( 0.493 -0.493 0.428) 0.817 13.052 ( 0.565 -0.565 1.569) 1.760 13.584 ( 1.243 -1.243 -0.541) 1.839 13.820 ( -0.815 0.815 -0.524) 1.265 13.898 ( 1.513 -1.513 4.207) 4.720 18.452 ( 0.142 -0.142 -0.259) 0.328 21.010 ( 0.617 -0.617 -1.918) 2.107 21.039 ( 0.694 -0.694 0.171) 0.996 22.312 ( 0.961 -0.961 -7.351) 7.475 ======================= Grid point 15 (10/47) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.00e-05 2.00e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.752 ( -4.545 4.545 3.351) 7.249 0.869 ( -1.769 1.769 4.970) 5.564 1.159 ( -1.504 1.504 -5.445) 5.846 1.245 ( 0.469 -0.469 -1.229) 1.396 1.405 ( 0.776 -0.776 5.951) 6.052 1.443 ( -6.572 6.572 9.089) 13.000 1.963 ( -3.425 3.425 0.990) 4.944 2.030 ( -1.113 1.113 1.792) 2.385 2.030 ( -1.847 1.847 2.188) 3.408 2.333 ( -2.213 2.213 2.254) 3.857 2.343 ( -2.764 2.764 2.264) 4.518 3.142 ( 9.053 -9.053 -6.203) 14.227 7.278 ( 0.173 -0.173 -0.030) 0.247 7.286 ( 0.296 -0.296 0.173) 0.453 7.333 ( 0.064 -0.064 0.290) 0.304 10.960 ( -0.752 0.752 1.253) 1.644 10.987 ( 0.156 -0.156 3.151) 3.159 11.341 ( -5.576 5.576 1.260) 7.986 13.046 ( 0.451 -0.451 0.411) 0.759 13.065 ( 0.766 -0.766 3.212) 3.390 13.545 ( 0.964 -0.964 -1.314) 1.893 13.834 ( -0.794 0.794 -0.403) 1.194 13.905 ( 1.883 -1.883 3.767) 4.613 18.446 ( 0.112 -0.112 -0.181) 0.240 20.977 ( 0.402 -0.402 -1.455) 1.563 21.028 ( 1.571 -1.571 2.580) 3.404 22.209 ( -0.466 0.466 -8.400) 8.426 ======================= Grid point 16 (11/47) ======================= q-point: ( 0.50 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.00e-05 2.00e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.868 ( -1.967 1.967 2.961) 4.063 0.908 ( 1.450 -1.450 1.315) 2.437 1.147 ( -2.535 2.535 -4.417) 5.689 1.221 ( 0.188 -0.188 -1.480) 1.504 1.423 ( 1.840 -1.840 4.357) 5.075 1.657 ( -2.756 2.756 3.007) 4.923 2.041 ( -2.116 2.116 -0.041) 2.993 2.060 ( -0.512 0.512 0.787) 1.069 2.062 ( -0.157 0.157 -1.638) 1.653 2.383 ( -0.193 0.193 1.281) 1.310 2.431 ( -0.476 0.476 5.446) 5.487 2.905 ( 3.937 -3.937 -4.082) 6.904 7.277 ( 0.097 -0.097 0.343) 0.370 7.281 ( 0.385 -0.385 0.440) 0.700 7.334 ( -0.036 0.036 -0.085) 0.099 10.982 ( -0.159 0.159 0.496) 0.544 11.009 ( 0.866 -0.866 2.569) 2.846 11.439 ( -3.098 3.098 -2.761) 5.179 13.039 ( 0.384 -0.384 0.097) 0.551 13.086 ( 1.555 -1.555 4.496) 5.005 13.515 ( -0.115 0.115 -1.599) 1.607 13.848 ( -0.590 0.590 -0.057) 0.836 13.899 ( 1.992 -1.992 3.031) 4.138 18.443 ( 0.022 -0.022 -0.070) 0.077 20.960 ( -0.119 0.119 -0.690) 0.710 21.025 ( 2.261 -2.261 4.597) 5.600 22.147 ( -2.866 2.866 -8.120) 9.075 ======================= Grid point 17 (12/47) ======================= q-point: (-0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.00e-05 2.00e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.843 ( 3.153 -3.153 -2.610) 5.167 0.909 ( 1.478 -1.478 2.594) 3.331 1.167 ( -2.626 2.626 -3.022) 4.788 1.207 ( -0.772 0.772 -1.603) 1.939 1.424 ( 2.352 -2.352 4.130) 5.303 1.603 ( 5.622 -5.622 -5.224) 9.513 2.004 ( 1.080 -1.080 -5.524) 5.731 2.048 ( 0.748 -0.748 -0.252) 1.088 2.073 ( 0.253 -0.253 -0.614) 0.711 2.376 ( 1.427 -1.427 0.209) 2.029 2.443 ( 4.660 -4.660 4.367) 7.906 2.938 ( -6.798 6.798 2.940) 10.053 7.279 ( 0.240 -0.240 0.447) 0.561 7.282 ( 0.014 -0.014 0.624) 0.625 7.332 ( -0.011 0.011 -0.252) 0.253 10.979 ( 0.627 -0.627 -0.191) 0.907 11.006 ( 1.706 -1.706 2.177) 3.249 11.417 ( 0.385 -0.385 -6.302) 6.325 13.030 ( 0.236 -0.236 -0.250) 0.417 13.093 ( 2.255 -2.255 4.276) 5.334 13.518 ( -1.305 1.305 -0.915) 2.060 13.859 ( -0.224 0.224 0.284) 0.426 13.884 ( 1.812 -1.812 2.156) 3.349 18.443 ( -0.092 0.092 0.035) 0.135 20.967 ( -0.737 0.737 0.075) 1.044 21.029 ( 2.258 -2.258 5.001) 5.933 22.157 ( -5.045 5.045 -6.166) 9.430 ======================= Grid point 18 (13/47) ======================= q-point: (-0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.00e-05 2.00e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.700 ( 4.696 -4.696 -5.727) 8.769 0.856 ( 4.946 -4.946 1.538) 7.161 1.193 ( -2.031 2.031 -2.478) 3.793 1.222 ( -1.669 1.669 -0.937) 2.540 1.314 ( 10.099 -10.099 -5.892) 15.450 1.423 ( 2.547 -2.547 2.524) 4.399 1.900 ( 1.202 -1.202 -6.431) 6.652 2.012 ( 1.753 -1.753 -0.816) 2.609 2.026 ( 2.829 -2.829 -0.461) 4.027 2.323 ( 2.689 -2.689 -0.854) 3.897 2.347 ( 5.382 -5.382 0.371) 7.621 3.202 ( -9.331 9.331 6.031) 14.509 7.281 ( -0.045 0.045 0.269) 0.276 7.290 ( -0.045 0.045 0.666) 0.669 7.328 ( 0.098 -0.098 -0.208) 0.250 10.950 ( 1.334 -1.334 -0.603) 1.980 10.982 ( 2.524 -2.524 2.256) 4.223 11.283 ( 3.331 -3.331 -7.903) 9.200 13.024 ( -0.080 0.080 -0.339) 0.357 13.084 ( 1.980 -1.980 2.976) 4.086 13.549 ( -1.584 1.584 -0.023) 2.240 13.863 ( 0.267 -0.267 0.384) 0.539 13.865 ( 1.493 -1.493 1.288) 2.473 18.448 ( -0.188 0.188 0.093) 0.282 20.994 ( -1.194 1.194 0.525) 1.769 21.037 ( 1.403 -1.403 3.691) 4.191 22.234 ( -5.912 5.912 -3.318) 8.995 ======================= Grid point 19 (14/47) ======================= q-point: (-0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.00e-05 2.00e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.484 ( 6.335 -6.335 -7.981) 11.998 0.717 ( 7.591 -7.591 0.461) 10.745 0.968 ( 12.366 -12.366 -3.532) 17.841 1.231 ( -2.334 2.334 -1.852) 3.784 1.257 ( -1.659 1.659 -0.232) 2.358 1.395 ( 2.230 -2.230 1.781) 3.622 1.812 ( 0.532 -0.532 -4.242) 4.308 1.935 ( 3.823 -3.823 0.165) 5.410 1.962 ( 1.891 -1.891 -0.907) 2.824 2.208 ( 5.327 -5.327 -1.678) 7.719 2.229 ( 4.145 -4.145 -1.129) 5.969 3.482 ( -8.337 8.337 4.503) 12.621 7.287 ( -0.308 0.308 0.059) 0.439 7.298 ( -0.096 0.096 0.415) 0.437 7.323 ( 0.214 -0.214 -0.062) 0.309 10.905 ( 1.683 -1.683 -0.559) 2.445 10.944 ( 3.077 -3.077 2.703) 5.122 11.094 ( 4.595 -4.595 -6.880) 9.464 13.028 ( -0.471 0.471 -0.179) 0.689 13.074 ( 1.116 -1.116 1.556) 2.217 13.585 ( -1.178 1.178 0.271) 1.688 13.845 ( 1.144 -1.144 0.558) 1.711 13.855 ( 0.724 -0.724 0.233) 1.051 18.454 ( -0.231 0.231 0.081) 0.337 21.031 ( -1.317 1.317 0.489) 1.926 21.050 ( 0.208 -0.208 1.640) 1.666 22.345 ( -5.265 5.265 -0.967) 7.509 ======================= Grid point 20 (15/47) ======================= q-point: (-0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.00e-05 2.00e-05 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.251 ( 6.970 -6.970 0.000) 9.857 0.512 ( 9.629 -9.629 0.000) 13.617 0.644 ( 13.102 -13.102 0.000) 18.529 1.271 ( -1.924 1.924 0.000) 2.721 1.290 ( -1.182 1.182 0.000) 1.672 1.359 ( 1.674 -1.674 0.000) 2.367 1.787 ( -0.627 0.627 0.000) 0.887 1.859 ( 2.370 -2.370 0.000) 3.351 1.913 ( 1.575 -1.575 0.000) 2.228 2.072 ( 4.770 -4.770 0.000) 6.746 2.108 ( 5.198 -5.198 0.000) 7.352 3.685 ( -6.058 6.058 0.000) 8.567 7.296 ( -0.412 0.412 0.000) 0.583 7.304 ( -0.145 0.145 0.000) 0.205 7.317 ( 0.263 -0.263 0.000) 0.372 10.862 ( 1.504 -1.504 0.000) 2.128 10.897 ( 2.829 -2.829 0.000) 4.001 10.934 ( 4.140 -4.140 0.000) 5.855 13.041 ( -0.669 0.669 0.000) 0.945 13.066 ( 0.372 -0.372 0.000) 0.526 13.608 ( -0.653 0.653 0.000) 0.924 13.825 ( 0.723 -0.723 0.000) 1.023 13.836 ( 0.894 -0.894 0.000) 1.264 18.460 ( -0.205 0.205 0.000) 0.290 21.064 ( -1.077 1.077 0.000) 1.523 21.065 ( -0.650 0.650 0.000) 0.919 22.448 ( -3.573 3.573 0.000) 5.053 ======================= Grid point 23 (16/47) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.00e-05 2.00e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.368 ( 0.000 -0.000 10.180) 10.180 0.368 ( 0.000 -0.000 10.180) 10.180 1.117 ( 0.000 -0.000 21.489) 21.489 1.186 ( -0.000 0.000 -5.191) 5.191 1.288 ( -0.000 0.000 -1.534) 1.534 1.288 ( -0.000 0.000 -1.534) 1.534 1.827 ( 0.000 -0.000 2.393) 2.393 1.827 ( 0.000 -0.000 2.393) 2.393 1.925 ( 0.000 -0.000 1.898) 1.898 2.122 ( 0.000 -0.000 4.104) 4.104 2.122 ( 0.000 -0.000 4.104) 4.104 3.699 ( -0.000 0.000 -5.492) 5.492 7.288 ( -0.000 0.000 -0.538) 0.538 7.288 ( -0.000 0.000 -0.538) 0.538 7.340 ( 0.000 -0.000 1.126) 1.126 10.895 ( 0.000 -0.000 2.299) 2.299 10.895 ( 0.000 -0.000 2.299) 2.299 11.037 ( 0.000 -0.000 7.737) 7.737 13.066 ( 0.000 -0.000 0.308) 0.308 13.066 ( 0.000 -0.000 0.308) 0.308 13.630 ( 0.000 -0.000 0.429) 0.429 13.797 ( -0.000 0.000 -0.468) 0.468 13.953 ( 0.000 -0.000 5.482) 5.482 18.456 ( -0.000 0.000 -0.309) 0.309 21.026 ( -0.000 0.000 -2.327) 2.327 21.026 ( -0.000 0.000 -2.327) 2.327 22.355 ( -0.000 0.000 -6.761) 6.761 ======================= Grid point 24 (17/47) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.00e-05 2.00e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.534 ( -3.287 3.287 9.072) 10.193 0.598 ( -7.375 7.375 8.616) 13.528 1.122 ( -0.299 0.299 -5.847) 5.863 1.264 ( 0.335 -0.335 -1.671) 1.737 1.271 ( -0.536 0.536 6.180) 6.227 1.390 ( -1.614 1.614 11.868) 12.086 1.863 ( -0.451 0.451 2.793) 2.865 1.896 ( -2.668 2.668 3.227) 4.965 1.970 ( -1.426 1.426 2.252) 3.023 2.188 ( -2.099 2.099 2.193) 3.690 2.194 ( -2.424 2.424 2.800) 4.427 3.553 ( 5.931 -5.931 -6.044) 10.338 7.283 ( -0.007 0.007 -0.319) 0.319 7.285 ( -0.166 0.166 -0.324) 0.400 7.349 ( 0.370 -0.370 1.089) 1.208 10.927 ( -0.463 0.463 2.033) 2.136 10.950 ( -1.929 1.929 2.084) 3.433 11.143 ( -1.280 1.280 7.208) 7.431 13.067 ( 0.312 -0.312 0.467) 0.643 13.074 ( -0.208 0.208 1.071) 1.111 13.617 ( 1.402 -1.402 0.227) 1.995 13.797 ( -0.521 0.521 -0.497) 0.889 14.002 ( 1.621 -1.621 5.996) 6.419 18.451 ( 0.075 -0.075 -0.282) 0.301 20.995 ( 0.253 -0.253 -2.308) 2.336 21.020 ( -1.475 1.475 -1.474) 2.554 22.248 ( 1.551 -1.551 -8.055) 8.348 ======================= Grid point 25 (18/47) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.00e-05 2.00e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.714 ( -3.491 3.491 7.012) 8.576 0.841 ( -5.095 5.095 5.231) 8.904 1.063 ( -0.756 0.756 -6.050) 6.144 1.235 ( 0.360 -0.360 -1.869) 1.937 1.387 ( -4.423 4.423 2.577) 6.765 1.546 ( 0.995 -0.995 13.615) 13.687 1.916 ( -1.691 1.691 1.786) 2.985 2.004 ( -2.556 2.556 2.760) 4.548 2.030 ( -1.071 1.071 2.292) 2.747 2.270 ( -3.661 3.661 0.355) 5.189 2.292 ( -3.238 3.238 1.778) 4.913 3.300 ( 8.975 -8.975 -5.494) 13.831 7.281 ( 0.016 -0.016 0.024) 0.032 7.288 ( -0.212 0.212 0.015) 0.300 7.348 ( 0.636 -0.636 0.757) 1.176 10.961 ( -0.567 0.567 1.434) 1.643 11.017 ( -1.283 1.283 2.336) 2.958 11.258 ( -2.561 2.561 3.645) 5.138 13.063 ( 0.511 -0.511 0.471) 0.863 13.108 ( -0.719 0.719 2.892) 3.066 13.571 ( 2.197 -2.197 -0.591) 3.163 13.809 ( -0.854 0.854 -0.394) 1.271 14.019 ( 2.670 -2.670 5.605) 6.758 18.446 ( 0.092 -0.092 -0.207) 0.244 20.964 ( 0.193 -0.193 -1.850) 1.870 21.062 ( -1.799 1.799 1.799) 3.116 22.099 ( 1.555 -1.555 -10.031) 10.269 ======================= Grid point 26 (19/47) ======================= q-point: ( 0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.00e-05 2.00e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.862 ( -2.576 2.576 5.496) 6.593 0.938 ( 0.021 -0.021 -0.009) 0.031 1.037 ( -2.615 2.615 -3.374) 5.006 1.202 ( 0.277 -0.277 -2.398) 2.430 1.492 ( -1.061 1.061 2.989) 3.345 1.678 ( -0.070 0.070 8.473) 8.473 1.981 ( -2.473 2.473 0.509) 3.534 2.049 ( 0.203 -0.203 -0.609) 0.674 2.068 ( -0.186 0.186 1.432) 1.456 2.376 ( -1.974 1.974 1.240) 3.054 2.394 ( -6.000 6.000 2.182) 8.761 3.022 ( 9.002 -9.002 -3.914) 13.319 7.283 ( 0.006 -0.006 0.369) 0.369 7.294 ( -0.012 0.012 0.432) 0.432 7.338 ( 0.580 -0.580 0.171) 0.839 10.985 ( -0.282 0.282 0.750) 0.849 11.062 ( 0.072 -0.072 2.935) 2.937 11.334 ( -2.410 2.410 -1.373) 3.674 13.053 ( 0.636 -0.636 0.218) 0.925 13.171 ( -0.230 0.230 5.145) 5.155 13.506 ( 1.694 -1.694 -1.990) 3.115 13.827 ( -0.961 0.961 -0.124) 1.365 14.009 ( 3.186 -3.186 4.492) 6.362 18.442 ( 0.043 -0.043 -0.108) 0.124 20.945 ( -0.178 0.178 -1.113) 1.141 21.137 ( 0.059 -0.059 6.624) 6.624 21.956 ( -1.340 1.340 -12.295) 12.440 ======================= Grid point 27 (20/47) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.00e-05 2.00e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.884 ( 2.232 -2.232 -2.721) 4.167 0.963 ( -0.577 0.577 4.654) 4.725 1.079 ( -2.441 2.441 -1.151) 3.639 1.166 ( -0.220 0.220 -3.074) 3.089 1.521 ( 1.455 -1.455 3.327) 3.912 1.686 ( 4.402 -4.402 0.467) 6.243 1.985 ( 2.282 -2.282 -4.098) 5.216 2.037 ( -1.842 1.842 -0.211) 2.613 2.072 ( 0.645 -0.645 0.272) 0.951 2.408 ( 0.309 -0.309 0.735) 0.855 2.587 ( -2.502 2.502 6.885) 7.741 2.826 ( 1.108 -1.108 -3.141) 3.510 7.289 ( -0.030 0.030 