----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 04:51:48]------------------------- 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 4.180266475000000 4.180266475000000 b 4.180266475000000 0.000000000000000 4.180266475000000 c 4.180266475000000 4.180266475000000 0.000000000000000 Atomic positions (fractional): *1 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 *2 Tl 0.75000000000000 0.75000000000000 0.75000000000000 204.383 3 Tl 0.25000000000000 0.25000000000000 0.25000000000000 204.383 *4 In 0.00000000000000 0.00000000000000 0.00000000000000 114.818 *5 F 0.25044473908099 0.74955526091901 0.74955526091901 18.998 6 F 0.25044473908099 0.25044473908099 0.74955526091901 18.998 7 F 0.74955526091901 0.74955526091901 0.25044473908099 18.998 8 F 0.25044473908099 0.74955526091901 0.25044473908099 18.998 9 F 0.74955526091901 0.25044473908099 0.74955526091901 18.998 10 F 0.74955526091901 0.25044473908099 0.25044473908099 18.998 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.360532950000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.360532950000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.360532950000000 Atomic positions (fractional): *1 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 1 3 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 1 4 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 > 1 *5 Tl 0.25000000000000 0.25000000000000 0.75000000000000 204.383 > 2 6 Tl 0.25000000000000 0.75000000000000 0.75000000000000 204.383 > 3 7 Tl 0.25000000000000 0.75000000000000 0.25000000000000 204.383 > 2 8 Tl 0.25000000000000 0.25000000000000 0.25000000000000 204.383 > 3 9 Tl 0.75000000000000 0.25000000000000 0.25000000000000 204.383 > 2 10 Tl 0.75000000000000 0.75000000000000 0.25000000000000 204.383 > 3 11 Tl 0.75000000000000 0.75000000000000 0.75000000000000 204.383 > 2 12 Tl 0.75000000000000 0.25000000000000 0.75000000000000 204.383 > 3 *13 In 0.00000000000000 0.00000000000000 0.00000000000000 114.818 > 4 14 In 0.00000000000000 0.50000000000000 0.50000000000000 114.818 > 4 15 In 0.50000000000000 0.00000000000000 0.50000000000000 114.818 > 4 16 In 0.50000000000000 0.50000000000000 0.00000000000000 114.818 > 4 *17 F 0.74955526091901 0.00000000000000 0.00000000000000 18.998 > 5 18 F 0.50000000000000 0.00000000000000 0.75044473908099 18.998 > 6 19 F 0.00000000000000 0.00000000000000 0.74955526091901 18.998 > 7 20 F 0.50000000000000 0.75044473908099 0.00000000000000 18.998 > 8 21 F 0.50000000000000 0.24955526091901 0.00000000000000 18.998 > 9 22 F 0.25044473908099 0.00000000000000 0.00000000000000 18.998 > 10 23 F 0.74955526091901 0.50000000000000 0.50000000000000 18.998 > 5 24 F 0.50000000000000 0.50000000000000 0.25044473908099 18.998 > 6 25 F 0.00000000000000 0.50000000000000 0.24955526091901 18.998 > 7 26 F 0.50000000000000 0.25044473908099 0.50000000000000 18.998 > 8 27 F 0.50000000000000 0.74955526091901 0.50000000000000 18.998 > 9 28 F 0.25044473908099 0.50000000000000 0.50000000000000 18.998 > 10 29 F 0.24955526091901 0.00000000000000 0.50000000000000 18.998 > 5 30 F 0.00000000000000 0.00000000000000 0.25044473908099 18.998 > 6 31 F 0.50000000000000 0.00000000000000 0.24955526091901 18.998 > 7 32 F 0.00000000000000 0.75044473908099 0.50000000000000 18.998 > 8 33 F 0.00000000000000 0.24955526091901 0.50000000000000 18.998 > 9 34 F 0.75044473908099 0.00000000000000 0.50000000000000 18.998 > 10 35 F 0.24955526091901 0.50000000000000 0.00000000000000 18.998 > 5 36 F 0.00000000000000 0.50000000000000 0.75044473908099 18.998 > 6 37 F 0.50000000000000 0.50000000000000 0.74955526091901 18.998 > 7 38 F 0.00000000000000 0.25044473908099 0.00000000000000 18.998 > 8 39 F 0.00000000000000 0.74955526091901 0.00000000000000 18.998 > 9 40 F 0.75044473908099 0.50000000000000 0.00000000000000 18.998 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.360532950000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.360532950000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.360532950000000 Atomic positions (fractional): *1 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 1 3 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 1 4 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 > 1 *5 Tl 0.25000000000000 0.25000000000000 0.75000000000000 204.383 > 2 6 Tl 0.25000000000000 0.75000000000000 0.75000000000000 204.383 > 3 7 Tl 0.25000000000000 0.75000000000000 0.25000000000000 204.383 > 2 8 Tl 0.25000000000000 0.25000000000000 0.25000000000000 204.383 > 3 9 Tl 0.75000000000000 0.25000000000000 0.25000000000000 204.383 > 2 10 Tl 0.75000000000000 0.75000000000000 0.25000000000000 204.383 > 3 11 Tl 0.75000000000000 0.75000000000000 0.75000000000000 204.383 > 2 12 Tl 0.75000000000000 0.25000000000000 0.75000000000000 204.383 > 3 *13 In 0.00000000000000 0.00000000000000 0.00000000000000 114.818 > 4 14 In 0.00000000000000 0.50000000000000 0.50000000000000 114.818 > 4 15 In 0.50000000000000 0.00000000000000 0.50000000000000 114.818 > 4 16 In 0.50000000000000 0.50000000000000 0.00000000000000 114.818 > 4 *17 F 0.74955526091901 0.00000000000000 0.00000000000000 18.998 > 5 18 F 0.50000000000000 0.00000000000000 0.75044473908099 18.998 > 6 19 F 0.00000000000000 0.00000000000000 0.74955526091901 18.998 > 7 20 F 0.50000000000000 0.75044473908099 0.00000000000000 18.998 > 8 21 F 0.50000000000000 0.24955526091901 0.00000000000000 18.998 > 9 22 F 0.25044473908099 0.00000000000000 0.00000000000000 18.998 > 10 23 F 0.74955526091901 0.50000000000000 0.50000000000000 18.998 > 5 24 F 0.50000000000000 0.50000000000000 0.25044473908099 18.998 > 6 25 F 0.00000000000000 0.50000000000000 0.24955526091901 18.998 > 7 26 F 0.50000000000000 0.25044473908099 0.50000000000000 18.998 > 8 27 F 0.50000000000000 0.74955526091901 0.50000000000000 18.998 > 9 28 F 0.25044473908099 0.50000000000000 0.50000000000000 18.998 > 10 29 F 0.24955526091901 0.00000000000000 0.50000000000000 18.998 > 5 30 F 0.00000000000000 0.00000000000000 0.25044473908099 18.998 > 6 31 F 0.50000000000000 0.00000000000000 0.24955526091901 18.998 > 7 32 F 0.00000000000000 0.75044473908099 0.50000000000000 18.998 > 8 33 F 0.00000000000000 0.24955526091901 0.50000000000000 18.998 > 9 34 F 0.75044473908099 0.00000000000000 0.50000000000000 18.998 > 10 35 F 0.24955526091901 0.50000000000000 0.00000000000000 18.998 > 5 36 F 0.00000000000000 0.50000000000000 0.75044473908099 18.998 > 6 37 F 0.50000000000000 0.50000000000000 0.74955526091901 18.998 > 7 38 F 0.00000000000000 0.25044473908099 0.00000000000000 18.998 > 8 39 F 0.00000000000000 0.74955526091901 0.00000000000000 18.998 > 9 40 F 0.75044473908099 0.50000000000000 0.00000000000000 18.998 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2707556 0.0000000 0.0000000 0.0000000 3.2707556 0.0000000 0.0000000 0.0000000 3.2707556 -------------------------- Born effective charges -------------------------- 1 Li 1.2797947 0.0000000 0.0000000 0.0000000 1.2797947 0.0000000 0.0000000 0.0000000 1.2797947 2 Tl 1.8443561 0.0000000 0.0000000 0.0000000 1.8443561 0.0000000 0.0000000 0.0000000 1.8443561 3 Tl 1.8443561 0.0000000 0.0000000 0.0000000 1.8443561 0.0000000 0.0000000 0.0000000 1.8443561 4 In 3.1254598 0.0000000 0.0000000 0.0000000 3.1254598 0.0000000 0.0000000 0.0000000 3.1254598 5 F -1.2906540 0.0000000 0.0000000 0.0000000 -1.3781647 0.0000000 0.0000000 0.0000000 -1.3781647 6 F -1.3781647 0.0000000 0.0000000 0.0000000 -1.3781647 0.0000000 0.0000000 0.0000000 -1.2906540 7 F -1.3781647 0.0000000 0.0000000 0.0000000 -1.3781647 0.0000000 0.0000000 0.0000000 -1.2906540 8 F -1.3781647 0.0000000 0.0000000 0.0000000 -1.2906540 0.0000000 0.0000000 0.0000000 -1.3781647 9 F -1.3781647 0.0000000 0.0000000 0.0000000 -1.2906540 0.0000000 0.0000000 0.0000000 -1.3781647 10 F -1.2906540 0.0000000 0.0000000 0.0000000 -1.3781647 0.0000000 0.0000000 0.0000000 -1.3781647 ---------------------------------------------------------------------------- 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: 120/120 Permutation basis: 2352/2352 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 70 Number of blocks in projector: 70 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: 56 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 14 Use standard eigh solver. Tree of FC basis block matrices: - (70, 65), data: False |-- (14, 14), data: True |-- (56, 51), data: True ----- Solver_atoms: 1 -- 40 / 40 Time (Solver_compr_matrix_reshape): 0.000 Solver_block: 80 / 80 - Time: 0.010 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.010 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 120/120 Permutation basis: 2352/2352 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 70 Number of blocks in projector: 70 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: 56 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 14 Use standard eigh solver. Tree of FC basis block matrices: - (70, 65), data: False |-- (14, 14), data: True |-- (56, 51), 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 2026-01-09 04:51:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:51:50]------------------------- 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 4.180266475000000 4.180266475000000 b 4.180266475000000 0.000000000000000 4.180266475000000 c 4.180266475000000 4.180266475000000 0.000000000000000 Atomic positions (fractional): 1 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 2 Tl 0.75000000000000 0.75000000000000 0.75000000000000 204.383 3 Tl 0.25000000000000 0.25000000000000 0.25000000000000 204.383 4 In 0.00000000000000 0.00000000000000 0.00000000000000 114.818 5 F 0.25044473908099 0.74955526091901 0.74955526091901 18.998 6 F 0.25044473908099 0.25044473908099 0.74955526091901 18.998 7 F 0.74955526091901 0.74955526091901 0.25044473908099 18.998 8 F 0.25044473908099 0.74955526091901 0.25044473908099 18.998 9 F 0.74955526091901 0.25044473908099 0.74955526091901 18.998 10 F 0.74955526091901 0.25044473908099 0.25044473908099 18.998 