----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:16:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-43m (215) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.846466859999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.846466859999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.846466859999999 Atomic positions (fractional): *1 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 2 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546 3 Cu 0.00000000000000 0.00000000000000 0.50000000000000 63.546 *4 Te 0.26164615840398 0.73835384159602 0.73835384159602 127.600 5 Te 0.26164615840398 0.26164615840398 0.26164615840398 127.600 6 Te 0.73835384159602 0.26164615840398 0.73835384159602 127.600 7 Te 0.73835384159602 0.73835384159602 0.26164615840398 127.600 *8 Ta 0.00000000000000 0.00000000000000 0.00000000000000 180.948 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.846466859999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.846466859999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.846466859999999 Atomic positions (fractional): *1 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 > 1 2 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546 > 2 3 Cu 0.00000000000000 0.00000000000000 0.50000000000000 63.546 > 3 *4 Te 0.26164615840398 0.73835384159602 0.73835384159602 127.600 > 4 5 Te 0.26164615840398 0.26164615840398 0.26164615840398 127.600 > 5 6 Te 0.73835384159602 0.26164615840398 0.73835384159602 127.600 > 6 7 Te 0.73835384159602 0.73835384159602 0.26164615840398 127.600 > 7 *8 Ta 0.00000000000000 0.00000000000000 0.00000000000000 180.948 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.692933719999997 0.000000000000000 0.000000000000000 b 0.000000000000000 11.692933719999997 0.000000000000000 c 0.000000000000000 0.000000000000000 11.692933719999997 Atomic positions (fractional): *1 Cu 0.00000000000000 0.25000000000000 0.00000000000000 63.546 > 1 2 Cu 0.50000000000000 0.25000000000000 0.00000000000000 63.546 > 1 3 Cu 0.00000000000000 0.75000000000000 0.00000000000000 63.546 > 1 4 Cu 0.50000000000000 0.75000000000000 0.00000000000000 63.546 > 1 5 Cu 0.00000000000000 0.25000000000000 0.50000000000000 63.546 > 1 6 Cu 0.50000000000000 0.25000000000000 0.50000000000000 63.546 > 1 7 Cu 0.00000000000000 0.75000000000000 0.50000000000000 63.546 > 1 8 Cu 0.50000000000000 0.75000000000000 0.50000000000000 63.546 > 1 9 Cu 0.25000000000000 0.00000000000000 0.00000000000000 63.546 > 2 10 Cu 0.75000000000000 0.00000000000000 0.00000000000000 63.546 > 2 11 Cu 0.25000000000000 0.50000000000000 0.00000000000000 63.546 > 2 12 Cu 0.75000000000000 0.50000000000000 0.00000000000000 63.546 > 2 13 Cu 0.25000000000000 0.00000000000000 0.50000000000000 63.546 > 2 14 Cu 0.75000000000000 0.00000000000000 0.50000000000000 63.546 > 2 15 Cu 0.25000000000000 0.50000000000000 0.50000000000000 63.546 > 2 16 Cu 0.75000000000000 0.50000000000000 0.50000000000000 63.546 > 2 17 Cu 0.00000000000000 0.00000000000000 0.25000000000000 63.546 > 3 18 Cu 0.50000000000000 0.00000000000000 0.25000000000000 63.546 > 3 19 Cu 0.00000000000000 0.50000000000000 0.25000000000000 63.546 > 3 20 Cu 0.50000000000000 0.50000000000000 0.25000000000000 63.546 > 3 21 Cu 0.00000000000000 0.00000000000000 0.75000000000000 63.546 > 3 22 Cu 0.50000000000000 0.00000000000000 0.75000000000000 63.546 > 3 23 Cu 0.00000000000000 0.50000000000000 0.75000000000000 63.546 > 3 24 Cu 0.50000000000000 0.50000000000000 0.75000000000000 63.546 > 3 *25 Te 0.13082307920199 0.36917692079801 0.36917692079801 127.600 > 4 26 Te 0.63082307920199 0.36917692079801 0.36917692079801 127.600 > 4 27 Te 0.13082307920199 0.86917692079801 0.36917692079801 127.600 > 4 28 Te 0.63082307920199 0.86917692079801 0.36917692079801 127.600 > 4 29 Te 0.13082307920199 0.36917692079801 0.86917692079801 127.600 > 4 30 Te 0.63082307920199 0.36917692079801 0.86917692079801 127.600 > 4 31 Te 0.13082307920199 0.86917692079801 0.86917692079801 127.600 > 4 32 Te 0.63082307920199 0.86917692079801 0.86917692079801 127.600 > 4 33 Te 0.13082307920199 0.13082307920199 0.13082307920199 127.600 > 5 34 Te 0.63082307920199 0.13082307920199 0.13082307920199 127.600 > 5 35 Te 0.13082307920199 0.63082307920199 0.13082307920199 127.600 > 5 36 Te 0.63082307920199 0.63082307920199 0.13082307920199 127.600 > 5 37 Te 0.13082307920199 0.13082307920199 0.63082307920199 127.600 > 5 38 Te 0.63082307920199 0.13082307920199 0.63082307920199 127.600 > 5 39 Te 0.13082307920199 0.63082307920199 0.63082307920199 127.600 > 5 40 Te 0.63082307920199 0.63082307920199 0.63082307920199 127.600 > 5 41 Te 0.36917692079801 0.13082307920199 0.36917692079801 127.600 > 6 42 Te 0.86917692079801 0.13082307920199 0.36917692079801 127.600 > 6 43 Te 0.36917692079801 0.63082307920199 0.36917692079801 127.600 > 6 44 Te 0.86917692079801 0.63082307920199 0.36917692079801 127.600 > 6 45 Te 0.36917692079801 0.13082307920199 0.86917692079801 127.600 > 6 46 Te 0.86917692079801 0.13082307920199 0.86917692079801 127.600 > 6 47 Te 0.36917692079801 0.63082307920199 0.86917692079801 127.600 > 6 48 Te 0.86917692079801 0.63082307920199 0.86917692079801 127.600 > 6 49 Te 0.36917692079801 0.36917692079801 0.13082307920199 127.600 > 7 50 Te 0.86917692079801 0.36917692079801 0.13082307920199 127.600 > 7 51 Te 0.36917692079801 0.86917692079801 0.13082307920199 127.600 > 7 52 Te 0.86917692079801 0.86917692079801 0.13082307920199 127.600 > 7 53 Te 0.36917692079801 0.36917692079801 0.63082307920199 127.600 > 7 54 Te 0.86917692079801 0.36917692079801 0.63082307920199 127.600 > 7 55 Te 0.36917692079801 0.86917692079801 0.63082307920199 127.600 > 7 56 Te 0.86917692079801 0.86917692079801 0.63082307920199 127.600 > 7 *57 Ta 0.00000000000000 0.00000000000000 0.00000000000000 180.948 > 8 58 Ta 0.50000000000000 0.00000000000000 0.00000000000000 180.948 > 8 59 Ta 0.00000000000000 0.50000000000000 0.00000000000000 180.948 > 8 60 Ta 0.50000000000000 0.50000000000000 0.00000000000000 180.948 > 8 61 Ta 0.00000000000000 0.00000000000000 0.50000000000000 180.948 > 8 62 Ta 0.50000000000000 0.00000000000000 0.50000000000000 180.948 > 8 63 Ta 0.00000000000000 0.50000000000000 0.50000000000000 180.948 > 8 64 Ta 0.50000000000000 0.50000000000000 0.50000000000000 180.948 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.6148397 0.0000000 0.0000000 0.0000000 10.6148397 0.0000000 0.0000000 0.0000000 10.6148397 -------------------------- Born effective charges -------------------------- 1 Cu 0.1501223 0.0000000 0.0000000 0.0000000 0.3912830 0.0000000 0.0000000 0.0000000 0.1501223 2 Cu 0.3912830 0.0000000 0.0000000 0.0000000 0.1501223 0.0000000 0.0000000 0.0000000 0.1501223 3 Cu 0.1501223 0.0000000 0.0000000 0.0000000 0.1501223 0.0000000 0.0000000 0.0000000 0.3912830 4 Te -0.4079173 0.5552334 0.5552334 0.5552334 -0.4079173 -0.5552334 0.5552334 -0.5552334 -0.4079173 5 Te -0.4079173 -0.5552334 -0.5552334 -0.5552334 -0.4079173 -0.5552334 -0.5552334 -0.5552334 -0.4079173 6 Te -0.4079173 0.5552334 -0.5552334 0.5552334 -0.4079173 0.5552334 -0.5552334 0.5552334 -0.4079173 7 Te -0.4079173 -0.5552334 0.5552334 -0.5552334 -0.4079173 0.5552334 0.5552334 0.5552334 -0.4079173 8 Ta 0.9401416 0.0000000 0.0000000 0.0000000 0.9401416 0.0000000 0.0000000 0.0000000 0.9401416 ---------------------------------------------------------------------------- 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: 135 Number of blocks in projector: 135 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 71 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 64 Use standard eigh solver. Tree of FC basis block matrices: - (135, 130), data: False |-- (64, 63), data: True |-- (71, 67), data: True ----- Solver_atoms: 1 -- 64 / 64 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 80 / 80 - Time: 0.036 