----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 04:49:18]------------------------- 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: [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pm-3m (221) Number of symmetry operations in supercell: 384 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.254010030000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.254010030000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.254010030000000 Atomic positions (fractional): *1 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 *2 Sr 0.50000000000000 0.00000000000000 0.00000000000000 87.620 3 Sr 0.00000000000000 0.50000000000000 0.00000000000000 87.620 4 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 *5 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 6 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 7 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 *8 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.254010030000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.254010030000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.254010030000000 Atomic positions (fractional): *1 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 1 *2 Sr 0.50000000000000 0.00000000000000 0.00000000000000 87.620 > 2 3 Sr 0.00000000000000 0.50000000000000 0.00000000000000 87.620 > 3 4 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 4 *5 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 5 6 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 6 7 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 7 *8 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.508020060000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.508020060000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.508020060000000 Atomic positions (fractional): *1 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 > 1 2 Ba 0.75000000000000 0.25000000000000 0.25000000000000 137.327 > 1 3 Ba 0.25000000000000 0.75000000000000 0.25000000000000 137.327 > 1 4 Ba 0.75000000000000 0.75000000000000 0.25000000000000 137.327 > 1 5 Ba 0.25000000000000 0.25000000000000 0.75000000000000 137.327 > 1 6 Ba 0.75000000000000 0.25000000000000 0.75000000000000 137.327 > 1 7 Ba 0.25000000000000 0.75000000000000 0.75000000000000 137.327 > 1 8 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 > 1 *9 Sr 0.25000000000000 0.00000000000000 0.00000000000000 87.620 > 2 10 Sr 0.75000000000000 0.00000000000000 0.00000000000000 87.620 > 2 11 Sr 0.25000000000000 0.50000000000000 0.00000000000000 87.620 > 2 12 Sr 0.75000000000000 0.50000000000000 0.00000000000000 87.620 > 2 13 Sr 0.25000000000000 0.00000000000000 0.50000000000000 87.620 > 2 14 Sr 0.75000000000000 0.00000000000000 0.50000000000000 87.620 > 2 15 Sr 0.25000000000000 0.50000000000000 0.50000000000000 87.620 > 2 16 Sr 0.75000000000000 0.50000000000000 0.50000000000000 87.620 > 2 17 Sr 0.00000000000000 0.25000000000000 0.00000000000000 87.620 > 3 18 Sr 0.50000000000000 0.25000000000000 0.00000000000000 87.620 > 3 19 Sr 0.00000000000000 0.75000000000000 0.00000000000000 87.620 > 3 20 Sr 0.50000000000000 0.75000000000000 0.00000000000000 87.620 > 3 21 Sr 0.00000000000000 0.25000000000000 0.50000000000000 87.620 > 3 22 Sr 0.50000000000000 0.25000000000000 0.50000000000000 87.620 > 3 23 Sr 0.00000000000000 0.75000000000000 0.50000000000000 87.620 > 3 24 Sr 0.50000000000000 0.75000000000000 0.50000000000000 87.620 > 3 25 Sr 0.00000000000000 0.00000000000000 0.25000000000000 87.620 > 4 26 Sr 0.50000000000000 0.00000000000000 0.25000000000000 87.620 > 4 27 Sr 0.00000000000000 0.50000000000000 0.25000000000000 87.620 > 4 28 Sr 0.50000000000000 0.50000000000000 0.25000000000000 87.620 > 4 29 Sr 0.00000000000000 0.00000000000000 0.75000000000000 87.620 > 4 30 Sr 0.50000000000000 0.00000000000000 0.75000000000000 87.620 > 4 31 Sr 0.00000000000000 0.50000000000000 0.75000000000000 87.620 > 4 32 Sr 0.50000000000000 0.50000000000000 0.75000000000000 87.620 > 4 *33 O 0.00000000000000 0.25000000000000 0.25000000000000 15.999 > 5 34 O 0.50000000000000 0.25000000000000 0.25000000000000 15.999 > 5 35 O 0.00000000000000 0.75000000000000 0.25000000000000 15.999 > 5 36 O 0.50000000000000 0.75000000000000 0.25000000000000 15.999 > 5 37 O 0.00000000000000 0.25000000000000 0.75000000000000 15.999 > 5 38 O 0.50000000000000 0.25000000000000 0.75000000000000 15.999 > 5 39 O 0.00000000000000 0.75000000000000 0.75000000000000 15.999 > 5 40 O 0.50000000000000 0.75000000000000 0.75000000000000 15.999 > 5 41 O 0.25000000000000 0.00000000000000 0.25000000000000 15.999 > 6 42 O 0.75000000000000 0.00000000000000 0.25000000000000 15.999 > 6 43 O 0.25000000000000 0.50000000000000 0.25000000000000 15.999 > 6 44 O 0.75000000000000 0.50000000000000 0.25000000000000 15.999 > 6 45 O 0.25000000000000 0.00000000000000 0.75000000000000 15.999 > 6 46 O 0.75000000000000 0.00000000000000 0.75000000000000 15.999 > 6 47 O 0.25000000000000 0.50000000000000 0.75000000000000 15.999 > 6 48 O 0.75000000000000 0.50000000000000 0.75000000000000 15.999 > 6 49 O 0.25000000000000 0.25000000000000 0.00000000000000 15.999 > 7 50 O 0.75000000000000 0.25000000000000 0.00000000000000 15.999 > 7 51 O 0.25000000000000 0.75000000000000 0.00000000000000 15.999 > 7 52 O 0.75000000000000 0.75000000000000 0.00000000000000 15.999 > 7 53 O 0.25000000000000 0.25000000000000 0.50000000000000 15.999 > 7 54 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 > 7 55 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 > 7 56 O 0.75000000000000 0.75000000000000 0.50000000000000 15.999 > 7 *57 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 8 58 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 8 59 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 8 60 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 8 61 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 8 62 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 8 63 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 8 64 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.0751659 0.0000000 0.0000000 0.0000000 4.0751659 0.0000000 0.0000000 0.0000000 4.0751659 -------------------------- Born effective charges -------------------------- 1 Ba 2.7448197 0.0000000 0.0000000 0.0000000 2.7448197 0.0000000 0.0000000 0.0000000 2.7448197 2 Sr 2.4293344 0.0000000 0.0000000 0.0000000 2.4990792 0.0000000 0.0000000 0.0000000 2.4990792 3 Sr 2.4990792 0.0000000 0.0000000 0.0000000 2.4293344 0.0000000 0.0000000 0.0000000 2.4990792 4 Sr 2.4990792 0.0000000 0.0000000 0.0000000 2.4990792 0.0000000 0.0000000 0.0000000 2.4293344 5 O -2.9418716 0.0000000 0.0000000 0.0000000 -2.3948352 0.0000000 0.0000000 0.0000000 -2.3948352 6 O -2.3948352 0.0000000 0.0000000 0.0000000 -2.9418716 0.0000000 0.0000000 0.0000000 -2.3948352 7 O -2.3948352 0.0000000 0.0000000 0.0000000 -2.3948352 0.0000000 0.0000000 0.0000000 -2.9418716 8 O -2.4407704 0.0000000 0.0000000 0.0000000 -2.4407704 0.0000000 0.0000000 0.0000000 -2.4407704 ---------------------------------------------------------------------------- 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: 192/192 Permutation basis: 2544/2544 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 101 Number of blocks in projector: 101 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 85 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 6 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 5 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 5 Use standard eigh solver. Tree of FC basis block matrices: - (101, 95), data: False |-- (5, 5), data: True |-- (5, 5), data: True |-- (6, 6), data: True |-- (85, 79), data: True ----- Solver_atoms: 1 -- 64 / 64 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 80 / 80 - Time: 0.032 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.034 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 192/192 Permutation basis: 2544/2544 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 101 Number of blocks in projector: 101 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 85 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 6 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 5 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 5 Use standard eigh solver. Tree of FC basis block matrices: - (101, 95), data: False |-- (5, 5), data: True |-- (5, 5), data: True |-- (6, 6), data: True |-- (85, 79), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-09 04:49:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:49:21]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pm-3m (221) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.254010030000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.254010030000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.254010030000000 Atomic positions (fractional): 1 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 2 Sr 0.50000000000000 0.00000000000000 0.00000000000000 87.620 3 Sr 0.00000000000000 0.50000000000000 0.00000000000000 87.620 4 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 5 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 6 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 7 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 8 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.508020060000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.508020060000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.508020060000000 Atomic positions (fractional): 1 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 > 1 2 Ba 0.75000000000000 0.25000000000000 0.25000000000000 137.327 > 1 3 Ba 0.25000000000000 0.75000000000000 0.25000000000000 137.327 > 1 4 Ba 0.75000000000000 0.75000000000000 0.25000000000000 137.327 > 1 5 Ba 0.25000000000000 0.25000000000000 0.75000000000000 137.327 > 1 6 Ba 0.75000000000000 0.25000000000000 0.75000000000000 137.327 > 1 7 Ba 0.25000000000000 0.75000000000000 0.75000000000000 137.327 > 1 8 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 > 1 9 Sr 0.25000000000000 0.00000000000000 0.00000000000000 87.620 > 9 10 Sr 0.75000000000000 0.00000000000000 0.00000000000000 87.620 > 9 11 Sr 0.25000000000000 0.50000000000000 0.00000000000000 87.620 > 9 12 Sr 0.75000000000000 0.50000000000000 0.00000000000000 87.620 > 9 13 Sr 0.25000000000000 0.00000000000000 0.50000000000000 87.620 > 9 14 Sr 0.75000000000000 0.00000000000000 0.50000000000000 87.620 > 9 15 Sr 0.25000000000000 0.50000000000000 0.50000000000000 87.620 > 9 16 Sr 0.75000000000000 0.50000000000000 0.50000000000000 87.620 > 9 17 Sr 0.00000000000000 0.25000000000000 0.00000000000000 87.620 > 17 18 Sr 