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.360532950000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.360532950000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.360532950000000 Atomic positions (fractional): 1 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 1 3 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 1 4 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 > 1 5 Tl 0.25000000000000 0.25000000000000 0.75000000000000 204.383 > 5 6 Tl 0.25000000000000 0.75000000000000 0.75000000000000 204.383 > 6 7 Tl 0.25000000000000 0.75000000000000 0.25000000000000 204.383 > 5 8 Tl 0.25000000000000 0.25000000000000 0.25000000000000 204.383 > 6 9 Tl 0.75000000000000 0.25000000000000 0.25000000000000 204.383 > 5 10 Tl 0.75000000000000 0.75000000000000 0.25000000000000 204.383 > 6 11 Tl 0.75000000000000 0.75000000000000 0.75000000000000 204.383 > 5 12 Tl 0.75000000000000 0.25000000000000 0.75000000000000 204.383 > 6 13 In 0.00000000000000 0.00000000000000 0.00000000000000 114.818 > 13 14 In 0.00000000000000 0.50000000000000 0.50000000000000 114.818 > 13 15 In 0.50000000000000 0.00000000000000 0.50000000000000 114.818 > 13 16 In 0.50000000000000 0.50000000000000 0.00000000000000 114.818 > 13 17 F 0.74955526091901 0.00000000000000 0.00000000000000 18.998 > 17 18 F 0.50000000000000 0.00000000000000 0.75044473908099 18.998 > 18 19 F 0.00000000000000 0.00000000000000 0.74955526091901 18.998 > 19 20 F 0.50000000000000 0.75044473908099 0.00000000000000 18.998 > 20 21 F 0.50000000000000 0.24955526091901 0.00000000000000 18.998 > 21 22 F 0.25044473908099 0.00000000000000 0.00000000000000 18.998 > 22 23 F 0.74955526091901 0.50000000000000 0.50000000000000 18.998 > 17 24 F 0.50000000000000 0.50000000000000 0.25044473908099 18.998 > 18 25 F 0.00000000000000 0.50000000000000 0.24955526091901 18.998 > 19 26 F 0.50000000000000 0.25044473908099 0.50000000000000 18.998 > 20 27 F 0.50000000000000 0.74955526091901 0.50000000000000 18.998 > 21 28 F 0.25044473908099 0.50000000000000 0.50000000000000 18.998 > 22 29 F 0.24955526091901 0.00000000000000 0.50000000000000 18.998 > 17 30 F 0.00000000000000 0.00000000000000 0.25044473908099 18.998 > 18 31 F 0.50000000000000 0.00000000000000 0.24955526091901 18.998 > 19 32 F 0.00000000000000 0.75044473908099 0.50000000000000 18.998 > 20 33 F 0.00000000000000 0.24955526091901 0.50000000000000 18.998 > 21 34 F 0.75044473908099 0.00000000000000 0.50000000000000 18.998 > 22 35 F 0.24955526091901 0.50000000000000 0.00000000000000 18.998 > 17 36 F 0.00000000000000 0.50000000000000 0.75044473908099 18.998 > 18 37 F 0.50000000000000 0.50000000000000 0.74955526091901 18.998 > 19 38 F 0.00000000000000 0.25044473908099 0.00000000000000 18.998 > 20 39 F 0.00000000000000 0.74955526091901 0.00000000000000 18.998 > 21 40 F 0.75044473908099 0.50000000000000 0.00000000000000 18.998 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2707556 0.0000000 0.0000000 0.0000000 3.2707556 0.0000000 0.0000000 0.0000000 3.2707556 -------------------------- Born effective charges -------------------------- 1 Li 1.2797947 0.0000000 0.0000000 0.0000000 1.2797947 0.0000000 0.0000000 0.0000000 1.2797947 2 Tl 1.8443561 0.0000000 0.0000000 0.0000000 1.8443561 0.0000000 0.0000000 0.0000000 1.8443561 3 Tl 1.8443561 0.0000000 0.0000000 0.0000000 1.8443561 0.0000000 0.0000000 0.0000000 1.8443561 4 In 3.1254598 0.0000000 0.0000000 0.0000000 3.1254598 0.0000000 0.0000000 0.0000000 3.1254598 5 F -1.2906540 0.0000000 0.0000000 0.0000000 -1.3781647 0.0000000 0.0000000 0.0000000 -1.3781647 6 F -1.3781647 0.0000000 0.0000000 0.0000000 -1.3781647 0.0000000 0.0000000 0.0000000 -1.2906540 7 F -1.3781647 0.0000000 0.0000000 0.0000000 -1.3781647 0.0000000 0.0000000 0.0000000 -1.2906540 8 F -1.3781647 0.0000000 0.0000000 0.0000000 -1.2906540 0.0000000 0.0000000 0.0000000 -1.3781647 9 F -1.3781647 0.0000000 0.0000000 0.0000000 -1.2906540 0.0000000 0.0000000 0.0000000 -1.3781647 10 F -1.2906540 0.0000000 0.0000000 0.0000000 -1.3781647 0.0000000 0.0000000 0.0000000 -1.3781647 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000019 (xxx) 0.00000019 (xxx) 0.00000019 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:51:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:51:52]------------------------- 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 4.180266475000000 4.180266475000000 b 4.180266475000000 0.000000000000000 4.180266475000000 c 4.180266475000000 4.180266475000000 0.000000000000000 Atomic positions (fractional): 1 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 2 Tl 0.75000000000000 0.75000000000000 0.75000000000000 204.383 3 Tl 0.25000000000000 0.25000000000000 0.25000000000000 204.383 4 In 0.00000000000000 0.00000000000000 0.00000000000000 114.818 5 F 0.25044473908099 0.74955526091901 0.74955526091901 18.998 6 F 0.25044473908099 0.25044473908099 0.74955526091901 18.998 7 F 0.74955526091901 0.74955526091901 0.25044473908099 18.998 8 F 0.25044473908099 0.74955526091901 0.25044473908099 18.998 9 F 0.74955526091901 0.25044473908099 0.74955526091901 18.998 10 F 0.74955526091901 0.25044473908099 0.25044473908099 18.998 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.360532950000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.360532950000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.360532950000000 Atomic positions (fractional): 1 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 1 3 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 1 4 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 > 1 5 Tl 0.25000000000000 0.25000000000000 0.75000000000000 204.383 > 5 6 Tl 0.25000000000000 0.75000000000000 0.75000000000000 204.383 > 6 7 Tl 0.25000000000000 0.75000000000000 0.25000000000000 204.383 > 5 8 Tl 0.25000000000000 0.25000000000000 0.25000000000000 204.383 > 6 9 Tl 0.75000000000000 0.25000000000000 0.25000000000000 204.383 > 5 10 Tl 0.75000000000000 0.75000000000000 0.25000000000000 204.383 > 6 11 Tl 0.75000000000000 0.75000000000000 0.75000000000000 204.383 > 5 12 Tl 0.75000000000000 0.25000000000000 0.75000000000000 204.383 > 6 13 In 0.00000000000000 0.00000000000000 0.00000000000000 114.818 > 13 14 In 0.00000000000000 0.50000000000000 0.50000000000000 114.818 > 13 15 In 0.50000000000000 0.00000000000000 0.50000000000000 114.818 > 13 16 In 0.50000000000000 0.50000000000000 0.00000000000000 114.818 > 13 17 F 0.74955526091901 0.00000000000000 0.00000000000000 18.998 > 17 18 F 0.50000000000000 0.00000000000000 0.75044473908099 18.998 > 18 19 F 0.00000000000000 0.00000000000000 0.74955526091901 18.998 > 19 20 F 0.50000000000000 0.75044473908099 0.00000000000000 18.998 > 20 21 F 0.50000000000000 0.24955526091901 0.00000000000000 18.998 > 21 22 F 0.25044473908099 0.00000000000000 0.00000000000000 18.998 > 22 23 F 0.74955526091901 0.50000000000000 0.50000000000000 18.998 > 17 24 F 0.50000000000000 0.50000000000000 0.25044473908099 18.998 > 18 25 F 0.00000000000000 0.50000000000000 0.24955526091901 18.998 > 19 26 F 0.50000000000000 0.25044473908099 0.50000000000000 18.998 > 20 27 F 0.50000000000000 0.74955526091901 0.50000000000000 18.998 > 21 28 F 0.25044473908099 0.50000000000000 0.50000000000000 18.998 > 22 29 F 0.24955526091901 0.00000000000000 0.50000000000000 18.998 > 17 30 F 0.00000000000000 0.00000000000000 0.25044473908099 18.998 > 18 31 F 0.50000000000000 0.00000000000000 0.24955526091901 18.998 > 19 32 F 0.00000000000000 0.75044473908099 0.50000000000000 18.998 > 20 33 F 0.00000000000000 0.24955526091901 0.50000000000000 18.998 > 21 34 F 0.75044473908099 0.00000000000000 0.50000000000000 18.998 > 22 35 F 0.24955526091901 0.50000000000000 0.00000000000000 18.998 > 17 36 F 0.00000000000000 0.50000000000000 0.75044473908099 18.998 > 18 37 F 0.50000000000000 0.50000000000000 0.74955526091901 18.998 > 19 38 F 0.00000000000000 0.25044473908099 0.00000000000000 18.998 > 20 39 F 0.00000000000000 0.74955526091901 0.00000000000000 18.998 > 21 40 F 0.75044473908099 0.50000000000000 0.00000000000000 18.998 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.2707556 0.0000000 0.0000000 0.0000000 3.2707556 0.0000000 0.0000000 0.0000000 3.2707556 -------------------------- Born effective charges -------------------------- 1 Li 1.2797947 0.0000000 0.0000000 0.0000000 1.2797947 0.0000000 0.0000000 0.0000000 1.2797947 2 Tl 1.8443561 0.0000000 0.0000000 0.0000000 1.8443561 0.0000000 0.0000000 0.0000000 1.8443561 3 Tl 1.8443561 0.0000000 0.0000000 0.0000000 1.8443561 0.0000000 0.0000000 0.0000000 1.8443561 4 In 3.1254598 0.0000000 0.0000000 0.0000000 3.1254598 0.0000000 0.0000000 0.0000000 3.1254598 5 F -1.2906540 0.0000000 0.0000000 0.0000000 -1.3781647 0.0000000 0.0000000 0.0000000 -1.3781647 6 F -1.3781647 0.0000000 0.0000000 0.0000000 -1.3781647 0.0000000 0.0000000 0.0000000 -1.2906540 7 F -1.3781647 0.0000000 0.0000000 0.0000000 -1.3781647 0.0000000 0.0000000 0.0000000 -1.2906540 8 F -1.3781647 0.0000000 0.0000000 0.0000000 -1.2906540 0.0000000 0.0000000 0.0000000 -1.3781647 9 F -1.3781647 0.0000000 0.0000000 0.0000000 -1.2906540 0.0000000 0.0000000 0.0000000 -1.3781647 10 F -1.2906540 0.0000000 0.0000000 0.0000000 -1.3781647 0.0000000 0.0000000 0.0000000 -1.3781647 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000019 (xxx) 0.00000019 (xxx) 0.00000019 (xxx) 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: 0.79, Number of G-points: 307, Lambda: 0.15 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: 1.46e-03 2.00e-05 2.00e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 47 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.454 ( 0.000 0.000 0.000) 0.000 1.454 ( 0.000 0.000 0.000) 0.000 1.454 ( 0.000 0.000 0.000) 0.000 1.792 ( 0.000 0.000 0.000) 0.000 1.792 ( 0.000 0.000 0.000) 0.000 1.792 ( 0.000 0.000 0.000) 0.000 2.053 ( 0.000 0.000 0.000) 0.000 2.053 ( 0.000 0.000 0.000) 0.000 2.053 ( 0.000 0.000 0.000) 0.000 4.184 ( 0.000 0.000 0.000) 0.000 4.184 ( 0.000 0.000 0.000) 0.000 4.184 ( 0.000 0.000 0.000) 0.000 4.914 ( 0.000 0.000 0.000) 0.000 4.914 ( 0.000 0.000 0.000) 0.000 4.914 ( 