----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:20:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fd-3m (227) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 5.526081800000000 5.526081800000000 b 5.526081800000000 0.000000000000000 5.526081800000000 c 5.526081800000000 5.526081800000000 0.000000000000000 Atomic positions (fractional): *1 S 0.88241414063322 0.88241414063322 0.35275757810035 32.065 2 S 0.89724242189965 0.36758585936678 0.36758585936678 32.065 3 S 0.36758585936678 0.36758585936678 0.36758585936678 32.065 4 S 0.36758585936678 0.89724242189965 0.36758585936678 32.065 5 S 0.88241414063322 0.88241414063322 0.88241414063322 32.065 6 S 0.88241414063322 0.35275757810035 0.88241414063322 32.065 7 S 0.36758585936678 0.36758585936678 0.89724242189965 32.065 8 S 0.35275757810035 0.88241414063322 0.88241414063322 32.065 *9 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 10 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 *11 Er 0.62500000000000 0.12500000000000 0.12500000000000 167.259 12 Er 0.12500000000000 0.12500000000000 0.62500000000000 167.259 13 Er 0.12500000000000 0.62500000000000 0.12500000000000 167.259 14 Er 0.12500000000000 0.12500000000000 0.12500000000000 167.259 -------------------------------- unit cell --------------------------------- Lattice vectors: a 11.052163600000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.052163600000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.052163600000000 Atomic positions (fractional): *1 S 0.11758585936678 0.11758585936678 0.88241414063322 32.065 > 1 2 S 0.86758585936678 0.13241414063322 0.63241414063322 32.065 > 2 3 S 0.36758585936678 0.86758585936678 0.86758585936678 32.065 > 3 4 S 0.13241414063322 0.86758585936678 0.63241414063322 32.065 > 4 5 S 0.38241414063322 0.38241414063322 0.88241414063322 32.065 > 5 6 S 0.11758585936678 0.38241414063322 0.61758585936678 32.065 > 6 7 S 0.63241414063322 0.13241414063322 0.86758585936678 32.065 > 7 8 S 0.38241414063322 0.11758585936678 0.61758585936678 32.065 > 8 9 S 0.11758585936678 0.61758585936678 0.38241414063322 32.065 > 1 10 S 0.86758585936678 0.63241414063322 0.13241414063322 32.065 > 2 11 S 0.36758585936678 0.36758585936678 0.36758585936678 32.065 > 3 12 S 0.13241414063322 0.36758585936678 0.13241414063322 32.065 > 4 13 S 0.38241414063322 0.88241414063322 0.38241414063322 32.065 > 5 14 S 0.11758585936678 0.88241414063322 0.11758585936678 32.065 > 6 15 S 0.63241414063322 0.63241414063322 0.36758585936678 32.065 > 7 16 S 0.38241414063322 0.61758585936678 0.11758585936678 32.065 > 8 17 S 0.61758585936678 0.11758585936678 0.38241414063322 32.065 > 1 18 S 0.36758585936678 0.13241414063322 0.13241414063322 32.065 > 2 19 S 0.86758585936678 0.86758585936678 0.36758585936678 32.065 > 3 20 S 0.63241414063322 0.86758585936678 0.13241414063322 32.065 > 4 21 S 0.88241414063322 0.38241414063322 0.38241414063322 32.065 > 5 22 S 0.61758585936678 0.38241414063322 0.11758585936678 32.065 > 6 23 S 0.13241414063322 0.13241414063322 0.36758585936678 32.065 > 7 24 S 0.88241414063322 0.11758585936678 0.11758585936678 32.065 > 8 25 S 0.61758585936678 0.61758585936678 0.88241414063322 32.065 > 1 26 S 0.36758585936678 0.63241414063322 0.63241414063322 32.065 > 2 27 S 0.86758585936678 0.36758585936678 0.86758585936678 32.065 > 3 28 S 0.63241414063322 0.36758585936678 0.63241414063322 32.065 > 4 29 S 0.88241414063322 0.88241414063322 0.88241414063322 32.065 > 5 30 S 0.61758585936678 0.88241414063322 0.61758585936678 32.065 > 6 31 S 0.13241414063322 0.63241414063322 0.86758585936678 