0.50000000000000 0.25000000000000 0.00000000000000 87.620 > 17 19 Sr 0.00000000000000 0.75000000000000 0.00000000000000 87.620 > 17 20 Sr 0.50000000000000 0.75000000000000 0.00000000000000 87.620 > 17 21 Sr 0.00000000000000 0.25000000000000 0.50000000000000 87.620 > 17 22 Sr 0.50000000000000 0.25000000000000 0.50000000000000 87.620 > 17 23 Sr 0.00000000000000 0.75000000000000 0.50000000000000 87.620 > 17 24 Sr 0.50000000000000 0.75000000000000 0.50000000000000 87.620 > 17 25 Sr 0.00000000000000 0.00000000000000 0.25000000000000 87.620 > 25 26 Sr 0.50000000000000 0.00000000000000 0.25000000000000 87.620 > 25 27 Sr 0.00000000000000 0.50000000000000 0.25000000000000 87.620 > 25 28 Sr 0.50000000000000 0.50000000000000 0.25000000000000 87.620 > 25 29 Sr 0.00000000000000 0.00000000000000 0.75000000000000 87.620 > 25 30 Sr 0.50000000000000 0.00000000000000 0.75000000000000 87.620 > 25 31 Sr 0.00000000000000 0.50000000000000 0.75000000000000 87.620 > 25 32 Sr 0.50000000000000 0.50000000000000 0.75000000000000 87.620 > 25 33 O 0.00000000000000 0.25000000000000 0.25000000000000 15.999 > 33 34 O 0.50000000000000 0.25000000000000 0.25000000000000 15.999 > 33 35 O 0.00000000000000 0.75000000000000 0.25000000000000 15.999 > 33 36 O 0.50000000000000 0.75000000000000 0.25000000000000 15.999 > 33 37 O 0.00000000000000 0.25000000000000 0.75000000000000 15.999 > 33 38 O 0.50000000000000 0.25000000000000 0.75000000000000 15.999 > 33 39 O 0.00000000000000 0.75000000000000 0.75000000000000 15.999 > 33 40 O 0.50000000000000 0.75000000000000 0.75000000000000 15.999 > 33 41 O 0.25000000000000 0.00000000000000 0.25000000000000 15.999 > 41 42 O 0.75000000000000 0.00000000000000 0.25000000000000 15.999 > 41 43 O 0.25000000000000 0.50000000000000 0.25000000000000 15.999 > 41 44 O 0.75000000000000 0.50000000000000 0.25000000000000 15.999 > 41 45 O 0.25000000000000 0.00000000000000 0.75000000000000 15.999 > 41 46 O 0.75000000000000 0.00000000000000 0.75000000000000 15.999 > 41 47 O 0.25000000000000 0.50000000000000 0.75000000000000 15.999 > 41 48 O 0.75000000000000 0.50000000000000 0.75000000000000 15.999 > 41 49 O 0.25000000000000 0.25000000000000 0.00000000000000 15.999 > 49 50 O 0.75000000000000 0.25000000000000 0.00000000000000 15.999 > 49 51 O 0.25000000000000 0.75000000000000 0.00000000000000 15.999 > 49 52 O 0.75000000000000 0.75000000000000 0.00000000000000 15.999 > 49 53 O 0.25000000000000 0.25000000000000 0.50000000000000 15.999 > 49 54 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 > 49 55 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 > 49 56 O 0.75000000000000 0.75000000000000 0.50000000000000 15.999 > 49 57 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 57 58 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 57 59 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 57 60 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 57 61 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 57 62 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 57 63 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 57 64 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 57 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.0751659 0.0000000 0.0000000 0.0000000 4.0751659 0.0000000 0.0000000 0.0000000 4.0751659 -------------------------- Born effective charges -------------------------- 1 Ba 2.7448197 0.0000000 0.0000000 0.0000000 2.7448197 0.0000000 0.0000000 0.0000000 2.7448197 2 Sr 2.4293344 0.0000000 0.0000000 0.0000000 2.4990792 0.0000000 0.0000000 0.0000000 2.4990792 3 Sr 2.4990792 0.0000000 0.0000000 0.0000000 2.4293344 0.0000000 0.0000000 0.0000000 2.4990792 4 Sr 2.4990792 0.0000000 0.0000000 0.0000000 2.4990792 0.0000000 0.0000000 0.0000000 2.4293344 5 O -2.9418716 0.0000000 0.0000000 0.0000000 -2.3948352 0.0000000 0.0000000 0.0000000 -2.3948352 6 O -2.3948352 0.0000000 0.0000000 0.0000000 -2.9418716 0.0000000 0.0000000 0.0000000 -2.3948352 7 O -2.3948352 0.0000000 0.0000000 0.0000000 -2.3948352 0.0000000 0.0000000 0.0000000 -2.9418716 8 O -2.4407704 0.0000000 0.0000000 0.0000000 -2.4407704 0.0000000 0.0000000 0.0000000 -2.4407704 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 57, 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: -0.00000005 (zzx) -0.00000005 (zzx) -0.00000005 (zxz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:49:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:49:24]------------------------- 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): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pm-3m (221) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.254010030000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.254010030000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.254010030000000 Atomic positions (fractional): 1 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 2 Sr 0.50000000000000 0.00000000000000 0.00000000000000 87.620 3 Sr 0.00000000000000 0.50000000000000 0.00000000000000 87.620 4 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 5 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 6 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 7 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 8 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.508020060000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.508020060000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.508020060000000 Atomic positions (fractional): 1 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 > 1 2 Ba 0.75000000000000 0.25000000000000 0.25000000000000 137.327 > 1 3 Ba 0.25000000000000 0.75000000000000 0.25000000000000 137.327 > 1 4 Ba 0.75000000000000 0.75000000000000 0.25000000000000 137.327 > 1 5 Ba 0.25000000000000 0.25000000000000 0.75000000000000 137.327 > 1 6 Ba 0.75000000000000 0.25000000000000 0.75000000000000 137.327 > 1 7 Ba 0.25000000000000 0.75000000000000 0.75000000000000 137.327 > 1 8 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 > 1 9 Sr 0.25000000000000 0.00000000000000 0.00000000000000 87.620 > 9 10 Sr 0.75000000000000 0.00000000000000 0.00000000000000 87.620 > 9 11 Sr 0.25000000000000 0.50000000000000 0.00000000000000 87.620 > 9 12 Sr 0.75000000000000 0.50000000000000 0.00000000000000 87.620 > 9 13 Sr 0.25000000000000 0.00000000000000 0.50000000000000 87.620 > 9 14 Sr 0.75000000000000 0.00000000000000 0.50000000000000 87.620 > 9 15 Sr 0.25000000000000 0.50000000000000 0.50000000000000 87.620 > 9 16 Sr 0.75000000000000 0.50000000000000 0.50000000000000 87.620 > 9 17 Sr 0.00000000000000 0.25000000000000 0.00000000000000 87.620 > 17 18 Sr 0.50000000000000 0.25000000000000 0.00000000000000 87.620 > 17 19 Sr 0.00000000000000 0.75000000000000 0.00000000000000 87.620 > 17 20 Sr 0.50000000000000 0.75000000000000 0.00000000000000 87.620 > 17 21 Sr 0.00000000000000 0.25000000000000 0.50000000000000 87.620 > 17 22 Sr 0.50000000000000 0.25000000000000 0.50000000000000 87.620 > 17 23 Sr 0.00000000000000 0.75000000000000 0.50000000000000 87.620 > 17 24 Sr 0.50000000000000 0.75000000000000 0.50000000000000 87.620 > 17 25 Sr 0.00000000000000 0.00000000000000 0.25000000000000 87.620 > 25 26 Sr 0.50000000000000 0.00000000000000 0.25000000000000 87.620 > 25 27 Sr 0.00000000000000 0.50000000000000 0.25000000000000 87.620 > 25 28 Sr 0.50000000000000 0.50000000000000 0.25000000000000 87.620 > 25 29 Sr 0.00000000000000 0.00000000000000 0.75000000000000 87.620 > 25 30 Sr 0.50000000000000 0.00000000000000 0.75000000000000 87.620 > 25 31 Sr 0.00000000000000 0.50000000000000 0.75000000000000 87.620 > 25 32 Sr 0.50000000000000 0.50000000000000 0.75000000000000 87.620 > 25 33 O 0.00000000000000 0.25000000000000 0.25000000000000 15.999 > 33 34 O 0.50000000000000 0.25000000000000 0.25000000000000 15.999 > 33 35 O 0.00000000000000 0.75000000000000 0.25000000000000 15.999 > 33 36 O 0.50000000000000 0.75000000000000 0.25000000000000 15.999 > 33 37 O 0.00000000000000 0.25000000000000 0.75000000000000 15.999 > 33 38 O 0.50000000000000 0.25000000000000 0.75000000000000 15.999 > 33 39 O 0.00000000000000 0.75000000000000 0.75000000000000 15.999 > 33 40 O 0.50000000000000 0.75000000000000 0.75000000000000 15.999 > 33 41 O 0.25000000000000 0.00000000000000 0.25000000000000 15.999 > 41 42 O 0.75000000000000 0.00000000000000 0.25000000000000 15.999 > 41 43 O 0.25000000000000 0.50000000000000 0.25000000000000 15.999 > 41 44 O 0.75000000000000 0.50000000000000 0.25000000000000 15.999 > 41 45 O 0.25000000000000 0.00000000000000 0.75000000000000 15.999 > 41 46 O 0.75000000000000 0.00000000000000 0.75000000000000 15.999 > 41 47 O 0.25000000000000 0.50000000000000 0.75000000000000 15.999 > 41 48 O 0.75000000000000 0.50000000000000 0.75000000000000 15.999 > 41 49 O 0.25000000000000 0.25000000000000 0.00000000000000 15.999 > 49 50 O 0.75000000000000 0.25000000000000 0.00000000000000 15.999 > 49 51 O 0.25000000000000 0.75000000000000 0.00000000000000 15.999 > 49 52 O 0.75000000000000 0.75000000000000 0.00000000000000 15.999 > 49 53 O 0.25000000000000 0.25000000000000 0.50000000000000 15.999 > 49 54 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 > 49 55 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 > 49 56 O 0.75000000000000 0.75000000000000 0.50000000000000 15.999 > 49 57 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 57 58 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 57 59 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 57 60 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 57 61 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 57 62 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 57 63 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 57 64 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 57 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.0751659 0.0000000 0.0000000 0.0000000 4.0751659 0.0000000 0.0000000 0.0000000 4.0751659 -------------------------- Born effective charges -------------------------- 1 Ba 2.7448197 0.0000000 0.0000000 0.0000000 2.7448197 0.0000000 0.0000000 0.0000000 2.7448197 2 Sr 2.4293344 0.0000000 0.0000000 0.0000000 2.4990792 0.0000000 0.0000000 0.0000000 2.4990792 3 Sr 2.4990792 0.0000000 0.0000000 0.0000000 2.4293344 0.0000000 0.0000000 0.0000000 2.4990792 4 Sr 2.4990792 0.0000000 0.0000000 0.0000000 2.4990792 0.0000000 0.0000000 0.0000000 2.4293344 5 O -2.9418716 0.0000000 0.0000000 0.0000000 -2.3948352 0.0000000 0.0000000 0.0000000 -2.3948352 6 O -2.3948352 0.0000000 0.0000000 0.0000000 -2.9418716 0.0000000 0.0000000 0.0000000 -2.3948352 7 O -2.3948352 0.0000000 0.0000000 0.0000000 -2.3948352 0.0000000 0.0000000 0.0000000 -2.9418716 8 