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.038 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) 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: 135 Number of blocks in projector: 135 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 71 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 64 Use standard eigh solver. Tree of FC basis block matrices: - (135, 130), data: False |-- (64, 63), data: True |-- (71, 67), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:16:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:16:51]------------------------- 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: P-43m (215) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.846466859999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.846466859999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.846466859999999 Atomic positions (fractional): 1 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 2 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546 3 Cu 0.00000000000000 0.00000000000000 0.50000000000000 63.546 4 Te 0.26164615840398 0.73835384159602 0.73835384159602 127.600 5 Te 0.26164615840398 0.26164615840398 0.26164615840398 127.600 6 Te 0.73835384159602 0.26164615840398 0.73835384159602 127.600 7 Te 0.73835384159602 0.73835384159602 0.26164615840398 127.600 8 Ta 0.00000000000000 0.00000000000000 0.00000000000000 180.948 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.692933719999997 0.000000000000000 0.000000000000000 b 0.000000000000000 11.692933719999997 0.000000000000000 c 0.000000000000000 0.000000000000000 11.692933719999997 Atomic positions (fractional): 1 Cu 0.00000000000000 0.25000000000000 0.00000000000000 63.546 > 1 2 Cu 0.50000000000000 0.25000000000000 0.00000000000000 63.546 > 1 3 Cu 0.00000000000000 0.75000000000000 0.00000000000000 63.546 > 1 4 Cu 0.50000000000000 0.75000000000000 0.00000000000000 63.546 > 1 5 Cu 0.00000000000000 0.25000000000000 0.50000000000000 63.546 > 1 6 Cu 0.50000000000000 0.25000000000000 0.50000000000000 63.546 > 1 7 Cu 0.00000000000000 0.75000000000000 0.50000000000000 63.546 > 1 8 Cu 0.50000000000000 0.75000000000000 0.50000000000000 63.546 > 1 9 Cu 0.25000000000000 0.00000000000000 0.00000000000000 63.546 > 9 10 Cu 0.75000000000000 0.00000000000000 0.00000000000000 63.546 > 9 11 Cu 0.25000000000000 0.50000000000000 0.00000000000000 63.546 > 9 12 Cu 0.75000000000000 0.50000000000000 0.00000000000000 63.546 > 9 13 Cu 0.25000000000000 0.00000000000000 0.50000000000000 63.546 > 9 14 Cu 0.75000000000000 0.00000000000000 0.50000000000000 63.546 > 9 15 Cu 0.25000000000000 0.50000000000000 0.50000000000000 63.546 > 9 16 Cu 0.75000000000000 0.50000000000000 0.50000000000000 63.546 > 9 17 Cu 0.00000000000000 0.00000000000000 0.25000000000000 63.546 > 17 18 Cu 0.50000000000000 0.00000000000000 0.25000000000000 63.546 > 17 19 Cu 0.00000000000000 0.50000000000000 0.25000000000000 63.546 > 17 20 Cu 0.50000000000000 0.50000000000000 0.25000000000000 63.546 > 17 21 Cu 0.00000000000000 0.00000000000000 0.75000000000000 63.546 > 17 22 Cu 0.50000000000000 0.00000000000000 0.75000000000000 63.546 > 17 23 Cu 0.00000000000000 0.50000000000000 0.75000000000000 63.546 > 17 24 Cu 0.50000000000000 0.50000000000000 0.75000000000000 63.546 > 17 25 Te 0.13082307920199 0.36917692079801 0.36917692079801 127.600 > 25 26 Te 0.63082307920199 0.36917692079801 0.36917692079801 127.600 > 25 27 Te 0.13082307920199 0.86917692079801 0.36917692079801 127.600 > 25 28 Te 0.63082307920199 0.86917692079801 0.36917692079801 127.600 > 25 29 Te 0.13082307920199 0.36917692079801 0.86917692079801 127.600 > 25 30 Te 0.63082307920199 0.36917692079801 0.86917692079801 127.600 > 25 31 Te 0.13082307920199 0.86917692079801 0.86917692079801 127.600 > 25 32 Te 0.63082307920199 0.86917692079801 0.86917692079801 127.600 > 25 33 Te 0.13082307920199 0.13082307920199 0.13082307920199 127.600 > 33 34 Te 0.63082307920199 0.13082307920199 0.13082307920199 127.600 > 33 35 Te 0.13082307920199 0.63082307920199 0.13082307920199 127.600 > 33 36 Te 0.63082307920199 0.63082307920199 0.13082307920199 127.600 > 33 37 Te 0.13082307920199 0.13082307920199 0.63082307920199 127.600 > 33 38 Te 0.63082307920199 0.13082307920199 0.63082307920199 127.600 > 33 39 Te 0.13082307920199 0.63082307920199 0.63082307920199 127.600 > 33 40 Te 0.63082307920199 0.63082307920199 0.63082307920199 127.600 > 33 41 Te 0.36917692079801 0.13082307920199 0.36917692079801 127.600 > 41 42 Te 0.86917692079801 0.13082307920199 0.36917692079801 127.600 > 41 43 Te 0.36917692079801 0.63082307920199 0.36917692079801 127.600 > 41 44 Te 0.86917692079801 0.63082307920199 0.36917692079801 127.600 > 41 45 Te 0.36917692079801 0.13082307920199 0.86917692079801 127.600 > 41 46 Te 0.86917692079801 0.13082307920199 0.86917692079801 127.600 > 41 47 Te 0.36917692079801 0.63082307920199 0.86917692079801 127.600 > 41 48 Te 0.86917692079801 0.63082307920199 0.86917692079801 127.600 > 41 49 Te 0.36917692079801 0.36917692079801 0.13082307920199 127.600 > 49 50 Te 0.86917692079801 0.36917692079801 0.13082307920199 127.600 > 49 51 Te 0.36917692079801 0.86917692079801 0.13082307920199 127.600 > 49 52 Te 0.86917692079801 0.86917692079801 0.13082307920199 127.600 > 49 53 Te 0.36917692079801 0.36917692079801 0.63082307920199 127.600 > 49 54 Te 0.86917692079801 0.36917692079801 0.63082307920199 127.600 > 49 55 Te 0.36917692079801 0.86917692079801 0.63082307920199 127.600 > 49 56 Te 0.86917692079801 0.86917692079801 0.63082307920199 127.600 > 49 57 Ta 0.00000000000000 0.00000000000000 0.00000000000000 180.948 > 57 58 Ta 0.50000000000000 0.00000000000000 0.00000000000000 180.948 > 57 59 Ta 0.00000000000000 0.50000000000000 0.00000000000000 180.948 > 57 60 Ta 0.50000000000000 0.50000000000000 0.00000000000000 180.948 > 57 61 Ta 0.00000000000000 0.00000000000000 0.50000000000000 180.948 > 57 62 Ta 0.50000000000000 0.00000000000000 0.50000000000000 180.948 > 57 63 Ta 0.00000000000000 0.50000000000000 0.50000000000000 180.948 > 57 64 Ta 0.50000000000000 0.50000000000000 0.50000000000000 180.948 > 57 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.6148397 0.0000000 0.0000000 0.0000000 10.6148397 0.0000000 0.0000000 0.0000000 10.6148397 -------------------------- Born effective charges -------------------------- 1 Cu 0.1501223 0.0000000 0.0000000 0.0000000 0.3912830 0.0000000 0.0000000 0.0000000 0.1501223 2 Cu 0.3912830 0.0000000 0.0000000 0.0000000 0.1501223 0.0000000 0.0000000 0.0000000 0.1501223 3 Cu 0.1501223 0.0000000 0.0000000 0.0000000 0.1501223 0.0000000 0.0000000 0.0000000 0.3912830 4 Te -0.4079173 0.5552334 0.5552334 0.5552334 -0.4079173 -0.5552334 0.5552334 -0.5552334 -0.4079173 5 Te -0.4079173 -0.5552334 -0.5552334 -0.5552334 -0.4079173 -0.5552334 -0.5552334 -0.5552334 -0.4079173 6 Te -0.4079173 0.5552334 -0.5552334 0.5552334 -0.4079173 0.5552334 -0.5552334 0.5552334 -0.4079173 7 Te -0.4079173 -0.5552334 0.5552334 -0.5552334 -0.4079173 0.5552334 0.5552334 0.5552334 -0.4079173 8 Ta 0.9401416 0.0000000 0.0000000 0.0000000 0.9401416 0.0000000 0.0000000 0.0000000 0.9401416 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 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: -0.00000015 (xyz) -0.00000015 (xyz) -0.00000015 (xzy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:16:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:16:53]------------------------- 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: P-43m (215) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.846466859999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.846466859999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.846466859999999 Atomic positions (fractional): 1 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 2 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546 3 Cu 