32.065 > 7 32 S 0.88241414063322 0.61758585936678 0.61758585936678 32.065 > 8 *33 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 9 34 Cd 0.25000000000000 0.25000000000000 0.75000000000000 112.411 > 10 35 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 9 36 Cd 0.25000000000000 0.75000000000000 0.25000000000000 112.411 > 10 37 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 9 38 Cd 0.75000000000000 0.25000000000000 0.25000000000000 112.411 > 10 39 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 9 40 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 > 10 *41 Er 0.12500000000000 0.87500000000000 0.87500000000000 167.259 > 11 42 Er 0.37500000000000 0.87500000000000 0.62500000000000 167.259 > 12 43 Er 0.37500000000000 0.62500000000000 0.87500000000000 167.259 > 13 44 Er 0.12500000000000 0.62500000000000 0.62500000000000 167.259 > 14 45 Er 0.12500000000000 0.37500000000000 0.37500000000000 167.259 > 11 46 Er 0.37500000000000 0.37500000000000 0.12500000000000 167.259 > 12 47 Er 0.37500000000000 0.12500000000000 0.37500000000000 167.259 > 13 48 Er 0.12500000000000 0.12500000000000 0.12500000000000 167.259 > 14 49 Er 0.62500000000000 0.87500000000000 0.37500000000000 167.259 > 11 50 Er 0.87500000000000 0.87500000000000 0.12500000000000 167.259 > 12 51 Er 0.87500000000000 0.62500000000000 0.37500000000000 167.259 > 13 52 Er 0.62500000000000 0.62500000000000 0.12500000000000 167.259 > 14 53 Er 0.62500000000000 0.37500000000000 0.87500000000000 167.259 > 11 54 Er 0.87500000000000 0.37500000000000 0.62500000000000 167.259 > 12 55 Er 0.87500000000000 0.12500000000000 0.87500000000000 167.259 > 13 56 Er 0.62500000000000 0.12500000000000 0.62500000000000 167.259 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.052163600000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.052163600000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.052163600000000 Atomic positions (fractional): *1 S 0.11758585936678 0.11758585936678 0.88241414063322 32.065 > 1 2 S 0.86758585936678 0.13241414063322 0.63241414063322 32.065 > 2 3 S 0.36758585936678 0.86758585936678 0.86758585936678 32.065 > 3 4 S 0.13241414063322 0.86758585936678 0.63241414063322 32.065 > 4 5 S 0.38241414063322 0.38241414063322 0.88241414063322 32.065 > 5 6 S 0.11758585936678 0.38241414063322 0.61758585936678 32.065 > 6 7 S 0.63241414063322 0.13241414063322 0.86758585936678 32.065 > 7 8 S 0.38241414063322 0.11758585936678 0.61758585936678 32.065 > 8 9 S 0.11758585936678 0.61758585936678 0.38241414063322 32.065 > 1 10 S 0.86758585936678 0.63241414063322 0.13241414063322 32.065 > 2 11 S 0.36758585936678 0.36758585936678 0.36758585936678 32.065 > 3 12 S 0.13241414063322 0.36758585936678 0.13241414063322 32.065 > 4 13 S 0.38241414063322 0.88241414063322 0.38241414063322 32.065 > 5 14 S 0.11758585936678 0.88241414063322 0.11758585936678 32.065 > 6 15 S 0.63241414063322 0.63241414063322 0.36758585936678 32.065 > 7 16 S 0.38241414063322 0.61758585936678 0.11758585936678 32.065 > 8 17 S 0.61758585936678 0.11758585936678 0.38241414063322 32.065 > 1 18 S 0.36758585936678 0.13241414063322 0.13241414063322 32.065 > 2 19 S 0.86758585936678 0.86758585936678 0.36758585936678 32.065 > 3 20 S 0.63241414063322 0.86758585936678 0.13241414063322 32.065 > 4 21 S 0.88241414063322 0.38241414063322 0.38241414063322 32.065 > 5 22 S 0.61758585936678 0.38241414063322 0.11758585936678 32.065 > 6 23 S 0.13241414063322 0.13241414063322 0.36758585936678 32.065 > 7 24 S 0.88241414063322 0.11758585936678 0.11758585936678 32.065 > 8 25 S 0.61758585936678 