----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:45:19]------------------------- 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: P-43m (215) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.417313080000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.417313080000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.417313080000000 Atomic positions (fractional): *1 S 0.24570187739898 0.75429812260102 0.75429812260102 32.065 2 S 0.75429812260102 0.75429812260102 0.24570187739898 32.065 3 S 0.75429812260102 0.24570187739898 0.75429812260102 32.065 4 S 0.24570187739898 0.24570187739898 0.24570187739898 32.065 *5 Cu 0.00000000000000 0.00000000000000 0.50000000000000 63.546 6 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 7 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546 *8 Ta 0.00000000000000 0.00000000000000 0.00000000000000 180.948 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.417313080000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.417313080000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.417313080000000 Atomic positions (fractional): *1 S 0.24570187739898 0.75429812260102 0.75429812260102 32.065 > 1 2 S 0.75429812260102 0.75429812260102 0.24570187739898 32.065 > 2 3 S 0.75429812260102 0.24570187739898 0.75429812260102 32.065 > 3 4 S 0.24570187739898 0.24570187739898 0.24570187739898 32.065 > 4 *5 Cu 0.00000000000000 0.00000000000000 0.50000000000000 63.546 > 5 6 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 > 6 7 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546 > 7 *8 Ta 0.00000000000000 0.00000000000000 0.00000000000000 180.948 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.834626159999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.834626159999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.834626159999999 Atomic positions (fractional): *1 S 0.12285093869949 0.37714906130051 0.37714906130051 32.065 > 1 2 S 0.62285093869949 0.37714906130051 0.37714906130051 32.065 > 1 3 S 0.12285093869949 0.87714906130051 0.37714906130051 32.065 > 1 4 S 0.62285093869949 0.87714906130051 0.37714906130051 32.065 > 1 5 S 0.12285093869949 0.37714906130051 0.87714906130051 32.065 > 1 6 S 0.62285093869949 0.37714906130051 0.87714906130051 32.065 > 1 7 S 0.12285093869949 0.87714906130051 0.87714906130051 32.065 > 1 8 S 0.62285093869949 0.87714906130051 0.87714906130051 32.065 > 1 9 S 0.37714906130051 0.37714906130051 0.12285093869949 32.065 > 2 10 S 0.87714906130051 0.37714906130051 0.12285093869949 32.065 > 2 11 S 0.37714906130051 0.87714906130051 0.12285093869949 32.065 > 2 12 S 0.87714906130051 0.87714906130051 0.12285093869949 32.065 > 2 13 S 0.37714906130051 0.37714906130051 0.62285093869949 32.065 > 2 14 S 0.87714906130051 0.37714906130051 0.62285093869949 32.065 > 2 15 S 0.37714906130051 0.87714906130051 0.62285093869949 32.065 > 2 16 S 0.87714906130051 0.87714906130051 0.62285093869949 32.065 > 2 17 S 0.37714906130051 0.12285093869949 0.37714906130051 32.065 > 3 18 S 0.87714906130051 0.12285093869949 0.37714906130051 32.065 > 3 19 S 0.37714906130051 0.62285093869949 0.37714906130051 32.065 > 3 20 S 0.87714906130051 0.62285093869949 0.37714906130051 32.065 > 3 21 S 0.37714906130051 0.12285093869949 0.87714906130051 32.065 > 3 22 S 0.87714906130051 0.12285093869949 0.87714906130051 32.065 > 3 23 S 0.37714906130051 0.62285093869949 0.87714906130051 32.065 > 3 24 S 0.87714906130051 0.62285093869949 0.87714906130051 32.065 > 3 25 S 0.12285093869949 0.12285093869949 0.12285093869949 32.065 > 4 26 S 0.62285093869949 0.12285093869949 0.12285093869949 32.065 > 4 27 S 0.12285093869949 0.62285093869949 0.12285093869949 32.065 > 4 28 S 0.62285093869949 0.62285093869949 0.12285093869949 32.065 > 4 29 S 0.12285093869949 0.12285093869949 0.62285093869949 32.065 > 4 30 S 0.62285093869949 0.12285093869949 0.62285093869949 32.065 > 4 31 S 0.12285093869949 0.62285093869949 0.62285093869949 32.065 > 4 32 S 0.62285093869949 0.62285093869949 0.62285093869949 32.065 > 4 *33 Cu 0.00000000000000 0.00000000000000 0.25000000000000 63.546 > 5 34 Cu 0.50000000000000 0.00000000000000 0.25000000000000 63.546 > 5 35 Cu 0.00000000000000 0.50000000000000 0.25000000000000 63.546 > 5 36 Cu 0.50000000000000 0.50000000000000 0.25000000000000 63.546 > 5 37 Cu 0.00000000000000 0.00000000000000 0.75000000000000 63.546 > 5 38 Cu 0.50000000000000 0.00000000000000 0.75000000000000 63.546 > 5 39 Cu 0.00000000000000 0.50000000000000 0.75000000000000 63.546 > 5 40 Cu 0.50000000000000 0.50000000000000 0.75000000000000 63.546 > 5 41 Cu 0.00000000000000 0.25000000000000 0.00000000000000 63.546 > 6 42 Cu 0.50000000000000 0.25000000000000 0.00000000000000 63.546 > 6 43 Cu 0.00000000000000 0.75000000000000 0.00000000000000 63.546 > 6 44 Cu 0.50000000000000 0.75000000000000 0.00000000000000 63.546 > 6 45 Cu 0.00000000000000 0.25000000000000 0.50000000000000 63.546 > 6 46 Cu 0.50000000000000 0.25000000000000 0.50000000000000 63.546 > 6 47 Cu 0.00000000000000 0.75000000000000 0.50000000000000 63.546 > 6 48 Cu 0.50000000000000 0.75000000000000 0.50000000000000 63.546 > 6 49 Cu 0.25000000000000 0.00000000000000 0.00000000000000 63.546 > 7 50 Cu 0.75000000000000 0.00000000000000 0.00000000000000 63.546 > 7 51 Cu 0.25000000000000 0.50000000000000 0.00000000000000 63.546 > 7 52 Cu 0.75000000000000 0.50000000000000 0.00000000000000 63.546 > 7 53 Cu 0.25000000000000 0.00000000000000 0.50000000000000 63.546 > 7 54 Cu 0.75000000000000 0.00000000000000 0.50000000000000 63.546 > 7 55 Cu 0.25000000000000 0.50000000000000 0.50000000000000 63.546 > 7 56 Cu 0.75000000000000 0.50000000000000 0.50000000000000 63.546 > 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 ---------------------------- 6.5234677 0.0000000 0.0000000 0.0000000 6.5234677 0.0000000 0.0000000 0.0000000 6.5234677 -------------------------- Born effective charges -------------------------- 1 S -0.6761141 0.4313303 0.4313303 0.4313303 -0.6761141 -0.4313303 0.4313303 -0.4313303 -0.6761141 2 S -0.6761141 -0.4313303 0.4313303 -0.4313303 -0.6761141 0.4313303 0.4313303 0.4313303 -0.6761141 3 S -0.6761141 0.4313303 -0.4313303 0.4313303 -0.6761141 0.4313303 -0.4313303 0.4313303 -0.6761141 4 S -0.6761141 -0.4313303 -0.4313303 -0.4313303 -0.6761141 -0.4313303 -0.4313303 -0.4313303 -0.6761141 5 Cu 0.3599515 0.0000000 0.0000000 0.0000000 0.3599515 0.0000000 0.0000000 0.0000000 0.0290543 6 Cu 0.3599515 0.0000000 0.0000000 0.0000000 0.0290543 0.0000000 0.0000000 0.0000000 0.3599515 7 Cu 0.0290543 0.0000000 0.0000000 0.0000000 0.3599515 0.0000000 0.0000000 0.0000000 0.3599515 8 Ta 1.9554992 0.0000000 0.0000000 0.0000000 1.9554992 0.0000000 0.0000000 0.0000000 1.9554992 ---------------------------------------------------------------------------- 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: 0.053 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.055 --------------------------------- 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: 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 (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 2026-01-07 23:45:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:45:21]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-43m (215) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.417313080000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.417313080000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.417313080000000 Atomic positions (fractional): 1 S 0.24570187739898 0.75429812260102 0.75429812260102 32.065 2 