O -2.4407704 0.0000000 0.0000000 0.0000000 -2.4407704 0.0000000 0.0000000 0.0000000 -2.4407704 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000005 (zzx) -0.00000005 (zzx) -0.00000005 (zxz) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 10 10 10 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.79, Number of G-points: 305, Lambda: 0.17 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/56) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 6.10e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 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 2.170 ( 0.000 0.000 0.000) 0.000 2.170 ( 0.000 0.000 0.000) 0.000 2.170 ( 0.000 0.000 0.000) 0.000 3.508 ( 0.000 0.000 0.000) 0.000 3.508 ( 0.000 0.000 0.000) 0.000 3.508 ( 0.000 0.000 0.000) 0.000 3.880 ( 0.000 0.000 0.000) 0.000 3.880 ( 0.000 0.000 0.000) 0.000 3.880 ( 0.000 0.000 0.000) 0.000 4.002 ( 0.000 0.000 0.000) 0.000 4.002 ( 0.000 0.000 0.000) 0.000 4.002 ( 0.000 0.000 0.000) 0.000 4.740 ( 0.000 0.000 0.000) 0.000 4.740 ( 0.000 0.000 0.000) 0.000 4.740 ( 0.000 0.000 0.000) 0.000 7.434 ( 0.000 0.000 0.000) 0.000 7.434 ( 0.000 0.000 0.000) 0.000 7.434 ( 0.000 0.000 0.000) 0.000 9.325 ( 0.000 0.000 0.000) 0.000 9.325 ( 0.000 0.000 0.000) 0.000 9.325 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/56) ======================= q-point: ( 0.10 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 6.10e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.561 ( 28.418 0.000 0.000) 28.418 0.561 ( 28.418 0.000 0.000) 28.418 1.059 ( 54.043 0.000 0.000) 54.043 2.281 ( 10.714 0.000 0.000) 10.714 2.281 ( 10.714 0.000 0.000) 10.714 2.827 ( 14.391 0.000 0.000) 14.391 3.519 ( 1.234 0.000 0.000) 1.234 3.519 ( 1.234 0.000 0.000) 1.234 3.551 ( 4.252 0.000 0.000) 4.252 3.911 ( 3.111 0.000 0.000) 3.111 3.911 ( 3.111 0.000 0.000) 3.111 4.099 ( 9.887 0.000 0.000) 9.887 4.099 ( 9.887 0.000 0.000) 9.887 4.426 ( 41.090 0.000 0.000) 41.090 4.722 ( 1.619 0.000 0.000) 1.619 4.732 ( -0.857 0.000 0.000) 0.857 4.732 ( -0.857 0.000 0.000) 0.857 7.427 ( -0.744 0.000 0.000) 0.744 7.427 ( -0.744 0.000 0.000) 0.744 7.514 ( 23.622 0.000 0.000) 23.622 8.077 ( 21.692 0.000 0.000) 21.692 9.324 ( -0.044 0.000 0.000) 0.044 9.324 ( -0.044 0.000 0.000) 0.044 13.478 ( -1.850 0.000 0.000) 1.850 ======================= Grid point 2 (3/56) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 6.10e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.070 ( 24.958 0.000 0.000) 24.958 1.070 ( 24.958 0.000 0.000) 24.958 2.033 ( 47.796 0.000 0.000) 47.796 2.514 ( 11.645 0.000 0.000) 11.645 2.514 ( 11.645 0.000 0.000) 11.645 3.143 ( 17.081 0.000 0.000) 17.081 3.569 ( 4.622 0.000 0.000) 4.622 3.569 ( 4.622 0.000 0.000) 4.622 3.658 ( 6.584 0.000 0.000) 6.584 3.994 ( 5.552 0.000 0.000) 5.552 3.994 ( 5.552 0.000 0.000) 5.552 4.343 ( 14.510 0.000 0.000) 14.510 4.343 ( 14.510 0.000 0.000) 14.510 4.710 ( -1.301 0.000 0.000) 1.301 4.710 ( -1.301 0.000 0.000) 1.301 4.733 ( -1.153 0.000 0.000) 1.153 5.382 ( 54.706 0.000 0.000) 54.706 7.407 ( -1.279 0.000 0.000) 1.279 7.407 ( -1.279 0.000 0.000) 1.279 8.104 ( 35.766 0.000 0.000) 35.766 8.648 ( 36.404 0.000 0.000) 36.404 9.323 ( -0.046 0.000 0.000) 0.046 9.323 ( -0.046 0.000 0.000) 0.046 13.425 ( -3.656 0.000 0.000) 3.656 ======================= Grid point 3 (4/56) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 6.10e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.507 ( 20.868 0.000 0.000) 20.868 1.507 ( 20.868 0.000 0.000) 20.868 2.655 ( 2.362 0.000 0.000) 2.362 2.655 ( 2.362 0.000 0.000) 2.362 2.860 ( 38.463 0.000 0.000) 38.463 3.442 ( 14.237 0.000 0.000) 14.237 3.712 ( 10.198 0.000 0.000) 10.198 3.712 ( 10.198 0.000 0.000) 10.198 3.785 ( 6.340 0.000 0.000) 6.340 4.108 ( 5.599 0.000 0.000) 5.599 4.108 ( 5.599 0.000 0.000) 5.599 4.598 ( 10.476 0.000 0.000) 10.476 4.598 ( 10.476 0.000 0.000) 10.476 4.661 ( -6.718 0.000 0.000) 6.718 4.697 ( 1.067 0.000 0.000) 1.067 4.697 ( 1.067 0.000 0.000) 1.067 6.368 ( 46.212 0.000 0.000) 46.212 7.381 ( -1.302 0.000 0.000) 1.302 7.381 ( -1.302 0.000 0.000) 1.302 8.785 ( 33.739 0.000 0.000) 33.739 9.322 ( -0.028 0.000 0.000) 0.028 9.322 ( -0.028 0.000 0.000) 0.028 9.367 ( 36.250 0.000 0.000) 36.250 13.343 ( -4.715 0.000 0.000) 4.715 ======================= Grid point 4 (5/56) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 6.10e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.852 ( 14.713 0.000 0.000) 14.713 1.852 ( 14.713 0.000 0.000) 14.713 2.622 ( -4.553 0.000 0.000) 4.553 2.622 ( -4.553 0.000 0.000) 4.553 3.434 ( 18.428 0.000 0.000) 18.428 3.729 ( 19.004 0.000 0.000) 19.004 3.885 ( 3.812 0.000 0.000) 3.812 3.921 ( 10.741 0.000 0.000) 10.741 3.921 ( 10.741 0.000 0.000) 10.741 4.168 ( -0.107 0.000 0.000) 0.107 4.168 ( -0.107 0.000 0.000) 0.107 4.469 ( -13.552 0.000 0.000) 13.552 4.698 ( 3.482 0.000 0.000) 3.482 4.698 ( 3.482 0.000 0.000) 3.482 4.783 ( 4.216 0.000 0.000) 4.216 4.783 ( 4.216 0.000 0.000) 4.216 7.066 ( 25.729 0.000 0.000) 25.729 7.361 ( -0.755 0.000 0.000) 0.755 7.361 ( -0.755 0.000 0.000) 0.755 9.321 ( 20.982 0.000 0.000) 20.982 9.322 ( -0.015 0.000 0.000) 0.015 9.322 ( -0.015 0.000 0.000) 0.015 9.932 ( 21.315 0.000 0.000) 21.315 13.259 ( -3.614 0.000 0.000) 3.614 ======================= Grid point 5 (6/56) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 6.10e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.012 ( 0.000 0.000 0.000) 0.000 2.012 ( 0.000 0.000 0.000) 0.000 2.557 ( 0.000 0.000 0.000) 0.000 2.557 ( 0.000 0.000 0.000) 0.000 3.580 ( 0.000 0.000 0.000) 0.000 3.922 ( 0.000 0.000 0.000) 0.000 4.080 ( 0.000 0.000 0.000) 0.000 4.080 ( 0.000 0.000 0.000) 0.000 4.112 ( -0.000 0.000 0.000) 0.000 4.112 ( -0.000 0.000 0.000) 0.000 4.115 ( 0.000 0.000 0.000) 0.000 4.167 ( -0.000 0.000 0.000) 0.000 4.749 ( 0.000 0.000 0.000) 0.000 4.749 ( 0.000 0.000 0.000) 0.000 4.812 ( 0.000 0.000 0.000) 0.000 4.812 ( 0.000 0.000 0.000) 0.000 7.315 ( 0.000 0.000 0.000) 0.000 7.354 ( 0.000 0.000 0.000) 0.000 7.354 ( 0.000 0.000 0.000) 0.000 9.322 ( 0.000 0.000 0.000) 0.000 9.322 ( 0.000 0.000 0.000) 0.000 9.529 ( 0.000 0.000 0.000) 0.000 10.138 ( 0.000 0.000 0.000) 0.000 13.222 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 12 (7/56) ======================= q-point: ( 0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 6.10e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.790 ( 19.904 19.904 0.000) 28.149 0.815 ( 20.074 20.074 0.000) 28.388 1.480 ( 37.647 37.647 0.000) 53.240 2.372 ( 9.137 9.137 0.000) 12.922 2.390 ( 10.528 10.528 0.000) 14.888 2.915 ( 9.657 9.657 0.000) 13.658 3.491 ( -1.139 -1.139 0.000) 1.611 3.527 ( 0.916 0.916 0.000) 1.296 3.638 ( 7.256 7.256 0.000) 10.262 3.949 ( 3.670 3.670 0.000) 5.190 3.964 ( 4.744 4.744 0.000) 6.709 4.190 ( 9.336 9.336 0.000) 13.202 4.376 ( 17.622 17.622 0.000) 24.921 4.584 ( 21.412 21.412 0.000) 30.281 4.723 ( -0.862 -0.862 0.000) 1.219 4.743 ( 0.219 0.219 0.000) 0.310 4.745 ( 6.865 6.865 0.000) 9.708 7.418 ( -0.960 -0.960 0.000) 1.358 7.494 ( 9.665 9.665 0.000) 13.668 7.726 ( 14.960 14.960 0.000) 21.156 8.161 ( 16.868 16.868 0.000) 23.855 9.325 ( 0.054 0.054 0.000) 0.077 9.441 ( 6.078 6.078 0.000) 8.595 13.450 ( -2.092 -2.092 0.000) 2.959 ======================= Grid point 13 (8/56) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 6.10e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.203 ( 22.151 12.883 0.000) 25.625 1.218 ( 21.436 12.851 0.000) 24.993 2.260 ( 40.313 22.772 0.000) 46.300 2.590 ( 12.721 6.597 0.000) 14.330 2.620 ( 11.479 10.295 0.000) 15.419 3.125 ( 10.410 0.360 0.000) 10.416 3.502 ( 2.632 -5.812 0.000) 6.380 3.567 ( 3.981 -0.158 0.000) 3.984 3.801 ( 9.707 12.805 0.000) 16.068 4.042 ( 5.892 4.592 0.000) 7.471 4.089 ( 8.160 7.864 0.000) 11.332 4.425 ( 14.163 8.453 0.000) 16.494 4.589 ( 7.973 20.724 0.000) 22.205 4.703 ( -1.084 -0.668 0.000) 1.273 4.722 ( -0.105 1.175 0.000) 1.180 4.769 ( 3.447 6.803 0.000) 7.627 5.433 ( 48.268 6.000 0.000) 48.639 7.392 ( -1.675 -1.578 0.000) 2.301 7.609 ( 3.378 19.504 0.000) 19.795 8.201 ( 33.206 9.687 0.000) 34.591 8.698 ( 35.295 10.421 0.000) 36.801 9.326 ( 0.113 0.312 0.000) 0.331 9.521 ( 3.369 15.099 0.000) 15.470 13.404 ( -2.838 -1.705 0.000) 3.311 ======================= Grid point 14 (9/56) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 6.10e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.606 ( 19.712 9.810 0.000) 22.018 1.612 ( 19.604 8.985 0.000) 21.565 2.679 ( 3.310 4.095 0.000) 5.266 2.756 ( 2.046 10.021 0.000) 10.228 3.048 ( 32.573 16.833 0.000) 36.665 3.304 ( 10.380 -9.323 0.000) 13.952 3.584 ( 5.065 -10.095 0.000) 11.294 3.700 ( 9.837 -1.384 0.000) 9.934 4.000 ( 10.657 16.090 0.000) 19.299 4.154 ( 4.966 4.305 0.000) 6.572 4.253 ( 8.231 12.592 0.000) 15.043 4.650 ( -2.435 3.678 0.000) 4.411 4.662 ( 6.467 5.187 0.000) 8.290 4.704 ( 0.096 3.991 0.000) 3.992 4.715 ( 6.049 3.516 0.000) 6.996 4.888 ( 7.618 21.011 0.000) 22.349 6.273 ( 36.525 -7.107 0.000) 37.210 7.358 ( -1.767 -2.461 0.000) 3.029 7.698 ( 7.028 29.202 0.000) 30.036 8.859 ( 33.444 7.837 0.000) 34.350 9.324 ( 22.715 9.183 0.000) 24.501 9.329 ( 0.133 0.629 0.000) 0.643 9.638 ( 14.003 18.306 0.000) 23.048 13.342 ( -3.504 0.193 0.000) 3.509 ======================= Grid point 15 (10/56) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 6.10e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.935 ( 14.147 8.379 0.000) 16.442 1.950 ( 15.247 8.288 0.000) 17.354 2.633 ( -6.108 1.397 0.000) 6.266 2.718 ( -4.669 9.596 0.000) 10.672 3.389 ( 7.043 -8.353 0.000) 10.926 3.661 ( 2.810 -14.255 0.000) 14.529 3.711 ( 26.733 7.079 0.000) 27.654 3.908 ( 10.955 -1.594 0.000) 11.070 4.177 ( 7.054 15.481 0.000) 17.012 4.190 ( -1.774 1.570 0.000) 2.369 4.365 ( 2.816 16.402 0.000) 16.642 4.512 ( -10.813 5.176 0.000) 11.988 4.738 ( 4.822 4.415 0.000) 6.538 4.763 ( 5.131 6.901 0.000) 8.599 4.852 ( 4.455 7.389 0.000) 8.628 4.992 ( 2.648 19.370 0.000) 19.550 6.755 ( 14.468 -16.972 0.000) 22.302 7.330 ( -1.082 -3.292 0.000) 3.466 7.875 ( 9.957 37.347 0.000) 38.652 9.331 ( 0.085 0.887 0.000) 0.891 9.393 ( 20.497 7.986 0.000) 21.998 9.491 ( 2.738 16.652 0.000) 16.875 10.038 ( 18.868 10.494 0.000) 21.590 13.280 ( -2.649 2.403 0.000) 3.576 ======================= Grid point 16 (11/56) ======================= q-point: (-0.50 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 6.10e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.088 ( 0.000 7.793 0.000) 7.793 2.125 ( 0.000 10.105 0.000) 10.105 2.541 ( 0.000 -1.558 0.000) 1.558 2.653 ( 0.000 9.588 0.000) 9.588 3.456 ( 0.000 -11.432 0.000) 11.432 3.685 ( 0.000 -16.236 0.000) 16.236 4.077 ( 0.000 -0.515 0.000) 0.515 4.091 ( 0.000 7.460 0.000) 7.460 4.107 ( -0.000 -0.946 0.000) 0.946 4.202 ( -0.000 5.869 0.000) 5.869 4.338 ( -0.000 14.580 0.000) 14.580 4.383 ( -0.000 18.610 0.000) 18.610 4.806 ( 0.000 6.068 0.000) 6.068 4.834 ( 0.000 9.092 0.000) 9.092 4.881 ( 0.000 7.314 0.000) 7.314 5.005 ( 0.000 17.638 0.000) 17.638 6.881 ( 0.000 -18.817 0.000) 18.817 7.319 ( 0.000 -3.641 0.000) 3.641 7.986 ( 0.000 38.748 0.000) 38.748 9.332 ( 0.000 0.986 0.000) 0.986 9.501 ( 0.000 17.586 0.000) 17.586 9.610 ( 0.000 8.625 0.000) 8.625 10.224 ( 0.000 8.600 0.000) 8.600 13.253 ( 0.000 3.432 0.000) 3.432 ======================= Grid point 24 (12/56) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 6.10e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 186 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.489 ( 15.128 15.128 0.000) 21.394 1.507 ( 17.866 17.866 0.000) 25.267 2.713 ( 6.917 6.917 0.000) 9.782 2.817 ( 31.454 31.454 0.000) 44.483 2.851 ( 12.051 12.051 0.000) 17.043 3.170 ( 2.995 2.995 0.000) 4.236 3.399 ( -3.996 -3.996 0.000) 5.652 3.572 ( 1.395 1.395 0.000) 1.972 4.064 ( 13.672 13.672 0.000) 19.335 4.149 ( 6.067 6.067 0.000) 8.581 4.276 ( 12.036 12.036 0.000) 17.022 4.644 ( 13.482 13.482 0.000) 19.067 4.694 ( 0.219 0.219 0.000) 0.310 4.743 ( 2.397 2.397 0.000) 3.390 4.746 ( 1.290 1.290 0.000) 1.824 5.166 ( 20.498 20.498 0.000) 28.989 5.676 ( 21.899 21.899 0.000) 30.970 7.349 ( -2.820 -2.820 0.000) 3.987 8.019 ( 19.743 19.743 0.000) 27.921 8.508 ( 24.752 24.752 0.000) 35.004 9.105 ( 29.746 29.746 0.000) 42.067 9.334 ( 0.525 0.525 0.000) 0.742 9.775 ( 11.118 11.118 0.000) 15.724 13.376 ( -1.059 -1.059 0.000) 1.497 ======================= Grid point 25 (13/56) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 6.10e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.788 ( 16.161 9.246 0.000) 18.619 1.851 ( 17.570 15.098 0.000) 23.166 2.782 ( -0.553 4.913 0.000) 4.944 2.998 ( 2.165 14.130 0.000) 14.295 3.159 ( 0.251 -5.316 0.000) 5.322 3.365 ( 3.075 -8.097 0.000) 8.662 3.460 ( 27.694 20.849 0.000) 34.665 3.658 ( 8.158 -2.789 0.000) 8.622 4.234 ( 1.646 2.889 0.000) 3.325 4.300 ( 10.748 14.403 0.000) 17.972 4.526 ( 12.765 15.606 0.000) 20.161 4.737 ( 5.155 5.272 0.000) 7.373 4.741 ( -1.733 5.986 0.000) 6.232 4.807 ( 4.750 6.348 0.000) 7.928 4.895 ( 11.674 12.905 0.000) 17.402 5.391 ( 5.649 28.302 0.000) 28.860 6.163 ( 23.787 -4.089 0.000) 24.136 7.290 ( -3.151 -4.519 0.000) 5.509 8.351 ( 16.626 36.497 0.000) 40.106 9.086 ( 32.108 16.276 0.000) 35.998 9.345 ( 0.540 1.023 0.000) 1.156 9.670 ( 24.241 25.099 0.000) 34.895 9.976 ( 12.487 16.076 0.000) 20.356 13.363 ( -0.372 2.238 0.000) 2.268 ======================= Grid point 26 (14/56) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 6.10e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.095 ( 15.650 6.272 0.000) 16.860 2.151 ( 13.057 13.616 0.000) 18.865 2.674 ( -9.787 2.479 0.000) 10.096 2.957 ( -4.856 14.560 0.000) 15.348 3.182 ( 2.252 -11.254 0.000) 11.477 3.383 ( 0.089 -14.488 0.000) 14.488 3.854 ( 11.198 -4.132 0.000) 11.936 3.975 ( 23.725 17.950 0.000) 29.750 4.196 ( -5.238 -1.483 0.000) 5.444 4.446 ( 3.369 12.640 0.000) 13.081 4.645 ( -3.434 9.849 0.000) 10.430 4.724 ( 3.072 17.958 0.000) 18.219 4.878 ( 8.260 10.385 0.000) 13.270 4.957 ( 10.500 13.133 0.000) 16.814 5.054 ( 4.570 13.096 0.000) 13.870 5.426 ( -1.525 24.134 0.000) 24.182 6.494 ( 10.871 -11.131 0.000) 15.559 7.238 ( -2.092 -6.216 0.000) 6.559 8.644 ( 12.613 41.839 0.000) 43.699 9.354 ( 0.335 1.418 0.000) 1.457 9.615 ( 21.230 15.004 0.000) 25.997 9.908 ( 4.648 25.130 0.000) 25.557 10.287 ( 15.070 14.374 0.000) 20.826 13.360 ( 0.003 6.143 0.000) 6.143 ======================= Grid point 27 (15/56) ======================= q-point: (-0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 6.10e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.292 ( 0.000 13.031 0.000) 13.031 2.317 ( 0.000 8.711 0.000) 8.711 2.504 ( -0.000 -2.015 0.000) 2.015 2.891 ( 0.000 14.576 0.000) 14.576 3.211 ( 0.000 -13.287 0.000) 13.287 3.380 ( -0.000 -15.346 0.000) 15.346 4.051 ( 0.000 -2.372 0.000) 2.372 4.056 ( -0.000 -4.660 0.000) 4.660 4.312 ( 0.000 14.234 0.000) 14.234 4.372 ( -0.000 11.790 0.000) 11.790 4.601 ( -0.000 12.361 0.000) 12.361 4.757 ( 0.000 19.165 0.000) 19.165 4.979 ( 0.000 11.962 0.000) 11.962 5.083 ( 0.000 13.205 0.000) 13.205 5.094 ( 0.000 17.549 0.000) 17.549 5.385 ( 0.000 20.436 0.000) 20.436 6.594 ( 0.000 -12.139 0.000) 12.139 7.217 ( 0.000 -6.961 0.000) 6.961 8.773 ( 0.000 42.676 0.000) 42.676 9.357 ( 0.000 1.567 0.000) 1.567 9.826 ( 0.000 15.547 0.000) 15.547 9.948 ( 0.000 25.253 0.000) 25.253 10.435 ( 0.000 12.520 0.000) 12.520 13.361 ( 0.000 7.977 0.000) 7.977 ======================= Grid point 36 (16/56) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 6.10e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.976 ( 10.800 10.800 0.000) 15.274 2.152 ( 15.925 15.925 0.000) 22.521 2.824 ( -1.085 -1.085 0.000) 1.534 3.069 ( -5.404 -5.404 0.000) 7.642 3.187 ( -6.643 -6.643 0.000) 9.395 3.228 ( 7.514 7.514 0.000) 10.626 3.626 ( 1.340 1.340 0.000) 1.895 3.922 ( 24.117 24.117 0.000) 34.106 4.233 ( -3.089 -3.089 0.000) 4.369 4.533 ( 9.965 9.965 0.000) 14.093 4.773 ( 6.445 6.445 0.000) 9.114 4.898 ( 11.124 11.124 0.000) 15.732 4.918 ( 14.162 14.162 0.000) 20.028 4.931 ( 7.349 7.349 0.000) 10.393 5.143 ( 11.976 11.976 0.000) 16.937 5.829 ( 13.237 13.237 0.000) 18.719 6.138 ( 3.606 3.606 0.000) 5.100 7.193 ( -5.380 -5.380 0.000) 7.609 8.988 ( 28.491 28.491 0.000) 40.293 9.365 ( 1.019 1.019 0.000) 1.442 9.484 ( 24.855 24.855 0.000) 35.150 10.167 ( 23.017 23.017 0.000) 32.550 10.234 ( 11.991 11.991 0.000) 16.958 13.428 ( 4.314 4.314 0.000) 6.101 ======================= Grid point 37 (17/56) ======================= q-point: ( 0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 6.10e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.204 ( 13.014 5.872 0.000) 14.277 2.429 ( 12.224 15.011 0.000) 19.358 2.708 ( -10.861 0.856 0.000) 10.895 2.985 ( -2.012 -9.510 0.000) 9.721 3.122 ( -1.620 -12.535 0.000) 12.639 3.239 ( -4.156 14.345 0.000) 14.935 3.753 ( 10.288 -6.200 0.000) 12.012 4.129 ( -7.413 -5.395 0.000) 9.168 4.334 ( 18.469 18.697 0.000) 26.281 4.668 ( 3.359 10.667 0.000) 11.184 4.810 ( -0.750 7.035 0.000) 7.075 5.031 ( 4.030 12.800 0.000) 13.419 5.119 ( 10.761 14.132 0.000) 17.763 5.243 ( 16.514 16.528 0.000) 23.365 5.313 ( 5.162 12.971 0.000) 13.960 5.847 ( -6.448 18.966 0.000) 20.032 6.305 ( 8.959 -9.394 0.000) 12.981 7.101 ( -3.901 -7.926 0.000) 8.834 9.381 ( 0.624 1.391 0.000) 1.524 9.408 ( 15.467 36.881 0.000) 39.993 9.943 ( 20.252 18.654 0.000) 27.534 10.358 ( 4.425 19.834 0.000) 20.322 10.544 ( 12.366 11.797 0.000) 17.091 13.510 ( 3.791 9.191 0.000) 9.943 ======================= Grid point 38 (18/56) ======================= q-point: (-0.50 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 6.10e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.448 ( 0.000 5.594 0.000) 5.594 2.477 ( -0.000 -0.529 0.000) 0.529 2.561 ( 0.000 14.685 0.000) 14.685 2.972 ( 0.000 -11.546 0.000) 11.546 3.106 ( -0.000 -13.372 0.000) 13.372 3.179 ( 0.000 15.044 0.000) 15.044 3.933 ( 0.000 -7.955 0.000) 7.955 3.981 ( -0.000 -5.073 0.000) 5.073 4.592 ( 0.000 14.342 0.000) 14.342 4.623 ( -0.000 13.570 0.000) 13.570 4.801 ( 0.000 8.610 0.000) 8.610 5.071 ( 0.000 13.206 0.000) 13.206 5.244 ( 0.000 15.094 0.000) 15.094 5.347 ( -0.000 13.487 0.000) 13.487 5.453 ( 0.000 18.909 0.000) 18.909 5.732 ( -0.000 15.160 0.000) 15.160 6.393 ( -0.000 -9.445 0.000) 9.445 7.061 ( 0.000 -9.187 0.000) 9.187 9.387 ( 0.000 1.529 0.000) 1.529 9.560 ( -0.000 38.717 0.000) 38.717 10.153 ( 0.000 18.060 0.000) 18.060 10.397 ( 0.000 19.913 0.000) 19.913 10.655 ( 0.000 9.332 0.000) 9.332 13.550 ( 0.000 11.325 0.000) 11.325 ======================= Grid point 48 (19/56) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 6.10e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 186 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.337 ( 8.281 8.281 0.000) 11.711 2.690 ( -4.406 -4.406 0.000) 6.231 2.694 ( 11.791 11.791 0.000) 16.675 2.821 ( -6.210 -6.210 0.000) 8.783 2.935 ( -6.491 -6.491 0.000) 9.180 3.452 ( 4.976 4.976 0.000) 7.038 3.668 ( 0.806 0.806 0.000) 1.140 3.998 ( -8.139 -8.139 0.000) 11.511 4.650 ( 13.725 13.725 0.000) 19.411 4.836 ( 6.125 6.125 0.000) 8.662 4.898 ( 2.184 2.184 0.000) 3.088 5.202 ( 5.518 5.518 0.000) 7.804 5.377 ( 11.866 11.866 0.000) 16.781 5.509 ( 6.816 6.816 0.000) 9.639 5.559 ( 15.834 15.834 0.000) 22.393 6.107 ( -3.337 -3.337 0.000) 4.719 6.133 ( 2.569 2.569 0.000) 3.633 6.956 ( -6.454 -6.454 0.000) 9.127 9.403 ( 0.843 0.843 0.000) 1.192 9.986 ( 22.222 22.222 0.000) 31.427 10.286 ( 16.115 16.115 0.000) 22.790 10.609 ( 6.772 6.772 0.000) 9.577 10.715 ( 5.383 5.383 0.000) 7.613 13.678 ( 7.311 7.311 0.000) 10.339 ======================= Grid point 49 (20/56) ======================= q-point: (-0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 6.10e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.490 ( 0.000 1.766 0.000) 1.766 2.553 ( -0.000 5.959 0.000) 5.959 2.781 ( -0.000 -8.221 0.000) 8.221 2.822 ( 0.000 11.611 0.000) 11.611 2.873 ( 0.000 -11.060 0.000) 11.060 3.450 ( 0.000 13.265 0.000) 13.265 3.774 ( -0.000 -7.928 0.000) 7.928 3.857 ( 0.000 -7.940 0.000) 7.940 4.828 ( -0.000 9.781 0.000) 9.781 4.849 ( 0.000 9.198 0.000) 9.198 4.924 ( 0.000 4.091 0.000) 4.091 5.253 ( 0.000 6.000 0.000) 6.000 5.515 ( 0.000 12.006 0.000) 12.006 5.561 ( -0.000 8.244 0.000) 8.244 5.780 ( 0.000 15.021 0.000) 15.021 5.947 ( -0.000 7.371 0.000) 7.371 6.218 ( 0.000 -9.330 0.000) 9.330 6.888 ( 0.000 -8.046 0.000) 8.046 9.411 ( 0.000 0.924 0.000) 0.924 10.204 ( -0.000 28.121 0.000) 28.121 10.472 ( 0.000 14.234 0.000) 14.234 10.663 ( 0.000 7.580 0.000) 7.580 10.749 ( -0.000 -0.400 0.000) 0.400 13.753 ( 0.000 8.720 0.000) 8.720 ======================= Grid point 65 (21/56) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 6.10e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.520 ( 0.000 0.000 0.000) 0.000 2.687 ( -0.000 -0.000 0.000) 0.000 2.689 ( 0.000 0.000 0.000) 0.000 2.689 ( 0.000 0.000 0.000) 0.000 2.947 ( 0.000 0.000 0.000) 0.000 3.674 ( -0.000 -0.000 0.000) 0.000 3.684 ( 0.000 0.000 0.000) 0.000 3.684 ( 0.000 0.000 0.000) 0.000 4.942 ( -0.000 -0.000 0.000) 0.000 4.942 ( 0.000 0.000 0.000) 0.000 4.947 ( 0.000 0.000 0.000) 0.000 5.308 ( 0.000 0.000 0.000) 0.000 5.642 ( 0.000 0.000 0.000) 0.000 5.642 ( 0.000 0.000 0.000) 0.000 6.016 ( -0.000 -0.000 0.000) 0.000 6.016 ( 0.000 0.000 0.000) 0.000 6.036 ( 0.000 0.000 0.000) 0.000 6.801 ( 0.000 0.000 0.000) 0.000 9.420 ( 0.000 0.000 