----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 01:54:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.831834385000000 4.831834385000000 b 4.831834385000000 0.000000000000000 4.831834385000000 c 4.831834385000000 4.831834385000000 0.000000000000000 Atomic positions (fractional): *1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 *2 O 0.66105979979652 0.66105979979652 0.66105979979652 15.999 3 O 0.33894020020348 0.98317939938955 0.33894020020348 15.999 4 O 0.33894020020348 0.33894020020348 0.98317939938955 15.999 5 O 0.98317939938955 0.33894020020348 0.33894020020348 15.999 6 O 0.01682060061045 0.66105979979652 0.66105979979652 15.999 7 O 0.66105979979652 0.01682060061045 0.66105979979652 15.999 8 O 0.66105979979652 0.66105979979652 0.01682060061045 15.999 9 O 0.33894020020348 0.33894020020348 0.33894020020348 15.999 *10 Na 0.23615813064792 0.76384186935208 0.23615813064792 22.990 11 Na 0.76384186935208 0.23615813064792 0.23615813064792 22.990 12 Na 0.23615813064792 0.76384186935208 0.76384186935208 22.990 13 Na 0.76384186935208 0.76384186935208 0.23615813064792 22.990 14 Na 0.23615813064792 0.23615813064792 0.76384186935208 22.990 15 Na 0.76384186935208 0.23615813064792 0.76384186935208 22.990 *16 S 0.75000000000000 0.75000000000000 0.75000000000000 32.065 17 S 0.25000000000000 0.25000000000000 0.25000000000000 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.663668769999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.663668769999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.663668769999999 Atomic positions (fractional): *1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 1 *2 O 0.16105979979652 0.16105979979652 0.66105979979652 15.999 > 2 3 O 0.16105979979652 0.83894020020348 0.66105979979652 15.999 > 3 4 O 0.66105979979652 0.16105979979652 0.83894020020348 15.999 > 4 5 O 0.83894020020348 0.16105979979652 0.66105979979652 15.999 > 5 6 O 0.66105979979652 0.83894020020348 0.83894020020348 15.999 > 6 7 O 0.33894020020348 0.16105979979652 0.83894020020348 15.999 > 7 8 O 0.83894020020348 0.83894020020348 0.66105979979652 15.999 > 8 9 O 0.33894020020348 0.83894020020348 0.83894020020348 15.999 > 9 10 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 1 11 O 0.16105979979652 0.66105979979652 0.16105979979652 15.999 > 2 12 O 0.16105979979652 0.33894020020348 0.16105979979652 15.999 > 3 13 O 0.66105979979652 0.66105979979652 0.33894020020348 15.999 > 4 14 O 0.83894020020348 0.66105979979652 0.16105979979652 15.999 > 5 15 O 0.66105979979652 0.33894020020348 0.33894020020348 15.999 > 6 16 O 0.33894020020348 0.66105979979652 0.33894020020348 15.999 > 7 17 O 0.83894020020348 0.33894020020348 0.16105979979652 15.999 > 8 18 O 0.33894020020348 0.33894020020348 0.33894020020348 15.999 > 9 19 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 1 20 O 0.66105979979652 0.16105979979652 0.16105979979652 15.999 > 2 21 O 0.66105979979652 0.83894020020348 0.16105979979652 15.999 > 3 22 O 0.16105979979652 0.16105979979652 0.33894020020348 15.999 > 4 23 O 0.33894020020348 0.16105979979652 0.16105979979652 15.999 > 5 24 O 0.16105979979652 0.83894020020348 0.33894020020348 15.999 > 6 25 O 0.83894020020348 0.16105979979652 0.33894020020348 15.999 > 7 26 O 0.33894020020348 0.83894020020348 0.16105979979652 15.999 > 8 27 O 0.83894020020348 0.83894020020348 0.33894020020348 15.999 > 9 28 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 1 29 O 0.66105979979652 0.66105979979652 0.66105979979652 15.999 > 2 30 O 0.66105979979652 0.33894020020348 0.66105979979652 15.999 > 3 31 O 0.16105979979652 0.66105979979652 0.83894020020348 15.999 > 4 32 O 0.33894020020348 0.66105979979652 0.66105979979652 15.999 > 5 33 O 0.16105979979652 0.33894020020348 0.83894020020348 15.999 > 6 34 O 0.83894020020348 0.66105979979652 0.83894020020348 15.999 > 7 35 O 0.33894020020348 0.33894020020348 0.66105979979652 15.999 > 8 36 O 0.83894020020348 0.33894020020348 0.83894020020348 15.999 > 9 *37 Na 0.50000000000000 0.73615813064792 0.00000000000000 22.990 > 10 38 Na 0.23615813064792 0.00000000000000 0.00000000000000 22.990 > 11 39 Na 0.76384186935208 0.00000000000000 0.00000000000000 22.990 > 12 40 Na 0.00000000000000 0.00000000000000 0.76384186935208 22.990 > 13 41 Na 0.50000000000000 0.00000000000000 0.73615813064792 22.990 > 14 42 Na 0.50000000000000 0.26384186935208 0.00000000000000 22.990 > 15 43 Na 0.50000000000000 0.23615813064792 0.50000000000000 22.990 > 10 44 Na 0.23615813064792 0.50000000000000 0.50000000000000 22.990 > 11 45 Na 0.76384186935208 0.50000000000000 0.50000000000000 22.990 > 12 46 Na 0.00000000000000 0.50000000000000 0.26384186935208 22.990 > 13 47 Na 0.50000000000000 0.50000000000000 0.23615813064792 22.990 > 14 48 Na 0.50000000000000 0.76384186935208 0.50000000000000 22.990 > 15 49 Na 0.00000000000000 0.73615813064792 0.50000000000000 22.990 > 10 50 Na 0.73615813064792 0.00000000000000 0.50000000000000 22.990 > 11 51 Na 0.26384186935208 0.00000000000000 0.50000000000000 22.990 > 12 52 Na 0.50000000000000 0.00000000000000 0.26384186935208 22.990 > 13 53 Na 0.00000000000000 0.00000000000000 0.23615813064792 22.990 > 14 54 Na 0.00000000000000 0.26384186935208 0.50000000000000 22.990 > 15 55 Na 0.00000000000000 0.23615813064792 0.00000000000000 22.990 > 10 56 Na 0.73615813064792 0.50000000000000 0.00000000000000 22.990 > 11 57 Na 0.26384186935208 0.50000000000000 0.00000000000000 22.990 > 12 58 Na 0.50000000000000 0.50000000000000 0.76384186935208 22.990 > 13 59 Na 0.00000000000000 0.50000000000000 0.73615813064792 22.990 > 14 60 Na 0.00000000000000 0.76384186935208 0.00000000000000 22.990 > 15 *61 S 0.25000000000000 0.25000000000000 0.75000000000000 32.065 > 16 62 S 0.25000000000000 0.75000000000000 0.75000000000000 32.065 > 17 63 S 0.25000000000000 0.75000000000000 0.25000000000000 32.065 > 16 64 S 0.25000000000000 0.25000000000000 0.25000000000000 32.065 > 17 65 S 0.75000000000000 0.25000000000000 0.25000000000000 32.065 > 16 66 S 0.75000000000000 0.75000000000000 0.25000000000000 32.065 > 17 67 S 0.75000000000000 0.75000000000000 0.75000000000000 32.065 > 16 68 S 0.75000000000000 0.25000000000000 0.75000000000000 32.065 > 17 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.663668769999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.663668769999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.663668769999999 Atomic positions (fractional): *1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 1 *2 O 0.16105979979652 0.16105979979652 0.66105979979652 15.999 > 2 3 O 0.16105979979652 0.83894020020348 0.66105979979652 15.999 > 3 4 O 0.66105979979652 0.16105979979652 0.83894020020348 15.999 > 4 5 O 0.83894020020348 0.16105979979652 0.66105979979652 15.999 > 5 6 O 0.66105979979652 0.83894020020348 0.83894020020348 15.999 > 6 7 O 0.33894020020348 0.16105979979652 0.83894020020348 15.999 > 7 8 O 0.83894020020348 0.83894020020348 0.66105979979652 15.999 > 8 9 O 0.33894020020348 0.83894020020348 0.83894020020348 15.999 > 9 10 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 1 11 O 0.16105979979652 0.66105979979652 0.16105979979652 15.999 > 2 12 O 0.16105979979652 0.33894020020348 0.16105979979652 15.999 > 3 13 O 0.66105979979652 0.66105979979652 0.33894020020348 15.999 > 4 14 O 0.83894020020348 0.66105979979652 0.16105979979652 15.999 > 5 15 O 0.66105979979652 0.33894020020348 0.33894020020348 15.999 > 6 16 O 0.33894020020348 0.66105979979652 0.33894020020348 15.999 > 7 17 O 0.83894020020348 0.33894020020348 0.16105979979652 15.999 > 8 18 O 0.33894020020348 0.33894020020348 0.33894020020348 15.999 > 9 19 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 1 20 O 0.66105979979652 0.16105979979652 0.16105979979652 15.999 > 2 21 O 0.66105979979652 0.83894020020348 0.16105979979652 15.999 > 3 22 O 0.16105979979652 0.16105979979652 0.33894020020348 15.999 > 4 23 O 0.33894020020348 0.16105979979652 0.16105979979652 15.999 > 5 24 O 0.16105979979652 0.83894020020348 0.33894020020348 15.999 > 6 25 O 0.83894020020348 0.16105979979652 0.33894020020348 15.999 > 7 26 O 0.33894020020348 0.83894020020348 0.16105979979652 15.999 > 8 27 O 0.83894020020348 0.83894020020348 0.33894020020348 15.999 > 9 28 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 1 29 O 0.66105979979652 0.66105979979652 0.66105979979652 15.999 > 2 30 O 0.66105979979652 0.33894020020348 0.66105979979652 15.999 > 3 31 O 0.16105979979652 0.66105979979652 0.83894020020348 15.999 > 4 32 O 0.33894020020348 0.66105979979652 0.66105979979652 15.999 > 5 33 O 0.16105979979652 0.33894020020348 0.83894020020348 15.999 > 6 34 O 0.83894020020348 0.66105979979652 0.83894020020348 15.999 > 7 35 O 0.33894020020348 0.33894020020348 0.66105979979652 15.999 > 8 36 O 0.83894020020348 0.33894020020348 0.83894020020348 15.999 > 9 *37 Na 0.50000000000000 0.73615813064792 0.00000000000000 22.990 > 10 38 Na 0.23615813064792 0.00000000000000 0.00000000000000 22.990 > 11 39 Na 0.76384186935208 0.00000000000000 0.00000000000000 22.990 > 12 40 Na 0.00000000000000 0.00000000000000 0.76384186935208 22.990 > 13 41 Na 0.50000000000000 0.00000000000000 0.73615813064792 22.990 > 14 42 Na 0.50000000000000 0.26384186935208 0.00000000000000 22.990 > 15 43 Na 0.50000000000000 0.23615813064792 0.50000000000000 22.990 > 10 44 Na 0.23615813064792 0.50000000000000 0.50000000000000 22.990 > 11 45 Na 0.76384186935208 0.50000000000000 0.50000000000000 22.990 > 12 46 Na 0.00000000000000 0.50000000000000 0.26384186935208 22.990 > 13 47 Na 0.50000000000000 0.50000000000000 0.23615813064792 22.990 > 14 48 Na 0.50000000000000 0.76384186935208 0.50000000000000 22.990 > 15 49 Na 0.00000000000000 0.73615813064792 0.50000000000000 22.990 > 10 50 Na 0.73615813064792 0.00000000000000 0.50000000000000 22.990 > 11 51 Na 0.26384186935208 0.00000000000000 0.50000000000000 22.990 > 12 52 Na 0.50000000000000 0.00000000000000 0.26384186935208 22.990 > 13 53 Na 0.00000000000000 0.00000000000000 0.23615813064792 22.990 > 14 54 Na 0.00000000000000 0.26384186935208 0.50000000000000 22.990 > 15 55 Na 0.00000000000000 0.23615813064792 0.00000000000000 22.990 > 10 56 Na 0.73615813064792 0.50000000000000 0.00000000000000 22.990 > 11 57 Na 0.26384186935208 0.50000000000000 0.00000000000000 22.990 > 12 58 Na 0.50000000000000 0.50000000000000 0.76384186935208 22.990 > 13 59 Na 0.00000000000000 0.50000000000000 0.73615813064792 22.990 > 14 60 Na 0.00000000000000 0.76384186935208 0.00000000000000 22.990 > 15 *61 S 0.25000000000000 0.25000000000000 0.75000000000000 32.065 > 16 62 S 0.25000000000000 0.75000000000000 0.75000000000000 32.065 > 17 63 S 0.25000000000000 0.75000000000000 0.25000000000000 32.065 > 16 64 S 0.25000000000000 0.25000000000000 0.25000000000000 32.065 > 17 65 S 0.75000000000000 0.25000000000000 0.25000000000000 32.065 > 16 66 S 0.75000000000000 0.75000000000000 0.25000000000000 32.065 > 17 67 S 0.75000000000000 0.75000000000000 0.75000000000000 32.065 > 16 68 S 0.75000000000000 0.25000000000000 0.75000000000000 32.065 > 17 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.3441072 0.0000000 0.0000000 0.0000000 2.3441072 0.0000000 0.0000000 0.0000000 2.3441072 -------------------------- Born effective charges -------------------------- 1 O -1.5644528 0.0000000 0.0000000 0.0000000 -1.5644528 0.0000000 0.0000000 0.0000000 -1.5644528 2 O -1.3263327 -0.3200030 -0.3200030 -0.3200030 -1.3263327 -0.3200030 -0.3200030 -0.3200030 -1.3263327 3 O -1.3263327 0.3200030 -0.3200030 0.3200030 -1.3263327 0.3200030 -0.3200030 0.3200030 -1.3263327 4 O -1.3263327 -0.3200030 0.3200030 -0.3200030 -1.3263327 0.3200030 0.3200030 0.3200030 -1.3263327 5 O -1.3263327 0.3200030 0.3200030 0.3200030 -1.3263327 -0.3200030 0.3200030 -0.3200030 -1.3263327 6 O -1.3263327 0.3200030 0.3200030 0.3200030 -1.3263327 -0.3200030 0.3200030 -0.3200030 -1.3263327 7 O -1.3263327 0.3200030 -0.3200030 0.3200030 -1.3263327 0.3200030 -0.3200030 0.3200030 -1.3263327 8 O -1.3263327 -0.3200030 0.3200030 -0.3200030 -1.3263327 0.3200030 0.3200030 0.3200030 -1.3263327 9 O -1.3263327 -0.3200030 -0.3200030 -0.3200030 -1.3263327 -0.3200030 -0.3200030 -0.3200030 -1.3263327 10 Na 1.1300051 0.0000000 0.0000000 0.0000000 0.8404217 0.0000000 0.0000000 0.0000000 1.1300051 11 Na 0.8404217 0.0000000 0.0000000 0.0000000 1.1300051 0.0000000 0.0000000 0.0000000 1.1300051 12 Na 0.8404217 0.0000000 0.0000000 0.0000000 1.1300051 0.0000000 0.0000000 0.0000000 1.1300051 13 Na 1.1300051 0.0000000 0.0000000 0.0000000 1.1300051 0.0000000 0.0000000 0.0000000 0.8404217 14 Na 1.1300051 0.0000000 0.0000000 0.0000000 1.1300051 0.0000000 0.0000000 0.0000000 0.8404217 15 Na 1.1300051 0.0000000 0.0000000 0.0000000 0.8404217 0.0000000 0.0000000 0.0000000 1.1300051 16 S 2.9871255 0.0000000 0.0000000 0.0000000 2.9871255 0.0000000 0.0000000 0.0000000 2.9871255 17 S 2.9871255 0.0000000 0.0000000 0.0000000 2.9871255 0.0000000 0.0000000 0.0000000 2.9871255 ---------------------------------------------------------------------------- 