S 0.75429812260102 0.75429812260102 0.24570187739898 32.065 3 S 0.75429812260102 0.24570187739898 0.75429812260102 32.065 4 S 0.24570187739898 0.24570187739898 0.24570187739898 32.065 5 Cu 0.00000000000000 0.00000000000000 0.50000000000000 63.546 6 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 7 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546 8 Ta 0.00000000000000 0.00000000000000 0.00000000000000 180.948 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.834626159999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.834626159999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.834626159999999 Atomic positions (fractional): 1 S 0.12285093869949 0.37714906130051 0.37714906130051 32.065 > 1 2 S 0.62285093869949 0.37714906130051 0.37714906130051 32.065 > 1 3 S 0.12285093869949 0.87714906130051 0.37714906130051 32.065 > 1 4 S 0.62285093869949 0.87714906130051 0.37714906130051 32.065 > 1 5 S 0.12285093869949 0.37714906130051 0.87714906130051 32.065 > 1 6 S 0.62285093869949 0.37714906130051 0.87714906130051 32.065 > 1 7 S 0.12285093869949 0.87714906130051 0.87714906130051 32.065 > 1 8 S 0.62285093869949 0.87714906130051 0.87714906130051 32.065 > 1 9 S 0.37714906130051 0.37714906130051 0.12285093869949 32.065 > 9 10 S 0.87714906130051 0.37714906130051 0.12285093869949 32.065 > 9 11 S 0.37714906130051 0.87714906130051 0.12285093869949 32.065 > 9 12 S 0.87714906130051 0.87714906130051 0.12285093869949 32.065 > 9 13 S 0.37714906130051 0.37714906130051 0.62285093869949 32.065 > 9 14 S 0.87714906130051 0.37714906130051 0.62285093869949 32.065 > 9 15 S 0.37714906130051 0.87714906130051 0.62285093869949 32.065 > 9 16 S 0.87714906130051 0.87714906130051 0.62285093869949 32.065 > 9 17 S 0.37714906130051 0.12285093869949 0.37714906130051 32.065 > 17 18 S 0.87714906130051 0.12285093869949 0.37714906130051 32.065 > 17 19 S 0.37714906130051 0.62285093869949 0.37714906130051 32.065 > 17 20 S 0.87714906130051 0.62285093869949 0.37714906130051 32.065 > 17 21 S 0.37714906130051 0.12285093869949 0.87714906130051 32.065 > 17 22 S 0.87714906130051 0.12285093869949 0.87714906130051 32.065 > 17 23 S 0.37714906130051 0.62285093869949 0.87714906130051 32.065 > 17 24 S 0.87714906130051 0.62285093869949 0.87714906130051 32.065 > 17 25 S 0.12285093869949 0.12285093869949 0.12285093869949 32.065 > 25 26 S 0.62285093869949 0.12285093869949 0.12285093869949 32.065 > 25 27 S 0.12285093869949 0.62285093869949 0.12285093869949 32.065 > 25 28 S 0.62285093869949 0.62285093869949 0.12285093869949 32.065 > 25 29 S 0.12285093869949 0.12285093869949 0.62285093869949 32.065 > 25 30 S 0.62285093869949 0.12285093869949 0.62285093869949 32.065 > 25 31 S 0.12285093869949 0.62285093869949 0.62285093869949 32.065 > 25 32 S 0.62285093869949 0.62285093869949 0.62285093869949 32.065 > 25 33 Cu 0.00000000000000 0.00000000000000 0.25000000000000 63.546 > 33 34 Cu 0.50000000000000 0.00000000000000 0.25000000000000 63.546 > 33 35 Cu 0.00000000000000 0.50000000000000 0.25000000000000 63.546 > 33 36 Cu 0.50000000000000 0.50000000000000 0.25000000000000 63.546 > 33 37 Cu 0.00000000000000 0.00000000000000 0.75000000000000 63.546 > 33 38 Cu 0.50000000000000 0.00000000000000 0.75000000000000 63.546 > 33 39 Cu 0.00000000000000 0.50000000000000 0.75000000000000 63.546 > 33 40 Cu 0.50000000000000 0.50000000000000 0.75000000000000 63.546 > 33 41 Cu 0.00000000000000 0.25000000000000 0.00000000000000 63.546 > 41 42 Cu 0.50000000000000 0.25000000000000 0.00000000000000 63.546 > 41 43 Cu 0.00000000000000 0.75000000000000 0.00000000000000 63.546 > 41 44 Cu 0.50000000000000 0.75000000000000 0.00000000000000 63.546 > 41 45 Cu 0.00000000000000 0.25000000000000 0.50000000000000 63.546 > 41 46 Cu 0.50000000000000 0.25000000000000 0.50000000000000 63.546 > 41 47 Cu 0.00000000000000 0.75000000000000 0.50000000000000 63.546 > 41 48 Cu 0.50000000000000 0.75000000000000 0.50000000000000 63.546 > 41 49 Cu 0.25000000000000 0.00000000000000 0.00000000000000 63.546 > 49 50 Cu 0.75000000000000 0.00000000000000 0.00000000000000 63.546 > 49 51 Cu 0.25000000000000 0.50000000000000 0.00000000000000 63.546 > 49 52 Cu 0.75000000000000 0.50000000000000 0.00000000000000 63.546 > 49 53 Cu 0.25000000000000 0.00000000000000 0.50000000000000 63.546 > 49 54 Cu 0.75000000000000 0.00000000000000 0.50000000000000 63.546 > 49 55 Cu 0.25000000000000 0.50000000000000 0.50000000000000 63.546 > 49 56 Cu 0.75000000000000 0.50000000000000 0.50000000000000 63.546 > 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 ---------------------------- 6.5234677 0.0000000 0.0000000 0.0000000 6.5234677 0.0000000 0.0000000 0.0000000 6.5234677 -------------------------- Born effective charges -------------------------- 1 S -0.6761141 0.4313303 0.4313303 0.4313303 -0.6761141 -0.4313303 0.4313303 -0.4313303 -0.6761141 2 S -0.6761141 -0.4313303 0.4313303 -0.4313303 -0.6761141 0.4313303 0.4313303 0.4313303 -0.6761141 3 S -0.6761141 0.4313303 -0.4313303 0.4313303 -0.6761141 0.4313303 -0.4313303 0.4313303 -0.6761141 4 S -0.6761141 -0.4313303 -0.4313303 -0.4313303 -0.6761141 -0.4313303 -0.4313303 -0.4313303 -0.6761141 5 Cu 0.3599515 0.0000000 0.0000000 0.0000000 0.3599515 0.0000000 0.0000000 0.0000000 0.0290543 6 Cu 0.3599515 0.0000000 0.0000000 0.0000000 0.0290543 0.0000000 0.0000000 0.0000000 0.3599515 7 Cu 0.0290543 0.0000000 0.0000000 0.0000000 0.3599515 0.0000000 0.0000000 0.0000000 0.3599515 8 Ta 1.9554992 0.0000000 0.0000000 0.0000000 1.9554992 0.0000000 0.0000000 0.0000000 1.9554992 ---------------------------------------------------------------------------- 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[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] 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: 0.00000024 (yxz) 0.00000024 (yxz) 0.00000024 (yzx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:45:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:45:24]------------------------- 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: P-43m (215) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.417313080000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.417313080000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.417313080000000 Atomic positions (fractional): 1 S 0.24570187739898 0.75429812260102 0.75429812260102 32.065 2 S 0.75429812260102 0.75429812260102 0.24570187739898 32.065 3 S 0.75429812260102 0.24570187739898 0.75429812260102 32.065 4 S 0.24570187739898 0.24570187739898 0.24570187739898 32.065 5 Cu 0.00000000000000 0.00000000000000 0.50000000000000 63.546 6 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 7 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546 8 Ta 0.00000000000000 0.00000000000000 0.00000000000000 180.948 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.834626159999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.834626159999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.834626159999999 Atomic positions (fractional): 1 S 0.12285093869949 0.37714906130051 0.37714906130051 32.065 > 1 2 S 0.62285093869949 0.37714906130051 0.37714906130051 32.065 > 1 3 S 0.12285093869949 0.87714906130051 0.37714906130051 32.065 > 1 4 S 0.62285093869949 0.87714906130051 0.37714906130051 32.065 > 1 5 S 0.12285093869949 0.37714906130051 0.87714906130051 32.065 > 1 6 S 0.62285093869949 0.37714906130051 0.87714906130051 32.065 > 1 7 S 0.12285093869949 0.87714906130051 0.87714906130051 32.065 > 1 8 S 0.62285093869949 0.87714906130051 0.87714906130051 32.065 > 1 9 S 0.37714906130051 