0.000) 0.000 10.585 ( -0.000 -0.000 0.000) 0.000 10.638 ( 0.000 0.000 0.000) 0.000 10.638 ( 0.000 0.000 0.000) 0.000 10.708 ( -0.000 -0.000 0.000) 0.000 13.842 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 133 (22/56) ======================= q-point: ( 0.10 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 6.10e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.976 ( 15.725 15.725 15.725) 27.237 0.976 ( 15.725 15.725 15.725) 27.237 1.807 ( 30.697 30.697 30.697) 53.168 2.455 ( 7.891 7.891 7.891) 13.668 2.455 ( 7.891 7.891 7.891) 13.668 3.041 ( 10.744 10.744 10.744) 18.609 3.441 ( -2.316 -2.316 -2.316) 4.012 3.617 ( 3.072 3.072 3.072) 5.321 3.617 ( 3.072 3.072 3.072) 5.321 4.010 ( 5.205 5.205 5.205) 9.016 4.010 ( 5.205 5.205 5.205) 9.016 4.341 ( 10.845 10.845 10.845) 18.785 4.643 ( 13.240 13.240 13.240) 22.933 4.643 ( 13.240 13.240 13.240) 22.933 4.708 ( -0.083 -0.083 -0.083) 0.144 4.775 ( 6.858 6.858 6.858) 11.879 4.775 ( 6.858 6.858 6.858) 11.879 7.414 ( 1.706 1.706 1.706) 2.956 7.736 ( 10.909 10.909 10.909) 18.895 7.736 ( 10.909 10.909 10.909) 18.895 8.274 ( 16.389 16.389 16.389) 28.387 9.444 ( 4.296 4.296 4.296) 7.441 9.444 ( 4.296 4.296 4.296) 7.441 13.425 ( -1.964 -1.964 -1.964) 3.401 ======================= Grid point 134 (23/56) ======================= q-point: ( 0.20 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 6.10e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.312 ( 18.934 10.738 10.738) 24.271 1.333 ( 20.039 10.342 10.342) 24.809 2.466 ( 32.795 20.201 20.201) 43.493 2.627 ( 8.300 4.889 4.889) 10.803 2.687 ( 17.495 5.766 5.766) 19.302 3.214 ( 5.411 8.347 8.347) 12.986 3.419 ( 0.257 -4.669 -4.669) 6.608 3.680 ( 7.300 2.580 2.580) 8.161 3.749 ( 7.489 1.661 1.661) 7.849 4.142 ( 8.326 7.145 7.145) 13.092 4.142 ( 8.484 7.036 7.036) 13.076 4.573 ( 12.696 10.803 10.803) 19.864 4.681 ( 0.002 4.480 4.480) 6.336 4.715 ( 0.606 1.976 1.976) 2.859 4.741 ( 2.206 2.245 2.245) 3.866 4.890 ( 8.112 18.396 18.396) 27.251 5.477 ( 44.182 5.159 5.159) 44.780 7.418 ( -1.289 0.466 0.466) 1.448 7.783 ( 4.280 18.635 18.635) 26.699 8.267 ( 33.685 7.236 7.236) 35.205 8.783 ( 33.508 12.257 12.257) 37.727 9.453 ( 0.563 6.732 6.732) 9.536 9.574 ( 5.993 8.052 8.052) 12.868 13.386 ( -2.142 -1.396 -1.396) 2.913 ======================= Grid point 135 (24/56) ======================= q-point: ( 0.30 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 6.10e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.667 ( 17.831 7.369 7.369) 20.653 1.715 ( 19.620 7.973 7.973) 22.629 2.717 ( 0.507 2.582 2.582) 3.686 2.790 ( 5.267 6.140 6.140) 10.155 3.236 ( 32.605 15.472 15.472) 39.266 3.264 ( 2.481 -1.639 -1.639) 3.396 3.458 ( 3.631 -7.555 -7.555) 11.285 3.863 ( 10.175 2.233 2.233) 10.654 3.890 ( 6.799 0.186 0.186) 6.804 4.306 ( 8.258 9.162 9.162) 15.364 4.314 ( 8.538 9.619 9.619) 16.060 4.670 ( -1.718 2.573 2.573) 4.024 4.714 ( 0.250 3.200 3.200) 4.533 4.736 ( 4.693 6.008 6.008) 9.707 4.867 ( 10.216 9.677 9.677) 17.078 5.040 ( 6.628 18.839 18.839) 27.455 6.223 ( 31.259 -3.855 -3.855) 31.731 7.385 ( -1.840 -0.070 -0.070) 1.843 7.921 ( 10.468 23.758 23.758) 35.192 8.929 ( 33.594 7.350 7.350) 35.165 9.359 ( 20.318 9.209 9.209) 24.133 9.464 ( 0.445 7.227 7.227) 10.230 9.748 ( 16.312 11.727 11.727) 23.262 13.343 ( -2.381 0.341 0.341) 2.430 ======================= Grid point 136 (25/56) ======================= q-point: ( 0.40 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 6.10e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.972 ( 13.493 5.597 5.597) 15.643 2.062 ( 16.130 8.097 8.097) 19.781 2.660 ( -5.290 1.630 1.630) 5.771 2.757 ( -6.770 5.622 5.622) 10.443 3.330 ( 4.025 -6.690 -6.690) 10.282 3.534 ( 3.614 -9.899 -9.899) 14.458 3.799 ( 24.569 9.120 9.120) 27.749 3.989 ( 3.329 -2.595 -2.595) 4.954 4.026 ( 6.990 1.184 1.184) 7.187 4.420 ( 1.721 10.932 10.932) 15.555 4.429 ( 4.250 10.987 10.987) 16.108 4.569 ( -8.077 6.135 6.135) 11.853 4.792 ( 7.015 5.674 5.674) 10.658 4.836 ( 5.746 7.723 7.723) 12.342 5.020 ( 4.930 10.906 10.906) 16.193 5.115 ( 0.994 16.339 16.339) 23.128 6.628 ( 12.072 -9.703 -9.703) 18.276 7.356 ( -1.032 -0.423 -0.423) 1.193 8.149 ( 11.402 27.300 27.300) 40.257 9.467 ( 20.568 7.896 7.896) 23.404 9.469 ( 0.105 7.464 7.464) 10.557 9.536 ( 3.886 10.702 10.702) 15.626 10.132 ( 17.434 9.340 9.340) 21.873 13.302 ( -1.730 2.426 2.426) 3.842 ======================= Grid point 137 (26/56) ======================= q-point: (-0.50 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 6.10e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.122 ( 0.000 5.196 5.196) 7.348 2.253 ( 0.000 9.968 9.968) 14.096 2.587 ( 0.000 1.245 1.245) 1.761 2.650 ( 0.000 3.265 3.265) 4.617 3.374 ( 0.000 -8.169 -8.169) 11.552 3.572 ( 0.000 -10.732 -10.732) 15.177 4.019 ( -0.000 -3.966 -3.966) 5.609 4.030 ( 0.000 -3.819 -3.819) 5.402 4.194 ( 0.000 10.264 10.264) 14.516 4.342 ( -0.000 7.586 7.586) 10.728 4.468 ( -0.000 11.932 11.932) 16.874 4.484 ( -0.000 12.285 12.285) 17.374 4.887 ( 0.000 7.602 7.602) 10.750 4.905 ( 0.000 8.387 8.387) 11.860 5.060 ( 0.000 11.328 11.328) 16.020 5.107 ( 0.000 14.874 14.874) 21.035 6.734 ( 0.000 -10.998 -10.998) 15.553 7.346 ( 0.000 -0.522 -0.522) 0.738 8.271 ( 0.000 27.873 27.873) 39.418 9.469 ( 0.000 7.469 7.469) 10.563 9.557 ( 0.000 11.748 11.748) 16.614 9.684 ( 0.000 7.839 7.839) 11.087 10.304 ( 0.000 8.002 8.002) 11.316 13.284 ( 0.000 3.405 3.405) 4.815 ======================= Grid point 145 (27/56) ======================= q-point: ( 0.20 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 6.10e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.562 ( 13.786 13.786 7.256) 20.802 1.579 ( 15.864 15.864 6.732) 23.424 2.741 ( 5.626 5.626 2.602) 8.371 2.779 ( 8.312 8.312 -2.224) 11.964 2.992 ( 26.998 26.998 15.977) 41.389 3.341 ( -3.335 -3.335 -4.601) 6.589 3.374 ( 6.312 6.312 16.323) 18.605 3.633 ( -0.817 -0.817 4.588) 4.732 3.906 ( 8.974 8.974 -10.280) 16.332 4.300 ( 9.877 9.877 9.803) 17.064 4.334 ( 12.006 12.006 6.476) 18.172 4.704 ( 0.680 0.680 1.084) 1.449 4.754 ( 5.353 5.353 7.090) 10.372 4.790 ( 4.271 4.271 4.647) 7.620 4.831 ( 10.533 10.533 10.359) 18.143 5.329 ( 17.656 17.656 17.410) 30.440 5.700 ( 21.430 21.430 2.648) 30.422 7.393 ( -2.551 -2.551 2.684) 4.497 8.188 ( 18.807 18.807 18.335) 32.304 8.549 ( 25.459 25.459 4.589) 36.295 9.187 ( 27.052 27.052 11.826) 40.043 9.521 ( 3.313 3.313 15.165) 15.872 9.786 ( 11.283 11.283 1.100) 15.995 13.367 ( -0.476 -0.476 -0.636) 0.926 ======================= Grid point 146 (28/56) ======================= q-point: ( 0.30 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 6.10e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.837 ( 14.980 8.919 5.263) 18.211 1.900 ( 17.265 12.423 4.159) 21.673 2.789 ( -1.231 4.160 0.284) 4.347 2.914 ( 5.034 4.782 -4.028) 8.028 3.242 ( -3.962 1.069 5.395) 6.778 3.315 ( 0.432 -6.749 -4.396) 8.066 3.608 ( 19.517 16.017 10.952) 27.521 3.731 ( 12.229 -1.768 8.401) 14.941 4.038 ( 4.434 5.505 -11.825) 13.777 4.490 ( 9.187 11.216 12.032) 18.840 4.575 ( 11.805 15.077 6.068) 20.087 4.738 ( 2.793 5.103 2.107) 6.187 4.818 ( 3.028 7.308 6.952) 10.531 4.889 ( 6.823 9.564 8.098) 14.269 5.063 ( 11.494 11.465 13.395) 21.047 5.511 ( 4.362 26.411 12.809) 29.676 6.166 ( 21.806 -1.856 0.677) 21.895 7.338 ( -2.952 -4.242 3.171) 6.063 8.505 ( 16.445 34.249 16.556) 41.444 9.146 ( 32.714 15.886 6.476) 36.939 9.495 ( 3.245 3.141 15.388) 16.037 9.759 ( 17.753 24.537 7.864) 31.290 10.017 ( 15.944 14.305 4.677) 21.926 13.368 ( 0.548 2.596 0.816) 2.776 ======================= Grid point 147 (29/56) ======================= q-point: ( 0.40 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 6.10e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.114 ( 13.237 7.553 3.169) 15.566 2.218 ( 15.675 9.198 4.861) 18.814 2.694 ( -8.047 2.013 1.466) 8.424 2.915 ( -5.612 9.251 -2.456) 11.096 3.173 ( -0.628 -8.085 -1.491) 8.245 3.327 ( 0.665 -11.537 -5.611) 12.846 3.819 ( 7.546 -7.327 -2.389) 10.786 4.006 ( 2.058 2.344 -9.798) 10.283 4.169 ( 16.796 14.519 11.847) 25.165 4.603 ( 1.060 10.556 12.380) 16.304 4.723 ( 2.684 13.101 7.379) 15.274 4.746 ( 0.127 13.960 5.063) 14.851 4.962 ( 10.148 12.274 8.059) 17.848 5.044 ( 8.825 13.471 8.576) 18.246 5.227 ( 5.304 11.845 14.216) 19.249 5.529 ( -2.062 23.346 11.210) 25.980 6.460 ( 9.282 -7.731 -2.700) 12.378 7.291 ( -1.705 -5.807 3.618) 7.051 8.799 ( 12.762 38.094 16.443) 43.410 9.522 ( 0.604 1.920 16.404) 16.527 9.683 ( 21.479 14.661 7.161) 26.973 9.936 ( 3.927 25.091 3.025) 25.576 10.359 ( 14.825 13.420 7.337) 21.301 13.382 ( 0.776 6.260 2.558) 6.807 ======================= Grid point 148 (30/56) ======================= q-point: (-0.50 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 6.10e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.271 ( 0.000 9.532 1.609) 9.667 2.439 ( 0.000 9.004 7.821) 11.927 2.545 ( -0.000 -3.058 4.119) 5.130 2.818 ( -0.000 11.606 -6.467) 13.286 3.181 ( 0.000 -11.176 -3.417) 11.687 3.333 ( 0.000 -13.293 -4.998) 14.201 3.940 ( 0.000 -4.504 -9.466) 10.483 3.951 ( -0.000 -5.339 -8.329) 9.894 4.449 ( 0.000 15.388 12.883) 20.069 4.508 ( -0.000 11.232 11.574) 16.128 4.726 ( -0.000 12.035 11.249) 16.474 4.777 ( -0.000 17.802 4.728) 18.419 5.075 ( 0.000 12.324 9.711) 15.690 5.159 ( 0.000 17.072 6.676) 18.331 5.271 ( 0.000 12.265 15.167) 19.505 5.485 ( 0.000 20.613 10.757) 23.251 6.543 ( 0.000 -8.717 -4.085) 9.627 7.275 ( 0.000 -6.432 3.908) 7.526 8.930 ( 0.000 38.705 16.559) 42.098 9.526 ( 0.000 1.884 16.403) 16.511 9.898 ( 0.000 15.012 7.552) 16.805 9.970 ( 0.000 25.115 2.592) 25.248 10.502 ( 0.000 11.849 6.760) 13.641 13.391 ( 0.000 7.980 3.376) 8.664 ======================= Grid point 157 (31/56) ======================= q-point: ( 0.30 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 6.10e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.013 ( 10.179 10.179 3.864) 14.906 2.169 ( 14.969 14.969 1.306) 21.210 2.827 ( -1.141 -1.141 0.242) 1.632 2.959 ( 0.323 0.323 -7.752) 7.765 3.162 ( -5.984 -5.984 -2.639) 8.865 3.303 ( -0.564 -0.564 5.483) 5.540 3.578 ( -1.394 -1.394 -4.594) 4.999 4.008 ( 6.071 6.071 -7.232) 11.226 4.153 ( 15.139 15.139 9.789) 23.542 4.690 ( 8.948 8.948 12.512) 17.796 4.825 ( 8.662 8.662 6.253) 13.754 4.881 ( 9.453 9.453 2.338) 13.571 4.998 ( 12.706 12.706 8.304) 19.795 5.080 ( 10.411 10.411 11.020) 18.390 5.288 ( 11.289 11.289 12.336) 20.176 5.914 ( 11.883 11.883 8.825) 18.981 6.169 ( 4.144 4.144 3.323) 6.737 7.242 ( -5.291 -5.291 3.924) 8.449 9.108 ( 26.877 26.877 12.947) 40.155 9.538 ( 1.869 1.869 17.136) 17.339 9.542 ( 24.977 24.977 6.122) 35.850 10.249 ( 12.057 12.057 1.532) 17.120 10.252 ( 21.863 21.863 