0.000 0.000 0.000) 0.000 5.274 ( 0.000 0.000 0.000) 0.000 5.274 ( 0.000 0.000 0.000) 0.000 5.274 ( 0.000 0.000 0.000) 0.000 7.966 ( 0.000 0.000 0.000) 0.000 7.966 ( 0.000 0.000 0.000) 0.000 7.966 ( 0.000 0.000 0.000) 0.000 10.019 ( 0.000 0.000 0.000) 0.000 10.019 ( 0.000 0.000 0.000) 0.000 12.887 ( 0.000 0.000 0.000) 0.000 12.887 ( 0.000 0.000 0.000) 0.000 12.887 ( 0.000 0.000 0.000) 0.000 14.402 ( 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: 1.46e-03 2.00e-05 2.00e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.224 ( -6.873 6.873 6.873) 11.904 0.224 ( -6.873 6.873 6.873) 11.904 0.707 ( -18.262 18.262 18.262) 31.631 1.436 ( 0.863 -0.863 -0.863) 1.495 1.447 ( 0.377 -0.377 -0.377) 0.654 1.447 ( 0.377 -0.377 -0.377) 0.654 1.815 ( -1.978 1.978 1.978) 3.426 1.815 ( -1.978 1.978 1.978) 3.426 2.148 ( -5.089 5.089 5.089) 8.815 2.193 ( -6.703 6.703 6.703) 11.610 2.193 ( -6.703 6.703 6.703) 11.610 2.804 ( -1.109 1.109 1.109) 1.920 4.164 ( 1.134 -1.134 -1.134) 1.965 4.230 ( -2.302 2.302 2.302) 3.987 4.230 ( -2.302 2.302 2.302) 3.987 4.907 ( 0.247 -0.247 -0.247) 0.429 4.907 ( 0.247 -0.247 -0.247) 0.429 5.295 ( -1.100 1.100 1.100) 1.906 5.295 ( -1.100 1.100 1.100) 1.906 5.360 ( -4.411 4.411 4.411) 7.640 6.558 ( -2.188 2.188 2.188) 3.791 7.936 ( 1.610 -1.610 -1.610) 2.788 7.936 ( 1.610 -1.610 -1.610) 2.788 10.093 ( -3.965 3.965 3.965) 6.868 10.093 ( -3.965 3.965 3.965) 6.868 10.183 ( 1.524 -1.524 -1.524) 2.640 12.850 ( 2.056 -2.056 -2.056) 3.562 12.850 ( 2.056 -2.056 -2.056) 3.562 13.731 ( -0.343 0.343 0.343) 0.594 14.397 ( 0.341 -0.341 -0.341) 0.590 ======================= Grid point 2 (3/47) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.485 ( -7.346 7.346 7.346) 12.724 0.485 ( -7.346 7.346 7.346) 12.724 1.236 ( -9.206 9.206 9.206) 15.945 1.422 ( -1.481 1.481 1.481) 2.565 1.426 ( 0.842 -0.842 -0.842) 1.459 1.426 ( 0.842 -0.842 -0.842) 1.459 1.953 ( -5.571 5.571 5.571) 9.650 1.953 ( -5.571 5.571 5.571) 9.650 2.394 ( -8.226 8.226 8.226) 14.248 2.465 ( -7.737 7.737 7.737) 13.402 2.465 ( -7.737 7.737 7.737) 13.402 2.892 ( -4.209 4.209 4.209) 7.291 4.101 ( 2.353 -2.353 -2.353) 4.075 4.313 ( -1.685 1.685 1.685) 2.918 4.313 ( -1.685 1.685 1.685) 2.918 4.920 ( -1.464 1.464 1.464) 2.536 4.920 ( -1.464 1.464 1.464) 2.536 5.346 ( -1.594 1.594 1.594) 2.762 5.346 ( -1.594 1.594 1.594) 2.762 5.541 ( -4.853 4.853 4.853) 8.405 6.691 ( -5.409 5.409 5.409) 9.369 7.859 ( 2.559 -2.559 -2.559) 4.433 7.859 ( 2.559 -2.559 -2.559) 4.433 10.105 ( 2.780 -2.780 -2.780) 4.815 10.286 ( -6.444 6.444 6.444) 11.161 10.286 ( -6.444 6.444 6.444) 11.161 12.746 ( 3.589 -3.589 -3.589) 6.217 12.746 ( 3.589 -3.589 -3.589) 6.217 13.754 ( -0.984 0.984 0.984) 1.704 14.374 ( 0.986 -0.986 -0.986) 1.708 ======================= Grid point 3 (4/47) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.730 ( -6.136 6.136 6.136) 10.628 0.730 ( -6.136 6.136 6.136) 10.628 1.329 ( -0.343 0.343 0.343) 0.595 1.386 ( 1.341 -1.341 -1.341) 2.323 1.386 ( 1.341 -1.341 -1.341) 2.323 1.566 ( -2.658 2.658 2.658) 4.604 2.195 ( -7.560 7.560 7.560) 13.094 2.195 ( -7.560 7.560 7.560) 13.094 2.709 ( -8.901 8.901 8.901) 15.418 2.712 ( -5.654 5.654 5.654) 9.793 2.712 ( -5.654 5.654 5.654) 9.793 3.115 ( -7.724 7.724 7.724) 13.378 3.995 ( 3.521 -3.521 -3.521) 6.098 4.317 ( 1.407 -1.407 -1.407) 2.438 4.317 ( 1.407 -1.407 -1.407) 2.438 5.028 ( -4.258 4.258 4.258) 7.376 5.028 ( -4.258 4.258 4.258) 7.376 5.398 ( -1.192 1.192 1.192) 2.064 5.398 ( -1.192 1.192 1.192) 2.064 5.664 ( -1.807 1.807 1.807) 3.130 6.941 ( -8.073 8.073 8.073) 13.983 7.764 ( 2.530 -2.530 -2.530) 4.383 7.764 ( 2.530 -2.530 -2.530) 4.383 9.991 ( 3.405 -3.405 -3.405) 5.897 10.528 ( -6.675 6.675 6.675) 11.562 10.528 ( -6.675 6.675 6.675) 11.562 12.605 ( 4.066 -4.066 -4.066) 7.043 12.605 ( 4.066 -4.066 -4.066) 7.043 13.804 ( -1.835 1.835 1.835) 3.178 14.324 ( 1.830 -1.830 -1.830) 3.170 ======================= Grid point 4 (5/47) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.914 ( -3.937 3.937 3.937) 6.820 0.914 ( -3.937 3.937 3.937) 6.820 1.333 ( 1.505 -1.505 -1.505) 2.607 1.333 ( 1.505 -1.505 -1.505) 2.607 1.367 ( -1.908 1.908 1.908) 3.305 1.565 ( 2.080 -2.080 -2.080) 3.603 2.457 ( -6.363 6.363 6.363) 11.021 2.457 ( -6.363 6.363 6.363) 11.021 2.852 ( -2.083 2.083 2.083) 3.608 2.852 ( -2.083 2.083 2.083) 3.608 3.001 ( -6.848 6.848 6.848) 11.862 3.381 ( -6.108 6.108 6.108) 10.580 3.859 ( 3.717 -3.717 -3.717) 6.439 4.244 ( 2.120 -2.120 -2.120) 3.673 4.244 ( 2.120 -2.120 -2.120) 3.673 5.186 ( -3.947 3.947 3.947) 6.837 5.186 ( -3.947 3.947 3.947) 6.837 5.423 ( -0.125 0.125 0.125) 0.217 5.423 ( -0.125 0.125 0.125) 0.217 5.685 ( 0.241 -0.241 -0.241) 0.418 7.214 ( -6.244 6.244 6.244) 10.815 7.689 ( 1.564 -1.564 -1.564) 2.709 7.689 ( 1.564 -1.564 -1.564) 2.709 9.877 ( 2.630 -2.630 -2.630) 4.556 10.735 ( -4.407 4.407 4.407) 7.634 10.735 ( -4.407 4.407 4.407) 7.634 12.474 ( 2.902 -2.902 -2.902) 5.026 12.474 ( 2.902 -2.902 -2.902) 5.026 13.879 ( -2.113 2.113 2.113) 3.660 14.249 ( 2.098 -2.098 -2.098) 3.634 ======================= Grid point 5 (6/47) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.991 ( -0.000 0.000 0.000) 0.000 0.991 ( -0.000 0.000 0.000) 0.000 1.299 ( -0.000 0.000 0.000) 0.000 1.299 ( -0.000 0.000 0.000) 0.000 1.459 ( -0.000 0.000 0.000) 0.000 1.465 ( 0.000 -0.000 -0.000) 0.000 2.589 ( 0.000 -0.000 -0.000) 0.000 2.589 ( 0.000 -0.000 -0.000) 0.000 2.880 ( -0.000 0.000 0.000) 0.000 2.880 ( -0.000 0.000 0.000) 0.000 3.141 ( -0.000 0.000 0.000) 0.000 3.498 ( -0.000 0.000 0.000) 0.000 3.777 ( -0.000 0.000 0.000) 0.000 4.200 ( -0.000 0.000 0.000) 0.000 4.200 ( -0.000 0.000 0.000) 0.000 5.268 ( -0.000 0.000 0.000) 0.000 5.268 ( -0.000 0.000 0.000) 0.000 5.418 ( -0.000 0.000 0.000) 0.000 5.418 ( -0.000 0.000 0.000) 0.000 5.676 ( -0.000 0.000 0.000) 0.000 7.335 ( -0.000 0.000 0.000) 0.000 7.660 ( -0.000 0.000 0.000) 0.000 7.660 ( -0.000 0.000 0.000) 0.000 9.826 ( -0.000 0.000 0.000) 0.000 10.818 ( -0.000 0.000 0.000) 0.000 10.818 ( -0.000 0.000 0.000) 0.000 12.418 ( 0.000 -0.000 -0.000) 0.000 12.418 ( 0.000 -0.000 -0.000) 0.000 13.926 ( -0.000 0.000 0.000) 0.000 14.202 ( -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: 1.46e-03 2.00e-05 2.00e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.401 ( 0.000 -0.000 16.504) 16.504 0.401 ( 0.000 -0.000 16.504) 16.504 0.699 ( 0.000 -0.000 27.985) 27.985 1.428 ( -0.000 0.000 -2.138) 2.138 1.437 ( -0.000 0.000 -1.447) 1.447 1.437 ( -0.000 0.000 -1.447) 1.447 1.819 ( 0.000 -0.000 4.013) 4.013 1.819 ( 0.000 -0.000 4.013) 4.013 2.078 ( 0.000 -0.000 1.995) 1.995 2.276 ( 0.000 -0.000 15.836) 15.836 2.276 ( 0.000 -0.000 15.836) 15.836 2.838 ( 0.000 -0.000 4.128) 4.128 4.216 ( 0.000 -0.000 2.597) 2.597 4.217 ( 0.000 -0.000 2.486) 2.486 4.217 ( 0.000 -0.000 2.486) 2.486 4.915 ( 0.000 -0.000 0.145) 0.145 4.915 ( 0.000 -0.000 0.145) 0.145 5.254 ( -0.000 0.000 -1.609) 1.609 5.254 ( -0.000 0.000 -1.609) 1.609 5.509 ( 0.000 -0.000 18.623) 18.623 6.456 ( -0.000 0.000 -5.339) 5.339 7.976 ( 0.000 -0.000 0.738) 0.738 7.976 ( 0.000 -0.000 0.738) 0.738 10.019 ( -0.000 0.000 -3.006) 3.006 10.019 ( -0.000 0.000 -0.024) 0.024 10.313 ( 0.000 -0.000 11.280) 11.280 12.883 ( -0.000 0.000 -0.321) 0.321 12.883 ( -0.000 0.000 -0.321) 0.321 13.668 ( -0.000 0.000 -4.561) 4.561 14.393 ( -0.000 0.000 -1.078) 1.078 ======================= Grid point 13 (8/47) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.514 ( 2.764 -2.764 16.653) 17.106 0.599 ( -0.914 0.914 14.666) 14.723 1.168 ( -8.894 8.894 18.140) 22.074 1.380 ( 0.290 -0.290 -2.977) 3.005 1.412 ( 0.256 -0.256 -2.172) 2.202 1.441 ( -1.033 1.033 -0.905) 1.718 1.912 ( -2.319 2.319 7.363) 8.060 1.945 ( -4.051 4.051 8.543) 10.286 2.210 ( -7.803 7.803 2.541) 11.323 2.518 ( -2.622 2.622 17.005) 17.405 2.519 ( -2.760 2.760 17.799) 18.222 2.898 ( -0.618 0.618 6.235) 6.296 4.151 ( 3.792 -3.792 -0.103) 5.364 4.267 ( -1.298 1.298 1.722) 2.517 4.347 ( -3.116 3.116 5.833) 7.310 4.916 ( -0.072 0.072 0.718) 0.725 4.920 ( -0.283 0.283 1.556) 1.606 5.253 ( -2.390 2.390 -2.975) 4.503 5.255 ( -1.893 1.893 -2.324) 3.545 5.752 ( 1.828 -1.828 23.109) 23.253 6.485 ( -8.059 8.059 -7.352) 13.563 7.931 ( 3.957 -3.957 2.382) 6.082 7.953 ( 2.639 -2.639 0.928) 3.845 10.000 ( -2.357 2.357 -8.016) 8.681 10.091 ( -5.854 5.854 -0.117) 8.280 10.481 ( 0.557 -0.557 18.775) 18.791 12.793 ( 5.495 -5.495 -1.246) 7.870 12.844 ( 2.902 -2.902 -0.355) 4.119 13.667 ( -3.963 3.963 -4.859) 7.418 14.369 ( 0.332 -0.332 -2.373) 2.419 ======================= Grid point 14 (9/47) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.680 ( -1.829 1.829 11.527) 11.814 0.789 ( -1.832 1.832 11.077) 11.376 1.308 ( 0.133 -0.133 -2.404) 2.412 1.373 ( 0.531 -0.531 -2.833) 2.931 1.406 ( -0.160 0.160 0.324) 0.395 1.547 ( -3.557 3.557 6.357) 8.106 2.107 ( -5.637 5.637 8.860) 11.919 2.197 ( -5.554 5.554 12.784) 15.004 2.462 ( -10.163 10.163 1.729) 14.476 2.764 ( -1.866 1.866 13.977) 14.224 2.801 ( -2.896 2.896 16.892) 17.381 3.051 ( -4.939 4.939 8.389) 10.916 4.038 ( 4.109 -4.109 -2.667) 6.393 4.284 ( 0.363 -0.363 -1.384) 1.475 4.448 ( 1.869 -1.869 6.251) 6.786 4.972 ( -3.714 3.714 2.627) 5.873 4.987 ( -2.726 2.726 3.694) 5.339 5.280 ( -2.906 2.906 -3.435) 5.357 5.291 ( -4.289 4.289 -4.696) 7.671 5.918 ( 6.328 -6.328 19.767) 21.699 6.653 ( -12.794 12.794 -7.323) 19.519 7.879 ( 4.265 -4.265 0.888) 6.096 7.885 ( 4.257 -4.257 7.433) 9.565 9.925 ( -0.684 0.684 -10.018) 10.064 10.278 ( -9.573 9.573 -0.364) 13.543 10.708 ( 0.534 -0.534 19.641) 19.656 12.634 ( 5.504 -5.504 -2.095) 8.061 12.743 ( 5.090 -5.090 -0.160) 7.200 13.723 ( -4.566 4.566 -2.988) 7.115 14.317 ( 0.797 -0.797 -4.180) 4.330 ======================= Grid point 15 (10/47) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.853 ( -3.177 3.177 6.662) 8.035 0.940 ( -1.599 1.599 6.828) 7.193 1.282 ( -0.905 0.905 -3.550) 3.773 1.322 ( 0.667 -0.667 -3.029) 3.173 1.409 ( 0.272 -0.272 1.955) 1.992 1.608 ( 1.852 -1.852 1.290) 2.919 2.368 ( -6.777 6.777 8.312) 12.686 2.473 ( -3.984 3.984 12.591) 13.794 2.699 ( -8.434 