0.37714906130051 0.12285093869949 32.065 > 9 10 S 0.87714906130051 0.37714906130051 0.12285093869949 32.065 > 9 11 S 0.37714906130051 0.87714906130051 0.12285093869949 32.065 > 9 12 S 0.87714906130051 0.87714906130051 0.12285093869949 32.065 > 9 13 S 0.37714906130051 0.37714906130051 0.62285093869949 32.065 > 9 14 S 0.87714906130051 0.37714906130051 0.62285093869949 32.065 > 9 15 S 0.37714906130051 0.87714906130051 0.62285093869949 32.065 > 9 16 S 0.87714906130051 0.87714906130051 0.62285093869949 32.065 > 9 17 S 0.37714906130051 0.12285093869949 0.37714906130051 32.065 > 17 18 S 0.87714906130051 0.12285093869949 0.37714906130051 32.065 > 17 19 S 0.37714906130051 0.62285093869949 0.37714906130051 32.065 > 17 20 S 0.87714906130051 0.62285093869949 0.37714906130051 32.065 > 17 21 S 0.37714906130051 0.12285093869949 0.87714906130051 32.065 > 17 22 S 0.87714906130051 0.12285093869949 0.87714906130051 32.065 > 17 23 S 0.37714906130051 0.62285093869949 0.87714906130051 32.065 > 17 24 S 0.87714906130051 0.62285093869949 0.87714906130051 32.065 > 17 25 S 0.12285093869949 0.12285093869949 0.12285093869949 32.065 > 25 26 S 0.62285093869949 0.12285093869949 0.12285093869949 32.065 > 25 27 S 0.12285093869949 0.62285093869949 0.12285093869949 32.065 > 25 28 S 0.62285093869949 0.62285093869949 0.12285093869949 32.065 > 25 29 S 0.12285093869949 0.12285093869949 0.62285093869949 32.065 > 25 30 S 0.62285093869949 0.12285093869949 0.62285093869949 32.065 > 25 31 S 0.12285093869949 0.62285093869949 0.62285093869949 32.065 > 25 32 S 0.62285093869949 0.62285093869949 0.62285093869949 32.065 > 25 33 Cu 0.00000000000000 0.00000000000000 0.25000000000000 63.546 > 33 34 Cu 0.50000000000000 0.00000000000000 0.25000000000000 63.546 > 33 35 Cu 0.00000000000000 0.50000000000000 0.25000000000000 63.546 > 33 36 Cu 0.50000000000000 0.50000000000000 0.25000000000000 63.546 > 33 37 Cu 0.00000000000000 0.00000000000000 0.75000000000000 63.546 > 33 38 Cu 0.50000000000000 0.00000000000000 0.75000000000000 63.546 > 33 39 Cu 0.00000000000000 0.50000000000000 0.75000000000000 63.546 > 33 40 Cu 0.50000000000000 0.50000000000000 0.75000000000000 63.546 > 33 41 Cu 0.00000000000000 0.25000000000000 0.00000000000000 63.546 > 41 42 Cu 0.50000000000000 0.25000000000000 0.00000000000000 63.546 > 41 43 Cu 0.00000000000000 0.75000000000000 0.00000000000000 63.546 > 41 44 Cu 0.50000000000000 0.75000000000000 0.00000000000000 63.546 > 41 45 Cu 0.00000000000000 0.25000000000000 0.50000000000000 63.546 > 41 46 Cu 0.50000000000000 0.25000000000000 0.50000000000000 63.546 > 41 47 Cu 0.00000000000000 0.75000000000000 0.50000000000000 63.546 > 41 48 Cu 0.50000000000000 0.75000000000000 0.50000000000000 63.546 > 41 49 Cu 0.25000000000000 0.00000000000000 0.00000000000000 63.546 > 49 50 Cu 0.75000000000000 0.00000000000000 0.00000000000000 63.546 > 49 51 Cu 0.25000000000000 0.50000000000000 0.00000000000000 63.546 > 49 52 Cu 0.75000000000000 0.50000000000000 0.00000000000000 63.546 > 49 53 Cu 0.25000000000000 0.00000000000000 0.50000000000000 63.546 > 49 54 Cu 0.75000000000000 0.00000000000000 0.50000000000000 63.546 > 49 55 Cu 0.25000000000000 0.50000000000000 0.50000000000000 63.546 > 49 56 Cu 0.75000000000000 0.50000000000000 0.50000000000000 63.546 > 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 ---------------------------- 6.5234677 0.0000000 0.0000000 0.0000000 6.5234677 0.0000000 0.0000000 0.0000000 6.5234677 -------------------------- Born effective charges -------------------------- 1 S -0.6761141 0.4313303 0.4313303 0.4313303 -0.6761141 -0.4313303 0.4313303 -0.4313303 -0.6761141 2 S -0.6761141 -0.4313303 0.4313303 -0.4313303 -0.6761141 0.4313303 0.4313303 0.4313303 -0.6761141 3 S -0.6761141 0.4313303 -0.4313303 0.4313303 -0.6761141 0.4313303 -0.4313303 0.4313303 -0.6761141 4 S -0.6761141 -0.4313303 -0.4313303 -0.4313303 -0.6761141 -0.4313303 -0.4313303 -0.4313303 -0.6761141 5 Cu 0.3599515 0.0000000 0.0000000 0.0000000 0.3599515 0.0000000 0.0000000 0.0000000 0.0290543 6 Cu 0.3599515 0.0000000 0.0000000 0.0000000 0.0290543 0.0000000 0.0000000 0.0000000 0.3599515 7 Cu 0.0290543 0.0000000 0.0000000 0.0000000 0.3599515 0.0000000 0.0000000 0.0000000 0.3599515 8 Ta 1.9554992 0.0000000 0.0000000 0.0000000 1.9554992 0.0000000 0.0000000 0.0000000 1.9554992 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000024 (yxz) 0.00000024 (yxz) 0.00000024 (yzx) 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 ... [ 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: 0.77, Number of G-points: 305, Lambda: 0.20 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: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-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 2.620 ( 0.000 0.000 0.000) 0.000 2.620 ( 0.000 0.000 0.000) 0.000 2.620 ( 0.000 0.000 0.000) 0.000 3.646 ( 0.000 -0.000 0.000) 0.000 3.646 ( 0.000 0.000 0.000) 0.000 3.646 ( 0.000 0.000 0.000) 0.000 5.841 ( 0.000 0.000 0.000) 0.000 5.841 ( 0.000 0.000 0.000) 0.000 5.841 ( 0.000 0.000 0.000) 0.000 7.114 ( -0.000 -0.000 0.000) 0.000 7.114 ( 0.000 0.000 0.000) 0.000 7.114 ( -0.000 -0.000 0.000) 0.000 7.522 ( -0.000 -0.000 0.000) 0.000 7.522 ( 0.000 -0.000 0.000) 0.000 7.522 ( 0.000 0.000 0.000) 0.000 8.166 ( 0.000 0.000 0.000) 0.000 8.166 ( -0.000 -0.000 0.000) 0.000 12.383 ( 0.000 0.000 0.000) 0.000 12.383 ( -0.000 -0.000 0.000) 0.000 12.383 ( 0.000 0.000 0.000) 0.000 12.431 ( 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: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 3.67e-09 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.383 ( 18.273 0.000 0.000) 18.273 0.383 ( 18.273 0.000 0.000) 18.273 0.909 ( 42.880 0.000 0.000) 42.880 2.591 ( -2.833 0.000 0.000) 2.833 2.591 ( -2.833 0.000 0.000) 2.833 2.639 ( 1.703 0.000 0.000) 1.703 3.651 ( 0.500 0.000 0.000) 0.500 3.651 ( 0.500 0.000 0.000) 0.500 3.677 ( 2.951 0.000 0.000) 2.951 5.809 ( -3.206 0.000 0.000) 3.206 5.842 ( 0.127 0.000 0.000) 0.127 5.842 ( 0.127 0.000 0.000) 0.127 7.088 ( -2.325 0.000 0.000) 2.325 7.088 ( -2.325 0.000 0.000) 2.325 7.140 ( 2.506 0.000 0.000) 2.506 7.546 ( 2.153 0.000 0.000) 2.153 7.546 ( 2.153 0.000 0.000) 2.153 7.556 ( 1.920 0.000 0.000) 1.920 8.146 ( -1.903 0.000 0.000) 1.903 8.147 ( -1.794 0.000 0.000) 1.794 12.377 ( -0.473 0.000 0.000) 0.473 12.377 ( -0.473 0.000 0.000) 0.473 12.429 ( -0.152 0.000 0.000) 0.152 12.587 ( -0.630 0.000 0.000) 0.630 ======================= Grid point 2 (3/35) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 3.67e-09 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( 16.415 0.000 0.000) 16.415 0.741 ( 16.415 0.000 0.000) 16.415 1.727 ( 36.008 0.000 0.000) 36.008 2.508 ( -5.061 0.000 0.000) 5.061 2.508 ( -5.061 0.000 0.000) 5.061 2.684 ( 2.547 0.000 0.000) 2.547 3.665 ( 0.742 0.000 0.000) 0.742 3.665 ( 0.742 0.000 0.000) 0.742 3.766 ( 5.780 0.000 0.000) 5.780 5.710 ( -6.391 0.000 0.000) 6.391 5.846 ( 0.165 0.000 0.000) 0.165 5.846 ( 0.165 0.000 0.000) 0.165 7.032 ( -2.810 0.000 0.000) 2.810 7.032 ( -2.810 0.000 0.000) 2.810 7.212 ( 4.313 0.000 0.000) 4.313 7.598 ( 2.585 0.000 0.000) 2.585 7.598 ( 2.585 0.000 0.000) 2.585 7.612 ( 3.487 0.000 0.000) 3.487 8.091 ( -3.424 0.000 0.000) 3.424 8.095 ( -3.216 0.000 0.000) 3.216 12.365 ( -0.725 0.000 0.000) 0.725 12.365 ( -0.725 0.000 0.000) 0.725 12.426 ( -0.136 0.000 0.000) 0.136 12.569 ( -1.061 0.000 0.000) 1.061 ======================= Grid point 3 (4/35) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 3.67e-09 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.043 ( 12.601 0.000 0.000) 12.601 1.043 ( 12.601 0.000 0.000) 12.601 2.349 ( 23.744 0.000 0.000) 23.744 2.394 ( -5.691 0.000 0.000) 5.691 2.394 ( -5.691 0.000 0.000) 5.691 2.735 ( 2.181 0.000 0.000) 2.181 3.679 ( 0.634 0.000 0.000) 0.634 3.679 ( 0.634 0.000 0.000) 0.634 3.910 ( 7.944 0.000 0.000) 7.944 5.555 ( -8.190 0.000 0.000) 8.190 5.849 ( 0.111 0.000 0.000) 0.111 5.849 ( 0.111 0.000 0.000) 0.111 6.981 ( -2.021 0.000 0.000) 2.021 6.981 ( -2.021 0.000 0.000) 2.021 7.307 ( 4.578 0.000 0.000) 4.578 7.645 ( 1.866 0.000 0.000) 1.866 7.645 ( 1.866 0.000 0.000) 1.866 7.695 ( 4.406 0.000 0.000) 4.406 8.010 ( -4.309 0.000 0.000) 4.309 8.022 ( -3.608 0.000 0.000) 3.608 12.350 ( -0.638 0.000 0.000) 0.638 12.350 ( -0.638 0.000 0.000) 0.638 12.425 ( 0.026 0.000 0.000) 0.026 12.546 ( -1.078 0.000 0.000) 1.078 ======================= Grid point 4 (5/35) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 3.67e-09 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.233 ( 5.178 0.000 0.000) 5.178 1.233 ( 5.178 0.000 0.000) 5.178 2.299 ( -2.863 0.000 0.000) 2.863 2.299 ( -2.863 0.000 0.000) 2.863 2.676 ( 7.978 0.000 0.000) 7.978 2.767 ( 0.847 0.000 0.000) 0.847 3.689 ( 0.246 0.000 0.000) 0.246 3.689 ( 0.246 0.000 0.000) 0.246 4.057 ( 4.829 0.000 0.000) 4.829 5.411 ( -4.571 0.000 0.000) 4.571 5.850 ( 0.035 0.000 0.000) 0.035 5.850 ( 0.035 0.000 0.000) 0.035 6.953 ( -0.714 0.000 0.000) 0.714 6.953 ( -0.714 0.000 0.000) 0.714 7.381 ( 2.187 0.000 0.000) 2.187 7.671 ( 0.664 0.000 0.000) 0.664 7.671 ( 0.664 0.000 0.000) 0.664 7.784 ( 3.802 0.000 0.000) 3.802 7.922 ( -3.752 0.000 0.000) 3.752 7.962 ( -1.802 0.000 0.000) 1.802 12.341 ( -0.252 0.000 0.000) 0.252 12.341 ( -0.252 0.000 0.000) 0.252 12.426 ( 0.073 0.000 0.000) 0.073 12.529 ( -0.488 0.000 0.000) 0.488 ======================= Grid point 10 (6/35) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 3.67e-09 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.551 ( 13.251 13.251 0.000) 18.740 0.818 ( 19.166 19.166 0.000) 27.104 1.109 ( 25.299 25.299 0.000) 35.778 2.563 ( -2.677 -2.677 0.000) 3.785 2.593 ( -1.279 -1.279 0.000) 1.808 2.624 ( 0.044 0.044 0.000) 0.063 3.661 ( 0.832 0.832 0.000) 1.177 3.676 ( 1.381 1.381 0.000) 1.953 3.686 ( 1.865 1.865 0.000) 2.637 5.777 ( -3.129 -3.129 0.000) 4.425 5.840 ( -0.155 -0.155 0.000) 0.219 5.846 ( 0.228 0.228 0.000) 0.322 7.062 ( -2.287 -2.287 0.000) 3.234 7.103 ( -0.348 -0.348 0.000) 0.493 7.125 ( 0.499 0.499 0.000) 0.706 7.567 ( 1.735 1.735 0.000) 2.453 7.570 ( 2.014 2.014 0.000) 2.848 7.578 ( 2.243 2.243 0.000) 3.172 8.129 ( -1.757 -1.757 0.000) 2.485 8.129 ( -1.655 -1.655 0.000) 2.340 12.374 ( -0.346 -0.346 0.000) 0.489 12.388 ( 0.290 0.290 0.000) 0.411 12.428 ( -0.084 -0.084 0.000) 0.119 12.565 ( -1.261 -1.261 0.000) 1.784 ======================= Grid point 11 (7/35) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 3.67e-09 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.846 ( 14.599 9.274 0.000) 17.296 1.084 ( 11.391 25.474 0.000) 27.905 1.771 ( 31.952 5.212 0.000) 32.375 2.488 ( -4.253 -2.035 0.000) 4.715 2.521 ( -4.805 1.096 0.000) 4.929 2.657 ( 2.256 -2.435 0.000) 3.319 3.682 ( 1.148 1.592 0.000) 1.963 3.691 ( 0.669 2.473 0.000) 2.562 3.769 ( 5.611 0.303 0.000) 5.619 5.679 ( -6.408 -3.036 0.000) 7.091 5.837 ( -0.124 -0.765 0.000) 0.775 5.850 ( 0.210 0.400 0.000) 0.451 7.006 ( -2.848 -2.319 0.000) 3.673 7.056 ( -2.724 2.233 0.000) 3.522 7.187 ( 4.159 -2.157 0.000) 4.685 7.611 ( 2.377 1.332 0.000) 2.725 7.618 ( 2.413 1.681 0.000) 2.941 7.639 ( 3.507 2.399 0.000) 4.249 8.077 ( -3.206 -1.469 0.000) 3.527 8.082 ( -2.903 -1.127 0.000) 3.114 12.364 ( -0.527 -0.023 0.000) 0.528 12.383 ( -0.657 1.443 0.000) 1.586 12.427 ( -0.051 0.069 0.000) 0.086 12.545 ( -0.811 -1.981 0.000) 2.141 ======================= Grid point 12 (8/35) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 3.67e-09 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.122 ( 11.710 7.222 0.000) 13.758 1.315 ( 10.690 21.894 0.000) 24.364 2.226 ( 5.244 -6.404 0.000) 8.277 2.413 ( -5.384 1.753 0.000) 5.662 2.487 ( 10.439 4.105 0.000) 11.218 2.703 ( 1.977 -2.929 0.000) 3.534 3.702 ( 0.641 2.244 0.000) 2.334 3.707 ( 0.957 2.474 0.000) 2.653 3.910 ( 7.887 0.053 0.000) 7.887 5.524 ( -8.239 -3.063 0.000) 8.790 5.835 ( -0.117 -1.318 0.000) 1.323 5.854 ( 0.132 0.485 0.000) 0.503 6.954 ( -2.085 -2.447 0.000) 3.215 7.006 ( -1.971 2.397 0.000) 3.103 7.278 ( 4.408 -2.458 0.000) 5.047 7.654 ( 1.631 0.934 0.000) 1.880 7.663 ( 1.901 1.556 0.000) 2.457 7.719 ( 4.231 2.134 0.000) 4.739 8.002 ( -4.024 -1.000 0.000) 4.147 8.016 ( -3.278 -0.417 0.000) 3.304 12.354 ( -0.449 0.360 0.000) 0.575 12.367 ( -0.742 1.551 0.000) 1.719 12.427 ( 0.063 0.193 0.000) 0.203 12.530 ( -0.654 -1.464 0.000) 1.604 ======================= Grid point 13 (9/35) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 3.67e-09 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.299 ( 4.836 6.115 0.000) 7.796 1.491 ( 5.334 21.820 0.000) 22.462 2.179 ( -3.274 -10.083 0.000) 10.601 2.323 ( -2.688 2.312 0.000) 3.545 2.720 ( 5.859 1.669 0.000) 6.092 2.734 ( 1.778 -1.612 0.000) 2.400 3.711 ( 0.230 2.224 0.000) 2.236 3.722 ( 0.410 2.926 0.000) 2.954 4.057 ( 4.857 0.052 0.000) 4.857 5.378 ( -4.612 -3.145 0.000) 5.583 5.833 ( -0.053 -1.648 0.000) 1.649 5.856 ( 0.040 0.518 0.000) 0.519 6.925 ( -0.741 -2.549 0.000) 2.654 6.978 ( -0.695 2.469 0.000) 2.565 7.350 ( 2.081 -2.699 0.000) 3.408 7.676 ( 0.489 0.447 0.000) 0.662 7.691 ( 0.715 1.688 0.000) 1.833 7.808 ( 4.125 1.939 0.000) 4.558 7.916 ( -4.011 -0.588 0.000) 4.054 7.961 ( -1.605 0.073 0.000) 1.606 12.348 ( -0.160 0.642 0.000) 0.662 12.356 ( -0.319 1.404 0.000) 1.440 12.429 ( 0.067 0.219 0.000) 0.229 12.519 ( -0.289 -0.867 0.000) 0.914 ======================= Grid point 20 (10/35) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 3.67e-09 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.075 ( 12.119 12.119 0.000) 17.139 1.508 ( 12.803 12.803 0.000) 18.106 2.011 ( 18.002 18.002 0.000) 25.459 2.431 ( -2.700 -2.700 0.000) 3.819 2.530 ( -1.432 -1.432 0.000) 2.025 2.611 ( -0.776 -0.776 0.000) 1.097 3.723 ( 2.185 2.185 0.000) 3.091 3.755 ( 2.493 2.493 0.000) 3.526 3.791 ( 3.163 3.163 0.000) 4.473 5.583 ( -6.282 -6.282 0.000) 8.884 5.818 ( -1.026 -1.026 0.000) 1.451 5.859 ( 0.394 0.394 0.000) 0.557 6.948 ( -3.030 -3.030 0.000) 4.285 7.103 ( 0.512 0.512 0.000) 0.724 7.153 ( 0.838 0.838 0.000) 1.186 7.649 ( 2.137 2.137 0.000) 3.023 7.655 ( 1.824 1.824 0.000) 2.580 7.700 ( 3.272 3.272 0.000) 4.628 8.032 ( -2.734 -2.734 0.000) 3.867 8.051 ( -1.862 -1.862 0.000) 2.633 12.364 ( -0.029 -0.029 0.000) 0.042 12.408 ( 0.672 0.672 0.000) 0.950 12.429 ( 0.126 0.126 0.000) 0.178 12.507 ( -1.352 -1.352 0.000) 1.912 ======================= Grid point 21 (11/35) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 3.67e-09 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.311 ( 10.124 10.479 0.000) 14.571 1.689 ( 7.264 7.649 0.000) 10.548 2.208 ( -3.340 9.111 0.000) 9.704 2.461 ( -3.846 2.814 0.000) 4.765 2.534 ( 12.862 -0.004 0.000) 12.862 2.635 ( 2.945 -2.634 0.000) 3.951 3.765 ( 1.730 3.167 0.000) 3.608 3.776 ( 0.558 4.711 0.000) 4.744 3.914 ( 7.673 0.393 0.000) 7.683 5.429 ( -8.236 -6.109 0.000) 10.254 5.798 ( -0.825 -2.086 0.000) 2.244 5.866 ( 0.232 0.572 0.000) 0.618 6.892 ( -2.288 -3.304 0.000) 4.019 7.074 ( -1.742 3.955 0.000) 4.322 7.222 ( 4.055 -2.664 0.000) 4.852 7.680 ( 0.845 1.468 0.000) 1.694 7.697 ( 2.096 1.612 0.000) 2.644 7.768 ( 3.322 2.294 0.000) 4.037 7.971 ( -3.089 -1.757 0.000) 