0.61758585936678 0.88241414063322 32.065 > 1 26 S 0.36758585936678 0.63241414063322 0.63241414063322 32.065 > 2 27 S 0.86758585936678 0.36758585936678 0.86758585936678 32.065 > 3 28 S 0.63241414063322 0.36758585936678 0.63241414063322 32.065 > 4 29 S 0.88241414063322 0.88241414063322 0.88241414063322 32.065 > 5 30 S 0.61758585936678 0.88241414063322 0.61758585936678 32.065 > 6 31 S 0.13241414063322 0.63241414063322 0.86758585936678 32.065 > 7 32 S 0.88241414063322 0.61758585936678 0.61758585936678 32.065 > 8 *33 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 9 34 Cd 0.25000000000000 0.25000000000000 0.75000000000000 112.411 > 10 35 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 9 36 Cd 0.25000000000000 0.75000000000000 0.25000000000000 112.411 > 10 37 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 9 38 Cd 0.75000000000000 0.25000000000000 0.25000000000000 112.411 > 10 39 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 9 40 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 > 10 *41 Er 0.12500000000000 0.87500000000000 0.87500000000000 167.259 > 11 42 Er 0.37500000000000 0.87500000000000 0.62500000000000 167.259 > 12 43 Er 0.37500000000000 0.62500000000000 0.87500000000000 167.259 > 13 44 Er 0.12500000000000 0.62500000000000 0.62500000000000 167.259 > 14 45 Er 0.12500000000000 0.37500000000000 0.37500000000000 167.259 > 11 46 Er 0.37500000000000 0.37500000000000 0.12500000000000 167.259 > 12 47 Er 0.37500000000000 0.12500000000000 0.37500000000000 167.259 > 13 48 Er 0.12500000000000 0.12500000000000 0.12500000000000 167.259 > 14 49 Er 0.62500000000000 0.87500000000000 0.37500000000000 167.259 > 11 50 Er 0.87500000000000 0.87500000000000 0.12500000000000 167.259 > 12 51 Er 0.87500000000000 0.62500000000000 0.37500000000000 167.259 > 13 52 Er 0.62500000000000 0.62500000000000 0.12500000000000 167.259 > 14 53 Er 0.62500000000000 0.37500000000000 0.87500000000000 167.259 > 11 54 Er 0.87500000000000 0.37500000000000 0.62500000000000 167.259 > 12 55 Er 0.87500000000000 0.12500000000000 0.87500000000000 167.259 > 13 56 Er 0.62500000000000 0.12500000000000 0.62500000000000 167.259 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.5172321 0.0000000 0.0000000 0.0000000 6.5172321 0.0000000 0.0000000 0.0000000 6.5172321 -------------------------- Born effective charges -------------------------- 1 S -2.5411577 -0.2148529 0.2148529 -0.2148529 -2.5411577 0.2148529 0.2148529 0.2148529 -2.5411577 2 S -2.5411577 0.2148529 0.2148529 0.2148529 -2.5411577 -0.2148529 0.2148529 -0.2148529 -2.5411577 3 S -2.5411577 -0.2148529 -0.2148529 -0.2148529 -2.5411577 -0.2148529 -0.2148529 -0.2148529 -2.5411577 4 S -2.5411577 0.2148529 -0.2148529 0.2148529 -2.5411577 0.2148529 -0.2148529 0.2148529 -2.5411577 5 S -2.5411577 -0.2148529 -0.2148529 -0.2148529 -2.5411577 -0.2148529 -0.2148529 -0.2148529 -2.5411577 6 S -2.5411577 0.2148529 -0.2148529 0.2148529 -2.5411577 0.2148529 -0.2148529 0.2148529 -2.5411577 7 S -2.5411577 -0.2148529 0.2148529 -0.2148529 -2.5411577 0.2148529 0.2148529 0.2148529 -2.5411577 8 S -2.5411577 0.2148529 0.2148529 0.2148529 -2.5411577 -0.2148529 0.2148529 -0.2148529 -2.5411577 9 Cd 2.6013634 0.0000000 0.0000000 0.0000000 2.6013634 0.0000000 0.0000000 0.0000000 2.6013634 10 Cd 2.6013634 0.0000000 0.0000000 0.0000000 2.6013634 0.0000000 0.0000000 0.0000000 2.6013634 11 Er 3.7816337 -0.4364256 -0.4364256 -0.4364256 3.7816337 0.4364256 -0.4364256 0.4364256 3.7816337 12 Er 3.7816337 0.4364256 -0.4364256 0.4364256 3.7816337 -0.4364256 -0.4364256 -0.4364256 3.7816337 13 