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: 204/204 Permutation basis: 6810/6810 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 154 Number of blocks in projector: 154 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: 85 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 69 Use standard eigh solver. Tree of FC basis block matrices: - (154, 148), data: False |-- (69, 68), data: True |-- (85, 80), data: True ----- Solver_atoms: 1 -- 68 / 68 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 80 / 80 - Time: 0.040 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.042 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 204/204 Permutation basis: 6810/6810 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 154 Number of blocks in projector: 154 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: 85 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 69 Use standard eigh solver. Tree of FC basis block matrices: - (154, 148), data: False |-- (69, 68), data: True |-- (85, 80), 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 2026-01-08 01:54:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 01:54:22]------------------------- 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 4.831834385000000 4.831834385000000 b 4.831834385000000 0.000000000000000 4.831834385000000 c 4.831834385000000 4.831834385000000 0.000000000000000 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 2 O 0.66105979979652 0.66105979979652 0.66105979979652 15.999 3 O 0.33894020020348 0.98317939938955 0.33894020020348 15.999 4 O 0.33894020020348 0.33894020020348 0.98317939938955 15.999 5 O 0.98317939938955 0.33894020020348 0.33894020020348 15.999 6 O 0.01682060061045 0.66105979979652 0.66105979979652 15.999 7 O 0.66105979979652 0.01682060061045 0.66105979979652 15.999 8 O 0.66105979979652 0.66105979979652 0.01682060061045 15.999 9 O 0.33894020020348 0.33894020020348 0.33894020020348 15.999 10 Na 0.23615813064792 0.76384186935208 0.23615813064792 22.990 11 Na 0.76384186935208 0.23615813064792 0.23615813064792 22.990 12 Na 0.23615813064792 0.76384186935208 0.76384186935208 22.990 13 Na 0.76384186935208 0.76384186935208 0.23615813064792 22.990 14 Na 0.23615813064792 0.23615813064792 0.76384186935208 22.990 15 Na 0.76384186935208 0.23615813064792 0.76384186935208 22.990 16 S 0.75000000000000 0.75000000000000 0.75000000000000 32.065 17 S 0.25000000000000 0.25000000000000 0.25000000000000 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.663668769999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.663668769999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.663668769999999 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.16105979979652 0.16105979979652 0.66105979979652 15.999 > 2 3 O 0.16105979979652 0.83894020020348 0.66105979979652 15.999 > 3 4 O 0.66105979979652 0.16105979979652 0.83894020020348 15.999 > 4 5 O 0.83894020020348 0.16105979979652 0.66105979979652 15.999 > 5 6 O 0.66105979979652 0.83894020020348 0.83894020020348 15.999 > 6 7 O 0.33894020020348 0.16105979979652 0.83894020020348 15.999 > 7 8 O 0.83894020020348 0.83894020020348 0.66105979979652 15.999 > 8 9 O 0.33894020020348 0.83894020020348 0.83894020020348 15.999 > 9 10 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 1 11 O 0.16105979979652 0.66105979979652 0.16105979979652 15.999 > 2 12 O 0.16105979979652 0.33894020020348 0.16105979979652 15.999 > 3 13 O 0.66105979979652 0.66105979979652 0.33894020020348 15.999 > 4 14 O 0.83894020020348 0.66105979979652 0.16105979979652 15.999 > 5 15 O 0.66105979979652 0.33894020020348 0.33894020020348 15.999 > 6 16 O 0.33894020020348 0.66105979979652 0.33894020020348 15.999 > 7 17 O 0.83894020020348 0.33894020020348 0.16105979979652 15.999 > 8 18 O 0.33894020020348 0.33894020020348 0.33894020020348 15.999 > 9 19 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 1 20 O 0.66105979979652 0.16105979979652 0.16105979979652 15.999 > 2 21 O 0.66105979979652 0.83894020020348 0.16105979979652 15.999 > 3 22 O 0.16105979979652 0.16105979979652 0.33894020020348 15.999 > 4 23 O 0.33894020020348 0.16105979979652 0.16105979979652 15.999 > 5 24 O 0.16105979979652 0.83894020020348 0.33894020020348 15.999 > 6 25 O 0.83894020020348 0.16105979979652 0.33894020020348 15.999 > 7 26 O 0.33894020020348 0.83894020020348 0.16105979979652 15.999 > 8 27 O 0.83894020020348 0.83894020020348 0.33894020020348 15.999 > 9 28 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 1 29 O 0.66105979979652 0.66105979979652 0.66105979979652 15.999 > 2 30 O 0.66105979979652 0.33894020020348 0.66105979979652 15.999 > 3 31 O 0.16105979979652 0.66105979979652 0.83894020020348 15.999 > 4 32 O 0.33894020020348 0.66105979979652 0.66105979979652 15.999 > 5 33 O 0.16105979979652 0.33894020020348 0.83894020020348 15.999 > 6 34 O 0.83894020020348 0.66105979979652 0.83894020020348 15.999 > 7 35 O 0.33894020020348 0.33894020020348 0.66105979979652 15.999 > 8 36 O 0.83894020020348 0.33894020020348 0.83894020020348 15.999 > 9 37 Na 0.50000000000000 0.73615813064792 0.00000000000000 22.990 > 37 38 Na 0.23615813064792 0.00000000000000 0.00000000000000 22.990 > 38 39 Na 0.76384186935208 0.00000000000000 0.00000000000000 22.990 > 39 40 Na 0.00000000000000 0.00000000000000 0.76384186935208 22.990 > 40 41 Na 0.50000000000000 0.00000000000000 0.73615813064792 22.990 > 41 42 Na 0.50000000000000 0.26384186935208 0.00000000000000 22.990 > 42 43 Na 0.50000000000000 0.23615813064792 0.50000000000000 22.990 > 37 44 Na 0.23615813064792 0.50000000000000 0.50000000000000 22.990 > 38 45 Na 0.76384186935208 0.50000000000000 0.50000000000000 22.990 > 39 46 Na 0.00000000000000 0.50000000000000 0.26384186935208 22.990 > 40 47 Na 0.50000000000000 0.50000000000000 0.23615813064792 22.990 > 41 48 Na 0.50000000000000 0.76384186935208 0.50000000000000 22.990 > 42 49 Na 0.00000000000000 0.73615813064792 0.50000000000000 22.990 > 37 50 Na 0.73615813064792 0.00000000000000 0.50000000000000 22.990 > 38 51 Na 0.26384186935208 0.00000000000000 0.50000000000000 22.990 > 39 52 Na 0.50000000000000 0.00000000000000 0.26384186935208 22.990 > 40 53 Na 0.00000000000000 0.00000000000000 0.23615813064792 22.990 > 41 54 Na 0.00000000000000 0.26384186935208 0.50000000000000 22.990 > 42 55 Na 0.00000000000000 0.23615813064792 0.00000000000000 22.990 > 37 56 Na 0.73615813064792 0.50000000000000 0.00000000000000 22.990 > 38 57 Na 0.26384186935208 0.50000000000000 0.00000000000000 22.990 > 39 58 Na 0.50000000000000 0.50000000000000 0.76384186935208 22.990 > 40 59 Na 0.00000000000000 0.50000000000000 0.73615813064792 22.990 > 41 60 Na 0.00000000000000 0.76384186935208 0.00000000000000 22.990 > 42 61 S 0.25000000000000 0.25000000000000 0.75000000000000 32.065 > 61 62 S 0.25000000000000 0.75000000000000 0.75000000000000 32.065 > 62 63 S 0.25000000000000 0.75000000000000 0.25000000000000 32.065 > 61 64 S 0.25000000000000 0.25000000000000 0.25000000000000 32.065 > 62 65 S 0.75000000000000 0.25000000000000 0.25000000000000 32.065 > 61 66 S 0.75000000000000 0.75000000000000 0.25000000000000 32.065 > 62 67 S 0.75000000000000 0.75000000000000 0.75000000000000 32.065 > 61 68 S 0.75000000000000 0.25000000000000 0.75000000000000 32.065 > 62 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.3441072 0.0000000 0.0000000 0.0000000 2.3441072 0.0000000 0.0000000 0.0000000 2.3441072 -------------------------- Born effective charges -------------------------- 1 O -1.5644528 0.0000000 0.0000000 0.0000000 -1.5644528 0.0000000 0.0000000 0.0000000 -1.5644528 2 O -1.3263327 -0.3200030 -0.3200030 -0.3200030 -1.3263327 -0.3200030 -0.3200030 -0.3200030 -1.3263327 3 O -1.3263327 0.3200030 -0.3200030 0.3200030 -1.3263327 0.3200030 -0.3200030 0.3200030 -1.3263327 4 O -1.3263327 -0.3200030 0.3200030 -0.3200030 -1.3263327 0.3200030 0.3200030 0.3200030 -1.3263327 5 O -1.3263327 0.3200030 0.3200030 0.3200030 -1.3263327 -0.3200030 0.3200030 -0.3200030 -1.3263327 6 O -1.3263327 0.3200030 0.3200030 0.3200030 -1.3263327 -0.3200030 0.3200030 -0.3200030 -1.3263327 7 O -1.3263327 0.3200030 -0.3200030 0.3200030 -1.3263327 0.3200030 -0.3200030 0.3200030 -1.3263327 8 O -1.3263327 -0.3200030 0.3200030 -0.3200030 -1.3263327 0.3200030 0.3200030 0.3200030 -1.3263327 9 O -1.3263327 -0.3200030 -0.3200030 -0.3200030 -1.3263327 -0.3200030 -0.3200030 -0.3200030 -1.3263327 10 Na 1.1300051 0.0000000 0.0000000 0.0000000 0.8404217 0.0000000 0.0000000 0.0000000 1.1300051 11 Na 0.8404217 0.0000000 0.0000000 0.0000000 1.1300051 0.0000000 0.0000000 0.0000000 1.1300051 12 Na 0.8404217 0.0000000 0.0000000 0.0000000 1.1300051 0.0000000 0.0000000 0.0000000 1.1300051 13 Na 1.1300051 0.0000000 0.0000000 0.0000000 1.1300051 0.0000000 0.0000000 0.0000000 0.8404217 14 Na 1.1300051 0.0000000 0.0000000 0.0000000 1.1300051 0.0000000 0.0000000 0.0000000 0.8404217 15 Na 1.1300051 0.0000000 0.0000000 0.0000000 0.8404217 0.0000000 0.0000000 0.0000000 1.1300051 16 S 2.9871255 0.0000000 0.0000000 0.0000000 2.9871255 0.0000000 0.0000000 0.0000000 2.9871255 17 S 2.9871255 0.0000000 0.0000000 0.0000000 2.9871255 0.0000000 0.0000000 0.0000000 2.9871255 ---------------------------------------------------------------------------- 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[ 2, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] Computing fc3[ 61, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000008 (xzy) -0.00000008 (xzy) -0.00000008 (xyz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 01:54:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 01:54:25]------------------------- 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 4.831834385000000 4.831834385000000 b 4.831834385000000 0.000000000000000 4.831834385000000 c 4.831834385000000 4.831834385000000 0.000000000000000 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 2 O 0.66105979979652 0.66105979979652 0.66105979979652 15.999 3 O 0.33894020020348 0.98317939938955 0.33894020020348 15.999 4 O 0.33894020020348 0.33894020020348 0.98317939938955 15.999 5 O 0.98317939938955 0.33894020020348 0.33894020020348 15.999 6 O 0.01682060061045 0.66105979979652 0.66105979979652 15.999 7 O 0.66105979979652 0.01682060061045 0.66105979979652 15.999 8 O 0.66105979979652 0.66105979979652 0.01682060061045 15.999 9 O 0.33894020020348 0.33894020020348 0.33894020020348 15.999 10 Na 0.23615813064792 0.76384186935208 0.23615813064792 22.990 11 Na 0.76384186935208 0.23615813064792 0.23615813064792 22.990 12 Na 0.23615813064792 0.76384186935208 0.76384186935208 22.990 13 Na 0.76384186935208 0.76384186935208 0.23615813064792 22.990 14 Na 0.23615813064792 0.23615813064792 0.76384186935208 22.990 15 Na 0.76384186935208 0.23615813064792 0.76384186935208 22.990 16 S 0.75000000000000 0.75000000000000 0.75000000000000 32.065 17 S 0.25000000000000 0.25000000000000 0.25000000000000 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.663668769999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.663668769999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.663668769999999 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.16105979979652 0.16105979979652 0.66105979979652 15.999 > 2 3 O 0.16105979979652 0.83894020020348 0.66105979979652 15.999 > 3 4 O 0.66105979979652 0.16105979979652 0.83894020020348 15.999 > 4 5 O 0.83894020020348 0.16105979979652 0.66105979979652 15.999 > 5 6 O 0.66105979979652 0.83894020020348 0.83894020020348 15.999 > 6 7 O 0.33894020020348 0.16105979979652 0.83894020020348 15.999 > 7 8 O 0.83894020020348 0.83894020020348 0.66105979979652 15.999 > 8 9 O 0.33894020020348 0.83894020020348 0.83894020020348 15.999 > 9 10 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 1 11 O 0.16105979979652 0.66105979979652 0.16105979979652 15.999 > 2 12 O 0.16105979979652 0.33894020020348 0.16105979979652 15.999 > 3 13 O 0.66105979979652 0.66105979979652 0.33894020020348 15.999 > 4 14 O 0.83894020020348 0.66105979979652 0.16105979979652 15.999 > 5 15 O 0.66105979979652 0.33894020020348 0.33894020020348 15.999 > 6 16 O 0.33894020020348 0.66105979979652 0.33894020020348 15.999 > 7 17 O 0.83894020020348 0.33894020020348 0.16105979979652 15.999 > 8 18 O 0.33894020020348 0.33894020020348 0.33894020020348 15.999 > 9 19 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 1 20 O 0.66105979979652 0.16105979979652 0.16105979979652 15.999 > 2 21 O 0.66105979979652 0.83894020020348 0.16105979979652 15.999 > 3 22 O 0.16105979979652 0.16105979979652 0.33894020020348 15.999 > 4 23 O 0.33894020020348 0.16105979979652 0.16105979979652 15.999 > 5 24 O 0.16105979979652 0.83894020020348 0.33894020020348 15.999 > 6 25 O 0.83894020020348 0.16105979979652 0.33894020020348 15.999 > 7 26 O 0.33894020020348 0.83894020020348 0.16105979979652 15.999 > 8 27 O 0.83894020020348 0.83894020020348 0.33894020020348 15.999 > 9 28 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 1 29 O 0.66105979979652 0.66105979979652 0.66105979979652 