----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 04:44:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [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 4.875588750000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.875588750000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.875588750000000 Atomic positions (fractional): *1 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 *2 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 3 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 4 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 *5 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 6 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 7 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 *8 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.875588750000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.875588750000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.875588750000000 Atomic positions (fractional): *1 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 1 *2 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 > 2 3 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 > 3 4 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 > 4 *5 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 5 6 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 6 7 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 7 *8 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.751177500000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.751177500000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.751177500000001 Atomic positions (fractional): *1 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 1 2 Sr 0.50000000000000 0.00000000000000 0.00000000000000 87.620 > 1 3 Sr 0.00000000000000 0.50000000000000 0.00000000000000 87.620 > 1 4 Sr 0.50000000000000 0.50000000000000 0.00000000000000 87.620 > 1 5 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 1 6 Sr 0.50000000000000 0.00000000000000 0.50000000000000 87.620 > 1 7 Sr 0.00000000000000 0.50000000000000 0.50000000000000 87.620 > 1 8 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 > 1 *9 Ca 0.00000000000000 0.25000000000000 0.25000000000000 40.078 > 2 10 Ca 0.50000000000000 0.25000000000000 0.25000000000000 40.078 > 2 11 Ca 0.00000000000000 0.75000000000000 0.25000000000000 40.078 > 2 12 Ca 0.50000000000000 0.75000000000000 0.25000000000000 40.078 > 2 13 Ca 0.00000000000000 0.25000000000000 0.75000000000000 40.078 > 2 14 Ca 0.50000000000000 0.25000000000000 0.75000000000000 40.078 > 2 15 Ca 0.00000000000000 0.75000000000000 0.75000000000000 40.078 > 2 16 Ca 0.50000000000000 0.75000000000000 0.75000000000000 40.078 > 2 17 Ca 0.25000000000000 0.00000000000000 0.25000000000000 40.078 > 3 18 Ca 0.75000000000000 0.00000000000000 0.25000000000000 40.078 > 3 19 Ca 0.25000000000000 0.50000000000000 0.25000000000000 40.078 > 3 20 Ca 0.75000000000000 0.50000000000000 0.25000000000000 40.078 > 3 21 Ca 0.25000000000000 0.00000000000000 0.75000000000000 40.078 > 3 22 Ca 0.75000000000000 0.00000000000000 0.75000000000000 40.078 > 3 23 Ca 0.25000000000000 0.50000000000000 0.75000000000000 40.078 > 3 24 Ca 0.75000000000000 0.50000000000000 0.75000000000000 40.078 > 3 25 Ca 0.25000000000000 0.25000000000000 0.00000000000000 40.078 > 4 26 Ca 0.75000000000000 0.25000000000000 0.00000000000000 40.078 > 4 27 Ca 0.25000000000000 0.75000000000000 0.00000000000000 40.078 > 4 28 Ca 0.75000000000000 0.75000000000000 0.00000000000000 40.078 > 4 29 Ca 0.25000000000000 0.25000000000000 0.50000000000000 40.078 > 4 30 Ca 0.75000000000000 0.25000000000000 0.50000000000000 40.078 > 4 31 Ca 0.25000000000000 0.75000000000000 0.50000000000000 40.078 > 4 32 Ca 0.75000000000000 0.75000000000000 0.50000000000000 40.078 > 4 *33 O 0.25000000000000 0.00000000000000 0.00000000000000 15.999 > 5 34 O 0.75000000000000 0.00000000000000 0.00000000000000 15.999 > 5 35 O 0.25000000000000 0.50000000000000 0.00000000000000 15.999 > 5 36 O 0.75000000000000 0.50000000000000 0.00000000000000 15.999 > 5 37 O 0.25000000000000 0.00000000000000 0.50000000000000 15.999 > 5 38 O 0.75000000000000 0.00000000000000 0.50000000000000 15.999 > 5 39 O 0.25000000000000 0.50000000000000 0.50000000000000 15.999 > 5 40 O 0.75000000000000 0.50000000000000 0.50000000000000 15.999 > 5 41 O 0.00000000000000 0.25000000000000 0.00000000000000 15.999 > 6 42 O 0.50000000000000 0.25000000000000 0.00000000000000 15.999 > 6 43 O 0.00000000000000 0.75000000000000 0.00000000000000 15.999 > 6 44 O 0.50000000000000 0.75000000000000 0.00000000000000 15.999 > 6 45 O 0.00000000000000 0.25000000000000 0.50000000000000 15.999 > 6 46 O 0.50000000000000 0.25000000000000 0.50000000000000 15.999 > 6 47 O 0.00000000000000 0.75000000000000 0.50000000000000 15.999 > 6 48 O 0.50000000000000 0.75000000000000 0.50000000000000 15.999 > 6 49 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 7 50 O 0.50000000000000 0.00000000000000 0.25000000000000 15.999 > 7 51 O 0.00000000000000 0.50000000000000 0.25000000000000 15.999 > 7 52 O 0.50000000000000 0.50000000000000 0.25000000000000 15.999 > 7 53 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 7 54 O 0.50000000000000 0.00000000000000 0.75000000000000 15.999 > 7 55 O 0.00000000000000 0.50000000000000 0.75000000000000 15.999 > 7 56 O 0.50000000000000 0.50000000000000 0.75000000000000 15.999 > 7 *57 O 0.25000000000000 0.25000000000000 0.25000000000000 15.999 > 8 58 O 0.75000000000000 0.25000000000000 0.25000000000000 15.999 > 8 59 O 0.25000000000000 0.75000000000000 0.25000000000000 15.999 > 8 60 O 0.75000000000000 0.75000000000000 0.25000000000000 15.999 > 8 61 O 0.25000000000000 0.25000000000000 0.75000000000000 15.999 > 8 62 O 0.75000000000000 0.25000000000000 0.75000000000000 15.999 > 8 63 O 0.25000000000000 0.75000000000000 0.75000000000000 15.999 > 8 64 O 0.75000000000000 0.75000000000000 0.75000000000000 15.999 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.8954574 0.0000000 0.0000000 0.0000000 3.8954574 0.0000000 0.0000000 0.0000000 3.8954574 -------------------------- Born effective charges -------------------------- 1 Sr 2.5371838 0.0000000 0.0000000 0.0000000 2.5371838 0.0000000 0.0000000 0.0000000 2.5371838 2 Ca 2.3187577 0.0000000 0.0000000 0.0000000 2.3735124 0.0000000 0.0000000 0.0000000 2.3735124 3 Ca 2.3735124 0.0000000 0.0000000 0.0000000 2.3187577 0.0000000 0.0000000 0.0000000 2.3735124 4 Ca 2.3735124 0.0000000 0.0000000 0.0000000 2.3735124 0.0000000 0.0000000 0.0000000 2.3187577 5 O -2.4385959 0.0000000 0.0000000 0.0000000 -2.3894483 0.0000000 0.0000000 0.0000000 -2.3894483 6 O -2.3894483 0.0000000 0.0000000 0.0000000 -2.4385959 0.0000000 0.0000000 0.0000000 -2.3894483 7 O -2.3894483 0.0000000 0.0000000 0.0000000 -2.3894483 0.0000000 0.0000000 0.0000000 -2.4385959 8 O -2.3854738 0.0000000 0.0000000 0.0000000 -2.3854738 0.0000000 0.0000000 0.0000000 -2.3854738 ---------------------------------------------------------------------------- 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: 0.033 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 04:44:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:44:22]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pm-3m (221) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.875588750000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.875588750000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.875588750000000 Atomic positions (fractional): 1 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 2 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 3 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 4 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 5 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 6 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 7 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 8 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.751177500000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.751177500000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.751177500000001 Atomic positions (fractional): 1 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 1 2 Sr 0.50000000000000 0.00000000000000 0.00000000000000 87.620 > 1 3 Sr 0.00000000000000 0.50000000000000 0.00000000000000 87.620 > 1 4 Sr 0.50000000000000 0.50000000000000 0.00000000000000 87.620 > 1 5 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 1 6 Sr 0.50000000000000 0.00000000000000 0.50000000000000 87.620 > 1 7 Sr 0.00000000000000 0.50000000000000 0.50000000000000 87.620 > 1 8 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 > 1 9 Ca 0.00000000000000 0.25000000000000 0.25000000000000 40.078 > 9 10 Ca 0.50000000000000 0.25000000000000 0.25000000000000 40.078 > 9 11 Ca 0.00000000000000 0.75000000000000 0.25000000000000 40.078 > 9 12 Ca 0.50000000000000 0.75000000000000 0.25000000000000 40.078 > 9 13 Ca 0.00000000000000 0.25000000000000 0.75000000000000 40.078 > 9 14 Ca 0.50000000000000 0.25000000000000 0.75000000000000 40.078 > 9 15 Ca 0.00000000000000 0.75000000000000 0.75000000000000 40.078 > 9 16 Ca 0.50000000000000 0.75000000000000 0.75000000000000 40.078 > 9 17 Ca 0.25000000000000 0.00000000000000 0.25000000000000 40.078 > 17 18 Ca 0.75000000000000 0.00000000000000 0.25000000000000 40.078 > 17 19 Ca 0.25000000000000 0.50000000000000 0.25000000000000 40.078 > 17 20 Ca 0.75000000000000 0.50000000000000 0.25000000000000 40.078 > 17 21 Ca 0.25000000000000 0.00000000000000 0.75000000000000 40.078 > 17 22 Ca 0.75000000000000 0.00000000000000 0.75000000000000 40.078 > 17 23 Ca 0.25000000000000 0.50000000000000 0.75000000000000 40.078 > 17 24 Ca 0.75000000000000 0.50000000000000 0.75000000000000 40.078 > 17 25 Ca 0.25000000000000 0.25000000000000 0.00000000000000 40.078 > 25 26 Ca 0.75000000000000 0.25000000000000 0.00000000000000 40.078 > 25 27 Ca 0.25000000000000 0.75000000000000 0.00000000000000 40.078 > 25 28 Ca 0.75000000000000 0.75000000000000 0.00000000000000 40.078 > 25 29 Ca 0.25000000000000 0.25000000000000 0.50000000000000 40.078 > 25 30 Ca 0.75000000000000 0.25000000000000 0.50000000000000 40.078 > 25 31 Ca 0.25000000000000 0.75000000000000 0.50000000000000 40.078 > 25 32 Ca 0.75000000000000 0.75000000000000 0.50000000000000 40.078 > 25 33 O 0.25000000000000 0.00000000000000 0.00000000000000 15.999 > 33 34 O 0.75000000000000 0.00000000000000 0.00000000000000 