0.00000000000000 0.00000000000000 0.50000000000000 63.546 4 Te 0.26164615840398 0.73835384159602 0.73835384159602 127.600 5 Te 0.26164615840398 0.26164615840398 0.26164615840398 127.600 6 Te 0.73835384159602 0.26164615840398 0.73835384159602 127.600 7 Te 0.73835384159602 0.73835384159602 0.26164615840398 127.600 8 Ta 0.00000000000000 0.00000000000000 0.00000000000000 180.948 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.692933719999997 0.000000000000000 0.000000000000000 b 0.000000000000000 11.692933719999997 0.000000000000000 c 0.000000000000000 0.000000000000000 11.692933719999997 Atomic positions (fractional): 1 Cu 0.00000000000000 0.25000000000000 0.00000000000000 63.546 > 1 2 Cu 0.50000000000000 0.25000000000000 0.00000000000000 63.546 > 1 3 Cu 0.00000000000000 0.75000000000000 0.00000000000000 63.546 > 1 4 Cu 0.50000000000000 0.75000000000000 0.00000000000000 63.546 > 1 5 Cu 0.00000000000000 0.25000000000000 0.50000000000000 63.546 > 1 6 Cu 0.50000000000000 0.25000000000000 0.50000000000000 63.546 > 1 7 Cu 0.00000000000000 0.75000000000000 0.50000000000000 63.546 > 1 8 Cu 0.50000000000000 0.75000000000000 0.50000000000000 63.546 > 1 9 Cu 0.25000000000000 0.00000000000000 0.00000000000000 63.546 > 9 10 Cu 0.75000000000000 0.00000000000000 0.00000000000000 63.546 > 9 11 Cu 0.25000000000000 0.50000000000000 0.00000000000000 63.546 > 9 12 Cu 0.75000000000000 0.50000000000000 0.00000000000000 63.546 > 9 13 Cu 0.25000000000000 0.00000000000000 0.50000000000000 63.546 > 9 14 Cu 0.75000000000000 0.00000000000000 0.50000000000000 63.546 > 9 15 Cu 0.25000000000000 0.50000000000000 0.50000000000000 63.546 > 9 16 Cu 0.75000000000000 0.50000000000000 0.50000000000000 63.546 > 9 17 Cu 0.00000000000000 0.00000000000000 0.25000000000000 63.546 > 17 18 Cu 0.50000000000000 0.00000000000000 0.25000000000000 63.546 > 17 19 Cu 0.00000000000000 0.50000000000000 0.25000000000000 63.546 > 17 20 Cu 0.50000000000000 0.50000000000000 0.25000000000000 63.546 > 17 21 Cu 0.00000000000000 0.00000000000000 0.75000000000000 63.546 > 17 22 Cu 0.50000000000000 0.00000000000000 0.75000000000000 63.546 > 17 23 Cu 0.00000000000000 0.50000000000000 0.75000000000000 63.546 > 17 24 Cu 0.50000000000000 0.50000000000000 0.75000000000000 63.546 > 17 25 Te 0.13082307920199 0.36917692079801 0.36917692079801 127.600 > 25 26 Te 0.63082307920199 0.36917692079801 0.36917692079801 127.600 > 25 27 Te 0.13082307920199 0.86917692079801 0.36917692079801 127.600 > 25 28 Te 0.63082307920199 0.86917692079801 0.36917692079801 127.600 > 25 29 Te 0.13082307920199 0.36917692079801 0.86917692079801 127.600 > 25 30 Te 0.63082307920199 0.36917692079801 0.86917692079801 127.600 > 25 31 Te 0.13082307920199 0.86917692079801 0.86917692079801 127.600 > 25 32 Te 0.63082307920199 0.86917692079801 0.86917692079801 127.600 > 25 33 Te 0.13082307920199 0.13082307920199 0.13082307920199 127.600 > 33 34 Te 0.63082307920199 0.13082307920199 0.13082307920199 127.600 > 33 35 Te 0.13082307920199 0.63082307920199 0.13082307920199 127.600 > 33 36 Te 0.63082307920199 0.63082307920199 0.13082307920199 127.600 > 33 37 Te 0.13082307920199 0.13082307920199 0.63082307920199 127.600 > 33 38 Te 0.63082307920199 0.13082307920199 0.63082307920199 127.600 > 33 39 Te 0.13082307920199 0.63082307920199 0.63082307920199 127.600 > 33 40 Te 0.63082307920199 0.63082307920199 0.63082307920199 127.600 > 33 41 Te 0.36917692079801 0.13082307920199 0.36917692079801 127.600 > 41 42 Te 0.86917692079801 0.13082307920199 0.36917692079801 127.600 > 41 43 Te 0.36917692079801 0.63082307920199 0.36917692079801 127.600 > 41 44 Te 0.86917692079801 0.63082307920199 0.36917692079801 127.600 > 41 45 Te 0.36917692079801 0.13082307920199 0.86917692079801 127.600 > 41 46 Te 0.86917692079801 0.13082307920199 0.86917692079801 127.600 > 41 47 Te 0.36917692079801 0.63082307920199 0.86917692079801 127.600 > 41 48 Te 0.86917692079801 0.63082307920199 0.86917692079801 127.600 > 41 49 Te 0.36917692079801 0.36917692079801 0.13082307920199 127.600 > 49 50 Te 0.86917692079801 0.36917692079801 0.13082307920199 127.600 > 49 51 Te 0.36917692079801 0.86917692079801 0.13082307920199 127.600 > 49 52 Te 0.86917692079801 0.86917692079801 0.13082307920199 127.600 > 49 53 Te 0.36917692079801 0.36917692079801 0.63082307920199 127.600 > 49 54 Te 0.86917692079801 0.36917692079801 0.63082307920199 127.600 > 49 55 Te 0.36917692079801 0.86917692079801 0.63082307920199 127.600 > 49 56 Te 0.86917692079801 0.86917692079801 0.63082307920199 127.600 > 49 57 Ta 0.00000000000000 0.00000000000000 0.00000000000000 180.948 > 57 58 Ta 0.50000000000000 0.00000000000000 0.00000000000000 180.948 > 57 59 Ta 0.00000000000000 0.50000000000000 0.00000000000000 180.948 > 57 60 Ta 0.50000000000000 0.50000000000000 0.00000000000000 180.948 > 57 61 Ta 0.00000000000000 0.00000000000000 0.50000000000000 180.948 > 57 62 Ta 0.50000000000000 0.00000000000000 0.50000000000000 180.948 > 57 63 Ta 0.00000000000000 0.50000000000000 0.50000000000000 180.948 > 57 64 Ta 0.50000000000000 0.50000000000000 0.50000000000000 180.948 > 57 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 10.6148397 0.0000000 0.0000000 0.0000000 10.6148397 0.0000000 0.0000000 0.0000000 10.6148397 -------------------------- Born effective charges -------------------------- 1 Cu 0.1501223 0.0000000 0.0000000 0.0000000 0.3912830 0.0000000 0.0000000 0.0000000 0.1501223 2 Cu 0.3912830 0.0000000 0.0000000 0.0000000 0.1501223 0.0000000 0.0000000 0.0000000 0.1501223 3 Cu 0.1501223 0.0000000 0.0000000 0.0000000 0.1501223 0.0000000 0.0000000 0.0000000 0.3912830 4 Te -0.4079173 0.5552334 0.5552334 0.5552334 -0.4079173 -0.5552334 0.5552334 -0.5552334 -0.4079173 5 Te -0.4079173 -0.5552334 -0.5552334 -0.5552334 -0.4079173 -0.5552334 -0.5552334 -0.5552334 -0.4079173 6 Te -0.4079173 0.5552334 -0.5552334 0.5552334 -0.4079173 0.5552334 -0.5552334 0.5552334 -0.4079173 7 Te -0.4079173 -0.5552334 0.5552334 -0.5552334 -0.4079173 0.5552334 0.5552334 0.5552334 -0.4079173 8 Ta 0.9401416 0.0000000 0.0000000 0.0000000 0.9401416 0.0000000 0.0000000 0.0000000 0.9401416 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000015 (xyz) -0.00000015 (xyz) -0.00000015 (xzy) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 9 9 9 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.71, Number of G-points: 305, Lambda: 0.24 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/35) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.67e-09 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.855 ( 0.000 0.000 0.000) 0.000 1.855 ( -0.000 -0.000 0.000) 0.000 1.855 ( 0.000 0.000 0.000) 0.000 2.756 ( -0.000 -0.000 0.000) 0.000 2.756 ( 0.000 0.000 0.000) 0.000 2.756 ( -0.000 -0.000 0.000) 0.000 4.017 ( 0.000 0.000 0.000) 0.000 4.017 ( 0.000 0.000 0.000) 0.000 4.261 ( 0.000 -0.000 0.000) 0.000 4.261 ( -0.000 -0.000 0.000) 0.000 4.261 ( -0.000 -0.000 0.000) 0.000 5.239 ( -0.000 -0.000 0.000) 0.000 5.239 ( 0.000 0.000 0.000) 0.000 5.239 ( 0.000 0.000 0.000) 0.000 5.300 ( -0.000 0.000 0.000) 0.000 5.371 ( 0.000 0.000 0.000) 0.000 5.371 ( 0.000 0.000 0.000) 0.000 5.371 ( 0.000 0.000 0.000) 0.000 6.766 ( 0.000 0.000 0.000) 0.000 6.766 ( 0.000 0.000 0.000) 0.000 6.766 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 1 (2/35) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.67e-09 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.324 ( 16.627 0.000 0.000) 16.627 0.324 ( 16.627 0.000 0.000) 16.627 0.570 ( 29.314 0.000 0.000) 29.314 1.852 ( -0.366 0.000 0.000) 0.366 1.852 ( -0.366 0.000 0.000) 0.366 1.890 ( 3.481 0.000 0.000) 3.481 2.757 ( 0.121 0.000 0.000) 0.121 2.757 ( 0.121 0.000 0.000) 0.121 2.802 ( 1.980 0.000 0.000) 1.980 3.885 ( -10.551 0.000 0.000) 10.551 3.998 ( -1.899 0.000 0.000) 1.899 4.255 ( -0.653 0.000 0.000) 0.653 4.255 ( -0.653 0.000 0.000) 0.653 4.387 ( 8.756 0.000 0.000) 8.756 5.218 ( -5.636 0.000 0.000) 5.636 5.240 ( 0.132 0.000 0.000) 0.132 5.240 ( 0.132 0.000 0.000) 0.132 5.245 ( 0.617 0.000 0.000) 0.617 5.368 ( -0.320 0.000 0.000) 0.320 5.368 ( -0.320 0.000 0.000) 0.320 5.450 ( 5.161 0.000 0.000) 5.161 6.760 ( -0.544 0.000 0.000) 0.544 6.760 ( -0.544 0.000 0.000) 0.544 6.785 ( -1.225 0.000 0.000) 1.225 ======================= Grid point 2 (3/35) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.67e-09 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.624 ( 14.691 0.000 0.000) 14.691 0.624 ( 14.691 0.000 0.000) 14.691 1.100 ( 26.023 0.000 0.000) 26.023 1.838 ( -1.263 0.000 0.000) 1.263 1.838 ( -1.263 0.000 0.000) 1.263 1.977 ( 5.378 0.000 0.000) 5.378 2.761 ( 0.385 0.000 0.000) 0.385 2.761 ( 0.385 0.000 0.000) 0.385 2.852 ( 3.052 0.000 0.000) 3.052 3.669 ( -11.746 0.000 0.000) 11.746 3.949 ( -3.043 0.000 0.000) 3.043 4.238 ( -1.053 0.000 0.000) 1.053 4.238 ( -1.053 0.000 0.000) 1.053 4.550 ( 8.012 0.000 0.000) 8.012 5.112 ( -5.373 0.000 0.000) 5.373 5.244 ( 0.292 0.000 0.000) 0.292 5.244 ( 0.292 0.000 0.000) 0.292 5.261 ( 0.910 0.000 0.000) 0.910 5.359 ( -0.587 0.000 0.000) 0.587 5.359 ( -0.587 0.000 0.000) 0.587 5.545 ( 4.707 0.000 0.000) 4.707 6.747 ( -0.825 0.000 0.000) 0.825 6.747 ( -0.825 0.000 0.000) 0.825 6.753 ( -2.052 0.000 0.000) 2.052 ======================= Grid point 3 (4/35) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.67e-09 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.871 ( 10.967 0.000 0.000) 10.967 0.871 ( 10.967 0.000 0.000) 10.967 1.541 ( 19.709 0.000 0.000) 19.709 1.804 ( -2.188 0.000 0.000) 2.188 1.804 ( -2.188 0.000 0.000) 2.188 2.078 ( 4.825 0.000 0.000) 4.825 2.771 ( 0.559 0.000 0.000) 0.559 2.771 ( 0.559 0.000 0.000) 0.559 2.909 ( 2.629 0.000 0.000) 2.629 3.453 ( -10.459 0.000 0.000) 10.459 3.891 ( -2.850 0.000 0.000) 2.850 4.218 ( -0.985 0.000 0.000) 0.985 4.218 ( -0.985 0.000 0.000) 0.985 4.681 ( 5.621 0.000 0.000) 5.621 5.020 ( -4.143 0.000 0.000) 4.143 5.251 ( 0.401 0.000 0.000) 0.401 5.251 ( 0.401 0.000 0.000) 0.401 5.277 ( 0.769 0.000 0.000) 0.769 5.347 ( -0.670 0.000 0.000) 0.670 5.347 ( -0.670 0.000 0.000) 0.670 5.624 ( 3.521 0.000 0.000) 3.521 6.713 ( -2.028 0.000 0.000) 2.028 6.732 ( -0.716 0.000 0.000) 0.716 6.732 ( -0.716 0.000 0.000) 0.716 ======================= Grid point 4 (5/35) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.67e-09 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.022 ( 4.377 0.000 0.000) 4.377 1.022 ( 4.377 0.000 0.000) 4.377 1.766 ( -1.343 0.000 0.000) 1.343 1.766 ( -1.343 0.000 0.000) 1.343 1.815 ( 8.050 0.000 0.000) 8.050 2.146 ( 1.944 0.000 0.000) 1.944 2.780 ( 0.281 0.000 0.000) 0.281 2.780 ( 0.281 0.000 0.000) 0.281 2.944 ( 0.909 0.000 0.000) 0.909 3.300 ( -4.706 0.000 0.000) 4.706 3.851 ( -1.183 0.000 0.000) 1.183 4.204 ( -0.405 0.000 0.000) 0.405 4.204 ( -0.405 0.000 0.000) 0.405 4.758 ( 2.207 0.000 0.000) 2.207 4.961 ( -1.766 0.000 0.000) 1.766 5.258 ( 0.227 0.000 0.000) 0.227 5.258 ( 0.227 0.000 0.000) 0.227 5.288 ( 0.296 0.000 0.000) 0.296 5.336 ( -0.335 0.000 0.000) 0.335 5.336 ( -0.335 0.000 0.000) 0.335 5.672 ( 1.361 0.000 0.000) 1.361 6.684 ( -0.875 0.000 0.000) 0.875 6.722 ( -0.280 0.000 0.000) 0.280 6.722 ( -0.280 0.000 0.000) 0.280 ======================= Grid point 10 (6/35) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.67e-09 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.456 ( 11.733 11.733 0.000) 16.593 0.466 ( 12.156 12.156 0.000) 17.191 0.788 ( 19.227 19.227 0.000) 27.191 1.843 ( -0.941 -0.941 0.000) 1.330 1.861 ( 0.393 0.393 0.000) 0.556 1.912 ( 2.527 2.527 0.000) 3.574 2.757 ( -0.048 -0.048 0.000) 0.068 2.760 ( 0.322 0.322 0.000) 0.455 2.822 ( 2.005 2.005 0.000) 2.836 3.830 ( -7.075 -7.075 0.000) 10.006 3.917 ( -4.364 -4.364 0.000) 6.172 4.250 ( -0.531 -0.531 0.000) 0.751 4.327 ( 2.131 2.131 0.000) 3.013 4.412 ( 5.311 5.311 0.000) 7.511 5.172 ( -4.111 -4.111 0.000) 5.814 5.242 ( 0.201 0.201 0.000) 0.284 5.243 ( 0.134 0.134 0.000) 0.189 5.249 ( 0.524 0.524 0.000) 0.742 5.366 ( -0.216 -0.216 0.000) 0.305 5.369 ( -0.082 -0.082 0.000) 0.116 5.488 ( 3.512 3.512 0.000) 4.967 6.753 ( -0.637 -0.637 0.000) 0.901 6.756 ( -0.483 -0.483 0.000) 0.684 6.776 ( -0.970 -0.970 0.000) 1.372 ======================= Grid point 11 (7/35) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.67e-09 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.704 ( 13.334 7.557 0.000) 15.327 0.716 ( 13.238 8.767 0.000) 15.878 1.189 ( 21.139 8.882 0.000) 22.929 1.818 ( -1.596 -2.040 0.000) 2.590 1.856 ( -0.906 1.745 0.000) 1.966 1.982 ( 4.517 0.571 0.000) 4.553 2.755 ( -0.167 -0.750 0.000) 0.769 2.770 ( 0.743 0.836 0.000) 1.119 2.873 ( 3.125 2.110 0.000) 3.771 3.646 ( -10.802 -2.494 0.000) 11.086 3.857 ( -2.780 -7.390 0.000) 7.896 4.236 ( -0.844 -0.199 0.000) 0.867 4.321 ( -1.278 6.139 0.000) 6.271 4.554 ( 7.748 0.821 0.000) 7.791 5.085 ( -4.685 -2.602 0.000) 5.359 5.245 ( 0.137 0.009 0.000) 0.138 5.248 ( 0.376 0.346 0.000) 0.511 5.264 ( 0.924 0.425 0.000) 1.017 5.360 ( -0.433 0.045 0.000) 0.436 5.363 ( -0.507 0.291 0.000) 0.584 5.564 ( 4.135 1.937 0.000) 4.566 6.737 ( -1.182 -0.768 0.000) 1.410 6.742 ( -0.979 -0.615 0.000) 1.156 6.753 ( -1.146 -0.100 0.000) 1.150 ======================= Grid point 12 (8/35) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.67e-09 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.938 ( 10.686 6.384 0.000) 12.448 0.948 ( 10.754 7.401 0.000) 13.055 1.534 ( 13.098 -0.087 0.000) 13.098 1.799 ( 0.906 -0.991 0.000) 1.343 1.827 ( -1.982 2.349 0.000) 3.073 2.069 ( 4.198 -0.779 0.000) 4.270 2.749 ( -0.423 -2.207 0.000) 2.247 2.787 ( 1.043 1.610 0.000) 1.919 2.931 ( 2.736 2.218 0.000) 3.522 3.447 ( -9.607 -0.618 0.000) 9.626 3.807 ( -2.326 -7.173 0.000) 7.541 4.220 ( -0.767 0.232 0.000) 0.801 4.295 ( -1.321 6.273 0.000) 6.411 4.683 ( 5.579 0.329 0.000) 5.589 5.003 ( -3.768 -1.703 0.000) 4.135 5.248 ( 0.186 -0.304 0.000) 0.356 5.256 ( 0.445 0.460 0.000) 0.640 5.282 ( 0.862 0.488 0.000) 0.991 5.350 ( -0.581 0.304 0.000) 0.655 5.352 ( -0.569 0.510 0.000) 0.764 5.636 ( 3.299 1.252 0.000) 3.528 6.706 ( -1.789 -0.606 0.000) 1.889 6.725 ( -0.696 -0.633 0.000) 0.941 6.738 ( -0.613 0.508 0.000) 0.796 ======================= Grid point 13 (9/35) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.67e-09 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.085 ( 4.260 6.218 0.000) 7.537 1.104 ( 4.821 7.997 0.000) 9.338 1.628 ( -0.165 -8.868 0.000) 8.870 1.791 ( -1.287 2.557 0.000) 2.863 1.890 ( 5.149 2.165 0.000) 5.586 2.128 ( 1.773 -1.295 0.000) 2.196 2.740 ( -0.442 -3.883 0.000) 3.908 2.805 ( 0.601 2.423 0.000) 2.496 2.968 ( 1.030 2.298 0.000) 2.518 3.308 ( -4.216 0.795 0.000) 4.291 3.775 ( -0.929 -6.668 0.000) 6.732 4.210 ( -0.306 0.561 0.000) 0.639 4.276 ( -0.557 6.112 0.000) 6.138 4.759 ( 2.204 0.243 0.000) 2.217 4.949 ( -1.639 -1.250 0.000) 2.061 5.251 ( 0.098 -0.583 0.000) 0.591 5.263 ( 0.231 0.489 0.000) 0.541 5.294 ( 0.392 0.627 0.000) 0.740 5.340 ( -0.330 0.388 0.000) 0.510 5.344 ( -0.273 0.709 0.000) 0.760 5.682 ( 1.299 0.989 0.000) 1.633 6.679 ( -0.800 -0.382 0.000) 0.886 6.716 ( -0.264 -0.582 0.000) 0.639 6.730 ( -0.224 0.742 0.000) 0.775 ======================= Grid point 20 (10/35) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.67e-09 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.877 ( 10.079 10.079 0.000) 14.254 0.915 ( 11.286 11.286 0.000) 15.961 1.404 ( 12.413 12.413 0.000) 17.555 1.765 ( -3.191 -3.191 0.000) 4.513 1.888 ( 1.051 1.051 0.000) 1.486 2.004 ( 1.951 1.951 0.000) 2.760 2.731 ( -1.752 -1.752 0.000) 2.478 2.792 ( 1.537 1.537 0.000) 2.174 2.926 ( 3.260 3.260 0.000) 4.611 3.565 ( -6.161 -6.161 0.000) 8.714 3.729 ( -5.188 -5.188 0.000) 7.337 4.231 ( -0.285 -0.285 0.000) 0.403 4.402 ( 1.726 1.726 0.000) 2.441 4.604 ( 4.615 4.615 