15.999 > 2 30 O 0.66105979979652 0.33894020020348 0.66105979979652 15.999 > 3 31 O 0.16105979979652 0.66105979979652 0.83894020020348 15.999 > 4 32 O 0.33894020020348 0.66105979979652 0.66105979979652 15.999 > 5 33 O 0.16105979979652 0.33894020020348 0.83894020020348 15.999 > 6 34 O 0.83894020020348 0.66105979979652 0.83894020020348 15.999 > 7 35 O 0.33894020020348 0.33894020020348 0.66105979979652 15.999 > 8 36 O 0.83894020020348 0.33894020020348 0.83894020020348 15.999 > 9 37 Na 0.50000000000000 0.73615813064792 0.00000000000000 22.990 > 37 38 Na 0.23615813064792 0.00000000000000 0.00000000000000 22.990 > 38 39 Na 0.76384186935208 0.00000000000000 0.00000000000000 22.990 > 39 40 Na 0.00000000000000 0.00000000000000 0.76384186935208 22.990 > 40 41 Na 0.50000000000000 0.00000000000000 0.73615813064792 22.990 > 41 42 Na 0.50000000000000 0.26384186935208 0.00000000000000 22.990 > 42 43 Na 0.50000000000000 0.23615813064792 0.50000000000000 22.990 > 37 44 Na 0.23615813064792 0.50000000000000 0.50000000000000 22.990 > 38 45 Na 0.76384186935208 0.50000000000000 0.50000000000000 22.990 > 39 46 Na 0.00000000000000 0.50000000000000 0.26384186935208 22.990 > 40 47 Na 0.50000000000000 0.50000000000000 0.23615813064792 22.990 > 41 48 Na 0.50000000000000 0.76384186935208 0.50000000000000 22.990 > 42 49 Na 0.00000000000000 0.73615813064792 0.50000000000000 22.990 > 37 50 Na 0.73615813064792 0.00000000000000 0.50000000000000 22.990 > 38 51 Na 0.26384186935208 0.00000000000000 0.50000000000000 22.990 > 39 52 Na 0.50000000000000 0.00000000000000 0.26384186935208 22.990 > 40 53 Na 0.00000000000000 0.00000000000000 0.23615813064792 22.990 > 41 54 Na 0.00000000000000 0.26384186935208 0.50000000000000 22.990 > 42 55 Na 0.00000000000000 0.23615813064792 0.00000000000000 22.990 > 37 56 Na 0.73615813064792 0.50000000000000 0.00000000000000 22.990 > 38 57 Na 0.26384186935208 0.50000000000000 0.00000000000000 22.990 > 39 58 Na 0.50000000000000 0.50000000000000 0.76384186935208 22.990 > 40 59 Na 0.00000000000000 0.50000000000000 0.73615813064792 22.990 > 41 60 Na 0.00000000000000 0.76384186935208 0.00000000000000 22.990 > 42 61 S 0.25000000000000 0.25000000000000 0.75000000000000 32.065 > 61 62 S 0.25000000000000 0.75000000000000 0.75000000000000 32.065 > 62 63 S 0.25000000000000 0.75000000000000 0.25000000000000 32.065 > 61 64 S 0.25000000000000 0.25000000000000 0.25000000000000 32.065 > 62 65 S 0.75000000000000 0.25000000000000 0.25000000000000 32.065 > 61 66 S 0.75000000000000 0.75000000000000 0.25000000000000 32.065 > 62 67 S 0.75000000000000 0.75000000000000 0.75000000000000 32.065 > 61 68 S 0.75000000000000 0.25000000000000 0.75000000000000 32.065 > 62 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.3441072 0.0000000 0.0000000 0.0000000 2.3441072 0.0000000 0.0000000 0.0000000 2.3441072 -------------------------- Born effective charges -------------------------- 1 O -1.5644528 0.0000000 0.0000000 0.0000000 -1.5644528 0.0000000 0.0000000 0.0000000 -1.5644528 2 O -1.3263327 -0.3200030 -0.3200030 -0.3200030 -1.3263327 -0.3200030 -0.3200030 -0.3200030 -1.3263327 3 O -1.3263327 0.3200030 -0.3200030 0.3200030 -1.3263327 0.3200030 -0.3200030 0.3200030 -1.3263327 4 O -1.3263327 -0.3200030 0.3200030 -0.3200030 -1.3263327 0.3200030 0.3200030 0.3200030 -1.3263327 5 O -1.3263327 0.3200030 0.3200030 0.3200030 -1.3263327 -0.3200030 0.3200030 -0.3200030 -1.3263327 6 O -1.3263327 0.3200030 0.3200030 0.3200030 -1.3263327 -0.3200030 0.3200030 -0.3200030 -1.3263327 7 O -1.3263327 0.3200030 -0.3200030 0.3200030 -1.3263327 0.3200030 -0.3200030 0.3200030 -1.3263327 8 O -1.3263327 -0.3200030 0.3200030 -0.3200030 -1.3263327 0.3200030 0.3200030 0.3200030 -1.3263327 9 O -1.3263327 -0.3200030 -0.3200030 -0.3200030 -1.3263327 -0.3200030 -0.3200030 -0.3200030 -1.3263327 10 Na 1.1300051 0.0000000 0.0000000 0.0000000 0.8404217 0.0000000 0.0000000 0.0000000 1.1300051 11 Na 0.8404217 0.0000000 0.0000000 0.0000000 1.1300051 0.0000000 0.0000000 0.0000000 1.1300051 12 Na 0.8404217 0.0000000 0.0000000 0.0000000 1.1300051 0.0000000 0.0000000 0.0000000 1.1300051 13 Na 1.1300051 0.0000000 0.0000000 0.0000000 1.1300051 0.0000000 0.0000000 0.0000000 0.8404217 14 Na 1.1300051 0.0000000 0.0000000 0.0000000 1.1300051 0.0000000 0.0000000 0.0000000 0.8404217 15 Na 1.1300051 0.0000000 0.0000000 0.0000000 0.8404217 0.0000000 0.0000000 0.0000000 1.1300051 16 S 2.9871255 0.0000000 0.0000000 0.0000000 2.9871255 0.0000000 0.0000000 0.0000000 2.9871255 17 S 2.9871255 0.0000000 0.0000000 0.0000000 2.9871255 0.0000000 0.0000000 0.0000000 2.9871255 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000008 (xzy) -0.00000008 (xzy) -0.00000008 (xyz) 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 ... [ 9 9 9 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.68, Number of G-points: 307, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/35) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.634 ( 0.000 0.000 0.000) 0.000 1.634 ( 0.000 0.000 0.000) 0.000 1.634 ( 0.000 0.000 0.000) 0.000 4.005 ( 0.000 0.000 0.000) 0.000 4.005 ( 0.000 0.000 0.000) 0.000 4.005 ( 0.000 0.000 0.000) 0.000 4.037 ( 0.000 0.000 0.000) 0.000 4.037 ( 0.000 0.000 0.000) 0.000 4.037 ( 0.000 0.000 0.000) 0.000 5.151 ( 0.000 0.000 0.000) 0.000 5.151 ( 0.000 0.000 0.000) 0.000 5.151 ( 0.000 0.000 0.000) 0.000 5.471 ( 0.000 0.000 0.000) 0.000 5.471 ( 0.000 0.000 0.000) 0.000 5.471 ( 0.000 0.000 0.000) 0.000 5.870 ( 0.000 0.000 0.000) 0.000 5.870 ( 0.000 0.000 0.000) 0.000 6.189 ( 0.000 0.000 0.000) 0.000 6.189 ( 0.000 0.000 0.000) 0.000 6.189 ( 0.000 0.000 0.000) 0.000 6.579 ( 0.000 0.000 0.000) 0.000 6.579 ( 0.000 0.000 0.000) 0.000 6.579 ( 0.000 0.000 0.000) 0.000 6.621 ( 0.000 0.000 0.000) 0.000 6.621 ( 0.000 0.000 0.000) 0.000 6.621 ( 0.000 0.000 0.000) 0.000 8.562 ( 0.000 0.000 0.000) 0.000 10.562 ( 0.000 0.000 0.000) 0.000 10.562 ( 0.000 0.000 0.000) 0.000 10.562 ( 0.000 0.000 0.000) 0.000 13.042 ( 0.000 0.000 0.000) 0.000 13.042 ( 0.000 0.000 0.000) 0.000 13.780 ( 0.000 0.000 0.000) 0.000 13.780 ( 0.000 0.000 0.000) 0.000 17.692 ( 0.000 0.000 0.000) 0.000 17.692 ( 0.000 0.000 0.000) 0.000 17.692 ( 0.000 0.000 0.000) 0.000 17.882 ( 0.000 0.000 0.000) 0.000 17.882 ( 0.000 0.000 0.000) 0.000 17.882 ( 0.000 0.000 0.000) 0.000 28.193 ( 0.000 0.000 0.000) 0.000 28.341 ( 0.000 0.000 0.000) 0.000 32.069 ( 0.000 0.000 0.000) 0.000 32.069 ( 0.000 0.000 0.000) 0.000 32.069 ( 0.000 0.000 0.000) 0.000 32.542 ( 0.000 0.000 0.000) 0.000 32.542 ( 0.000 0.000 0.000) 0.000 32.542 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/35) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.607 ( -17.478 17.478 17.478) 30.273 0.607 ( -17.478 17.478 17.478) 30.273 1.064 ( -30.528 30.528 30.528) 52.875 1.735 ( -5.614 5.614 5.614) 9.724 1.881 ( -13.193 13.193 13.193) 22.851 1.881 ( -13.193 13.193 13.193) 22.851 3.961 ( 2.410 -2.410 -2.410) 4.174 3.961 ( 2.410 -2.410 -2.410) 4.174 3.967 ( 3.952 -3.952 -3.952) 6.845 4.046 ( -2.130 2.130 2.130) 3.689 4.100 ( -3.415 3.415 3.415) 5.914 4.100 ( -3.415 3.415 3.415) 5.914 5.123 ( 1.546 -1.546 -1.546) 2.678 5.123 ( 1.546 -1.546 -1.546) 2.678 5.475 ( -0.225 0.225 0.225) 0.389 5.475 ( -0.225 0.225 0.225) 0.389 5.502 ( -1.698 1.698 1.698) 2.942 5.708 ( -0.739 0.739 0.739) 1.280 5.825 ( 2.984 -2.984 -2.984) 5.168 5.825 ( 2.984 -2.984 -2.984) 5.168 6.164 ( 0.883 -0.883 -0.883) 1.529 6.164 ( 0.883 -0.883 -0.883) 1.529 6.182 ( 0.433 -0.433 -0.433) 0.749 6.557 ( 1.124 -1.124 -1.124) 1.947 6.580 ( 0.191 -0.191 -0.191) 0.330 6.580 ( 0.191 -0.191 -0.191) 0.330 6.622 ( -0.099 0.099 0.099) 0.171 6.622 ( -0.099 0.099 0.099) 0.171 7.611 ( 2.877 -2.877 -2.877) 4.983 8.534 ( 1.657 -1.657 -1.657) 2.870 10.560 ( 0.095 -0.095 -0.095) 0.165 10.560 ( 0.095 -0.095 -0.095) 0.165 11.541 ( 1.200 -1.200 -1.200) 2.079 13.065 ( -1.309 1.309 1.309) 2.268 13.065 ( -1.309 1.309 1.309) 2.268 13.755 ( 1.407 -1.407 -1.407) 2.437 13.755 ( 1.407 -1.407 -1.407) 2.437 17.682 ( 0.552 -0.552 -0.552) 0.957 17.682 ( 0.552 -0.552 -0.552) 0.957 17.789 ( 3.655 -3.655 -3.655) 6.331 17.889 ( -0.412 0.412 0.412) 0.713 17.889 ( -0.412 0.412 0.412) 0.713 18.150 ( -4.735 4.735 4.735) 8.201 28.197 ( -0.227 0.227 0.227) 0.392 28.338 ( 0.207 -0.207 -0.207) 0.358 32.061 ( 0.419 -0.419 -0.419) 0.726 32.061 ( 0.419 -0.419 -0.419) 0.726 32.077 ( -0.452 0.452 0.452) 0.784 32.551 ( -0.465 0.465 0.465) 0.805 32.551 ( -0.465 0.465 0.465) 0.805 34.156 ( 1.892 -1.892 -1.892) 3.277 ======================= Grid point 2 (3/35) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.198 ( -16.653 16.653 16.653) 28.843 1.198 ( -16.653 16.653 16.653) 28.843 1.996 ( -9.110 9.110 9.110) 15.780 2.093 ( -28.953 28.953 28.953) 50.148 2.444 ( -18.115 18.115 18.115) 31.376 2.444 ( -18.115 18.115 18.115) 31.376 3.775 ( 6.964 -6.964 -6.964) 12.063 3.840 ( 4.460 -4.460 -4.460) 7.725 3.840 ( 4.460 -4.460 -4.460) 7.725 4.125 ( -2.074 2.074 2.074) 3.592 4.256 ( -5.287 5.287 5.287) 9.158 4.256 ( -5.287 5.287 5.287) 9.158 5.049 ( 2.717 -2.717 -2.717) 4.705 5.049 ( 2.717 -2.717 -2.717) 4.705 5.488 ( -0.361 0.361 0.361) 0.624 5.488 ( -0.361 0.361 0.361) 0.624 5.578 ( -2.539 2.539 2.539) 4.398 5.643 ( 7.277 -7.277 -7.277) 12.604 5.643 ( 7.277 -7.277 -7.277) 12.604 5.696 ( 2.514 -2.514 -2.514) 4.355 6.160 ( 0.801 -0.801 -0.801) 1.387 6.169 ( -1.300 1.300 1.300) 2.252 6.169 ( -1.300 1.300 1.300) 2.252 6.538 ( -0.923 0.923 0.923) 1.599 6.553 ( 1.408 -1.408 -1.408) 2.438 6.553 ( 1.408 -1.408 -1.408) 2.438 6.624 ( 0.129 -0.129 -0.129) 0.224 6.624 ( 0.129 -0.129 -0.129) 0.224 7.493 ( 3.613 -3.613 -3.613) 6.258 8.444 ( 3.542 -3.542 -3.542) 6.135 10.556 ( 0.127 -0.127 -0.127) 0.220 10.556 ( 0.127 -0.127 -0.127) 0.220 11.486 ( 1.903 -1.903 -1.903) 3.295 13.130 ( -2.410 2.410 2.410) 4.174 13.130 ( -2.410 2.410 2.410) 4.174 13.686 ( 2.524 -2.524 -2.524) 4.372 13.686 ( 2.524 -2.524 -2.524) 4.372 17.655 ( 0.957 -0.957 -0.957) 1.657 17.655 ( 0.957 -0.957 -0.957) 1.657 17.668 ( 3.203 -3.203 -3.203) 5.548 17.909 ( -0.703 0.703 0.703) 1.218 17.909 ( -0.703 0.703 0.703) 1.218 18.320 ( -4.860 4.860 4.860) 8.417 28.208 ( -0.369 0.369 0.369) 0.640 28.328 ( 0.355 -0.355 -0.355) 0.615 32.043 ( 0.557 -0.557 -0.557) 0.964 32.043 ( 0.557 -0.557 -0.557) 0.964 32.099 ( -0.817 0.817 0.817) 1.415 32.571 ( -0.626 0.626 0.626) 1.085 32.571 ( -0.626 0.626 0.626) 1.085 34.068 ( 3.024 -3.024 -3.024) 5.238 ======================= Grid point 3 (4/35) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.739 ( -14.295 14.295 14.295) 24.760 1.739 ( -14.295 14.295 14.295) 24.760 2.337 ( -10.317 10.317 10.317) 17.869 3.029 ( -13.307 13.307 13.307) 23.048 3.029 ( -13.307 13.307 13.307) 23.048 3.041 ( -25.551 25.551 25.551) 44.256 3.500 ( 8.732 -8.732 -8.732) 15.124 3.701 ( 1.586 -1.586 -1.586) 2.747 3.701 ( 1.586 -1.586 -1.586) 2.747 4.172 ( -0.604 0.604 0.604) 1.047 4.438 ( -4.817 4.817 4.817) 8.343 4.438 ( -4.817 4.817 4.817) 8.343 4.941 ( 3.521 -3.521 -3.521) 6.098 4.941 ( 3.521 -3.521 -3.521) 6.098 5.304 ( 10.108 -10.108 -10.108) 17.507 5.304 ( 10.108 -10.108 -10.108) 17.507 5.479 ( 9.928 -9.928 -9.928) 17.196 5.545 ( -1.244 1.244 1.244) 2.154 5.545 ( -1.244 1.244 1.244) 2.154 5.665 ( -2.326 2.326 2.326) 4.029 6.129 ( 0.936 -0.936 -0.936) 1.620 6.236 ( -2.162 2.162 2.162) 3.745 6.236 ( -2.162 2.162 2.162) 3.745 6.496 ( 1.519 -1.519 -1.519) 2.631 6.496 ( 1.519 -1.519 -1.519) 2.631 6.604 ( 1.121 -1.121 -1.121) 1.942 6.604 ( 1.121 -1.121 -1.121) 1.942 6.661 ( -5.988 5.988 5.988) 10.371 7.372 ( 3.487 -3.487 -3.487) 6.040 8.303 ( 4.273 -4.273 -4.273) 7.401 10.552 ( 0.094 -0.094 -0.094) 0.163 10.552 ( 0.094 -0.094 -0.094) 0.163 11.420 ( 1.751 -1.751 -1.751) 3.032 13.228 ( -3.159 3.159 3.159) 5.471 13.228 ( -3.159 3.159 3.159) 5.471 13.586 ( 3.224 -3.224 -3.224) 5.584 13.586 ( 3.224 -3.224 -3.224) 5.584 17.574 ( 2.201 -2.201 -2.201) 3.813 17.621 ( 0.908 -0.908 -0.908) 1.573 17.621 ( 0.908 -0.908 -0.908) 1.573 17.934 ( -0.649 0.649 0.649) 1.124 17.934 ( -0.649 0.649 0.649) 1.124 18.470 ( -3.664 3.664 3.664) 6.346 28.219 ( -0.268 0.268 0.268) 0.465 28.316 ( 0.272 -0.272 -0.272) 0.472 32.026 ( 0.422 -0.422 -0.422) 0.730 32.026 ( 0.422 -0.422 -0.422) 0.730 32.129 ( -0.867 0.867 0.867) 1.502 32.591 ( -0.482 0.482 0.482) 0.835 32.591 ( -0.482 0.482 0.482) 0.835 33.963 ( 2.811 -2.811 -2.811) 4.869 ======================= Grid point 4 (5/35) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.132 ( -7.135 7.135 7.135) 12.357 2.132 ( -7.135 7.135 7.135) 12.357 2.672 ( -7.959 7.959 7.959) 13.786 3.178 ( 1.770 -1.770 -1.770) 3.065 3.178 ( 1.770 -1.770 -1.770) 3.065 3.203 ( 7.397 -7.397 -7.397) 12.812 3.792 ( -15.876 15.876 15.876) 27.499 3.893 ( -9.089 9.089 9.089) 15.743 3.893 ( -9.089 9.089 9.089) 15.743 4.165 ( 1.238 -1.238 -1.238) 2.144 4.534 ( 0.365 -0.365 -0.365) 0.632 4.534 ( 0.365 -0.365 -0.365) 0.632 4.816 ( 2.666 -2.666 -2.666) 4.618 4.816 ( 2.666 -2.666 -2.666) 4.618 5.001 ( 5.474 -5.474 -5.474) 9.481 5.001 ( 5.474 -5.474 -5.474) 9.481 5.095 ( 9.667 -9.667 -9.667) 16.744 5.589 ( -0.904 0.904 0.904) 1.566 5.589 ( -0.904 0.904 0.904) 1.566 5.726 ( -1.002 1.002 1.002) 1.736 6.102 ( 0.480 -0.480 -0.480) 0.831 6.284 ( -0.445 0.445 0.445) 0.770 6.284 ( -0.445 0.445 0.445) 0.770 6.483 ( -1.087 1.087 1.087) 1.883 6.483 ( -1.087 1.087 1.087) 1.883 6.548 ( 1.986 -1.986 -1.986) 3.440 6.548 ( 1.986 -1.986 -1.986) 3.440 6.887 ( -5.622 5.622 5.622) 9.738 7.245 ( 3.523 -3.523 -3.523) 6.101 8.184 ( 2.066 -2.066 -2.066) 3.578 10.550 ( 0.033 -0.033 -0.033) 0.057 10.550 ( 0.033 -0.033 -0.033) 0.057 11.375 ( 0.715 -0.715 -0.715) 1.238 13.343 ( -3.471 3.471 3.471) 6.012 13.343 ( -3.471 3.471 3.471) 6.012 13.469 ( 3.488 -3.488 -3.488) 6.042 13.469 ( 3.488 -3.488 -3.488) 6.042 17.521 ( 0.792 -0.792 -0.792) 1.373 17.598 ( 0.371 -0.371 -0.371) 0.643 17.598 ( 0.371 -0.371 -0.371) 0.643 17.950 ( -0.259 0.259 0.259) 0.449 17.950 ( -0.259 0.259 0.259) 0.449 18.559 ( -1.372 1.372 1.372) 2.377 28.225 ( -0.056 0.056 0.056) 0.097 28.310 ( 0.063 -0.063 -0.063) 0.108 32.016 ( 0.152 -0.152 -0.152) 0.263 32.016 ( 0.152 -0.152 -0.152) 0.263 32.152 ( -0.389 0.389 0.389) 0.673 32.602 ( -0.175 0.175 0.175) 0.304 32.602 ( -0.175 0.175 0.175) 0.304 33.891 ( 1.157 -1.157 -1.157) 2.004 ======================= Grid point 10 (6/35) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.660 ( 0.000 -0.000 28.788) 28.788 0.660 ( 0.000 -0.000 28.788) 28.788 1.273 ( 0.000 -0.000 54.441) 54.441 1.830 ( 0.000 -0.000 16.044) 16.044 1.925 ( 0.000 -0.000 22.717) 22.717 1.925 ( 0.000 -0.000 22.717) 22.717 3.958 ( -0.000 0.000 -4.303) 4.303 3.958 ( -0.000 0.000 -4.303) 4.303 3.960 ( -0.000 0.000 -4.445) 4.445 4.049 ( 0.000 -0.000 1.191) 1.191 4.049 ( 0.000 -0.000 1.191) 1.191 4.114 ( 0.000 -0.000 6.512) 6.512 5.134 ( -0.000 0.000 -0.525) 0.525 5.134 ( -0.000 0.000 -0.525) 0.525 5.381 ( -0.000 0.000 -7.746) 7.746 5.524 ( 0.000 -0.000 3.389) 3.389 5.524 ( 0.000 -0.000 3.389) 3.389 5.586 ( -0.000 0.000 -5.115) 5.115 5.781 ( -0.000 0.000 -6.434) 6.434 6.059 ( 0.000 -0.000 12.222) 12.222 6.089 ( -0.000 0.000 -8.158) 8.158 6.089 ( -0.000 0.000 -8.158) 8.158 6.269 ( 0.000 -0.000 5.552) 5.552 6.556 ( -0.000 0.000 -2.197) 2.197 6.556 ( -0.000 0.000 -2.197) 2.197 6.607 ( 0.000 -0.000 2.751) 2.751 6.614 ( -0.000 0.000 -0.358) 0.358 6.614 ( -0.000 0.000 -0.358) 0.358 7.573 ( -0.000 0.000 -7.721) 7.721 8.527 ( -0.000 0.000 -3.095) 3.095 10.562 ( -0.000 0.000 -0.028) 0.028 10.562 ( -0.000 0.000 -0.028) 0.028 11.529 ( -0.000 0.000 -2.934) 2.934 13.050 ( 0.000 -0.000 0.651) 0.651 13.095 ( 0.000 -0.000 4.390) 4.390 13.767 ( -0.000 0.000 -1.103) 1.103 13.771 ( -0.000 0.000 -0.789) 0.789 17.642 ( -0.000 0.000 -3.045) 3.045 17.642 ( -0.000 0.000 -3.045) 3.045 17.850 ( -0.000 0.000 -2.729) 2.729 17.932 ( 0.000 -0.000 3.092) 3.092 17.932 ( 0.000 -0.000 3.092) 3.092 18.053 ( 0.000 -0.000 1.344) 1.344 28.198 ( 0.000 -0.000 0.453) 0.453 28.337 ( -0.000 0.000 -0.398) 0.398 31.981 ( -0.000 0.000 -7.330) 7.330 32.064 ( -0.000 0.000 -0.871) 0.871 32.064 ( -0.000 0.000 -0.871) 0.871 32.554 ( 0.000 -0.000 1.497) 1.497 32.554 ( 0.000 -0.000 1.497) 1.497 34.227 ( 0.000 -0.000 3.142) 3.142 ======================= Grid point 11 (7/35) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.110 ( -9.670 9.670 25.303) 28.762 1.135 ( -10.956 10.956 25.226) 29.604 2.041 ( -1.419 1.419 19.662) 19.764 2.046 ( -13.366 13.366 47.612) 51.227 2.345 ( -10.532 10.532 25.743) 29.742 2.375 ( -11.532 11.532 26.102) 30.778 3.845 ( 2.779 -2.779 -7.735) 8.676 3.852 ( 3.804 -3.804 -6.798) 8.669 3.942 ( 7.349 -7.349 0.406) 10.401 3.978 ( -5.800 5.800 -7.165) 10.892 4.121 ( -4.214 4.214 1.947) 6.269 4.299 ( -4.943 4.943 9.974) 12.179 5.086 ( 3.158 -3.158 -2.343) 5.043 5.092 ( 2.991 -2.991 -0.381) 4.247 5.333 ( -4.141 4.141 -8.028) 9.937 5.529 ( 0.647 -0.647 -1.432) 1.699 5.563 ( -0.139 0.139 0.303) 0.361 5.600 ( -2.378 2.378 -1.589) 3.720 5.659 ( 3.130 -3.130 -6.664) 8.000 5.900 ( 7.198 -7.198 -5.597) 11.617 6.011 ( -2.492 2.492 -9.581) 10.208 6.166 ( 1.815 -1.815 8.520) 8.898 6.309 ( 2.046 -2.046 5.985) 6.648 6.503 ( 1.022 -1.022 -3.609) 3.887 6.528 ( -0.208 0.208 -3.592) 3.604 6.613 ( -0.006 0.006 0.200) 0.200 6.615 ( -0.105 0.105 -0.180) 0.234 6.647 ( 0.626 -0.626 5.460) 5.532 7.471 ( 0.171 -0.171 -8.820) 8.823 8.460 ( 1.916 -1.916 -4.723) 5.445 10.560 ( 0.126 -0.126 -0.009) 0.178 10.564 ( -0.082 0.082 0.496) 0.509 11.476 ( 0.847 -0.847 -4.322) 4.485 13.080 ( -1.762 1.762 0.849) 2.632 13.164 ( -0.756 0.756 6.031) 6.125 13.709 ( 3.068 -3.068 -1.815) 4.703 13.738 ( 1.840 -1.840 -1.013) 2.793 17.612 ( -0.185 0.185 -2.528) 2.541 17.624 ( -0.682 0.682 -3.163) 3.307 17.800 ( 3.680 -3.680 -1.142) 5.328 17.850 ( 1.763 -1.763 0.358) 2.519 17.960 ( 0.434 -0.434 2.559) 2.631 18.221 ( -7.404 7.404 2.084) 10.676 28.207 ( -0.200 0.200 0.637) 0.696 28.328 ( 0.205 -0.205 -0.571) 0.641 31.891 ( -1.387 1.387 -10.066) 10.256 32.044 ( 0.134 -0.134 -2.190) 2.198 32.113 ( -4.087 4.087 -1.259) 5.915 32.574 ( 0.426 -0.426 2.535) 2.606 32.581 ( 0.026 -0.026 2.979) 2.979 34.191 ( 5.775 -5.775 4.189) 9.178 ======================= Grid point 12 (8/35) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.629 ( -11.398 11.398 21.301) 26.712 1.676 ( -11.437 11.437 22.559) 27.758 2.339 ( -4.324 4.324 19.692) 20.619 2.896 ( -15.145 15.145 32.313) 38.767 2.924 ( -14.702 14.702 28.056) 34.920 2.956 ( -12.246 12.246 22.607) 28.478 3.634 ( 7.969 -7.969 -6.577) 13.048 3.675 ( 2.124 -2.124 -8.953) 9.443 3.762 ( 6.388 -6.388 -1.852) 9.222 4.038 ( -6.740 6.740 -8.153) 12.543 4.265 ( -5.963 5.963 1.844) 8.632 4.524 ( -3.329 3.329 11.214) 12.162 4.950 ( 3.245 -3.245 -7.389) 8.698 5.000 ( 3.906 -3.906 -1.532) 5.732 5.313 ( 3.636 -3.636 -11.094) 12.228 5.420 ( 5.714 -5.714 -7.835) 11.256 5.437 ( -1.329 1.329 -3.791) 4.232 5.552 ( 6.022 -6.022 -4.877) 9.814 5.650 ( -1.718 1.718 1.182) 2.702 5.690 ( 5.122 -5.122 -0.774) 7.286 5.981 ( -4.174 4.174 -9.667) 11.327 6.202 ( -0.721 0.721 2.338) 2.551 6.324 ( 1.850 -1.850 4.694) 5.374 6.461 ( 0.332 -0.332 -1.698) 1.762 6.480 ( 0.259 -0.259 -3.979) 3.996 6.597 ( 0.768 -0.768 -1.955) 2.236 6.617 ( 0.719 -0.719 1.621) 1.914 6.733 ( -0.491 0.491 11.197) 11.218 7.373 ( 0.588 -0.588 -6.700) 6.752 8.336 ( 3.388 -3.388 -5.509) 7.301 10.556 ( 0.178 -0.178 0.028) 0.253 10.578 ( 0.272 -0.272 2.121) 2.156 11.398 ( 0.727 -0.727 -5.571) 5.665 13.148 ( -3.250 3.250 0.900) 4.683 13.264 ( -1.315 1.315 7.029) 7.271 13.600 ( 3.743 -3.743 -3.054) 6.111 13.666 ( 3.318 -3.318 -1.007) 4.799 17.587 ( 1.096 -1.096 -2.064) 2.581 17.593 ( -0.177 0.177 -1.386) 1.408 17.698 ( 3.884 -3.884 -0.084) 5.493 17.857 ( -2.306 2.306 -1.966) 3.808 17.971 ( 0.593 -0.593 1.368) 1.604 18.399 ( -5.752 5.752 2.073) 8.394 28.220 ( -0.204 0.204 0.692) 0.750 28.316 ( 0.229 -0.229 -0.657) 0.732 31.821 ( -3.578 3.578 -11.868) 12.902 32.014 ( -0.239 0.239 -3.092) 3.110 32.198 ( -3.562 3.562 0.301) 5.047 32.590 ( 0.983 -0.983 2.851) 3.172 32.615 ( 0.558 -0.558 3.812) 3.893 34.089 ( 6.900 -6.900 4.361) 10.688 ======================= Grid point 13 (9/35) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.083 ( -8.048 8.048 16.189) 19.790 2.138 ( -6.662 6.662 18.541) 20.798 2.668 ( -4.833 4.833 17.446) 18.737 3.183 ( 1.622 -1.622 -1.487) 2.734 3.232 ( 2.999 -2.999 -0.263) 4.249 3.368 ( 10.375 -10.375 -0.873) 14.699 3.641 ( -13.957 13.957 19.244) 27.567 3.777 ( -11.767 11.767 13.746) 21.585 3.786 ( -8.161 8.161 7.654) 13.849 4.110 ( -5.666 5.666 -2.319) 8.341 4.412 ( -5.014 5.014 0.165) 7.093 4.655 ( 3.024 -3.024 4.187) 5.985 4.790 ( 1.187 -1.187 -8.188) 8.358 4.872 ( 4.684 -4.684 -3.931) 7.703 5.025 ( 5.676 -5.676 -8.135) 11.428 5.126 ( 9.222 -9.222 -8.310) 15.464 5.233 ( 11.742 -11.742 -8.555) 18.680 5.525 ( -4.119 4.119 1.344) 5.978 5.628 ( 1.810 -1.810 0.090) 2.562 5.699 ( -2.003 2.003 -0.387) 2.858 5.967 ( -4.358 4.358 -9.975) 11.725 6.284 ( -4.484 4.484 0.410) 6.355 6.320 ( 1.734 -1.734 1.426) 2.837 6.427 ( 1.349 -1.349 -0.361) 1.942 6.452 ( -1.522 1.522 -2.627) 3.396 6.531 ( 1.659 -1.659 -4.529) 5.101 6.613 ( 2.395 -2.395 4.084) 5.306 6.917 ( -2.397 2.397 12.332) 12.790 7.280 ( 2.069 -2.069 -4.468) 5.341 8.204 ( 2.602 -2.602 -3.890) 5.354 10.553 ( 0.154 -0.154 0.051) 0.223 10.597 ( 1.259 -1.259 4.135) 4.502 11.328 ( -0.770 0.770 -6.159) 6.254 13.246 ( -4.301 4.301 0.831) 6.139 13.381 ( -1.575 1.575 7.306) 7.638 13.473 ( 3.612 -3.612 -3.935) 6.448 13.567 ( 4.329 -4.329 -0.849) 6.181 17.541 ( 1.381 -1.381 -0.368) 1.988 17.591 ( -0.234 0.234 0.288) 0.439 17.625 ( 1.988 -1.988 -0.976) 2.976 17.895 ( -2.641 2.641 -1.806) 4.149 17.963 ( 0.608 -0.608 -0.326) 0.919 18.521 ( -3.247 3.247 0.824) 4.666 28.229 ( 0.065 -0.065 0.611) 0.618 28.306 ( -0.039 0.039 -0.611) 0.614 31.783 ( -5.235 5.235 -12.431) 14.468 31.988 ( -0.807 0.807 -3.369) 3.557 32.277 ( -1.875 1.875 2.330) 3.530 32.592 ( 1.486 -1.486 2.332) 3.140 32.639 ( 1.206 -1.206 3.819) 4.183 33.994 ( 5.591 -5.591 4.800) 9.249 ======================= Grid point 14 (10/35) ======================= q-point: (-0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.268 ( 4.885 -4.885 4.824) 8.426 2.281 ( 7.656 -7.656 3.636) 11.422 2.819 ( 6.866 -6.866 2.127) 9.940 3.151 ( -1.786 1.786 2.180) 3.337 3.152 ( -3.273 3.273 2.007) 5.045 3.235 ( 1.833 -1.833 9.823) 10.160 3.875 ( 0.889 -0.889 -4.079) 4.268 3.937 ( 2.847 -2.847 -7.195) 8.245 4.051 ( 5.779 -5.779 -1.068) 8.243 4.171 ( 4.672 -4.672 -1.143) 6.706 4.461 ( 3.482 -3.482 -10.276) 11.395 4.538 ( -7.111 7.111 6.237) 11.833 4.780 ( -1.795 1.795 0.729) 2.641 4.783 ( -2.791 2.791 2.869) 4.879 4.974 ( -4.009 4.009 -0.348) 5.680 4.992 ( 3.213 -3.213 2.800) 5.337 5.011 ( -2.931 2.931 7.694) 8.739 5.580 ( 0.964 -0.964 -2.608) 2.943 5.593 ( -1.112 1.112 -1.241) 2.003 5.736 ( -0.534 0.534 1.666) 1.829 5.953 ( -4.870 4.870 -10.791) 12.802 6.299 ( 0.796 -0.796 0.981) 1.494 6.375 ( 1.579 -1.579 6.461) 6.837 6.412 ( -2.367 2.367 -6.689) 7.480 6.434 ( -1.354 1.354 -5.883) 6.187 6.472 ( -2.162 2.162 -2.287) 3.819 6.610 ( 2.669 -2.669 5.977) 7.070 7.002 ( 4.629 -4.629 0.674) 6.581 7.241 ( -1.187 1.187 4.292) 4.609 8.159 ( -1.034 1.034 -0.089) 1.464 10.551 ( 0.079 -0.079 0.047) 0.121 10.609 ( 2.348 -2.348 4.946) 5.957 11.304 ( -2.979 2.979 -5.230) 6.716 13.344 ( 3.310 -3.310 -4.130) 6.242 13.361 ( -4.767 4.767 0.709) 6.779 13.452 ( 4.778 -4.778 -0.676) 6.790 13.504 ( -1.717 1.717 6.931) 7.344 17.525 ( 0.219 -0.219 0.839) 0.895 17.585 ( 0.391 -0.391 -1.186) 1.309 17.613 ( -0.405 0.405 2.219) 2.292 17.931 ( -1.898 1.898 -1.121) 2.909 17.935 ( 0.527 -0.527 -2.226) 2.347 18.559 ( -0.144 0.144 -1.162) 1.180 28.232 ( 0.287 -0.287 0.527) 0.665 28.303 ( -0.289 0.289 -0.537) 0.675 31.776 ( -6.239 6.239 -11.751) 14.695 31.975 ( -1.336 1.336 -3.022) 3.564 32.332 ( 0.960 -0.960 5.049) 5.228 32.573 ( 1.243 -1.243 -0.050) 1.759 32.646 ( 1.695 -1.695 3.132) 3.944 33.956 ( 2.786 -2.786 5.641) 6.881 ======================= Grid point 15 (11/35) ======================= q-point: (-0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.950 ( 16.075 -16.075 -7.621) 23.976 2.000 ( 15.856 -15.856 -4.416) 22.854 2.542 ( 13.063 -13.063 -2.992) 18.714 3.176 ( 7.579 -7.579 -1.570) 10.833 3.237 ( 7.488 -7.488 2.650) 10.916 3.445 ( 26.045 -26.045 -11.088) 38.466 3.470 ( -5.502 5.502 14.516) 16.470 3.658 ( 2.740 -2.740 -8.061) 8.944 3.725 ( 5.109 -5.109 -3.913) 8.216 4.084 ( -2.955 2.955 -8.712) 9.663 4.290 ( -0.011 0.011 -14.936) 14.936 4.680 ( 6.594 -6.594 6.087) 11.137 4.874 ( -4.187 4.187 2.864) 6.578 4.919 ( -3.122 3.122 4.657) 6.417 5.091 ( -10.479 10.479 4.528) 15.496 5.277 ( -7.913 7.913 13.948) 17.882 5.282 ( -11.241 11.241 2.127) 16.038 5.565 ( 0.432 -0.432 -3.490) 3.543 5.568 ( -0.981 0.981 4.206) 4.429 5.738 ( 2.856 -2.856 2.745) 4.884 5.947 ( -5.705 5.705 -11.555) 14.093 6.297 ( 1.326 -1.326 1.603) 2.466 6.298 ( 2.583 -2.583 -3.366) 4.967 6.419 ( -0.641 0.641 1.586) 1.827 6.486 ( -5.285 5.285 -5.989) 9.577 6.502 ( -1.649 1.649 0.588) 2.405 6.627 ( 1.004 -1.004 3.715) 3.977 6.821 ( 8.002 -8.002 -1.469) 11.412 7.347 ( -2.211 2.211 4.313) 5.327 8.242 ( -4.319 4.319 2.473) 6.589 10.551 ( -0.026 0.026 0.028) 0.046 10.603 ( 2.490 -2.490 3.737) 5.135 11.343 ( -4.299 4.299 -2.874) 6.725 13.229 ( 2.825 -2.825 -3.533) 5.334 13.329 ( 4.939 -4.939 -0.450) 6.999 13.484 ( -4.957 4.957 0.489) 7.027 13.617 ( -1.613 1.613 5.883) 6.310 17.545 ( -1.166 1.166 0.004) 1.649 17.585 ( -1.108 1.108 0.441) 1.628 17.659 ( -0.407 0.407 4.005) 4.046 17.890 ( 0.224 -0.224 -3.982) 3.995 17.954 ( -0.743 0.743 -0.162) 1.063 18.503 ( 2.790 -2.790 -2.919) 4.908 28.228 ( 0.474 -0.474 0.232) 0.709 28.307 ( -0.492 0.492 -0.236) 0.735 31.799 ( -6.540 6.540 -9.735) 13.428 31.980 ( -1.686 1.686 -2.139) 3.204 32.341 ( 4.897 -4.897 7.835) 10.456 32.542 ( -0.715 0.715 -3.744) 3.878 32.634 ( 1.905 -1.905 2.002) 3.357 33.993 ( 0.016 -0.016 5.990) 5.990 ======================= Grid point 16 (12/35) ======================= q-point: (-0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.446 ( 18.905 -18.905 -8.232) 27.974 1.525 ( 19.700 -19.700 -5.038) 28.312 