8.617) 32.097 13.442 ( 4.919 4.919 1.769) 7.177 ======================= Grid point 158 (32/56) ======================= q-point: ( 0.40 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 6.10e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.230 ( 12.317 5.609 2.762) 13.813 2.440 ( 12.392 13.270 0.632) 18.168 2.722 ( -9.274 0.605 1.049) 9.353 2.951 ( -0.297 -6.411 -3.622) 7.370 3.093 ( -1.667 -9.621 -2.889) 10.183 3.193 ( -8.479 7.859 -3.381) 12.045 3.665 ( 8.120 -8.379 -7.919) 14.101 3.967 ( -5.741 -4.851 -13.941) 15.838 4.504 ( 16.784 18.111 15.522) 29.165 4.808 ( 2.505 10.565 12.246) 16.366 4.908 ( 1.565 7.674 9.748) 12.504 5.036 ( 5.900 13.892 3.488) 15.491 5.239 ( 9.736 15.623 9.464) 20.699 5.312 ( 14.126 13.744 8.133) 21.321 5.459 ( 5.977 12.063 12.108) 18.107 5.929 ( -5.751 17.562 8.477) 20.331 6.322 ( 7.549 -7.213 1.896) 10.612 7.154 ( -3.551 -8.152 4.455) 9.946 9.494 ( 12.230 25.629 11.547) 30.656 9.576 ( 3.405 11.119 16.964) 20.567 10.004 ( 20.353 18.244 6.373) 28.066 10.380 ( 4.201 19.383 2.293) 19.966 10.605 ( 11.969 11.628 6.369) 17.861 13.536 ( 4.299 9.437 2.921) 10.773 ======================= Grid point 159 (33/56) ======================= q-point: (-0.50 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 6.10e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.440 ( 0.000 7.282 0.320) 7.289 2.501 ( -0.000 -1.202 2.484) 2.760 2.618 ( -0.000 10.726 3.921) 11.420 2.950 ( 0.000 -8.486 -2.646) 8.889 3.076 ( 0.000 10.889 -8.819) 14.013 3.087 ( -0.000 -12.285 -2.141) 12.471 3.817 ( 0.000 -8.539 -10.408) 13.462 3.841 ( -0.000 -6.093 -12.704) 14.090 4.743 ( 0.000 14.749 14.127) 20.423 4.753 ( -0.000 13.411 12.180) 18.117 4.926 ( 0.000 8.810 11.545) 14.523 5.093 ( -0.000 14.611 4.059) 15.164 5.341 ( 0.000 14.862 9.660) 17.725 5.499 ( -0.000 10.741 12.792) 16.703 5.507 ( 0.000 18.272 5.349) 19.038 5.831 ( 0.000 15.011 10.093) 18.088 6.394 ( -0.000 -7.274 0.314) 7.281 7.119 ( 0.000 -9.545 4.870) 10.716 9.559 ( -0.000 1.596 17.003) 17.078 9.664 ( 0.000 36.790 11.035) 38.409 10.215 ( 0.000 17.499 6.326) 18.608 10.418 ( 0.000 19.904 2.329) 20.040 10.712 ( 0.000 9.005 5.824) 10.724 13.581 ( 0.000 11.399 3.450) 11.909 ======================= Grid point 169 (34/56) ======================= q-point: ( 0.40 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 6.10e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.356 ( 7.897 7.897 1.973) 11.341 2.683 ( 10.262 10.262 -1.115) 14.556 2.696 ( -4.360 -4.360 0.633) 6.198 2.831 ( -3.754 -3.754 0.012) 5.309 2.925 ( -6.194 -6.194 -1.115) 8.831 3.342 ( 2.594 2.594 -9.394) 10.085 3.547 ( -0.328 -0.328 -11.330) 11.339 3.844 ( -7.779 -7.779 -14.015) 17.817 4.807 ( 12.865 12.865 14.582) 23.316 4.980 ( 6.320 6.320 13.153) 15.903 5.008 ( 2.965 2.965 10.662) 11.457 5.243 ( 7.323 7.323 5.253) 11.612 5.501 ( 10.266 10.266 11.287) 18.390 5.545 ( 10.407 10.407 5.148) 15.592 5.679 ( 10.899 10.899 9.456) 18.083 6.162 ( -2.475 -2.475 5.469) 6.493 6.187 ( 2.237 2.237 5.655) 6.480 7.005 ( -6.625 -6.625 4.306) 10.311 9.574 ( 1.034 1.034 16.956) 17.019 10.074 ( 21.167 21.167 9.258) 31.334 10.340 ( 15.882 15.882 5.570) 23.141 10.628 ( 6.890 6.890 1.964) 9.940 10.773 ( 5.101 5.101 6.019) 9.395 13.708 ( 7.521 7.521 3.390) 11.163 ======================= Grid point 170 (35/56) ======================= q-point: (-0.50 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 6.10e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.505 ( 0.000 1.434 1.506) 2.080 2.558 ( -0.000 6.016 0.633) 6.049 2.779 ( -0.000 -7.792 -0.219) 7.795 2.824 ( 0.000 5.670 -0.327) 5.680 2.882 ( 0.000 -5.324 0.487) 5.346 3.311 ( 0.000 12.115 -12.777) 17.608 3.644 ( 0.000 -8.729 -11.918) 14.772 3.705 ( -0.000 -8.196 -14.006) 16.228 4.976 ( -0.000 8.994 12.060) 15.045 4.979 ( 0.000 9.137 13.795) 16.547 5.058 ( -0.000 5.003 12.751) 13.697 5.311 ( 0.000 8.001 6.375) 10.230 5.600 ( 0.000 10.950 8.304) 13.743 5.658 ( 0.000 5.659 9.046) 10.670 5.827 ( 0.000 15.045 4.420) 15.680 6.044 ( -0.000 7.340 9.553) 12.047 6.255 ( 0.000 -7.646 3.860) 8.564 6.936 ( 0.000 -8.684 4.252) 9.669 9.584 ( 0.000 0.933 17.136) 17.161 10.281 ( -0.000 27.049 8.081) 28.231 10.524 ( 0.000 13.822 5.142) 14.747 10.684 ( 0.000 7.611 2.472) 8.003 10.803 ( -0.000 -0.284 5.678) 5.685 13.786 ( 0.000 8.798 3.603) 9.507 ======================= Grid point 186 (36/56) ======================= q-point: (-0.50 -0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 6.10e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.531 ( 0.000 0.000 1.146) 1.146 2.688 ( -0.000 -0.000 0.015) 0.015 2.691 ( 0.000 0.000 0.213) 0.213 2.691 ( 0.000 0.000 0.213) 0.213 2.963 ( 0.000 0.000 0.887) 0.887 3.511 ( -0.000 -0.000 -14.892) 14.892 3.543 ( 0.000 0.000 -13.183) 13.183 3.543 ( 0.000 0.000 -13.183) 13.183 5.066 ( -0.000 -0.000 11.777) 11.777 5.066 ( 0.000 0.000 11.777) 11.777 5.110 ( 0.000 0.000 15.074) 15.074 5.389 ( 0.000 0.000 8.302) 8.302 5.711 ( 0.000 0.000 6.803) 6.803 5.711 ( 0.000 0.000 6.803) 6.803 6.045 ( -0.000 -0.000 0.937) 0.937 6.113 ( 0.000 0.000 9.422) 9.422 6.113 ( 0.000 0.000 9.422) 9.422 6.841 ( 0.000 0.000 3.561) 3.561 9.593 ( 0.000 0.000 17.160) 17.160 10.647 ( -0.000 -0.000 6.592) 6.592 10.698 ( 0.000 0.000 6.241) 6.241 10.698 ( 0.000 0.000 6.241) 6.241 10.717 ( -0.000 -0.000 0.965) 0.965 13.875 ( 0.000 0.000 3.680) 3.680 ======================= Grid point 266 (37/56) ======================= q-point: ( 0.20 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 6.10e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.745 ( 11.131 11.131 11.131) 19.279 1.745 ( 11.131 11.131 11.131) 19.279 2.793 ( 2.710 2.710 2.710) 4.695 2.793 ( 2.710 2.710 2.710) 4.695 3.255 ( -4.062 -4.062 -4.062) 7.036 3.348 ( 16.607 16.607 16.607) 28.764 3.700 ( 15.691 15.691 15.691) 27.178 3.709 ( -1.796 -1.796 -1.796) 3.111 3.709 ( -1.796 -1.796 -1.796) 3.111 4.512 ( 12.053 12.053 12.053) 20.876 4.512 ( 12.053 12.053 12.053) 20.876 4.740 ( 2.922 2.922 2.922) 5.061 4.897 ( 7.234 7.234 7.234) 12.530 4.897 ( 7.234 7.234 7.234) 12.530 5.068 ( 13.111 13.111 13.111) 22.709 5.772 ( 15.116 15.116 15.116) 26.181 5.772 ( 15.116 15.116 15.116) 26.181 7.402 ( -1.619 -1.619 -1.619) 2.805 8.694 ( 21.789 21.789 21.789) 37.740 8.694 ( 21.789 21.789 21.789) 37.740 9.563 ( 25.088 25.088 25.088) 43.454 9.814 ( 8.355 8.355 8.355) 14.472 9.814 ( 8.355 8.355 8.355) 14.472 13.368 ( 1.036 1.036 1.036) 1.795 ======================= Grid point 267 (38/56) ======================= q-point: ( 0.30 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 6.10e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.980 ( 12.734 8.245 8.245) 17.266 1.991 ( 14.887 6.752 6.752) 17.686 2.799 ( -1.997 1.357 1.357) 2.770 2.873 ( 4.319 -1.288 -1.288) 4.687 3.198 ( -1.595 -5.950 -5.950) 8.565 3.357 ( -12.058 4.423 4.423) 13.584 3.709 ( 5.575 -3.588 -3.588) 7.538 3.747 ( 0.915 -7.544 -7.544) 10.709 4.096 ( 22.446 20.386 20.386) 36.538 4.735 ( 11.040 12.952 12.952) 21.387 4.757 ( 10.589 12.378 12.378) 20.459 4.824 ( 6.649 7.012 7.012) 11.939 5.001 ( 5.563 11.416 11.416) 17.076 5.077 ( 9.979 11.078 11.078) 18.575 5.309 ( 11.609 11.987 11.987) 20.546 5.842 ( 2.074 19.416 19.416) 27.537 6.197 ( 17.143 2.400 2.400) 17.475 7.354 ( -2.861 -1.757 -1.757) 3.790 8.957 ( 15.978 28.746 28.746) 43.681 9.342 ( 33.128 14.439 14.439) 38.915 9.843 ( 1.233 12.147 12.147) 17.222 9.942 ( 11.265 17.219 17.219) 26.830 10.174 ( 23.506 11.786 11.786) 28.815 13.408 ( 2.985 3.626 3.626) 5.934 ======================= Grid point 268 (39/56) ======================= q-point: ( 0.40 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 6.10e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.213 ( 11.209 6.398 6.398) 14.405 2.299 ( 17.006 4.205 4.205) 18.016 2.716 ( -6.147 1.102 1.102) 6.341 2.898 ( -4.930 -0.059 -0.059) 4.931 3.127 ( -8.048 -2.735 -2.735) 8.929 3.191 ( 0.441 -7.917 -7.917) 11.205 3.751 ( -0.212 -9.500 -9.500) 13.437 3.773 ( 1.416 -8.160 -8.160) 11.626 4.490 ( 17.792 19.306 19.306) 32.588 4.845 ( -0.006 11.902 11.902) 16.833 4.903 ( 6.149 13.357 13.357) 19.866 4.940 ( 2.800 12.038 12.038) 17.253 5.172 ( 11.898 13.532 13.532) 22.534 5.257 ( 8.098 13.145 13.145) 20.277 5.484 ( 6.227 12.098 12.098) 18.207 5.831 ( -3.170 18.297 18.297) 26.070 6.414 ( 6.372 -1.991 -1.991) 6.967 7.310 ( -1.556 -2.280 -2.280) 3.580 9.247 ( 12.778 29.072 29.072) 43.053 9.855 ( -0.020 12.219 12.219) 17.280 9.877 ( 21.128 13.143 13.143) 28.140 10.079 ( 4.557 15.809 15.809) 22.817 10.548 ( 13.549 11.748 11.748) 21.439 13.468 ( 2.844 6.632 6.632) 9.801 ======================= Grid point 269 (40/56) ======================= q-point: (-0.50 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 6.10e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.349 ( 0.000 6.089 6.089) 8.611 2.567 ( 0.000 5.346 5.346) 7.560 2.628 ( 0.000 0.771 0.771) 1.090 2.717 ( -0.000 0.179 0.179) 0.253 3.082 ( 0.000 -6.705 -6.705) 9.483 3.198 ( 0.000 -8.676 -8.676) 12.270 3.748 ( -0.000 -10.076 -10.076) 14.249 3.783 ( -0.000 -9.285 -9.285) 13.130 4.745 ( 0.000 17.076 17.076) 24.149 4.759 ( -0.000 14.410 14.410) 20.378 4.962 ( -0.000 13.566 13.566) 19.185 4.965 ( 0.000 12.663 12.663) 17.908 5.320 ( 0.000 14.067 14.067) 19.893 5.343 ( 0.000 13.338 13.338) 18.863 5.541 ( 0.000 12.691 12.691) 17.948 5.776 ( 0.000 17.571 17.571) 24.849 6.470 ( -0.000 -3.463 -3.463) 4.897 7.296 ( 0.000 -2.456 -2.456) 3.474 9.380 ( 0.000 29.277 29.277) 41.404 9.851 ( 0.000 11.881 11.881) 16.803 10.072 ( 0.000 12.149 12.149) 17.181 10.139 ( 0.000 16.884 16.884) 23.877 10.673 ( 0.000 10.466 10.466) 14.802 13.498 ( 0.000 8.015 8.015) 11.336 ======================= Grid point 278 (41/56) ======================= q-point: ( 0.30 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 6.10e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.117 ( 8.606 8.606 6.821) 13.952 2.195 ( 12.191 12.191 1.819) 17.337 2.828 ( -1.176 -1.176 -0.238) 1.680 2.845 ( 0.242 0.242 -3.726) 3.742 3.092 ( -4.780 -4.780 -4.496) 8.119 3.387 ( -6.646 -6.646 2.628) 9.759 3.476 ( -6.566 -6.566 -5.563) 10.824 3.729 ( -1.819 -1.819 -17.101) 17.293 4.510 ( 21.156 21.156 21.888) 37.071 4.945 ( 8.906 8.906 13.145) 18.205 4.999 ( 11.504 11.504 10.031) 19.113 5.004 ( 10.787 10.787 11.633) 19.184 5.218 ( 11.341 11.341 14.152) 21.390 5.304 ( 12.384 12.384 11.627) 21.022 5.522 ( 10.312 10.312 11.222) 18.402 6.138 ( 8.235 8.235 13.224) 17.621 6.257 ( 5.276 5.276 5.476) 9.255 7.288 ( -4.386 -4.386 0.032) 6.203 9.476 ( 22.682 22.682 24.639) 40.447 9.717 ( 24.877 24.877 12.118) 37.210 9.946 ( 3.119 3.119 23.228) 23.643 10.288 ( 12.361 12.361 2.530) 17.663 10.476 ( 19.345 19.345 14.306) 30.872 13.508 ( 6.540 6.540 5.372) 