15.999 > 33 35 O 0.25000000000000 0.50000000000000 0.00000000000000 15.999 > 33 36 O 0.75000000000000 0.50000000000000 0.00000000000000 15.999 > 33 37 O 0.25000000000000 0.00000000000000 0.50000000000000 15.999 > 33 38 O 0.75000000000000 0.00000000000000 0.50000000000000 15.999 > 33 39 O 0.25000000000000 0.50000000000000 0.50000000000000 15.999 > 33 40 O 0.75000000000000 0.50000000000000 0.50000000000000 15.999 > 33 41 O 0.00000000000000 0.25000000000000 0.00000000000000 15.999 > 41 42 O 0.50000000000000 0.25000000000000 0.00000000000000 15.999 > 41 43 O 0.00000000000000 0.75000000000000 0.00000000000000 15.999 > 41 44 O 0.50000000000000 0.75000000000000 0.00000000000000 15.999 > 41 45 O 0.00000000000000 0.25000000000000 0.50000000000000 15.999 > 41 46 O 0.50000000000000 0.25000000000000 0.50000000000000 15.999 > 41 47 O 0.00000000000000 0.75000000000000 0.50000000000000 15.999 > 41 48 O 0.50000000000000 0.75000000000000 0.50000000000000 15.999 > 41 49 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 49 50 O 0.50000000000000 0.00000000000000 0.25000000000000 15.999 > 49 51 O 0.00000000000000 0.50000000000000 0.25000000000000 15.999 > 49 52 O 0.50000000000000 0.50000000000000 0.25000000000000 15.999 > 49 53 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 49 54 O 0.50000000000000 0.00000000000000 0.75000000000000 15.999 > 49 55 O 0.00000000000000 0.50000000000000 0.75000000000000 15.999 > 49 56 O 0.50000000000000 0.50000000000000 0.75000000000000 15.999 > 49 57 O 0.25000000000000 0.25000000000000 0.25000000000000 15.999 > 57 58 O 0.75000000000000 0.25000000000000 0.25000000000000 15.999 > 57 59 O 0.25000000000000 0.75000000000000 0.25000000000000 15.999 > 57 60 O 0.75000000000000 0.75000000000000 0.25000000000000 15.999 > 57 61 O 0.25000000000000 0.25000000000000 0.75000000000000 15.999 > 57 62 O 0.75000000000000 0.25000000000000 0.75000000000000 15.999 > 57 63 O 0.25000000000000 0.75000000000000 0.75000000000000 15.999 > 57 64 O 0.75000000000000 0.75000000000000 0.75000000000000 15.999 > 57 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.8954574 0.0000000 0.0000000 0.0000000 3.8954574 0.0000000 0.0000000 0.0000000 3.8954574 -------------------------- Born effective charges -------------------------- 1 Sr 2.5371838 0.0000000 0.0000000 0.0000000 2.5371838 0.0000000 0.0000000 0.0000000 2.5371838 2 Ca 2.3187577 0.0000000 0.0000000 0.0000000 2.3735124 0.0000000 0.0000000 0.0000000 2.3735124 3 Ca 2.3735124 0.0000000 0.0000000 0.0000000 2.3187577 0.0000000 0.0000000 0.0000000 2.3735124 4 Ca 2.3735124 0.0000000 0.0000000 0.0000000 2.3735124 0.0000000 0.0000000 0.0000000 2.3187577 5 O -2.4385959 0.0000000 0.0000000 0.0000000 -2.3894483 0.0000000 0.0000000 0.0000000 -2.3894483 6 O -2.3894483 0.0000000 0.0000000 0.0000000 -2.4385959 0.0000000 0.0000000 0.0000000 -2.3894483 7 O -2.3894483 0.0000000 0.0000000 0.0000000 -2.3894483 0.0000000 0.0000000 0.0000000 -2.4385959 8 O -2.3854738 0.0000000 0.0000000 0.0000000 -2.3854738 0.0000000 0.0000000 0.0000000 -2.3854738 ---------------------------------------------------------------------------- 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: 0.00000007 (yzz) 0.00000007 (yzz) 0.00000007 (yzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) 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 04:44:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:44:24]------------------------- 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 4.875588750000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.875588750000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.875588750000000 Atomic positions (fractional): 1 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 2 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 3 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 4 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 5 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 6 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 7 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 8 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.751177500000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.751177500000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.751177500000001 Atomic positions (fractional): 1 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 1 2 Sr 0.50000000000000 0.00000000000000 0.00000000000000 87.620 > 1 3 Sr 0.00000000000000 0.50000000000000 0.00000000000000 87.620 > 1 4 Sr 0.50000000000000 0.50000000000000 0.00000000000000 87.620 > 1 5 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 1 6 Sr 0.50000000000000 0.00000000000000 0.50000000000000 87.620 > 1 7 Sr 0.00000000000000 0.50000000000000 0.50000000000000 87.620 > 1 8 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 > 1 9 Ca 0.00000000000000 0.25000000000000 0.25000000000000 40.078 > 9 10 Ca 0.50000000000000 0.25000000000000 0.25000000000000 40.078 > 9 11 Ca 0.00000000000000 0.75000000000000 0.25000000000000 40.078 > 9 12 Ca 0.50000000000000 0.75000000000000 0.25000000000000 40.078 > 9 13 Ca 0.00000000000000 0.25000000000000 0.75000000000000 40.078 > 9 14 Ca 0.50000000000000 0.25000000000000 0.75000000000000 40.078 > 9 15 Ca 0.00000000000000 0.75000000000000 0.75000000000000 40.078 > 9 16 Ca 0.50000000000000 0.75000000000000 0.75000000000000 40.078 > 9 17 Ca 0.25000000000000 0.00000000000000 0.25000000000000 40.078 > 17 18 Ca 0.75000000000000 0.00000000000000 0.25000000000000 40.078 > 17 19 Ca 0.25000000000000 0.50000000000000 0.25000000000000 40.078 > 17 20 Ca 0.75000000000000 0.50000000000000 0.25000000000000 40.078 > 17 21 Ca 0.25000000000000 0.00000000000000 0.75000000000000 40.078 > 17 22 Ca 0.75000000000000 0.00000000000000 0.75000000000000 40.078 > 17 23 Ca 0.25000000000000 0.50000000000000 0.75000000000000 40.078 > 17 24 Ca 0.75000000000000 0.50000000000000 0.75000000000000 40.078 > 17 25 Ca 0.25000000000000 0.25000000000000 0.00000000000000 40.078 > 25 26 Ca 0.75000000000000 0.25000000000000 0.00000000000000 40.078 > 25 27 Ca 0.25000000000000 0.75000000000000 0.00000000000000 40.078 > 25 28 Ca 0.75000000000000 0.75000000000000 0.00000000000000 40.078 > 25 29 Ca 0.25000000000000 0.25000000000000 0.50000000000000 40.078 > 25 30 Ca 0.75000000000000 0.25000000000000 0.50000000000000 40.078 > 25 31 Ca 0.25000000000000 0.75000000000000 0.50000000000000 40.078 > 25 32 Ca 0.75000000000000 0.75000000000000 0.50000000000000 40.078 > 25 33 O 0.25000000000000 0.00000000000000 0.00000000000000 15.999 > 33 34 O 0.75000000000000 0.00000000000000 0.00000000000000 15.999 > 33 35 O 0.25000000000000 0.50000000000000 0.00000000000000 15.999 > 33 36 O 0.75000000000000 0.50000000000000 0.00000000000000 15.999 > 33 37 O 0.25000000000000 0.00000000000000 0.50000000000000 15.999 > 33 38 O 0.75000000000000 0.00000000000000 0.50000000000000 15.999 > 33 39 O 0.25000000000000 0.50000000000000 0.50000000000000 15.999 > 33 40 O 0.75000000000000 0.50000000000000 0.50000000000000 15.999 > 33 41 O 0.00000000000000 0.25000000000000 0.00000000000000 15.999 > 41 42 O 0.50000000000000 0.25000000000000 0.00000000000000 15.999 > 41 43 O 0.00000000000000 0.75000000000000 0.00000000000000 15.999 > 41 44 O 0.50000000000000 0.75000000000000 0.00000000000000 15.999 > 41 45 O 0.00000000000000 0.25000000000000 0.50000000000000 15.999 > 41 46 O 0.50000000000000 0.25000000000000 0.50000000000000 15.999 > 41 47 O 0.00000000000000 0.75000000000000 0.50000000000000 15.999 > 41 48 O 0.50000000000000 0.75000000000000 0.50000000000000 15.999 > 41 49 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 49 50 O 0.50000000000000 0.00000000000000 0.25000000000000 15.999 > 49 51 O 0.00000000000000 0.50000000000000 0.25000000000000 15.999 > 49 52 O 0.50000000000000 0.50000000000000 0.25000000000000 15.999 > 49 53 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 49 54 O 0.50000000000000 0.00000000000000 0.75000000000000 15.999 > 49 55 O 0.00000000000000 0.50000000000000 0.75000000000000 15.999 > 49 56 O 0.50000000000000 0.50000000000000 0.75000000000000 15.999 > 49 57 O 0.25000000000000 0.25000000000000 0.25000000000000 15.999 > 57 58 O 0.75000000000000 0.25000000000000 0.25000000000000 15.999 > 57 59 O 0.25000000000000 0.75000000000000 0.25000000000000 15.999 > 57 60 O 0.75000000000000 0.75000000000000 0.25000000000000 15.999 > 57 61 O 0.25000000000000 0.25000000000000 0.75000000000000 15.999 > 57 62 O 0.75000000000000 0.25000000000000 0.75000000000000 15.999 > 57 63 O 0.25000000000000 0.75000000000000 0.75000000000000 15.999 > 57 64 O 0.75000000000000 0.75000000000000 0.75000000000000 15.999 > 57 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.8954574 0.0000000 0.0000000 0.0000000 3.8954574 0.0000000 0.0000000 0.0000000 3.8954574 -------------------------- Born effective charges -------------------------- 1 Sr 2.5371838 0.0000000 0.0000000 0.0000000 2.5371838 0.0000000 0.0000000 0.0000000 2.5371838 2 Ca 2.3187577 0.0000000 0.0000000 0.0000000 2.3735124 0.0000000 0.0000000 0.0000000 2.3735124 3 Ca 2.3735124 0.0000000 0.0000000 0.0000000 2.3187577 0.0000000 0.0000000 0.0000000 2.3735124 4 Ca 2.3735124 0.0000000 0.0000000 0.0000000 2.3735124 0.0000000 0.0000000 0.0000000 2.3187577 5 O -2.4385959 0.0000000 0.0000000 0.0000000 -2.3894483 0.0000000 0.0000000 0.0000000 -2.3894483 6 O -2.3894483 0.0000000 0.0000000 0.0000000 -2.4385959 0.0000000 0.0000000 0.0000000 -2.3894483 7 O -2.3894483 0.0000000 0.0000000 0.0000000 -2.3894483 0.0000000 0.0000000 0.0000000 -2.4385959 8 O -2.3854738 0.0000000 0.0000000 0.0000000 -2.3854738 0.0000000 0.0000000 0.0000000 -2.3854738 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000007 (yzz) 0.00000007 (yzz) 0.00000007 (yzz) 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: 0.85, Number of G-points: 305, Lambda: 0.18 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: 6.10e-05 2.98e-04 2.98e-04 2.98e-04 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 4.439 ( 0.000 0.000 0.000) 0.000 4.439 ( 0.000 0.000 0.000) 0.000 4.439 ( 0.000 0.000 0.000) 0.000 5.820 ( 0.000 0.000 0.000) 0.000 5.820 ( 0.000 0.000 0.000) 0.000 5.820 ( 0.000 0.000 0.000) 0.000 6.168 ( 0.000 0.000 0.000) 0.000 6.168 ( 0.000 0.000 0.000) 0.000 6.168 ( 0.000 0.000 0.000) 0.000 6.331 ( 0.000 0.000 0.000) 0.000 6.331 ( 0.000 0.000 0.000) 0.000 6.331 ( 0.000 0.000 0.000) 0.000 7.170 ( 0.000 0.000 0.000) 0.000 7.170 ( 