8.434 -0.598) 11.943 2.926 ( 0.538 -0.538 9.961) 9.990 3.037 ( -1.320 1.320 12.939) 13.073 3.291 ( -6.499 6.499 6.121) 11.042 3.906 ( 3.718 -3.718 -2.701) 5.912 4.232 ( 1.282 -1.282 -2.413) 3.018 4.405 ( 6.346 -6.346 4.719) 10.139 5.117 ( -3.994 3.994 2.982) 6.387 5.139 ( -5.364 5.364 4.325) 8.732 5.304 ( -3.273 3.273 -4.740) 6.625 5.331 ( -3.762 3.762 -5.142) 7.398 5.934 ( 8.411 -8.411 13.775) 18.200 6.869 ( -12.989 12.989 -10.444) 21.131 7.782 ( 4.357 -4.357 0.618) 6.192 7.916 ( 4.763 -4.763 15.529) 16.927 9.811 ( -0.535 0.535 -10.610) 10.637 10.516 ( -10.168 10.168 -0.564) 14.391 10.883 ( 2.414 -2.414 13.962) 14.374 12.508 ( 3.874 -3.874 0.849) 5.544 12.607 ( 5.934 -5.934 0.124) 8.392 13.811 ( -4.538 4.538 -0.905) 6.482 14.233 ( 0.941 -0.941 -6.053) 6.197 ======================= Grid point 16 (11/47) ======================= q-point: ( 0.50 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.977 ( -2.034 2.034 2.994) 4.152 1.005 ( 0.677 -0.677 0.856) 1.285 1.256 ( -0.757 0.757 -3.949) 4.092 1.289 ( -0.437 0.437 -0.844) 1.046 1.462 ( -1.487 1.487 4.457) 4.928 1.532 ( 4.117 -4.117 -0.385) 5.835 2.578 ( -2.880 2.880 4.533) 6.094 2.641 ( 0.727 -0.727 6.699) 6.778 2.839 ( -4.332 4.332 -0.811) 6.180 2.970 ( 3.614 -3.614 6.399) 8.189 3.140 ( 0.971 -0.971 2.556) 2.901 3.450 ( -3.153 3.153 -0.619) 4.501 3.827 ( 2.257 -2.257 2.323) 3.948 4.207 ( -0.295 0.295 1.424) 1.484 4.305 ( 5.672 -5.672 4.599) 9.246 5.217 ( -3.393 3.393 -1.777) 5.116 5.233 ( -1.034 1.034 -3.510) 3.802 5.339 ( -0.945 0.945 -3.593) 3.833 5.371 ( -4.400 4.400 1.254) 6.348 5.880 ( 7.405 -7.405 10.317) 14.700 6.995 ( -10.069 10.069 -14.922) 20.626 7.697 ( 2.901 -2.901 0.203) 4.107 7.996 ( 7.300 -7.300 20.034) 22.538 9.724 ( -2.956 2.956 -9.666) 10.532 10.724 ( -7.137 7.137 -0.431) 10.102 10.904 ( 4.960 -4.960 4.154) 8.152 12.479 ( 4.518 -4.518 0.220) 6.393 12.487 ( 1.845 -1.845 7.143) 7.605 13.898 ( -2.426 2.426 -0.339) 3.447 14.148 ( -1.043 1.043 -6.362) 6.531 ======================= Grid point 17 (12/47) ======================= q-point: (-0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.926 ( 3.544 -3.544 -4.523) 6.751 1.001 ( 2.037 -2.037 0.695) 2.964 1.243 ( -2.157 2.157 -3.539) 4.672 1.324 ( -1.595 1.595 1.491) 2.704 1.437 ( 3.354 -3.354 0.641) 4.787 1.564 ( -1.713 1.713 4.668) 5.259 2.565 ( 7.648 -7.648 -1.462) 10.914 2.566 ( 4.873 -4.873 -1.489) 7.051 2.883 ( 1.648 -1.648 -0.064) 2.331 2.933 ( 4.587 -4.587 3.550) 7.395 3.071 ( 2.662 -2.662 -4.208) 5.646 3.410 ( 2.626 -2.626 -6.650) 7.617 3.843 ( -0.199 0.199 3.706) 3.717 4.277 ( 2.188 -2.188 6.535) 7.230 4.284 ( -1.500 1.500 7.016) 7.330 5.162 ( 0.956 -0.956 -7.156) 7.283 5.235 ( -3.379 3.379 -8.808) 10.020 5.268 ( 4.066 -4.066 -1.903) 6.057 5.470 ( -1.261 1.261 2.765) 3.290 5.854 ( 4.831 -4.831 9.969) 12.086 6.988 ( -5.444 5.444 -17.599) 19.209 7.657 ( 0.361 -0.361 -0.206) 0.551 8.023 ( 9.740 -9.740 19.022) 23.485 9.736 ( -6.371 6.371 -7.303) 11.598 10.762 ( 6.571 -6.571 -3.475) 9.922 10.819 ( -0.530 0.530 0.022) 0.749 12.419 ( 0.279 -0.279 0.030) 0.396 12.575 ( 0.588 -0.588 11.531) 11.561 13.878 ( 1.240 -1.240 -4.180) 4.533 14.172 ( -4.522 4.522 -2.059) 6.718 ======================= Grid point 18 (13/47) ======================= q-point: (-0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.748 ( 5.537 -5.537 -6.551) 10.210 0.912 ( 5.895 -5.895 1.157) 8.417 1.266 ( -2.877 2.877 -2.929) 5.014 1.380 ( -1.445 1.445 1.408) 2.481 1.396 ( 1.329 -1.329 1.420) 2.355 1.616 ( 1.567 -1.567 2.005) 2.989 2.303 ( 9.772 -9.772 -4.985) 14.691 2.364 ( 8.932 -8.932 -2.593) 12.895 2.727 ( 6.705 -6.705 -6.735) 11.631 2.816 ( 7.207 -7.207 0.139) 10.193 2.939 ( 7.143 -7.143 0.046) 10.102 3.198 ( 6.613 -6.613 -7.976) 12.292 3.921 ( -3.935 3.935 0.910) 5.638 4.323 ( 1.299 -1.299 5.949) 6.226 4.409 ( 0.103 -0.103 9.035) 9.036 5.037 ( 2.151 -2.151 -6.473) 7.152 5.091 ( 4.596 -4.596 -6.455) 9.160 5.213 ( -2.359 2.359 -7.691) 8.384 5.492 ( 1.701 -1.701 2.071) 3.175 5.859 ( 5.497 -5.497 9.717) 12.445 6.839 ( -0.295 0.295 -17.448) 17.453 7.677 ( -2.310 2.310 -0.427) 3.295 8.013 ( 7.914 -7.914 15.457) 19.084 9.832 ( -7.644 7.644 -5.901) 12.316 10.539 ( 6.915 -6.915 -5.540) 11.239 10.744 ( 6.600 -6.600 0.302) 9.339 12.470 ( -4.383 4.383 -0.102) 6.199 12.710 ( 0.120 -0.120 11.603) 11.604 13.789 ( 0.913 -0.913 -5.188) 5.346 14.266 ( -3.896 3.896 -0.182) 5.513 ======================= Grid point 19 (14/47) ======================= q-point: (-0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.514 ( 7.415 -7.415 -6.139) 12.151 0.759 ( 8.761 -8.761 2.773) 12.696 1.310 ( -2.003 2.003 -0.537) 2.883 1.369 ( 2.697 -2.697 -2.054) 4.332 1.422 ( -0.958 0.958 0.741) 1.545 1.515 ( 5.980 -5.980 -0.750) 8.490 2.026 ( 7.935 -7.935 -4.286) 12.012 2.117 ( 9.157 -9.157 -1.252) 13.010 2.464 ( 7.939 -7.939 -6.129) 12.792 2.598 ( 9.665 -9.665 -1.985) 13.812 2.717 ( 11.152 -11.152 0.117) 15.771 2.968 ( 5.677 -5.677 -3.662) 8.825 4.037 ( -4.705 4.705 0.284) 6.660 4.322 ( 2.583 -2.583 1.286) 3.872 4.444 ( 4.490 -4.490 4.481) 7.772 4.933 ( 1.588 -1.588 -2.561) 3.406 4.947 ( 1.956 -1.956 -2.465) 3.705 5.184 ( -2.707 2.707 -6.564) 7.599 5.448 ( 3.363 -3.363 1.050) 4.871 5.782 ( 9.313 -9.313 5.866) 14.417 6.642 ( 1.215 -1.215 -11.031) 11.164 7.751 ( -4.043 4.043 -0.333) 5.727 8.016 ( 4.481 -4.481 9.223) 11.190 9.935 ( -6.307 6.307 -5.572) 10.517 10.332 ( 5.736 -5.736 -2.435) 8.470 10.537 ( 10.309 -10.309 0.190) 14.581 12.603 ( -6.267 6.267 -0.028) 8.863 12.829 ( -0.024 0.024 7.776) 7.776 13.724 ( -0.089 0.089 -3.687) 3.689 14.341 ( -2.376 2.376 0.118) 3.362 ======================= Grid point 20 (15/47) ======================= q-point: (-0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.274 ( 8.399 -8.399 0.000) 11.878 0.552 ( 10.625 -10.625 0.000) 15.027 1.054 ( 17.679 -17.679 0.000) 25.002 1.382 ( -2.798 2.798 0.000) 3.956 1.443 ( -0.506 0.506 0.000) 0.716 1.453 ( 0.442 -0.442 0.000) 0.625 1.852 ( 4.175 -4.175 0.000) 5.904 1.918 ( 6.524 -6.524 0.000) 9.226 2.240 ( 6.961 -6.961 0.000) 9.845 2.342 ( 9.652 -9.652 0.000) 13.649 2.433 ( 11.962 -11.962 0.000) 16.917 2.850 ( 2.943 -2.943 0.000) 4.162 4.134 ( -2.881 2.881 0.000) 4.075 4.254 ( 2.762 -2.762 0.000) 3.906 4.332 ( 5.561 -5.561 0.000) 7.865 4.900 ( 0.209 -0.209 0.000) 0.296 4.919 ( 0.350 -0.350 0.000) 0.495 5.204 ( -2.571 2.571 0.000) 3.635 5.369 ( 3.447 -3.447 0.000) 4.875 5.568 ( 10.404 -10.404 0.000) 14.714 6.551 ( 0.940 -0.940 0.000) 1.329 7.850 ( -4.154 4.154 0.000) 5.874 7.999 ( 1.907 -1.907 0.000) 2.696 9.999 ( -2.586 2.586 0.000) 3.657 10.225 ( 2.315 -2.315 0.000) 3.274 10.289 ( 9.866 -9.866 0.000) 13.952 12.747 ( -5.421 5.421 0.000) 7.667 12.881 ( -0.154 0.154 0.000) 0.218 13.709 ( -0.513 0.513 0.000) 0.725 14.383 ( -1.085 1.085 0.000) 1.534 ======================= Grid point 23 (16/47) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.754 ( 0.000 -0.000 12.267) 12.267 0.754 ( 0.000 -0.000 12.267) 12.267 1.312 ( 0.000 -0.000 22.835) 22.835 1.355 ( -0.000 0.000 -3.854) 3.854 1.387 ( -0.000 0.000 -2.692) 2.692 1.387 ( -0.000 0.000 -2.692) 2.692 2.005 ( 0.000 -0.000 11.094) 11.094 2.005 ( 0.000 -0.000 11.094) 11.094 2.142 ( 0.000 -0.000 3.131) 3.131 2.714 ( 0.000 -0.000 19.493) 19.493 2.714 ( 0.000 -0.000 19.493) 19.493 2.974 ( 0.000 -0.000 6.770) 6.770 4.279 ( 0.000 -0.000 2.063) 2.063 4.279 ( 0.000 -0.000 2.063) 2.063 4.299 ( 0.000 -0.000 4.101) 4.101 4.928 ( 0.000 -0.000 1.075) 1.075 4.928 ( 0.000 -0.000 1.075) 1.075 5.206 ( -0.000 0.000 -2.096) 2.096 5.206 ( -0.000 0.000 -2.096) 2.096 6.084 ( 0.000 -0.000 27.479) 27.479 6.273 ( -0.000 0.000 -9.635) 9.635 7.998 ( 0.000 -0.000 0.995) 0.995 7.998 ( 0.000 -0.000 0.995) 0.995 9.881 ( -0.000 0.000 -7.297) 7.297 10.018 ( -0.000 0.000 -0.038) 0.038 10.733 ( 0.000 -0.000 22.299) 22.299 12.873 ( -0.000 0.000 -0.510) 0.510 12.873 ( -0.000 0.000 -0.510) 0.510 13.526 ( -0.000 0.000 -6.838) 6.838 14.335 ( -0.000 0.000 -4.039) 4.039 ======================= Grid point 24 (17/47) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.849 ( 2.236 -2.236 10.619) 11.080 0.887 ( -0.438 0.438 9.174) 9.195 1.284 ( 1.028 -1.028 -3.898) 4.160 1.347 ( 0.349 -0.349 -3.198) 3.236 1.378 ( -1.496 1.496 -2.323) 3.142 1.592 ( -1.757 1.757 14.348) 14.561 2.140 ( -1.348 1.348 10.087) 10.265 2.218 ( -5.167 5.167 13.347) 15.217 2.291 ( -6.915 6.915 4.897) 10.936 2.936 ( 0.619 -0.619 16.343) 16.366 2.964 ( -1.396 1.396 18.524) 18.628 3.080 ( -2.034 2.034 9.083) 9.528 4.147 ( 6.586 -6.586 -0.442) 9.325 4.289 ( 0.593 -0.593 -0.358) 0.912 4.486 ( -5.052 5.052 5.216) 8.846 4.944 ( -0.560 0.560 1.603) 1.788 4.968 ( -1.923 1.923 1.924) 3.331 5.189 ( -0.870 0.870 -1.646) 2.055 5.196 ( -1.042 1.042 -2.193) 2.642 6.219 ( -2.749 2.749 -6.565) 7.630 6.389 ( -0.380 0.380 20.713) 20.720 7.976 ( 2.693 -2.693 0.841) 3.900 8.013 ( -0.085 0.085 4.086) 4.087 9.793 ( -0.094 0.094 -8.666) 8.667 10.088 ( -5.674 5.674 -0.139) 8.026 10.996 ( 1.615 -1.615 23.303) 23.415 12.777 ( 6.166 -6.166 -0.002) 8.721 12.834 ( 2.714 -2.714 -0.426) 3.862 13.530 ( -6.046 6.046 -6.242) 10.586 14.270 ( 0.464 -0.464 -6.051) 6.086 ======================= Grid point 25 (18/47) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.923 ( 0.816 -0.816 7.976) 8.059 0.993 ( -0.625 0.625 6.077) 6.141 1.228 ( -0.046 0.046 -3.568) 3.568 1.296 ( 0.488 -0.488 -3.441) 3.509 1.395 ( -1.885 1.885 -1.298) 2.965 1.704 ( 2.664 -2.664 6.754) 7.734 2.329 ( -5.154 5.154 8.068) 10.873 2.519 ( -6.956 6.956 3.616) 10.481 2.520 ( -5.621 5.621 13.020) 15.255 3.068 ( 0.615 -0.615 9.505) 9.545 3.194 ( -0.064 0.064 15.081) 15.081 3.275 ( -2.597 2.597 10.973) 11.571 3.987 ( 5.167 -5.167 -1.410) 7.442 4.238 ( 1.514 -1.514 -2.637) 3.397 4.586 ( 2.426 -2.426 4.811) 5.909 5.043 ( -5.726 5.726 3.210) 8.710 5.052 ( -3.255 3.255 0.494) 4.629 5.189 ( -1.240 1.240 -3.910) 4.285 5.221 ( -2.518 2.518 0.288) 3.572 6.196 ( -0.001 0.001 -3.771) 3.771 6.588 ( -1.261 1.261 9.337) 9.506 7.897 ( 4.367 -4.367 0.529) 6.198 8.131 ( -1.749 1.749 11.744) 12.002 9.668 ( 0.733 -0.733 -10.862) 10.911 10.270 ( -9.326 9.326 -0.348) 