10.696 ======================= Grid point 279 (42/56) ======================= q-point: ( 0.40 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 6.10e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.308 ( 10.951 4.131 5.399) 12.890 2.438 ( 12.892 10.190 -0.795) 16.452 2.735 ( -7.060 0.529 0.343) 7.088 2.870 ( 0.495 -3.419 -3.952) 5.249 3.028 ( -2.296 -7.971 -3.924) 9.177 3.123 ( -14.244 2.008 -4.166) 14.976 3.498 ( 3.434 -13.361 -8.906) 16.420 3.668 ( -4.198 -6.175 -16.591) 18.194 4.856 ( 14.446 17.982 20.151) 30.628 5.073 ( 3.650 11.904 14.779) 19.325 5.142 ( 4.211 9.151 13.704) 17.008 5.180 ( 6.321 13.849 10.859) 18.700 5.449 ( 12.133 14.631 12.543) 22.773 5.519 ( 9.572 13.714 12.119) 20.654 5.689 ( 6.603 9.447 11.037) 15.958 6.145 ( -4.148 13.419 12.881) 19.058 6.374 ( 4.194 -2.535 3.314) 5.916 7.214 ( -2.866 -7.085 0.763) 7.681 9.812 ( 13.034 25.555 21.040) 35.575 9.982 ( 1.159 7.506 23.254) 24.463 10.177 ( 19.151 16.743 11.119) 27.763 10.448 ( 5.631 17.858 5.250) 19.447 10.775 ( 10.216 11.185 10.914) 18.671 13.632 ( 5.620 10.072 7.295) 13.647 ======================= Grid point 280 (43/56) ======================= q-point: (-0.50 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 6.10e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.475 ( 0.000 6.353 3.279) 7.149 2.568 ( 0.000 -3.017 4.371) 5.311 2.666 ( -0.000 6.136 0.972) 6.212 2.830 ( -0.000 6.080 -9.249) 11.068 2.949 ( 0.000 -5.186 -4.017) 6.560 3.022 ( 0.000 -9.412 -4.614) 10.482 3.566 ( 0.000 -9.074 -15.021) 17.549 3.593 ( -0.000 -10.718 -12.462) 16.437 5.039 ( 0.000 14.097 16.936) 22.036 5.062 ( -0.000 15.309 18.174) 23.763 5.183 ( 0.000 10.053 14.387) 17.552 5.239 ( -0.000 14.555 10.587) 17.998 5.577 ( 0.000 13.562 13.997) 19.490 5.643 ( 0.000 15.902 8.595) 18.076 5.750 ( 0.000 8.770 12.675) 15.413 6.077 ( 0.000 13.128 14.104) 19.268 6.409 ( -0.000 -3.069 1.041) 3.240 7.187 ( -0.000 -8.385 1.076) 8.454 9.960 ( -0.000 2.764 22.585) 22.754 9.973 ( 0.000 31.152 20.807) 37.462 10.363 ( 0.000 15.877 7.393) 17.514 10.514 ( 0.000 18.957 9.284) 21.109 10.864 ( 0.000 8.466 9.574) 12.780 13.690 ( 0.000 11.558 8.138) 14.136 ======================= Grid point 290 (44/56) ======================= q-point: ( 0.40 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 6.10e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.410 ( 6.787 6.787 3.572) 10.242 2.647 ( 10.397 10.397 -2.880) 14.982 2.711 ( -4.129 -4.129 0.929) 5.912 2.799 ( -1.990 -1.990 -2.877) 4.025 2.893 ( -5.325 -5.325 -2.177) 7.839 3.166 ( -3.258 -3.258 -8.373) 9.557 3.297 ( -2.647 -2.647 -13.750) 14.250 3.537 ( -7.479 -7.479 -17.158) 20.156 5.137 ( 10.956 10.956 18.841) 24.394 5.264 ( 4.048 4.048 15.312) 16.347 5.274 ( 7.863 7.863 16.758) 20.111 5.405 ( 8.715 8.715 11.034) 16.542 5.694 ( 10.404 10.404 9.842) 17.702 5.746 ( 9.127 9.127 13.108) 18.396 5.851 ( 7.556 7.556 7.787) 13.222 6.294 ( -0.913 -0.913 7.724) 7.832 6.336 ( 1.815 1.815 9.016) 9.374 7.075 ( -6.477 -6.477 1.861) 9.347 9.980 ( 1.903 1.903 23.434) 23.588 10.334 ( 17.772 17.772 17.632) 30.702 10.481 ( 14.051 14.051 8.139) 21.473 10.693 ( 8.275 8.275 5.508) 12.934 10.933 ( 4.510 4.510 10.342) 12.151 13.815 ( 8.024 8.024 7.999) 13.884 ======================= Grid point 291 (45/56) ======================= q-point: (-0.50 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 6.10e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.544 ( 0.000 0.422 2.559) 2.594 2.581 ( -0.000 5.209 1.741) 5.492 2.772 ( -0.000 -6.351 -0.604) 6.380 2.802 ( 0.000 3.395 -2.017) 3.950 2.865 ( 0.000 -2.871 -2.459) 3.780 3.040 ( -0.000 9.139 -14.089) 16.794 3.385 ( 0.000 -10.581 -14.238) 17.739 3.397 ( -0.000 -8.778 -17.026) 19.156 5.260 ( -0.000 8.370 16.811) 18.779 5.282 ( 0.000 6.763 16.910) 18.212 5.357 ( -0.000 8.364 17.647) 19.529 5.487 ( -0.000 10.724 11.349) 15.615 5.797 ( 0.000 8.246 11.478) 14.133 5.859 ( -0.000 2.641 11.240) 11.546 5.923 ( 0.000 12.957 5.092) 13.922 6.263 ( -0.000 6.449 11.980) 13.605 6.354 ( 0.000 -2.521 5.907) 6.423 7.007 ( -0.000 -9.353 2.101) 9.586 9.996 ( 0.000 1.196 23.978) 24.008 10.507 ( -0.000 23.730 15.214) 28.188 10.629 ( 0.000 11.014 4.508) 11.901 10.786 ( 0.000 9.166 9.242) 13.017 10.956 ( -0.000 0.330 9.914) 9.920 13.898 ( 0.000 8.947 8.294) 12.200 ======================= Grid point 307 (46/56) ======================= q-point: (-0.50 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 6.10e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.560 ( 0.000 0.000 1.792) 1.792 2.688 ( -0.000 -0.000 0.020) 0.020 2.697 ( 0.000 0.000 0.417) 0.417 2.697 ( 0.000 0.000 0.417) 0.417 2.949 ( -0.000 -0.000 -2.791) 2.791 3.192 ( 0.000 0.000 -17.093) 17.093 3.251 ( -0.000 -0.000 -16.054) 16.054 3.251 ( -0.000 -0.000 -16.054) 16.054 5.341 ( 0.000 0.000 16.189) 16.189 5.341 ( 0.000 0.000 16.189) 16.189 5.448 ( 0.000 0.000 19.213) 19.213 5.603 ( 0.000 0.000 13.280) 13.280 5.874 ( -0.000 -0.000 9.569) 9.569 5.874 ( 0.000 0.000 9.569) 9.569 6.070 ( 0.000 0.000 1.527) 1.527 6.325 ( 0.000 0.000 11.291) 11.291 6.325 ( 0.000 0.000 11.291) 11.291 6.899 ( -0.000 -0.000 1.579) 1.579 10.008 ( 0.000 0.000 24.235) 24.235 10.742 ( 0.000 0.000 1.559) 1.559 10.830 ( 0.000 0.000 12.183) 12.183 10.869 ( -0.000 -0.000 11.313) 11.313 10.869 ( 0.000 0.000 11.313) 11.313 13.989 ( 0.000 0.000 8.363) 8.363 ======================= Grid point 399 (47/56) ======================= q-point: ( 0.30 0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 6.10e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.264 ( 7.240 7.240 7.240) 12.540 2.264 ( 7.240 7.240 7.240) 12.540 2.810 ( -1.230 -1.230 -1.230) 2.130 2.810 ( -1.230 -1.230 -1.230) 2.130 3.002 ( -4.484 -4.484 -4.484) 7.766 3.381 ( -8.391 -8.391 -8.391) 14.534 3.381 ( -8.391 -8.391 -8.391) 14.534 3.409 ( -6.551 -6.551 -6.551) 11.346 4.920 ( 19.948 19.948 19.948) 34.551 5.173 ( 11.304 11.304 11.304) 19.579 5.229 ( 11.546 11.546 11.546) 19.999 5.229 ( 11.546 11.546 11.546) 19.999 5.505 ( 12.353 12.353 12.353) 21.396 5.505 ( 12.353 12.353 12.353) 21.396 5.710 ( 8.723 8.723 8.723) 15.109 6.351 ( 5.768 5.768 5.768) 9.990 6.351 ( 5.768 5.768 5.768) 9.990 7.244 ( -3.980 -3.980 -3.980) 6.893 9.981 ( 20.406 20.406 20.406) 35.344 9.981 ( 20.406 20.406 20.406) 35.344 10.339 ( 9.864 9.864 9.864) 17.085 10.339 ( 9.864 9.864 9.864) 17.085 10.768 ( 15.103 15.103 15.103) 26.160 13.646 ( 8.798 8.798 8.798) 15.238 ======================= Grid point 400 (48/56) ======================= q-point: ( 0.40 0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 6.10e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.429 ( 8.581 4.800 4.800) 10.942 2.433 ( 11.494 3.403 3.403) 12.461 2.741 ( -5.292 0.197 0.197) 5.299 2.808 ( -0.474 -2.911 -2.911) 4.144 2.938 ( -2.080 -5.383 -5.383) 7.891 3.052 ( -16.563 -2.556 -2.556) 16.953 3.319 ( -2.240 -12.295 -12.295) 17.531 3.371 ( -1.628 -11.952 -11.952) 16.980 5.228 ( 11.903 17.604 17.604) 27.594 5.354 ( 6.608 14.479 14.479) 21.516 5.399 ( 6.383 12.157 12.157) 18.340 5.403 ( 5.328 12.006 12.006) 17.796 5.698 ( 10.969 12.663 12.663) 21.000 5.743 ( 8.483 11.403 11.403) 18.221 5.865 ( 7.787 7.375 7.375) 13.016 6.364 ( -2.369 9.014 9.014) 12.966 6.431 ( 0.868 2.205 2.205) 3.237 7.170 ( -3.046 -5.053 -5.053) 7.769 10.222 ( 9.497 18.218 18.218) 27.459 10.382 ( 13.556 11.445 11.445) 21.113 10.386 ( 2.181 17.673 17.673) 25.088 10.614 ( 12.808 12.302 12.302) 21.604 10.990 ( 7.156 10.658 10.658) 16.686 13.810 ( 7.256 10.861 10.861) 16.987 ======================= Grid point 401 (49/56) ======================= q-point: (-0.50 0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 6.10e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.554 ( -0.000 4.445 4.445) 6.286 2.647 ( 0.000 0.291 0.291) 0.411 2.676 ( 0.000 1.152 1.152) 1.629 2.691 ( -0.000 -1.137 -1.137) 1.609 2.875 ( -0.000 -4.164 -4.164) 5.889 2.920 ( 0.000 -5.906 -5.906) 8.352 3.297 ( -0.000 -12.741 -12.741) 18.019 3.354 ( -0.000 -12.484 -12.484) 17.656 5.364 ( 0.000 15.986 15.986) 22.608 5.396 ( 0.000 15.342 15.342) 21.696 5.448 ( 0.000 13.526 13.526) 19.129 5.461 ( -0.000 12.261 12.261) 17.340 5.818 ( -0.000 10.417 10.417) 14.732 5.839 ( 0.000 11.767 11.767) 16.642 5.958 ( 0.000 8.583 8.583) 12.138 6.315 ( 0.000 10.110 10.110) 14.298 6.427 ( -0.000 0.849 0.849) 1.201 7.141 ( -0.000 -5.749 -5.749) 8.130 10.312 ( -0.000 11.500 11.500) 16.263 10.413 ( 0.000 23.937 23.937) 33.852 10.498 ( 0.000 9.258 9.258) 13.092 10.766 ( 0.000 14.988 14.988) 21.196 11.046 ( -0.000 8.620 8.620) 12.191 13.885 ( 0.000 11.678 11.678) 16.516 ======================= Grid point 411 (50/56) ======================= q-point: ( 0.40 0.40 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 6.10e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.488 ( 5.082 5.082 4.525) 8.493 2.584 ( 8.743 8.743 -2.703) 12.657 2.727 ( -3.396 -3.396 0.599) 4.840 2.753 ( -1.528 -1.528 -1.734) 2.771 2.842 ( -3.997 -3.997 -3.138) 6.465 3.025 ( -7.576 -7.576 -6.493) 12.528 3.057 ( -5.331 -5.331 -10.785) 13.158 3.216 ( -6.464 -6.464 -16.070) 18.488 5.485 ( 9.381 9.381 16.845) 21.442 5.558 ( 5.351 5.351 14.688) 16.523 5.589 ( 9.085 9.085 14.845) 19.634 5.637 ( 9.852 9.852 13.708) 19.545 5.892 ( 8.484 8.484 10.387) 15.870 5.961 ( 8.862 8.862 8.832) 15.331 5.971 ( 5.094 5.094 5.121) 8.839 6.433 ( -0.252 -0.252 6.492) 6.502 6.482 ( 1.722 1.722 5.347) 5.876 7.054 ( -5.932 -5.932 -4.049) 9.315 10.391 ( 3.171 3.171 18.457) 18.994 10.602 ( 9.310 9.310 4.238) 13.831 10.707 ( 13.237 13.237 20.199) 27.539 10.856 ( 12.179 12.179 10.964) 20.417 11.139 ( 4.094 4.094 10.273) 11.791 14.007 ( 8.544 8.544 11.479) 16.666 ======================= Grid point 412 (51/56) ======================= q-point: (-0.50 0.40 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 6.10e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.598 ( 0.000 -1.268 2.913) 3.177 2.623 ( -0.000 3.124 2.714) 4.138 2.743 ( 0.000 -0.729 -3.580) 3.653 2.745 ( -0.000 5.593 -3.601) 6.652 2.807 ( 0.000 -5.251 -3.057) 6.076 2.822 ( -0.000 1.932 -7.139) 7.396 3.090 ( 0.000 -9.057 -14.695) 17.262 3.126 ( -0.000 -11.181 -12.661) 16.891 5.588 ( -0.000 7.273 16.952) 18.446 5.596 ( 0.000 6.413 15.491) 16.766 5.699 ( -0.000 11.067 17.582) 20.775 5.708 ( 0.000 12.567 11.023) 16.716 6.005 ( 0.000 6.719 8.112) 10.533 6.012 ( 0.000 7.305 5.851) 9.360 6.057 ( 0.000 1.540 8.750) 8.884 6.453 ( -0.000 2.490 4.061) 4.763 6.455 ( 0.000 4.758 7.548) 8.923 6.991 ( -0.000 -9.021 -3.999) 9.868 10.418 ( 0.000 2.304 18.787) 18.928 10.691 ( 0.000 8.301 2.528) 8.677 10.830 ( 0.000 18.715 17.690) 25.753 11.011 ( 0.000 9.559 12.881) 16.040 11.155 ( -0.000 1.928 10.083) 10.266 14.094 ( 0.000 9.010 11.700) 14.767 ======================= Grid point 428 (52/56) ======================= q-point: (-0.50 -0.50 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 6.10e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.595 ( 0.000 0.000 1.719) 1.719 2.688 ( -0.000 -0.000 0.016) 0.016 2.705 ( 0.000 0.000 0.433) 0.433 2.705 ( 0.000 0.000 0.433) 0.433 2.865 ( 0.000 0.000 -5.404) 5.404 2.897 ( 0.000 0.000 -13.306) 13.306 2.968 ( -0.000 -0.000 -13.069) 13.069 2.968 ( -0.000 -0.000 -13.069) 13.069 5.656 ( 0.000 0.000 16.303) 16.303 5.656 ( 0.000 0.000 16.303) 16.303 5.815 ( -0.000 -0.000 18.996) 18.996 5.856 ( 0.000 0.000 12.378) 12.378 6.048 ( -0.000 -0.000 8.081) 8.081 6.048 ( 0.000 0.000 8.081) 8.081 6.100 ( 0.000 0.000 1.540) 1.540 6.500 ( 0.000 0.000 6.553) 6.553 6.500 ( 0.000 0.000 6.553) 6.553 6.876 ( -0.000 -0.000 -4.295) 4.295 10.438 ( 0.000 0.000 19.447) 19.447 10.773 ( 0.000 0.000 1.555) 1.555 11.084 ( 0.000 0.000 13.574) 13.574 11.105 ( -0.000 -0.000 12.598) 12.598 11.105 ( -0.000 -0.000 12.598) 12.598 14.186 ( 0.000 0.000 11.690) 11.690 ======================= Grid point 532 (53/56) ======================= q-point: ( 0.40 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 6.10e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.577 ( 3.541 3.541 3.541) 6.134 2.577 ( 3.541 3.541 3.541) 6.134 2.726 ( -1.241 -1.241 -1.241) 2.149 2.726 ( -1.241 -1.241 -1.241) 2.149 2.779 ( -3.014 -3.014 -3.014) 5.221 2.903 ( -7.076 -7.076 -7.076) 12.256 2.903 ( -7.076 -7.076 -7.076) 12.256 2.962 ( -7.335 -7.335 -7.335) 12.704 5.753 ( 10.700 10.700 10.700) 18.533 5.788 ( 8.008 8.008 8.008) 13.870 5.788 ( 8.008 8.008 8.008) 13.870 5.917 ( 11.926 11.926 11.926) 20.656 6.047 ( 3.335 3.335 3.335) 5.777 6.076 ( 6.020 6.020 6.020) 10.426 6.076 ( 6.020 6.020 6.020) 10.426 6.527 ( 1.415 1.415 1.415) 2.451 6.527 ( 1.415 1.415 1.415) 2.451 6.942 ( -6.579 -6.579 -6.579) 11.395 10.656 ( 5.447 5.447 5.447) 9.434 10.656 ( 5.447 5.447 5.447) 9.434 11.053 ( 11.634 11.634 11.634) 20.150 11.053 ( 11.634 11.634 11.634) 20.150 11.286 ( 4.373 4.373 4.373) 7.574 14.212 ( 8.861 8.861 8.861) 15.347 ======================= Grid point 533 (54/56) ======================= q-point: (-0.50 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 6.10e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.650 ( 0.000 -0.880 -0.880) 1.245 2.652 ( -0.000 -0.031 -0.031) 0.044 2.680 ( 0.000 2.095 2.095) 2.963 2.695 ( -0.000 0.107 0.107) 0.151 2.751 ( 0.000 -2.849 -2.849) 4.029 2.762 ( -0.000 -1.840 -1.840) 2.602 2.857 ( -0.000 -9.193 -9.193) 13.001 2.913 ( -0.000 -9.415 -9.415) 13.315 5.844 ( 0.000 9.774 9.774) 13.823 5.870 ( -0.000 8.963 8.963) 12.675 5.891 ( -0.000 10.817 10.817) 15.298 5.998 ( 0.000 12.857 12.857) 18.182 6.079 ( 0.000 3.427 3.427) 4.847 6.151 ( 0.000 4.481 4.481) 6.337 6.166 ( -0.000 2.164 2.164) 3.061 6.513 ( -0.000 2.992 2.992) 4.231 6.549 ( 0.000 2.685 2.685) 3.797 6.865 ( -0.000 -8.477 -8.477) 11.989 10.672 ( 0.000 6.877 6.877) 9.726 10.742 ( 0.000 3.693 3.693) 5.222 11.136 ( 0.000 13.362 13.362) 18.897 11.226 ( 0.000 8.650 8.650) 12.233 11.304 ( -0.000 4.710 4.710) 6.661 14.303 ( 0.000 8.954 8.954) 12.663 ======================= Grid point 549 (55/56) ======================= q-point: (-0.50 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 6.10e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.622 ( 0.000 0.000 1.028) 1.028 2.688 ( -0.000 -0.000 0.008) 0.008 2.700 ( 0.000 0.000 -7.109) 7.109 2.710 ( -0.000 -0.000 -0.266) 0.266 2.710 ( 0.000 0.000 -0.266) 0.266 2.769 ( 0.000 0.000 -4.053) 4.053 2.774 ( -0.000 -0.000 -6.685) 6.685 2.774 ( -0.000 -0.000 -6.685) 6.685 5.940 ( -0.000 -0.000 12.898) 12.898 5.940 ( 0.000 0.000 12.898) 12.898 6.046 ( -0.000 -0.000 7.149) 7.149 6.124 ( 0.000 0.000 0.958) 0.958 6.156 ( -0.000 -0.000 2.550) 2.550 6.156 ( -0.000 -0.000 2.550) 2.550 6.158 ( 0.000 0.000 16.637) 16.637 6.573 ( 0.000 0.000 1.489) 1.489 6.573 ( 0.000 0.000 1.489) 1.489 6.740 ( -0.000 -0.000 -9.540) 9.540 10.717 ( 0.000 0.000 9.609) 9.609 10.797 ( 0.000 0.000 0.959) 0.959 11.307 ( 0.000 0.000 8.860) 8.860 11.312 ( -0.000 -0.000 8.302) 8.302 11.312 ( -0.000 -0.000 8.302) 8.302 14.394 ( 0.000 0.000 8.910) 8.910 ======================= Grid point 735 (56/56) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 6.10e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.632 ( 0.000 0.000 0.000) 0.000 2.632 ( 0.000 0.000 0.000) 0.000 2.689 ( 0.000 0.000 0.000) 0.000 2.689 ( 0.000 0.000 0.000) 0.000 2.689 ( 0.000 0.000 0.000) 0.000 2.728 ( 0.000 0.000 0.000) 0.000 2.728 ( 0.000 0.000 0.000) 0.000 2.728 ( 0.000 0.000 0.000) 0.000 6.116 ( 0.000 0.000 0.000) 0.000 6.116 ( 0.000 0.000 0.000) 0.000 6.116 ( 0.000 0.000 0.000) 0.000 6.134 ( 0.000 0.000 0.000) 0.000 6.134 ( 0.000 0.000 0.000) 0.000 6.134 ( 0.000 0.000 0.000) 0.000 6.384 ( -0.000 -0.000 -0.000) 0.000 6.582 ( 0.000 0.000 0.000) 0.000 6.582 ( 0.000 0.000 0.000) 0.000 6.582 ( 0.000 0.000 0.000) 0.000 10.807 ( 0.000 0.000 0.000) 0.000 10.807 ( 0.000 0.000 0.000) 0.000 11.395 ( 0.000 0.000 0.000) 0.000 11.395 ( 0.000 0.000 0.000) 0.000 11.395 ( 0.000 0.000 0.000) 0.000 14.485 ( 0.000 0.000 0.000) 0.000 =================== 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 3/24000 10.0 3448.749 3448.749 3448.749 0.000 0.000 0.000 3/24000 20.0 229.288 229.288 229.288 -0.000 -0.000 0.000 3/24000 30.0 61.485 61.485 61.485 -0.000 -0.000 0.000 3/24000 40.0 29.192 29.192 29.192 -0.000 -0.000 0.000 3/24000 50.0 18.379 18.379 18.379 0.000 -0.000 0.000 3/24000 60.0 13.425 13.425 13.425 0.000 -0.000 0.000 3/24000 70.0 10.658 10.658 10.658 0.000 -0.000 0.000 3/24000 80.0 8.901 8.901 8.901 0.000 -0.000 0.000 3/24000 90.0 7.685 7.685 7.685 0.000 -0.000 0.000 3/24000 100.0 6.791 6.791 6.791 0.000 -0.000 0.000 3/24000 110.0 6.102 6.102 6.102 0.000 -0.000 0.000 3/24000 120.0 5.554 5.554 5.554 0.000 -0.000 0.000 3/24000 130.0 5.106 5.106 5.106 0.000 -0.000 0.000 3/24000 140.0 4.731 4.731 4.731 0.000 -0.000 0.000 3/24000 150.0 4.411 4.411 4.411 -0.000 -0.000 0.000 3/24000 160.0 4.135 4.135 4.135 -0.000 -0.000 0.000 3/24000 170.0 3.893 3.893 3.893 -0.000 -0.000 0.000 3/24000 180.0 3.680 3.680 3.680 -0.000 -0.000 0.000 3/24000 190.0 3.489 3.489 3.489 -0.000 -0.000 0.000 3/24000 200.0 3.318 3.318 3.318 -0.000 -0.000 0.000 3/24000 210.0 3.164 3.164 3.164 -0.000 -0.000 0.000 3/24000 220.0 3.024 3.024 3.024 -0.000 -0.000 0.000 3/24000 230.0 2.895 2.895 2.895 -0.000 -0.000 0.000 3/24000 240.0 2.778 2.778 2.778 -0.000 -0.000 0.000 3/24000 250.0 2.669 2.669 2.669 -0.000 -0.000 0.000 3/24000 260.0 2.569 2.569 2.569 -0.000 -0.000 0.000 3/24000 270.0 2.476 2.476 2.476 -0.000 -0.000 0.000 3/24000 280.0 2.390 2.390 2.390 -0.000 -0.000 0.000 3/24000 290.0 2.310 2.310 2.310 -0.000 -0.000 0.000 3/24000 300.0 2.234 2.234 2.234 -0.000 -0.000 0.000 3/24000 310.0 2.164 2.164 2.164 -0.000 -0.000 0.000 3/24000 320.0 2.098 2.098 2.098 -0.000 -0.000 0.000 3/24000 330.0 2.036 2.036 2.036 -0.000 -0.000 0.000 3/24000 340.0 1.977 1.977 1.977 -0.000 -0.000 0.000 3/24000 350.0 1.922 1.922 1.922 -0.000 -0.000 0.000 3/24000 360.0 1.869 1.869 1.869 -0.000 -0.000 0.000 3/24000 370.0 1.820 1.820 1.820 -0.000 -0.000 0.000 3/24000 380.0 1.773 1.773 1.773 -0.000 -0.000 0.000 3/24000 390.0 1.728 1.728 1.728 -0.000 -0.000 0.000 3/24000 400.0 1.685 1.685 1.685 -0.000 -0.000 0.000 3/24000 410.0 1.645 1.645 1.645 -0.000 -0.000 0.000 3/24000 420.0 1.606 1.606 1.606 -0.000 -0.000 0.000 3/24000 430.0 1.570 1.570 1.570 -0.000 -0.000 0.000 3/24000 440.0 1.534 1.534 1.534 -0.000 -0.000 0.000 3/24000 450.0 1.501 1.501 1.501 -0.000 -0.000 0.000 3/24000 460.0 1.469 1.469 1.469 -0.000 -0.000 0.000 3/24000 470.0 1.438 1.438 1.438 -0.000 -0.000 0.000 3/24000 480.0 1.408 1.408 1.408 -0.000 -0.000 0.000 3/24000 490.0 1.380 1.380 1.380 -0.000 -0.000 0.000 3/24000 500.0 1.353 1.353 1.353 -0.000 -0.000 0.000 3/24000 510.0 1.326 1.326 1.326 -0.000 -0.000 0.000 3/24000 520.0 1.301 1.301 1.301 -0.000 -0.000 0.000 3/24000 530.0 1.277 1.277 1.277 -0.000 -0.000 0.000 3/24000 540.0 1.253 1.253 1.253 -0.000 -0.000 0.000 3/24000 550.0 1.231 1.231 1.231 -0.000 -0.000 0.000 3/24000 560.0 1.209 1.209 1.209 -0.000 -0.000 0.000 3/24000 570.0 1.188 1.188 1.188 -0.000 -0.000 0.000 3/24000 580.0 1.168 1.168 1.168 -0.000 -0.000 0.000 3/24000 590.0 1.148 1.148 1.148 -0.000 -0.000 0.000 3/24000 600.0 1.129 1.129 1.129 -0.000 -0.000 0.000 3/24000 610.0 1.111 1.111 1.111 -0.000 -0.000 0.000 3/24000 620.0 1.093 1.093 1.093 -0.000 -0.000 0.000 3/24000 630.0 1.076 1.076 1.076 -0.000 -0.000 0.000 3/24000 640.0 1.059 1.059 1.059 -0.000 -0.000 0.000 3/24000 650.0 1.043 1.043 1.043 -0.000 -0.000 0.000 3/24000 660.0 1.027 1.027 1.027 -0.000 -0.000 0.000 3/24000 670.0 1.012 1.012 1.012 -0.000 -0.000 0.000 3/24000 680.0 0.997 0.997 0.997 -0.000 -0.000 0.000 3/24000 690.0 0.983 0.983 0.983 -0.000 -0.000 0.000 3/24000 700.0 0.969 0.969 0.969 -0.000 -0.000 0.000 3/24000 710.0 0.956 0.956 0.956 -0.000 -0.000 0.000 3/24000 720.0 0.942 0.942 0.942 -0.000 -0.000 0.000 3/24000 730.0 0.930 0.930 0.930 -0.000 -0.000 0.000 3/24000 740.0 0.917 0.917 0.917 -0.000 -0.000 0.000 3/24000 750.0 0.905 0.905 0.905 -0.000 -0.000 0.000 3/24000 760.0 0.893 0.893 0.893 -0.000 -0.000 0.000 3/24000 770.0 0.882 0.882 0.882 -0.000 -0.000 0.000 3/24000 780.0 0.870 0.870 0.870 -0.000 -0.000 0.000 3/24000 790.0 0.859 0.859 0.859 -0.000 -0.000 0.000 3/24000 800.0 0.849 0.849 0.849 -0.000 -0.000 0.000 3/24000 810.0 0.838 0.838 0.838 -0.000 -0.000 0.000 3/24000 820.0 0.828 0.828 0.828 -0.000 -0.000 0.000 3/24000 830.0 0.818 0.818 0.818 -0.000 -0.000 0.000 3/24000 840.0 0.808 0.808 0.808 -0.000 -0.000 0.000 3/24000 850.0 0.799 0.799 0.799 -0.000 -0.000 0.000 3/24000 860.0 0.790 0.790 0.790 -0.000 -0.000 0.000 3/24000 870.0 0.781 0.781 0.781 -0.000 -0.000 0.000 3/24000 880.0 0.772 0.772 0.772 -0.000 -0.000 0.000 3/24000 890.0 0.763 0.763 0.763 -0.000 -0.000 0.000 3/24000 900.0 0.755 0.755 0.755 -0.000 -0.000 0.000 3/24000 910.0 0.747 0.747 0.747 -0.000 -0.000 0.000 3/24000 920.0 0.738 0.738 0.738 -0.000 -0.000 0.000 3/24000 930.0 0.731 0.731 0.731 -0.000 -0.000 0.000 3/24000 940.0 0.723 0.723 0.723 -0.000 -0.000 0.000 3/24000 950.0 0.715 0.715 0.715 -0.000 -0.000 0.000 3/24000 960.0 0.708 0.708 0.708 -0.000 -0.000 0.000 3/24000 970.0 0.701 0.701 0.701 -0.000 -0.000 0.000 3/24000 980.0 0.693 0.693 0.693 -0.000 -0.000 0.000 3/24000 990.0 0.686 0.686 0.686 -0.000 -0.000 0.000 3/24000 1000.0 0.680 0.680 0.680 -0.000 -0.000 0.000 3/24000 Thermal conductivity related properties were written into "kappa-m101010.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:49:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|