0.000) 6.527 5.024 ( -3.471 -3.471 0.000) 4.909 5.244 ( -0.141 -0.141 0.000) 0.200 5.257 ( 0.526 0.526 0.000) 0.744 5.277 ( 0.895 0.895 0.000) 1.266 5.360 ( -0.039 -0.039 0.000) 0.054 5.365 ( -0.096 -0.096 0.000) 0.136 5.613 ( 3.017 3.017 0.000) 4.266 6.721 ( -0.954 -0.954 0.000) 1.349 6.722 ( -1.222 -1.222 0.000) 1.729 6.751 ( -0.154 -0.154 0.000) 0.217 ======================= Grid point 21 (11/35) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.67e-09 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.072 ( 9.994 6.511 0.000) 11.928 1.120 ( 9.855 10.053 0.000) 14.078 1.566 ( 0.699 3.891 0.000) 3.953 1.753 ( 4.918 -3.753 0.000) 6.186 1.885 ( -1.207 3.433 0.000) 3.639 2.057 ( 3.279 -0.422 0.000) 3.306 2.689 ( -2.638 -4.139 0.000) 4.908 2.827 ( 2.031 2.481 0.000) 3.207 2.986 ( 2.744 3.318 0.000) 4.305 3.431 ( -7.039 -1.025 0.000) 7.113 3.661 ( -2.310 -7.546 0.000) 7.892 4.227 ( -0.199 0.419 0.000) 0.464 4.405 ( -0.666 4.599 0.000) 4.647 4.702 ( 4.885 1.901 0.000) 5.241 4.961 ( -2.988 -2.466 0.000) 3.875 5.241 ( -0.124 -0.429 0.000) 0.446 5.267 ( 0.485 0.581 0.000) 0.757 5.295 ( 0.935 0.896 0.000) 1.295 5.357 ( -0.324 0.398 0.000) 0.513 5.362 ( -0.208 0.372 0.000) 0.426 5.670 ( 2.745 2.171 0.000) 3.500 6.694 ( -1.487 -0.613 0.000) 1.608 6.708 ( -0.588 -1.138 0.000) 1.281 6.748 ( -0.118 0.564 0.000) 0.576 ======================= Grid point 22 (12/35) ======================= q-point: ( 0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.67e-09 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.225 ( 4.753 6.623 0.000) 8.152 1.284 ( 7.331 9.309 0.000) 11.849 1.484 ( -6.057 -3.927 0.000) 7.218 1.857 ( -0.666 3.764 0.000) 3.823 1.872 ( 3.691 -3.107 0.000) 4.825 2.112 ( 1.978 -0.615 0.000) 2.071 2.642 ( -1.706 -6.200 0.000) 6.431 2.861 ( 1.217 3.295 0.000) 3.512 3.022 ( 0.976 3.283 0.000) 3.425 3.328 ( -3.158 1.225 0.000) 3.387 3.634 ( -0.699 -7.710 0.000) 7.742 4.224 ( -0.052 0.933 0.000) 0.935 4.393 ( -0.446 5.482 0.000) 5.500 4.772 ( 2.094 1.192 0.000) 2.409 4.918 ( -1.383 -1.919 0.000) 2.365 5.239 ( -0.043 -0.619 0.000) 0.620 5.273 ( 0.204 0.521 0.000) 0.559 5.310 ( 0.470 0.943 0.000) 1.053 5.350 ( -0.279 0.607 0.000) 0.667 5.359 ( -0.090 0.743 0.000) 0.748 5.708 ( 1.130 1.761 0.000) 2.093 6.672 ( -0.662 -0.363 0.000) 0.755 6.700 ( -0.214 -1.023 0.000) 1.045 6.747 ( -0.044 0.972 0.000) 0.973 ======================= Grid point 30 (13/35) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.67e-09 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.167 ( 3.726 3.726 0.000) 5.269 1.308 ( 9.093 9.093 0.000) 12.860 1.644 ( -1.628 -1.628 0.000) 2.302 1.697 ( 3.243 3.243 0.000) 4.586 1.940 ( 1.754 1.754 0.000) 2.481 2.057 ( 0.845 0.845 0.000) 1.196 2.598 ( -5.169 -5.169 0.000) 7.310 2.878 ( 2.754 2.754 0.000) 3.895 3.047 ( 2.928 2.928 0.000) 4.141 3.402 ( -2.361 -2.361 0.000) 3.339 3.541 ( -4.599 -4.599 0.000) 6.504 4.235 ( 0.477 0.477 0.000) 0.675 4.460 ( 1.360 1.360 0.000) 1.923 4.754 ( 3.154 3.154 0.000) 4.461 4.915 ( -2.240 -2.240 0.000) 3.168 5.233 ( -0.326 -0.326 0.000) 0.461 5.276 ( 0.388 0.388 0.000) 0.548 5.313 ( 0.959 0.959 0.000) 1.356 5.363 ( 0.171 0.171 0.000) 0.241 5.366 ( 0.131 0.131 0.000) 0.185 5.713 ( 2.163 2.163 0.000) 3.059 6.682 ( -0.790 -0.790 0.000) 1.117 6.687 ( -0.808 -0.808 0.000) 1.142 6.758 ( 0.438 0.438 0.000) 0.620 ======================= Grid point 31 (14/35) ======================= q-point: ( 0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.67e-09 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.220 ( 1.640 -4.949 0.000) 5.213 1.446 ( 4.920 8.463 0.000) 9.789 1.568 ( -3.564 8.685 0.000) 9.388 1.787 ( 3.081 -4.498 0.000) 5.452 1.945 ( -0.535 4.842 0.000) 4.872 2.091 ( 1.828 -1.693 0.000) 2.492 2.512 ( -3.015 -7.226 0.000) 7.829 2.922 ( 1.446 2.854 0.000) 3.199 3.089 ( 1.273 3.664 0.000) 3.879 3.350 ( -2.149 0.960 0.000) 2.354 3.493 ( -0.901 -6.878 0.000) 6.936 4.243 ( 0.232 0.935 0.000) 0.963 4.471 ( 0.136 2.731 0.000) 2.735 4.804 ( 1.700 2.027 0.000) 2.645 4.881 ( -1.152 -1.759 0.000) 2.103 5.229 ( -0.117 -0.425 0.000) 0.441 5.281 ( 0.115 0.237 0.000) 0.264 5.329 ( 0.516 1.010 0.000) 1.135 5.362 ( -0.169 0.568 0.000) 0.593 5.369 ( 0.123 0.294 0.000) 0.318 5.744 ( 0.927 1.812 0.000) 2.035 6.666 ( -0.525 -0.198 0.000) 0.561 6.680 ( -0.140 -1.057 0.000) 1.066 6.764 ( 0.166 0.787 0.000) 0.804 ======================= Grid point 40 (15/35) ======================= q-point: ( 0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.67e-09 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.142 ( -2.361 -2.361 0.000) 3.339 1.580 ( 4.718 4.718 0.000) 6.672 1.690 ( 2.006 2.006 0.000) 2.836 1.723 ( -0.816 -0.816 0.000) 1.155 2.027 ( 2.531 2.531 0.000) 3.580 2.062 ( -0.384 -0.384 0.000) 0.543 2.389 ( -4.604 -4.604 0.000) 6.511 2.962 ( 1.174 1.174 0.000) 1.661 3.153 ( 2.487 2.487 0.000) 3.518 3.359 ( -0.336 -0.336 0.000) 0.475 3.389 ( -3.039 -3.039 0.000) 4.298 4.256 ( 0.411 0.411 0.000) 0.581 4.502 ( 0.692 0.692 0.000) 0.978 4.837 ( 1.134 1.134 0.000) 1.604 4.856 ( -0.837 -0.837 0.000) 1.183 5.224 ( -0.148 -0.148 0.000) 0.209 5.283 ( 0.037 0.037 0.000) 0.053 5.345 ( 0.588 0.588 0.000) 0.832 5.369 ( 0.106 0.106 0.000) 0.150 5.370 ( 0.027 0.027 0.000) 0.039 5.770 ( 0.790 0.790 0.000) 1.118 6.664 ( -0.214 -0.214 0.000) 0.302 6.665 ( -0.306 -0.306 0.000) 0.433 6.775 ( 0.300 0.300 0.000) 0.424 ======================= Grid point 91 (16/35) ======================= q-point: ( 0.11 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.67e-09 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.550 ( 9.112 9.112 9.112) 15.782 0.550 ( 9.112 9.112 9.112) 15.782 0.964 ( 15.430 15.430 15.430) 26.726 1.818 ( -1.438 -1.438 -1.438) 2.491 1.904 ( 1.259 1.259 1.259) 2.180 1.904 ( 1.259 1.259 1.259) 2.180 2.759 ( 0.083 0.083 0.083) 0.144 2.759 ( 0.083 0.083 0.083) 0.144 2.843 ( 2.122 2.122 2.122) 3.676 3.817 ( -5.008 -5.008 -5.008) 8.674 3.817 ( -5.008 -5.008 -5.008) 8.674 4.255 ( -0.538 -0.538 -0.538) 0.932 4.404 ( 3.276 3.276 3.276) 5.674 4.404 ( 3.276 3.276 3.276) 5.674 5.136 ( -3.322 -3.322 -3.322) 5.754 5.245 ( 0.163 0.163 0.163) 0.281 5.245 ( 0.163 0.163 0.163) 0.281 5.254 ( 0.517 0.517 0.517) 0.895 5.368 ( -0.075 -0.075 -0.075) 0.130 5.368 ( -0.075 -0.075 -0.075) 0.130 5.517 ( 2.786 2.786 2.786) 4.826 6.750 ( -0.473 -0.473 -0.473) 0.819 6.750 ( -0.473 -0.473 -0.473) 0.819 6.768 ( -0.894 -0.894 -0.894) 1.549 ======================= Grid point 92 (17/35) ======================= q-point: ( 0.22 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.67e-09 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.750 ( 11.252 5.912 5.912) 14.018 0.783 ( 13.665 5.751 5.751) 15.903 1.288 ( 17.188 9.421 9.421) 21.747 1.787 ( -1.903 -2.324 -2.324) 3.798 1.885 ( -1.183 1.868 1.868) 2.895 1.976 ( 4.048 -0.461 -0.461) 4.100 2.756 ( -0.275 -0.366 -0.366) 0.586 2.766 ( 0.475 0.041 0.041) 0.478 2.896 ( 3.294 2.397 2.397) 4.726 3.631 ( -10.255 -1.703 -1.703) 10.534 3.785 ( -1.972 -6.251 -6.251) 9.057 4.238 ( -1.090 -0.232 -0.232) 1.138 4.382 ( -1.355 5.368 5.368) 7.711 4.555 ( 7.771 0.402 0.402) 7.792 5.062 ( -4.148 -2.225 -2.225) 5.207 5.247 ( 0.135 0.100 0.100) 0.196 5.249 ( 0.318 0.195 0.195) 0.421 5.268 ( 0.940 0.486 0.486) 1.164 5.362 ( -0.371 0.148 0.148) 0.426 5.365 ( -0.341 0.154 0.154) 0.405 5.581 ( 3.709 1.790 1.790) 4.490 6.732 ( -1.331 -0.427 -0.427) 1.462 6.741 ( -0.517 -0.284 -0.284) 0.655 6.747 ( -1.064 -0.497 -0.497) 1.275 ======================= Grid point 93 (18/35) ======================= q-point: ( 0.33 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.67e-09 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.953 ( 9.556 3.974 3.974) 11.087 1.034 ( 12.095 5.854 5.854) 14.657 1.559 ( 9.407 2.561 2.561) 10.080 1.743 ( -2.708 -2.986 -2.986) 5.016 1.880 ( 1.858 2.620 2.620) 4.144 2.050 ( 3.525 -1.629 -1.629) 4.211 2.748 ( -0.594 -1.360 -1.360) 2.013 2.776 ( 0.454 -0.093 -0.093) 0.473 2.958 ( 3.002 2.749 2.749) 4.912 3.445 ( -8.761 -0.114 -0.114) 8.763 3.748 ( -1.709 -5.370 -5.370) 7.784 4.218 ( -0.925 -0.111 -0.111) 0.938 4.356 ( -1.279 5.377 5.377) 7.711 4.684 ( 5.602 0.243 0.243) 5.612 4.988 ( -3.449 -1.463 -1.463) 4.021 5.250 ( 0.137 -0.058 -0.058) 0.160 5.256 ( 0.355 0.189 0.189) 0.444 5.287 ( 0.936 0.541 0.541) 1.209 5.354 ( -0.484 0.338 0.338) 0.680 5.356 ( -0.476 0.409 0.409) 0.748 5.648 ( 3.109 1.240 1.240) 3.570 6.702 ( -1.660 -0.337 -0.337) 1.727 6.731 ( -0.632 -0.123 -0.123) 0.656 6.732 ( -0.443 0.006 0.006) 0.443 ======================= Grid point 94 (19/35) ======================= q-point: ( 0.44 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.67e-09 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.089 ( 4.106 3.292 3.292) 6.207 1.213 ( 5.763 7.800 7.800) 12.445 1.622 ( -0.506 -3.068 -3.068) 4.368 1.696 ( -1.657 -3.489 -3.489) 5.205 1.959 ( 3.995 3.184 3.184) 6.020 2.099 ( 1.432 -2.439 -2.439) 3.734 2.735 ( -0.549 -2.383 -2.383) 3.415 2.782 ( 0.170 -0.322 -0.322) 0.486 3.001 ( 1.281 3.132 3.132) 4.611 3.321 ( -3.728 1.287 1.287) 4.148 3.725 ( -0.662 -4.663 -4.663) 6.627 4.205 ( -0.367 -0.026 -0.026) 0.368 4.338 ( -0.532 5.363 5.363) 7.604 4.761 ( 2.225 0.248 0.248) 2.253 4.938 ( -1.536 -1.075 -1.075) 2.161 5.252 ( 0.063 -0.203 -0.203) 0.294 5.261 ( 0.172 0.134 0.134) 0.256 5.301 ( 0.463 0.647 0.647) 1.025 5.346 ( -0.300 0.440 0.440) 0.691 5.349 ( -0.235 0.580 0.580) 0.854 5.691 ( 1.244 1.012 1.012) 1.896 6.677 ( -0.742 -0.170 -0.170) 0.780 6.723 ( -0.227 0.029 0.029) 0.231 6.726 ( -0.172 0.196 0.196) 0.326 ======================= Grid point 101 (20/35) ======================= q-point: ( 0.22 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.67e-09 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.914 ( 9.167 9.167 3.734) 13.491 0.923 ( 10.060 10.060 1.809) 14.341 1.496 ( 11.072 11.072 8.442) 17.789 1.736 ( -3.120 -3.120 -2.714) 5.180 1.905 ( 0.012 0.012 1.379) 1.379 1.982 ( 1.477 1.477 -2.206) 3.039 2.732 ( -1.933 -1.933 0.032) 2.734 2.777 ( 0.808 0.808 -1.639) 1.998 2.957 ( 3.698 3.698 3.053) 6.055 3.566 ( -5.637 -5.637 0.081) 7.973 3.677 ( -3.833 -3.833 -4.884) 7.297 4.228 ( -0.611 -0.611 -0.383) 0.945 4.459 ( 1.467 1.467 5.460) 5.841 4.598 ( 4.704 4.704 -0.601) 6.679 5.009 ( -3.099 -3.099 -1.525) 4.640 5.247 ( -0.094 -0.094 0.297) 0.326 5.256 ( 0.429 0.429 -0.073) 0.611 5.282 ( 0.932 0.932 0.545) 1.426 5.363 ( -0.020 -0.020 0.305) 0.306 5.367 ( -0.007 -0.007 0.121) 0.122 5.627 ( 2.843 2.843 1.467) 4.280 6.723 ( -1.073 -1.073 0.018) 1.517 6.723 ( -0.799 -0.799 0.163) 1.142 6.744 ( -0.048 -0.048 -0.711) 0.714 ======================= Grid point 102 (21/35) ======================= q-point: ( 0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.67e-09 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.075 ( 8.149 7.752 1.161) 11.307 1.142 ( 11.554 5.637 1.853) 12.988 1.617 ( -1.878 2.338 4.227) 5.183 1.707 ( 2.045 -0.171 -3.314) 3.898 1.910 ( 1.681 0.674 1.734) 2.507 2.024 ( 2.637 -0.769 -3.185) 4.205 2.686 ( -2.743 -4.514 -0.401) 5.297 2.793 ( 0.765 1.240 -3.323) 3.628 3.027 ( 3.418 4.172 3.925) 6.670 3.442 ( -6.307 -0.306 1.115) 6.412 3.635 ( -1.216 -5.930 -2.507) 6.552 4.217 ( -0.494 0.076 -0.717) 0.874 4.458 ( -0.750 4.481 4.915) 6.693 4.701 ( 5.084 1.738 -0.119) 5.374 4.952 ( -2.749 -2.177 -0.946) 3.632 5.245 ( -0.097 -0.356 0.352) 0.510 5.264 ( 0.370 0.499 -0.233) 0.664 5.301 ( 0.992 0.935 0.605) 1.492 5.361 ( -0.257 0.379 0.383) 0.597 5.365 ( -0.140 0.384 0.314) 0.516 5.681 ( 2.637 2.141 1.196) 3.601 6.695 ( -1.412 -0.309 0.184) 1.457 6.714 ( -0.383 -1.101 0.580) 1.302 6.743 ( -0.032 0.644 -0.522) 0.829 ======================= Grid point 103 (22/35) ======================= q-point: ( 0.44 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.67e-09 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.202 ( 4.197 7.467 -0.243) 8.569 1.334 ( 7.790 2.208 2.854) 8.585 1.529 ( -5.226 -1.394 4.202) 6.849 1.712 ( -1.132 2.291 -8.381) 8.762 1.964 ( 2.290 -2.087 3.405) 4.604 2.071 ( 1.796 -0.483 -3.943) 4.360 2.640 ( -1.637 -6.578 -0.542) 6.800 2.804 ( 0.325 1.527 -5.014) 5.251 3.077 ( 1.547 4.617 4.804) 6.840 3.351 ( -2.736 1.795 2.307) 4.004 3.621 ( -0.310 -5.798 -1.204) 5.930 4.211 ( -0.178 0.577 -0.957) 1.132 4.445 ( -0.427 5.237 4.806) 7.121 4.773 ( 2.181 1.124 0.149) 2.458 4.911 ( -1.325 -1.681 -0.668) 2.242 5.243 ( -0.037 -0.521 0.366) 0.638 5.269 ( 0.143 0.473 -0.366) 0.615 5.317 ( 0.519 0.962 0.684) 1.289 5.355 ( -0.250 0.561 0.487) 0.784 5.363 ( -0.072 0.717 0.403) 0.825 5.719 ( 1.095 1.784 1.056) 2.344 6.675 ( -0.622 -0.074 0.312) 0.700 6.709 ( -0.140 -0.958 0.847) 1.287 6.743 ( -0.011 1.044 -0.403) 1.119 ======================= Grid point 111 (23/35) ======================= q-point: ( 0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.67e-09 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.180 ( 3.289 3.289 1.285) 4.825 1.285 ( 8.703 8.703 -1.814) 12.441 1.609 ( -2.016 -2.016 -3.566) 4.566 1.742 ( 1.911 1.911 4.073) 4.888 1.924 ( 1.190 1.190 -1.524) 2.270 2.024 ( 0.872 0.872 -3.111) 3.346 2.589 ( -5.368 -5.368 -0.912) 7.646 2.814 ( 0.950 0.950 -5.787) 5.941 3.107 ( 4.080 4.080 5.309) 7.841 3.425 ( -1.797 -1.797 2.347) 3.459 3.544 ( -3.148 -3.148 0.297) 4.461 4.220 ( 0.212 0.212 -1.228) 1.264 4.511 ( 1.291 1.291 4.874) 5.204 4.752 ( 3.245 3.245 -0.241) 4.596 4.911 ( -2.039 -2.039 -0.468) 2.922 5.238 ( -0.281 -0.281 0.473) 0.618 5.272 ( 0.329 0.329 -0.362) 0.590 5.320 ( 0.995 0.995 0.657) 1.553 5.367 ( 0.171 0.171 0.370) 0.442 5.369 ( 0.163 0.163 0.382) 0.446 5.724 ( 2.132 2.132 1.130) 3.220 6.689 ( -0.629 -0.629 0.658) 1.106 6.694 ( -0.669 -0.669 0.749) 1.207 6.754 ( 0.513 0.513 -0.370) 0.814 ======================= Grid point 112 (24/35) ======================= q-point: ( 0.44 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.67e-09 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.225 ( 1.402 -5.285 0.539) 5.494 1.409 ( 3.182 8.793 -2.810) 9.764 1.590 ( 0.575 4.121 -0.477) 4.188 1.740 ( -1.446 0.104 -2.515) 2.902 1.946 ( 0.675 1.432 -0.591) 1.690 2.056 ( 1.709 -1.295 -3.117) 3.784 2.503 ( -2.912 -7.454 -0.954) 8.059 2.827 ( 0.343 0.854 -7.810) 7.864 3.170 ( 2.096 5.047 6.452) 8.455 3.383 ( -1.830 1.335 3.196) 3.917 3.514 ( -0.460 -5.285 2.027) 5.679 4.224 ( 0.128 0.725 -1.533) 1.700 4.522 ( 0.110 2.692 4.735) 5.448 4.804 ( 1.808 2.009 0.001) 2.703 4.879 ( -1.120 -1.564 -0.240) 1.938 5.235 ( -0.103 -0.372 0.524) 0.651 5.276 ( 0.093 0.243 -0.427) 0.501 5.336 ( 0.542 1.011 0.702) 1.345 5.366 ( -0.154 0.523 0.424) 0.691 5.373 ( 0.114 0.303 0.382) 0.501 5.754 ( 0.913 1.819 1.081) 2.305 6.674 ( -0.488 0.038 0.818) 0.953 6.690 ( -0.057 -0.981 1.011) 1.410 6.761 ( 0.195 0.855 -0.265) 0.916 ======================= Grid point 121 (25/35) ======================= q-point: ( 0.44 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.67e-09 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.140 ( -2.587 -2.587 -0.150) 3.661 1.563 ( 5.678 5.678 -2.634) 8.451 1.637 ( 1.572 1.572 -5.615) 6.039 1.715 ( -2.489 -2.489 -0.189) 3.525 2.002 ( 2.472 2.472 -2.210) 4.137 2.034 ( -0.239 -0.239 -2.417) 2.441 2.379 ( -4.474 -4.474 -0.950) 6.398 2.837 ( 0.223 0.223 -9.700) 9.705 3.257 ( 3.461 3.461 7.604) 9.043 3.397 ( -0.153 -0.153 3.681) 3.688 3.430 ( -2.787 -2.787 3.920) 5.559 4.235 ( 0.341 0.341 -1.807) 1.870 4.552 ( 0.671 0.671 4.694) 4.788 4.837 ( 1.175 1.175 0.032) 1.662 4.856 ( -0.779 -0.779 0.018) 1.102 5.230 ( -0.132 -0.132 0.588) 0.617 5.278 ( 0.045 0.045 -0.422) 0.427 5.352 ( 0.598 0.598 0.708) 1.102 5.373 ( 0.103 0.103 0.371) 0.398 5.374 ( 0.008 0.008 0.399) 0.399 5.781 ( 0.789 0.789 1.081) 1.554 6.675 ( -0.145 -0.145 1.127) 1.145 6.676 ( -0.250 -0.250 1.140) 1.193 6.773 ( 0.327 0.327 -0.169) 0.492 ======================= Grid