0.000 0.000 0.000) 0.000 7.170 ( 0.000 0.000 0.000) 0.000 9.748 ( 0.000 0.000 0.000) 0.000 9.748 ( 0.000 0.000 0.000) 0.000 9.748 ( 0.000 0.000 0.000) 0.000 12.007 ( 0.000 0.000 0.000) 0.000 12.007 ( 0.000 0.000 0.000) 0.000 12.007 ( 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: 6.10e-05 2.98e-04 2.98e-04 2.98e-04 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| 0.854 ( 40.887 0.000 0.000) 40.887 0.854 ( 40.887 0.000 0.000) 40.887 1.510 ( 72.000 0.000 0.000) 72.000 4.490 ( 4.205 0.000 0.000) 4.205 4.490 ( 4.205 0.000 0.000) 4.205 4.745 ( 14.025 0.000 0.000) 14.025 5.843 ( 2.463 0.000 0.000) 2.463 5.843 ( 2.463 0.000 0.000) 2.463 5.895 ( 6.954 0.000 0.000) 6.954 6.191 ( 2.139 0.000 0.000) 2.139 6.191 ( 2.139 0.000 0.000) 2.139 6.387 ( 5.358 0.000 0.000) 5.358 6.387 ( 5.358 0.000 0.000) 5.358 6.609 ( 25.724 0.000 0.000) 25.724 7.162 ( -0.674 0.000 0.000) 0.674 7.162 ( -0.674 0.000 0.000) 0.674 7.168 ( 0.919 0.000 0.000) 0.919 9.697 ( 13.370 0.000 0.000) 13.370 9.722 ( -2.602 0.000 0.000) 2.602 9.722 ( -2.602 0.000 0.000) 2.602 11.098 ( 14.404 0.000 0.000) 14.404 11.989 ( -1.684 0.000 0.000) 1.684 11.989 ( -1.684 0.000 0.000) 1.684 15.887 ( -4.868 0.000 0.000) 4.868 ======================= Grid point 2 (3/56) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 2.98e-04 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| 1.663 ( 37.726 0.000 0.000) 37.726 1.663 ( 37.726 0.000 0.000) 37.726 2.924 ( 65.318 0.000 0.000) 65.318 4.561 ( 1.358 0.000 0.000) 1.358 4.561 ( 1.358 0.000 0.000) 1.358 5.101 ( 19.070 0.000 0.000) 19.070 5.935 ( 6.733 0.000 0.000) 6.733 5.935 ( 6.733 0.000 0.000) 6.733 6.083 ( 10.775 0.000 0.000) 10.775 6.253 ( 3.763 0.000 0.000) 3.763 6.253 ( 3.763 0.000 0.000) 3.763 6.541 ( 9.306 0.000 0.000) 9.306 6.541 ( 9.306 0.000 0.000) 9.306 7.144 ( -0.993 0.000 0.000) 0.993 7.144 ( -0.993 0.000 0.000) 0.993 7.157 ( -2.938 0.000 0.000) 2.938 7.289 ( 37.809 0.000 0.000) 37.809 9.643 ( -4.954 0.000 0.000) 4.954 9.643 ( -4.954 0.000 0.000) 4.954 10.080 ( 22.959 0.000 0.000) 22.959 11.508 ( 24.493 0.000 0.000) 24.493 11.942 ( -2.720 0.000 0.000) 2.720 11.942 ( -2.720 0.000 0.000) 2.720 15.741 ( -9.103 0.000 0.000) 9.103 ======================= Grid point 3 (4/56) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 2.98e-04 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| 2.388 ( 32.587 0.000 0.000) 32.587 2.388 ( 32.587 0.000 0.000) 32.587 4.167 ( 55.359 0.000 0.000) 55.359 4.510 ( -6.525 0.000 0.000) 6.525 4.510 ( -6.525 0.000 0.000) 6.525 5.471 ( 16.025 0.000 0.000) 16.025 6.112 ( 9.826 0.000 0.000) 9.826 6.112 ( 9.826 0.000 0.000) 9.826 6.307 ( 10.353 0.000 0.000) 10.353 6.336 ( 4.084 0.000 0.000) 4.084 6.336 ( 4.084 0.000 0.000) 4.084 6.741 ( 9.197 0.000 0.000) 9.197 6.741 ( 9.197 0.000 0.000) 9.197 7.021 ( -10.692 0.000 0.000) 10.692 7.132 ( 0.220 0.000 0.000) 0.220 7.132 ( 0.220 0.000 0.000) 0.220 8.051 ( 34.223 0.000 0.000) 34.223 9.525 ( -6.233 0.000 0.000) 6.233 9.525 ( -6.233 0.000 0.000) 6.233 10.579 ( 23.943 0.000 0.000) 23.943 11.885 ( -2.714 0.000 0.000) 2.714 11.885 ( -2.714 0.000 0.000) 2.714 12.046 ( 26.355 0.000 0.000) 26.355 15.526 ( -11.404 0.000 0.000) 11.404 ======================= Grid point 4 (5/56) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 2.98e-04 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| 2.975 ( 23.539 0.000 0.000) 23.539 2.975 ( 23.539 0.000 0.000) 23.539 4.317 ( -10.975 0.000 0.000) 10.975 4.317 ( -10.975 0.000 0.000) 10.975 5.171 ( 41.456 0.000 0.000) 41.456 5.732 ( 9.137 0.000 0.000) 9.137 6.300 ( 7.669 0.000 0.000) 7.669 6.300 ( 7.669 0.000 0.000) 7.669 6.405 ( 2.146 0.000 0.000) 2.146 6.405 ( 2.146 0.000 0.000) 2.146 6.482 ( 6.215 0.000 0.000) 6.215 6.715 ( -18.607 0.000 0.000) 18.607 6.872 ( 3.059 0.000 0.000) 3.059 6.872 ( 3.059 0.000 0.000) 3.059 7.172 ( 3.521 0.000 0.000) 3.521 7.172 ( 3.521 0.000 0.000) 3.521 8.619 ( 19.749 0.000 0.000) 19.749 9.406 ( -4.820 0.000 0.000) 4.820 9.406 ( -4.820 0.000 0.000) 4.820 10.995 ( 15.188 0.000 0.000) 15.188 11.838 ( -1.676 0.000 0.000) 1.676 11.838 ( -1.676 0.000 0.000) 1.676 12.517 ( 17.848 0.000 0.000) 17.848 15.305 ( -9.059 0.000 0.000) 9.059 ======================= Grid point 5 (6/56) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 2.98e-04 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| 3.253 ( 0.000 0.000 0.000) 0.000 3.253 ( 0.000 0.000 0.000) 0.000 4.167 ( 0.000 0.000 0.000) 0.000 4.167 ( 0.000 0.000 0.000) 0.000 5.692 ( 0.000 0.000 0.000) 0.000 5.850 ( 0.000 0.000 0.000) 0.000 6.405 ( 0.000 0.000 0.000) 0.000 6.405 ( 0.000 0.000 0.000) 0.000 6.405 ( -0.000 0.000 0.000) 0.000 6.405 ( -0.000 0.000 0.000) 0.000 6.406 ( -0.000 0.000 0.000) 0.000 6.548 ( 0.000 0.000 0.000) 0.000 6.895 ( 0.000 0.000 0.000) 0.000 6.895 ( 0.000 0.000 0.000) 0.000 7.221 ( 0.000 0.000 0.000) 0.000 7.221 ( 0.000 0.000 0.000) 0.000 8.826 ( 0.000 0.000 0.000) 0.000 9.352 ( 0.000 0.000 0.000) 0.000 9.352 ( 0.000 0.000 0.000) 0.000 11.157 ( 0.000 0.000 0.000) 0.000 11.820 ( 0.000 0.000 0.000) 0.000 11.820 ( 0.000 0.000 0.000) 0.000 12.712 ( 0.000 0.000 0.000) 0.000 15.203 ( 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: 6.10e-05 2.98e-04 2.98e-04 2.98e-04 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| 1.197 ( 28.211 28.211 0.000) 39.896 1.210 ( 29.116 29.116 0.000) 41.177 2.126 ( 50.184 50.184 0.000) 70.970 4.533 ( 3.938 3.938 0.000) 5.569 4.552 ( 5.289 5.289 0.000) 7.479 4.848 ( 9.943 9.943 0.000) 14.062 5.800 ( -1.435 -1.435 0.000) 2.030 5.858 ( 1.666 1.666 0.000) 2.356 6.032 ( 10.583 10.583 0.000) 14.966 6.193 ( 1.593 1.593 0.000) 2.252 6.213 ( 2.184 2.184 0.000) 3.089 6.441 ( 5.254 5.254 0.000) 7.431 6.551 ( 9.782 9.782 0.000) 13.833 6.736 ( 16.766 16.766 0.000) 23.711 7.154 ( -0.792 -0.792 0.000) 1.120 7.154 ( -0.674 -0.674 0.000) 0.953 7.204 ( 3.380 3.380 0.000) 4.780 9.643 ( 4.410 4.410 0.000) 6.236 9.692 ( -2.844 -2.844 0.000) 4.021 9.938 ( 9.359 9.359 0.000) 13.236 11.165 ( 10.691 10.691 0.000) 15.119 11.973 ( -1.542 -1.542 0.000) 2.181 12.036 ( 1.483 1.483 0.000) 2.098 15.849 ( -4.050 -4.050 0.000) 5.728 ======================= Grid point 13 (8/56) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 2.98e-04 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| 1.850 ( 33.412 16.569 0.000) 37.294 1.876 ( 33.687 19.204 0.000) 38.776 3.260 ( 56.345 30.395 0.000) 64.020 4.614 ( 2.743 4.117 0.000) 4.947 4.653 ( 2.987 8.251 0.000) 8.775 5.097 ( 12.829 1.220 0.000) 12.887 5.818 ( 3.311 -8.567 0.000) 9.185 5.929 ( 5.807 -0.341 0.000) 5.817 6.226 ( 6.177 8.056 0.000) 10.151 6.277 ( 3.838 2.309 0.000) 4.479 6.325 ( 12.350 9.863 0.000) 15.805 6.592 ( 9.008 4.890 0.000) 10.249 6.707 ( 7.313 14.231 0.000) 16.000 7.099 ( 1.634 -0.841 0.000) 1.837 7.132 ( -1.183 -1.111 0.000) 1.623 7.179 ( 5.869 0.063 0.000) 5.869 7.412 ( 25.636 11.009 0.000) 27.900 9.607 ( -5.401 -3.534 0.000) 6.454 9.733 ( 2.002 9.187 0.000) 9.403 10.213 ( 19.341 11.203 0.000) 22.351 11.530 ( 22.767 5.526 0.000) 23.428 11.930 ( -2.481 -1.161 0.000) 2.739 12.038 ( -0.460 6.166 0.000) 6.184 15.720 ( -8.332 -2.321 0.000) 8.649 ======================= Grid point 14 (9/56) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 2.98e-04 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| 2.520 ( 31.241 11.512 0.000) 33.295 2.544 ( 30.623 14.383 0.000) 33.833 4.287 ( 33.066 11.270 0.000) 34.934 4.631 ( -5.361 11.277 0.000) 12.487 4.660 ( 10.820 13.002 0.000) 16.916 5.344 ( 11.075 -8.337 0.000) 13.862 5.922 ( 5.929 -14.808 0.000) 15.951 6.097 ( 9.893 -1.533 0.000) 10.011 6.359 ( 7.141 6.214 0.000) 9.466 6.361 ( 4.115 2.431 0.000) 4.779 6.571 ( 10.001 16.481 0.000) 19.278 6.782 ( 8.429 4.006 0.000) 9.333 6.849 ( 5.216 8.598 0.000) 10.056 7.028 ( -6.772 2.244 0.000) 7.134 7.118 ( 0.315 -1.317 0.000) 1.354 7.265 ( 5.113 10.574 0.000) 11.745 8.019 ( 27.125 -1.676 0.000) 27.177 9.478 ( -6.787 -4.545 0.000) 8.168 9.746 ( 0.488 19.837 0.000) 19.843 10.673 ( 23.159 8.944 0.000) 24.826 11.877 ( -2.465 -0.674 0.000) 2.556 11.903 ( 5.018 4.309 0.000) 6.615 12.154 ( 18.826 7.699 0.000) 20.339 15.521 ( -10.613 -0.587 0.000) 10.629 ======================= Grid point 15 (10/56) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 2.98e-04 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| 3.098 ( 22.171 11.444 0.000) 24.950 3.101 ( 24.291 10.709 0.000) 26.547 4.302 ( -11.334 -0.127 0.000) 11.335 4.459 ( -9.994 13.353 0.000) 16.678 5.332 ( 31.601 8.283 0.000) 32.668 5.561 ( 12.802 -6.911 0.000) 14.549 6.022 ( 3.116 -18.879 0.000) 19.135 6.295 ( 8.402 -0.791 0.000) 8.439 6.428 ( 1.902 2.231 0.000) 2.932 6.501 ( 5.949 8.734 0.000) 10.568 6.710 ( 2.330 14.071 0.000) 14.263 6.760 ( -13.208 4.896 0.000) 14.086 6.889 ( 1.837 1.738 0.000) 2.529 6.955 ( 0.963 7.125 0.000) 7.189 7.169 ( 4.254 -0.110 0.000) 4.255 7.409 ( 7.423 19.040 0.000) 20.436 8.425 ( 11.949 -12.850 0.000) 17.548 9.348 ( -5.260 -5.583 0.000) 7.671 9.779 ( 2.560 29.861 0.000) 29.971 11.082 ( 15.053 8.361 0.000) 17.219 11.835 ( -1.517 -0.268 0.000) 1.540 11.907 ( -1.083 6.554 0.000) 6.643 12.575 ( 17.078 5.156 0.000) 17.840 15.315 ( -8.462 0.960 0.000) 8.517 ======================= Grid point 16 (11/56) ======================= q-point: (-0.50 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 2.98e-04 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| 3.357 ( 0.000 9.747 0.000) 9.747 3.402 ( 0.000 12.954 0.000) 12.954 4.130 ( 0.000 -2.999 0.000) 2.999 4.324 ( 0.000 14.726 0.000) 14.726 5.558 ( 0.000 -16.248 0.000) 16.248 5.936 ( 0.000 15.444 0.000) 15.444 6.018 ( -0.000 -22.667 0.000) 22.667 6.408 ( 0.000 -0.017 0.000) 0.017 6.427 ( -0.000 1.923 0.000) 1.923 6.495 ( -0.000 6.858 0.000) 6.858 6.570 ( -0.000 10.786 0.000) 10.786 6.751 ( 0.000 10.909 0.000) 10.909 6.899 ( 0.000 0.599 0.000) 0.599 6.967 ( 0.000 7.344 0.000) 7.344 7.226 ( 0.000 0.624 0.000) 0.624 7.497 ( 0.000 21.794 0.000) 21.794 8.537 ( 0.000 -17.359 0.000) 17.359 9.290 ( 0.000 -6.069 0.000) 6.069 9.815 ( 0.000 33.712 0.000) 33.712 11.243 ( 0.000 8.290 0.000) 8.290 11.819 ( 0.000 -0.110 0.000) 0.110 11.894 ( 0.000 6.849 0.000) 6.849 12.762 ( 0.000 4.501 0.000) 4.501 15.220 ( 0.000 1.662 0.000) 1.662 ======================= Grid point 24 (12/56) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 2.98e-04 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| 2.279 ( 24.234 24.234 0.000) 34.272 2.369 ( 27.068 27.068 0.000) 38.280 4.025 ( 40.177 40.177 