0.554) 0.556 7.296 ( 0.443 -0.443 0.750) 0.977 7.328 ( 0.110 -0.110 -0.403) 0.432 10.990 ( 0.312 -0.312 0.178) 0.475 11.085 ( 1.356 -1.356 3.775) 4.234 11.331 ( -0.781 0.781 -5.579) 5.687 13.039 ( 0.622 -0.622 -0.077) 0.883 13.218 ( 2.429 -2.429 5.877) 6.807 13.464 ( -1.036 1.036 -2.769) 3.133 13.849 ( -0.797 0.797 0.131) 1.135 13.978 ( 3.152 -3.152 2.998) 5.373 18.442 ( -0.050 0.050 -0.020) 0.073 20.947 ( -0.714 0.714 -0.381) 1.080 21.190 ( 3.745 -3.745 8.715) 10.198 21.902 ( -6.614 6.614 -11.557) 14.868 ======================= Grid point 28 (21/47) ======================= q-point: (-0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.00e-05 2.00e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.775 ( 4.578 -4.578 -2.159) 6.824 0.976 ( 3.228 -3.228 2.326) 5.123 1.120 ( -2.092 2.092 -0.915) 3.097 1.161 ( -2.075 2.075 -1.730) 3.407 1.485 ( 7.015 -7.015 -1.456) 10.027 1.523 ( 4.546 -4.546 1.273) 6.554 1.876 ( 2.275 -2.275 -3.819) 4.994 2.043 ( 1.409 -1.409 -0.096) 1.995 2.059 ( 0.233 -0.233 -0.435) 0.546 2.381 ( 2.253 -2.253 0.123) 3.188 2.525 ( 7.811 -7.811 1.905) 11.209 3.002 ( -11.258 11.258 1.758) 16.018 7.291 ( 0.513 -0.513 0.396) 0.827 7.296 ( -0.036 0.036 0.426) 0.429 7.325 ( -0.142 0.142 -0.276) 0.341 10.974 ( 1.016 -1.016 -0.118) 1.442 11.089 ( 2.608 -2.608 4.774) 6.033 11.244 ( 1.339 -1.339 -7.207) 7.452 13.025 ( 0.372 -0.372 -0.152) 0.548 13.190 ( 3.776 -3.776 2.792) 6.027 13.493 ( -2.682 2.682 -0.880) 3.893 13.865 ( -0.355 0.355 0.173) 0.531 13.934 ( 2.666 -2.666 1.416) 4.028 18.444 ( -0.149 0.149 0.023) 0.212 20.968 ( -1.191 1.191 0.046) 1.685 21.162 ( 4.762 -4.762 4.542) 8.123 21.997 ( -9.161 9.161 -5.304) 14.000 ======================= Grid point 29 (22/47) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.00e-05 2.00e-05 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.617 ( 7.205 -7.205 0.000) 10.190 0.879 ( 5.678 -5.678 0.000) 8.030 1.164 ( -2.230 2.230 0.000) 3.153 1.207 ( -2.239 2.239 0.000) 3.167 1.229 ( 11.212 -11.212 0.000) 15.856 1.468 ( 2.695 -2.695 0.000) 3.811 1.806 ( 1.387 -1.387 0.000) 1.962 2.001 ( 1.883 -1.883 0.000) 2.662 2.020 ( 2.790 -2.790 0.000) 3.946 2.313 ( 3.333 -3.333 0.000) 4.714 2.352 ( 7.127 -7.127 0.000) 10.079 3.281 ( -10.542 10.542 0.000) 14.908 7.285 ( 0.098 -0.098 0.000) 0.139 7.300 ( -0.033 0.033 0.000) 0.046 7.325 ( 0.016 -0.016 0.000) 0.023 10.942 ( 1.554 -1.554 0.000) 2.197 11.057 ( 3.558 -3.558 0.000) 5.032 11.131 ( 3.095 -3.095 0.000) 4.377 13.020 ( -0.064 0.064 0.000) 0.091 13.128 ( 2.563 -2.563 0.000) 3.624 13.547 ( -2.063 2.063 0.000) 2.918 13.868 ( 0.236 -0.236 0.000) 0.333 13.887 ( 1.954 -1.954 0.000) 2.764 18.449 ( -0.217 0.217 0.000) 0.307 21.001 ( -1.416 1.416 0.000) 2.003 21.096 ( 2.662 -2.662 0.000) 3.765 22.177 ( -7.905 7.905 0.000) 11.180 ======================= Grid point 34 (23/47) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.00e-05 2.00e-05 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.619 ( 0.000 -0.000 10.317) 10.317 0.619 ( 0.000 -0.000 10.317) 10.317 1.047 ( -0.000 0.000 -6.106) 6.106 1.250 ( -0.000 0.000 -1.520) 1.520 1.250 ( -0.000 0.000 -1.520) 1.520 1.588 ( 0.000 -0.000 17.767) 17.767 1.905 ( 0.000 -0.000 3.894) 3.894 1.905 ( 0.000 -0.000 3.894) 3.894 1.971 ( 0.000 -0.000 1.853) 1.853 2.188 ( 0.000 -0.000 1.298) 1.298 2.188 ( 0.000 -0.000 1.298) 1.298 3.544 ( -0.000 0.000 -7.249) 7.249 7.280 ( -0.000 0.000 -0.166) 0.166 7.280 ( -0.000 0.000 -0.166) 0.166 7.368 ( 0.000 -0.000 1.114) 1.114 10.945 ( 0.000 -0.000 1.775) 1.775 10.945 ( 0.000 -0.000 1.775) 1.775 11.227 ( 0.000 -0.000 7.695) 7.695 13.077 ( 0.000 -0.000 0.552) 0.552 13.077 ( 0.000 -0.000 0.552) 0.552 13.640 ( 0.000 -0.000 0.379) 0.379 13.785 ( -0.000 0.000 -0.468) 0.468 14.098 ( 0.000 -0.000 6.357) 6.357 18.449 ( -0.000 0.000 -0.250) 0.250 20.970 ( -0.000 0.000 -2.273) 2.273 20.970 ( -0.000 0.000 -2.273) 2.273 22.179 ( -0.000 0.000 -7.536) 7.536 ======================= Grid point 35 (24/47) ======================= q-point: ( 0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.00e-05 2.00e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.752 ( -1.395 1.395 8.465) 8.692 0.794 ( -4.223 4.223 7.162) 9.325 0.980 ( -0.309 0.309 -5.667) 5.684 1.225 ( 0.585 -0.585 -1.539) 1.747 1.288 ( -4.340 4.340 -0.206) 6.142 1.755 ( 2.072 -2.072 14.001) 14.305 1.930 ( 0.701 -0.701 2.461) 2.653 1.985 ( -2.191 2.191 4.106) 5.144 2.029 ( -1.689 1.689 2.683) 3.592 2.209 ( -1.341 1.341 -0.606) 1.991 2.229 ( -2.753 2.753 0.045) 3.894 3.397 ( 4.865 -4.865 -6.624) 9.551 7.280 ( -0.101 0.101 0.038) 0.147 7.282 ( -0.242 0.242 0.025) 0.344 7.373 ( 0.535 -0.535 0.875) 1.157 10.967 ( -0.293 0.293 1.254) 1.321 10.988 ( -1.906 1.906 1.114) 2.917 11.304 ( 0.532 -0.532 5.855) 5.903 13.079 ( 0.344 -0.344 0.526) 0.716 13.102 ( -1.434 1.434 1.154) 2.333 13.621 ( 1.843 -1.843 0.098) 2.608 13.787 ( -0.551 0.551 -0.371) 0.863 14.147 ( 1.958 -1.958 5.709) 6.345 18.445 ( 0.054 -0.054 -0.182) 0.198 20.944 ( 0.044 -0.044 -1.820) 1.821 20.991 ( -3.580 3.580 -0.862) 5.136 22.055 ( 2.909 -2.909 -7.493) 8.548 ======================= Grid point 36 (25/47) ======================= q-point: ( 0.50 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.00e-05 2.00e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.879 ( -1.918 1.918 6.153) 6.725 0.916 ( -0.563 0.563 -2.014) 2.166 0.951 ( -2.754 2.754 0.063) 3.896 1.185 ( 0.847 -0.847 -2.178) 2.486 1.430 ( -5.734 5.734 1.458) 8.239 1.837 ( 2.902 -2.902 9.987) 10.797 1.949 ( -0.785 0.785 0.930) 1.448 2.057 ( 0.017 -0.017 1.394) 1.395 2.082 ( -0.345 0.345 1.864) 1.927 2.260 ( -4.778 4.778 -1.035) 6.836 2.314 ( -3.875 3.875 0.166) 5.483 3.180 ( 7.499 -7.499 -4.171) 11.396 7.285 ( -0.158 0.158 0.211) 0.307 7.291 ( -0.395 0.395 0.169) 0.584 7.363 ( 0.969 -0.969 0.468) 1.448 10.986 ( -0.315 0.315 0.685) 0.817 11.051 ( -2.387 2.387 0.704) 3.448 11.333 ( 1.294 -1.294 2.432) 3.043 13.072 ( 0.657 -0.657 0.302) 0.977 13.175 ( -2.838 2.838 2.331) 4.642 13.556 ( 3.316 -3.316 -0.583) 4.725 13.802 ( -0.972 0.972 -0.171) 1.385 14.142 ( 3.296 -3.296 4.153) 6.242 18.442 ( 0.056 -0.056 -0.101) 0.129 20.927 ( -0.159 0.159 -1.109) 1.131 21.121 ( -6.236 