13.194 11.168 ( 5.300 -5.300 17.610) 19.138 12.654 ( 5.084 -5.084 4.163) 8.308 12.739 ( 4.788 -4.788 -0.144) 6.773 13.632 ( -7.535 7.535 -4.421) 11.537 14.167 ( 0.955 -0.955 -8.204) 8.314 ======================= Grid point 26 (19/47) ======================= q-point: ( 0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.994 ( -0.232 0.232 4.555) 4.567 1.042 ( 1.098 -1.098 1.564) 2.204 1.195 ( -0.498 0.498 -3.306) 3.380 1.260 ( -0.661 0.661 -1.611) 1.863 1.449 ( -2.871 2.871 1.127) 4.214 1.657 ( 5.301 -5.301 2.951) 8.056 2.556 ( -5.496 5.496 6.621) 10.210 2.686 ( -5.489 5.489 -0.257) 7.766 2.750 ( -1.102 1.102 10.087) 10.206 3.129 ( 1.740 -1.740 4.574) 5.194 3.271 ( 4.909 -4.909 5.927) 9.128 3.407 ( 0.175 -0.175 4.676) 4.682 3.912 ( 1.629 -1.629 3.410) 4.115 4.207 ( -1.085 1.085 0.628) 1.658 4.524 ( 6.420 -6.420 5.129) 10.427 5.105 ( -2.503 2.503 -3.636) 5.075 5.149 ( -0.639 0.639 -5.942) 6.010 5.253 ( -7.166 7.166 2.915) 10.545 5.304 ( -2.126 2.126 2.665) 4.018 6.125 ( 3.543 -3.543 -0.264) 5.018 6.685 ( -3.160 3.160 -1.513) 4.718 7.792 ( 4.506 -4.506 0.203) 6.376 8.339 ( 0.599 -0.599 18.207) 18.226 9.516 ( -0.966 0.966 -13.518) 13.586 10.503 ( -10.092 10.092 -0.435) 14.279 11.144 ( 8.994 -8.994 7.470) 14.751 12.610 ( 5.720 -5.720 0.118) 8.090 12.655 ( 2.658 -2.658 10.826) 11.460 13.775 ( -7.336 7.336 -1.957) 10.558 14.034 ( 0.664 -0.664 -10.085) 10.128 ======================= Grid point 27 (20/47) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.972 ( 3.714 -3.714 -2.446) 5.794 1.034 ( 0.153 -0.153 1.544) 1.560 1.171 ( -0.685 0.685 -2.795) 2.958 1.293 ( -2.000 2.000 0.687) 2.911 1.527 ( 1.092 -1.092 0.834) 1.755 1.580 ( 0.674 -0.674 3.835) 3.952 2.650 ( 2.210 -2.210 1.374) 3.415 2.763 ( 7.296 -7.296 3.489) 10.892 2.840 ( -6.903 6.903 0.945) 9.808 3.107 ( 3.812 -3.812 4.193) 6.830 3.129 ( 7.460 -7.460 -2.086) 10.755 3.376 ( 2.057 -2.057 -4.445) 5.312 3.933 ( 2.381 -2.381 4.613) 5.711 4.317 ( -3.502 3.502 7.142) 8.690 4.460 ( 4.752 -4.752 8.098) 10.524 5.071 ( -0.243 0.243 -8.470) 8.477 5.089 ( -1.232 1.232 -6.250) 6.488 5.336 ( 1.999 -1.999 0.650) 2.901 5.430 ( -4.579 4.579 2.323) 6.879 6.057 ( 3.113 -3.113 3.803) 5.818 6.704 ( -3.025 3.025 -7.947) 9.025 7.699 ( 3.105 -3.105 -0.034) 4.391 8.473 ( 7.834 -7.834 18.759) 21.786 9.438 ( -6.988 6.988 -13.537) 16.760 10.715 ( -7.373 7.373 -0.252) 10.431 10.951 ( 10.294 -10.294 0.594) 14.570 12.484 ( 4.566 -4.566 0.151) 6.459 12.754 ( 1.656 -1.656 12.873) 13.084 13.851 ( 1.168 -1.168 -4.745) 5.025 13.983 ( -7.551 7.551 -5.259) 11.903 ======================= Grid point 28 (21/47) ======================= q-point: (-0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.828 ( 5.495 -5.495 -2.665) 8.216 1.015 ( 2.309 -2.309 0.338) 3.283 1.175 ( -2.031 2.031 -1.671) 3.323 1.351 ( -1.962 1.962 0.636) 2.847 1.462 ( 2.876 -2.876 0.860) 4.157 1.658 ( -1.013 1.013 2.554) 2.928 2.530 ( 11.782 -11.782 -1.200) 16.705 2.536 ( 6.826 -6.826 -0.752) 9.682 2.866 ( 8.330 -8.330 -0.935) 11.818 3.003 ( -1.447 1.447 -1.171) 2.358 3.033 ( 7.729 -7.729 4.837) 11.953 3.229 ( 3.546 -3.546 -7.284) 8.844 3.901 ( 1.822 -1.822 1.068) 2.789 4.471 ( 3.427 -3.427 7.327) 8.785 4.497 ( -2.675 2.675 8.336) 9.154 4.978 ( -0.153 0.153 -6.614) 6.618 5.021 ( 0.092 -0.092 -7.131) 7.132 5.231 ( 5.065 -5.065 -1.460) 7.310 5.519 ( -1.181 1.181 1.128) 2.016 6.066 ( 2.331 -2.331 6.474) 7.265 6.640 ( -0.928 0.928 -9.599) 9.688 7.652 ( 0.571 -0.571 -0.129) 0.817 8.411 ( 11.280 -11.280 10.852) 19.294 9.530 ( -10.338 10.338 -7.253) 16.320 10.701 ( 9.691 -9.691 -1.308) 13.768 10.819 ( -0.858 0.858 0.013) 1.213 12.419 ( 0.452 -0.452 0.019) 0.640 12.854 ( 1.188 -1.188 8.699) 8.860 13.747 ( 1.131 -1.131 -5.018) 5.267 14.132 ( -6.657 6.657 -0.900) 9.457 ======================= Grid point 29 (22/47) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.658 ( 7.031 -7.031 0.000) 9.944 0.933 ( 4.893 -4.893 0.000) 6.920 1.227 ( -3.133 3.133 0.000) 4.431 1.397 ( -1.497 1.497 0.000) 2.117 1.416 ( 1.643 -1.643 0.000) 2.323 1.646 ( 3.646 -3.646 0.000) 5.156 2.234 ( 11.290 -11.290 0.000) 15.967 2.334 ( 9.184 -9.184 0.000) 12.988 2.636 ( 9.106 -9.106 0.000) 12.877 2.838 ( 10.277 -10.277 0.000) 14.533 2.942 ( 6.651 -6.651 0.000) 9.407 3.076 ( 5.313 -5.313 0.000) 7.513 3.926 ( -3.555 3.555 0.000) 5.028 4.424 ( 4.052 -4.052 0.000) 5.731 4.574 ( 1.942 -1.942 0.000) 2.747 4.938 ( 0.435 -0.435 0.000) 0.615 4.950 ( 0.877 -0.877 0.000) 1.240 5.131 ( 1.593 -1.593 0.000) 2.253 5.518 ( 1.713 -1.713 0.000) 2.423 6.021 ( 6.188 -6.188 0.000) 8.751 6.576 ( 0.036 -0.036 0.000) 0.051 7.671 ( -2.202 2.202 0.000) 3.114 8.233 ( 8.564 -8.564 0.000) 12.112 9.720 ( -8.677 8.677 0.000) 12.271 10.479 ( 7.855 -7.855 0.000) 11.108 10.748 ( 6.507 -6.507 0.000) 9.202 12.469 ( -4.356 4.356 0.000) 6.160 12.887 ( 0.589 -0.589 0.000) 0.833 13.699 ( 0.291 -0.291 0.000) 0.411 14.261 ( -4.417 4.417 0.000) 6.246 ======================= Grid point 34 (23/47) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.977 ( 0.000 -0.000 6.608) 6.608 0.977 ( 0.000 -0.000 6.608) 6.608 1.253 ( -0.000 0.000 -4.378) 4.378 1.312 ( -0.000 0.000 -3.411) 3.411 1.312 ( -0.000 0.000 -3.411) 3.411 1.776 ( 0.000 -0.000 15.759) 15.759 2.218 ( 0.000 -0.000 3.024) 3.024 2.306 ( 0.000 -0.000 12.777) 12.777 2.306 ( 0.000 -0.000 12.777) 12.777 3.133 ( 0.000 -0.000 5.896) 5.896 3.169 ( 0.000 -0.000 18.073) 18.073 3.169 ( 0.000 -0.000 18.073) 18.073 4.288 ( -0.000 0.000 -1.802) 1.802 4.288 ( -0.000 0.000 -1.802) 1.802 4.399 ( 0.000 -0.000 3.985) 3.985 4.960 ( 0.000 -0.000 1.334) 1.334 4.960 ( 0.000 -0.000 1.334) 1.334 5.176 ( -0.000 0.000 -0.056) 0.056 5.176 ( -0.000 0.000 -0.056) 0.056 6.020 ( -0.000 0.000 -10.775) 10.775 6.733 ( 0.000 -0.000 25.047) 25.047 8.018 ( 0.000 -0.000 0.632) 0.632 8.018 ( 0.000 -0.000 0.632) 0.632 9.710 ( -0.000 0.000 -6.359) 6.359 10.017 ( -0.000 0.000 -0.038) 0.038 11.315 ( 0.000 -0.000 25.042) 25.042 12.861 ( -0.000 0.000 -0.500) 0.500 12.861 ( -0.000 0.000 -0.500) 0.500 13.359 ( -0.000 0.000 -6.824) 6.824 14.194 ( -0.000 0.000 -7.605) 7.605 ======================= Grid point 35 (24/47) ======================= q-point: ( 0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.031 ( 0.981 -0.981 5.192) 5.374 1.048 ( -0.287 0.287 4.635) 4.653 1.193 ( 0.508 -0.508 -3.439) 3.513 1.265 ( 0.424 -0.424 -3.469) 3.520 1.306 ( -2.518 2.518 -3.318) 4.867 1.892 ( 3.736 -3.736 10.158) 11.450 2.290 ( -3.255 3.255 3.066) 5.531 2.485 ( -2.897 2.897 9.371) 10.227 2.521 ( -5.401 5.401 10.820) 13.245 3.175 ( 1.284 -1.284 4.656) 4.998 3.381 ( -0.040 0.040 16.100) 16.101 3.401 ( -1.440 1.440 15.962) 16.091 4.114 ( 7.151 -7.151 -2.883) 10.516 4.231 ( 1.369 -1.369 -4.788) 5.164 4.575 ( -6.237 6.237 2.083) 9.064 4.988 ( -1.518 1.518 2.065) 2.978 4.995 ( -1.583 1.583 0.619) 2.322 5.166 ( 1.105 -1.105 -0.276) 1.586 5.196 ( -1.276 1.276 1.844) 2.580 5.965 ( -5.119 5.119 -10.286) 12.578 6.911 ( 7.055 -7.055 18.196) 20.752 7.990 ( 2.747 -2.747 0.333) 3.899 8.112 ( -6.374 6.374 3.923) 9.831 9.611 ( 2.468 -2.468 -6.180) 7.097 10.085 ( -5.503 5.503 -0.109) 7.783 11.534 ( 5.678 -5.678 20.185) 21.724 12.809 ( 3.192 -3.192 3.195) 5.531 12.824 ( 2.524 -2.524 -0.335) 3.585 13.377 ( -7.070 7.070 -6.597) 11.979 14.087 ( 0.784 -0.784 -8.702) 8.772 ======================= Grid point 36 (25/47) ======================= q-point: ( 0.50 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.059 ( 1.132 -1.132 3.663) 3.997 1.089 ( 0.886 -0.886 2.130) 2.471 1.155 ( -0.116 0.116 -2.265) 2.271 1.223 ( -0.419 0.419 -2.268) 2.344 1.356 ( -4.269 4.269 -1.673) 6.264 1.852 ( 6.631 -6.631 4.966) 10.611 2.441 ( -6.664 6.664 1.967) 9.627 2.639 ( -2.337 2.337 5.049) 6.035 2.778 ( -5.922 5.922 8.102) 11.653 3.174 ( 1.737 -1.737 0.465) 2.500 3.491 ( 5.503 -5.503 9.166) 12.024 3.574 ( 2.795 -2.795 12.247) 12.869 3.972 ( 1.479 -1.479 -0.034) 2.091 4.156 ( -1.515 1.515 -4.118) 4.642 4.666 ( 0.552 -0.552 1.883) 2.038 5.029 ( -1.261 1.261 -1.150) 2.123 5.098 ( -0.191 0.191 -1.542) 1.565 5.125 ( -3.969 3.969 1.376) 5.779 5.282 ( -2.870 2.870 3.165) 5.147 5.984 ( -5.646 5.646 -8.851) 11.920 6.866 ( 9.289 -9.289 9.409) 16.159 7.904 ( 4.427 -4.427 0.095) 6.262 8.395 ( -9.610 9.610 9.213) 16.419 9.435 ( 5.165 -5.165 -7.874) 10.740 10.263 ( -9.136 9.136 -0.208) 12.922 11.495 ( 11.629 -11.629 8.969) 18.732 12.736 ( 4.541 -4.541 -0.081) 6.423 12.846 ( 1.588 -1.588 11.439) 11.657 13.504 ( -10.116 10.116 -6.808) 15.843 13.954 ( 1.596 -1.596 -8.323) 8.624 ======================= Grid point 37 (26/47) ======================= q-point: (-0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.040 ( 3.370 -3.370 -0.693) 4.816 1.064 ( 0.937 -0.937 1.413) 1.937 1.138 ( -0.161 0.161 -1.314) 1.334 1.247 ( -2.139 2.139 0.053) 3.025 1.464 ( -4.973 4.973 0.224) 7.036 1.725 ( 6.690 -6.690 1.918) 9.653 2.645 ( -8.713 8.713 0.839) 12.351 2.704 ( 0.311 -0.311 1.475) 1.539 2.955 ( 1.439 -1.439 7.272) 7.551 3.108 ( -0.528 0.528 -4.685) 4.745 3.341 ( 10.040 -10.040 0.881) 14.226 3.514 ( 8.571 -8.571 2.804) 12.442 4.012 ( -0.505 0.505 3.131) 3.212 4.258 ( -6.565 6.565 2.454) 9.603 4.645 ( 3.223 -3.223 4.274) 6.248 4.996 ( 2.235 -2.235 -5.315) 6.184 5.024 ( -0.061 0.061 -2.259) 2.261 5.313 ( -6.877 6.877 1.476) 9.837 5.367 ( -0.854 0.854 1.690) 2.077 6.021 ( -4.234 4.234 -4.258) 7.348 6.737 ( 6.930 -6.930 2.520) 10.120 7.793 ( 4.564 -4.564 -0.005) 6.455 8.746 ( -6.556 6.556 14.752) 17.423 9.187 ( 4.271 -4.271 -13.120) 14.443 10.496 ( -10.049 10.049 -0.162) 14.212 11.251 ( 13.053 -13.053 1.928) 18.560 12.612 ( 5.585 -5.585 0.049) 7.899 12.943 ( 2.252 -2.252 10.068) 10.560 13.691 ( -11.062 11.062 -5.561) 16.603 13.830 ( 1.678 -1.678 -4.054) 4.697 ======================= Grid point 39 (27/47) ======================= q-point: (-0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.936 ( 4.659 -4.659 0.000) 6.589 1.051 ( 0.860 -0.860 0.000) 1.216 1.135 ( -0.536 0.536 0.000) 0.758 1.303 ( -2.295 2.295 0.000) 3.245 1.538 ( 1.362 -1.362 0.000) 1.926 1.634 ( -0.308 0.308 0.000) 0.436 2.662 ( 3.773 -3.773 0.000) 5.336 2.805 ( 10.841 -10.841 0.000) 