0.000) 56.819 4.687 ( 2.616 2.616 0.000) 3.699 4.845 ( 8.560 8.560 0.000) 12.106 5.177 ( 5.896 5.896 0.000) 8.338 5.660 ( -5.717 -5.717 0.000) 8.086 5.940 ( 2.156 2.156 0.000) 3.049 6.327 ( 5.069 5.069 0.000) 7.169 6.343 ( 4.033 4.033 0.000) 5.703 6.659 ( 17.983 17.983 0.000) 25.432 6.733 ( 8.392 8.392 0.000) 11.868 6.975 ( 7.399 7.399 0.000) 10.464 7.102 ( -1.727 -1.727 0.000) 2.442 7.160 ( 4.706 4.706 0.000) 6.656 7.183 ( 4.685 4.685 0.000) 6.626 7.711 ( 17.365 17.365 0.000) 24.557 9.501 ( -6.673 -6.673 0.000) 9.438 9.986 ( 13.743 13.743 0.000) 19.436 10.506 ( 17.714 17.714 0.000) 25.051 11.789 ( 18.554 18.554 0.000) 26.240 11.898 ( -1.853 -1.853 0.000) 2.620 12.131 ( 3.089 3.089 0.000) 4.369 15.639 ( -5.639 -5.639 0.000) 7.975 ======================= Grid point 25 (13/56) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 2.98e-04 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| 2.808 ( 26.607 16.002 0.000) 31.048 2.929 ( 26.484 21.943 0.000) 34.393 4.550 ( -0.885 11.778 0.000) 11.811 4.881 ( 21.697 1.829 0.000) 21.773 4.931 ( -1.019 16.494 0.000) 16.526 5.346 ( 13.182 14.254 0.000) 19.415 5.619 ( 2.748 -12.944 0.000) 13.232 6.050 ( 8.614 -2.743 0.000) 9.040 6.430 ( 4.021 4.019 0.000) 5.685 6.468 ( 8.447 5.420 0.000) 10.036 6.902 ( 6.431 7.471 0.000) 9.858 6.962 ( 10.524 18.008 0.000) 20.858 7.018 ( -1.600 7.385 0.000) 7.556 7.082 ( 1.138 -1.959 0.000) 2.266 7.153 ( -1.787 10.854 0.000) 11.000 7.458 ( 16.192 6.118 0.000) 17.309 8.053 ( 13.806 5.855 0.000) 14.996 9.343 ( -8.383 -8.559 0.000) 11.981 10.253 ( 12.179 27.547 0.000) 30.119 10.929 ( 21.975 15.641 0.000) 26.973 11.859 ( -1.825 -1.073 0.000) 2.117 12.088 ( 3.189 12.471 0.000) 12.872 12.305 ( 19.645 7.238 0.000) 20.936 15.497 ( -7.772 -1.827 0.000) 7.984 ======================= Grid point 26 (14/56) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 2.98e-04 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| 3.343 ( 24.715 11.877 0.000) 27.420 3.410 ( 19.029 18.047 0.000) 26.226 4.342 ( -15.406 3.721 0.000) 15.849 4.828 ( -7.239 21.510 0.000) 22.696 5.139 ( 5.540 -15.417 0.000) 16.382 5.548 ( 2.595 -15.648 0.000) 15.862 5.957 ( 27.160 22.204 0.000) 35.081 6.252 ( 9.763 -3.536 0.000) 10.384 6.485 ( 0.756 2.821 0.000) 2.921 6.651 ( 8.601 6.848 0.000) 10.994 6.907 ( -9.706 9.322 0.000) 13.458 6.944 ( -0.580 3.648 0.000) 3.694 7.056 ( -3.013 18.091 0.000) 18.340 7.136 ( 2.935 9.619 0.000) 10.057 7.182 ( 6.334 1.786 0.000) 6.581 7.784 ( 14.068 13.748 0.000) 19.670 8.226 ( 3.032 -4.330 0.000) 5.286 9.181 ( -6.576 -10.573 0.000) 12.451 10.476 ( 8.812 36.247 0.000) 37.303 11.326 ( 14.888 14.923 0.000) 21.080 11.828 ( -1.116 -0.442 0.000) 1.201 12.090 ( -0.896 10.571 0.000) 10.609 12.701 ( 15.431 6.437 0.000) 16.720 15.344 ( -6.303 1.880 0.000) 6.577 ======================= Grid point 27 (15/56) ======================= q-point: (-0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 2.98e-04 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| 3.628 ( 0.000 15.849 0.000) 15.849 3.703 ( 0.000 14.842 0.000) 14.842 4.074 ( -0.000 -1.863 0.000) 1.863 4.730 ( 0.000 23.692 0.000) 23.692 5.193 ( 0.000 -17.943 0.000) 17.943 5.567 ( 0.000 -20.781 0.000) 20.781 6.361 ( 0.000 23.847 0.000) 23.847 6.386 ( 0.000 -2.511 0.000) 2.511 6.466 ( -0.000 1.201 0.000) 1.201 6.699 ( -0.000 12.515 0.000) 12.515 6.764 ( 0.000 8.669 0.000) 8.669 6.935 ( 0.000 3.466 0.000) 3.466 6.995 ( 0.000 12.979 0.000) 12.979 7.175 ( -0.000 11.441 0.000) 11.441 7.257 ( 0.000 2.607 0.000) 2.607 7.956 ( 0.000 20.942 0.000) 20.942 8.231 ( 0.000 -12.351 0.000) 12.351 9.107 ( 0.000 -11.566 0.000) 11.566 10.574 ( 0.000 38.868 0.000) 38.868 11.486 ( 0.000 14.889 0.000) 14.889 11.816 ( 0.000 -0.201 0.000) 0.201 12.078 ( 0.000 10.404 0.000) 10.404 12.868 ( 0.000 5.016 0.000) 5.016 15.273 ( 0.000 3.601 0.000) 3.601 ======================= Grid point 36 (16/56) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 2.98e-04 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| 3.170 ( 19.180 19.180 0.000) 27.125 3.394 ( 22.282 22.282 0.000) 31.511 4.687 ( -2.964 -2.964 0.000) 4.191 4.799 ( -2.396 -2.396 0.000) 3.389 5.225 ( 9.743 9.743 0.000) 13.779 5.337 ( -9.432 -9.432 0.000) 13.338 5.901 ( 29.747 29.747 0.000) 42.069 6.025 ( 1.895 1.895 0.000) 2.680 6.507 ( 2.728 2.728 0.000) 3.857 6.612 ( 8.767 8.767 0.000) 12.398 7.043 ( -0.030 -0.030 0.000) 0.042 7.080 ( 7.959 7.959 0.000) 11.256 7.140 ( 3.519 3.519 0.000) 4.976 7.177 ( 5.657 5.657 0.000) 8.000 7.492 ( 6.546 6.546 0.000) 9.258 7.516 ( 12.121 12.121 0.000) 17.141 8.211 ( 7.489 7.489 0.000) 10.592 9.139 ( -10.863 -10.863 0.000) 15.363 10.800 ( 24.280 24.280 0.000) 34.337 11.297 ( 19.374 19.374 0.000) 27.399 11.836 ( -1.058 -1.058 0.000) 1.496 12.278 ( 3.791 3.791 0.000) 5.362 12.529 ( 15.129 15.129 0.000) 21.396 15.447 ( -2.901 -2.901 0.000) 4.103 ======================= Grid point 37 (17/56) ======================= q-point: ( 0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 2.98e-04 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| 3.586 ( 21.082 12.288 0.000) 24.402 3.797 ( 15.618 18.607 0.000) 24.293 4.429 ( -17.455 4.223 0.000) 17.959 4.830 ( 1.650 -14.729 0.000) 14.821 5.205 ( -3.605 -15.622 0.000) 16.033 5.287 ( -2.155 21.685 0.000) 21.792 6.155 ( 9.391 -5.384 0.000) 10.825 6.485 ( 25.366 26.026 0.000) 36.343 6.513 ( -2.415 -0.843 0.000) 2.558 6.812 ( 9.926 8.943 0.000) 13.360 7.047 ( 0.999 6.738 0.000) 6.812 7.114 ( -5.228 10.128 0.000) 11.397 7.249 ( 7.099 4.450 0.000) 8.379 7.281 ( 3.076 4.979 0.000) 5.853 7.427 ( -5.026 15.729 0.000) 16.512 7.864 ( 13.713 -3.205 0.000) 14.082 8.310 ( 1.891 9.137 0.000) 9.331 8.926 ( -8.837 -13.823 0.000) 16.407 11.205 ( 14.446 33.464 0.000) 36.449 11.663 ( 14.369 16.962 0.000) 22.230 11.818 ( -0.649 -0.457 0.000) 0.794 12.298 ( -0.593 8.604 0.000) 8.625 12.816 ( 10.877 4.367 0.000) 11.721 15.389 ( -2.392 2.359 0.000) 3.359 ======================= Grid point 38 (18/56) ======================= q-point: (-0.50 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 2.98e-04 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| 3.971 ( 0.000 16.671 0.000) 16.671 3.981 ( 0.000 12.306 0.000) 12.306 4.068 ( -0.000 1.523 0.000) 1.523 4.846 ( -0.000 -15.612 0.000) 15.612 5.171 ( 0.000 -17.843 0.000) 17.843 5.244 ( 0.000 25.171 0.000) 25.171 6.299 ( 0.000 -5.753 0.000) 5.753 6.449 ( -0.000 -3.328 0.000) 3.328 6.849 ( 0.000 22.316 0.000) 22.316 6.950 ( -0.000 9.744 0.000) 9.744 6.969 ( 0.000 12.671 0.000) 12.671 7.063 ( 0.000 9.182 0.000) 9.182 7.267 ( -0.000 12.858 0.000) 12.858 7.330 ( 0.000 4.208 0.000) 4.208 7.381 ( 0.000 7.904 0.000) 7.904 8.020 ( 0.000 -8.656 0.000) 8.656 8.316 ( 0.000 13.836 0.000) 13.836 8.826 ( 0.000 -15.498 0.000) 15.498 11.360 ( -0.000 36.748 0.000) 36.748 11.811 ( 0.000 -0.232 0.000) 0.232 11.819 ( 0.000 16.577 0.000) 16.577 12.287 ( 0.000 9.080 0.000) 9.080 12.932 ( 0.000 0.407 0.000) 0.407 15.362 ( 0.000 4.806 0.000) 4.806 ======================= Grid point 48 (19/56) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 2.98e-04 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| 3.860 ( 14.422 14.422 0.000) 20.396 4.130 ( 12.729 12.729 0.000) 18.002 4.482 ( -5.574 -5.574 0.000) 7.882 4.546 ( -6.683 -6.683 0.000) 9.451 4.941 ( -9.600 -9.600 0.000) 13.576 5.643 ( 10.696 10.696 0.000) 15.126 6.088 ( 1.105 1.105 0.000) 1.562 6.440 ( -5.990 -5.990 0.000) 8.471 6.959 ( 18.765 18.765 0.000) 26.538 7.006 ( 9.464 9.464 0.000) 13.385 7.207 ( 7.521 7.521 0.000) 10.636 7.281 ( 2.855 2.855 0.000) 4.037 7.335 ( 3.651 3.651 0.000) 5.163 7.346 ( 4.681 4.681 0.000) 6.620 7.628 ( 0.142 0.142 0.000) 0.201 7.812 ( 1.629 1.629 0.000) 2.304 8.468 ( 5.334 5.334 0.000) 7.544 8.646 ( -12.240 -12.240 0.000) 17.310 11.793 ( 22.303 22.303 0.000) 31.541 11.810 ( -0.292 -0.292 0.000) 0.413 11.978 ( 12.642 12.642 0.000) 17.879 12.412 ( 2.387 2.387 0.000) 3.375 12.866 ( 0.419 0.419 0.000) 0.592 15.434 ( 1.789 1.789 0.000) 2.530 ======================= Grid point 49 (20/56) ======================= q-point: (-0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 2.98e-04 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| 4.138 ( 0.000 5.094 0.000) 5.094 4.220 ( -0.000 11.204 0.000) 11.204 4.270 ( 0.000 11.384 0.000) 11.384 4.559 ( -0.000 -12.191 0.000) 12.191 4.835 ( 0.000 -14.764 0.000) 14.764 5.723 ( 0.000 20.853 0.000) 20.853 6.175 ( 0.000 -5.520 0.000) 5.520 6.325 ( -0.000 -8.672 0.000) 8.672 7.141 ( 0.000 8.839 0.000) 8.839 7.180 ( -0.000 7.330 0.000) 7.330 7.236 ( 0.000 13.202 0.000) 13.202 7.291 ( 0.000 11.775 0.000) 11.775 7.411 ( -0.000 3.142 0.000) 3.142 7.492 ( -0.000 8.316 0.000) 8.316 7.495 ( 0.000 4.115 0.000) 4.115 7.861 ( 0.000 -7.120 0.000) 7.120 8.501 ( 0.000 -14.874 0.000) 14.874 8.522 ( 0.000 6.428 0.000) 6.428 11.807 ( 0.000 -0.161 0.000) 0.161 12.043 ( -0.000 28.983 0.000) 28.983 12.121 ( 0.000 11.789 0.000) 11.789 12.424 ( 0.000 3.956 0.000) 3.956 12.859 ( 0.000 -7.891 0.000) 7.891 15.454 ( 0.000 3.613 0.000) 3.613 ======================= Grid point 65 (21/56) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 2.98e-04 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| 4.232 ( 0.000 0.000 0.000) 0.000 4.392 ( -0.000 -0.000 0.000) 0.000 4.392 ( 0.000 0.000 0.000) 0.000 4.394 ( 0.000 0.000 0.000) 0.000 4.626 ( 0.000 0.000 0.000) 0.000 6.064 ( -0.000 -0.000 0.000) 0.000 6.111 ( 0.000 0.000 0.000) 0.000 6.111 ( 0.000 0.000 0.000) 0.000 7.257 ( 0.000 0.000 0.000) 0.000 7.257 ( 0.000 0.000 0.000) 0.000 7.344 ( -0.000 -0.000 0.000) 0.000 7.445 ( 0.000 0.000 0.000) 0.000 7.445 ( 0.000 0.000 0.000) 0.000 7.581 ( -0.000 -0.000 0.000) 0.000 7.581 ( 0.000 0.000 0.000) 0.000 7.753 ( 0.000 0.000 0.000) 0.000 8.316 ( 0.000 0.000 0.000) 0.000 8.587 ( 0.000 0.000 0.000) 0.000 11.805 ( 0.000 0.000 0.000) 0.000 12.255 ( 0.000 0.000 0.000) 0.000 12.457 ( -0.000 -0.000 0.000) 0.000 12.457 ( -0.000 -0.000 0.000) 0.000 12.666 ( 0.000 0.000 0.000) 0.000 15.493 ( 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: 6.10e-05 2.98e-04 2.98e-04 2.98e-04 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| 1.460 ( 22.723 22.723 22.723) 39.357 1.460 ( 22.723 22.723 22.723) 39.357 2.602 ( 40.743 40.743 40.743) 70.569 4.567 ( 3.113 3.113 3.113) 5.392 4.567 ( 3.113 3.113 3.113) 5.392 5.006 ( 11.936 11.936 11.936) 20.673 5.726 ( -3.030 -3.030 -3.030) 5.249 5.988 ( 3.369 3.369 3.369) 5.835 5.988 ( 3.369 3.369 3.369) 5.835 6.248 ( 3.995 