point 182 (26/35) ======================= q-point: ( 0.22 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.67e-09 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.010 ( 6.703 6.703 6.703) 11.610 1.010 ( 6.703 6.703 6.703) 11.610 1.672 ( 8.717 8.717 8.717) 15.098 1.673 ( -3.740 -3.740 -3.740) 6.478 1.931 ( -0.693 -0.693 -0.693) 1.200 1.931 ( -0.693 -0.693 -0.693) 1.200 2.730 ( -1.783 -1.783 -1.783) 3.088 2.730 ( -1.783 -1.783 -1.783) 3.088 3.032 ( 4.596 4.596 4.596) 7.961 3.570 ( -2.705 -2.705 -2.705) 4.686 3.570 ( -2.705 -2.705 -2.705) 4.686 4.218 ( -0.678 -0.678 -0.678) 1.175 4.582 ( 2.939 2.939 2.939) 5.091 4.582 ( 2.939 2.939 2.939) 5.091 4.971 ( -2.284 -2.284 -2.284) 3.956 5.254 ( 0.128 0.128 0.128) 0.222 5.254 ( 0.128 0.128 0.128) 0.222 5.297 ( 0.963 0.963 0.963) 1.667 5.369 ( 0.169 0.169 0.169) 0.294 5.369 ( 0.169 0.169 0.169) 0.294 5.665 ( 2.443 2.443 2.443) 4.231 6.721 ( -0.517 -0.517 -0.517) 0.895 6.727 ( -0.185 -0.185 -0.185) 0.321 6.727 ( -0.185 -0.185 -0.185) 0.321 ======================= Grid point 183 (27/35) ======================= q-point: ( 0.33 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.67e-09 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.133 ( 6.489 4.789 4.789) 9.380 1.182 ( 10.064 2.319 2.319) 10.585 1.596 ( -4.287 -4.566 -4.566) 7.751 1.754 ( -1.634 5.957 5.957) 8.581 1.933 ( 4.034 0.004 0.004) 4.034 1.952 ( 0.974 -3.263 -3.263) 4.716 2.659 ( -3.865 -3.198 -3.198) 5.949 2.720 ( -0.672 -3.332 -3.332) 4.760 3.120 ( 4.312 5.503 5.503) 8.897 3.469 ( -4.540 1.511 1.511) 5.018 3.581 ( 0.702 -2.707 -2.707) 3.893 4.205 ( -0.546 -0.493 -0.493) 0.885 4.562 ( -1.022 5.167 5.167) 7.379 4.703 ( 5.454 0.713 0.713) 5.547 4.928 ( -2.181 -1.506 -1.506) 3.049 5.251 ( -0.141 0.137 0.137) 0.239 5.261 ( 0.292 0.019 0.019) 0.293 5.317 ( 1.036 0.972 0.972) 1.722 5.369 ( -0.102 0.438 0.438) 0.627 5.372 ( 0.085 0.399 0.399) 0.570 5.713 ( 2.358 2.052 2.052) 3.739 6.700 ( -1.167 0.351 0.351) 1.268 6.725 ( 0.024 -0.083 -0.083) 0.120 6.732 ( 0.242 0.034 0.034) 0.247 ======================= Grid point 184 (28/35) ======================= q-point: ( 0.44 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.67e-09 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.237 ( 3.707 3.737 3.737) 6.456 1.356 ( 6.737 -1.443 -1.443) 7.039 1.521 ( -2.843 -5.355 -5.355) 8.089 1.676 ( -4.305 5.748 5.748) 9.199 1.966 ( 0.415 -4.280 -4.280) 6.067 2.013 ( 2.761 -0.188 -0.188) 2.774 2.599 ( -1.940 -4.516 -4.516) 6.674 2.709 ( -0.380 -3.888 -3.888) 5.512 3.184 ( 2.049 6.183 6.183) 8.980 3.405 ( -1.970 3.021 3.021) 4.704 3.593 ( 0.364 -1.714 -1.714) 2.451 4.198 ( -0.201 -0.325 -0.325) 0.501 4.547 ( -0.438 5.327 5.327) 7.546 4.780 ( 2.349 0.717 0.717) 2.559 4.894 ( -1.196 -1.100 -1.100) 1.962 5.249 ( -0.056 0.066 0.066) 0.109 5.264 ( 0.092 -0.005 -0.005) 0.093 5.333 ( 0.560 0.985 0.985) 1.501 5.366 ( -0.192 0.576 0.576) 0.837 5.373 ( 0.014 0.606 0.606) 0.858 5.747 ( 0.995 1.822 1.822) 2.762 6.683 ( -0.515 0.593 0.593) 0.984 6.726 ( 0.017 0.180 0.180) 0.255 6.736 ( 0.099 0.322 0.322) 0.465 ======================= Grid point 192 (29/35) ======================= q-point: ( 0.33 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.67e-09 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.212 ( 2.120 2.120 1.986) 3.596 1.257 ( 6.266 6.266 -0.937) 8.910 1.515 ( -3.486 -3.486 -5.962) 7.736 1.824 ( -1.038 -1.038 3.941) 4.206 1.892 ( 0.284 0.284 -1.694) 1.741 1.960 ( 1.845 1.845 -2.867) 3.877 2.564 ( -5.709 -5.709 -1.614) 8.233 2.681 ( -1.346 -1.346 -7.850) 8.077 3.224 ( 5.120 5.120 6.486) 9.720 3.483 ( -0.636 -0.636 3.450) 3.565 3.549 ( -0.287 -0.287 0.142) 0.430 4.199 ( -0.184 -0.184 -0.897) 0.934 4.622 ( 1.090 1.090 6.298) 6.484 4.745 ( 3.479 3.479 -0.478) 4.943 4.898 ( -1.543 -1.543 -0.827) 2.334 5.249 ( -0.191 -0.191 0.571) 0.631 5.264 ( 0.236 0.236 -0.399) 0.520 5.336 ( 1.021 1.021 0.977) 1.744 5.376 ( 0.210 0.210 0.536) 0.613 5.378 ( 0.262 0.262 0.483) 0.609 5.754 ( 2.035 2.035 1.925) 3.462 6.705 ( -0.209 -0.209 0.984) 1.027 6.713 ( -0.320 -0.320 1.153) 1.238 6.745 ( 0.694 0.694 -0.611) 1.156 ======================= Grid point 193 (30/35) ======================= q-point: ( 0.44 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.67e-09 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.239 ( 0.758 -6.355 0.886) 6.461 1.355 ( 2.750 5.378 -3.132) 6.805 1.478 ( -0.287 -0.116 -9.242) 9.247 1.770 ( -2.481 1.723 4.173) 5.151 1.906 ( 0.308 0.278 -3.235) 3.262 2.005 ( 1.860 -0.864 -1.779) 2.715 2.476 ( -2.816 -7.368 -1.847) 8.102 2.662 ( -0.538 -1.539 -9.004) 9.151 3.301 ( 2.597 5.930 6.999) 9.534 3.457 ( -1.322 2.216 4.193) 4.923 3.557 ( 0.466 -2.100 2.111) 3.014 4.197 ( -0.025 0.174 -1.119) 1.133 4.628 ( -0.043 2.841 5.915) 6.562 4.804 ( 2.118 1.808 0.028) 2.785 4.872 ( -1.033 -1.074 -0.462) 1.560 5.246 ( -0.084 -0.226 0.599) 0.645 5.267 ( 0.065 0.190 -0.434) 0.478 5.352 ( 0.566 1.004 0.973) 1.508 5.376 ( -0.115 0.487 0.603) 0.783 5.382 ( 0.126 0.321 0.572) 0.668 5.783 ( 0.868 1.817 1.824) 2.718 6.695 ( -0.377 0.587 1.293) 1.470 6.715 ( 0.134 -0.725 1.489) 1.662 6.754 ( 0.274 1.016 -0.444) 1.142 ======================= Grid point 202 (31/35) ======================= q-point: ( 0.44 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.67e-09 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.137 ( -3.166 -3.166 -0.228) 4.484 1.452 ( 3.338 3.338 -8.721) 9.917 1.482 ( 0.349 0.349 -10.236) 10.248 1.745 ( -1.893 -1.893 3.449) 4.366 1.962 ( 2.514 2.514 -1.755) 3.965 1.991 ( -0.024 -0.024 -1.744) 1.745 2.356 ( -4.175 -4.175 -1.387) 6.065 2.642 ( -0.559 -0.559 -10.339) 10.369 3.399 ( 3.834 3.834 7.025) 8.875 3.482 ( 0.187 0.187 4.868) 4.875 3.516 ( -1.727 -1.727 4.511) 5.130 4.201 ( 0.154 0.154 -1.560) 1.575 4.658 ( 0.620 0.620 6.029) 6.093 4.837 ( 1.283 1.283 -0.045) 1.815 4.856 ( -0.628 -0.628 -0.067) 0.891 5.243 ( -0.098 -0.098 0.693) 0.706 5.269 ( 0.043 0.043 -0.478) 0.482 5.369 ( 0.608 0.608 0.937) 1.271 5.382 ( 0.104 0.104 0.600) 0.617 5.384 ( -0.007 -0.007 0.621) 0.622 5.809 ( 0.778 0.778 1.797) 2.107 6.703 ( 0.030 0.030 1.721) 1.722 6.705 ( -0.110 -0.110 1.742) 1.749 6.768 ( 0.400 0.400 -0.301) 0.640 ======================= Grid point 273 (32/35) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.67e-09 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.249 ( 0.760 0.760 0.760) 1.317 1.249 ( 0.760 0.760 0.760) 1.317 1.402 ( -5.430 -5.430 -5.430) 9.405 1.864 ( -0.517 -0.517 -0.517) 0.895 1.864 ( -0.517 -0.517 -0.517) 0.895 1.947 ( 1.591 1.591 1.591) 2.755 2.532 ( -4.438 -4.438 -4.438) 7.686 2.532 ( -4.438 -4.438 -4.438) 7.686 3.341 ( 5.614 5.614 5.614) 9.724 3.546 ( 1.194 1.194 1.194) 2.068 3.546 ( 1.194 1.194 1.194) 2.068 4.187 ( -0.395 -0.395 -0.395) 0.685 4.735 ( 2.325 2.325 2.325) 4.027 4.735 ( 2.325 2.325 2.325) 4.027 4.881 ( -0.965 -0.965 -0.965) 1.671 5.258 ( 0.019 0.019 0.019) 0.033 5.258 ( 0.019 0.019 0.019) 0.033 5.355 ( 0.987 0.987 0.987) 1.709 5.386 ( 0.354 0.354 0.354) 0.613 5.386 ( 0.354 0.354 0.354) 0.613 5.792 ( 1.891 1.891 1.891) 3.276 6.721 ( 0.485 0.485 0.485) 0.840 6.734 ( 0.388 0.388 0.388) 0.672 6.734 ( 0.388 0.388 0.388) 0.672 ======================= Grid point 274 (33/35) ======================= q-point: ( 0.44 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.67e-09 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.248 ( 0.001 -3.493 -3.493) 4.940 1.265 ( 0.087 -3.415 -3.415) 4.830 1.331 ( -1.660 -4.490 -4.490) 6.564 1.849 ( -0.410 -0.343 -0.343) 0.635 1.862 ( -0.023 3.204 3.204) 4.531 1.981 ( 1.231 -0.957 -0.957) 1.830 2.426 ( -3.267 -4.126 -4.126) 6.687 2.510 ( -0.661 -5.858 -5.858) 8.311 3.426 ( 2.883 5.876 5.876) 8.795 3.529 ( -0.997 3.164 3.164) 4.584 3.586 ( 1.133 0.807 0.807) 1.609 4.183 ( -0.095 -0.458 -0.458) 0.655 4.727 ( -0.237 3.937 3.937) 5.572 4.809 ( 2.447 0.756 0.756) 2.671 