6.236 2.909) 9.287 21.867 ( 4.644 -4.644 -8.476) 10.723 ======================= Grid point 37 (26/47) ======================= q-point: (-0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.00e-05 2.00e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.881 ( 0.407 -0.407 -2.291) 2.363 0.989 ( -2.000 2.000 4.495) 5.310 1.020 ( -2.267 2.267 0.237) 3.214 1.134 ( 0.908 -0.908 -3.025) 3.286 1.543 ( -2.068 2.068 1.176) 3.153 1.835 ( 5.049 -5.049 4.386) 8.380 1.988 ( -1.874 1.874 0.116) 2.653 2.011 ( 2.764 -2.764 -2.038) 4.409 2.093 ( 0.531 -0.531 0.554) 0.933 2.394 ( -2.191 2.191 0.327) 3.116 2.439 ( -9.897 9.897 1.255) 14.053 2.956 ( 8.379 -8.379 -1.523) 11.948 7.292 ( -0.171 0.171 0.240) 0.341 7.303 ( -0.408 0.408 0.271) 0.638 7.340 ( 1.122 -1.122 0.014) 1.587 10.996 ( -0.029 0.029 0.226) 0.229 11.115 ( -1.974 1.974 1.268) 3.066 11.300 ( 2.104 -2.104 -1.016) 3.144 13.056 ( 0.824 -0.824 0.053) 1.166 13.283 ( -3.054 3.054 3.465) 5.537 13.454 ( 3.847 -3.847 -2.025) 5.805 13.826 ( -1.111 1.111 0.003) 1.571 14.093 ( 3.787 -3.787 2.057) 5.737 18.441 ( 0.002 -0.002 -0.032) 0.032 20.927 ( -0.541 0.541 -0.409) 0.868 21.339 ( -4.509 4.509 9.752) 11.651 21.654 ( 1.842 -1.842 -12.139) 12.416 ======================= Grid point 39 (27/47) ======================= q-point: (-0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.00e-05 2.00e-05 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.841 ( 2.012 -2.012 0.000) 2.846 1.064 ( 2.358 -2.358 0.000) 3.334 1.069 ( -1.895 1.895 0.000) 2.679 1.086 ( -2.738 2.738 0.000) 3.872 1.561 ( 1.037 -1.037 0.000) 1.466 1.699 ( 7.794 -7.794 0.000) 11.023 1.921 ( 3.162 -3.162 0.000) 4.472 2.034 ( -1.710 1.710 0.000) 2.419 2.075 ( 1.120 -1.120 0.000) 1.584 2.417 ( 0.413 -0.413 0.000) 0.585 2.724 ( -12.204 12.204 0.000) 17.260 2.741 ( 8.798 -8.798 0.000) 12.443 7.297 ( -0.120 0.120 0.000) 0.169 7.313 ( 1.028 -1.028 0.000) 1.454 7.316 ( -0.393 0.393 0.000) 0.556 10.992 ( 0.484 -0.484 0.000) 0.684 11.172 ( -1.328 1.328 0.000) 1.877 11.219 ( 3.221 -3.221 0.000) 4.556 13.037 ( 0.726 -0.726 0.000) 1.026 13.318 ( 5.056 -5.056 0.000) 7.151 13.404 ( -3.872 3.872 0.000) 5.476 13.851 ( -0.884 0.884 0.000) 1.250 14.017 ( 3.486 -3.486 0.000) 4.930 18.441 ( -0.077 0.077 0.000) 0.109 20.942 ( -0.943 0.943 0.000) 1.333 21.351 ( 7.782 -7.782 0.000) 11.006 21.705 ( -11.478 11.478 0.000) 16.233 ======================= Grid point 46 (28/47) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.00e-05 2.00e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.829 ( 0.000 -0.000 6.699) 6.699 0.829 ( 0.000 -0.000 6.699) 6.699 0.916 ( -0.000 0.000 -4.448) 4.448 1.220 ( -0.000 0.000 -0.888) 0.888 1.220 ( -0.000 0.000 -0.888) 0.888 1.943 ( 0.000 -0.000 11.359) 11.359 2.005 ( 0.000 -0.000 4.339) 4.339 2.005 ( 0.000 -0.000 4.339) 4.339 2.008 ( 0.000 -0.000 1.125) 1.125 2.180 ( -0.000 0.000 -1.914) 1.914 2.180 ( -0.000 0.000 -1.914) 1.914 3.375 ( -0.000 0.000 -6.248) 6.248 7.279 ( 0.000 -0.000 0.083) 0.083 7.279 ( 0.000 -0.000 0.083) 0.083 7.390 ( 0.000 -0.000 0.683) 0.683 10.976 ( 0.000 -0.000 0.849) 0.849 10.976 ( 0.000 -0.000 0.849) 0.849 11.380 ( 0.000 -0.000 4.737) 4.737 13.090 ( 0.000 -0.000 0.461) 0.461 13.090 ( 0.000 -0.000 0.461) 0.461 13.647 ( 0.000 -0.000 0.163) 0.163 13.776 ( -0.000 0.000 -0.290) 0.290 14.233 ( 0.000 -0.000 4.469) 4.469 18.444 ( -0.000 0.000 -0.125) 0.125 20.925 ( -0.000 0.000 -1.377) 1.377 20.925 ( -0.000 0.000 -1.377) 1.377 22.022 ( -0.000 0.000 -5.103) 5.103 ======================= Grid point 47 (29/47) ======================= q-point: ( 0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.00e-05 2.00e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.876 ( -0.197 0.197 -2.419) 2.435 0.904 ( -1.080 1.080 3.685) 3.989 0.914 ( -1.731 1.731 2.511) 3.507 1.195 ( 1.290 -1.290 -0.828) 2.003 1.289 ( -5.884 5.884 0.190) 8.323 1.970 ( 1.637 -1.637 0.882) 2.477 2.008 ( 2.353 -2.353 6.829) 7.597 2.079 ( -0.464 0.464 3.008) 3.079 2.094 ( -0.809 0.809 2.401) 2.660 2.162 ( -1.499 1.499 -2.944) 3.628 2.204 ( -4.297 4.297 -1.605) 6.285 3.268 ( 3.773 -3.773 -3.367) 6.309 7.282 ( -0.158 0.158 0.086) 0.240 7.284 ( -0.276 0.276 0.078) 0.398 7.388 ( 0.634 -0.634 0.333) 0.956 10.986 ( -0.211 0.211 0.391) 0.492 11.004 ( -1.665 1.665 0.312) 2.376 11.404 ( 1.552 -1.552 2.227) 3.127 13.089 ( 0.419 -0.419 0.233) 0.637 13.123 ( -2.324 2.324 0.510) 3.326 13.622 ( 2.129 -2.129 0.005) 3.011 13.780 ( -0.607 0.607 -0.133) 0.869 14.249 ( 2.100 -2.100 2.409) 3.824 18.443 ( 0.043 -0.043 -0.059) 0.084 20.913 ( -0.089 0.089 -0.684) 0.695 20.979 ( -5.405 5.405 -0.203) 7.647 21.921 ( 4.297 -4.297 -3.159) 6.850 ======================= Grid point 48 (30/47) ======================= q-point: (-0.40 -0.60 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.00e-05 2.00e-05 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.867 ( -0.197 0.197 0.000) 0.278 0.966 ( -2.049 2.049 0.000) 2.897 0.971 ( -2.058 2.058 0.000) 2.911 1.149 ( 1.721 -1.721 0.000) 2.434 1.450 ( -6.137 6.137 0.000) 8.680 1.960 ( -0.418 0.418 0.000) 0.592 1.983 ( 4.012 -4.012 0.000) 5.674 2.059 ( 2.194 -2.194 0.000) 3.103 2.107 ( 0.284 -0.284 0.000) 0.401 2.241 ( -6.453 6.453 0.000) 9.125 2.313 ( -4.535 4.535 0.000) 6.413 3.126 ( 6.502 -6.502 0.000) 9.195 7.288 ( -0.234 0.234 0.000) 0.332 7.293 ( -0.462 0.462 0.000) 0.653 7.369 ( 1.099 -1.099 0.000) 1.554 10.994 ( -0.232 0.232 0.000) 0.328 11.058 ( -2.633 2.633 0.000) 3.723 11.363 ( 2.698 -2.698 0.000) 3.815 13.076 ( 0.745 -0.745 0.000) 1.054 13.205 ( -3.962 3.962 0.000) 5.603 13.548 ( 3.958 -3.958 0.000) 5.598 13.800 ( -1.038 1.038 0.000) 1.468 14.195 ( 3.479 -3.479 0.000) 4.920 18.441 ( 0.042 -0.042 0.000) 0.060 20.914 ( -0.295 0.295 0.000) 0.417 21.166 ( -9.802 9.802 0.000) 13.862 21.753 ( 7.721 -7.721 0.000) 10.920 ======================= Grid point 60 (31/47) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.00e-05 2.00e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.859 ( 0.000 -0.000 0.000) 0.000 0.913 ( 0.000 -0.000 0.000) 0.000 0.913 ( 0.000 -0.000 0.000) 0.000 1.209 ( 0.000 -0.000 0.000) 0.000 1.209 ( 0.000 -0.000 0.000) 0.000 2.022 ( 0.000 -0.000 0.000) 0.000 