3.553 8.008 ( -2.237 -0.450 0.000) 2.282 12.364 ( 0.012 0.537 0.000) 0.538 12.406 ( -0.674 1.964 0.000) 2.076 12.432 ( 0.190 0.290 0.000) 0.347 12.495 ( 0.030 -1.686 0.000) 1.686 ======================= Grid point 22 (12/35) ======================= q-point: ( 0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 3.67e-09 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.461 ( 3.941 8.954 0.000) 9.782 1.842 ( 7.179 -5.239 0.000) 8.887 2.075 ( -7.157 15.228 0.000) 16.826 2.395 ( -1.950 5.129 0.000) 5.487 2.639 ( 0.904 -5.230 0.000) 5.308 2.786 ( 5.870 2.428 0.000) 6.352 3.783 ( 0.225 4.884 0.000) 4.889 3.791 ( 0.636 3.453 0.000) 3.511 4.060 ( 4.922 0.288 0.000) 4.930 5.283 ( -4.693 -6.122 0.000) 7.714 5.786 ( -0.316 -2.741 0.000) 2.759 5.869 ( 0.069 0.661 0.000) 0.665 6.859 ( -0.825 -3.497 0.000) 3.593 7.048 ( -0.640 4.164 0.000) 4.213 7.289 ( 1.939 -2.933 0.000) 3.516 7.688 ( 0.051 0.705 0.000) 0.707 7.730 ( 0.883 1.910 0.000) 2.104 7.832 ( 2.677 -0.497 0.000) 2.722 7.912 ( -2.392 0.917 0.000) 2.562 7.968 ( -1.277 0.504 0.000) 1.373 12.364 ( 0.051 0.924 0.000) 0.925 12.392 ( -0.431 1.957 0.000) 2.004 12.435 ( 0.092 0.450 0.000) 0.460 12.498 ( 0.124 -1.100 0.000) 1.107 ======================= Grid point 30 (13/35) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 3.67e-09 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.524 ( 9.431 9.431 0.000) 13.337 1.656 ( -5.326 -5.326 0.000) 7.532 2.432 ( 0.092 0.092 0.000) 0.131 2.484 ( 1.571 1.571 0.000) 2.222 2.580 ( 6.264 6.264 0.000) 8.859 2.637 ( 5.745 5.745 0.000) 8.124 3.821 ( 2.204 2.204 0.000) 3.117 3.887 ( 4.016 4.016 0.000) 5.680 3.942 ( 4.050 4.050 0.000) 5.727 5.280 ( -8.108 -8.108 0.000) 11.466 5.756 ( -1.821 -1.821 0.000) 2.576 5.875 ( 0.370 0.370 0.000) 0.524 6.830 ( -2.561 -2.561 0.000) 3.621 7.147 ( 1.495 1.495 0.000) 2.114 7.188 ( 0.807 0.807 0.000) 1.141 7.703 ( 0.476 0.476 0.000) 0.673 7.730 ( 1.647 1.647 0.000) 2.330 7.801 ( 0.644 0.644 0.000) 0.911 7.942 ( -0.657 -0.657 0.000) 0.930 7.996 ( -0.734 -0.734 0.000) 1.037 12.374 ( 0.484 0.484 0.000) 0.684 12.433 ( -0.003 -0.003 0.000) 0.005 12.440 ( 0.831 0.831 0.000) 1.175 12.472 ( -0.253 -0.253 0.000) 0.358 ======================= Grid point 31 (14/35) ======================= q-point: ( 0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 3.67e-09 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.551 ( -2.658 -8.999 0.000) 9.384 1.688 ( 4.426 4.829 0.000) 6.550 2.358 ( -2.924 6.149 0.000) 6.809 2.524 ( 0.995 -5.491 0.000) 5.581 2.606 ( 0.063 14.610 0.000) 14.610 2.823 ( 5.656 1.170 0.000) 5.776 3.852 ( 0.771 2.332 0.000) 2.456 3.915 ( 0.338 7.790 0.000) 7.797 4.068 ( 4.918 0.445 0.000) 4.938 5.133 ( -4.807 -8.191 0.000) 9.497 5.729 ( -0.704 -2.536 0.000) 2.632 5.880 ( 0.116 0.457 0.000) 0.472 6.793 ( -0.936 -2.750 0.000) 2.905 7.139 ( -0.539 4.295 0.000) 4.328 7.237 ( 1.834 -1.959 0.000) 2.683 7.702 ( -0.308 0.545 0.000) 0.626 7.762 ( 1.314 0.953 0.000) 1.624 7.796 ( -0.744 -2.075 0.000) 2.205 7.946 ( 0.652 1.748 0.000) 1.865 7.979 ( -0.802 0.450 0.000) 0.920 12.382 ( 0.220 0.722 0.000) 0.755 12.426 ( -0.353 1.013 0.000) 1.073 12.449 ( 0.163 0.988 0.000) 1.001 12.479 ( 0.404 -0.685 0.000) 0.796 ======================= Grid point 40 (15/35) ======================= q-point: ( 0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 3.67e-09 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.364 ( -5.632 -5.632 0.000) 7.964 1.815 ( 4.150 4.150 0.000) 5.868 2.418 ( -0.246 -0.246 0.000) 0.348 2.432 ( -1.481 -1.481 0.000) 2.094 2.830 ( 3.690 3.690 0.000) 5.218 2.842 ( 2.555 2.555 0.000) 3.614 3.884 ( 0.798 0.798 0.000) 1.128 4.063 ( 3.547 3.547 0.000) 5.016 4.081 ( 2.080 2.080 0.000) 2.942 4.981 ( -5.129 -5.129 0.000) 7.254 5.691 ( -1.011 -1.011 0.000) 1.429 5.887 ( 0.150 0.150 0.000) 0.212 6.753 ( -1.014 -1.014 0.000) 1.434 7.205 ( 1.003 1.003 0.000) 1.418 7.213 ( 0.332 0.332 0.000) 0.469 7.706 ( -0.096 -0.096 0.000) 0.136 7.748 ( -0.935 -0.935 0.000) 1.322 7.789 ( 0.372 0.372 0.000) 0.526 7.974 ( 0.881 0.881 0.000) 1.246 7.983 ( -0.042 -0.042 0.000) 0.059 12.392 ( 0.246 0.246 0.000) 0.348 12.435 ( 0.149 0.149 0.000) 0.211 12.468 ( 0.393 0.393 0.000) 0.555 12.471 ( 0.033 0.033 0.000) 0.047 ======================= Grid point 91 (16/35) ======================= q-point: ( 0.11 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 3.67e-09 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.893 ( 13.660 13.660 13.660) 23.660 0.893 ( 13.660 13.660 13.660) 23.660 1.284 ( 19.183 19.183 19.183) 33.226 2.543 ( -2.570 -2.570 -2.570) 4.452 2.598 ( -0.670 -0.670 -0.670) 1.161 2.598 ( -0.670 -0.670 -0.670) 1.161 3.683 ( 1.215 1.215 1.215) 2.104 3.683 ( 1.215 1.215 1.215) 2.104 3.700 ( 1.728 1.728 1.728) 2.993 5.778 ( -2.106 -2.106 -2.106) 3.648 5.778 ( -2.106 -2.106 -2.106) 3.648 5.875 ( 0.983 0.983 0.983) 1.702 7.078 ( -0.951 -0.951 -0.951) 1.646 7.078 ( -0.951 -0.951 -0.951) 1.646 7.107 ( -0.248 -0.248 -0.248) 0.429 7.592 ( 1.915 1.915 1.915) 3.317 7.592 ( 1.915 1.915 1.915) 3.317 7.594 ( 1.862 1.862 1.862) 3.225 8.113 ( -1.528 -1.528 -1.528) 2.646 8.113 ( -1.528 -1.528 -1.528) 2.646 12.385 ( 0.150 0.150 0.150) 0.259 12.385 ( 0.150 0.150 0.150) 0.259 12.428 ( -0.023 -0.023 -0.023) 0.039 12.546 ( -1.316 -1.316 -1.316) 2.279 ======================= Grid point 92 (17/35) ======================= q-point: ( 0.22 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 3.67e-09 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.077 ( 10.347 13.119 13.119) 21.244 1.200 ( 12.099 14.444 14.444) 23.742 1.827 ( 27.826 6.213 6.213) 29.181 2.460 ( -5.229 -2.442 -2.442) 6.266 2.536 ( -3.042 1.049 1.049) 3.385 2.633 ( 2.037 -2.133 -2.133) 3.639 3.702 ( 1.054 1.709 1.709) 2.637 3.710 ( 1.161 1.999 1.999) 3.056 3.776 ( 5.369 0.695 0.695) 5.458 5.664 ( -6.922 -1.844 -1.844) 7.396 5.779 ( 0.026 -3.295 -3.295) 4.659 5.887 ( 0.310 1.497 1.497) 2.139 7.024 ( -2.757 -0.281 -0.281) 2.785 7.036 ( -2.787 0.167 0.167) 2.797 7.161 ( 4.017 -2.173 -2.173) 5.058 7.630 ( 2.010 1.665 1.665) 3.096 7.638 ( 2.234 1.569 1.569) 3.148 7.655 ( 3.574 1.706 1.706) 4.312 8.068 ( -2.691 -1.081 -1.081) 3.095 8.068 ( -2.757 -0.964 -0.964) 3.076 12.377 ( -0.459 0.589 0.589) 0.951 12.387 ( -0.413 0.751 0.751) 1.139 12.428 ( 0.032 0.119 0.119) 0.171 12.525 ( -0.642 -1.595 -1.595) 2.345 ======================= Grid point 93 (18/35) ======================= q-point: ( 0.33 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 3.67e-09 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.292 ( 9.962 10.265 10.265) 17.606 1.435 ( 10.739 13.997 13.997) 22.520 2.209 ( 4.911 -1.855 -1.855) 5.568 2.339 ( -6.189 -2.685 -2.685) 7.261 2.568 ( 9.484 4.361 4.361) 11.312 2.674 ( 1.754 -2.604 -2.604) 4.078 3.723 ( 0.917 1.978 1.978) 2.944 3.733 ( 1.023 2.447 2.447) 3.609 3.914 ( 7.799 0.354 0.354) 7.815 5.501 ( -8.493 -2.351 -2.351) 9.120 5.779 ( -0.008 -3.424 -3.424) 4.843 5.890 ( 0.024 1.633 1.633) 2.309 6.974 ( -2.005 -0.281 -0.281) 2.044 6.984 ( -2.080 0.166 0.166) 2.093 7.250 ( 4.275 -2.438 -2.438) 5.492 7.668 ( 1.581 1.201 1.201) 2.320 7.676 ( 1.333 0.990 0.990) 1.932 7.736 ( 4.223 1.622 1.622) 4.805 8.002 ( -3.656 -0.188 -0.188) 3.666 8.010 ( -2.796 -0.334 -0.334) 2.835 12.368 ( -0.403 0.833 0.833) 1.246 12.374 ( -0.676 1.009 1.009) 1.579 12.430 ( 0.108 0.249 0.249) 0.368 12.517 ( -0.301 -1.164 -1.164) 1.673 ======================= Grid point 94 (19/35) ======================= q-point: ( 0.44 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 3.67e-09 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.453 ( 4.713 9.251 9.251) 13.906 1.615 ( 5.571 14.668 14.668) 21.478 2.176 ( -3.118 -4.355 -4.355) 6.903 2.232 ( -3.357 -3.251 -3.251) 5.693 2.700 ( 0.678 -2.891 -2.891) 4.144 2.770 ( 6.024 3.483 3.483) 7.781 3.737 ( 0.361 2.154 2.154) 3.067 3.749 ( 0.425 2.715 2.715) 3.863 4.060 ( 4.875 0.312 0.312) 4.895 5.352 ( -4.713 -2.636 -2.636) 6.009 5.778 ( -0.012 -3.507 -3.507) 4.959 5.890 ( -0.023 1.622 1.622) 2.294 6.945 ( -0.710 -0.289 -0.289) 0.819 6.955 ( -0.741 0.123 0.123) 0.761 7.319 ( 2.008 -2.626 -2.626) 4.221 7.691 ( 0.576 0.957 0.957) 1.471 7.691 ( 0.278 0.326 0.326) 0.538 7.824 ( 4.149 1.317 1.317) 4.548 7.922 ( -3.934 0.509 0.509) 3.999 7.965 ( -1.244 0.504 0.504) 1.434 12.362 ( -0.159 0.993 0.993) 1.414 12.363 ( -0.288 1.003 1.003) 1.448 12.432 ( 0.070 0.296 0.296) 0.424 12.512 ( -0.121 -0.656 -0.656) 0.935 ======================= Grid point 101 (20/35) ======================= q-point: ( 0.22 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 3.67e-09 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.281 ( 9.547 9.547 16.526) 21.340 1.530 ( 12.001 12.001 2.099) 17.102 2.069 ( 16.224 16.224 6.103) 23.741 2.391 ( -4.103 -4.103 -3.500) 6.777 2.548 ( -0.317 -0.317 1.268) 1.345 2.596 ( -0.196 -0.196 -1.289) 1.318 3.742 ( 2.056 2.056 1.854) 3.448 3.767 ( 2.619 2.619 1.126) 3.871 3.807 ( 3.294 3.294 1.593) 4.924 5.581 ( -6.361 -6.361 -0.215) 8.999 5.728 ( -1.444 -1.444 -6.246) 6.572 5.908 ( 0.589 0.589 2.297) 2.443 6.971 ( -2.989 -2.989 2.159) 4.746 7.078 ( 0.454 0.454 -2.278) 2.367 7.126 ( 0.711 0.711 -2.371) 2.575 7.668 ( 1.709 1.709 1.461) 2.824 7.669 ( 1.502 1.502 1.109) 2.396 7.709 ( 3.204 3.204 1.130) 4.669 8.033 ( -2.074 -2.074 0.057) 2.934 8.045 ( -1.491 -1.491 -0.551) 2.179 12.380 ( -0.013 -0.013 1.402) 1.402 12.409 ( 0.786 0.786 0.102) 1.116 12.431 ( 0.175 0.175 0.200) 0.318 12.495 ( -1.031 -1.031 -1.002) 1.770 ======================= Grid point 102 (21/35) ======================= q-point: ( 0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 3.67e-09 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.475 ( 8.779 8.995 13.020) 18.097 1.712 ( 7.489 5.448 2.318) 9.547 2.229 ( -4.056 6.547 2.122) 7.989 2.339 ( -1.375 2.650 -6.716) 7.350 2.603 ( 2.974 -2.264 0.706) 3.804 2.648 ( 9.252 2.278 3.013) 9.994 3.780 ( 1.460 3.190 1.578) 3.846 3.801 ( 1.239 4.283 2.181) 4.963 3.926 ( 7.481 0.891 1.137) 7.619 5.420 ( -8.630 -5.634 -0.940) 10.349 5.710 ( -0.567 -3.091 -6.341) 7.077 5.915 ( 0.106 0.770 2.571) 2.686 6.916 ( -2.255 -3.293 2.248) 4.581 7.046 ( -1.850 3.869 -2.493) 4.960 7.193 ( 3.964 -2.764 -2.556) 5.467 7.689 ( 0.437 0.758 0.492) 1.004 7.700 ( 1.206 1.026 -0.008) 1.584 7.779 ( 3.527 2.351 1.426) 4.472 7.988 ( -2.254 -0.798 1.458) 2.801 8.010 ( -1.751 0.075 0.277) 1.774 12.379 ( -0.033 0.516 1.423) 1.514 12.409 ( -0.557 1.940 0.319) 2.043 12.436 ( 0.282 0.349 0.363) 0.577 12.489 ( 0.297 -1.285 -0.479) 1.403 ======================= Grid point 103 (22/35) ======================= q-point: ( 0.44 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 3.67e-09 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.612 ( 3.839 7.139 11.895) 14.394 1.862 ( 6.458 -5.653 1.660) 8.742 2.102 ( -6.209 10.583 2.742) 12.572 2.285 ( -2.227 6.391 -7.935) 10.429 2.629 ( 0.544 -3.146 -1.231) 3.422 2.836 ( 5.374 2.699 3.752) 7.088 3.799 ( 0.466 3.816 1.647) 4.182 3.821 ( 0.555 4.185 2.640) 4.979 4.070 ( 4.909 0.687 0.964) 5.050 5.268 ( -4.871 -5.627 -1.539) 7.600 5.702 ( -0.185 -3.772 -6.161) 7.226 5.915 ( -0.013 0.848 2.593) 2.728 6.884 ( -0.812 -3.502 2.298) 4.267 7.019 ( -0.682 4.054 -2.648) 4.890 7.258 ( 1.890 -3.009 -2.692) 4.458 7.689 ( -0.231 -0.166 -0.417) 0.505 7.717 ( 0.436 0.762 -0.797) 1.186 7.846 ( 2.606 0.664 1.457) 3.058 7.942 ( -2.027 1.545 2.324) 3.449 7.982 ( -0.740 0.993 1.405) 1.873 12.379 ( -0.009 0.873 1.310) 1.574 12.398 ( -0.331 1.926 0.560) 2.033 12.441 ( 0.121 0.576 0.497) 0.770 12.496 ( 0.225 -0.795 -0.144) 0.839 ======================= Grid point 111 (23/35) ======================= q-point: ( 0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 3.67e-09 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.664 ( 8.783 8.783 11.080) 16.645 1.670 ( -5.192 -5.192 1.237) 7.447 2.299 ( -0.535 -0.535 -9.563) 9.593 2.419 ( -0.160 -0.160 -2.826) 2.835 2.660 ( 6.043 6.043 4.689) 9.748 2.704 ( 6.452 6.452 4.252) 10.067 3.836 ( 2.188 2.188 1.567) 3.469 3.904 ( 4.138 4.138 1.595) 6.065 3.964 ( 4.121 4.121 2.002) 6.162 5.274 ( -8.196 -8.196 -0.533) 11.603 5.658 ( -1.890 -1.890 -7.645) 8.099 5.924 ( 0.240 0.240 2.869) 2.889 6.854 ( -2.545 -2.545 2.284) 4.263 7.117 ( 1.375 1.375 -2.629) 3.270 7.157 ( 0.712 0.712 -2.832) 3.005 7.701 ( 0.080 0.080 -0.414) 0.429 7.706 ( -0.138 -0.138 -1.969) 1.979 7.827 ( 2.196 2.196 2.580) 4.037 7.977 ( -0.212 -0.212 2.782) 2.798 8.008 ( -0.288 -0.288 1.173) 1.242 12.389 ( 0.407 0.407 1.330) 1.449 12.437 ( 0.070 0.070 0.312) 0.327 12.446 ( 0.916 0.916 0.499) 1.388 12.474 ( 0.014 0.014 0.240) 0.241 ======================= Grid point 112 (24/35) ======================= q-point: ( 0.44 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 3.67e-09 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.575 ( -2.753 -11.553 1.775) 12.009 1.821 ( 5.051 7.318 10.670) 13.889 2.250 ( -2.802 3.183 -9.546) 10.445 2.402 ( -0.367 -1.683 -5.706) 5.960 2.696 ( 0.445 11.461 4.603) 12.359 2.878 ( 5.167 1.427 4.077) 6.735 3.867 ( 0.753 2.465 1.539) 3.002 3.940 ( 0.555 7.463 2.263) 7.819 4.086 ( 4.856 0.791 1.684) 5.200 5.124 ( -4.952 -8.090 -0.859) 9.524 5.632 ( -0.628 -2.831 -7.773) 8.296 5.927 ( 0.035 0.334 2.881) 2.901 6.817 ( -0.929 -2.742 2.308) 3.703 7.107 ( -0.596 4.170 -2.865) 5.094 7.205 ( 1.791 -2.071 -2.910) 3.996 7.685 ( -0.735 -0.189 -2.013) 2.151 7.711 ( 0.190 -1.195 -2.094) 2.418 7.862 ( 1.007 1.024 3.998) 4.249 7.977 ( 0.109 1.612 2.648) 3.102 8.000 ( -0.342 0.661 1.988) 2.122 12.395 ( 0.146 0.625 1.145) 1.313 12.432 ( -0.224 1.102 0.606) 1.278 12.457 ( 0.217 1.038 0.703) 1.272 12.483 ( 0.431 -0.434 0.406) 0.734 ======================= Grid point 121 (25/35) ======================= q-point: ( 0.44 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 3.67e-09 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.381 ( -5.582 -5.582 1.561) 8.047 1.969 ( 5.384 5.384 12.485) 14.623 2.283 ( -0.254 -0.254 -11.411) 11.417 2.319 ( -3.043 -3.043 -8.009) 9.092 2.889 ( 3.416 3.416 4.316) 6.478 2.900 ( 2.404 2.404 4.254) 5.445 3.901 ( 0.824 0.824 1.644) 2.015 4.085 ( 3.654 3.654 2.032) 5.553 4.104 ( 2.098 2.098 2.137) 3.656 4.971 ( -5.232 -5.232 -0.910) 7.455 5.592 ( -1.024 -1.024 -8.235) 8.362 5.930 ( 0.074 0.074 2.880) 2.882 6.778 ( -1.008 -1.008 2.323) 2.726 7.171 ( 0.923 0.923 -3.043) 3.311 7.178 ( 0.296 0.296 -3.086) 3.114 7.673 ( -0.848 -0.848 -3.824) 4.008 7.693 ( -0.217 -0.217 -1.305) 1.341 7.881 ( 0.587 0.587 5.415) 5.478 8.002 ( 0.694 0.694 2.467) 2.655 8.008 ( 0.098 0.098 2.200) 2.205 12.403 ( 0.186 0.186 0.971) 1.006 12.444 ( 0.245 0.245 0.858) 0.926 12.475 ( 0.422 0.422 0.723) 0.938 12.479 ( 0.080 0.080 0.710) 0.719 ======================= Grid point 182 (26/35) ======================= q-point: ( 0.22 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 3.67e-09 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.593 ( 7.849 7.849 7.849) 13.596 1.593 ( 7.849 7.849 7.849) 13.596 2.275 ( 12.595 12.595 12.595) 21.816 2.299 ( -5.369 -5.369 -5.369) 9.300 2.573 ( 0.648 0.648 0.648) 1.123 2.573 ( 0.648 0.648 0.648) 1.123 3.797 ( 2.504 2.504 2.504) 4.336 3.797 ( 2.504 2.504 2.504) 4.336 3.856 ( 3.293 3.293 