15.332 2.859 ( -8.136 8.136 0.000) 11.505 3.096 ( 10.145 -10.145 0.000) 14.347 3.165 ( -2.691 2.691 0.000) 3.806 3.301 ( 9.425 -9.425 0.000) 13.328 3.992 ( 3.602 -3.602 0.000) 5.095 4.440 ( -6.017 6.017 0.000) 8.509 4.609 ( 3.337 -3.337 0.000) 4.719 4.920 ( 0.102 -0.102 0.000) 0.144 4.994 ( 0.826 -0.826 0.000) 1.168 5.339 ( 3.755 -3.755 0.000) 5.311 5.459 ( -4.401 4.401 0.000) 6.224 6.088 ( -2.695 2.695 0.000) 3.812 6.619 ( 3.328 -3.328 0.000) 4.707 7.698 ( 3.167 -3.167 0.000) 4.479 8.780 ( 12.937 -12.937 0.000) 18.295 9.192 ( -13.117 13.117 0.000) 18.551 10.712 ( -7.464 7.464 0.000) 10.555 10.956 ( 11.944 -11.944 0.000) 16.891 12.486 ( 4.582 -4.582 0.000) 6.480 12.951 ( 2.118 -2.118 0.000) 2.996 13.741 ( 1.029 -1.029 0.000) 1.455 13.935 ( -9.002 9.002 0.000) 12.731 ======================= Grid point 46 (28/47) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.091 ( 0.000 -0.000 3.389) 3.389 1.091 ( 0.000 -0.000 3.389) 3.389 1.161 ( -0.000 0.000 -3.019) 3.019 1.231 ( -0.000 0.000 -3.192) 3.192 1.231 ( -0.000 0.000 -3.192) 3.192 2.062 ( 0.000 -0.000 8.135) 8.135 2.277 ( 0.000 -0.000 1.820) 1.820 2.560 ( 0.000 -0.000 7.654) 7.654 2.560 ( 0.000 -0.000 7.654) 7.654 3.233 ( 0.000 -0.000 2.305) 2.305 3.570 ( 0.000 -0.000 15.412) 15.412 3.570 ( 0.000 -0.000 15.412) 15.412 4.177 ( -0.000 0.000 -7.474) 7.474 4.177 ( -0.000 0.000 -7.474) 7.474 4.478 ( 0.000 -0.000 2.409) 2.409 4.992 ( 0.000 -0.000 1.414) 1.414 4.992 ( 0.000 -0.000 1.414) 1.414 5.196 ( 0.000 -0.000 1.161) 1.161 5.196 ( 0.000 -0.000 1.161) 1.161 5.799 ( -0.000 0.000 -6.915) 6.915 7.218 ( 0.000 -0.000 14.538) 14.538 8.027 ( 0.000 -0.000 0.138) 0.138 8.027 ( 0.000 -0.000 0.138) 0.138 9.593 ( -0.000 0.000 -3.285) 3.285 10.017 ( -0.000 0.000 -0.024) 0.024 11.862 ( 0.000 -0.000 18.898) 18.898 12.851 ( -0.000 0.000 -0.304) 0.304 12.851 ( -0.000 0.000 -0.304) 0.304 13.214 ( -0.000 0.000 -4.914) 4.914 13.996 ( -0.000 0.000 -7.898) 7.898 ======================= Grid point 47 (29/47) ======================= q-point: ( 0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.119 ( 0.663 -0.663 2.132) 2.329 1.129 ( 0.047 -0.047 2.589) 2.589 1.134 ( 0.081 -0.081 -1.168) 1.173 1.190 ( 0.223 -0.223 -2.731) 2.749 1.234 ( -3.240 3.240 -2.290) 5.122 2.061 ( 5.623 -5.623 3.706) 8.773 2.335 ( -3.417 3.417 0.898) 4.916 2.649 ( -1.467 1.467 3.618) 4.171 2.701 ( -5.408 5.408 3.887) 8.579 3.230 ( 1.731 -1.731 0.683) 2.541 3.729 ( 2.564 -2.564 12.781) 13.285 3.764 ( -0.608 0.608 13.982) 14.008 3.986 ( 4.074 -4.074 -8.015) 9.870 4.054 ( 0.685 -0.685 -9.941) 9.988 4.598 ( -5.616 5.616 0.279) 7.947 5.011 ( -0.299 0.299 0.574) 0.713 5.034 ( -2.520 2.520 1.299) 3.793 5.169 ( 3.005 -3.005 0.209) 4.255 5.240 ( -2.566 2.566 1.207) 3.825 5.783 ( -3.788 3.788 -4.173) 6.791 7.207 ( 9.916 -9.916 6.226) 15.343 7.993 ( 2.772 -2.772 0.021) 3.921 8.186 ( -11.100 11.100 1.834) 15.804 9.510 ( 4.461 -4.461 -2.157) 6.668 10.083 ( -5.400 5.400 -0.041) 7.637 11.883 ( 11.444 -11.444 7.736) 17.939 12.819 ( 2.405 -2.405 -0.126) 3.403 12.951 ( -5.169 5.169 8.278) 11.044 13.202 ( -4.421 4.421 -8.152) 10.274 13.905 ( 0.966 -0.966 -4.949) 5.135 ======================= Grid point 48 (30/47) ======================= q-point: (-0.40 -0.60 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.104 ( 1.441 -1.441 0.000) 2.038 1.109 ( 2.566 -2.566 0.000) 3.630 1.127 ( -0.123 0.123 0.000) 0.174 1.197 ( -1.866 1.866 0.000) 2.638 1.332 ( -5.504 5.504 0.000) 7.784 1.915 ( 7.697 -7.697 0.000) 10.884 2.461 ( -6.643 6.643 0.000) 9.395 2.704 ( -1.215 1.215 0.000) 1.718 2.883 ( -7.334 7.334 0.000) 10.372 3.162 ( 4.207 -4.207 0.000) 5.950 3.605 ( 10.910 -10.910 0.000) 15.429 3.754 ( 8.622 -8.622 0.000) 12.193 3.973 ( -3.618 3.618 0.000) 5.117 4.082 ( -7.926 7.926 0.000) 11.209 4.686 ( -1.317 1.317 0.000) 1.863 5.016 ( 0.073 -0.073 0.000) 0.103 5.067 ( 4.943 -4.943 0.000) 6.990 5.154 ( -6.513 6.513 0.000) 9.210 5.326 ( -3.268 3.268 0.000) 4.621 5.868 ( -5.276 5.276 0.000) 7.462 6.981 ( 10.848 -10.848 0.000) 15.342 7.904 ( 4.440 -4.440 0.000) 6.280 8.517 ( -14.281 14.281 0.000) 20.196 9.331 ( 8.905 -8.905 0.000) 12.594 10.260 ( -9.066 9.066 0.000) 12.821 11.598 ( 14.357 -14.357 0.000) 20.304 12.735 ( 4.446 -4.446 0.000) 6.287 13.074 ( 2.614 -2.614 0.000) 3.697 13.347 ( -13.557 13.557 0.000) 19.172 13.843 ( 1.553 -1.553 0.000) 2.196 ======================= Grid point 60 (31/47) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.122 ( 0.000 -0.000 0.000) 0.000 1.149 ( 0.000 -0.000 0.000) 0.000 1.149 ( 0.000 -0.000 0.000) 0.000 1.173 ( -0.000 0.000 -0.000) 0.000 1.173 ( -0.000 0.000 -0.000) 0.000 2.161 ( 0.000 -0.000 0.000) 0.000 2.300 ( 0.000 -0.000 0.000) 0.000 2.653 ( 0.000 -0.000 0.000) 0.000 2.653 ( 0.000 -0.000 0.000) 0.000 3.256 ( 0.000 -0.000 0.000) 0.000 3.852 ( -0.000 0.000 -0.000) 0.000 3.852 ( -0.000 0.000 -0.000) 0.000 3.989 ( 0.000 -0.000 0.000) 0.000 3.989 ( 0.000 -0.000 0.000) 0.000 4.508 ( 0.000 -0.000 0.000) 0.000 5.014 ( 0.000 -0.000 0.000) 0.000 5.014 ( 0.000 -0.000 0.000) 0.000 5.211 ( 0.000 -0.000 0.000) 0.000 5.211 ( 0.000 -0.000 0.000) 0.000 5.714 ( 0.000 -0.000 0.000) 0.000 7.396 ( 0.000 -0.000 0.000) 0.000 8.028 ( 0.000 -0.000 0.000) 0.000 8.028 ( 0.000 -0.000 0.000) 0.000 9.554 ( 0.000 -0.000 0.000) 0.000 10.016 ( 0.000 -0.000 0.000) 0.000 12.113 ( 0.000 -0.000 0.000) 0.000 12.847 ( 0.000 -0.000 0.000) 0.000 12.847 ( 0.000 -0.000 0.000) 0.000 13.148 ( 0.000 -0.000 0.000) 0.000 13.886 ( 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: 1.46e-03 2.00e-05 2.00e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.633 ( 0.000 -5.153 15.530) 16.363 0.812 ( 0.000 4.465 9.758) 10.731 1.303 ( -0.000 -3.030 -3.646) 4.741 1.370 ( 0.000 2.291 4.210) 4.793 1.408 ( -0.000 0.531 -2.438) 2.495 1.499 ( 0.000 7.832 7.717) 10.995 2.036 ( 0.000 4.512 10.562) 11.485 2.124 ( 0.000 8.223 10.913) 13.665 2.327 ( 0.000 12.737 3.190) 13.131 2.734 ( 0.000 1.675 19.132) 19.205 2.779 ( 0.000 5.398 15.490) 16.403 2.987 ( 0.000 1.792 7.807) 8.010 4.077 ( -0.000 -8.378 -1.976) 8.608 4.325 ( 0.000 3.557 2.582) 4.396 4.469 ( 0.000 6.318 5.429) 8.331 4.931 ( 0.000 0.218 1.953) 1.965 4.937 ( 0.000 0.425 1.328) 1.395 5.151 ( -0.000 -2.831 -1.565) 3.235 5.327 ( 0.000 9.387 -4.160) 10.268 6.033 ( 0.000 -3.534 24.017) 24.276 6.435 ( 0.000 9.806 -9.282) 13.503 7.842 ( -0.000 -9.992 2.379) 10.271 8.063 ( 0.000 5.237 3.317) 6.199 9.866 ( -0.000 -3.169 -8.056) 8.656 10.181 ( 0.000 12.730 -1.341) 12.800 10.718 ( 0.000 -0.923 20.914) 20.935 12.672 ( -0.000 -11.519 -1.323) 11.595 12.877 ( 0.000 0.304 -0.223) 0.377 13.636 ( 0.000 5.159 -4.742) 7.007 14.323 ( -0.000 -1.178 -4.190) 4.353 ======================= Grid point 133 (33/47) ======================= q-point: ( 0.40 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.773 ( -2.340 -1.416 11.465) 11.787 0.945 ( 0.841 3.279 6.200) 7.065 1.234 ( -1.505 -2.669 -3.304) 4.506 1.365 ( 1.815 0.877 -2.938) 3.563 1.408 ( -0.544 1.303 -0.045) 1.413 1.649 ( 1.296 1.972 4.966) 5.498 2.262 ( -2.093 8.905 10.550) 13.964 2.378 ( -3.151 6.862 12.041) 14.213 2.551 ( -3.395 13.563 2.727) 14.245 2.953 ( 2.334 1.664 13.735) 14.031 3.008 ( -1.341 1.925 14.308) 14.499 3.143 ( -4.749 3.056 8.123) 9.893 3.953 ( 0.367 -6.382 -1.941) 6.681 4.357 ( 6.708 4.689 -0.057) 8.185 4.550 ( 4.229 -0.174 4.063) 5.867 4.981 ( -4.553 0.926 2.308) 5.188 5.005 ( -5.786 1.416 2.084) 6.311 5.150 ( -3.038 0.208 0.444) 3.077 5.372 ( 1.254 9.729 -6.231) 11.621 6.156 ( 9.146 -6.582 15.845) 19.443 6.532 ( -12.474 8.637 -7.088) 16.747 7.772 ( -0.976 -9.275 4.120) 10.196 8.160 ( 8.143 9.094 7.569) 14.364 9.729 ( -4.133 -5.786 -10.192) 12.428 10.353 ( -3.049 14.888 -0.739) 15.215 10.923 ( 0.852 -4.319 17.746) 18.284 12.535 ( 0.142 -9.337 0.737) 9.367 12.831 ( 8.035 0.703 0.160) 8.067 13.679 ( -4.907 4.810 -3.162) 7.564 14.238 ( -0.071 -2.490 -6.399) 6.867 ======================= Grid point 134 (34/47) ======================= q-point: ( 0.50 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.914 ( -2.638 0.807 7.040) 7.561 1.021 ( 0.547 1.096 2.934) 3.180 1.200 ( -2.690 -1.617 -2.173) 3.818 1.312 ( 1.676 0.550 -3.496) 3.915 1.446 ( -0.279 2.899 1.904) 3.480 1.637 ( 4.152 -2.908 0.949) 5.157 2.516 ( -1.597 9.295 7.945) 12.332 2.616 ( -2.901 3.631 10.001) 11.028 2.762 ( -1.717 12.150 0.795) 12.296 3.030 ( 1.626 -4.480 4.626) 6.641 3.158 ( 0.280 -2.143 10.141) 10.369 3.337 ( -5.406 2.584 6.306) 8.698 3.897 ( 2.328 -0.535 2.088) 3.173 4.292 ( 8.113 3.932 -2.237) 9.288 4.485 ( 7.935 -4.814 4.651) 10.381 5.087 ( -6.399 -0.205 1.442) 6.563 5.116 ( -10.121 -0.949 -1.059) 10.220 5.227 ( -0.652 5.110 0.906) 5.230 5.388 ( 0.500 7.288 -5.355) 9.057 6.107 ( 10.100 -5.743 9.875) 15.248 6.684 ( -13.386 4.514 -8.527) 16.501 7.735 ( 0.439 -6.058 4.374) 7.485 8.271 ( 12.517 8.233 13.315) 20.044 9.593 ( -7.183 -5.309 -11.780) 14.783 10.572 ( -4.598 14.279 -1.010) 15.035 10.991 ( 2.285 -8.820 9.997) 13.526 12.487 ( 0.140 -4.769 5.901) 7.588 12.723 ( 11.789 0.833 1.004) 11.861 13.783 ( -6.660 4.560 -1.121) 8.149 14.117 ( -1.137 -3.588 -8.552) 9.344 ======================= Grid point 135 (35/47) ======================= q-point: (-0.40 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.006 ( 0.986 -0.000 0.986) 1.395 1.016 ( 1.086 0.000 1.086) 1.536 1.202 ( -1.895 0.000 -1.895) 2.680 1.275 ( -1.109 -0.000 -1.109) 1.568 1.516 ( 0.438 0.000 0.438) 0.619 1.556 ( 3.279 -0.000 3.279) 4.638 2.642 ( 2.339 0.000 2.339) 3.307 2.736 ( 4.739 -0.000 4.739) 6.702 2.880 ( 0.489 0.000 0.489) 0.691 2.963 ( -1.425 -0.000 -1.425) 2.015 3.206 ( 3.647 0.000 3.647) 5.158 3.431 ( 1.245 0.000 1.245) 1.761 3.900 ( 4.166 0.000 4.166) 5.892 4.252 ( 1.693 0.000 1.693) 2.394 4.420 ( 7.294 -0.000 7.294) 10.315 5.128 ( -3.753 0.000 -3.753) 5.308 5.195 ( -4.051 0.000 -4.051) 5.728 5.243 ( -2.937 -0.000 -2.937) 4.154 5.412 ( -0.325 -0.000 -0.325) 0.459 6.062 ( 9.189 0.000 9.189) 12.995 6.740 ( -11.493 0.000 -11.493) 16.254 7.722 ( 2.827 0.000 2.827) 3.998 8.334 ( 15.045 0.000 15.045) 21.277 9.526 ( -10.711 0.000 -10.711) 15.148 10.711 ( -3.424 0.000 -3.424) 4.843 10.953 ( 4.662 -0.000 4.662) 6.593 12.520 ( 4.479 -0.000 4.479) 6.335 12.638 ( 7.157 0.000 7.157) 10.121 13.875 ( -1.858 -0.000 -1.858) 2.628 14.019 ( -7.312 0.000 -7.312) 10.341 ======================= Grid point 144 (36/47) ======================= q-point: ( 0.40 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.930 ( 0.000 -3.183 9.130) 9.669 0.993 ( 0.000 1.267 5.467) 5.612 1.216 ( -0.000 -2.280 -3.423) 4.113 1.332 ( -0.000 0.892 -3.716) 3.821 1.351 ( 0.000 2.966 -2.574) 3.927 1.745 ( 0.000 -1.785 9.999) 10.157 2.275 ( 0.000 5.995 6.876) 9.123 2.411 ( 0.000 6.758 11.960) 13.737 2.446 ( 0.000 10.044 7.898) 12.777 3.090 ( 0.000 -0.769 8.493) 8.528 3.197 ( 0.000 1.894 19.074) 19.167 3.214 ( 0.000 0.363 11.736) 11.742 4.035 ( -0.000 -10.245 -1.714) 10.388 4.349 ( 0.000 4.783 -1.037) 4.894 4.568 ( 0.000 4.480 2.541) 5.150 4.976 ( 0.000 0.861 1.444) 1.681 4.982 ( 0.000 1.174 2.347) 2.624 5.147 ( 0.000 -0.870 1.277) 1.545 5.228 ( 0.000 4.749 -3.253) 5.757 6.169 ( -0.000 10.899 -11.782) 16.050 6.594 ( 0.000 -10.436 21.134) 23.570 7.918 ( -0.000 -7.346 3.321) 8.062 8.152 ( 0.000 10.192 4.055) 10.968 9.660 ( -0.000 -4.809 -8.262) 9.559 10.160 ( 0.000 11.644 -0.542) 11.657 11.232 ( 0.000 -6.699 20.815) 21.867 12.683 ( -0.000 -10.381 2.560) 10.692 12.872 ( 0.000 0.918 -0.188) 0.937 13.506 ( 0.000 8.366 -5.911) 10.244 14.176 ( -0.000 -1.620 -7.939) 8.103 ======================= Grid point 145 (37/47) ======================= q-point: ( 0.50 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.998 ( 0.454 -1.385 6.967) 7.118 1.054 ( -0.002 0.185 3.163) 3.168 1.169 ( -1.210 -1.125 -1.877) 2.501 1.279 ( 1.829 0.836 -3.934) 4.418 1.386 ( -2.210 4.401 -1.575) 5.171 1.767 ( 3.007 -5.780 4.842) 8.118 2.456 ( -2.143 10.656 4.511) 11.768 2.612 ( -0.780 5.750 6.624) 8.806 2.685 ( -3.484 8.058 8.926) 12.520 3.142 ( 0.472 -2.219 3.309) 4.012 3.283 ( -0.913 -8.692 5.786) 10.481 3.452 ( 0.700 2.326 17.906) 18.070 3.950 ( 0.336 -1.717 1.411) 2.247 4.316 ( 9.689 5.483 -3.301) 11.612 4.622 ( -1.125 -2.086 1.784) 2.966 5.017 ( -4.193 0.387 -0.218) 4.217 5.048 ( -4.246 -0.014 2.326) 4.842 5.172 ( 1.996 3.260 -1.323) 4.045 5.260 ( -2.983 4.570 -0.305) 5.466 6.175 ( 0.641 10.831 -9.414) 14.364 6.644 ( -0.309 -13.237 11.953) 17.837 7.875 ( 1.863 -5.779 3.781) 7.153 8.363 ( 0.985 13.013 8.747) 15.711 9.484 ( -1.228 -7.952 -9.569) 12.502 10.334 ( -3.584 14.310 -0.753) 14.771 11.292 ( 3.123 -13.330 11.963) 18.181 12.651 ( 0.399 -5.950 8.865) 10.684 12.839 ( 7.363 1.398 0.740) 7.531 13.583 ( -6.666 8.357 -5.050) 11.823 14.043 ( 0.113 -3.143 -9.331) 9.846 ======================= Grid point 146 (38/47) ======================= q-point: ( 0.60 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.044 ( 1.070 -0.105 3.469) 3.632 1.058 ( 2.527 -1.156 0.708) 2.867 1.166 ( -0.282 0.517 -1.434) 1.550 1.239 ( -1.391 0.499 -1.623) 2.195 1.468 ( -3.137 4.736 0.039) 5.681 1.681 ( 4.526 -6.358 2.418) 8.171 2.670 ( -1.478 9.073 4.312) 10.153 2.723 ( -0.748 6.420 0.817) 6.515 2.875 ( 0.957 1.946 7.019) 7.346 3.077 ( -0.736 -12.192 0.038) 12.214 3.208 ( -2.285 -5.821 -3.055) 6.960 3.599 ( 11.229 1.416 11.365) 16.039 3.986 ( 1.880 1.405 4.103) 4.726 4.268 ( 2.251 4.569 0.996) 5.190 4.595 ( 4.019 -3.304 3.772) 6.426 5.047 ( -2.706 0.439 -3.234) 4.240 5.082 ( -0.588 0.192 -5.695) 5.728 5.192 ( -6.561 -0.551 2.253) 6.959 5.365 ( -3.080 3.122 0.179) 4.389 6.182 ( 5.190 9.219 -2.857) 10.958 6.605 ( -3.727 -10.522 2.013) 11.343 7.821 ( 5.453 -2.004 2.496) 6.323 8.611 ( 3.306 6.536 14.319) 16.084 9.292 ( -4.500 -5.022 -12.906) 14.561 10.544 ( -5.376 11.939 -0.993) 13.131 11.159 ( 5.813 -13.378 4.128) 15.159 12.666 ( 8.184 -1.311 4.402) 9.385 12.810 ( 3.920 -1.013 9.081) 9.943 13.734 ( -10.339 8.213 -3.897) 13.767 13.885 ( -0.102 -4.365 -8.828) 9.849 ======================= Grid point 147 (39/47) ======================= q-point: (-0.30 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.987 ( 6.761 -0.800 -0.610) 6.836 1.055 ( 1.336 -0.018 0.766) 1.540 1.147 ( -0.198 0.649 -1.707) 1.837 1.282 ( -3.563 0.700 0.736) 3.705 1.507 ( -0.278 -4.218 -0.313) 4.239 1.644 ( 1.088 3.193 2.464) 4.177 2.681 ( 5.521 -2.507 1.101) 6.162 2.776 ( 7.213 -11.320 -0.529) 13.433 2.912 ( -1.046 7.378 1.295) 7.563 2.946 ( -1.037 -8.370 0.256) 8.438 3.177 ( -2.142 1.644 -2.678) 3.803 3.483 ( 19.029 -0.080 1.253) 19.071 3.987 ( 3.937 -2.534 1.986) 5.086 4.393 ( -3.676 1.957 8.965) 9.885 4.570 ( 2.805 -0.782 2.327) 3.728 4.991 ( 1.335 1.507 -6.320) 6.632 5.031 ( 0.468 0.550 -3.938) 4.004 5.287 ( -4.990 -4.899 3.127) 7.660 5.374 ( -3.816 -3.154 -3.127) 5.856 6.228 ( 7.961 10.681 4.105) 13.940 6.533 ( -5.909 -8.446 -4.952) 11.436 7.766 ( 7.093 2.342 0.884) 7.522 8.671 ( 9.872 -11.093 10.929) 18.438 9.263 ( -11.243 9.102 -9.326) 17.212 10.651 ( -4.515 -5.575 -1.317) 7.294 11.020 ( 8.263 2.795 1.264) 8.814 12.562 ( 10.855 1.122 0.500) 10.924 12.885 ( 1.286 -2.327 8.863) 9.253 13.742 ( -1.876 -4.756 -6.665) 8.400 13.924 ( -9.923 6.976 -0.971) 12.169 ======================= Grid point 148 (40/47) ======================= q-point: (-0.20 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.878 ( 9.607 0.164 -0.000) 9.609 1.027 ( 2.901 -1.312 -0.000) 3.184 1.164 ( -1.940 1.841 0.000) 2.674 1.338 ( -3.322 0.565 0.000) 3.370 1.442 ( 0.232 -4.468 0.000) 4.474 1.695 ( 1.503 2.647 -0.000) 3.044 2.508 ( 9.703 -12.584 0.000) 15.890 2.557 ( 8.998 -5.114 -0.000) 10.350 2.743 ( 3.233 -14.476 0.000) 14.832 3.051 ( 2.537 5.732 -0.000) 6.268 3.183 ( 2.234 0.376 -0.000) 2.266 3.236 ( 19.921 -1.153 -0.000) 19.954 3.921 ( 2.682 -0.608 -0.000) 2.750 4.489 ( 0.872 -6.147 0.000) 6.209 4.568 ( -1.633 3.710 -0.000) 4.053 4.961 ( 1.760 2.503 -0.000) 3.060 4.985 ( 1.799 -0.048 -0.000) 1.800 5.212 ( 4.113 -5.589 0.000) 6.940 5.390 ( -9.012 -7.422 0.000) 11.675 6.300 ( 13.314 12.696 -0.000) 18.397 6.448 ( -8.758 -10.660 0.000) 13.796 7.738 ( 6.242 5.999 -0.000) 8.657 8.451 ( 9.187 -13.869 0.000) 16.636 9.477 ( -10.919 10.215 0.000) 14.952 10.517 ( -1.409 -16.558 0.000) 16.618 11.018 ( 11.869 10.308 -0.000) 15.720 12.489 ( 6.274 4.662 -0.000) 7.817 12.904 ( 0.732 -1.735 0.000) 1.883 13.669 ( -2.531 -4.882 0.000) 5.500 14.103 ( -8.657 4.854 0.000) 9.925 ======================= Grid point 155 (41/47) ======================= q-point: ( 0.50 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.087 ( 0.000 -0.436 4.506) 4.527 1.088 ( 0.000 -0.225 2.825) 2.834 1.152 ( -0.000 -0.570 -1.737) 1.828 1.239 ( -0.000 0.502 -3.790) 3.823 1.282 ( 0.000 4.244 -2.873) 5.125 1.943 ( -0.000 -8.123 6.136) 10.180 2.363 ( 0.000 7.417 1.802) 7.633 2.648 ( 0.000 6.787 6.852) 9.644 2.648 ( 0.000 5.348 7.154) 8.932 3.199 ( -0.000 -2.403 1.710) 2.949 3.495 ( 0.000 -9.802 10.398) 14.289 3.632 ( 0.000 4.343 17.112) 17.654 3.981 ( -0.000 -5.140 -3.003) 5.953 4.254 ( -0.000 6.186 -7.226) 9.512 4.598 ( 0.000 2.170 0.462) 2.218 4.988 ( -0.000 -0.228 -0.225) 0.320 5.045 ( 0.000 3.056 2.706) 4.082 5.191 ( 0.000 0.495 1.682) 1.753 5.196 ( 0.000 0.181 0.247) 0.306 5.921 ( 0.000 10.093 -8.045) 12.907 6.988 ( -0.000 -15.925 11.125) 19.426 7.983 ( -0.000 -3.294 1.947) 3.826 8.246 ( 0.000 14.970 3.364) 15.343 9.499 ( -0.000 -7.757 -4.811) 9.128 10.151 ( 0.000 10.820 -0.265) 10.823 11.641 ( -0.000 -16.007 12.035) 20.027 12.822 ( 0.000 -2.404 9.455) 9.756 12.868 ( 0.000 1.463 -0.096) 1.466 13.346 ( 0.000 9.176 -7.969) 12.153 13.971 ( -0.000 -2.182 -8.062) 8.352 ======================= Grid point 156 (42/47) ======================= q-point: ( 0.60 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.101 ( 1.791 -0.542 2.053) 2.777 1.114 ( 1.667 -0.657 1.762) 2.513 1.149 ( 0.690 0.736 -0.394) 1.083 1.196 ( -0.934 0.364 -2.276) 2.487 1.347 ( -4.102 5.976 -1.301) 7.364 1.859 ( 3.488 -9.682 2.290) 10.543 2.507 ( -2.797 11.169 0.712) 11.536 2.734 ( 2.799 4.327 2.933) 5.930 2.855 ( -6.299 6.671 4.240) 10.107 3.150 ( 1.746 -5.088 -1.156) 5.502 3.374 ( -0.678 -20.316 1.931) 20.419 3.849 ( 8.794 3.880 13.599) 16.653 3.990 ( -0.988 3.872 1.190) 4.170 4.194 ( 3.984 9.027 -6.758) 11.960 4.636 ( -4.922 -2.768 -0.248) 5.652 4.987 ( -3.071 -1.297 -1.276) 3.570 5.096 ( 3.749 -1.579 1.423) 4.310 5.149 ( -0.243 2.651 0.152) 2.666 5.286 ( -5.955 1.465 0.545) 6.157 5.992 ( 0.205 13.758 -4.383) 14.441 6.850 ( 2.450 -17.939 4.451) 18.645 7.938 ( 5.551 -1.858 1.365) 6.010 8.533 ( -7.423 16.329 4.374) 18.462 9.307 ( 3.351 -11.915 -4.344) 13.117 10.321 ( -3.894 13.440 -0.297) 13.996 11.474 ( 4.804 -19.626 3.477) 20.502 12.814 ( 9.543 1.304 1.218) 9.708 12.971 ( -0.678 -2.168 11.286) 11.513 13.415 ( -9.576 10.562 -8.669) 16.685 13.856 ( 0.460 -3.151 -4.636) 5.624 ======================= Grid point 157 (43/47) ======================= q-point: (-0.30 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.072 ( 5.963 -0.607 -0.000) 5.994 1.082 ( 1.965 -0.380 -0.000) 2.002 1.131 ( 0.028 0.250 -0.000) 0.252 1.233 ( -3.415 1.053 0.000) 3.574 1.465 ( -4.689 4.547 0.000) 6.531 1.717 ( 4.291 -6.859 0.000) 8.091 2.706 ( -4.327 13.700 -0.000) 14.367 2.748 ( 3.740 1.502 -0.000) 4.031 2.999 ( 5.283 -10.620 0.000) 11.861 3.046 ( -6.652 5.804 0.000) 8.828 3.149 ( -0.541 -18.387 0.000) 18.395 3.741 ( 21.057 0.874 -0.000) 21.075 4.042 ( 0.532 1.002 -0.000) 1.135 4.315 ( -3.930 10.445 -0.000) 11.160 4.626 ( -2.501 -5.706 0.000) 6.231 4.999 ( -1.939 -0.679 0.000) 2.055 4.999 ( 6.543 -0.346 -0.000) 6.552 5.244 ( -8.699 0.020 0.000) 8.699 5.347 ( -3.402 -1.494 0.000) 3.715 6.128 ( 3.223 15.925 -0.000) 16.248 6.648 ( 0.174 -16.112 0.000) 16.113 7.851 ( 7.920 0.042 -0.000) 7.920 8.884 ( -11.571 15.665 -0.000) 19.475 9.037 ( 7.900 -15.068 0.000) 17.013 10.531 ( -5.756 10.776 -0.000) 12.217 11.205 ( 7.061 -14.559 0.000) 16.181 12.699 ( 12.282 0.868 -0.000) 12.313 12.997 ( 1.550 -3.501 0.000) 3.829 13.616 ( -12.277 6.566 0.000) 13.922 13.797 ( -0.765 -0.815 0.000) 1.117 ======================= Grid point 166 (44/47) ======================= q-point: (-0.40 -0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.125 ( 0.000 0.212 0.000) 0.212 1.146 ( -0.000 -0.192 0.000) 0.192 1.150 ( 0.000 0.167 0.000) 