2.088 ( 0.000 -0.000 0.000) 0.000 2.101 ( 0.000 -0.000 0.000) 0.000 2.101 ( 0.000 -0.000 0.000) 0.000 2.112 ( -0.000 0.000 -0.000) 0.000 2.112 ( -0.000 0.000 -0.000) 0.000 3.291 ( 0.000 -0.000 0.000) 0.000 7.281 ( 0.000 -0.000 0.000) 0.000 7.281 ( 0.000 -0.000 0.000) 0.000 7.398 ( 0.000 -0.000 0.000) 0.000 10.986 ( 0.000 -0.000 0.000) 0.000 10.986 ( 0.000 -0.000 0.000) 0.000 11.438 ( 0.000 -0.000 0.000) 0.000 13.096 ( 0.000 -0.000 0.000) 0.000 13.096 ( 0.000 -0.000 0.000) 0.000 13.649 ( 0.000 -0.000 0.000) 0.000 13.772 ( 0.000 -0.000 0.000) 0.000 14.290 ( 0.000 -0.000 0.000) 0.000 18.443 ( 0.000 -0.000 0.000) 0.000 20.908 ( 0.000 -0.000 0.000) 0.000 20.908 ( 0.000 -0.000 0.000) 0.000 21.958 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 132 (32/47) ======================= q-point: ( 0.30 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.00e-05 2.00e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.451 ( 0.000 6.081 9.335) 11.141 0.620 ( 0.000 14.808 4.745) 15.550 1.094 ( 0.000 0.533 18.687) 18.695 1.185 ( -0.000 -0.184 -4.825) 4.829 1.264 ( -0.000 -1.898 -1.327) 2.316 1.383 ( 0.000 4.677 0.954) 4.773 1.804 ( 0.000 -0.991 2.068) 2.293 1.921 ( 0.000 5.631 2.876) 6.323 1.956 ( 0.000 1.862 2.052) 2.771 2.185 ( 0.000 5.317 1.613) 5.556 2.193 ( 0.000 5.539 4.824) 7.345 3.552 ( -0.000 -10.692 -5.494) 12.021 7.286 ( -0.000 -0.126 -0.360) 0.382 7.294 ( -0.000 0.379 -0.502) 0.629 7.333 ( 0.000 -0.481 0.939) 1.055 10.908 ( 0.000 1.100 2.086) 2.359 10.957 ( 0.000 4.316 2.218) 4.852 11.065 ( 0.000 2.212 6.473) 6.840 13.042 ( -0.000 -1.526 0.603) 1.641 13.081 ( 0.000 1.280 0.912) 1.572 13.600 ( -0.000 -2.163 -0.114) 2.166 13.814 ( 0.000 1.620 -0.632) 1.739 13.921 ( 0.000 -2.027 4.964) 5.361 18.454 ( -0.000 -0.162 -0.285) 0.328 21.025 ( -0.000 -0.420 -1.952) 1.997 21.045 ( 0.000 1.527 -0.969) 1.809 22.314 ( -0.000 -3.603 -7.356) 8.191 ======================= Grid point 133 (33/47) ======================= q-point: ( 0.40 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.00e-05 2.00e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.649 ( -3.048 5.627 7.190) 9.626 0.832 ( -0.982 9.310 4.259) 10.285 1.129 ( -0.773 0.138 -5.343) 5.400 1.230 ( -0.994 -2.361 -1.036) 2.763 1.325 ( -2.422 4.416 13.402) 14.317 1.448 ( 1.555 2.836 3.541) 4.796 1.850 ( -3.892 -0.089 2.433) 4.591 2.005 ( -0.321 2.094 2.174) 3.036 2.018 ( -0.218 3.520 2.725) 4.457 2.265 ( -1.678 5.327 -0.751) 5.636 2.333 ( 0.047 7.739 4.639) 9.023 3.311 ( 4.126 -13.048 -6.141) 14.999 7.283 ( 0.148 0.108 0.005) 0.183 7.292 ( 0.162 0.336 -0.260) 0.455 7.335 ( 0.119 -0.655 0.700) 0.966 10.947 ( -0.344 1.127 1.586) 1.976 11.019 ( 2.285 3.252 2.866) 4.900 11.194 ( -5.394 2.587 3.871) 7.126 13.037 ( -0.318 -1.290 0.999) 1.663 13.112 ( 1.570 2.547 2.149) 3.684 13.561 ( 0.332 -2.928 -0.856) 3.069 13.828 ( 0.040 2.052 -0.780) 2.196 13.948 ( 1.233 -2.330 5.081) 5.724 18.448 ( 0.053 -0.163 -0.234) 0.290 20.993 ( 0.642 -0.469 -1.569) 1.759 21.068 ( 1.222 2.925 1.228) 3.400 22.169 ( -1.737 -5.205 -9.202) 10.714 ======================= Grid point 134 (34/47) ======================= q-point: ( 0.50 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.00e-05 2.00e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.811 ( -2.641 3.909 4.693) 6.654 0.943 ( 1.589 2.635 2.445) 3.930 1.085 ( -1.932 0.969 -5.249) 5.676 1.207 ( -1.278 -1.975 -0.619) 2.433 1.483 ( 2.423 2.148 2.779) 4.267 1.570 ( -3.306 4.156 9.720) 11.076 1.939 ( -5.019 1.199 1.814) 5.470 2.050 ( -0.287 0.870 1.560) 1.809 2.066 ( -0.063 0.607 0.452) 0.759 2.329 ( -2.218 3.822 -1.862) 4.795 2.476 ( 2.318 8.763 5.081) 10.391 3.026 ( 4.725 -12.840 -5.349) 14.690 7.284 ( 0.422 0.285 0.216) 0.554 7.292 ( 0.354 0.080 0.310) 0.478 7.333 ( -0.004 -0.507 0.216) 0.551 10.976 ( -0.270 0.709 0.841) 1.133 11.052 ( 2.782 1.480 3.125) 4.438 11.318 ( -6.236 1.889 -0.189) 6.519 13.040 ( -0.169 -0.794 0.996) 1.285 13.153 ( 3.213 2.648 3.859) 5.677 13.510 ( -0.350 -2.578 -1.766) 3.144 13.841 ( -0.025 1.529 -0.698) 1.681 13.959 ( 2.469 -1.702 4.625) 5.512 18.444 ( 0.038 -0.101 -0.141) 0.178 20.966 ( 0.540 -0.294 -0.870) 1.065 21.106 ( 3.877 2.605 4.296) 6.346 22.034 ( -5.660 -4.113 -10.558) 12.666 ======================= Grid point 135 (35/47) ======================= q-point: (-0.40 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.00e-05 2.00e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.913 ( 0.372 0.000 0.372) 0.526 0.922 ( 1.740 0.000 1.740) 2.461 1.076 ( -3.168 0.000 -3.168) 4.480 1.199 ( -0.801 0.000 -0.801) 1.133 1.496 ( 3.297 0.000 3.297) 4.663 1.685 ( 1.438 0.000 1.438) 2.034 2.009 ( -1.570 0.000 -1.570) 2.220 2.055 ( -0.654 0.000 -0.654) 0.925 2.067 ( 0.587 0.000 0.587) 0.831 2.356 ( -2.311 0.000 -2.311) 3.268 2.574 ( 5.780 0.000 5.780) 8.174 2.849 ( -1.223 -0.000 -1.223) 1.729 7.284 ( 0.314 0.000 0.314) 0.444 7.292 ( 0.693 -0.000 0.693) 0.980 7.331 ( -0.132 0.000 -0.132) 0.187 10.988 ( 0.158 -0.000 0.158) 0.224 11.063 ( 2.954 0.000 2.954) 4.178 11.367 ( -4.026 0.000 -4.026) 5.694 13.043 ( 0.447 0.000 0.447) 0.632 13.176 ( 4.560 0.000 4.560) 6.448 13.482 ( -1.737 0.000 -1.737) 2.456 13.846 ( -0.361 0.000 -0.361) 0.511 13.961 ( 3.685 0.000 3.685) 5.212 18.442 ( -0.037 0.000 -0.037) 0.053 20.956 ( -0.056 0.000 -0.056) 0.079 21.126 ( 5.683 0.000 5.683) 8.037 21.976 ( -9.590 0.000 -9.590) 13.563 ======================= Grid point 144 (36/47) ======================= q-point: ( 0.40 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.00e-05 2.00e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.673 ( 0.000 3.923 8.832) 9.664 0.763 ( 0.000 9.668 6.782) 11.809 1.053 ( -0.000 0.398 -5.988) 6.001 1.233 ( -0.000 -1.357 -1.076) 1.732 1.331 ( 0.000 5.993 0.700) 6.034 1.565 ( 0.000 -1.435 14.724) 14.793 1.871 ( 0.000 -1.405 3.156) 3.455 1.992 ( 0.000 5.631 2.968) 6.365 2.010 ( 0.000 1.821 2.442) 3.046 2.198 ( 0.000 1.433 -0.430) 1.496 2.282 ( 0.000 7.473 2.407) 7.852 3.413 ( -0.000 -10.476 -6.177) 12.161 7.282 ( 0.000 0.230 0.015) 0.230 7.285 ( 0.000 0.384 -0.203) 0.434 7.357 ( 0.000 -0.844 0.955) 1.275 10.952 ( 0.000 0.635 1.518) 1.645 11.001 ( 0.000 4.269 1.426) 4.501 11.223 ( 0.000 -0.395 