2.208 ( 13.238 -13.238 -1.577) 18.788 2.612 ( 33.090 -33.090 -9.870) 47.826 2.716 ( 20.592 -20.592 -9.261) 30.559 2.803 ( 22.507 -22.507 -5.874) 32.367 3.724 ( -6.646 6.646 1.983) 9.606 3.755 ( -4.998 4.998 11.034) 13.104 3.819 ( -4.745 4.745 7.230) 9.865 4.049 ( -2.267 2.267 -8.666) 9.240 4.123 ( -0.349 0.349 -13.708) 13.717 4.505 ( 10.743 -10.743 1.993) 15.324 4.999 ( -3.923 3.923 1.685) 5.799 5.022 ( -2.435 2.435 2.508) 4.260 5.331 ( -6.485 6.485 -2.356) 9.469 5.478 ( -7.739 7.739 0.793) 10.974 5.510 ( -0.132 0.132 -2.967) 2.973 5.604 ( -3.631 3.631 9.875) 11.131 5.696 ( 1.558 -1.558 4.999) 5.463 5.715 ( -3.149 3.149 6.500) 7.879 5.944 ( -5.705 5.705 -11.297) 13.882 6.233 ( 1.945 -1.945 0.495) 2.795 6.270 ( 2.452 -2.452 1.748) 3.884 6.455 ( -2.347 2.347 -0.552) 3.365 6.522 ( -3.507 3.507 -4.764) 6.877 6.558 ( -1.544 1.544 1.754) 2.801 6.638 ( 0.461 -0.461 0.845) 1.067 6.667 ( 4.731 -4.731 1.156) 6.790 7.439 ( -3.055 3.055 1.954) 4.742 8.379 ( -4.786 4.786 1.929) 7.037 10.553 ( -0.133 0.133 0.013) 0.189 10.585 ( 1.635 -1.635 1.670) 2.852 11.422 ( -4.063 4.063 -0.753) 5.795 13.137 ( 2.259 -2.259 -2.066) 3.805 13.216 ( 4.452 -4.452 -0.273) 6.301 13.599 ( -4.544 4.544 0.300) 6.433 13.708 ( -1.351 1.351 3.747) 4.206 17.569 ( -1.875 1.875 -1.451) 3.022 17.648 ( -2.711 2.711 2.133) 4.388 17.714 ( 0.395 -0.395 4.804) 4.836 17.841 ( -0.757 0.757 -4.788) 4.907 17.961 ( 0.429 -0.429 0.694) 0.922 18.376 ( 4.835 -4.835 -3.304) 7.594 28.216 ( 0.568 -0.568 -0.063) 0.806 28.319 ( -0.568 0.568 0.060) 0.805 31.853 ( -6.102 6.102 -6.084) 10.559 32.003 ( -1.747 1.747 -0.969) 2.654 32.285 ( 6.492 -6.492 5.576) 10.742 32.529 ( -1.665 1.665 -3.226) 3.994 32.606 ( 1.797 -1.797 0.791) 2.662 34.076 ( -1.521 1.521 4.492) 4.981 ======================= Grid point 17 (13/35) ======================= q-point: (-0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.933 ( 20.276 -20.276 0.000) 28.674 1.013 ( 21.494 -21.494 0.000) 30.397 1.737 ( 36.624 -36.624 0.000) 51.794 1.916 ( 11.036 -11.036 0.000) 15.608 2.174 ( 19.798 -19.798 0.000) 27.999 2.241 ( 21.761 -21.761 0.000) 30.775 3.875 ( -5.236 5.236 0.000) 7.405 3.944 ( -3.596 3.596 0.000) 5.086 3.975 ( -2.291 2.291 0.000) 3.240 4.000 ( -0.551 0.551 0.000) 0.779 4.030 ( -0.565 0.565 0.000) 0.799 4.277 ( 9.381 -9.381 0.000) 13.267 5.087 ( -2.800 2.800 0.000) 3.959 5.089 ( -2.153 2.153 0.000) 3.044 5.410 ( -2.899 2.899 0.000) 4.100 5.486 ( 0.450 -0.450 0.000) 0.636 5.581 ( 3.721 -3.721 0.000) 5.262 5.616 ( -3.732 3.732 0.000) 5.277 5.823 ( -2.733 2.733 0.000) 3.866 5.826 ( -2.066 2.066 0.000) 2.921 6.010 ( -6.788 6.788 0.000) 9.600 6.195 ( 1.510 -1.510 0.000) 2.135 6.230 ( 1.879 -1.879 0.000) 2.657 6.523 ( -2.786 2.786 0.000) 3.940 6.551 ( -1.596 1.596 0.000) 2.257 6.592 ( -0.300 0.300 0.000) 0.424 6.614 ( 0.834 -0.834 0.000) 1.180 6.630 ( 0.356 -0.356 0.000) 0.504 7.536 ( -4.197 4.197 0.000) 5.935 8.487 ( -3.391 3.391 0.000) 4.795 10.557 ( -0.187 0.187 0.000) 0.264 10.569 ( 0.596 -0.596 0.000) 0.843 11.500 ( -2.806 2.806 0.000) 3.968 13.080 ( 1.595 -1.595 0.000) 2.255 13.123 ( 3.356 -3.356 0.000) 4.746 13.694 ( -3.510 3.510 0.000) 4.964 13.758 ( -0.952 0.952 0.000) 1.346 17.607 ( -2.336 2.336 0.000) 3.304 17.723 ( 1.298 -1.298 0.000) 1.836 17.740 ( -3.690 3.690 0.000) 5.218 17.841 ( -1.658 1.658 0.000) 2.344 17.947 ( 1.407 -1.407 0.000) 1.989 18.228 ( 5.610 -5.610 0.000) 7.933 28.203 ( 0.441 -0.441 0.000) 0.624 28.332 ( -0.417 0.417 0.000) 0.590 31.943 ( -4.901 4.901 0.000) 6.931 32.035 ( -1.406 1.406 0.000) 1.988 32.183 ( 4.900 -4.900 0.000) 6.929 32.539 ( -0.662 0.662 0.000) 0.936 32.573 ( 1.337 -1.337 0.000) 1.890 34.144 ( -1.719 1.719 0.000) 2.431 ======================= Grid point 20 (14/35) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.319 ( 0.000 -0.000 28.266) 28.266 1.319 ( 0.000 -0.000 28.266) 28.266 2.310 ( 0.000 -0.000 24.496) 24.496 2.483 ( 0.000 -0.000 50.346) 50.346 2.544 ( 0.000 -0.000 28.867) 28.867 2.544 ( 0.000 -0.000 28.867) 28.867 3.772 ( -0.000 0.000 -12.014) 12.014 3.799 ( -0.000 0.000 -9.408) 9.408 3.799 ( -0.000 0.000 -9.408) 9.408 4.098 ( 0.000 -0.000 3.153) 3.153 4.098 ( 0.000 -0.000 3.153) 3.153 4.321 ( 0.000 -0.000 11.045) 11.045 5.121 ( -0.000 0.000 -14.701) 14.701 5.147 ( 0.000 -0.000 1.190) 1.190 5.147 ( 0.000 -0.000 1.190) 1.190 5.490 ( -0.000 0.000 -3.676) 3.676 5.571 ( 0.000 -0.000 0.002) 0.002 5.571 ( 0.000 -0.000 0.002) 0.002 5.609 ( -0.000 0.000 -8.198) 8.198 5.851 ( -0.000 0.000 -11.479) 11.479 5.851 ( -0.000 0.000 -11.479) 11.479 6.367 ( 0.000 -0.000 13.901) 13.901 6.402 ( 0.000 -0.000 5.567) 5.567 6.466 ( -0.000 0.000 -5.708) 5.708 6.466 ( -0.000 0.000 -5.708) 5.708 6.626 ( 0.000 -0.000 1.721) 1.721 6.626 ( 0.000 -0.000 1.721) 1.721 6.724 ( 0.000 -0.000 7.437) 7.437 7.334 ( -0.000 0.000 -12.372) 12.372 8.421 ( -0.000 0.000 -5.921) 5.921 10.561 ( 0.000 -0.000 0.016) 0.016 10.561 ( 0.000 -0.000 0.016) 0.016 11.433 ( -0.000 0.000 -5.143) 5.143 13.070 ( 0.000 -0.000 0.981) 0.981 13.232 ( 0.000 -0.000 7.153) 7.153 13.733 ( -0.000 0.000 -1.718) 1.718 13.747 ( -0.000 0.000 -1.212) 1.212 17.588 ( -0.000 0.000 -1.311) 1.311 17.588 ( -0.000 0.000 -1.311) 1.311 17.761 ( -0.000 0.000 -4.801) 4.801 17.987 ( 0.000 -0.000 1.350) 1.350 17.987 ( 0.000 -0.000 1.350) 1.350 18.095 ( 0.000 -0.000 2.159) 2.159 28.213 ( 0.000 -0.000 0.801) 0.801 28.324 ( -0.000 0.000 -0.678) 0.678 31.756 ( -0.000 0.000 -11.543) 11.543 32.006 ( -0.000 0.000 -4.219) 4.219 32.006 ( -0.000 0.000 -4.219) 4.219 32.631 ( 0.000 -0.000 5.168) 5.168 32.631 ( 0.000 -0.000 5.168) 5.168 34.322 ( 0.000 -0.000 4.824) 4.824 ======================= Grid point 21 (15/35) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.706 ( -5.659 5.659 25.802) 27.014 1.732 ( -7.506 7.506 25.982) 28.067 2.573 ( 1.213 -1.213 25.490) 25.547 2.965 ( -7.534 7.534 26.536) 28.596 2.992 ( -8.679 8.679 25.913) 28.673 3.118 ( -6.311 6.311 44.093) 44.987 3.589 ( 1.843 -1.843 -13.869) 14.112 3.643 ( 2.943 -2.943 -10.927) 11.693 3.758 ( -6.320 6.320 -11.179) 14.313 3.991 ( 10.132 -10.132 3.638) 14.783 4.184 ( -3.610 3.610 3.541) 6.213 4.549 ( -5.461 5.461 11.494) 13.848 4.897 ( 2.565 -2.565 -14.862) 15.298 5.089 ( 4.548 -4.548 -1.123) 6.529 5.205 ( -3.006 3.006 -4.173) 5.957 5.434 ( 4.231 -4.231 -6.262) 8.661 5.434 ( 1.933 -1.933 -5.469) 6.114 5.590 ( -0.782 0.782 -1.142) 1.589 5.596 ( -1.976 1.976 -3.084) 4.162 5.682 ( 2.389 -2.389 -10.393) 10.928 5.773 ( -3.530 3.530 -9.671) 10.883 6.287 ( 6.686 -6.686 -4.177) 10.337 6.390 ( 0.279 -0.279 -4.046) 4.065 6.441 ( 1.388 -1.388 1.385) 2.402 6.524 ( 0.778 -0.778 9.480) 9.544 6.623 ( 2.009 -2.009 1.321) 3.133 6.658 ( -0.224 0.224 3.579) 3.593 6.837 ( -1.212 1.212 9.936) 10.083 7.234 ( -3.100 3.100 -11.094) 11.929 8.327 ( 1.759 -1.759 -6.441) 6.905 10.560 ( 0.118 -0.118 0.055) 0.176 10.582 ( -1.441 1.441 0.987) 2.264 11.354 ( 1.298 -1.298 -5.977) 6.252 13.101 ( -1.721 1.721 0.954) 2.614 13.325 ( -0.702 0.702 7.465) 7.531 13.667 ( 3.638 -3.638 -1.753) 5.435 13.712 ( 1.730 -1.730 -1.152) 2.704 17.582 ( -0.127 0.127 -0.055) 0.188 17.583 ( 0.021 -0.021 -0.536) 0.536 17.714 ( -0.572 0.572 -4.618) 4.689 17.880 ( 5.307 -5.307 0.710) 7.539 17.991 ( 0.410 -0.410 0.058) 0.583 18.259 ( -7.565 7.565 1.274) 10.774 28.225 ( -0.163 0.163 0.858) 0.889 28.313 ( 0.218 -0.218 -0.737) 0.799 31.632 ( -1.196 1.196 -11.639) 11.761 31.956 ( -0.414 0.414 -4.918) 4.953 32.023 ( -5.602 5.602 -5.607) 9.706 32.684 ( 1.163 -1.163 6.242) 6.456 32.689 ( 0.689 -0.689 5.800) 5.882 34.309 ( 5.654 -5.654 5.399) 9.648 ======================= Grid point 22 (16/35) ======================= q-point: ( 0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.132 ( -6.749 6.749 21.630) 23.642 2.210 ( -8.353 8.353 23.026) 25.879 2.849 ( -0.247 0.247 23.454) 23.457 3.228 ( 4.713 -4.713 -4.797) 8.212 3.301 ( 3.825 -3.825 -1.835) 5.712 3.551 ( -2.259 2.259 8.199) 8.800 3.558 ( -9.816 9.816 12.637) 18.772 3.712 ( -9.162 9.162 11.390) 17.252 3.793 ( 7.054 -7.054 3.336) 10.519 3.899 ( -11.406 11.406 11.868) 20.026 4.320 ( -4.490 4.490 2.657) 6.883 4.674 ( 1.642 -1.642 -15.619) 15.791 4.762 ( -1.517 1.517 8.878) 9.133 4.940 ( 5.246 -5.246 -4.653) 8.757 5.058 ( 5.224 -5.224 -8.542) 11.294 5.236 ( 8.216 -8.216 -8.821) 14.588 5.406 ( 9.408 -9.408 -4.754) 14.129 5.434 ( -4.761 4.761 0.316) 6.740 5.603 ( -3.438 3.438 -6.046) 7.759 5.628 ( -0.444 0.444 -5.054) 5.093 5.767 ( -3.471 3.471 -6.099) 7.829 6.141 ( -0.924 0.924 -5.942) 6.084 6.354 ( -2.083 2.083 -5.547) 6.280 6.399 ( 3.233 -3.233 1.404) 4.784 6.541 ( 4.102 -4.102 1.171) 5.918 6.590 ( 3.675 -3.675 6.780) 8.543 6.706 ( 0.625 -0.625 4.891) 4.971 6.998 ( -2.180 2.180 9.770) 10.245 7.202 ( -2.954 2.954 -7.055) 8.199 8.210 ( 2.198 -2.198 -5.038) 5.919 10.558 ( 0.178 -0.178 0.077) 0.263 10.650 ( -1.801 1.801 3.995) 4.738 11.244 ( 1.251 -1.251 -7.359) 7.569 13.168 ( -3.185 3.185 0.797) 4.575 13.431 ( -1.268 1.268 6.940) 7.168 13.543 ( 5.001 -5.001 -1.945) 7.335 13.644 ( 3.155 -3.155 -0.882) 4.548 17.564 ( 0.885 -0.885 -0.621) 1.398 17.594 ( -0.338 0.338 1.242) 1.331 17.666 ( 2.040 -2.040 -1.438) 3.224 17.819 ( -0.798 0.798 -1.783) 2.110 17.970 ( 0.779 -0.779 -1.273) 1.684 18.425 ( -5.705 5.705 0.438) 8.080 28.238 ( -0.102 0.102 0.825) 0.837 28.299 ( 0.195 -0.195 -0.757) 0.805 31.552 ( -3.094 3.094 -10.644) 11.508 31.918 ( -1.012 1.012 -4.516) 4.737 32.109 ( -7.272 7.272 -5.823) 11.818 32.719 ( 2.410 -2.410 6.695) 7.513 32.727 ( 1.547 -1.547 5.128) 5.575 34.216 ( 7.370 -7.370 5.608) 11.835 ======================= Grid point 23 (17/35) ======================= q-point: ( 0.56 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.447 ( 0.282 -0.282 14.746) 14.751 2.518 ( 4.244 -4.244 11.035) 12.562 2.993 ( 5.989 -5.989 -0.937) 8.521 3.081 ( -2.774 2.774 -1.132) 4.083 3.177 ( -0.145 0.145 9.537) 9.539 3.486 ( 9.558 -9.558 9.107) 16.299 3.756 ( -6.298 6.298 -5.566) 10.503 3.873 ( -2.792 2.792 -2.491) 4.668 4.078 ( -5.959 5.959 9.488) 12.691 4.307 ( -1.482 1.482 11.324) 11.517 4.415 ( 5.343 -5.343 -17.545) 19.102 4.427 ( -4.542 4.542 1.513) 6.599 4.789 ( 2.159 -2.159 -1.157) 3.266 4.794 ( 0.256 -0.256 5.042) 5.055 4.919 ( 5.748 -5.748 -6.950) 10.695 5.035 ( -2.651 2.651 7.113) 8.041 5.175 ( 7.675 -7.675 1.792) 11.000 5.515 ( -2.956 2.956 -3.916) 5.728 5.551 ( 0.628 -0.628 -5.710) 5.779 5.632 ( -6.619 6.619 -9.378) 13.250 5.792 ( -1.476 1.476 0.470) 2.140 6.174 ( -6.597 6.597 -6.139) 11.168 6.342 ( 1.218 -1.218 -0.154) 1.730 6.366 ( -2.608 2.608 -3.022) 4.768 6.423 ( 4.391 -4.391 -3.277) 7.021 6.574 ( 5.049 -5.049 7.832) 10.598 6.731 ( 2.009 -2.009 4.500) 5.322 7.065 ( 1.330 -1.330 -2.532) 3.154 7.249 ( -2.836 2.836 4.391) 5.947 8.138 ( 0.132 -0.132 -1.789) 1.799 10.554 ( 0.168 -0.168 0.064) 0.246 10.736 ( 0.973 -0.973 7.633) 7.756 11.150 ( -2.020 2.020 -8.899) 9.347 13.263 ( -4.249 4.249 0.561) 6.035 13.404 ( 4.887 -4.887 -2.026) 7.202 13.538 ( -1.670 1.670 5.577) 6.056 13.550 ( 4.218 -4.218 -0.552) 5.990 17.538 ( 0.524 -0.524 -0.786) 1.080 17.604 ( 2.219 -2.219 0.297) 3.153 17.627 ( -0.749 0.749 2.421) 2.642 17.850 ( -3.189 3.189 -1.985) 4.927 17.926 ( 1.110 -1.110 -2.445) 2.905 18.520 ( -2.525 2.525 -0.529) 3.610 28.247 ( 0.213 -0.213 0.865) 0.917 28.289 ( -0.149 0.149 -0.849) 0.875 31.531 ( -4.643 4.643 -8.514) 10.752 31.902 ( -1.568 1.568 -3.333) 4.003 32.215 ( -7.030 7.030 -4.455) 10.895 32.716 ( 4.337 -4.337 5.825) 8.459 32.734 ( 2.218 -2.218 3.606) 4.780 34.121 ( 5.775 -5.775 4.993) 9.572 ======================= Grid point 24 (18/35) ======================= q-point: (-0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.272 ( 16.071 -16.071 -2.378) 22.852 2.344 ( 14.929 -14.929 1.716) 21.182 2.798 ( 9.315 -9.315 -1.726) 13.286 3.304 ( -0.399 0.399 10.449) 10.464 3.332 ( -7.528 7.528 11.537) 15.698 3.527 ( -0.665 0.665 3.921) 4.032 3.728 ( 8.734 -8.734 0.615) 12.367 3.806 ( 0.358 -0.358 -2.234) 2.291 3.911 ( 9.392 -9.392 -9.727) 16.464 3.995 ( 22.906 -22.906 -6.276) 32.996 4.110 ( 1.347 -1.347 -17.906) 18.008 4.729 ( -9.776 9.776 7.803) 15.875 4.829 ( -4.631 4.631 -0.082) 6.550 4.907 ( -2.547 2.547 4.552) 5.805 4.989 ( -4.864 4.864 1.602) 7.063 5.102 ( 0.184 -0.184 2.938) 2.949 5.261 ( -6.736 6.736 12.046) 15.357 5.514 ( -1.616 1.616 -3.025) 3.792 5.539 ( -3.964 3.964 0.044) 5.606 5.656 ( -6.437 6.437 -12.827) 15.729 5.821 ( 1.246 -1.246 2.640) 3.174 6.264 ( -5.540 5.540 -4.397) 8.984 6.293 ( 1.732 -1.732 -4.092) 4.769 6.328 ( 0.587 -0.587 1.003) 1.302 6.420 ( -4.224 4.224 -1.677) 6.205 6.538 ( 4.683 -4.683 4.944) 8.265 6.717 ( 2.677 -2.677 2.611) 4.599 6.947 ( 5.047 -5.047 -2.977) 7.733 7.353 ( -1.659 1.659 3.206) 3.973 8.169 ( -3.237 3.237 0.550) 4.611 10.552 ( 0.097 -0.097 0.030) 0.141 10.742 ( 4.861 -4.861 5.019) 8.511 11.169 ( -6.521 6.521 -4.995) 10.488 13.279 ( 4.085 -4.085 -1.456) 5.958 13.373 ( -4.835 4.835 0.314) 6.845 13.440 ( 4.836 -4.836 -0.288) 6.845 13.632 ( -1.862 1.862 3.318) 4.236 17.525 ( -0.188 0.188 -0.779) 0.823 17.581 ( 0.288 -0.288 0.829) 0.924 17.683 ( -1.322 1.322 3.035) 3.565 17.865 ( 1.417 -1.417 -3.035) 3.637 17.904 ( -2.754 2.754 -0.892) 3.995 18.528 ( 0.999 -0.999 -1.023) 1.745 28.245 ( 0.645 -0.645 0.500) 1.040 28.289 ( -0.642 0.642 -0.502) 1.038 31.571 ( -5.646 5.646 -5.048) 9.446 31.914 ( -1.956 1.956 -1.680) 3.237 32.327 ( -5.806 5.806 -1.902) 8.428 32.643 ( 6.570 -6.570 3.071) 9.785 32.709 ( 2.519 -2.519 1.713) 3.953 34.075 ( 2.387 -2.387 3.350) 4.756 ======================= Grid point 25 (19/35) ======================= q-point: (-0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.844 ( 18.878 -18.878 0.000) 26.698 1.947 ( 18.760 -18.760 0.000) 26.531 2.515 ( 13.541 -13.541 0.000) 19.150 3.142 ( 19.356 -19.356 0.000) 27.374 3.286 ( 20.077 -20.077 0.000) 28.393 3.307 ( 30.772 -30.772 0.000) 43.518 3.556 ( -7.745 7.745 0.000) 10.953 3.738 ( -6.483 6.483 0.000) 9.168 3.778 ( -2.129 2.129 0.000) 3.011 3.899 ( -4.200 4.200 0.000) 5.940 3.984 ( -1.434 1.434 0.000) 2.028 4.761 ( 9.288 -9.288 0.000) 13.135 4.912 ( -4.399 4.399 0.000) 6.221 4.985 ( -2.232 2.232 0.000) 3.156 5.163 ( -7.540 7.540 0.000) 10.663 5.257 ( -10.978 10.978 0.000) 15.525 5.465 ( -2.618 2.618 0.000) 3.702 5.621 ( -4.367 4.367 0.000) 6.175 5.662 ( -6.773 6.773 0.000) 9.579 5.672 ( -4.602 4.602 0.000) 6.508 5.788 ( 2.515 -2.515 0.000) 3.557 6.240 ( -0.453 0.453 0.000) 0.641 6.319 ( 1.065 -1.065 0.000) 1.506 6.378 ( -5.561 5.561 0.000) 7.864 6.469 ( 3.217 -3.217 0.000) 4.549 6.506 ( -3.514 3.514 0.000) 4.969 6.675 ( 2.066 -2.066 0.000) 2.921 6.798 ( 6.059 -6.059 0.000) 8.569 7.402 ( -1.460 1.460 0.000) 2.065 8.275 ( -5.024 5.024 0.000) 7.105 10.551 ( -0.016 0.016 0.000) 0.023 10.662 ( 3.883 -3.883 0.000) 5.492 11.296 ( -6.119 6.119 0.000) 8.654 13.187 ( 3.124 -3.124 0.000) 4.419 13.324 ( 4.979 -4.979 0.000) 7.041 13.489 ( -4.995 4.995 0.000) 7.064 13.694 ( -1.768 1.768 0.000) 2.500 17.531 ( -0.849 0.849 0.000) 1.201 17.605 ( -1.738 1.738 0.000) 2.458 17.749 ( -2.100 2.100 0.000) 2.970 17.800 ( 1.908 -1.908 0.000) 2.699 17.949 ( -1.466 1.466 0.000) 2.073 18.462 ( 3.804 -3.804 0.000) 5.380 28.231 ( 0.730 -0.730 0.000) 1.032 28.304 ( -0.750 0.750 0.000) 1.061 31.676 ( -6.119 6.119 0.000) 8.654 31.951 ( -2.064 2.064 0.000) 2.918 32.435 ( -4.181 4.181 0.000) 5.913 32.490 ( 7.742 -7.742 0.000) 10.949 32.661 ( 2.388 -2.388 0.000) 3.377 34.077 ( -0.430 0.430 0.000) 0.608 ======================= Grid point 30 (20/35) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.941 ( 0.000 -0.000 25.212) 25.212 1.941 ( 0.000 -0.000 25.212) 25.212 2.911 ( 0.000 -0.000 27.019) 27.019 3.174 ( 0.000 -0.000 24.528) 24.528 3.174 ( 0.000 -0.000 24.528) 24.528 3.441 ( -0.000 0.000 -15.262) 15.262 3.541 ( -0.000 0.000 -12.404) 12.404 3.541 ( -0.000 0.000 -12.404) 12.404 3.566 ( 0.000 -0.000 43.357) 43.357 4.189 ( 0.000 -0.000 4.338) 4.338 4.189 ( 0.000 -0.000 4.338) 4.338 4.601 ( 0.000 -0.000 12.875) 12.875 4.717 ( -0.000 0.000 -20.123) 20.123 5.129 ( -0.000 0.000 -4.107) 4.107 5.129 ( -0.000 0.000 -4.107) 4.107 5.376 ( -0.000 0.000 -7.615) 7.615 5.406 ( -0.000 0.000 -9.518) 9.518 5.512 ( -0.000 0.000 -6.216) 6.216 5.512 ( -0.000 0.000 -6.216) 6.216 5.646 ( -0.000 0.000 -3.110) 3.110 5.646 ( -0.000 0.000 -3.110) 3.110 6.306 ( -0.000 0.000 -7.693) 7.693 6.306 ( -0.000 0.000 -7.693) 7.693 6.512 ( 0.000 -0.000 3.853) 3.853 6.665 ( 0.000 -0.000 11.179) 11.179 6.690 ( 0.000 -0.000 3.409) 3.409 6.690 ( 0.000 -0.000 3.409) 3.409 6.921 ( 0.000 -0.000 8.726) 8.726 7.048 ( -0.000 0.000 -11.274) 11.274 8.271 ( -0.000 0.000 -6.563) 6.563 10.563 ( 0.000 -0.000 0.077) 0.077 10.563 ( 0.000 -0.000 0.077) 0.077 11.308 ( -0.000 0.000 -5.279) 5.279 13.092 ( 0.000 -0.000 0.847) 0.847 13.400 ( 0.000 -0.000 6.889) 6.889 13.694 ( -0.000 0.000 -1.546) 1.546 13.719 ( -0.000 0.000 -1.068) 1.068 17.586 ( 0.000 -0.000 0.940) 0.940 17.586 ( 0.000 -0.000 0.940) 0.940 17.644 ( -0.000 0.000 -4.997) 4.997 17.990 ( -0.000 0.000 -0.942) 0.942 17.990 ( -0.000 0.000 -0.942) 0.942 18.145 ( 0.000 -0.000 1.999) 1.999 28.233 ( 0.000 -0.000 0.830) 0.830 28.308 ( -0.000 0.000 -0.669) 0.669 31.491 ( -0.000 0.000 -10.494) 10.494 31.893 ( -0.000 0.000 -4.927) 4.927 31.893 ( -0.000 0.000 -4.927) 4.927 32.766 ( 0.000 -0.000 5.754) 5.754 32.766 ( 0.000 -0.000 5.754) 5.754 34.431 ( 0.000 -0.000 4.252) 4.252 ======================= Grid point 31 (21/35) ======================= q-point: ( 0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.260 ( -3.903 3.903 21.225) 21.931 2.290 ( -6.334 6.334 21.345) 23.149 3.168 ( 3.113 -3.113 24.555) 24.946 3.235 ( 3.544 -3.544 -11.364) 12.421 3.337 ( 3.849 -3.849 -8.957) 10.481 3.463 ( -5.380 5.380 -12.049) 14.250 3.532 ( -8.461 8.461 18.191) 21.773 3.543 ( -6.924 6.924 15.125) 18.018 4.068 ( -2.920 2.920 35.432) 35.671 4.081 ( 11.142 -11.142 3.097) 16.059 4.270 ( -2.740 2.740 3.336) 5.113 4.484 ( -0.413 0.413 -19.465) 19.474 4.813 ( -3.668 3.668 11.045) 12.202 4.994 ( 4.809 -4.809 -6.316) 9.281 5.055 ( 1.860 -1.860 -6.465) 6.979 5.260 ( 2.166 -2.166 -10.069) 10.525 5.306 ( -2.491 2.491 -7.478) 8.266 5.442 ( -0.784 0.784 -10.801) 10.858 5.447 ( -1.778 1.778 -8.552) 8.914 5.600 ( 3.273 -3.273 2.717) 5.367 5.680 ( -2.415 2.415 1.892) 3.904 6.138 ( 5.260 -5.260 -6.520) 9.892 6.235 ( -1.426 1.426 -6.928) 7.215 6.503 ( 3.442 -3.442 2.173) 5.330 6.663 ( 4.688 -4.688 2.054) 6.941 6.747 ( -1.102 1.102 3.383) 3.725 6.758 ( 1.856 -1.856 8.220) 8.629 6.991 ( -3.311 3.311 -6.413) 7.940 7.060 ( -3.956 3.956 5.701) 7.988 8.188 ( 1.063 -1.063 -4.981) 5.203 10.562 ( 0.117 -0.117 0.076) 0.182 10.606 ( -3.456 3.456 1.009) 4.991 11.224 ( 2.356 -2.356 -4.699) 5.760 13.120 ( -1.696 1.696 0.617) 2.477 13.480 ( -0.723 0.723 5.361) 5.458 13.633 ( 3.734 -3.734 -1.140) 5.402 13.690 ( 1.629 -1.629 -0.753) 2.423 17.569 ( 0.852 -0.852 -1.877) 2.231 17.603 ( -0.266 0.266 1.515) 1.561 17.642 ( -2.224 2.224 -0.279) 3.157 17.872 ( 5.778 -5.778 -1.187) 8.258 17.969 ( 0.568 -0.568 -1.534) 1.732 18.281 ( -6.916 6.916 0.675) 9.804 28.243 ( -0.157 0.157 0.660) 0.696 28.297 ( 0.264 -0.264 -0.541) 0.657 31.397 ( -1.193 1.193 -7.875) 8.054 31.849 ( -0.624 0.624 -3.790) 3.891 31.901 ( -4.864 4.864 -4.268) 8.095 32.813 ( 1.008 -1.008 4.358) 4.585 32.819 ( 0.645 -0.645 4.710) 4.798 34.416 ( 4.804 -4.804 3.549) 7.665 ======================= Grid point 32 (22/35) ======================= q-point: ( 0.56 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.582 ( -4.893 4.893 15.936) 17.374 2.659 ( -5.103 5.103 12.862) 14.748 3.036 ( 2.747 -2.747 -4.986) 6.320 3.055 ( 7.628 -7.628 -11.163) 15.524 3.392 ( 2.152 -2.152 20.114) 20.343 3.496 ( -7.752 7.752 -8.786) 14.049 3.766 ( 1.354 -1.354 -7.207) 7.457 3.845 ( 7.540 -7.540 11.696) 15.827 3.972 ( -13.668 13.668 12.073) 22.790 4.292 ( 0.727 -0.727 -15.558) 15.592 4.346 ( -0.843 0.843 -1.122) 1.637 4.448 ( -1.873 1.873 18.265) 18.456 4.832 ( 4.367 -4.367 -3.840) 7.273 4.891 ( 3.167 -3.167 3.629) 5.764 5.037 ( -3.251 3.251 4.148) 6.193 5.044 ( 7.185 -7.185 -3.846) 10.865 5.286 ( 3.084 -3.084 -8.385) 9.451 5.355 ( -6.810 6.810 -5.231) 10.960 5.400 ( -2.472 2.472 -7.958) 8.693 5.539 ( 3.812 -3.812 -0.488) 5.413 5.772 ( -2.674 2.674 2.960) 4.802 6.022 ( -1.086 1.086 -3.365) 3.699 6.224 ( -3.368 3.368 -4.141) 6.312 6.431 ( 3.804 -3.804 0.866) 5.449 6.541 ( 6.628 -6.628 0.051) 9.374 6.766 ( 4.375 -4.375 5.609) 8.351 6.794 ( 0.087 -0.087 2.187) 2.191 7.000 ( -2.740 2.740 -4.910) 6.255 7.215 ( -4.155 4.155 3.807) 7.001 8.124 ( 0.669 -0.669 -2.023) 2.234 10.559 ( 0.183 -0.183 0.044) 0.263 10.743 ( -6.114 6.114 3.262) 9.241 11.093 ( 4.316 -4.316 -4.693) 7.700 13.182 ( -3.154 3.154 0.317) 4.472 13.512 ( 5.479 -5.479 -0.709) 7.781 13.553 ( -1.367 1.367 3.008) 3.576 13.629 ( 3.047 -3.047 -0.347) 4.323 17.534 ( 0.428 -0.428 -1.322) 1.454 17.632 ( -0.756 0.756 1.428) 1.784 17.685 ( 1.887 -1.887 2.709) 3.803 17.762 ( -0.538 0.538 -3.109) 3.201 17.931 ( 1.203 -1.203 -1.445) 2.232 18.428 ( -5.204 5.204 -0.001) 7.359 28.255 ( -0.276 0.276 0.522) 0.652 28.284 ( 0.425 -0.425 -0.480) 0.769 31.372 ( -2.773 2.773 -4.334) 5.845 31.837 ( -1.247 1.247 -2.005) 2.671 32.002 ( -7.138 7.138 -2.677) 10.444 32.818 ( 1.931 -1.931 2.242) 3.533 32.838 ( 1.775 -1.775 2.934) 3.862 34.313 ( 6.678 -6.678 2.344) 9.731 ======================= Grid point 33 (23/35) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.596 ( 12.186 -12.186 0.000) 17.233 2.700 ( 13.507 -13.507 0.000) 19.101 2.835 ( -3.962 3.962 0.000) 5.603 3.172 ( -11.000 11.000 0.000) 15.556 3.476 ( 8.349 -8.349 0.000) 11.807 3.534 ( 0.919 -0.919 0.000) 1.300 3.618 ( -7.530 7.530 0.000) 10.649 3.908 ( -1.177 1.177 0.000) 1.665 4.057 ( 9.320 -9.320 0.000) 13.180 4.188 ( 11.254 -11.254 0.000) 15.916 4.363 ( -3.304 3.304 0.000) 4.673 4.565 ( 4.597 -4.597 0.000) 6.502 4.655 ( -6.456 6.456 0.000) 9.130 4.897 ( -0.821 0.821 0.000) 1.161 4.961 ( 1.882 -1.882 0.000) 2.662 5.195 ( -6.571 6.571 0.000) 9.293 5.203 ( 1.595 -1.595 0.000) 2.256 5.405 ( -3.604 3.604 0.000) 5.097 5.457 ( 0.293 -0.293 0.000) 0.414 5.457 ( -4.603 4.603 0.000) 6.510 5.840 ( -1.167 1.167 0.000) 1.650 6.090 ( -5.784 5.784 0.000) 8.180 6.298 ( -4.818 4.818 0.000) 6.814 6.364 ( 2.220 -2.220 0.000) 3.139 6.384 ( 6.275 -6.275 0.000) 8.875 6.687 ( 5.213 -5.213 0.000) 7.372 6.786 ( 1.767 -1.767 0.000) 2.498 6.994 ( 0.926 -0.926 0.000) 1.310 7.321 ( -2.970 2.970 0.000) 4.201 8.119 ( -1.163 1.163 0.000) 1.645 10.555 ( 0.175 -0.175 0.000) 0.247 10.920 ( 6.597 -6.597 0.000) 9.329 10.951 ( -8.367 8.367 0.000) 11.833 13.269 ( -4.235 4.235 0.000) 5.989 13.380 ( 5.292 -5.292 0.000) 7.484 13.543 ( 4.176 -4.176 0.000) 5.906 13.608 ( -1.802 1.802 0.000) 2.548 17.520 ( 0.167 -0.167 0.000) 0.237 17.621 ( 2.746 -2.746 0.000) 3.884 17.667 ( -1.368 1.368 0.000) 1.935 17.821 ( -3.787 3.787 0.000) 5.355 17.887 ( 1.721 -1.721 0.000) 2.434 18.512 ( -2.072 2.072 0.000) 2.930 28.266 ( 0.713 -0.713 0.000) 1.009 28.270 ( -0.628 0.628 0.000) 0.887 31.427 ( -4.301 4.301 0.000) 6.082 31.860 ( -1.738 1.738 0.000) 2.457 32.157 ( -7.413 7.413 0.000) 10.484 32.779 ( 2.489 -2.489 0.000) 3.520 32.790 ( 4.190 -4.190 0.000) 5.926 34.183 ( 5.358 -5.358 0.000) 7.578 ======================= Grid point 40 (24/35) ======================= q-point: ( 0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.424 ( 0.000 -0.000 14.351) 14.351 2.424 ( 0.000 -0.000 14.351) 14.351 3.160 ( -0.000 0.000 -7.264) 7.264 3.260 ( -0.000 0.000 -9.530) 9.530 3.260 ( -0.000 0.000 -9.530) 9.530 3.512 ( 0.000 -0.000 23.256) 23.256 3.614 ( 0.000 -0.000 11.270) 11.270 3.614 ( 0.000 -0.000 11.270) 11.270 4.225 ( -0.000 0.000 -20.840) 20.840 4.267 ( 0.000 -0.000 1.772) 1.772 4.267 ( 0.000 -0.000 1.772) 1.772 4.451 ( 0.000 -0.000 32.795) 32.795 4.896 ( 0.000 -0.000 12.506) 12.506 5.007 ( -0.000 0.000 -3.901) 3.901 5.007 ( -0.000 0.000 -3.901) 3.901 5.076 ( -0.000 0.000 -19.298) 19.298 5.170 ( -0.000 0.000 -11.069) 11.069 5.341 ( -0.000 0.000 -5.678) 5.678 5.341 ( -0.000 0.000 -5.678) 5.678 5.686 ( 0.000 -0.000 3.157) 3.157 5.686 ( 0.000 -0.000 3.157) 3.157 6.147 ( -0.000 0.000 -4.927) 4.927 6.147 ( -0.000 0.000 -4.927) 4.927 6.573 ( 0.000 -0.000 1.366) 1.366 6.755 ( 0.000 -0.000 1.698) 1.698 6.755 ( 0.000 -0.000 1.698) 1.698 6.810 ( -0.000 0.000 -0.658) 0.658 6.902 ( 0.000 -0.000 0.757) 0.757 7.076 ( 0.000 -0.000 3.820) 3.820 8.152 ( -0.000 0.000 -3.039) 3.039 10.564 ( 0.000 -0.000 0.048) 0.048 10.564 ( 0.000 -0.000 0.048) 0.048 11.215 ( -0.000 0.000 -2.317) 2.317 13.106 ( 0.000 -0.000 0.331) 0.331 13.520 ( 0.000 -0.000 2.928) 2.928 13.668 ( -0.000 0.000 -0.621) 0.621 13.701 ( -0.000 0.000 -0.422) 0.422 17.555 ( -0.000 0.000 -2.222) 2.222 17.615 ( 0.000 -0.000 1.075) 1.075 17.615 ( 0.000 -0.000 1.075) 1.075 17.961 ( -0.000 0.000 -1.086) 1.086 17.961 ( -0.000 0.000 -1.086) 1.086 18.179 ( 0.000 -0.000 0.815) 0.815 28.247 ( 0.000 -0.000 0.366) 0.366 28.296 ( -0.000 0.000 -0.284) 0.284 31.314 ( -0.000 0.000 -4.241) 4.241 31.807 ( -0.000 0.000 -2.092) 2.092 31.807 ( -0.000 0.000 -2.092) 2.092 32.865 ( 0.000 -0.000 2.417) 2.417 32.865 ( 0.000 -0.000 2.417) 2.417 34.502 ( 0.000 -0.000 1.682) 1.682 ======================= Grid point 41 (25/35) ======================= q-point: (-0.44 -0.56 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.564 ( -4.242 4.242 0.000) 5.999 2.590 ( -6.209 6.209 0.000) 8.781 3.082 ( 3.007 -3.007 0.000) 4.253 3.139 ( 5.074 -5.074 0.000) 7.176 3.271 ( -5.876 5.876 0.000) 8.310 3.634 ( 3.236 -3.236 0.000) 4.577 3.694 ( -0.479 0.479 0.000) 0.677 3.778 ( -8.308 8.308 0.000) 11.749 4.123 ( -3.813 3.813 0.000) 5.392 4.149 ( 9.476 -9.476 0.000) 13.401 4.301 ( -1.943 1.943 0.000) 2.747 4.654 ( 5.468 -5.468 0.000) 7.733 4.859 ( 0.434 -0.434 0.000) 0.614 4.989 ( -1.801 1.801 0.000) 2.548 5.001 ( 3.524 -3.524 0.000) 4.984 5.045 ( -2.705 2.705 0.000) 3.825 5.147 ( -7.707 7.707 0.000) 10.900 5.277 ( 2.486 -2.486 0.000) 3.516 5.317 ( -0.824 0.824 0.000) 1.165 5.655 ( 4.156 -4.156 0.000) 5.877 5.733 ( -2.122 2.122 0.000) 3.001 6.048 ( 4.254 -4.254 0.000) 6.016 6.136 ( -1.781 1.781 0.000) 2.519 6.529 ( 3.775 -3.775 0.000) 5.339 6.691 ( 5.558 -5.558 0.000) 7.861 6.789 ( -1.401 1.401 0.000) 