3.995 3.995) 6.919 6.248 ( 3.995 3.995 3.995) 6.919 6.505 ( 5.228 5.228 5.228) 9.055 6.764 ( 10.940 10.940 10.940) 18.949 6.764 ( 10.940 10.940 10.940) 18.949 7.179 ( 2.025 2.025 2.025) 3.508 7.179 ( 2.025 2.025 2.025) 3.508 7.204 ( 1.448 1.448 1.448) 2.508 9.562 ( -0.250 -0.250 -0.250) 0.434 9.926 ( 6.357 6.357 6.357) 11.011 9.926 ( 6.357 6.357 6.357) 11.011 11.239 ( 9.796 9.796 9.796) 16.968 12.021 ( 0.588 0.588 0.588) 1.019 12.021 ( 0.588 0.588 0.588) 1.019 15.815 ( -3.620 -3.620 -3.620) 6.270 ======================= Grid point 134 (23/56) ======================= q-point: ( 0.20 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 2.98e-04 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| 2.021 ( 29.754 15.294 15.294) 36.785 2.031 ( 31.085 14.896 14.896) 37.550 3.567 ( 49.250 27.745 27.745) 62.969 4.615 ( 0.736 2.203 2.203) 3.201 4.691 ( 7.534 1.705 1.705) 7.911 5.223 ( 7.685 11.055 11.055) 17.420 5.701 ( 0.796 -6.519 -6.519) 9.253 6.044 ( 6.617 0.904 0.904) 6.740 6.136 ( 6.544 -0.463 -0.463) 6.576 6.311 ( 4.471 5.322 5.322) 8.755 6.421 ( 9.791 5.500 5.500) 12.505 6.649 ( 8.531 4.538 4.538) 10.675 6.839 ( 4.352 11.024 11.024) 16.187 7.089 ( 8.107 -0.200 -0.200) 8.112 7.152 ( -1.998 4.409 4.409) 6.547 7.266 ( 2.868 4.385 4.385) 6.832 7.459 ( 26.040 6.618 6.618) 27.671 9.560 ( -1.511 -1.881 -1.881) 3.059 9.903 ( -0.854 12.438 12.438) 17.610 10.277 ( 21.073 6.641 6.641) 23.071 11.578 ( 21.199 6.709 6.709) 23.226 11.981 ( -2.375 1.887 1.887) 3.572 12.054 ( 1.397 2.566 2.566) 3.889 15.698 ( -7.591 -2.277 -2.277) 8.246 ======================= Grid point 135 (24/56) ======================= q-point: ( 0.30 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 2.98e-04 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| 2.627 ( 28.393 10.604 10.604) 32.110 2.676 ( 30.862 11.329 11.329) 34.773 4.430 ( 24.715 12.345 12.345) 30.259 4.562 ( -6.169 2.152 2.152) 6.878 4.877 ( 16.921 9.485 9.485) 21.593 5.347 ( 6.776 3.885 3.885) 8.724 5.758 ( 4.420 -10.370 -10.370) 15.318 6.211 ( 7.789 -1.199 -1.199) 7.971 6.262 ( 5.669 -1.102 -1.102) 5.880 6.440 ( 7.780 6.026 6.026) 11.539 6.601 ( 7.371 4.509 4.509) 9.747 6.806 ( 5.226 2.008 2.008) 5.947 6.910 ( 1.186 5.669 5.669) 8.104 7.111 ( -1.646 7.961 7.961) 11.378 7.267 ( 11.397 6.979 6.979) 15.076 7.305 ( 1.302 8.449 8.449) 12.019 7.998 ( 22.263 -0.567 -0.567) 22.277 9.494 ( -4.448 -1.007 -1.007) 4.671 9.910 ( 2.006 16.960 16.960) 24.069 10.751 ( 23.364 7.515 7.515) 25.667 11.908 ( 5.086 3.754 3.754) 7.352 11.929 ( -2.494 2.152 2.152) 3.935 12.218 ( 18.946 5.523 5.523) 20.493 15.515 ( -9.813 -0.618 -0.618) 9.852 ======================= Grid point 136 (25/56) ======================= q-point: ( 0.40 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 2.98e-04 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| 3.150 ( 21.406 7.846 7.846) 24.111 3.260 ( 24.846 11.103 11.103) 29.391 4.380 ( -10.444 2.666 2.666) 11.104 4.455 ( -10.550 5.919 5.919) 13.468 5.330 ( 11.910 -7.370 -7.370) 15.827 5.658 ( 26.950 14.392 14.392) 33.772 5.853 ( 4.056 -13.220 -13.220) 19.131 6.313 ( 1.268 -1.592 -1.592) 2.584 6.358 ( 3.325 -1.731 -1.731) 4.129 6.588 ( 5.529 5.981 5.981) 10.105 6.724 ( 4.661 3.627 3.627) 6.931 6.827 ( -8.838 6.557 6.557) 12.810 6.856 ( 0.373 0.501 0.501) 0.801 7.111 ( 1.338 10.821 10.821) 15.362 7.338 ( 1.861 8.607 8.607) 12.313 7.526 ( 11.702 13.818 13.818) 22.778 8.299 ( 7.313 -8.754 -8.754) 14.379 9.403 ( -3.782 0.088 0.088) 3.784 9.985 ( 4.414 21.632 21.632) 30.908 11.162 ( 15.123 7.728 7.728) 18.659 11.885 ( -1.662 2.230 2.230) 3.565 11.926 ( -0.538 4.298 4.298) 6.103 12.626 ( 16.514 4.629 4.629) 17.764 15.324 ( -7.851 0.930 0.930) 7.960 ======================= Grid point 137 (26/56) ======================= q-point: (-0.50 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 2.98e-04 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| 3.405 ( 0.000 6.835 6.835) 9.666 3.572 ( 0.000 12.946 12.946) 18.308 4.236 ( 0.000 2.991 2.991) 4.230 4.281 ( 0.000 3.884 3.884) 5.493 5.428 ( -0.000 -11.641 -11.641) 16.463 5.899 ( 0.000 -14.236 -14.236) 20.133 6.144 ( 0.000 18.876 18.876) 26.694 6.197 ( -0.000 -6.149 -6.149) 8.697 6.392 ( -0.000 -2.197 -2.197) 3.108 6.649 ( 0.000 5.990 5.990) 8.471 6.684 ( -0.000 8.922 8.922) 12.618 6.781 ( -0.000 4.792 4.792) 6.778 6.850 ( 0.000 -0.778 -0.778) 1.101 7.130 ( 0.000 11.229 11.229) 15.880 7.362 ( 0.000 7.246 7.246) 10.247 7.662 ( 0.000 17.181 17.181) 24.297 8.358 ( 0.000 -12.965 -12.965) 18.335 9.361 ( 0.000 0.604 0.604) 0.854 10.040 ( 0.000 23.238 23.238) 32.863 11.324 ( 0.000 7.802 7.802) 11.033 11.867 ( 0.000 2.203 2.203) 3.116 11.918 ( 0.000 4.578 4.578) 6.474 12.807 ( 0.000 4.047 4.047) 5.723 15.236 ( 0.000 1.641 1.641) 2.321 ======================= Grid point 145 (27/56) ======================= q-point: ( 0.20 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 2.98e-04 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| 2.408 ( 22.282 22.282 12.000) 33.720 2.461 ( 24.732 24.732 8.952) 36.103 4.256 ( 35.335 35.335 20.714) 54.094 4.693 ( 2.129 2.129 0.488) 3.050 4.728 ( 4.385 4.385 -5.213) 8.102 5.462 ( 9.987 9.987 20.713) 25.070 5.584 ( -4.536 -4.536 -5.933) 8.738 5.973 ( -1.549 -1.549 2.441) 3.280 6.239 ( 5.815 5.815 -9.034) 12.217 6.405 ( 4.275 4.275 6.695) 9.021 6.598 ( 9.920 9.920 -4.229) 14.652 6.771 ( 7.050 7.050 3.808) 10.673 7.030 ( 5.728 5.728 5.244) 9.649 7.141 ( 7.099 7.099 2.369) 10.315 7.244 ( 1.547 1.547 7.100) 7.429 7.374 ( 8.297 8.297 17.462) 21.038 7.725 ( 17.594 17.594 1.882) 24.952 9.512 ( -3.534 -3.534 0.804) 5.062 10.162 ( 11.389 11.389 16.214) 22.854 10.526 ( 18.411 18.411 2.098) 26.122 11.832 ( 15.470 15.470 6.500) 22.823 11.988 ( 1.217 1.217 6.124) 6.362 12.121 ( 3.241 3.241 -0.901) 4.671 15.622 ( -5.180 -5.180 -1.671) 7.514 ======================= Grid point 146 (28/56) ======================= q-point: ( 0.30 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 2.98e-04 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| 2.901 ( 24.766 15.012 8.827) 30.276 2.993 ( 26.359 19.293 5.897) 33.193 4.613 ( -5.480 6.217 3.565) 9.022 4.796 ( 4.496 14.774 -3.784) 15.899 4.921 ( 15.413 -2.146 1.932) 15.681 5.511 ( -0.899 -7.783 -1.370) 7.953 5.663 ( 12.415 18.878 13.853) 26.503 6.052 ( 8.674 -7.830 2.517) 11.953 6.346 ( 4.357 4.435 -8.110) 10.219 6.528 ( 7.695 3.918 5.101) 10.029 6.757 ( 5.628 7.431 -8.469) 12.595 6.899 ( 4.644 6.823 1.835) 8.456 7.076 ( -0.433 10.683 5.543) 12.044 7.270 ( 2.111 5.902 10.471) 12.204 7.382 ( 12.490 7.337 11.625) 18.574 7.542 ( 8.848 10.121 11.561) 17.731 8.068 ( 13.183 8.050 2.504) 15.648 9.415 ( -5.483 -6.179 5.255) 9.791 10.378 ( 10.458 26.168 12.587) 30.864 10.977 ( 23.147 14.465 4.803) 27.714 11.921 ( -1.275 -0.574 5.958) 6.120 12.102 ( 1.221 11.509 1.017) 11.618 12.351 ( 20.769 7.559 4.389) 22.533 15.493 ( -7.081 -1.632 -0.424) 7.279 ======================= Grid point 147 (29/56) ======================= q-point: ( 0.40 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 2.98e-04 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| 3.378 ( 20.280 12.872 4.856) 24.507 3.513 ( 23.537 13.504 7.671) 28.199 4.403 ( -13.802 2.301 5.200) 14.927 4.728 ( -8.658 17.042 -6.240) 20.108 5.096 ( 4.178 -13.063 -4.191) 14.341 5.519 ( 0.814 -16.698 -4.187) 17.234 5.989 ( 13.737 7.236 -5.017) 16.317 6.279 ( 10.319 2.766 1.897) 10.850 6.428 ( 6.540 9.544 4.107) 12.277 6.697 ( 7.904 5.585 4.405) 10.633 6.845 ( 3.278 6.841 -3.995) 8.573 6.946 ( -0.639 7.906 1.443) 8.062 7.017 ( -4.937 11.112 6.268) 13.680 7.328 ( 2.928 9.374 12.683) 16.041 7.503 ( 1.068 9.451 20.060) 22.200 7.817 ( 15.512 8.292 1.694) 17.670 8.207 ( 0.239 3.332 1.467) 3.648 9.310 ( -4.134 -8.058 9.543) 13.156 10.582 ( 8.356 33.525 10.993) 36.258 11.389 ( 15.229 13.913 6.055) 21.497 11.892 ( -1.208 -0.241 5.804) 5.933 12.098 ( -0.675 10.461 1.002) 10.530 12.741 ( 14.906 5.966 3.699) 16.476 15.354 ( -5.721 1.935 0.963) 6.116 ======================= Grid point 148 (30/56) ======================= q-point: (-0.50 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 2.98e-04 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| 3.622 ( 0.000 13.421 2.646) 13.679 3.858 ( 0.000 13.690 10.785) 17.428 4.156 ( -0.000 -3.724 7.855) 8.693 4.597 ( 0.000 19.800 -10.625) 22.471 5.140 ( 0.000 -15.325 -5.103) 16.152 5.528 ( 0.000 -19.088 -4.337) 19.574 6.133 ( 0.000 -2.915 -16.642) 16.895 6.338 ( -0.000 -3.329 -10.924) 11.420 6.621 ( 0.000 24.483 21.206) 32.390 6.799 ( -0.000 9.485 4.669) 10.572 6.866 ( -0.000 9.830 9.833) 13.904 6.893 ( 0.000 5.310 0.074) 5.311 6.949 ( 0.000 9.920 0.416) 9.929 7.363 ( -0.000 10.364 12.789) 16.461 7.505 ( 0.000 8.053 17.072) 18.876 8.078 ( 0.000 20.287 12.045) 23.593 8.110 ( -0.000 -10.340 -9.322) 13.922 9.265 ( 0.000 -8.714 11.513) 14.439 10.675 ( 0.000 35.629 10.671) 37.193 11.551 ( 0.000 13.886 6.284) 15.242 11.879 ( 0.000 -0.002 5.560) 5.560 12.090 ( 0.000 10.352 1.399) 10.446 12.902 ( 0.000 4.457 3.055) 5.403 15.289 ( 0.000 3.610 1.631) 3.961 ======================= Grid point 157 (31/56) ======================= q-point: ( 0.30 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 2.98e-04 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| 3.240 ( 18.148 18.148 6.697) 26.525 3.423 ( 21.419 21.419 2.671) 30.408 4.689 ( -2.700 -2.700 0.143) 3.821 4.801 ( -2.346 -2.346 -2.372) 4.078 5.086 ( 7.657 7.657 -4.855) 11.868 5.310 ( -8.705 -8.705 -2.722) 12.608 5.892 ( -1.760 -1.760 -10.569) 10.858 6.173 ( 18.283 18.283 9.982) 27.716 6.454 ( 9.031 9.031 3.795) 13.324 6.649 ( 7.997 7.997 3.465) 11.828 6.889 ( 6.413 6.413 -5.999) 10.874 7.033 ( 5.534 5.534 0.802) 7.868 7.287 ( 6.156 6.156 7.041) 11.197 7.333 ( 2.424 2.424 8.264) 8.947 7.574 ( 10.766 10.766 4.233) 15.803 7.715 ( 7.105 7.105 20.618) 22.936 8.267 ( 9.253 9.253 5.978) 14.387 9.261 ( -8.318 -8.318 10.220) 15.583 10.896 ( 22.656 22.656 9.532) 33.429 11.334 ( 19.461 19.461 3.654) 27.764 11.904 ( -0.958 -0.958 6.292) 6.436 12.275 ( 3.977 3.977 -0.293) 5.632 12.579 ( 14.405 14.405 4.690) 20.905 15.449 ( -2.455 -2.455 0.282) 3.483 ======================= Grid point 158 (32/56) ======================= q-point: ( 0.40 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 2.98e-04 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| 3.633 ( 19.451 12.140 4.515) 23.369 3.827 ( 16.836 16.541 2.622) 23.748 4.466 ( -15.667 3.218 3.147) 16.300 4.820 ( 1.250 -12.907 -1.325) 13.035 5.103 ( -4.257 