Er 3.7816337 -0.4364256 0.4364256 -0.4364256 3.7816337 -0.4364256 0.4364256 -0.4364256 3.7816337 14 Er 3.7816337 0.4364256 0.4364256 0.4364256 3.7816337 0.4364256 0.4364256 0.4364256 3.7816337 ---------------------------------------------------------------------------- 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: 168/168 Permutation basis: 4641/4641 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 103 Number of blocks in projector: 103 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: 56 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 47 Use standard eigh solver. Tree of FC basis block matrices: - (103, 98), data: False |-- (47, 44), data: True |-- (56, 54), data: True ----- Solver_atoms: 1 -- 56 / 56 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 80 / 80 - Time: 0.029 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.031 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 168/168 Permutation basis: 4641/4641 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 103 Number of blocks in projector: 103 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: 56 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 47 Use standard eigh solver. Tree of FC basis block matrices: - (103, 98), data: False |-- (47, 44), data: True |-- (56, 54), 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 19:20:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:20:22]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fd-3m (227) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 5.526081800000000 5.526081800000000 b 5.526081800000000 0.000000000000000 5.526081800000000 c 5.526081800000000 5.526081800000000 0.000000000000000 Atomic positions (fractional): 1 S 0.88241414063322 0.88241414063322 0.35275757810035 32.065 2 S 0.89724242189965 0.36758585936678 0.36758585936678 32.065 3 S 0.36758585936678 0.36758585936678 0.36758585936678 32.065 4 S 0.36758585936678 0.89724242189965 0.36758585936678 32.065 5 S 0.88241414063322 0.88241414063322 0.88241414063322 32.065 6 S 0.88241414063322 0.35275757810035 0.88241414063322 32.065 7 S 0.36758585936678 0.36758585936678 0.89724242189965 32.065 8 S 0.35275757810035 0.88241414063322 0.88241414063322 32.065 9 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 10 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 11 Er 0.62500000000000 0.12500000000000 0.12500000000000 167.259 12 Er 0.12500000000000 0.12500000000000 0.62500000000000 167.259 13 Er 0.12500000000000 0.62500000000000 0.12500000000000 167.259 14 Er 0.12500000000000 0.12500000000000 0.12500000000000 167.259 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.052163600000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.052163600000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.052163600000000 Atomic positions (fractional): 1 S 0.11758585936678 0.11758585936678 0.88241414063322 32.065 > 1 2 S 0.86758585936678 0.13241414063322 0.63241414063322 32.065 > 2 3 S 0.36758585936678 0.86758585936678 0.86758585936678 32.065 > 3 4 S 0.13241414063322 0.86758585936678 0.63241414063322 32.065 > 4 5 S 0.38241414063322 0.38241414063322 0.88241414063322 32.065 > 5 6 S 0.11758585936678 0.38241414063322 0.61758585936678 32.065 > 6 7 S 0.63241414063322 0.13241414063322 0.86758585936678 32.065 > 7 8 S 0.38241414063322 0.11758585936678 0.61758585936678 32.065 > 8 9 S 0.11758585936678 0.61758585936678 0.38241414063322 32.065 > 1 10 S 0.86758585936678 0.63241414063322 0.13241414063322 32.065 > 2 11 S 0.36758585936678 0.36758585936678 0.36758585936678 32.065 > 3 12 S 0.13241414063322 