6.345) 6.357 13.062 ( -0.000 -1.084 0.959) 1.447 13.109 ( 0.000 2.633 1.308) 2.940 13.599 ( -0.000 -3.258 -0.027) 3.258 13.800 ( 0.000 1.286 -0.513) 1.384 14.057 ( 0.000 -2.937 6.049) 6.725 18.447 ( -0.000 -0.115 -0.229) 0.257 20.981 ( -0.000 0.528 -1.535) 1.623 21.022 ( 0.000 4.311 -0.862) 4.397 22.116 ( -0.000 -5.059 -8.733) 10.092 ======================= Grid point 145 (37/47) ======================= q-point: ( 0.50 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.00e-05 2.00e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.810 ( -1.455 2.710 5.841) 6.602 0.933 ( -0.005 6.018 3.808) 7.122 0.994 ( -0.761 0.904 -5.305) 5.435 1.208 ( 0.083 -1.150 -0.819) 1.414 1.441 ( -2.125 7.414 1.145) 7.797 1.692 ( 0.767 -2.538 11.804) 12.098 1.912 ( -2.385 0.000 2.403) 3.385 2.056 ( 0.127 1.437 1.983) 2.452 2.066 ( 0.126 1.422 1.221) 1.879 2.222 ( -3.557 2.156 -2.298) 4.752 2.416 ( 0.852 10.905 2.273) 11.171 3.181 ( 3.659 -12.683 -4.744) 14.027 7.286 ( 0.186 0.353 0.110) 0.414 7.291 ( -0.183 0.537 0.203) 0.603 7.352 ( 0.368 -1.162 0.598) 1.357 10.976 ( -0.326 0.478 0.828) 1.010 11.068 ( 0.301 4.246 1.267) 4.442 11.279 ( -1.582 -1.511 3.141) 3.827 13.063 ( 0.128 -0.853 0.984) 1.309 13.171 ( 0.139 4.163 2.540) 4.878 13.542 ( 0.927 -4.449 -0.744) 4.605 13.813 ( -0.261 1.542 -0.450) 1.628 14.076 ( 1.774 -3.244 5.216) 6.393 18.443 ( 0.029 -0.099 -0.148) 0.180 20.966 ( 1.562 0.984 -0.667) 1.963 21.108 ( -1.963 6.222 2.163) 6.873 21.931 ( -0.550 -6.993 -10.046) 12.253 ======================= Grid point 146 (38/47) ======================= q-point: ( 0.60 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.00e-05 2.00e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.906 ( -1.800 0.419 1.203) 2.205 0.935 ( -0.300 0.666 -1.576) 1.738 1.032 ( 0.227 2.793 1.884) 3.376 1.181 ( 0.669 0.025 -1.820) 1.939 1.541 ( -0.036 3.046 1.908) 3.594 1.761 ( 1.937 -2.713 6.200) 7.039 1.975 ( -2.455 1.254 1.015) 2.937 2.045 ( 1.432 -0.989 -2.181) 2.791 2.085 ( 0.399 -0.029 1.232) 1.296 2.275 ( -6.880 -0.109 -1.816) 7.116 2.577 ( 1.469 13.381 3.251) 13.849 2.936 ( 4.537 -12.086 -2.460) 13.142 7.289 ( 0.061 0.140 0.211) 0.261 7.304 ( 0.134 0.674 0.556) 0.884 7.336 ( 0.484 -1.066 0.065) 1.172 10.989 ( -0.289 0.022 0.272) 0.398 11.119 ( 1.473 2.441 2.317) 3.673 11.293 ( -1.978 -1.605 -1.435) 2.923 13.059 ( 0.823 -0.346 0.520) 1.033 13.256 ( 0.801 3.245 4.358) 5.492 13.462 ( 0.623 -3.631 -2.222) 4.303 13.830 ( -0.596 1.013 -0.247) 1.201 14.064 ( 3.329 -2.360 3.695) 5.505 18.441 ( -0.003 -0.031 -0.062) 0.070 20.956 ( 1.585 1.350 -0.059) 2.083 21.244 ( 0.166 3.161 7.355) 8.007 21.754 ( -4.794 -3.477 -12.294) 13.647 ======================= Grid point 147 (39/47) ======================= q-point: (-0.30 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.00e-05 2.00e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.860 ( 2.525 -1.421 -2.029) 3.538 0.995 ( -4.003 -0.383 1.811) 4.410 1.052 ( 1.222 -1.926 1.204) 2.580 1.159 ( 0.605 2.707 -2.277) 3.588 1.563 ( 1.735 -0.980 1.840) 2.712 1.699 ( 7.072 -4.789 0.239) 8.544 1.942 ( 2.675 -2.416 -2.632) 4.463 2.045 ( -1.052 2.359 -0.237) 2.593 2.078 ( 1.327 -0.711 0.228) 1.522 2.318 ( -6.508 -4.553 -0.625) 7.968 2.685 ( 5.384 -8.718 2.896) 10.648 2.837 ( -2.800 13.390 -0.256) 13.682 7.292 ( -0.115 -0.134 0.255) 0.311 7.308 ( 0.769 -0.687 0.463) 1.131 7.326 ( 0.132 0.675 -0.209) 0.719 10.989 ( 0.163 -0.536 -0.018) 0.561 11.146 ( 2.208 -0.865 4.029) 4.675 11.254 ( -0.423 -0.544 -4.943) 4.991 13.048 ( 1.325 0.198 0.069) 1.341 13.281 ( 3.627 -4.181 3.382) 6.486 13.436 ( -2.048 3.546 -1.847) 4.492 13.842 ( -0.937 -0.323 -0.038) 0.992 14.033 ( 4.533 -0.415 1.820) 4.903 18.441 ( -0.080 0.059 -0.004) 0.099 20.960 ( 0.791 1.438 0.203) 1.654 21.277 ( 4.545 -7.118 5.681) 10.179 21.748 ( -11.106 7.669 -7.664) 15.521 ======================= Grid point 148 (40/47) ======================= q-point: (-0.20 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.00e-05 2.00e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( 5.444 -3.770 -0.000) 6.622 0.971 ( 3.399 -6.410 0.000) 7.256 1.063 ( -5.495 -0.436 0.000) 5.512 1.182 ( -0.240 3.127 -0.000) 3.137 1.502 ( 4.715 -7.946 0.000) 9.240 1.544 ( 9.035 -0.136 -0.000) 9.036 1.865 ( 3.151 -1.112 -0.000) 3.342 2.046 ( 1.921 -1.322 -0.000) 2.332 2.063 ( 0.860 0.084 -0.000) 0.864 2.304 ( -3.592 -6.677 0.000) 7.582 2.506 ( 5.346 -10.382 0.000) 11.677 3.087 ( -5.713 15.823 -0.000) 16.823 7.292 ( 0.476 -0.659 0.000) 0.813 7.294 ( -0.265 -0.322 0.000) 0.417 7.333 ( 0.484 0.987 -0.000) 1.099 10.973 ( 0.901 -0.972 0.000) 1.325 11.118 ( 1.666 -5.001 0.000) 5.271 11.204 ( 2.920 1.181 -0.000) 3.150 13.037 ( 1.313 0.708 -0.000) 1.492 13.198 ( 3.128 -4.666 0.000) 5.617 13.504 ( -1.580 4.336 -0.000) 4.615 13.841 ( -1.048 -1.771 0.000) 2.058 13.992 ( 5.196 1.622 -0.000) 5.443 18.444 ( -0.167 0.132 0.000) 0.213 20.975 ( -0.404 1.167 -0.000) 1.234 21.165 ( 2.918 -7.317 0.000) 7.878 21.949 ( -10.741 8.797 0.000) 13.884 ======================= Grid point 155 (41/47) ======================= q-point: ( 0.50 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.00e-05 2.00e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.845 ( 0.000 1.051 5.153) 5.259 0.912 ( 0.000 5.905 4.975) 7.722 0.922 ( -0.000 0.488 -4.455) 4.481 1.217 ( -0.000 -0.391 -0.232) 0.455 1.326 ( 0.000 7.969 -0.392) 7.979 1.877 ( 0.000 -4.020 10.423) 11.172 1.936 ( 0.000 -1.603 2.026) 2.584 2.058 ( 0.000 2.457 2.421) 3.450 2.073 ( 0.000 1.334 2.672) 2.987 2.167 ( -0.000 -0.646 -2.117) 2.213 2.305 ( 0.000 10.000 -0.307) 10.005 3.272 ( -0.000 -8.425 -5.084) 9.840 7.283 ( 0.000 0.306 0.043) 0.309 7.285 ( 0.000 0.523 0.198) 0.559 7.376 ( -0.000 -1.102 0.588) 1.249 10.978 ( 0.000 0.177 0.659) 0.682 11.024 ( 0.000 3.846 0.600) 3.893 11.348 ( 0.000 -2.581 3.861) 4.644 13.083 ( 0.000 -0.526 0.682) 0.861 13.138 ( 0.000 3.909 1.008) 4.037 13.598 ( -0.000 -3.951 -0.058) 3.952 13.790 ( 0.000 1.170 -0.280) 1.203 14.187 ( 0.000 -3.414 4.341) 5.522 18.443 ( -0.000 -0.082 -0.114) 0.141 20.957 ( 0.000 2.136 -0.529) 2.201 21.006 ( 0.000 6.647 -0.476) 6.664 21.929 ( -0.000 -7.414 -6.290) 9.723 ======================= Grid