1.982 6.868 ( -4.757 4.757 0.000) 6.728 6.886 ( 2.513 -2.513 0.000) 3.554 7.145 ( -3.582 3.582 0.000) 5.066 8.127 ( 0.604 -0.604 0.000) 0.854 10.563 ( 0.119 -0.119 0.000) 0.168 10.620 ( -4.630 4.630 0.000) 6.548 11.165 ( 3.100 -3.100 0.000) 4.385 13.127 ( -1.689 1.689 0.000) 2.389 13.546 ( -0.756 0.756 0.000) 1.069 13.619 ( 3.743 -3.743 0.000) 5.293 13.680 ( 1.588 -1.588 0.000) 2.246 17.535 ( 0.441 -0.441 0.000) 0.623 17.626 ( -0.409 0.409 0.000) 0.578 17.655 ( -2.636 2.636 0.000) 3.729 17.851 ( 6.397 -6.397 0.000) 9.047 17.946 ( 0.716 -0.716 0.000) 1.012 18.289 ( -6.531 6.531 0.000) 9.236 28.251 ( -0.180 0.180 0.000) 0.254 28.291 ( 0.309 -0.309 0.000) 0.437 31.302 ( -1.177 1.177 0.000) 1.665 31.803 ( -0.669 0.669 0.000) 0.946 31.849 ( -4.494 4.494 0.000) 6.355 32.867 ( 1.097 -1.097 0.000) 1.552 32.876 ( 0.376 -0.376 0.000) 0.532 34.459 ( 4.434 -4.434 0.000) 6.271 ======================= Grid point 104 (26/35) ======================= q-point: ( 0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.471 ( 0.000 12.454 25.012) 27.941 1.541 ( 0.000 16.032 24.255) 29.074 2.309 ( 0.000 3.692 21.763) 22.074 2.704 ( 0.000 19.177 43.865) 47.874 2.727 ( 0.000 14.748 26.265) 30.122 2.813 ( 0.000 18.656 26.331) 32.270 3.700 ( -0.000 -5.000 -10.601) 11.721 3.814 ( -0.000 -0.108 -10.214) 10.215 3.835 ( -0.000 0.049 -7.627) 7.627 3.970 ( -0.000 -4.763 0.310) 4.773 4.060 ( -0.000 -3.523 2.438) 4.284 4.511 ( 0.000 11.325 10.715) 15.591 4.999 ( -0.000 -4.403 -7.023) 8.289 5.071 ( -0.000 -5.006 0.000) 5.006 5.251 ( -0.000 1.446 -7.003) 7.151 5.478 ( -0.000 -7.715 -8.846) 11.737 5.526 ( -0.000 -3.060 0.695) 3.138 5.552 ( 0.000 5.414 -5.190) 7.499 5.694 ( 0.000 5.791 0.095) 5.792 5.797 ( -0.000 -4.486 -10.940) 11.824 5.838 ( -0.000 -4.758 -6.944) 8.418 6.250 ( 0.000 -3.514 3.887) 5.240 6.354 ( 0.000 -3.045 5.299) 6.112 6.454 ( -0.000 -1.139 -6.294) 6.397 6.466 ( -0.000 -1.384 0.677) 1.541 6.575 ( -0.000 -3.296 -0.578) 3.346 6.646 ( 0.000 1.039 1.832) 2.106 6.735 ( 0.000 0.728 8.851) 8.880 7.382 ( -0.000 2.701 -8.723) 9.132 8.378 ( -0.000 -3.536 -5.797) 6.790 10.558 ( -0.000 -0.336 0.303) 0.452 10.588 ( 0.000 2.291 1.082) 2.533 11.401 ( -0.000 -2.926 -5.583) 6.303 13.108 ( 0.000 3.084 1.082) 3.268 13.250 ( 0.000 1.720 6.981) 7.189 13.634 ( -0.000 -6.941 -2.038) 7.234 13.730 ( -0.000 -1.193 -1.427) 1.860 17.563 ( -0.000 -1.682 -1.146) 2.036 17.627 ( -0.000 1.603 -2.364) 2.856 17.770 ( -0.000 0.182 -4.184) 4.187 17.816 ( -0.000 -5.511 2.529) 6.064 17.976 ( -0.000 -0.880 0.679) 1.112 18.309 ( 0.000 9.475 2.096) 9.704 28.218 ( 0.000 0.409 0.781) 0.881 28.318 ( -0.000 -0.462 -0.710) 0.847 31.755 ( -0.000 -0.819 -10.448) 10.480 31.983 ( -0.000 -1.496 -3.817) 4.100 32.188 ( 0.000 13.481 -4.176) 14.113 32.563 ( -0.000 -5.389 3.212) 6.273 32.656 ( 0.000 1.204 6.230) 6.345 34.194 ( -0.000 -8.331 4.774) 9.602 ======================= Grid point 105 (27/35) ======================= q-point: ( 0.44 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.925 ( -4.827 13.054 21.763) 25.833 2.010 ( -3.174 14.173 22.274) 26.591 2.612 ( -0.553 5.330 20.672) 21.356 3.197 ( -1.198 10.684 17.700) 20.709 3.291 ( 2.363 12.015 15.645) 19.868 3.419 ( -4.015 18.847 30.197) 35.821 3.546 ( -5.127 0.082 -3.275) 6.084 3.611 ( 7.082 1.140 -5.166) 8.839 3.768 ( 5.794 -5.979 1.593) 8.477 3.896 ( -8.013 2.511 -7.997) 11.596 4.158 ( -14.191 -4.026 2.406) 14.946 4.738 ( 2.895 8.422 8.748) 12.484 4.847 ( 2.180 -1.047 -10.481) 10.757 4.973 ( 3.252 -4.630 -3.445) 6.624 5.134 ( 2.995 -7.995 -8.813) 12.270 5.277 ( -1.029 -8.692 -7.848) 11.756 5.445 ( 10.154 -7.099 -5.320) 13.483 5.506 ( 0.804 2.549 -1.009) 2.857 5.615 ( 1.354 -2.244 -6.157) 6.691 5.739 ( 1.034 3.487 -1.819) 4.066 5.780 ( -9.164 -2.538 -7.516) 12.121 6.207 ( -0.526 1.511 -3.477) 3.828 6.356 ( 0.735 -2.198 1.904) 2.999 6.387 ( -4.033 -2.642 -6.311) 7.942 6.497 ( 2.916 -0.970 5.752) 6.521 6.517 ( -0.776 -5.161 -0.706) 5.267 6.679 ( 1.988 0.964 3.707) 4.315 6.873 ( -1.422 1.822 11.128) 11.365 7.326 ( 1.427 3.554 -6.576) 7.610 8.257 ( 1.465 -3.926 -5.433) 6.861 10.558 ( 0.222 -0.303 0.647) 0.748 10.639 ( 1.531 3.649 2.970) 4.948 11.293 ( -1.435 -4.044 -6.898) 8.124 13.175 ( -1.656 4.371 1.262) 4.841 13.359 ( -0.465 2.321 7.165) 7.546 13.518 ( 0.768 -7.416 -2.588) 7.892 13.675 ( 3.393 -1.766 -1.441) 4.087 17.544 ( -0.943 -1.455 -0.354) 1.770 17.603 ( 1.347 -0.923 -0.282) 1.657 17.701 ( 3.387 -0.868 -2.289) 4.179 17.826 ( -2.768 1.090 -0.451) 3.009 17.961 ( -0.487 -2.005 -0.702) 2.180 18.442 ( -2.536 6.504 1.272) 7.096 28.232 ( 0.100 0.468 0.799) 0.931 28.304 ( -0.085 -0.551 -0.757) 0.940 31.650 ( -4.128 -0.754 -10.216) 11.045 31.932 ( -2.157 -1.031 -4.617) 5.199 32.294 ( 1.483 15.160 -5.061) 16.051 32.530 ( -2.604 -8.681 2.591) 9.426 32.739 ( 3.188 1.166 8.651) 9.294 34.131 ( 4.238 -7.048 5.048) 9.650 ======================= Grid point 106 (28/35) ======================= q-point: ( 0.56 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.326 ( -0.416 9.542 15.898) 18.547 2.389 ( 1.451 5.689 16.613) 17.620 2.888 ( -1.164 3.118 14.525) 14.901 3.141 ( 7.066 -3.208 -8.528) 11.530 3.247 ( 8.107 -0.772 -1.701) 8.320 3.428 ( 12.739 -6.576 3.066) 14.660 3.791 ( -4.202 6.203 1.524) 7.646 3.849 ( -8.535 5.428 6.295) 11.914 3.979 ( -7.788 11.146 7.431) 15.495 4.140 ( -9.161 10.410 17.132) 22.041 4.321 ( -13.732 -0.044 2.157) 13.900 4.612 ( 7.836 -6.549 -11.793) 15.600 4.756 ( 2.296 -2.403 -5.768) 6.657 4.857 ( 6.222 -2.133 -1.222) 6.690 4.972 ( 1.642 -3.570 -3.619) 5.342 5.050 ( 6.868 -1.962 -1.979) 7.412 5.172 ( 9.983 -8.788 -1.076) 13.344 5.524 ( -2.761 -0.358 -3.954) 4.836 5.573 ( -3.773 0.154 0.543) 3.815 5.744 ( 2.217 4.560 -3.042) 5.913 5.766 ( -10.200 -3.237 -8.122) 13.434 6.250 ( -4.837 5.669 -4.518) 8.715 6.336 ( 0.262 -1.436 -0.800) 1.665 6.351 ( -5.687 -2.626 -3.449) 7.151 6.430 ( -1.307 -3.823 -4.098) 5.755 6.518 ( 6.806 -0.787 7.739) 10.336 6.703 ( 4.014 0.392 4.778) 6.252 7.040 ( -2.197 1.221 8.578) 8.938 7.264 ( 3.172 1.538 -4.329) 5.583 8.157 ( 0.593 -1.858 -2.744) 3.366 10.560 ( 0.556 -0.122 0.741) 0.934 10.691 ( 4.187 2.093 5.091) 6.916 11.204 ( -4.980 -2.223 -7.479) 9.256 13.273 ( -2.663 5.642 1.315) 6.377 13.392 ( 1.188 -6.763 -2.867) 7.441 13.475 ( -0.865 2.464 6.613) 7.110 13.584 ( 5.472 -2.239 -1.198) 6.033 17.537 ( -0.149 -0.679 0.051) 0.697 17.588 ( 0.300 -0.844 1.296) 1.575 17.639 ( 2.824 -0.015 -0.881) 2.959 17.872 ( -2.774 2.552 -1.517) 4.063 17.929 ( -1.097 -2.483 -1.669) 3.186 18.527 ( -2.001 2.304 -0.344) 3.071 28.242 ( 0.502 0.207 0.713) 0.896 28.294 ( -0.484 -0.249 -0.693) 0.881 31.598 ( -7.254 -0.270 -9.244) 11.753 31.904 ( -3.654 -0.381 -4.500) 5.810 32.376 ( 2.573 10.345 -2.786) 11.018 32.488 ( -4.872 -7.923 -0.132) 9.302 32.796 ( 6.730 0.569 8.930) 11.196 34.073 ( 5.629 -2.809 5.467) 8.334 ======================= Grid point 114 (29/35) ======================= q-point: ( 0.44 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.038 ( 0.000 8.142 23.466) 24.838 2.105 ( 0.000 12.214 24.067) 26.989 2.858 ( 0.000 -1.619 24.639) 24.693 3.306 ( 0.000 10.219 22.745) 24.935 3.342 ( 0.000 4.651 4.250) 6.301 3.429 ( 0.000 4.457 0.443) 4.479 3.563 ( 0.000 4.067 -2.577) 4.815 3.568 ( -0.000 3.004 -8.260) 8.789 3.698 ( 0.000 8.664 28.659) 29.940 4.033 ( -0.000 -8.933 4.399) 9.957 4.128 ( -0.000 -5.284 3.014) 6.083 4.707 ( -0.000 0.128 -16.736) 16.736 4.757 ( 0.000 9.311 10.300) 13.885 5.008 ( -0.000 -7.846 -6.638) 10.277 5.133 ( -0.000 -2.028 -4.989) 5.386 5.278 ( -0.000 -7.307 -7.246) 10.291 5.455 ( -0.000 4.372 -4.651) 6.383 5.500 ( -0.000 0.146 -6.410) 6.412 5.573 ( -0.000 -5.994 -3.340) 6.862 5.618 ( -0.000 2.846 -9.895) 10.296 5.674 ( 0.000 3.067 -1.828) 3.571 6.197 ( -0.000 -5.152 -5.450) 7.500 6.281 ( -0.000 -1.875 -8.185) 8.397 6.444 ( -0.000 -4.485 2.698) 5.234 6.582 ( -0.000 -7.605 1.132) 7.689 6.640 ( 0.000 -1.849 10.266) 10.431 6.722 ( 0.000 1.694 4.130) 4.464 6.965 ( 0.000 2.167 9.847) 10.083 7.164 ( -0.000 7.771 -9.501) 12.274 8.238 ( -0.000 -2.642 -5.875) 6.441 10.571 ( 0.000 0.405 0.833) 0.926 10.615 ( 0.000 4.444 1.149) 4.590 11.260 ( -0.000 -4.069 -6.162) 7.384 13.131 ( 0.000 3.392 0.883) 3.505 13.417 ( 0.000 1.426 6.883) 7.029 13.594 ( -0.000 -7.771 -1.416) 7.899 13.698 ( -0.000 -1.475 -1.214) 1.911 17.554 ( -0.000 -1.752 -0.017) 1.752 17.617 ( 0.000 1.374 1.261) 1.865 17.671 ( -0.000 1.352 -3.726) 3.963 17.842 ( -0.000 -5.248 -0.316) 5.257 17.969 ( -0.000 -1.833 -1.214) 2.199 18.339 ( 0.000 9.605 0.695) 9.630 28.237 ( 0.000 0.370 0.810) 0.891 28.301 ( -0.000 -0.511 -0.699) 0.866 31.508 ( -0.000 1.013 -10.088) 10.139 31.873 ( -0.000 -1.364 -4.945) 5.129 32.056 ( 0.000 13.105 -5.959) 14.396 32.667 ( -0.000 -8.315 4.901) 9.652 32.820 ( 0.000 3.917 6.965) 7.991 34.315 ( -0.000 -8.577 5.055) 9.956 ======================= Grid point 115 (30/35) ======================= q-point: ( 0.56 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.403 ( -3.001 8.492 18.770) 20.819 2.519 ( -1.175 10.384 20.739) 23.223 3.032 ( -0.458 -6.798 5.092) 8.506 3.190 ( 8.452 -1.820 -2.853) 9.104 3.319 ( 10.404 2.926 -1.380) 10.895 3.557 ( -7.230 1.442 -6.717) 9.974 3.701 ( -6.405 4.734 8.864) 11.917 3.844 ( -6.143 14.601 13.346) 20.713 3.857 ( 11.013 -4.154 2.317) 11.997 4.190 ( -6.793 5.056 20.567) 22.242 4.217 ( -10.851 -2.306 5.584) 12.420 4.531 ( 2.719 2.637 -14.332) 14.824 4.802 ( 1.680 -8.742 -3.507) 9.568 4.914 ( 3.067 0.934 0.628) 3.267 5.017 ( 2.807 -3.206 -1.215) 4.431 5.129 ( 5.569 -3.177 -3.567) 7.337 5.352 ( 5.499 -6.401 -5.659) 10.160 5.428 ( -2.243 2.821 -6.834) 7.726 5.486 ( -1.551 0.078 -5.259) 5.483 5.579 ( -3.443 0.244 -5.183) 6.227 5.719 ( -2.233 1.848 0.354) 2.920 6.103 ( 1.398 3.601 -4.819) 6.176 6.226 ( -7.016 -0.990 -5.794) 9.153 6.405 ( 2.012 -3.876 1.497) 4.617 6.480 ( 0.544 -9.631 -0.663) 9.669 6.696 ( 3.916 -2.445 7.809) 9.072 6.782 ( 1.880 1.296 4.457) 5.008 7.090 ( 0.000 2.388 4.119) 4.761 7.170 ( -2.348 5.399 -3.852) 7.036 8.150 ( 0.506 -1.909 -3.510) 4.028 10.579 ( 1.646 0.859 0.994) 2.106 10.716 ( -2.002 5.789 3.472) 7.041 11.127 ( -0.167 -5.552 -6.816) 8.793 13.198 ( -1.393 5.066 0.747) 5.306 13.474 ( 1.362 -8.531 -1.275) 8.733 13.511 ( -0.618 1.953 5.398) 5.773 13.647 ( 2.982 -2.104 -0.903) 3.759 17.537 ( -0.580 -1.166 -0.766) 1.511 17.630 ( 1.494 0.310 1.763) 2.332 17.657 ( 0.638 -1.082 0.105) 1.260 17.800 ( -0.466 1.600 -2.052) 2.644 17.928 ( -0.696 -2.829 -1.870) 3.462 18.451 ( -2.337 5.887 -0.155) 6.336 28.250 ( 0.060 0.415 0.689) 0.807 28.287 ( -0.006 -0.561 -0.626) 0.840 31.435 ( -2.717 1.426 -7.500) 8.104 31.824 ( -3.013 -1.384 -3.954) 5.160 32.158 ( 0.025 15.290 -5.141) 16.131 32.612 ( -3.084 -12.449 3.397) 13.268 32.923 ( 4.580 4.689 6.249) 9.056 34.250 ( 3.714 -7.455 4.354) 9.398 ======================= Grid point 116 (31/35) ======================= q-point: (-0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.614 ( 11.980 -7.929 1.464) 14.440 2.658 ( 9.274 -0.707 12.382) 15.486 2.942 ( 4.865 -0.877 -9.113) 10.368 3.102 ( -7.797 5.993 8.386) 12.924 3.401 ( 8.228 0.548 12.486) 14.964 3.536 ( -2.167 -3.596 -0.215) 4.204 3.685 ( -0.640 2.919 -4.691) 5.562 3.872 ( 1.624 1.405 1.007) 2.372 4.127 ( 1.693 -5.644 3.644) 6.929 4.183 ( 0.562 -5.328 -15.005) 15.933 4.362 ( 2.201 -1.516 -0.813) 2.793 4.501 ( -4.414 4.315 7.408) 9.642 4.706 ( 2.829 -3.746 -5.438) 7.184 4.868 ( -3.038 2.495 3.052) 4.977 4.929 ( 3.054 -0.269 5.400) 6.210 5.173 ( 1.095 3.955 7.055) 8.162 5.204 ( 2.477 -0.725 1.737) 3.111 5.419 ( -3.394 0.005 -3.544) 4.906 5.480 ( -7.383 2.673 -7.272) 10.702 5.540 ( 0.687 3.284 -7.531) 8.245 5.776 ( -4.197 -2.146 2.597) 5.381 6.126 ( -4.759 4.815 -4.299) 8.020 6.282 ( -6.108 3.830 -1.380) 7.341 6.324 ( 1.244 -8.224 -1.474) 8.447 6.381 ( 1.549 -1.818 -0.015) 2.389 6.684 ( 6.533 -1.769 4.969) 8.396 6.798 ( 3.987 -0.110 2.810) 4.879 7.077 ( 5.092 2.834 -3.596) 6.848 7.257 ( -5.939 -1.101 2.629) 6.588 8.119 ( -1.175 0.500 -0.701) 1.457 10.577 ( 2.115 1.004 0.530) 2.401 10.830 ( 1.795 -1.501 6.799) 7.191 11.020 ( -5.248 1.258 -7.985) 9.638 13.293 ( -2.181 6.552 0.477) 6.922 13.348 ( 1.888 -7.576 -0.979) 7.868 13.565 ( 5.065 -2.583 -0.446) 5.703 13.596 ( -1.160 2.203 3.092) 3.969 17.524 ( -0.227 -0.080 -0.827) 0.861 17.623 ( 2.760 -1.197 1.314) 3.283 17.652 ( -0.732 0.461 1.324) 1.581 17.837 ( -2.394 3.408 -0.896) 4.260 17.880 ( -0.578 -2.483 -2.111) 3.310 18.510 ( -1.738 0.912 -0.647) 2.067 28.259 ( 0.423 -0.149 0.728) 0.856 28.277 ( -0.358 0.109 -0.706) 0.799 31.433 ( -5.386 1.816 -4.146) 7.035 31.819 ( -4.783 -1.099 -2.191) 5.374 32.282 ( 0.696 14.871 -2.842) 15.156 32.530 ( -5.758 -15.589 1.616) 16.697 32.951 ( 8.698 3.076 3.739) 9.955 34.180 ( 4.971 -2.504 2.827) 6.243 ======================= Grid point 117 (32/35) ======================= q-point: (-0.22 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.291 ( 19.008 -13.086 -0.000) 23.077 2.404 ( 20.861 -12.795 -0.000) 24.473 2.861 ( 13.173 -0.890 -0.000) 13.203 3.313 ( -10.090 1.373 0.000) 10.183 3.466 ( -4.430 4.756 -0.000) 6.499 3.514 ( 10.038 -3.656 -0.000) 10.683 3.675 ( -7.748 -4.725 0.000) 9.075 3.838 ( 15.182 -17.007 0.000) 22.797 3.885 ( 8.087 -0.691 -0.000) 8.116 3.984 ( 0.578 5.592 -0.000) 5.622 4.018 ( 26.325 -17.051 -0.000) 31.364 4.725 ( -11.979 -0.347 0.000) 11.984 4.790 ( -10.074 9.560 0.000) 13.888 4.934 ( 0.554 -0.741 0.000) 0.925 5.013 ( -4.172 6.125 -0.000) 7.411 5.142 ( 2.131 0.917 -0.000) 2.320 5.392 ( -3.897 9.161 -0.000) 9.955 5.509 ( -8.391 2.920 0.000) 8.884 5.516 ( -5.062 0.259 0.000) 5.069 5.519 ( -3.227 4.955 -0.000) 5.913 5.796 ( -2.682 -4.330 0.000) 5.093 6.213 ( -0.951 -6.127 0.000) 6.200 6.223 ( -7.549 3.953 0.000) 8.521 6.365 ( 1.891 1.756 -0.000) 2.581 6.405 ( -4.249 6.355 -0.000) 7.645 6.616 ( 8.147 -0.618 -0.000) 8.170 6.755 ( 4.544 -1.231 -0.000) 4.707 6.989 ( 8.831 -0.046 -0.000) 8.831 7.312 ( -6.123 -3.906 0.000) 7.262 8.168 ( -3.868 2.969 0.000) 4.876 10.568 ( 1.615 0.701 -0.000) 1.761 10.754 ( 3.816 -7.200 0.000) 8.149 11.130 ( -7.822 6.947 0.000) 10.462 13.242 ( 1.729 -5.943 0.000) 6.190 13.405 ( -2.479 7.541 -0.000) 7.938 13.465 ( 6.449 -2.718 -0.000) 6.998 13.655 ( -1.504 2.129 -0.000) 2.607 17.524 ( -0.013 0.731 -0.000) 0.731 17.604 ( 1.685 1.117 -0.000) 2.022 17.686 ( -2.728 0.111 0.000) 2.731 17.830 ( 0.237 -2.557 0.000) 2.568 17.907 ( -2.156 3.444 -0.000) 4.064 18.499 ( -0.107 -3.750 0.000) 3.751 28.249 ( 0.763 -0.672 -0.000) 1.016 28.286 ( -0.713 0.741 -0.000) 1.028 31.506 ( -7.787 1.821 0.000) 7.997 31.857 ( -5.381 -0.359 0.000) 5.393 32.413 ( 1.669 12.687 -0.000) 12.796 32.423 ( -6.852 -17.181 0.000) 18.497 32.879 ( 10.577 0.425 -0.000) 10.586 34.147 ( 5.001 3.585 -0.000) 6.153 ======================= Grid point 124 (33/35) ======================= q-point: ( 0.56 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.491 ( 0.000 5.619 13.551) 14.670 2.591 ( 0.000 12.544 15.705) 20.099 3.087 ( 0.000 -6.304 -6.178) 8.826 3.255 ( 0.000 -1.237 -6.834) 6.945 3.292 ( 0.000 2.510 -11.044) 11.326 3.472 ( -0.000 1.216 19.599) 19.636 3.716 ( 0.000 7.468 11.261) 13.513 3.768 ( -0.000 8.532 3.057) 9.063 4.105 ( 0.000 -10.352 1.088) 10.409 4.162 ( 0.000 -3.568 0.719) 3.640 4.337 ( 0.000 4.514 -12.191) 13.000 4.431 ( 0.000 -1.520 23.688) 23.737 4.875 ( 0.000 -5.669 -1.904) 5.981 4.943 ( -0.000 -0.701 3.389) 3.460 5.040 ( 0.000 1.360 -1.290) 1.875 5.120 ( 0.000 2.347 -5.277) 5.775 5.265 ( -0.000 5.843 -9.692) 11.317 5.282 ( 0.000 -3.788 -8.133) 8.972 5.399 ( 0.000 3.865 -7.563) 8.493 5.620 ( -0.000 -5.167 2.994) 5.972 5.701 ( 0.000 0.883 2.662) 2.805 6.086 ( 0.000 -1.395 -3.307) 3.589 6.115 ( 0.000 -2.381 -4.973) 5.513 6.488 ( -0.000 -5.259 1.053) 5.363 6.610 ( -0.000 -10.359 0.875) 10.395 6.794 ( 0.000 0.705 2.175) 2.287 6.840 ( 0.000 0.166 5.945) 5.948 6.978 ( 0.000 8.115 -6.105) 10.155 7.136 ( 0.000 2.822 4.131) 5.003 8.135 ( 0.000 -1.301 -2.563) 2.875 10.590 ( 0.000 1.796 0.608) 1.896 10.636 ( -0.000 6.000 0.513) 6.022 11.147 ( 0.000 -5.708 -2.920) 6.411 13.146 ( -0.000 3.523 0.345) 3.540 13.537 ( 0.000 1.445 2.958) 3.293 13.571 ( 0.000 -7.806 -0.547) 7.825 13.678 ( -0.000 -1.655 -0.467) 1.719 17.536 ( 0.000 -1.152 -1.222) 1.679 17.634 ( 0.000 1.101 0.141) 1.110 17.665 ( 0.000 3.367 2.174) 4.008 17.811 ( 0.000 -6.743 -1.709) 6.956 17.936 ( -0.000 -2.168 -1.157) 2.457 18.348 ( 0.000 8.745 0.155) 8.746 28.251 ( 0.000 0.342 0.358) 0.495 28.289 ( -0.000 -0.543 -0.296) 0.619 31.335 ( -0.000 1.571 -4.173) 4.459 31.787 ( -0.000 -1.546 -2.119) 2.623 31.953 ( -0.000 11.914 -2.493) 12.172 32.754 ( -0.000 -9.401 2.174) 9.649 32.939 ( -0.000 5.658 2.863) 6.341 34.401 ( -0.000 -7.693 2.044) 7.960 ======================= Grid point 125 (34/35) ======================= q-point: (-0.33 -0.56 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.678 ( -4.913 5.922 -0.000) 7.694 2.829 ( 5.155 6.194 -0.000) 8.058 2.994 ( -3.888 0.831 0.000) 3.976 3.035 ( 15.170 -4.718 -0.000) 15.886 3.370 ( -12.665 1.843 0.000) 12.798 3.634 ( 6.461 3.705 -0.000) 7.448 3.696 ( 7.154 -1.941 -0.000) 7.412 3.939 ( 4.024 -5.926 0.000) 7.163 3.977 ( -13.597 6.334 0.000) 15.000 4.262 ( -4.295 -4.945 0.000) 6.550 4.263 ( 2.808 7.398 -0.000) 7.913 4.516 ( -3.452 -4.459 0.000) 5.640 4.821 ( 7.716 -3.501 -0.000) 8.473 4.893 ( -0.089 -3.869 0.000) 3.870 5.045 ( 4.490 -1.215 -0.000) 4.651 5.128 ( -0.533 6.342 -0.000) 6.364 5.180 ( -2.529 -3.040 0.000) 3.955 5.336 ( -4.645 6.901 -0.000) 8.319 5.372 ( 1.454 2.283 -0.000) 2.707 5.540 ( 4.184 -5.007 0.000) 6.525 5.754 ( -4.722 -0.573 0.000) 4.757 6.032 ( 1.355 2.665 -0.000) 2.989 6.152 ( -6.848 2.162 0.000) 7.181 6.424 ( 2.254 -4.279 0.000) 4.837 6.475 ( 1.331 -11.350 0.000) 11.427 6.790 ( 2.112 -2.186 0.000) 3.040 6.860 ( 4.392 1.044 -0.000) 4.515 7.024 ( 1.077 7.147 -0.000) 7.228 7.212 ( -4.833 0.765 0.000) 4.893 8.108 ( -0.056 -0.685 0.000) 0.687 10.593 ( 2.928 1.956 -0.000) 3.521 10.769 ( -6.489 8.053 -0.000) 10.342 11.031 ( 2.635 -8.140 0.000) 8.556 13.207 ( -1.304 5.281 -0.000) 5.439 13.459 ( 1.593 -8.768 0.000) 8.912 13.578 ( -0.687 1.984 -0.000) 2.099 13.636 ( 2.817 -2.230 -0.000) 3.592 17.520 ( -0.220 -0.589 0.000) 0.628 17.645 ( -0.185 0.757 -0.000) 0.779 17.703 ( 3.174 -4.729 0.000) 5.695 17.749 ( -2.008 5.058 -0.000) 5.442 17.900 ( -0.337 -3.126 0.000) 3.144 18.448 ( -2.293 5.231 -0.000) 5.712 28.260 ( -0.244 0.516 -0.000) 0.570 28.278 ( 0.319 -0.684 0.000) 0.755 31.343 ( -2.305 1.898 0.000) 2.986 31.775 ( -3.246 -1.676 0.000) 3.654 32.095 ( -0.059 14.784 -0.000) 14.784 32.655 ( -3.395 -13.288 0.000) 13.715 32.998 ( 4.865 5.933 -0.000) 7.673 34.303 ( 3.440 -7.028 0.000) 7.824 ======================= Grid point 209 (35/35) ======================= q-point: ( 0.67 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.659 ( 0.000 7.879 10.804) 13.372 2.876 ( -0.000 10.031 18.547) 21.086 2.906 ( 0.000 -8.016 -3.722) 8.838 3.172 ( 0.000 -6.713 -5.818) 8.884 3.356 ( 0.000 2.430 -13.804) 14.016 3.574 ( -0.000 6.503 15.206) 16.538 3.773 ( 0.000 -6.036 9.013) 10.848 3.902 ( 0.000 1.273 -9.352) 9.438 3.994 ( 0.000 2.802 -3.324) 4.347 4.135 ( 0.000 3.458 9.195) 9.824 4.393 ( 0.000 -2.568 5.310) 5.899 4.441 ( 0.000 3.593 -10.732) 11.318 4.773 ( 0.000 -2.029 11.440) 11.618 4.879 ( 0.000 -2.183 -4.296) 4.819 5.021 ( 0.000 -1.012 6.021) 6.106 5.176 ( 0.000 -0.430 -4.853) 4.872 5.232 ( 0.000 -1.875 -9.845) 10.022 5.345 ( 0.000 3.371 1.307) 3.616 5.474 ( 0.000 1.967 -4.646) 5.046 5.480 ( 0.000 -6.348 0.924) 6.415 5.723 ( 0.000 1.303 -1.444) 1.945 6.066 ( 0.000 -1.316 -4.728) 4.907 6.198 ( 0.000 10.298 -0.402) 10.306 6.342 ( 0.000 -11.951 -1.226) 12.014 6.399 ( 0.000 -1.590 0.918) 1.836 6.767 ( 0.000 -0.713 3.628) 3.698 6.867 ( 0.000 0.781 4.762) 4.826 7.143 ( 0.000 -2.570 3.765) 4.559 7.154 ( 0.000 5.696 -6.071) 8.325 8.107 ( 0.000 -0.735 -1.311) 1.502 10.618 ( 0.000 0.156 2.125) 2.130 10.820 ( 0.000 9.396 1.616) 9.533 10.971 ( 0.000 -8.931 -4.782) 10.131 13.269 ( 0.000 7.109 0.612) 7.136 13.369 ( 0.000 -8.579 -0.764) 8.613 13.582 ( -0.000 2.331 2.991) 3.792 13.630 ( 0.000 -2.353 -0.576) 2.423 17.517 ( 0.000 -0.363 -0.559) 0.667 17.651 ( 0.000 0.279 -0.307) 0.415 17.664 ( 0.000 -1.321 2.694) 3.001 17.809 ( 0.000 4.344 -1.585) 4.624 17.861 ( 0.000 -4.263 -1.413) 4.491 18.484 ( 0.000 2.373 -0.626) 2.454 28.263 ( 0.000 0.633 0.338) 0.718 28.274 ( 0.000 -0.706 -0.297) 0.766 31.364 ( 0.000 0.400 -3.614) 3.636 31.757 ( 0.000 -0.449 -2.501) 2.541 32.298 ( 0.000 16.619 -3.125) 16.910 32.458 ( 0.000 -15.466 1.393) 15.528 33.054 ( 0.000 2.244 4.076) 4.654 34.245 ( 0.000 -3.285 2.568) 4.170 =================== 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 3/37179 10.0 2985.848 2985.848 2985.848 -0.000 -0.000 0.000 3/37179 20.0 442.012 442.012 442.012 -0.000 -0.000 0.000 3/37179 30.0 129.632 129.632 129.632 -0.000 -0.000 0.000 3/37179 40.0 57.096 57.096 57.096 -0.000 -0.000 0.000 3/37179 50.0 33.080 33.080 33.080 -0.000 -0.000 0.000 3/37179 60.0 22.584 22.584 22.584 -0.000 -0.000 0.000 3/37179 70.0 17.024 17.024 17.024 -0.000 -0.000 0.000 3/37179 80.0 13.661 13.661 13.661 -0.000 -0.000 0.000 3/37179 90.0 11.429 11.429 11.429 -0.000 -0.000 0.000 3/37179 100.0 9.843 9.843 9.843 -0.000 -0.000 0.000 3/37179 110.0 8.659 8.659 8.659 -0.000 -0.000 0.000 3/37179 120.0 7.741 7.741 7.741 -0.000 -0.000 0.000 3/37179 130.0 7.008 7.008 7.008 -0.000 -0.000 0.000 3/37179 140.0 6.407 6.407 6.407 -0.000 -0.000 0.000 3/37179 150.0 5.907 5.907 5.907 -0.000 -0.000 0.000 3/37179 160.0 5.483 5.483 5.483 -0.000 -0.000 0.000 3/37179 170.0 5.119 5.119 5.119 -0.000 -0.000 0.000 3/37179 180.0 4.804 4.804 4.804 -0.000 -0.000 0.000 3/37179 190.0 4.527 4.527 4.527 -0.000 -0.000 0.000 3/37179 200.0 4.283 4.283 4.283 -0.000 -0.000 0.000 3/37179 210.0 4.066 4.066 4.066 -0.000 -0.000 0.000 3/37179 220.0 3.871 3.871 3.871 -0.000 -0.000 0.000 3/37179 230.0 3.696 3.696 3.696 -0.000 -0.000 0.000 3/37179 240.0 3.538 3.538 3.538 -0.000 -0.000 0.000 3/37179 250.0 3.394 3.394 3.394 -0.000 -0.000 0.000 3/37179 260.0 3.262 3.262 3.262 -0.000 -0.000 0.000 3/37179 270.0 3.142 3.142 3.142 -0.000 -0.000 0.000 3/37179 280.0 3.031 3.031 3.031 -0.000 -0.000 0.000 3/37179 290.0 2.928 2.928 2.928 -0.000 -0.000 0.000 3/37179 300.0 2.834 2.834 2.834 -0.000 -0.000 0.000 3/37179 310.0 2.746 2.746 2.746 -0.000 -0.000 0.000 3/37179 320.0 2.664 2.664 2.664 -0.000 -0.000 0.000 3/37179 330.0 2.588 2.588 2.588 -0.000 -0.000 0.000 3/37179 340.0 2.516 2.516 2.516 -0.000 -0.000 0.000 3/37179 350.0 2.449 2.449 2.449 -0.000 -0.000 0.000 3/37179 360.0 2.386 2.386 2.386 -0.000 -0.000 0.000 3/37179 370.0 2.326 2.326 2.326 -0.000 -0.000 0.000 3/37179 380.0 2.270 2.270 2.270 -0.000 -0.000 0.000 3/37179 390.0 2.217 2.217 2.217 -0.000 -0.000 0.000 3/37179 400.0 2.167 2.167 2.167 -0.000 -0.000 0.000 3/37179 410.0 2.119 2.119 2.119 -0.000 -0.000 0.000 3/37179 420.0 2.074 2.074 2.074 -0.000 -0.000 0.000 3/37179 430.0 2.031 2.031 2.031 -0.000 -0.000 0.000 3/37179 440.0 1.989 1.989 1.989 -0.000 -0.000 0.000 3/37179 450.0 1.950 1.950 1.950 -0.000 -0.000 0.000 3/37179 460.0 1.912 1.912 1.912 -0.000 -0.000 0.000 3/37179 470.0 1.876 1.876 1.876 -0.000 -0.000 0.000 3/37179 480.0 1.842 1.842 1.842 -0.000 -0.000 0.000 3/37179 490.0 1.809 1.809 1.809 -0.000 -0.000 0.000 3/37179 500.0 1.777 1.777 1.777 -0.000 -0.000 0.000 3/37179 510.0 1.746 1.746 1.746 -0.000 -0.000 0.000 3/37179 520.0 1.717 1.717 1.717 -0.000 -0.000 0.000 3/37179 530.0 1.688 1.688 1.688 -0.000 -0.000 0.000 3/37179 540.0 1.661 1.661 1.661 -0.000 -0.000 0.000 3/37179 550.0 1.634 1.634 1.634 -0.000 -0.000 0.000 3/37179 560.0 1.609 1.609 1.609 -0.000 -0.000 0.000 3/37179 570.0 1.584 1.584 1.584 -0.000 -0.000 0.000 3/37179 580.0 1.560 1.560 1.560 -0.000 -0.000 0.000 3/37179 590.0 1.537 1.537 1.537 -0.000 -0.000 0.000 3/37179 600.0 1.515 1.515 1.515 -0.000 -0.000 0.000 3/37179 610.0 1.493 1.493 1.493 -0.000 -0.000 0.000 3/37179 620.0 1.472 1.472 1.472 -0.000 -0.000 0.000 3/37179 630.0 1.452 1.452 1.452 -0.000 -0.000 0.000 3/37179 640.0 1.432 1.432 1.432 -0.000 -0.000 0.000 3/37179 650.0 1.412 1.412 1.412 -0.000 -0.000 0.000 3/37179 660.0 1.394 1.394 1.394 -0.000 -0.000 0.000 3/37179 670.0 1.376 1.376 1.376 -0.000 -0.000 0.000 3/37179 680.0 1.358 1.358 1.358 -0.000 -0.000 0.000 3/37179 690.0 1.341 1.341 1.341 -0.000 -0.000 0.000 3/37179 700.0 1.324 1.324 1.324 -0.000 -0.000 0.000 3/37179 710.0 1.308 1.308 1.308 -0.000 -0.000 0.000 3/37179 720.0 1.292 1.292 1.292 -0.000 -0.000 0.000 3/37179 730.0 1.276 1.276 1.276 -0.000 -0.000 0.000 3/37179 740.0 1.261 1.261 1.261 -0.000 -0.000 0.000 3/37179 750.0 1.246 1.246 1.246 -0.000 -0.000 0.000 3/37179 760.0 1.232 1.232 1.232 -0.000 -0.000 0.000 3/37179 770.0 1.218 1.218 1.218 -0.000 -0.000 0.000 3/37179 780.0 1.204 1.204 1.204 -0.000 -0.000 0.000 3/37179 790.0 1.190 1.190 1.190 -0.000 -0.000 0.000 3/37179 800.0 1.177 1.177 1.177 -0.000 -0.000 0.000 3/37179 810.0 1.165 1.165 1.165 -0.000 -0.000 0.000 3/37179 820.0 1.152 1.152 1.152 -0.000 -0.000 0.000 3/37179 830.0 1.140 1.140 1.140 -0.000 -0.000 0.000 3/37179 840.0 1.128 1.128 1.128 -0.000 -0.000 0.000 3/37179 850.0 1.116 1.116 1.116 -0.000 -0.000 0.000 3/37179 860.0 1.104 1.104 1.104 -0.000 -0.000 0.000 3/37179 870.0 1.093 1.093 1.093 -0.000 -0.000 0.000 3/37179 880.0 1.082 1.082 1.082 -0.000 -0.000 0.000 3/37179 890.0 1.071 1.071 1.071 -0.000 -0.000 0.000 3/37179 900.0 1.061 1.061 1.061 -0.000 -0.000 0.000 3/37179 910.0 1.050 1.050 1.050 -0.000 -0.000 0.000 3/37179 920.0 1.040 1.040 1.040 -0.000 -0.000 0.000 3/37179 930.0 1.030 1.030 1.030 -0.000 -0.000 0.000 3/37179 940.0 1.021 1.021 1.021 -0.000 -0.000 0.000 3/37179 950.0 1.011 1.011 1.011 -0.000 -0.000 0.000 3/37179 960.0 1.002 1.002 1.002 -0.000 -0.000 0.000 3/37179 970.0 0.992 0.992 0.992 -0.000 -0.000 0.000 3/37179 980.0 0.983 0.983 0.983 -0.000 -0.000 0.000 3/37179 990.0 0.974 0.974 0.974 -0.000 -0.000 0.000 3/37179 1000.0 0.966 0.966 0.966 -0.000 -0.000 0.000 3/37179 Thermal conductivity related properties were written into "kappa-m999.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 01:54:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|