17.190 -13.036) 21.990 5.188 ( -3.349 -14.642 -1.863) 15.135 5.942 ( 6.109 -6.267 -16.236) 18.445 6.292 ( -1.952 -2.597 -16.943) 17.252 6.787 ( 14.910 17.615 14.897) 27.468 6.847 ( 11.489 9.519 5.612) 15.940 7.035 ( 7.037 13.190 5.145) 15.810 7.118 ( 3.409 8.063 0.604) 8.775 7.247 ( -4.737 10.697 6.215) 13.247 7.461 ( 5.333 2.736 9.821) 11.506 7.718 ( 1.516 10.031 18.523) 21.119 7.860 ( 7.180 0.596 3.064) 7.829 8.401 ( 3.616 10.916 9.165) 14.705 9.103 ( -6.185 -11.516 15.108) 19.978 11.272 ( 13.472 32.100 6.698) 35.451 11.704 ( 14.408 15.974 4.021) 21.884 11.886 ( -0.655 -0.284 6.232) 6.273 12.304 ( -0.070 8.553 0.627) 8.576 12.849 ( 10.141 4.043 3.013) 11.325 15.401 ( -1.971 2.552 1.241) 3.455 ======================= Grid point 159 (33/56) ======================= q-point: (-0.50 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 2.98e-04 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| 3.919 ( 0.000 14.734 -0.108) 14.734 4.117 ( 0.001 11.668 7.613) 13.932 4.120 ( -0.001 0.358 4.904) 4.917 4.830 ( -0.000 -14.413 -1.613) 14.503 5.035 ( 0.000 21.901 -16.550) 27.451 5.155 ( 0.000 -17.075 -1.708) 17.160 6.040 ( 0.000 -6.004 -19.645) 20.542 6.242 ( -0.000 -6.298 -17.413) 18.517 6.943 ( 0.000 10.302 1.988) 10.492 7.013 ( -0.000 8.836 2.886) 9.296 7.074 ( 0.000 9.463 2.929) 9.906 7.149 ( -0.000 9.201 2.757) 9.605 7.226 ( 0.000 24.298 23.907) 34.087 7.519 ( 0.000 4.444 9.644) 10.618 7.703 ( 0.000 10.798 23.338) 25.715 7.945 ( 0.000 -5.654 -5.691) 8.023 8.432 ( -0.000 13.645 11.153) 17.623 9.036 ( 0.000 -13.100 17.658) 21.987 11.418 ( -0.000 35.345 5.818) 35.821 11.849 ( 0.000 9.727 3.861) 10.465 11.889 ( 0.000 5.434 6.061) 8.140 12.300 ( 0.000 9.314 1.434) 9.424 12.956 ( 0.000 0.041 2.183) 2.183 15.379 ( -0.000 4.875 1.720) 5.169 ======================= Grid point 169 (34/56) ======================= q-point: ( 0.40 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 2.98e-04 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| 3.897 ( 13.818 13.818 3.576) 19.866 4.140 ( 12.511 12.511 0.777) 17.711 4.496 ( -5.441 -5.441 1.306) 7.804 4.570 ( -6.432 -6.432 1.933) 9.299 4.930 ( -9.258 -9.258 -1.058) 13.136 5.399 ( 8.956 8.956 -18.670) 22.560 5.848 ( -0.480 -0.480 -19.286) 19.298 6.192 ( -6.780 -6.780 -20.436) 22.574 7.023 ( 9.313 9.313 1.201) 13.226 7.067 ( 9.058 9.058 2.203) 12.998 7.216 ( 3.209 3.209 -0.913) 4.629 7.336 ( 5.271 5.271 10.674) 13.019 7.450 ( 1.009 1.009 4.116) 4.357 7.499 ( 14.371 14.371 19.758) 28.345 7.833 ( 2.034 2.034 0.937) 3.025 7.928 ( 3.333 3.333 25.607) 26.037 8.574 ( 5.657 5.657 10.111) 12.893 8.870 ( -10.066 -10.066 19.894) 24.462 11.822 ( 16.279 16.279 3.672) 23.313 11.893 ( 4.829 4.829 6.948) 9.742 12.005 ( 12.071 12.071 2.577) 17.265 12.422 ( 2.905 2.905 0.985) 4.224 12.892 ( 0.027 0.027 2.350) 2.350 15.450 ( 1.979 1.979 1.671) 3.259 ======================= Grid point 170 (35/56) ======================= q-point: (-0.50 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 2.98e-04 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| 4.171 ( 0.000 4.510 3.188) 5.523 4.202 ( -0.000 12.658 -0.291) 12.661 4.333 ( -0.000 8.762 4.212) 9.721 4.560 ( -0.000 -11.654 0.071) 11.654 4.831 ( 0.000 -14.304 -0.441) 14.311 5.464 ( 0.000 19.365 -20.636) 28.299 5.909 ( 0.000 -5.889 -21.093) 21.899 6.074 ( -0.000 -10.163 -20.789) 23.140 7.150 ( 0.000 9.730 -1.186) 9.802 7.195 ( -0.000 8.131 1.361) 8.244 7.226 ( 0.000 5.062 -2.771) 5.771 7.307 ( -0.000 5.665 5.149) 7.655 7.477 ( 0.000 -3.000 6.181) 6.871 7.724 ( -0.000 16.733 23.276) 28.666 7.878 ( 0.000 -0.312 2.598) 2.617 7.908 ( 0.000 8.044 27.247) 28.410 8.634 ( 0.000 6.173 10.629) 12.291 8.752 ( 0.000 -13.728 22.302) 26.188 11.869 ( 0.000 -0.107 5.681) 5.682 12.080 ( -0.000 28.317 3.609) 28.546 12.141 ( 0.000 10.537 1.854) 10.699 12.446 ( 0.000 4.546 2.193) 5.048 12.879 ( 0.000 -7.991 1.797) 8.190 15.472 ( 0.000 3.687 1.883) 4.140 ======================= Grid point 186 (36/56) ======================= q-point: (-0.50 -0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 2.98e-04 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| 4.262 ( 0.000 0.000 2.762) 2.762 4.396 ( -0.000 -0.000 0.451) 0.451 4.396 ( 0.000 0.000 0.451) 0.451 4.421 ( -0.000 -0.000 2.110) 2.110 4.630 ( 0.000 0.000 0.343) 0.343 5.794 ( 0.000 0.000 -22.125) 22.125 5.841 ( 0.000 0.000 -21.739) 21.739 5.841 ( 0.000 0.000 -21.739) 21.739 7.278 ( -0.000 -0.000 -4.048) 4.048 7.278 ( 0.000 0.000 -4.048) 4.048 7.333 ( -0.000 -0.000 -1.065) 1.065 7.367 ( 0.000 0.000 5.317) 5.317 7.367 ( 0.000 0.000 5.317) 5.317 7.821 ( 0.000 0.000 2.877) 2.877 7.996 ( 0.000 0.000 28.659) 28.659 7.996 ( 0.000 0.000 28.659) 28.659 8.566 ( 0.000 0.000 23.905) 23.905 8.695 ( 0.000 0.000 10.259) 10.259 11.868 ( 0.000 0.000 5.735) 5.735 12.258 ( 0.000 0.000 0.318) 0.318 12.489 ( -0.000 -0.000 3.041) 3.041 12.489 ( -0.000 -0.000 3.041) 3.041 12.683 ( 0.000 0.000 1.587) 1.587 15.513 ( 0.000 0.000 1.966) 1.966 ======================= Grid point 266 (37/56) ======================= q-point: ( 0.20 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 2.98e-04 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| 2.736 ( 18.336 18.336 18.336) 31.758 2.736 ( 18.336 18.336 18.336) 31.758 4.696 ( 0.594 0.594 0.594) 1.029 4.696 ( 0.594 0.594 0.594) 1.029 4.748 ( 23.023 23.023 23.023) 39.877 5.462 ( -5.311 -5.311 -5.311) 9.199 5.905 ( 19.780 19.780 19.780) 34.259 6.024 ( -3.161 -3.161 -3.161) 5.476 6.024 ( -3.161 -3.161 -3.161) 5.476 6.553 ( 3.975 3.975 3.975) 6.885 6.553 ( 3.975 3.975 3.975) 6.885 6.880 ( 6.088 6.088 6.088) 10.545 7.199 ( 7.274 7.274 7.274) 12.599 7.199 ( 7.274 7.274 7.274) 12.599 7.369 ( 4.653 4.653 4.653) 8.059 7.808 ( 14.036 14.036 14.036) 24.311 7.808 ( 14.036 14.036 14.036) 24.311 9.516 ( -0.648 -0.648 -0.648) 1.122 10.601 ( 15.375 15.375 15.375) 26.630 10.601 ( 15.375 15.375 15.375) 26.630 12.082 ( 15.782 15.782 15.782) 27.335 12.095 ( 1.846 1.846 1.846) 3.197 12.095 ( 1.846 1.846 1.846) 3.197 15.568 ( -3.561 -3.561 -3.561) 6.167 ======================= Grid point 267 (38/56) ======================= q-point: ( 0.30 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 2.98e-04 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| 3.149 ( 20.492 13.691 13.691) 28.193 3.168 ( 23.796 12.327 12.327) 29.499 4.643 ( -4.978 1.321 1.321) 5.317 4.764 ( 3.428 -1.881 -1.881) 4.339 5.031 ( 1.811 7.077 7.077) 10.171 5.382 ( -2.325 -7.825 -7.825) 11.308 5.835 ( -3.797 -1.259 -1.259) 4.193 6.066 ( 1.495 -9.605 -9.605) 13.666 6.393 ( 23.305 22.759 22.759) 39.738 6.646 ( 8.108 5.451 5.451) 11.188 6.694 ( 6.923 2.799 2.799) 7.975 6.985 ( 3.570 5.617 5.617) 8.709 7.236 ( 0.019 9.647 9.647) 13.643 7.463 ( 4.970 7.576 7.576) 11.810 7.488 ( 15.557 2.475 2.475) 15.946 7.914 ( 3.296 19.058 19.058) 27.153 8.199 ( 14.474 10.459 10.459) 20.696 9.487 ( -1.907 1.156 1.156) 2.512 10.755 ( 9.222 22.512 22.512) 33.146 11.135 ( 25.148 10.915 10.915) 29.508 12.055 ( -2.164 3.870 3.870) 5.885 12.144 ( 1.411 5.031 5.031) 7.253 12.484 ( 20.015 8.810 8.810) 23.576 15.480 ( -4.813 -0.797 -0.797) 4.943 ======================= Grid point 268 (39/56) ======================= q-point: ( 0.40 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 2.98e-04 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| 3.542 ( 16.700 10.361 10.361) 22.217 3.680 ( 25.246 8.643 8.643) 28.049 4.494 ( -8.682 2.501 2.501) 9.374 4.696 ( -13.954 4.083 4.083) 15.102 4.975 ( -0.276 -7.117 -7.117) 10.068 5.363 ( 0.023 -10.418 -10.418) 14.734 5.827 ( 0.967 -9.198 -9.198) 13.044 6.084 ( 0.370 -11.802 -11.802) 16.694 6.743 ( 9.658 9.754 9.754) 16.839 6.838 ( 6.822 3.991 3.991) 8.854 6.941 ( 18.404 23.307 23.307) 37.751 7.017 ( -0.572 5.250 5.250) 7.447 7.205 ( -2.171 10.957 10.957) 15.648 7.559 ( 3.784 8.931 8.931) 13.185 7.785 ( 12.056 -3.267 -3.267) 12.912 7.914 ( -3.228 18.804 18.804) 26.788 8.383 ( 3.930 13.986 13.986) 20.165 9.452 ( -1.282 2.961 2.961) 4.380 10.946 ( 8.157 23.871 23.871) 34.730 11.568 ( 15.600 11.099 11.099) 22.130 12.011 ( -1.933 3.749 3.749) 5.643 12.162 ( 0.575 6.450 6.450) 9.140 12.836 ( 12.893 5.057 5.057) 14.744 15.386 ( -3.817 2.245 2.245) 4.965 ======================= Grid point 269 (40/56) ======================= q-point: (-0.50 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 2.98e-04 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| 3.746 ( 0.000 8.940 8.940) 12.644 4.078 ( 0.000 9.966 9.966) 14.095 4.372 ( 0.000 3.262 3.262) 4.613 4.394 ( -0.000 1.593 1.593) 2.253 4.990 ( 0.000 -9.211 -9.211) 13.027 5.366 ( 0.000 -11.441 -11.441) 16.180 5.838 ( -0.000 -11.580 -11.580) 16.376 6.087 ( -0.000 -12.438 -12.438) 17.590 6.854 ( 0.000 6.051 6.051) 8.558 6.947 ( -0.000 5.006 5.006) 7.079 6.974 ( 0.000 4.524 4.524) 6.398 7.111 ( 0.000 10.714 10.714) 15.152 7.230 ( -0.000 30.236 30.236) 42.760 7.600 ( -0.000 9.212 9.212) 13.028 7.849 ( 0.000 16.621 16.621) 23.505 7.923 ( 0.000 -8.083 -8.083) 11.432 8.409 ( -0.000 18.102 18.102) 25.600 9.439 ( 0.000 3.875 3.875) 5.480 11.038 ( 0.000 24.352 24.352) 34.438 11.732 ( 0.000 10.859 10.859) 15.356 11.988 ( 0.000 3.495 3.495) 4.942 12.170 ( 0.000 7.343 7.343) 10.384 12.974 ( 0.000 3.252 3.252) 4.600 15.344 ( -0.000 3.701 3.701) 5.234 ======================= Grid point 278 (41/56) ======================= q-point: ( 0.30 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 2.98e-04 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| 3.431 ( 15.521 15.521 11.405) 24.736 3.508 ( 18.281 18.281 6.007) 26.542 4.686 ( -2.015 -2.015 -0.697) 2.934 4.700 ( -0.141 -0.141 -4.631) 4.635 5.102 ( -2.426 -2.426 2.749) 4.397 5.227 ( -6.829 -6.829 -5.234) 10.984 5.680 ( -8.736 -8.736 -8.848) 15.196 5.945 ( -3.023 -3.023 -19.576) 20.038 6.748 ( 6.906 6.906 5.982) 11.453 6.791 ( 8.614 8.614 6.245) 13.690 6.988 ( 26.923 26.923 25.580) 45.870 7.091 ( 4.089 4.089 3.937) 6.996 7.425 ( 4.743 4.743 6.800) 9.552 7.488 ( 3.085 3.085 6.614) 7.923 7.639 ( 7.695 7.695 2.121) 11.088 8.212 ( 9.089 9.089 25.203) 28.292 8.457 ( 12.892 12.892 11.551) 21.583 9.474 ( -1.785 -1.785 9.060) 9.405 11.194 ( 18.013 18.013 19.181) 31.888 11.448 ( 19.433 19.433 7.466) 28.479 12.069 ( -0.777 -0.777 8.922) 8.989 12.264 ( 4.489 4.489 -0.777) 6.396 12.710 ( 12.260 12.260 7.841) 19.029 15.461 ( -0.965 -0.965 0.930) 1.652 ======================= Grid point 279 (42/56) ======================= q-point: ( 0.40 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 2.98e-04 