0.167 1.172 ( -0.000 -0.118 -0.000) 0.118 1.235 ( 0.000 4.992 -0.000) 4.992 2.020 ( -0.000 -9.833 0.000) 9.833 2.384 ( 0.000 7.253 0.000) 7.253 2.732 ( 0.000 6.130 0.000) 6.130 2.736 ( 0.000 5.126 0.000) 5.126 3.212 ( -0.000 -3.707 0.000) 3.707 3.646 ( -0.000 -21.486 0.000) 21.486 3.923 ( 0.000 5.177 0.000) 5.177 3.980 ( 0.000 9.924 -0.000) 9.924 4.025 ( 0.000 2.709 0.000) 2.709 4.603 ( 0.000 1.555 0.000) 1.555 4.984 ( -0.000 -2.195 0.000) 2.195 5.086 ( 0.000 4.738 0.000) 4.738 5.205 ( -0.000 -0.526 0.000) 0.526 5.210 ( -0.000 -0.255 0.000) 0.255 5.820 ( 0.000 9.618 0.000) 9.618 7.120 ( -0.000 -17.974 0.000) 17.974 8.007 ( -0.000 -1.520 0.000) 1.520 8.291 ( 0.000 16.834 0.000) 16.834 9.441 ( -0.000 -9.228 0.000) 9.228 10.148 ( 0.000 10.518 0.000) 10.518 11.784 ( -0.000 -21.139 0.000) 21.139 12.867 ( 0.000 1.684 0.000) 1.684 13.095 ( 0.000 14.559 -0.000) 14.559 13.108 ( -0.000 -3.094 0.000) 3.094 13.861 ( -0.000 -2.081 0.000) 2.081 ======================= Grid point 262 (45/47) ======================= q-point: ( 0.60 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.073 ( -0.000 -0.527 6.296) 6.318 1.082 ( 0.000 -0.237 2.101) 2.115 1.139 ( -0.000 -0.426 -0.268) 0.504 1.246 ( 0.000 -0.065 -4.103) 4.104 1.420 ( -0.000 6.501 -1.837) 6.756 1.743 ( -0.000 -7.438 2.264) 7.775 2.638 ( -0.000 15.217 1.913) 15.337 2.745 ( 0.000 2.118 6.359) 6.702 2.851 ( -0.000 9.647 4.766) 10.760 3.077 ( -0.000 -13.538 -0.183) 13.539 3.174 ( -0.000 -7.904 -2.098) 8.177 3.725 ( -0.000 2.532 20.059) 20.218 4.004 ( 0.000 3.449 3.123) 4.653 4.444 ( -0.000 8.724 -5.275) 10.195 4.532 ( 0.000 -6.772 -0.995) 6.844 4.988 ( -0.000 0.259 -2.639) 2.651 5.038 ( 0.000 -2.598 4.906) 5.551 5.213 ( -0.000 1.393 -3.671) 3.926 5.268 ( 0.000 4.550 -0.387) 4.566 6.250 ( 0.000 16.272 -6.450) 17.504 6.559 ( 0.000 -18.887 7.575) 20.349 7.896 ( -0.000 -3.322 5.806) 6.689 8.643 ( -0.000 17.239 6.169) 18.310 9.239 ( 0.000 -13.462 -8.054) 15.687 10.479 ( -0.000 14.012 -1.398) 14.082 11.227 ( -0.000 -15.365 5.363) 16.275 12.751 ( -0.000 -3.034 14.333) 14.650 12.920 ( -0.000 2.806 0.539) 2.857 13.564 ( 0.000 7.677 -7.176) 10.509 13.885 ( 0.000 -5.035 -7.830) 9.309 ======================= Grid point 263 (46/47) ======================= q-point: (-0.30 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.095 ( 2.064 0.000 2.064) 2.919 1.105 ( 2.420 0.000 2.420) 3.422 1.158 ( -0.121 0.000 -0.121) 0.172 1.201 ( -1.899 0.000 -1.899) 2.685 1.463 ( -1.992 0.000 -1.992) 2.817 1.695 ( 1.799 -0.000 1.799) 2.544 2.793 ( 3.434 -0.000 3.434) 4.857 2.851 ( 0.483 0.000 0.483) 0.683 2.873 ( -1.220 0.000 -1.220) 1.725 2.985 ( 2.343 0.000 2.343) 3.313 3.078 ( -4.245 -0.000 -4.245) 6.003 3.901 ( 12.123 0.000 12.123) 17.145 4.051 ( 1.262 0.000 1.262) 1.784 4.365 ( 2.981 0.000 2.981) 4.216 4.547 ( -6.154 -0.000 -6.154) 8.703 4.969 ( -3.314 0.000 -3.314) 4.687 5.070 ( 3.272 -0.000 3.272) 4.627 5.174 ( 0.204 -0.000 0.204) 0.289 5.307 ( -4.270 0.000 -4.270) 6.038 6.368 ( 3.177 -0.000 3.177) 4.493 6.430 ( -2.214 0.000 -2.214) 3.131 7.914 ( 3.946 0.000 3.946) 5.580 8.862 ( 6.027 0.000 6.027) 8.524 9.031 ( -7.466 0.000 -7.466) 10.558 10.573 ( -1.763 0.000 -1.763) 2.493 11.144 ( 2.382 -0.000 2.382) 3.369 12.845 ( 7.976 0.000 7.976) 11.280 12.925 ( 3.629 -0.000 3.629) 5.132 13.580 ( -9.331 -0.000 -9.331) 13.196 13.788 ( -1.282 0.000 -1.282) 1.813 ======================= Grid point 274 (47/47) ======================= q-point: (-0.30 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.132 ( 0.000 0.335 0.000) 0.335 1.140 ( -0.000 -0.323 0.000) 0.323 1.157 ( 0.000 0.380 0.000) 0.380 1.166 ( -0.000 -0.330 -0.000) 0.330 1.387 ( 0.000 6.372 0.000) 6.372 1.776 ( -0.000 -8.569 0.000) 8.569 2.655 ( 0.000 15.292 0.000) 15.292 2.834 ( 0.000 2.371 0.000) 2.371 2.913 ( 0.000 8.365 0.000) 8.365 3.059 ( -0.000 -12.347 0.000) 12.347 3.142 ( -0.000 -15.835 0.000) 15.835 4.042 ( 0.000 3.434 0.000) 3.434 4.089 ( 0.000 1.874 -0.000) 1.874 4.267 ( 0.000 12.580 0.000) 12.580 4.521 ( -0.000 -7.756 0.000) 7.756 4.932 ( -0.000 -1.559 0.000) 1.559 5.164 ( 0.000 1.663 0.000) 1.663 5.189 ( -0.000 -0.753 0.000) 0.753 5.199 ( -0.000 -0.466 -0.000) 0.466 6.172 ( 0.000 18.607 0.000) 18.607 6.650 ( -0.000 -20.481 0.000) 20.481 7.973 ( -0.000 -0.928 0.000) 0.928 8.720 ( 0.000 18.274 0.000) 18.274 9.135 ( -0.000 -15.732 0.000) 15.732 10.461 ( 0.000 12.724 0.000) 12.724 11.287 ( -0.000 -16.740 0.000) 16.740 12.927 ( 0.000 3.255 0.000) 3.255 13.017 ( -0.000 -4.106 0.000) 4.106 13.388 ( 0.000 8.073 0.000) 8.073 13.793 ( -0.000 -2.925 0.000) 2.925 =================== 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 3/30000 10.0 60.786 60.786 60.786 -0.000 -0.000 0.000 3/30000 20.0 16.919 16.919 16.919 -0.000 -0.000 0.000 3/30000 30.0 8.492 8.492 8.492 -0.000 -0.000 0.000 3/30000 40.0 5.529 5.529 5.529 -0.000 -0.000 0.000 3/30000 50.0 4.084 4.084 4.084 -0.000 -0.000 0.000 3/30000 60.0 3.235 3.235 3.235 -0.000 -0.000 0.000 3/30000 70.0 2.680 2.680 2.680 -0.000 -0.000 0.000 3/30000 80.0 2.291 2.291 2.291 -0.000 -0.000 0.000 3/30000 90.0 2.004 2.004 2.004 -0.000 -0.000 0.000 3/30000 100.0 1.785 1.785 1.785 -0.000 -0.000 0.000 3/30000 110.0 1.612 1.612 1.612 -0.000 -0.000 0.000 3/30000 120.0 1.472 1.472 1.472 -0.000 -0.000 0.000 3/30000 130.0 1.356 1.356 1.356 -0.000 -0.000 0.000 3/30000 140.0 1.259 1.259 1.259 -0.000 -0.000 0.000 3/30000 150.0 1.175 1.175 1.175 -0.000 -0.000 0.000 3/30000 160.0 1.102 1.102 1.102 -0.000 -0.000 0.000 3/30000 170.0 1.039 1.039 1.039 -0.000 -0.000 0.000 3/30000 180.0 0.983 0.983 0.983 -0.000 -0.000 0.000 3/30000 190.0 0.932 0.932 0.932 -0.000 -0.000 0.000 3/30000 200.0 0.887 0.887 0.887 -0.000 -0.000 0.000 3/30000 210.0 0.846 0.846 0.846 -0.000 -0.000 0.000 3/30000 220.0 0.809 0.809 0.809 -0.000 -0.000 0.000 3/30000 230.0 0.775 0.775 0.775 -0.000 -0.000 0.000 3/30000 240.0 0.744 0.744 0.744 -0.000 -0.000 0.000 3/30000 250.0 0.715 0.715 0.715 -0.000 -0.000 0.000 3/30000 260.0 0.689 0.689 0.689 -0.000 -0.000 0.000 3/30000 270.0 0.664 0.664 0.664 -0.000 -0.000 0.000 3/30000 280.0 0.641 0.641 0.641 -0.000 -0.000 0.000 3/30000 290.0 0.620 0.620 0.620 -0.000 -0.000 0.000 3/30000 300.0 0.599 0.599 0.599 -0.000 -0.000 0.000 3/30000 310.0 0.581 0.581 0.581 -0.000 -0.000 0.000 3/30000 320.0 0.563 0.563 0.563 -0.000 -0.000 0.000 3/30000 330.0 0.546 0.546 0.546 -0.000 -0.000 0.000 3/30000 340.0 0.531 0.531 0.531 -0.000 -0.000 0.000 3/30000 350.0 0.516 0.516 0.516 -0.000 -0.000 0.000 3/30000 360.0 0.502 0.502 0.502 -0.000 -0.000 0.000 3/30000 370.0 0.489 0.489 0.489 -0.000 -0.000 0.000 3/30000 380.0 0.476 0.476 0.476 -0.000 -0.000 0.000 3/30000 390.0 0.464 0.464 0.464 -0.000 -0.000 0.000 3/30000 400.0 0.453 0.453 0.453 -0.000 -0.000 0.000 3/30000 410.0 0.442 0.442 0.442 -0.000 -0.000 0.000 3/30000 420.0 0.432 0.432 0.432 -0.000 -0.000 0.000 3/30000 430.0 0.422 0.422 0.422 -0.000 -0.000 0.000 3/30000 440.0 0.413 0.413 0.413 -0.000 -0.000 0.000 3/30000 450.0 0.404 0.404 0.404 -0.000 -0.000 0.000 3/30000 460.0 0.395 0.395 0.395 -0.000 -0.000 0.000 3/30000 470.0 0.387 0.387 0.387 -0.000 -0.000 0.000 3/30000 480.0 0.379 0.379 0.379 -0.000 -0.000 0.000 3/30000 490.0 0.371 0.371 0.371 -0.000 -0.000 0.000 3/30000 500.0 0.364 0.364 0.364 -0.000 -0.000 0.000 3/30000 510.0 0.357 0.357 0.357 -0.000 -0.000 0.000 3/30000 520.0 0.350 0.350 0.350 -0.000 -0.000 0.000 3/30000 530.0 0.344 0.344 0.344 -0.000 -0.000 0.000 3/30000 540.0 0.337 0.337 0.337 -0.000 -0.000 0.000 3/30000 550.0 0.331 0.331 0.331 -0.000 -0.000 0.000 3/30000 560.0 0.325 0.325 0.325 -0.000 -0.000 0.000 3/30000 570.0 0.320 0.320 0.320 -0.000 -0.000 0.000 3/30000 580.0 0.314 0.314 0.314 -0.000 -0.000 0.000 3/30000 590.0 0.309 0.309 0.309 -0.000 -0.000 0.000 3/30000 600.0 0.304 0.304 0.304 -0.000 -0.000 0.000 3/30000 610.0 0.299 0.299 0.299 -0.000 -0.000 0.000 3/30000 620.0 0.294 0.294 0.294 -0.000 -0.000 0.000 3/30000 630.0 0.290 0.290 0.290 -0.000 -0.000 0.000 3/30000 640.0 0.285 0.285 0.285 -0.000 -0.000 0.000 3/30000 650.0 0.281 0.281 0.281 -0.000 -0.000 0.000 3/30000 660.0 0.277 0.277 0.277 -0.000 -0.000 0.000 3/30000 670.0 0.273 0.273 0.273 -0.000 -0.000 0.000 3/30000 680.0 0.269 0.269 0.269 -0.000 -0.000 0.000 3/30000 690.0 0.265 0.265 0.265 -0.000 -0.000 0.000 3/30000 700.0 0.261 0.261 0.261 -0.000 -0.000 0.000 3/30000 710.0 0.257 0.257 0.257 -0.000 -0.000 0.000 3/30000 720.0 0.254 0.254 0.254 -0.000 -0.000 0.000 3/30000 730.0 0.250 0.250 0.250 -0.000 -0.000 0.000 3/30000 740.0 0.247 0.247 0.247 -0.000 -0.000 0.000 3/30000 750.0 0.244 0.244 0.244 -0.000 -0.000 0.000 3/30000 760.0 0.241 0.241 0.241 -0.000 -0.000 0.000 3/30000 770.0 0.237 0.237 0.237 -0.000 -0.000 0.000 3/30000 780.0 0.234 0.234 0.234 -0.000 -0.000 0.000 3/30000 790.0 0.231 0.231 0.231 -0.000 -0.000 0.000 3/30000 800.0 0.229 0.229 0.229 -0.000 -0.000 0.000 3/30000 810.0 0.226 0.226 0.226 -0.000 -0.000 0.000 3/30000 820.0 0.223 0.223 0.223 -0.000 -0.000 0.000 3/30000 830.0 0.220 0.220 0.220 -0.000 -0.000 0.000 3/30000 840.0 0.218 0.218 0.218 -0.000 -0.000 0.000 3/30000 850.0 0.215 0.215 0.215 -0.000 -0.000 0.000 3/30000 860.0 0.213 0.213 0.213 -0.000 -0.000 0.000 3/30000 870.0 0.210 0.210 0.210 -0.000 -0.000 0.000 3/30000 880.0 0.208 0.208 0.208 -0.000 -0.000 0.000 3/30000 890.0 0.206 0.206 0.206 -0.000 -0.000 0.000 3/30000 900.0 0.203 0.203 0.203 -0.000 -0.000 0.000 3/30000 910.0 0.201 0.201 0.201 -0.000 -0.000 0.000 3/30000 920.0 0.199 0.199 0.199 -0.000 -0.000 0.000 3/30000 930.0 0.197 0.197 0.197 -0.000 -0.000 0.000 3/30000 940.0 0.195 0.195 0.195 -0.000 -0.000 0.000 3/30000 950.0 0.193 0.193 0.193 -0.000 -0.000 0.000 3/30000 960.0 0.191 0.191 0.191 -0.000 -0.000 0.000 3/30000 970.0 0.189 0.189 0.189 -0.000 -0.000 0.000 3/30000 980.0 0.187 0.187 0.187 -0.000 -0.000 0.000 3/30000 990.0 0.185 0.185 0.185 -0.000 -0.000 0.000 3/30000 1000.0 0.183 0.183 0.183 -0.000 -0.000 0.000 3/30000 Thermal conductivity related properties were written into "kappa-m101010.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:52:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|