4.862 ( -0.877 -0.521 -0.521) 1.145 5.254 ( -0.103 0.143 0.143) 0.227 5.261 ( 0.072 -0.125 -0.125) 0.191 5.371 ( 0.551 0.935 0.935) 1.433 5.387 ( -0.067 0.520 0.520) 0.738 5.392 ( 0.180 0.384 0.384) 0.572 5.819 ( 0.801 1.775 1.775) 2.635 6.720 ( -0.226 1.159 1.159) 1.655 6.739 ( 0.294 0.503 0.503) 0.770 6.748 ( 0.403 0.325 0.325) 0.612 ======================= Grid point 283 (34/35) ======================= q-point: ( 0.44 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.67e-09 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.132 ( -3.838 -3.838 -0.201) 5.431 1.268 ( -0.014 -0.014 -9.527) 9.527 1.278 ( -1.164 -1.164 -10.221) 10.353 1.833 ( -0.305 -0.305 5.333) 5.350 1.937 ( 2.617 2.617 -0.874) 3.803 1.969 ( -0.179 -0.179 -0.723) 0.766 2.331 ( -3.862 -3.862 -1.194) 5.591 2.455 ( -1.003 -1.003 -9.130) 9.240 3.517 ( 3.377 3.377 5.217) 7.073 3.567 ( 0.438 0.438 3.772) 3.823 3.588 ( -0.236 -0.236 2.820) 2.840 4.178 ( -0.092 -0.092 -0.893) 0.902 4.765 ( 0.572 0.572 4.915) 4.981 4.836 ( 1.414 1.414 -0.129) 2.003 4.853 ( -0.439 -0.439 -0.156) 0.639 5.253 ( -0.076 -0.076 0.365) 0.381 5.261 ( 0.029 0.029 -0.343) 0.345 5.386 ( 0.547 0.547 0.815) 1.124 5.394 ( 0.116 0.116 0.555) 0.579 5.396 ( 0.059 0.059 0.504) 0.511 5.844 ( 0.746 0.746 1.719) 2.017 6.735 ( 0.229 0.229 1.507) 1.541 6.737 ( 0.046 0.046 1.528) 1.529 6.762 ( 0.489 0.489 -0.313) 0.759 ======================= Grid point 364 (35/35) ======================= q-point: ( 0.44 0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.67e-09 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.129 ( -2.795 -2.795 -2.795) 4.842 1.129 ( -2.795 -2.795 -2.795) 4.842 1.131 ( -3.106 -3.106 -3.106) 5.380 1.927 ( 1.696 1.696 1.696) 2.938 1.927 ( 1.696 1.696 1.696) 2.938 1.960 ( -0.314 -0.314 -0.314) 0.543 2.314 ( -2.599 -2.599 -2.599) 4.501 2.314 ( -2.599 -2.599 -2.599) 4.501 3.592 ( 2.580 2.580 2.580) 4.469 3.617 ( 0.833 0.833 0.833) 1.443 3.617 ( 0.833 0.833 0.833) 1.443 4.167 ( -0.283 -0.283 -0.283) 0.491 4.833 ( 0.978 0.978 0.978) 1.694 4.833 ( 0.978 0.978 0.978) 1.694 4.850 ( -0.202 -0.202 -0.202) 0.349 5.257 ( -0.029 -0.029 -0.029) 0.051 5.257 ( -0.029 -0.029 -0.029) 0.051 5.398 ( 0.419 0.419 0.419) 0.725 5.402 ( 0.161 0.161 0.161) 0.278 5.402 ( 0.161 0.161 0.161) 0.278 5.868 ( 0.714 0.714 0.714) 1.237 6.756 ( 0.462 0.462 0.462) 0.799 6.758 ( 0.298 0.298 0.298) 0.516 6.758 ( 0.298 0.298 0.298) 0.516 =================== 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 3/17496 10.0 398.361 398.361 398.361 -0.000 -0.000 0.000 3/17496 20.0 125.647 125.647 125.647 -0.000 -0.000 0.000 3/17496 30.0 75.550 75.550 75.550 0.000 -0.000 0.000 3/17496 40.0 51.914 51.914 51.914 0.000 -0.000 0.000 3/17496 50.0 38.236 38.236 38.236 0.000 -0.000 0.000 3/17496 60.0 29.758 29.758 29.758 0.000 -0.000 0.000 3/17496 70.0 24.191 24.191 24.191 0.000 -0.000 0.000 3/17496 80.0 20.334 20.334 20.334 0.000 -0.000 0.000 3/17496 90.0 17.533 17.533 17.533 0.000 -0.000 0.000 3/17496 100.0 15.417 15.417 15.417 0.000 -0.000 0.000 3/17496 110.0 13.766 13.766 13.766 0.000 -0.000 0.000 3/17496 120.0 12.444 12.444 12.444 0.000 -0.000 0.000 3/17496 130.0 11.360 11.360 11.360 0.000 -0.000 0.000 3/17496 140.0 10.455 10.455 10.455 0.000 -0.000 0.000 3/17496 150.0 9.689 9.689 9.689 0.000 -0.000 0.000 3/17496 160.0 9.030 9.030 9.030 0.000 -0.000 0.000 3/17496 170.0 8.458 8.458 8.458 0.000 -0.000 0.000 3/17496 180.0 7.957 7.957 7.957 0.000 -0.000 0.000 3/17496 190.0 7.513 7.513 7.513 0.000 -0.000 0.000 3/17496 200.0 7.117 7.117 7.117 0.000 -0.000 0.000 3/17496 210.0 6.762 6.762 6.762 0.000 -0.000 0.000 3/17496 220.0 6.442 6.442 6.442 0.000 -0.000 0.000 3/17496 230.0 6.151 6.151 6.151 0.000 -0.000 0.000 3/17496 240.0 5.886 5.886 5.886 0.000 -0.000 0.000 3/17496 250.0 5.644 5.644 5.644 0.000 -0.000 0.000 3/17496 260.0 5.421 5.421 5.421 0.000 -0.000 0.000 3/17496 270.0 5.215 5.215 5.215 0.000 -0.000 0.000 3/17496 280.0 5.025 5.025 5.025 0.000 -0.000 0.000 3/17496 290.0 4.848 4.848 4.848 0.000 -0.000 0.000 3/17496 300.0 4.684 4.684 4.684 0.000 -0.000 0.000 3/17496 310.0 4.530 4.530 4.530 0.000 -0.000 0.000 3/17496 320.0 4.386 4.386 4.386 0.000 -0.000 0.000 3/17496 330.0 4.252 4.252 4.252 0.000 -0.000 0.000 3/17496 340.0 4.125 4.125 4.125 0.000 -0.000 0.000 3/17496 350.0 4.006 4.006 4.006 0.000 -0.000 0.000 3/17496 360.0 3.894 3.894 3.894 0.000 -0.000 0.000 3/17496 370.0 3.787 3.787 3.787 0.000 -0.000 0.000 3/17496 380.0 3.687 3.687 3.687 0.000 -0.000 0.000 3/17496 390.0 3.592 3.592 3.592 0.000 -0.000 0.000 3/17496 400.0 3.501 3.501 3.501 0.000 -0.000 0.000 3/17496 410.0 3.415 3.415 3.415 0.000 -0.000 0.000 3/17496 420.0 3.334 3.334 3.334 0.000 -0.000 0.000 3/17496 430.0 3.256 3.256 3.256 0.000 -0.000 0.000 3/17496 440.0 3.181 3.181 3.181 0.000 -0.000 0.000 3/17496 450.0 3.110 3.110 3.110 0.000 -0.000 0.000 3/17496 460.0 3.043 3.043 3.043 0.000 -0.000 0.000 3/17496 470.0 2.978 2.978 2.978 0.000 -0.000 0.000 3/17496 480.0 2.916 2.916 2.916 0.000 -0.000 0.000 3/17496 490.0 2.856 2.856 2.856 0.000 -0.000 0.000 3/17496 500.0 2.799 2.799 2.799 0.000 -0.000 0.000 3/17496 510.0 2.744 2.744 2.744 0.000 -0.000 0.000 3/17496 520.0 2.691 2.691 2.691 0.000 -0.000 0.000 3/17496 530.0 2.640 2.640 2.640 0.000 -0.000 0.000 3/17496 540.0 2.591 2.591 2.591 0.000 -0.000 0.000 3/17496 550.0 2.544 2.544 2.544 0.000 -0.000 0.000 3/17496 560.0 2.499 2.499 2.499 0.000 -0.000 0.000 3/17496 570.0 2.455 2.455 2.455 0.000 -0.000 0.000 3/17496 580.0 2.412 2.412 2.412 0.000 -0.000 0.000 3/17496 590.0 2.372 2.372 2.372 0.000 -0.000 0.000 3/17496 600.0 2.332 2.332 2.332 0.000 -0.000 0.000 3/17496 610.0 2.294 2.294 2.294 0.000 -0.000 0.000 3/17496 620.0 2.257 2.257 2.257 0.000 -0.000 0.000 3/17496 630.0 2.221 2.221 2.221 0.000 -0.000 0.000 3/17496 640.0 2.186 2.186 2.186 0.000 -0.000 0.000 3/17496 650.0 2.153 2.153 2.153 0.000 -0.000 0.000 3/17496 660.0 2.120 2.120 2.120 0.000 -0.000 0.000 3/17496 670.0 2.089 2.089 2.089 0.000 -0.000 0.000 3/17496 680.0 2.058 2.058 2.058 0.000 -0.000 0.000 3/17496 690.0 2.028 2.028 2.028 0.000 -0.000 0.000 3/17496 700.0 1.999 1.999 1.999 0.000 -0.000 0.000 3/17496 710.0 1.971 1.971 1.971 0.000 -0.000 0.000 3/17496 720.0 1.944 1.944 1.944 0.000 -0.000 0.000 3/17496 730.0 1.917 1.917 1.917 0.000 -0.000 0.000 3/17496 740.0 1.891 1.891 1.891 0.000 -0.000 0.000 3/17496 750.0 1.866 1.866 1.866 0.000 -0.000 0.000 3/17496 760.0 1.842 1.842 1.842 0.000 -0.000 0.000 3/17496 770.0 1.818 1.818 1.818 0.000 -0.000 0.000 3/17496 780.0 1.795 1.795 1.795 0.000 -0.000 0.000 3/17496 790.0 1.772 1.772 1.772 0.000 -0.000 0.000 3/17496 800.0 1.750 1.750 1.750 0.000 -0.000 0.000 3/17496 810.0 1.728 1.728 1.728 0.000 -0.000 0.000 3/17496 820.0 1.707 1.707 1.707 0.000 -0.000 0.000 3/17496 830.0 1.687 1.687 1.687 0.000 -0.000 0.000 3/17496 840.0 1.667 1.667 1.667 0.000 -0.000 0.000 3/17496 850.0 1.647 1.647 1.647 0.000 -0.000 0.000 3/17496 860.0 1.628 1.628 1.628 0.000 -0.000 0.000 3/17496 870.0 1.609 1.609 1.609 0.000 -0.000 0.000 3/17496 880.0 1.591 1.591 1.591 0.000 -0.000 0.000 3/17496 890.0 1.573 1.573 1.573 0.000 -0.000 0.000 3/17496 900.0 1.556 1.556 1.556 0.000 -0.000 0.000 3/17496 910.0 1.539 1.539 1.539 0.000 -0.000 0.000 3/17496 920.0 1.522 1.522 1.522 0.000 -0.000 0.000 3/17496 930.0 1.506 1.506 1.506 0.000 -0.000 0.000 3/17496 940.0 1.490 1.490 1.490 0.000 -0.000 0.000 3/17496 950.0 1.474 1.474 1.474 0.000 -0.000 0.000 3/17496 960.0 1.459 1.459 1.459 0.000 -0.000 0.000 3/17496 970.0 1.444 1.444 1.444 0.000 -0.000 0.000 3/17496 980.0 1.429 1.429 1.429 0.000 -0.000 0.000 3/17496 990.0 1.415 1.415 1.415 0.000 -0.000 0.000 3/17496 1000.0 1.401 1.401 1.401 0.000 -0.000 0.000 3/17496 Thermal conductivity related properties were written into "kappa-m999.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:17:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|