3.293) 5.704 5.575 ( -4.481 -4.481 -4.481) 7.761 5.575 ( -4.481 -4.481 -4.481) 7.761 5.942 ( 1.023 1.023 1.023) 1.771 7.022 ( -0.760 -0.760 -0.760) 1.317 7.022 ( -0.760 -0.760 -0.760) 1.317 7.079 ( -0.683 -0.683 -0.683) 1.184 7.688 ( 0.530 0.530 0.530) 0.919 7.688 ( 0.530 0.530 0.530) 0.919 7.757 ( 3.294 3.294 3.294) 5.705 8.032 ( -0.476 -0.476 -0.476) 0.824 8.032 ( -0.476 -0.476 -0.476) 0.824 12.412 ( 0.770 0.770 0.770) 1.333 12.412 ( 0.770 0.770 0.770) 1.333 12.435 ( 0.119 0.119 0.119) 0.206 12.476 ( -0.504 -0.504 -0.504) 0.873 ======================= Grid point 183 (27/35) ======================= q-point: ( 0.33 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 3.67e-09 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.692 ( 5.477 6.685 6.685) 10.926 1.763 ( 5.841 0.828 0.828) 5.957 2.176 ( -6.426 -5.329 -5.329) 9.904 2.398 ( -1.113 10.702 10.702) 15.176 2.592 ( 0.738 0.258 0.258) 0.824 2.717 ( 12.208 2.812 2.812) 12.839 3.830 ( 1.436 3.215 3.215) 4.768 3.858 ( 2.285 3.376 3.376) 5.293 3.959 ( 6.852 2.072 2.072) 7.452 5.383 ( -9.687 -3.260 -3.260) 10.728 5.568 ( -0.308 -6.754 -6.754) 9.556 5.954 ( 0.252 1.269 1.269) 1.813 6.968 ( -2.143 0.151 0.151) 2.154 6.994 ( -2.102 0.286 0.286) 2.140 7.132 ( 3.722 -3.094 -3.094) 5.744 7.685 ( -0.808 -0.686 -0.686) 1.263 7.697 ( 0.337 -0.495 -0.495) 0.777 7.829 ( 3.486 3.144 3.144) 5.649 8.018 ( -1.042 1.075 1.075) 1.843 8.022 ( -0.275 1.010 1.010) 1.454 12.415 ( 0.141 1.405 1.405) 1.991 12.418 ( -0.508 0.926 0.926) 1.404 12.445 ( 0.716 0.466 0.466) 0.973 12.480 ( 0.718 -0.255 -0.255) 0.803 ======================= Grid point 184 (28/35) ======================= q-point: ( 0.44 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 3.67e-09 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.803 ( 4.437 4.409 4.409) 7.654 1.849 ( 2.367 -4.808 -4.808) 7.200 2.051 ( -4.790 -4.822 -4.822) 8.333 2.353 ( -1.774 13.339 13.339) 18.947 2.602 ( 0.265 -0.070 -0.070) 0.283 2.908 ( 4.985 2.957 2.957) 6.507 3.852 ( 0.557 3.391 3.391) 4.828 3.890 ( 0.772 3.969 3.969) 5.666 4.098 ( 4.864 1.617 1.617) 5.375 5.215 ( -5.301 -3.872 -3.872) 7.622 5.563 ( -0.126 -6.876 -6.876) 9.725 5.956 ( 0.009 1.364 1.364) 1.929 6.938 ( -0.764 0.053 0.053) 0.768 6.963 ( -0.808 0.269 0.269) 0.893 7.193 ( 1.795 -3.299 -3.299) 4.999 7.665 ( -0.733 -1.432 -1.432) 2.153 7.702 ( 0.132 -1.055 -1.055) 1.498 7.890 ( 2.060 2.660 2.660) 4.289 7.992 ( -1.154 2.414 2.414) 3.604 8.019 ( -0.031 1.899 1.899) 2.686 12.408 ( -0.269 0.989 0.989) 1.425 12.417 ( 0.056 1.619 1.619) 2.291 12.455 ( 0.234 0.887 0.887) 1.276 12.494 ( 0.409 -0.052 -0.052) 0.416 ======================= Grid point 192 (29/35) ======================= q-point: ( 0.33 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 3.67e-09 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.702 ( -4.794 -4.794 1.676) 6.983 1.808 ( 4.818 4.818 0.143) 6.815 2.089 ( -3.533 -3.533 -10.398) 11.536 2.497 ( -0.785 -0.785 11.673) 11.725 2.737 ( 6.675 6.675 2.750) 9.833 2.776 ( 7.457 7.457 2.668) 10.879 3.890 ( 2.202 2.202 3.758) 4.881 3.946 ( 4.407 4.407 2.294) 6.641 4.017 ( 4.217 4.217 2.995) 6.674 5.260 ( -8.404 -8.404 -0.781) 11.911 5.471 ( -2.540 -2.540 -10.362) 10.967 5.970 ( 0.395 0.395 1.536) 1.634 6.918 ( -2.484 -2.484 3.731) 5.124 7.052 ( 1.106 1.106 -3.378) 3.722 7.087 ( 0.456 0.456 -3.562) 3.620 7.666 ( -1.374 -1.374 -1.722) 2.596 7.680 ( -0.682 -0.682 -1.598) 1.867 7.896 ( 3.112 3.112 3.782) 5.803 8.035 ( 0.601 0.601 2.544) 2.682 8.040 ( 0.593 0.593 1.778) 1.966 12.421 ( 0.077 0.077 1.488) 1.492 12.446 ( 0.575 0.575 0.769) 1.120 12.459 ( 1.131 1.131 0.766) 1.773 12.483 ( 0.492 0.492 0.647) 0.950 ======================= Grid point 193 (30/35) ======================= q-point: ( 0.44 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 3.67e-09 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.616 ( -2.549 -12.140 2.104) 12.582 1.905 ( 4.245 3.678 -6.269) 8.417 2.016 ( -3.513 -0.350 -11.414) 11.947 2.475 ( -0.752 -1.233 13.980) 14.055 2.769 ( 0.389 13.499 2.582) 13.750 2.954 ( 4.924 1.585 3.059) 6.009 3.920 ( 0.747 2.691 3.770) 4.692 3.998 ( 0.997 6.903 3.122) 7.642 4.131 ( 4.708 1.526 2.524) 5.556 5.098 ( -5.440 -7.417 -1.625) 9.341 5.443 ( -0.559 -4.417 -10.307) 11.227 5.974 ( 0.054 0.478 1.628) 1.697 6.882 ( -0.911 -2.708 3.785) 4.742 7.036 ( -0.737 3.909 -3.697) 5.431 7.133 ( 1.704 -2.374 -3.687) 4.704 7.637 ( -0.988 -1.407 -2.152) 2.755 7.673 ( -0.128 -1.431 -2.057) 2.509 7.947 ( 1.549 2.643 4.118) 5.132 8.036 ( -0.263 1.755 2.786) 3.303 8.050 ( 0.326 1.028 2.597) 2.812 12.421 ( -0.042 0.401 1.184) 1.251 12.452 ( 0.125 1.398 1.400) 1.982 12.476 ( 0.381 1.116 1.097) 1.611 12.495 ( 0.443 0.145 0.711) 0.850 ======================= Grid point 202 (31/35) ======================= q-point: ( 0.44 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 3.67e-09 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.422 ( -5.461 -5.461 2.324) 8.065 1.969 ( 2.494 2.494 -12.506) 12.994 2.005 ( -0.948 -0.948 -14.814) 14.874 2.440 ( -1.247 -1.247 18.699) 18.782 2.968 ( 3.310 3.310 3.094) 5.611 2.979 ( 2.365 2.365 3.076) 4.544 3.956 ( 0.884 0.884 3.980) 4.172 4.138 ( 3.918 3.918 2.869) 6.239 4.160 ( 2.139 2.139 3.034) 4.284 4.947 ( -5.498 -5.498 -1.329) 7.888 5.386 ( -1.271 -1.271 -11.470) 11.610 5.979 ( 0.087 0.087 1.709) 1.713 6.843 ( -0.998 -0.998 3.816) 4.068 7.096 ( 0.749 0.749 -3.906) 4.047 7.102 ( 0.213 0.213 -3.957) 3.969 7.609 ( -0.963 -0.963 -2.392) 2.753 7.654 ( -0.401 -0.401 -2.379) 2.445 7.989 ( 1.228 1.228 4.916) 5.214 8.061 ( 0.426 0.426 2.961) 3.022 8.062 ( 0.327 0.327 2.744) 2.783 12.426 ( 0.106 0.106 1.148) 1.157 12.470 ( 0.434 0.434 1.640) 1.751 12.495 ( 0.497 0.497 1.107) 1.311 12.498 ( 0.179 0.179 1.101) 1.130 ======================= Grid point 273 (32/35) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 3.67e-09 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.726 ( -2.719 -2.719 -2.719) 4.710 1.726 ( -2.719 -2.719 -2.719) 4.710 1.899 ( -7.213 -7.213 -7.213) 12.494 2.777 ( 5.180 5.180 5.180) 8.971 2.777 ( 5.180 5.180 5.180) 8.971 2.830 ( 5.805 5.805 5.805) 10.055 3.990 ( 3.726 3.726 3.726) 6.453 3.990 ( 3.726 3.726 3.726) 6.453 4.083 ( 3.709 3.709 3.709) 6.423 5.244 ( -5.961 -5.961 -5.961) 10.325 5.244 ( -5.961 -5.961 -5.961) 10.325 5.990 ( 0.528 0.528 0.528) 0.914 6.990 ( -0.281 -0.281 -0.281) 0.486 6.990 ( -0.281 -0.281 -0.281) 0.486 7.029 ( -0.847 -0.847 -0.847) 1.467 7.639 ( -1.554 -1.554 -1.554) 2.691 7.639 ( -1.554 -1.554 -1.554) 2.691 7.971 ( 3.345 3.345 3.345) 5.793 8.074 ( 1.322 1.322 1.322) 2.291 8.074 ( 1.322 1.322 1.322) 2.291 12.437 ( 0.226 0.226 0.226) 0.391 12.475 ( 1.141 1.141 1.141) 1.977 12.475 ( 1.141 1.141 1.141) 1.977 12.498 ( 0.738 0.738 0.738) 1.278 ======================= Grid point 274 (33/35) ======================= q-point: ( 0.44 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 3.67e-09 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.633 ( -2.633 -4.731 -4.731) 7.189 1.699 ( -1.879 -5.822 -5.822) 8.446 1.823 ( -0.881 -7.827 -7.827) 11.105 2.791 ( 0.320 7.410 7.410) 10.484 2.818 ( 0.334 8.450 8.450) 11.955 3.001 ( 4.963 1.576 1.576) 5.441 4.018 ( 0.708 4.774 4.774) 6.789 4.069 ( 1.615 4.619 4.619) 6.729 4.181 ( 4.468 2.160 2.160) 5.412 5.047 ( -6.368 -4.102 -4.102) 8.614 5.235 ( -0.252 -8.735 -8.735) 12.356 5.995 ( 0.091 0.593 0.593) 0.844 6.954 ( -0.906 0.685 0.685) 1.326 6.976 ( -0.867 0.312 0.312) 0.972 7.066 ( 1.622 -2.720 -2.720) 4.175 7.601 ( -1.144 -1.439 -1.439) 2.334 7.628 ( -0.251 -2.086 -2.086) 2.960 8.024 ( 1.601 3.309 