point 156 (42/47) ======================= q-point: ( 0.60 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.00e-05 2.00e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.884 ( 0.001 0.455 -2.177) 2.225 0.907 ( -2.456 -0.125 1.622) 2.946 1.019 ( 0.522 5.451 2.360) 5.963 1.188 ( 3.155 -0.200 -0.719) 3.242 1.460 ( -4.194 7.603 0.445) 8.694 1.915 ( 1.635 -4.946 6.091) 8.014 1.953 ( -1.141 0.380 1.189) 1.691 2.059 ( 1.046 -2.139 -1.341) 2.733 2.104 ( 0.339 0.168 1.218) 1.275 2.175 ( -5.215 0.575 -1.318) 5.410 2.445 ( 0.673 13.633 0.408) 13.656 3.096 ( 3.054 -10.423 -2.080) 11.059 7.288 ( -0.085 0.253 0.064) 0.275 7.297 ( -0.122 0.884 0.194) 0.913 7.362 ( 0.525 -1.456 0.227) 1.564 10.987 ( -0.450 -0.016 0.207) 0.495 11.085 ( -0.527 4.697 0.251) 4.733 11.334 ( 0.685 -4.162 1.252) 4.400 13.079 ( 0.803 -0.367 0.368) 0.956 13.219 ( -1.709 5.509 1.188) 5.889 13.528 ( 1.773 -5.522 -0.358) 5.811 13.806 ( -0.475 1.346 -0.140) 1.434 14.171 ( 2.014 -3.671 2.269) 4.762 18.441 ( 0.015 -0.062 -0.046) 0.079 20.959 ( 3.126 2.856 -0.040) 4.234 21.161 ( -7.341 9.526 1.728) 12.150 21.736 ( 2.606 -10.523 -5.143) 11.999 ======================= Grid point 157 (43/47) ======================= q-point: (-0.30 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.00e-05 2.00e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.871 ( 0.665 0.068 -0.000) 0.669 0.953 ( -4.500 -0.717 0.000) 4.556 1.093 ( 0.602 5.142 -0.000) 5.177 1.130 ( 3.589 -1.171 -0.000) 3.775 1.565 ( -1.117 3.384 -0.000) 3.563 1.848 ( 4.362 -6.393 0.000) 7.740 1.990 ( 2.208 -3.086 0.000) 3.795 1.996 ( -1.597 2.351 -0.000) 2.842 2.101 ( 1.016 -0.285 -0.000) 1.056 2.255 ( -9.211 -1.678 0.000) 9.363 2.619 ( 0.191 16.083 -0.000) 16.084 2.906 ( 4.799 -11.606 0.000) 12.559 7.292 ( -0.170 0.082 0.000) 0.189 7.312 ( -0.049 1.098 -0.000) 1.099 7.337 ( 0.832 -1.467 0.000) 1.687 10.992 ( -0.378 -0.289 0.000) 0.476 11.150 ( -0.423 4.672 -0.000) 4.691 11.271 ( 1.275 -4.894 0.000) 5.057 13.065 ( 1.326 -0.136 -0.000) 1.333 13.325 ( -2.601 5.927 -0.000) 6.473 13.421 ( 3.275 -6.378 0.000) 7.169 13.827 ( -0.830 0.867 -0.000) 1.201 14.112 ( 3.589 -2.564 -0.000) 4.411 18.440 ( -0.018 -0.004 0.000) 0.019 20.957 ( 2.452 2.456 -0.000) 3.471 21.425 ( -11.250 11.484 -0.000) 16.076 21.510 ( 5.067 -11.893 0.000) 12.927 ======================= Grid point 166 (44/47) ======================= q-point: (-0.40 -0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.00e-05 2.00e-05 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.864 ( 0.000 0.430 0.000) 0.430 0.908 ( -0.000 -0.412 0.000) 0.412 0.974 ( 0.000 4.667 0.000) 4.667 1.216 ( 0.000 0.211 0.000) 0.211 1.321 ( 0.000 8.334 0.000) 8.334 1.961 ( -0.000 -1.657 0.000) 1.657 2.027 ( -0.000 -4.161 0.000) 4.161 2.083 ( -0.000 -2.258 0.000) 2.258 2.113 ( 0.000 0.106 0.000) 0.106 2.124 ( 0.000 1.008 -0.000) 1.008 2.293 ( 0.000 12.150 -0.000) 12.150 3.204 ( -0.000 -7.131 0.000) 7.131 7.284 ( 0.000 0.267 0.000) 0.267 7.288 ( 0.000 0.638 0.000) 0.638 7.383 ( -0.000 -1.199 0.000) 1.199 10.986 ( -0.000 -0.021 0.000) 0.021 11.031 ( 0.000 3.646 0.000) 3.646 11.396 ( -0.000 -3.428 0.000) 3.428 13.091 ( -0.000 -0.316 0.000) 0.316 13.151 ( 0.000 4.436 0.000) 4.436 13.597 ( -0.000 -4.186 0.000) 4.186 13.787 ( 0.000 1.147 0.000) 1.147 14.242 ( -0.000 -3.549 0.000) 3.549 18.442 ( -0.000 -0.070 0.000) 0.070 20.952 ( 0.000 3.157 0.000) 3.157 21.000 ( 0.000 7.560 0.000) 7.560 21.849 ( -0.000 -8.770 0.000) 8.770 ======================= Grid point 262 (45/47) ======================= q-point: ( 0.60 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.00e-05 2.00e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.866 ( 0.000 0.544 2.478) 2.538 0.936 ( 0.000 0.684 -4.481) 4.533 1.055 ( 0.000 5.153 3.326) 6.133 1.187 ( 0.000 -2.504 0.508) 2.555 1.532 ( 0.000 7.374 0.246) 7.378 1.784 ( 0.000 -2.560 8.384) 8.766 1.933 ( 0.000 1.320 2.163) 2.534 2.058 ( -0.000 -2.266 -1.430) 2.680 2.092 ( 0.000 0.520 1.738) 1.814 2.196 ( 0.000 2.816 -4.200) 5.057 2.598 ( -0.000 13.508 2.419) 13.723 2.993 ( 0.000 -14.421 -2.497) 14.636 7.290 ( 0.000 0.220 -0.047) 0.225 7.305 ( 0.000 1.116 0.489) 1.219 7.343 ( 0.000 -1.463 0.321) 1.498 10.984 ( 0.000 0.317 0.154) 0.353 11.142 ( 0.000 5.591 0.468) 5.611 11.263 ( -0.000 -4.421 1.825) 4.783 13.070 ( 0.000 -0.465 1.155) 1.245 13.264 ( -0.000 6.350 2.187) 6.716 13.473 ( 0.000 -6.123 -0.939) 6.195 13.823 ( -0.000 1.196 -0.506) 1.299 14.108 ( 0.000 -2.268 3.966) 4.568 18.441 ( 0.000 -0.065 -0.077) 0.101 20.991 ( -0.000 0.096 1.624) 1.627 21.225 ( 0.000 11.233 1.943) 11.400 21.699 ( 0.000 -11.162 -9.255) 14.500 ======================= Grid point 263 (46/47) ======================= q-point: (-0.30 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.00e-05 2.00e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.893 ( -0.544 0.000 -0.544) 0.769 0.903 ( -1.338 -0.000 -1.338) 1.892 1.117 ( 2.924 -0.000 2.924) 4.135 1.164 ( -0.562 0.000 -0.562) 0.795 1.583 ( 0.126 0.000 0.126) 0.178 1.824 ( 3.233 -0.000 3.233) 4.572 1.981 ( 0.106 0.000 0.106) 0.150 2.008 ( -1.431 -0.000 -1.431) 2.023 2.106 ( 0.787 0.000 0.787) 1.113 2.184 ( -3.016 0.000 -3.016) 4.265 2.775 ( 2.191 0.000 2.191) 3.099 2.808 ( -0.556 -0.000 -0.556) 0.787 7.291 ( 0.002 0.000 0.002) 0.002 7.323 ( 0.421 -0.000 0.421) 0.595 7.328 ( 0.011 0.000 0.011) 0.015 10.987 ( -0.132 0.000 -0.132) 0.187 11.194 ( 1.816 -0.000 1.816) 2.568 11.232 ( -1.329 0.000 -1.329) 1.879 13.074 ( 0.658 0.000 0.658) 0.930 13.351 ( 2.131 0.000 2.131) 3.014 13.395 ( -1.413 0.000 -1.413) 1.998 13.827 ( -0.308 0.000 -0.308) 0.436 14.118 ( 2.091 0.000 2.091) 2.957 18.440 ( -0.020 0.000 -0.020) 0.028 21.001 ( 1.936 0.000 1.936) 2.738 21.369 ( 3.230 0.000 3.230) 4.568 21.510 ( -7.641 -0.000 -7.641) 10.806 ======================= Grid point 274 (47/47) ======================= q-point: (-0.30 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.00e-05 2.00e-05 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.878 ( 0.000 0.686 0.000) 0.686 0.895 ( -0.000 -0.675 0.000) 0.675 1.101 ( 0.000 5.217 0.000) 5.217 1.195 ( -0.000 -2.376 0.000) 2.376 1.532 ( 0.000 7.290 0.000) 7.290 1.906 ( -0.000 -4.910 0.000) 4.910 1.959 ( 0.000 1.412 0.000) 1.412 2.016 ( -0.000 -3.006 0.000) 3.006 2.116 ( 0.000 0.065 0.000) 0.065 2.143 ( 0.000 0.515 0.000) 0.515 2.626 ( 0.000 14.928 0.000) 14.928 2.963 ( -0.000 -12.710 0.000) 12.710 7.290 ( 0.000 0.162 0.000) 0.162 7.311 ( 0.000 1.293 0.000) 1.293 7.347 ( -0.000 -1.635 0.000) 1.635 10.985 ( -0.000 -0.013 0.000) 0.013 11.147 ( 0.000 5.703 0.000) 5.703 11.285 ( -0.000 -5.562 0.000) 5.562 13.084 ( -0.000 -0.191 0.000) 0.191 13.292 ( 0.000 6.978 0.000) 6.978 13.462 ( -0.000 -6.833 0.000) 6.833 13.817 ( 0.000 1.002 0.000) 1.002 14.159 ( -0.000 -2.448 0.000) 2.448 18.440 ( -0.000 -0.039 0.000) 0.039 21.021 ( 0.000 1.901 0.000) 1.901 21.249 ( 0.000 12.767 0.000) 12.767 21.573 ( -0.000 -13.509 0.000) 13.509 =================== 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 47.961 47.961 47.961 0.000 0.000 0.000 3/27000 20.0 7.877 7.877 7.877 -0.000 0.000 0.000 3/27000 30.0 3.857 3.857 3.857 -0.000 0.000 0.000 3/27000 40.0 2.942 2.942 2.942 -0.000 0.000 0.000 3/27000 50.0 2.807 2.807 2.807 -0.000 -0.000 0.000 3/27000 60.0 2.541 2.541 2.541 -0.000 -0.000 0.000 3/27000 70.0 2.097 2.097 2.097 -0.000 -0.000 0.000 3/27000 80.0 1.724 1.724 1.724 -0.000 -0.000 0.000 3/27000 90.0 1.467 1.467 1.467 -0.000 -0.000 0.000 3/27000 100.0 1.301 1.301 1.301 -0.000 0.000 0.000 3/27000 110.0 1.192 1.192 1.192 -0.000 0.000 0.000 3/27000 120.0 1.119 1.119 1.119 -0.000 0.000 0.000 3/27000 130.0 1.066 1.066 1.066 -0.000 0.000 0.000 3/27000 140.0 1.027 1.027 1.027 -0.000 0.000 0.000 3/27000 150.0 0.995 0.995 0.995 -0.000 0.000 0.000 3/27000 160.0 0.968 0.968 0.968 -0.000 0.000 0.000 3/27000 170.0 0.945 0.945 0.945 -0.000 0.000 0.000 3/27000 180.0 0.923 0.923 0.923 -0.000 0.000 0.000 3/27000 190.0 0.903 0.903 0.903 -0.000 0.000 0.000 3/27000 200.0 0.884 0.884 0.884 -0.000 0.000 0.000 3/27000 210.0 0.865 0.865 0.865 -0.000 0.000 0.000 3/27000 220.0 0.847 0.847 0.847 -0.000 0.000 0.000 3/27000 230.0 0.830 0.830 0.830 -0.000 0.000 0.000 3/27000 240.0 0.813 0.813 0.813 -0.000 0.000 0.000 3/27000 250.0 0.796 0.796 0.796 -0.000 0.000 0.000 3/27000 260.0 0.780 0.780 0.780 -0.000 0.000 0.000 3/27000 270.0 0.765 0.765 0.765 -0.000 0.000 0.000 3/27000 280.0 0.750 0.750 0.750 -0.000 0.000 0.000 3/27000 290.0 0.735 0.735 0.735 -0.000 0.000 0.000 3/27000 300.0 0.720 0.720 0.720 -0.000 0.000 0.000 3/27000 310.0 0.706 0.706 0.706 -0.000 0.000 0.000 3/27000 320.0 0.693 0.693 0.693 -0.000 0.000 0.000 3/27000 330.0 0.679 0.679 0.679 -0.000 0.000 0.000 3/27000 340.0 0.666 0.666 0.666 -0.000 0.000 0.000 3/27000 350.0 0.654 0.654 0.654 -0.000 0.000 0.000 3/27000 360.0 0.642 0.642 0.642 -0.000 0.000 0.000 3/27000 370.0 0.630 0.630 0.630 -0.000 0.000 0.000 3/27000 380.0 0.618 0.618 0.618 -0.000 0.000 0.000 3/27000 390.0 0.607 0.607 0.607 -0.000 0.000 0.000 3/27000 400.0 0.597 0.597 0.597 -0.000 0.000 0.000 3/27000 410.0 0.586 0.586 0.586 -0.000 0.000 0.000 3/27000 420.0 0.576 0.576 0.576 -0.000 0.000 0.000 3/27000 430.0 0.566 0.566 0.566 -0.000 0.000 0.000 3/27000 440.0 0.556 0.556 0.556 -0.000 0.000 0.000 3/27000 450.0 0.547 0.547 0.547 -0.000 0.000 0.000 3/27000 460.0 0.538 0.538 0.538 -0.000 0.000 0.000 3/27000 470.0 0.529 0.529 0.529 -0.000 0.000 0.000 3/27000 480.0 0.521 0.521 0.521 -0.000 0.000 0.000 3/27000 490.0 0.512 0.512 0.512 -0.000 0.000 0.000 3/27000 500.0 0.504 0.504 0.504 -0.000 0.000 0.000 3/27000 510.0 0.497 0.497 0.497 -0.000 0.000 0.000 3/27000 520.0 0.489 0.489 0.489 -0.000 0.000 0.000 3/27000 530.0 0.482 0.482 0.482 -0.000 0.000 0.000 3/27000 540.0 0.474 0.474 0.474 -0.000 0.000 0.000 3/27000 550.0 0.467 0.467 0.467 -0.000 0.000 0.000 3/27000 560.0 0.460 0.460 0.460 -0.000 0.000 0.000 3/27000 570.0 0.454 0.454 0.454 -0.000 0.000 0.000 3/27000 580.0 0.447 0.447 0.447 -0.000 0.000 0.000 3/27000 590.0 0.441 0.441 0.441 -0.000 0.000 0.000 3/27000 600.0 0.435 0.435 0.435 -0.000 0.000 0.000 3/27000 610.0 0.429 0.429 0.429 -0.000 0.000 0.000 3/27000 620.0 0.423 0.423 0.423 -0.000 0.000 0.000 3/27000 630.0 0.417 0.417 0.417 -0.000 0.000 0.000 3/27000 640.0 0.412 0.412 0.412 -0.000 0.000 0.000 3/27000 650.0 0.406 0.406 0.406 -0.000 0.000 0.000 3/27000 660.0 0.401 0.401 0.401 -0.000 0.000 0.000 3/27000 670.0 0.396 0.396 0.396 -0.000 0.000 0.000 3/27000 680.0 0.391 0.391 0.391 -0.000 0.000 0.000 3/27000 690.0 0.386 0.386 0.386 -0.000 0.000 0.000 3/27000 700.0 0.381 0.381 0.381 -0.000 0.000 0.000 3/27000 710.0 0.377 0.377 0.377 -0.000 0.000 0.000 3/27000 720.0 0.372 0.372 0.372 -0.000 0.000 0.000 3/27000 730.0 0.368 0.368 0.368 -0.000 0.000 0.000 3/27000 740.0 0.363 0.363 0.363 -0.000 0.000 0.000 3/27000 750.0 0.359 0.359 0.359 -0.000 0.000 0.000 3/27000 760.0 0.355 0.355 0.355 -0.000 0.000 0.000 3/27000 770.0 0.351 0.351 0.351 -0.000 0.000 0.000 3/27000 780.0 0.347 0.347 0.347 -0.000 0.000 0.000 3/27000 790.0 0.343 0.343 0.343 -0.000 0.000 0.000 3/27000 800.0 0.339 0.339 0.339 -0.000 0.000 0.000 3/27000 810.0 0.335 0.335 0.335 -0.000 0.000 0.000 3/27000 820.0 0.332 0.332 0.332 -0.000 0.000 0.000 3/27000 830.0 0.328 0.328 0.328 -0.000 0.000 0.000 3/27000 840.0 0.325 0.325 0.325 -0.000 0.000 0.000 3/27000 850.0 0.321 0.321 0.321 -0.000 0.000 0.000 3/27000 860.0 0.318 0.318 0.318 -0.000 0.000 0.000 3/27000 870.0 0.314 0.314 0.314 -0.000 0.000 0.000 3/27000 880.0 0.311 0.311 0.311 -0.000 0.000 0.000 3/27000 890.0 0.308 0.308 0.308 -0.000 0.000 0.000 3/27000 900.0 0.305 0.305 0.305 -0.000 0.000 0.000 3/27000 910.0 0.302 0.302 0.302 -0.000 0.000 0.000 3/27000 920.0 0.299 0.299 0.299 -0.000 0.000 0.000 3/27000 930.0 0.296 0.296 0.296 -0.000 0.000 0.000 3/27000 940.0 0.293 0.293 0.293 -0.000 0.000 0.000 3/27000 950.0 0.290 0.290 0.290 -0.000 0.000 0.000 3/27000 960.0 0.288 0.288 0.288 -0.000 0.000 0.000 3/27000 970.0 0.285 0.285 0.285 -0.000 0.000 0.000 3/27000 980.0 0.282 0.282 0.282 -0.000 0.000 0.000 3/27000 990.0 0.280 0.280 0.280 -0.000 0.000 0.000 3/27000 1000.0 0.277 0.277 0.277 -0.000 0.000 0.000 3/27000 Thermal conductivity related properties were written into "kappa-m101010.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 20:38:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|