0.36758585936678 0.13241414063322 32.065 > 4 13 S 0.38241414063322 0.88241414063322 0.38241414063322 32.065 > 5 14 S 0.11758585936678 0.88241414063322 0.11758585936678 32.065 > 6 15 S 0.63241414063322 0.63241414063322 0.36758585936678 32.065 > 7 16 S 0.38241414063322 0.61758585936678 0.11758585936678 32.065 > 8 17 S 0.61758585936678 0.11758585936678 0.38241414063322 32.065 > 1 18 S 0.36758585936678 0.13241414063322 0.13241414063322 32.065 > 2 19 S 0.86758585936678 0.86758585936678 0.36758585936678 32.065 > 3 20 S 0.63241414063322 0.86758585936678 0.13241414063322 32.065 > 4 21 S 0.88241414063322 0.38241414063322 0.38241414063322 32.065 > 5 22 S 0.61758585936678 0.38241414063322 0.11758585936678 32.065 > 6 23 S 0.13241414063322 0.13241414063322 0.36758585936678 32.065 > 7 24 S 0.88241414063322 0.11758585936678 0.11758585936678 32.065 > 8 25 S 0.61758585936678 0.61758585936678 0.88241414063322 32.065 > 1 26 S 0.36758585936678 0.63241414063322 0.63241414063322 32.065 > 2 27 S 0.86758585936678 0.36758585936678 0.86758585936678 32.065 > 3 28 S 0.63241414063322 0.36758585936678 0.63241414063322 32.065 > 4 29 S 0.88241414063322 0.88241414063322 0.88241414063322 32.065 > 5 30 S 0.61758585936678 0.88241414063322 0.61758585936678 32.065 > 6 31 S 0.13241414063322 0.63241414063322 0.86758585936678 32.065 > 7 32 S 0.88241414063322 0.61758585936678 0.61758585936678 32.065 > 8 33 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 33 34 Cd 0.25000000000000 0.25000000000000 0.75000000000000 112.411 > 34 35 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 33 36 Cd 0.25000000000000 0.75000000000000 0.25000000000000 112.411 > 34 37 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 33 38 Cd 0.75000000000000 0.25000000000000 0.25000000000000 112.411 > 34 39 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 33 40 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 > 34 41 Er 0.12500000000000 0.87500000000000 0.87500000000000 167.259 > 41 42 Er 0.37500000000000 0.87500000000000 0.62500000000000 167.259 > 42 43 Er 0.37500000000000 0.62500000000000 0.87500000000000 167.259 > 43 44 Er 0.12500000000000 0.62500000000000 0.62500000000000 167.259 > 44 45 Er 0.12500000000000 0.37500000000000 0.37500000000000 167.259 > 41 46 Er 0.37500000000000 0.37500000000000 0.12500000000000 167.259 > 42 47 Er 0.37500000000000 0.12500000000000 0.37500000000000 167.259 > 43 48 Er 0.12500000000000 0.12500000000000 0.12500000000000 167.259 > 44 49 Er 0.62500000000000 0.87500000000000 0.37500000000000 167.259 > 41 50 Er 0.87500000000000 0.87500000000000 0.12500000000000 167.259 > 42 51 Er 0.87500000000000 0.62500000000000 0.37500000000000 167.259 > 43 52 Er 0.62500000000000 0.62500000000000 0.12500000000000 167.259 > 44 53 Er 0.62500000000000 0.37500000000000 0.87500000000000 167.259 > 41 54 Er 0.87500000000000 0.37500000000000 0.62500000000000 167.259 > 42 55 Er 0.87500000000000 0.12500000000000 0.87500000000000 167.259 > 43 56 Er 0.62500000000000 0.12500000000000 0.62500000000000 167.259 > 44 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.5172321 0.0000000 0.0000000 0.0000000 6.5172321 0.0000000 0.0000000 0.0000000 6.5172321 -------------------------- Born effective charges -------------------------- 1 S -2.5411577 -0.2148529 0.2148529 -0.2148529 -2.5411577 0.2148529 0.2148529 0.2148529 -2.5411577 2 S -2.5411577 0.2148529 0.2148529 0.2148529 -2.5411577 -0.2148529 0.2148529 -0.2148529 -2.5411577 3 S -2.5411577 -0.2148529 -0.2148529 -0.2148529 -2.5411577 -0.2148529 -0.2148529 -0.2148529 -2.5411577 4 S -2.5411577 