3.309) 4.946 8.085 ( 0.019 1.918 1.918) 2.713 8.095 ( 0.532 1.578 1.578) 2.294 12.439 ( 0.039 0.575 0.575) 0.814 12.485 ( 0.266 1.534 1.534) 2.185 12.499 ( 0.619 1.066 1.066) 1.630 12.510 ( 0.362 0.697 0.697) 1.050 ======================= Grid point 283 (34/35) ======================= q-point: ( 0.44 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 3.67e-09 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.468 ( -5.316 -5.316 1.972) 7.773 1.692 ( -0.409 -0.409 -12.791) 12.804 1.710 ( -2.135 -2.135 -13.127) 13.469 2.815 ( 0.271 0.271 15.697) 15.702 3.015 ( 3.337 3.337 1.543) 4.966 3.025 ( 2.405 2.405 1.540) 3.734 4.071 ( 1.034 1.034 7.263) 7.409 4.193 ( 4.209 4.209 2.296) 6.380 4.218 ( 2.151 2.151 2.472) 3.920 4.921 ( -5.811 -5.811 -1.106) 8.292 5.134 ( -1.660 -1.660 -12.650) 12.866 6.002 ( 0.114 0.114 0.641) 0.661 6.924 ( -0.990 -0.990 3.786) 4.037 7.024 ( 0.588 0.588 -2.918) 3.034 7.029 ( 0.128 0.128 -2.950) 2.956 7.573 ( -0.998 -0.998 -1.156) 1.825 7.601 ( -0.512 -0.512 -2.599) 2.698 8.076 ( 1.533 1.533 3.460) 4.083 8.112 ( 0.484 0.484 1.988) 2.102 8.113 ( 0.402 0.402 2.026) 2.104 12.446 ( 0.183 0.183 0.788) 0.829 12.506 ( 0.499 0.499 1.656) 1.800 12.517 ( 0.582 0.582 0.972) 1.274 12.520 ( 0.268 0.268 0.974) 1.045 ======================= Grid point 364 (35/35) ======================= q-point: ( 0.44 0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 3.67e-09 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.494 ( -3.029 -3.029 -3.029) 5.246 1.494 ( -3.029 -3.029 -3.029) 5.246 1.511 ( -4.155 -4.155 -4.155) 7.197 3.035 ( 2.400 2.400 2.400) 4.156 3.035 ( 2.400 2.400 2.400) 4.156 3.048 ( 1.617 1.617 1.617) 2.801 4.226 ( 3.216 3.216 3.216) 5.570 4.226 ( 3.216 3.216 3.216) 5.570 4.257 ( 1.591 1.591 1.591) 2.756 4.905 ( -4.155 -4.155 -4.155) 7.197 4.905 ( -4.155 -4.155 -4.155) 7.197 6.009 ( 0.127 0.127 0.127) 0.221 6.982 ( -0.018 -0.018 -0.018) 0.031 6.982 ( -0.018 -0.018 -0.018) 0.031 6.988 ( -0.382 -0.382 -0.382) 0.662 7.559 ( -0.781 -0.781 -0.781) 1.352 7.559 ( -0.781 -0.781 -0.781) 1.352 8.127 ( 1.429 1.429 1.429) 2.476 8.140 ( 0.605 0.605 0.605) 1.048 8.140 ( 0.605 0.605 0.605) 1.048 12.458 ( 0.282 0.282 0.282) 0.488 12.532 ( 0.552 0.552 0.552) 0.957 12.532 ( 0.552 0.552 0.552) 0.957 12.535 ( 0.347 0.347 0.347) 0.601 =================== 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 2020.123 2020.123 2020.123 0.000 0.000 0.000 3/17496 20.0 511.864 511.864 511.864 0.000 0.000 0.000 3/17496 30.0 235.272 235.272 235.272 0.000 0.000 0.000 3/17496 40.0 141.340 141.340 141.340 0.000 0.000 0.000 3/17496 50.0 93.271 93.271 93.271 0.000 0.000 0.000 3/17496 60.0 65.693 65.693 65.693 0.000 0.000 0.000 3/17496 70.0 49.105 49.105 49.105 0.000 0.000 0.000 3/17496 80.0 38.599 38.599 38.599 0.000 0.000 0.000 3/17496 90.0 31.577 31.577 31.577 0.000 0.000 0.000 3/17496 100.0 26.644 26.644 26.644 0.000 0.000 0.000 3/17496 110.0 23.028 23.028 23.028 0.000 0.000 0.000 3/17496 120.0 20.280 20.280 20.280 0.000 0.000 0.000 3/17496 130.0 18.128 18.128 18.128 0.000 0.000 0.000 3/17496 140.0 16.400 16.400 16.400 0.000 0.000 0.000 3/17496 150.0 14.983 14.983 14.983 0.000 0.000 0.000 3/17496 160.0 13.800 13.800 13.800 0.000 0.000 0.000 3/17496 170.0 12.797 12.797 12.797 0.000 0.000 0.000 3/17496 180.0 11.936 11.936 11.936 0.000 0.000 0.000 3/17496 190.0 11.188 11.188 11.188 0.000 0.000 0.000 3/17496 200.0 10.533 10.533 10.533 0.000 0.000 0.000 3/17496 210.0 9.953 9.953 9.953 0.000 0.000 0.000 3/17496 220.0 9.437 9.437 9.437 0.000 0.000 0.000 3/17496 230.0 8.973 8.973 8.973 0.000 0.000 0.000 3/17496 240.0 8.555 8.555 8.555 0.000 0.000 0.000 3/17496 250.0 8.175 8.175 8.175 0.000 0.000 0.000 3/17496 260.0 7.829 7.829 7.829 0.000 0.000 0.000 3/17496 270.0 7.512 7.512 7.512 0.000 0.000 0.000 3/17496 280.0 7.221 7.221 7.221 0.000 0.000 0.000 3/17496 290.0 6.952 6.952 6.952 0.000 0.000 0.000 3/17496 300.0 6.703 6.703 6.703 0.000 0.000 0.000 3/17496 310.0 6.472 6.472 6.472 0.000 0.000 0.000 3/17496 320.0 6.257 6.257 6.257 0.000 0.000 0.000 3/17496 330.0 6.056 6.056 6.056 0.000 0.000 0.000 3/17496 340.0 5.868 5.868 5.868 0.000 0.000 0.000 3/17496 350.0 5.691 5.691 5.691 0.000 0.000 0.000 3/17496 360.0 5.525 5.525 5.525 0.000 0.000 0.000 3/17496 370.0 5.369 5.369 5.369 0.000 0.000 0.000 3/17496 380.0 5.222 5.222 5.222 0.000 0.000 0.000 3/17496 390.0 5.082 5.082 5.082 0.000 0.000 0.000 3/17496 400.0 4.950 4.950 4.950 0.000 0.000 0.000 3/17496 410.0 4.825 4.825 4.825 0.000 0.000 0.000 3/17496 420.0 4.706 4.706 4.706 0.000 0.000 0.000 3/17496 430.0 4.593 4.593 4.593 0.000 0.000 0.000 3/17496 440.0 4.485 4.485 4.485 0.000 0.000 0.000 3/17496 450.0 4.383 4.383 4.383 0.000 0.000 0.000 3/17496 460.0 4.285 4.285 4.285 0.000 0.000 0.000 3/17496 470.0 4.191 4.191 4.191 0.000 0.000 0.000 3/17496 480.0 4.102 4.102 4.102 0.000 0.000 0.000 3/17496 490.0 4.016 4.016 4.016 0.000 0.000 0.000 3/17496 500.0 3.934 3.934 3.934 0.000 0.000 0.000 3/17496 510.0 3.855 3.855 3.855 0.000 0.000 0.000 3/17496 520.0 3.779 3.779 3.779 0.000 0.000 0.000 3/17496 530.0 3.707 3.707 3.707 0.000 0.000 0.000 3/17496 540.0 3.637 3.637 3.637 0.000 0.000 0.000 3/17496 550.0 3.569 3.569 3.569 0.000 0.000 0.000 3/17496 560.0 3.504 3.504 3.504 0.000 0.000 0.000 3/17496 570.0 3.442 3.442 3.442 0.000 0.000 0.000 3/17496 580.0 3.382 3.382 3.382 0.000 0.000 0.000 3/17496 590.0 3.323 3.323 3.323 0.000 0.000 0.000 3/17496 600.0 3.267 3.267 3.267 0.000 0.000 0.000 3/17496 610.0 3.213 3.213 3.213 0.000 0.000 0.000 3/17496 620.0 3.160 3.160 3.160 0.000 0.000 0.000 3/17496 630.0 3.110 3.110 3.110 0.000 0.000 0.000 3/17496 640.0 3.060 3.060 3.060 0.000 0.000 0.000 3/17496 650.0 3.013 3.013 3.013 0.000 0.000 0.000 3/17496 660.0 2.967 2.967 2.967 0.000 0.000 0.000 3/17496 670.0 2.922 2.922 2.922 0.000 0.000 0.000 3/17496 680.0 2.879 2.879 2.879 0.000 0.000 0.000 3/17496 690.0 2.836 2.836 2.836 0.000 0.000 0.000 3/17496 700.0 2.795 2.795 2.795 0.000 0.000 0.000 3/17496 710.0 2.756 2.756 2.756 0.000 0.000 0.000 3/17496 720.0 2.717 2.717 2.717 0.000 0.000 0.000 3/17496 730.0 2.680 2.680 2.680 0.000 0.000 0.000 3/17496 740.0 2.643 2.643 2.643 0.000 0.000 0.000 3/17496 750.0 2.608 2.608 2.608 0.000 0.000 0.000 3/17496 760.0 2.573 2.573 2.573 0.000 0.000 0.000 3/17496 770.0 2.539 2.539 2.539 0.000 0.000 0.000 3/17496 780.0 2.507 2.507 2.507 0.000 0.000 0.000 3/17496 790.0 2.475 2.475 2.475 0.000 0.000 0.000 3/17496 800.0 2.444 2.444 2.444 0.000 0.000 0.000 3/17496 810.0 2.413 2.413 2.413 0.000 0.000 0.000 3/17496 820.0 2.384 2.384 2.384 0.000 0.000 0.000 3/17496 830.0 2.355 2.355 2.355 0.000 0.000 0.000 3/17496 840.0 2.326 2.326 2.326 0.000 0.000 0.000 3/17496 850.0 2.299 2.299 2.299 0.000 0.000 0.000 3/17496 860.0 2.272 2.272 2.272 0.000 0.000 0.000 3/17496 870.0 2.246 2.246 2.246 0.000 0.000 0.000 3/17496 880.0 2.220 2.220 2.220 0.000 0.000 0.000 3/17496 890.0 2.195 2.195 2.195 0.000 0.000 0.000 3/17496 900.0 2.171 2.171 2.171 0.000 0.000 0.000 3/17496 910.0 2.147 2.147 2.147 0.000 0.000 0.000 3/17496 920.0 2.123 2.123 2.123 0.000 0.000 0.000 3/17496 930.0 2.100 2.100 2.100 0.000 0.000 0.000 3/17496 940.0 2.078 2.078 2.078 0.000 0.000 0.000 3/17496 950.0 2.056 2.056 2.056 0.000 0.000 0.000 3/17496 960.0 2.034 2.034 2.034 0.000 0.000 0.000 3/17496 970.0 2.013 2.013 2.013 0.000 0.000 0.000 3/17496 980.0 1.993 1.993 1.993 0.000 0.000 0.000 3/17496 990.0 1.973 1.973 1.973 0.000 0.000 0.000 3/17496 1000.0 1.953 1.953 1.953 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 23:45:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|