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| 3.765 ( 15.705 10.903 8.118) 20.771 3.892 ( 18.872 12.331 3.675) 22.841 4.531 ( -10.399 1.573 2.637) 10.842 4.753 ( 2.054 -5.352 -4.996) 7.604 4.902 ( -14.273 5.324 -5.490) 16.193 5.125 ( -3.082 -12.007 -4.391) 13.151 5.608 ( 0.724 -11.378 -15.085) 18.909 5.884 ( -3.069 -8.156 -21.137) 22.863 6.901 ( 7.332 7.520 4.615) 11.472 6.951 ( 7.208 6.685 2.952) 10.265 7.134 ( -0.211 5.586 2.644) 6.184 7.358 ( -1.646 10.942 9.962) 14.889 7.546 ( 18.899 20.563 24.655) 37.254 7.634 ( 7.697 1.680 8.905) 11.890 7.772 ( 4.974 3.257 -1.921) 6.248 8.279 ( -2.404 15.898 25.289) 29.968 8.669 ( 7.170 12.162 15.776) 21.171 9.439 ( -1.253 -3.403 15.419) 15.840 11.489 ( 10.932 26.887 14.513) 32.451 11.823 ( 14.041 13.164 7.396) 20.619 12.045 ( -1.301 0.635 8.301) 8.427 12.327 ( 2.245 7.848 1.831) 8.366 12.927 ( 7.747 3.294 4.225) 9.419 15.444 ( -0.644 3.211 2.994) 4.438 ======================= Grid point 280 (43/56) ======================= q-point: (-0.50 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 2.98e-04 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| 3.966 ( 0.000 11.944 4.363) 12.716 4.260 ( 0.003 8.007 6.039) 10.029 4.261 ( -0.003 -2.926 8.604) 9.088 4.693 ( -0.000 15.456 -14.617) 21.273 4.780 ( 0.000 -10.161 -3.676) 10.805 5.094 ( 0.000 -14.024 -4.363) 14.687 5.631 ( 0.000 -9.309 -18.979) 21.139 5.843 ( -0.000 -11.475 -19.749) 22.841 6.993 ( 0.000 7.320 3.316) 8.036 7.076 ( -0.000 7.222 3.590) 8.065 7.082 ( 0.000 5.498 1.300) 5.650 7.313 ( -0.000 8.544 8.688) 12.186 7.675 ( 0.000 -2.860 6.085) 6.723 7.816 ( 0.000 7.473 6.542) 9.931 7.865 ( -0.000 21.266 20.537) 29.564 8.194 ( 0.000 16.584 23.646) 28.882 8.743 ( -0.000 13.230 17.660) 22.066 9.427 ( 0.000 -4.291 18.048) 18.551 11.612 ( 0.000 29.697 13.402) 32.581 11.961 ( 0.000 9.176 6.704) 11.364 12.033 ( 0.000 3.041 6.795) 7.445 12.357 ( 0.000 9.435 4.599) 10.496 13.007 ( 0.000 -0.648 2.308) 2.397 15.437 ( -0.000 5.120 3.974) 6.482 ======================= Grid point 290 (44/56) ======================= q-point: ( 0.40 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 2.98e-04 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| 3.999 ( 12.094 12.094 6.119) 18.165 4.155 ( 11.873 11.873 0.642) 16.803 4.530 ( -4.859 -4.859 1.781) 7.099 4.601 ( -4.916 -4.916 0.608) 6.979 4.899 ( -8.327 -8.327 -1.940) 11.935 5.032 ( 2.902 2.902 -15.374) 15.913 5.432 ( -3.361 -3.361 -19.499) 20.070 5.722 ( -7.791 -7.791 -23.647) 26.088 7.057 ( 7.149 7.149 2.319) 10.373 7.086 ( 5.964 5.964 1.060) 8.501 7.221 ( 2.363 2.363 0.664) 3.407 7.498 ( -0.166 -0.166 6.261) 6.265 7.531 ( 0.268 0.268 3.953) 3.972 7.826 ( 1.387 1.387 -1.385) 2.401 8.072 ( 21.695 21.695 30.828) 43.493 8.512 ( 5.209 5.209 29.005) 29.925 8.857 ( 6.481 6.481 16.502) 18.876 9.348 ( -4.514 -4.514 24.199) 25.027 11.942 ( 12.878 12.878 7.689) 19.769 12.074 ( 5.174 5.174 10.281) 12.619 12.078 ( 10.072 10.072 4.206) 14.852 12.454 ( 4.628 4.628 2.094) 6.871 12.952 ( -0.987 -0.987 3.216) 3.506 15.507 ( 2.564 2.564 3.911) 5.334 ======================= Grid point 291 (45/56) ======================= q-point: (-0.50 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 2.98e-04 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| 4.216 ( 0.000 12.057 1.459) 12.145 4.261 ( 0.000 2.726 5.336) 5.992 4.408 ( -0.000 5.945 2.757) 6.553 4.559 ( -0.000 -9.920 -0.221) 9.922 4.815 ( 0.000 -12.728 -1.152) 12.780 5.029 ( 0.000 15.786 -19.772) 25.301 5.454 ( 0.000 -7.365 -21.609) 22.830 5.605 ( -0.000 -11.994 -22.997) 25.936 7.139 ( 0.000 6.370 0.460) 6.386 7.179 ( -0.000 3.512 -0.840) 3.611 7.224 ( 0.000 6.479 0.866) 6.536 7.450 ( -0.000 4.599 6.813) 8.220 7.569 ( 0.000 -5.484 3.607) 6.564 7.837 ( 0.000 -0.345 -1.728) 1.762 8.372 ( -0.000 20.792 31.842) 38.030 8.494 ( 0.000 11.544 28.232) 30.501 8.933 ( 0.000 5.353 17.460) 18.262 9.293 ( 0.000 -7.928 27.800) 28.908 12.015 ( -0.000 0.245 7.769) 7.773 12.188 ( 0.000 7.311 2.411) 7.698 12.192 ( -0.000 25.614 7.301) 26.634 12.517 ( 0.000 5.608 4.781) 7.369 12.923 ( -0.000 -7.916 2.242) 8.227 15.535 ( 0.000 3.916 4.330) 5.838 ======================= Grid point 307 (46/56) ======================= q-point: (-0.50 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 2.98e-04 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| 4.339 ( -0.000 -0.000 4.499) 4.499 4.408 ( 0.000 0.000 0.607) 0.607 4.408 ( 0.000 0.000 0.607) 0.607 4.455 ( -0.000 -0.000 0.729) 0.729 4.639 ( 0.000 0.000 0.550) 0.550 5.307 ( 0.000 0.000 -23.244) 23.244 5.369 ( -0.000 -0.000 -22.310) 22.310 5.369 ( -0.000 -0.000 -22.310) 22.310 7.216 ( -0.000 -0.000 -1.569) 1.569 7.216 ( 0.000 0.000 -1.569) 1.569 7.302 ( 0.000 0.000 -1.795) 1.795 7.498 ( 0.000 0.000 6.089) 6.089 7.498 ( 0.000 0.000 6.089) 6.089 7.826 ( 0.000 0.000 -1.785) 1.785 8.621 ( -0.000 -0.000 30.471) 30.471 8.621 ( 0.000 0.000 30.471) 30.471 8.981 ( 0.000 0.000 16.691) 16.691 9.178 ( 0.000 0.000 32.507) 32.507 12.016 ( 0.000 0.000 8.006) 8.006 12.267 ( 0.000 0.000 0.516) 0.516 12.576 ( -0.000 -0.000 5.212) 5.212 12.576 ( 0.000 0.000 5.212) 5.212 12.726 ( 0.000 0.000 2.505) 2.505 15.578 ( 0.000 0.000 4.495) 4.495 ======================= Grid point 399 (47/56) ======================= q-point: ( 0.30 0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 2.98e-04 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| 3.688 ( 12.550 12.550 12.550) 21.738 3.688 ( 12.550 12.550 12.550) 21.738 4.651 ( -1.613 -1.613 -1.613) 2.794 4.651 ( -1.613 -1.613 -1.613) 2.794 5.097 ( -5.100 -5.100 -5.100) 8.834 5.108 ( -5.855 -5.855 -5.855) 10.142 5.545 ( -10.793 -10.793 -10.793) 18.694 5.545 ( -10.793 -10.793 -10.793) 18.694 6.885 ( 6.278 6.278 6.278) 10.874 6.885 ( 6.278 6.278 6.278) 10.874 7.166 ( 2.806 2.806 2.806) 4.860 7.560 ( 3.039 3.039 3.039) 5.263 7.560 ( 3.039 3.039 3.039) 5.263 7.573 ( 23.893 23.893 23.893) 41.384 7.719 ( 9.456 9.456 9.456) 16.377 8.680 ( 14.006 14.006 14.006) 24.260 8.680 ( 14.006 14.006 14.006) 24.260 9.612 ( 4.703 4.703 4.703) 8.146 11.632 ( 15.893 15.893 15.893) 27.527 11.632 ( 15.893 15.893 15.893) 27.527 12.240 ( 2.860 2.860 2.860) 4.954 12.240 ( 2.860 2.860 2.860) 4.954 12.880 ( 7.937 7.937 7.937) 13.747 15.488 ( 1.612 1.612 1.612) 2.792 ======================= Grid point 400 (48/56) ======================= q-point: ( 0.40 0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 2.98e-04 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| 3.948 ( 11.280 9.049 9.049) 17.059 3.995 ( 17.734 7.133 7.133) 20.402 4.565 ( -5.230 0.852 0.852) 5.367 4.662 ( 0.615 -3.807 -3.807) 5.419 4.836 ( -18.612 -1.719 -1.719) 18.770 5.008 ( -3.524 -6.871 -6.871) 10.337 5.328 ( -4.735 -13.182 -13.182) 19.234 5.486 ( -1.652 -15.918 -15.918) 22.572 7.007 ( 5.681 5.468 5.468) 9.595 7.029 ( 6.518 4.566 4.566) 9.175 7.192 ( -0.439 2.710 2.710) 3.858 7.513 ( -3.225 5.966 5.966) 9.033 7.658 ( 3.363 -1.716 -1.716) 4.147 7.759 ( 3.360 1.283 1.283) 3.819 8.165 ( 22.926 28.116 28.116) 45.898 8.757 ( -1.782 20.342 20.342) 28.823 8.984 ( 9.965 13.422 13.422) 21.439 9.685 ( 2.600 8.271 8.271) 11.983 11.839 ( 9.276 18.030 18.030) 27.133 11.994 ( 11.691 8.788 8.788) 17.062 12.188 ( -3.231 5.381 5.381) 8.268 12.390 ( 7.529 4.390 4.390) 9.758 13.001 ( 3.384 2.390 2.390) 4.783 15.522 ( 1.450 4.359 4.359) 6.333 ======================= Grid point 401 (49/56) ======================= q-point: (-0.50 0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 2.98e-04 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| 4.087 ( -0.000 7.282 7.282) 10.299 4.366 ( 0.000 4.508 4.508) 6.376 4.434 ( -0.000 0.524 0.524) 0.741 4.488 ( 0.000 2.359 2.359) 3.336 4.686 ( 0.000 -5.543 -5.543) 7.839 4.971 ( 0.000 -7.732 -7.732) 10.934 5.286 ( -0.000 -14.320 -14.320) 20.252 5.470 ( -0.000 -16.276 -16.276) 23.018 7.076 ( 0.000 4.536 4.536) 6.415 7.129 ( -0.000 2.825 2.825) 3.995 7.156 ( 0.000 4.023 4.023) 5.689 7.470 ( 0.000 6.354 6.354) 8.985 7.693 ( 0.000 -3.111 -3.111) 4.400 7.793 ( -0.000 0.451 0.451) 0.638 8.487 ( -0.000 28.705 28.705) 40.595 8.655 ( 0.000 20.886 20.886) 29.537 9.086 ( -0.000 14.332 14.332) 20.268 9.714 ( 0.000 9.326 9.326) 13.189 11.959 ( 0.000 19.707 19.707) 27.870 12.104 ( 0.000 6.438 6.438) 9.105 12.134 ( 0.000 3.377 3.377) 4.776 12.491 ( 0.000 7.727 7.727) 10.928 13.029 ( 0.000 -0.791 -0.791) 1.118 15.538 ( 0.000 5.565 5.565) 7.870 ======================= Grid point 411 (50/56) ======================= q-point: ( 0.40 0.40 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 2.98e-04 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| 4.136 ( 9.455 9.455 6.879) 15.037 4.178 ( 9.877 9.877 2.154) 14.133 4.559 ( -3.389 -3.389 0.757) 4.853 4.591 ( -1.750 -1.750 -1.380) 2.834 4.791 ( -5.131 -5.131 -8.453) 11.140 4.854 ( -6.890 -6.890 -2.380) 10.031 5.089 ( -6.593 -6.593 -13.351) 16.285 5.261 ( -7.200 -7.200 -20.671) 23.042 7.115 ( 4.582 4.582 3.059) 7.166 7.122 ( 4.199 4.199 2.370) 6.394 7.232 ( 0.879 0.879 0.332) 1.287 7.602 ( -0.413 -0.413 3.796) 3.841 7.603 ( 0.353 0.353 2.879) 2.922 7.781 ( 0.599 0.599 -2.674) 2.805 8.677 ( 21.028 21.028 27.078) 40.220 9.055 ( 6.500 6.500 22.885) 24.662 9.196 ( 8.006 8.006 15.052) 18.835 9.790 ( 2.603 2.603 17.862) 18.237 12.110 ( 6.284 6.284 7.676) 11.744 12.164 ( 6.534 6.534 3.898) 10.029 12.305 ( 6.559 6.559 12.332) 15.432 12.508 ( 7.525 7.525 3.077) 11.078 13.005 ( -2.182 -2.182 1.417) 3.396 15.607 ( 3.454 3.454 5.535) 7.383 ======================= Grid point 412 (51/56) ======================= q-point: (-0.50 0.40 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 2.98e-04 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| 4.256 ( 0.000 8.985 2.422) 9.306 4.376 ( 0.000 -0.333 5.287) 5.298 4.448 ( -0.000 3.065 1.323) 3.338 4.546 ( -0.000 -6.219 -1.095) 6.315 4.700 ( -0.000 10.499 -11.643) 15.678 4.784 ( 0.000 -9.825 -1.890) 10.006 5.056 ( 0.000 -7.931 -16.831) 18.607 5.176 ( -0.000 -12.564 -18.208) 22.122 7.164 ( 0.000 3.575 1.727) 3.971 7.182 ( -0.000 2.035 0.854) 2.207 7.231 ( 0.000 2.955 -0.010) 2.955 7.569 ( 0.000 3.273 4.692) 5.721 7.629 ( 0.000 -2.462 2.176) 3.286 7.786 ( -0.000 -1.046 -2.886) 3.069 8.984 ( -0.000 18.606 26.506) 32.385 9.024 ( 0.000 14.248 22.811) 26.895 9.293 ( 0.000 5.531 16.232) 17.148 9.813 ( 0.000 1.088 21.685) 21.713 12.161 ( -0.000 0.807 6.000) 6.054 12.232 ( 0.000 4.334 1.735) 4.668 12.375 ( 0.000 19.614 10.316) 22.162 12.633 ( 0.000 5.322 6.075) 8.076 12.955 ( -0.000 -6.778 0.385) 6.789 15.645 ( 0.000 4.268 6.030) 7.387 ======================= Grid point 428 (52/56) ======================= q-point: (-0.50 -0.50 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 2.98e-04 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| 4.417 ( -0.000 -0.000 0.115) 0.115 4.417 ( 0.000 0.000 0.115) 0.115 4.434 ( 0.000 0.000 4.549) 4.549 4.446 ( -0.000 -0.000 -1.408) 1.408 4.651 ( 0.000 0.000 0.545) 0.545 4.890 ( 0.000 0.000 -16.792) 16.792 4.970 ( -0.000 -0.000 -15.892) 15.892 4.970 ( -0.000 -0.000 -15.892) 15.892 7.204 ( -0.000 -0.000 0.134) 0.134 7.204 ( 0.000 0.000 0.134) 0.134 7.263 ( 0.000 0.000 -1.894) 1.894 7.603 ( 0.000 0.000 4.078) 4.078 7.603 ( 0.000 0.000 4.078) 4.078 7.771 ( -0.000 -0.000 -3.226) 3.226 9.191 ( -0.000 -0.000 24.067) 24.067 9.191 ( 0.000 0.000 24.067) 24.067 9.332 ( 0.000 0.000 16.354) 16.354 9.810 ( 0.000 0.000 27.620) 27.620 12.168 ( 0.000 0.000 6.238) 6.238 12.278 ( 0.000 0.000 0.517) 0.517 12.690 ( 0.000 0.000 5.555) 5.555 12.690 ( 0.000 0.000 5.555) 5.555 12.778 ( -0.000 -0.000 2.281) 2.281 15.692 ( 0.000 0.000 6.227) 6.227 ======================= Grid point 532 (53/56) ======================= q-point: ( 0.40 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 2.98e-04 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| 4.264 ( 5.750 5.750 5.750) 9.960 4.264 ( 5.750 5.750 5.750) 9.960 4.560 ( -0.797 -0.797 -0.797) 1.381 4.560 ( -0.797 -0.797 -0.797) 1.381 4.645 ( -7.287 -7.287 -7.287) 12.622 4.792 ( -3.968 -3.968 -3.968) 6.873 4.906 ( -8.471 -8.471 -8.471) 14.672 4.906 ( -8.471 -8.471 -8.471) 14.672 7.173 ( 2.301 2.301 2.301) 3.986 7.173 ( 2.301 2.301 2.301) 3.986 7.234 ( -0.141 -0.141 -0.141) 0.245 7.646 ( 0.833 0.833 0.833) 1.443 7.646 ( 0.833 0.833 0.833) 1.443 7.737 ( -1.058 -1.058 -1.058) 1.832 9.151 ( 18.448 18.448 18.448) 31.953 9.421 ( 9.111 9.111 9.111) 15.781 9.421 ( 9.111 9.111 9.111) 15.781 10.063 ( 8.711 8.711 8.711) 15.089 12.227 ( 2.828 2.828 2.828) 4.899 12.227 ( 2.828 2.828 2.828) 4.899 12.570 ( 7.578 7.578 7.578) 13.125 12.570 ( 7.578 7.578 7.578) 13.125 12.992 ( -2.877 -2.877 -2.877) 4.983 15.714 ( 4.272 4.272 4.272) 7.399 ======================= Grid point 533 (54/56) ======================= q-point: (-0.50 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 2.98e-04 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| 4.319 ( -0.000 3.789 3.789) 5.358 4.426 ( 0.000 -1.070 -1.070) 1.513 4.462 ( -0.000 -0.315 -0.315) 0.446 4.551 ( 0.000 -0.991 -0.991) 1.401 4.559 ( 0.000 0.887 0.887) 1.254 4.736 ( 0.000 -3.695 -3.695) 5.225 4.783 ( -0.000 -8.139 -8.139) 11.510 4.873 ( -0.000 -11.195 -11.195) 15.832 7.198 ( 0.000 1.375 1.375) 1.945 7.202 ( -0.000 0.869 0.869) 1.229 7.229 ( 0.000 -0.068 -0.068) 0.096 7.641 ( 0.000 2.304 2.304) 3.258 7.659 ( 0.000 0.759 0.759) 1.073 7.731 ( -0.000 -2.110 -2.110) 2.984 9.408 ( -0.000 14.158 14.158) 20.022 9.419 ( 0.000 15.095 15.095) 21.348 9.549 ( 0.000 7.899 7.899) 11.171 10.152 ( 0.000 10.980 10.980) 15.528 12.248 ( 0.000 2.005 2.005) 2.835 12.262 ( 0.000 1.752 1.752) 2.478 12.598 ( 0.000 10.920 10.920) 15.444 12.743 ( 0.000 4.133 4.133) 5.845 12.924 ( -0.000 -3.618 -3.618) 5.117 15.761 ( 0.000 4.595 4.595) 6.498 ======================= Grid point 549 (55/56) ======================= q-point: (-0.50 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 2.98e-04 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| 4.408 ( 0.000 0.000 -0.928) 0.928 4.408 ( 0.000 0.000 -0.928) 0.928 4.411 ( -0.000 -0.000 -1.565) 1.565 4.513 ( 0.000 0.000 2.843) 2.843 4.630 ( 0.000 0.000 -8.471) 8.471 4.660 ( 0.000 0.000 0.334) 0.334 4.733 ( -0.000 -0.000 -7.180) 7.180 4.733 ( -0.000 -0.000 -7.180) 7.180 7.212 ( -0.000 -0.000 0.430) 0.430 7.212 ( 0.000 0.000 0.430) 0.430 7.230 ( 0.000 0.000 -1.227) 1.227 7.664 ( 0.000 0.000 1.945) 1.945 7.664 ( 0.000 0.000 1.945) 1.945 7.710 ( -0.000 -0.000 -2.366) 2.366 9.578 ( -0.000 -0.000 13.097) 13.097 9.578 ( 0.000 0.000 13.097) 13.097 9.610 ( 0.000 0.000 9.858) 9.858 10.263 ( 0.000 0.000 15.722) 15.722 12.261 ( 0.000 0.000 2.895) 2.895 12.287 ( 0.000 0.000 0.320) 0.320 12.788 ( 0.000 0.000 3.598) 3.598 12.788 ( 0.000 0.000 3.598) 3.598 12.814 ( -0.000 -0.000 1.197) 1.197 15.811 ( 0.000 0.000 4.725) 4.725 ======================= Grid point 735 (56/56) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 2.98e-04 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| 4.394 ( 0.000 0.000 0.000) 0.000 4.394 ( 0.000 0.000 0.000) 0.000 4.394 ( 0.000 0.000 0.000) 0.000 4.543 ( 0.000 0.000 0.000) 0.000 4.543 ( 0.000 0.000 0.000) 0.000 4.664 ( 0.000 0.000 0.000) 0.000 4.664 ( 0.000 0.000 0.000) 0.000 4.664 ( 0.000 0.000 0.000) 0.000 7.217 ( 0.000 0.000 0.000) 0.000 7.217 ( 0.000 0.000 0.000) 0.000 7.217 ( 0.000 0.000 0.000) 0.000 7.684 ( 0.000 0.000 0.000) 0.000 7.684 ( 0.000 0.000 0.000) 0.000 7.684 ( 0.000 0.000 0.000) 0.000 9.714 ( 0.000 0.000 0.000) 0.000 9.714 ( 0.000 0.000 0.000) 0.000 9.714 ( 0.000 0.000 0.000) 0.000 10.428 ( 0.000 0.000 0.000) 0.000 12.290 ( 0.000 0.000 0.000) 0.000 12.290 ( 0.000 0.000 0.000) 0.000 12.826 ( 0.000 0.000 0.000) 0.000 12.826 ( 0.000 0.000 0.000) 0.000 12.826 ( 0.000 0.000 0.000) 0.000 15.863 ( 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 3345.917 3345.917 3345.917 0.000 0.000 0.000 3/24000 20.0 3632.325 3632.325 3632.325 0.000 0.000 0.000 3/24000 30.0 974.184 974.184 974.184 0.000 0.000 0.000 3/24000 40.0 337.691 337.691 337.691 0.000 0.000 0.000 3/24000 50.0 163.648 163.648 163.648 0.000 0.000 0.000 3/24000 60.0 99.613 99.613 99.613 0.000 0.000 0.000 3/24000 70.0 69.697 69.697 69.697 0.000 0.000 0.000 3/24000 80.0 53.109 53.109 53.109 0.000 0.000 0.000 3/24000 90.0 42.763 42.763 42.763 0.000 0.000 0.000 3/24000 100.0 35.762 35.762 35.762 0.000 0.000 0.000 3/24000 110.0 30.740 30.740 30.740 0.000 0.000 0.000 3/24000 120.0 26.974 26.974 26.974 0.000 0.000 0.000 3/24000 130.0 24.052 24.052 24.052 0.000 0.000 0.000 3/24000 140.0 21.721 21.721 21.721 0.000 0.000 0.000 3/24000 150.0 19.819 19.819 19.819 0.000 0.000 0.000 3/24000 160.0 18.237 18.237 18.237 0.000 0.000 0.000 3/24000 170.0 16.900 16.900 16.900 0.000 0.000 0.000 3/24000 180.0 15.754 15.754 15.754 0.000 0.000 0.000 3/24000 190.0 14.762 14.762 14.762 0.000 0.000 0.000 3/24000 200.0 13.892 13.892 13.892 0.000 0.000 0.000 3/24000 210.0 13.125 13.125 13.125 0.000 0.000 0.000 3/24000 220.0 12.441 12.441 12.441 0.000 0.000 0.000 3/24000 230.0 11.828 11.828 11.828 0.000 0.000 0.000 3/24000 240.0 11.275 11.275 11.275 0.000 0.000 0.000 3/24000 250.0 10.774 10.774 10.774 0.000 0.000 0.000 3/24000 260.0 10.317 10.317 10.317 0.000 0.000 0.000 3/24000 270.0 9.899 9.899 9.899 0.000 0.000 0.000 3/24000 280.0 9.515 9.515 9.515 0.000 0.000 0.000 3/24000 290.0 9.160 9.160 9.160 0.000 0.000 0.000 3/24000 300.0 8.832 8.832 8.832 0.000 0.000 0.000 3/24000 310.0 8.527 8.527 8.527 0.000 0.000 0.000 3/24000 320.0 8.243 8.243 8.243 0.000 0.000 0.000 3/24000 330.0 7.978 7.978 7.978 0.000 0.000 0.000 3/24000 340.0 7.730 7.730 7.730 0.000 0.000 0.000 3/24000 350.0 7.498 7.498 7.498 0.000 0.000 0.000 3/24000 360.0 7.279 7.279 7.279 0.000 0.000 0.000 3/24000 370.0 7.073 7.073 7.073 0.000 0.000 0.000 3/24000 380.0 6.878 6.878 6.878 0.000 0.000 0.000 3/24000 390.0 6.695 6.695 6.695 0.000 0.000 0.000 3/24000 400.0 6.521 6.521 6.521 0.000 0.000 0.000 3/24000 410.0 6.356 6.356 6.356 0.000 0.000 0.000 3/24000 420.0 6.199 6.199 6.199 0.000 0.000 0.000 3/24000 430.0 6.050 6.050 6.050 0.000 0.000 0.000 3/24000 440.0 5.908 5.908 5.908 0.000 0.000 0.000 3/24000 450.0 5.773 5.773 5.773 0.000 0.000 0.000 3/24000 460.0 5.644 5.644 5.644 0.000 0.000 0.000 3/24000 470.0 5.521 5.521 5.521 0.000 0.000 0.000 3/24000 480.0 5.403 5.403 5.403 0.000 0.000 0.000 3/24000 490.0 5.290 5.290 5.290 0.000 0.000 0.000 3/24000 500.0 5.181 5.181 5.181 0.000 0.000 0.000 3/24000 510.0 5.077 5.077 5.077 0.000 0.000 0.000 3/24000 520.0 4.978 4.978 4.978 0.000 0.000 0.000 3/24000 530.0 4.882 4.882 4.882 0.000 0.000 0.000 3/24000 540.0 4.790 4.790 4.790 0.000 0.000 0.000 3/24000 550.0 4.701 4.701 4.701 0.000 0.000 0.000 3/24000 560.0 4.616 4.616 4.616 0.000 0.000 0.000 3/24000 570.0 4.533 4.533 4.533 0.000 0.000 0.000 3/24000 580.0 4.454 4.454 4.454 0.000 0.000 0.000 3/24000 590.0 4.377 4.377 4.377 0.000 0.000 0.000 3/24000 600.0 4.303 4.303 4.303 0.000 0.000 0.000 3/24000 610.0 4.232 4.232 4.232 0.000 0.000 0.000 3/24000 620.0 4.162 4.162 4.162 0.000 0.000 0.000 3/24000 630.0 4.095 4.095 4.095 0.000 0.000 0.000 3/24000 640.0 4.031 4.031 4.031 0.000 0.000 0.000 3/24000 650.0 3.968 3.968 3.968 0.000 0.000 0.000 3/24000 660.0 3.907 3.907 3.907 0.000 0.000 0.000 3/24000 670.0 3.848 3.848 3.848 0.000 0.000 0.000 3/24000 680.0 3.791 3.791 3.791 0.000 0.000 0.000 3/24000 690.0 3.735 3.735 3.735 0.000 0.000 0.000 3/24000 700.0 3.681 3.681 3.681 0.000 0.000 0.000 3/24000 710.0 3.629 3.629 3.629 0.000 0.000 0.000 3/24000 720.0 3.578 3.578 3.578 0.000 0.000 0.000 3/24000 730.0 3.529 3.529 3.529 0.000 0.000 0.000 3/24000 740.0 3.481 3.481 3.481 0.000 0.000 0.000 3/24000 750.0 3.434 3.434 3.434 0.000 0.000 0.000 3/24000 760.0 3.388 3.388 3.388 0.000 0.000 0.000 3/24000 770.0 3.344 3.344 3.344 0.000 0.000 0.000 3/24000 780.0 3.301 3.301 3.301 0.000 0.000 0.000 3/24000 790.0 3.259 3.259 3.259 0.000 0.000 0.000 3/24000 800.0 3.218 3.218 3.218 0.000 0.000 0.000 3/24000 810.0 3.178 3.178 3.178 0.000 0.000 0.000 3/24000 820.0 3.139 3.139 3.139 0.000 0.000 0.000 3/24000 830.0 3.101 3.101 3.101 0.000 0.000 0.000 3/24000 840.0 3.063 3.063 3.063 0.000 0.000 0.000 3/24000 850.0 3.027 3.027 3.027 0.000 0.000 0.000 3/24000 860.0 2.992 2.992 2.992 0.000 0.000 0.000 3/24000 870.0 2.957 2.957 2.957 0.000 0.000 0.000 3/24000 880.0 2.923 2.923 2.923 0.000 0.000 0.000 3/24000 890.0 2.890 2.890 2.890 0.000 0.000 0.000 3/24000 900.0 2.858 2.858 2.858 0.000 0.000 0.000 3/24000 910.0 2.827 2.827 2.827 0.000 0.000 0.000 3/24000 920.0 2.796 2.796 2.796 0.000 0.000 0.000 3/24000 930.0 2.765 2.765 2.765 0.000 0.000 0.000 3/24000 940.0 2.736 2.736 2.736 0.000 0.000 0.000 3/24000 950.0 2.707 2.707 2.707 0.000 0.000 0.000 3/24000 960.0 2.679 2.679 2.679 0.000 0.000 0.000 3/24000 970.0 2.651 2.651 2.651 0.000 0.000 0.000 3/24000 980.0 2.624 2.624 2.624 0.000 0.000 0.000 3/24000 990.0 2.597 2.597 2.597 0.000 0.000 0.000 3/24000 1000.0 2.571 2.571 2.571 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 04:44:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|