0.2148529 -0.2148529 0.2148529 -2.5411577 0.2148529 -0.2148529 0.2148529 -2.5411577 5 S -2.5411577 -0.2148529 -0.2148529 -0.2148529 -2.5411577 -0.2148529 -0.2148529 -0.2148529 -2.5411577 6 S -2.5411577 0.2148529 -0.2148529 0.2148529 -2.5411577 0.2148529 -0.2148529 0.2148529 -2.5411577 7 S -2.5411577 -0.2148529 0.2148529 -0.2148529 -2.5411577 0.2148529 0.2148529 0.2148529 -2.5411577 8 S -2.5411577 0.2148529 0.2148529 0.2148529 -2.5411577 -0.2148529 0.2148529 -0.2148529 -2.5411577 9 Cd 2.6013634 0.0000000 0.0000000 0.0000000 2.6013634 0.0000000 0.0000000 0.0000000 2.6013634 10 Cd 2.6013634 0.0000000 0.0000000 0.0000000 2.6013634 0.0000000 0.0000000 0.0000000 2.6013634 11 Er 3.7816337 -0.4364256 -0.4364256 -0.4364256 3.7816337 0.4364256 -0.4364256 0.4364256 3.7816337 12 Er 3.7816337 0.4364256 -0.4364256 0.4364256 3.7816337 -0.4364256 -0.4364256 -0.4364256 3.7816337 13 Er 3.7816337 -0.4364256 0.4364256 -0.4364256 3.7816337 -0.4364256 0.4364256 -0.4364256 3.7816337 14 Er 3.7816337 0.4364256 0.4364256 0.4364256 3.7816337 0.4364256 0.4364256 0.4364256 3.7816337 ---------------------------------------------------------------------------- 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] Computing fc3[ 41, 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: -0.00000001 (yyy) -0.00000001 (yyy) -0.00000001 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:20:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:20:24]------------------------- 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): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fd-3m (227) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 5.526081800000000 5.526081800000000 b 5.526081800000000 0.000000000000000 5.526081800000000 c 5.526081800000000 5.526081800000000 0.000000000000000 Atomic positions (fractional): 1 S 0.88241414063322 0.88241414063322 0.35275757810035 32.065 2 S 0.89724242189965 0.36758585936678 0.36758585936678 32.065 3 S 0.36758585936678 0.36758585936678 0.36758585936678 32.065 4 S 0.36758585936678 0.89724242189965 0.36758585936678 32.065 5 S 0.88241414063322 0.88241414063322 0.88241414063322 32.065 6 S 0.88241414063322 0.35275757810035 0.88241414063322 32.065 7 S 0.36758585936678 0.36758585936678 0.89724242189965 32.065 8 S 0.35275757810035 0.88241414063322 0.88241414063322 32.065 9 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 10 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 11 Er 0.62500000000000 0.12500000000000 0.12500000000000 167.259 12 Er 0.12500000000000 0.12500000000000 0.62500000000000 167.259 13 Er 0.12500000000000 0.62500000000000 0.12500000000000 167.259 14 Er 0.12500000000000 0.12500000000000 0.12500000000000 167.259 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.052163600000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.052163600000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.052163600000000 Atomic positions (fractional): 1 S 0.11758585936678 0.11758585936678 0.88241414063322 32.065 > 1 2 S 0.86758585936678 0.13241414063322 0.63241414063322 32.065 > 2 3 S 0.36758585936678 0.86758585936678 0.86758585936678 32.065 > 3 4 S 0.13241414063322 0.86758585936678 0.63241414063322 32.065 > 4 5 S 0.38241414063322 0.38241414063322 0.88241414063322 32.065 > 5 6 S 0.11758585936678 0.38241414063322 0.61758585936678 32.065 > 6 7 S 0.63241414063322 0.13241414063322 0.86758585936678 32.065 > 7 8 S 0.38241414063322 0.11758585936678 0.61758585936678 32.065 > 8 9 S 0.11758585936678 0.61758585936678 0.38241414063322 32.065 > 1 10 S 0.86758585936678 0.63241414063322 0.13241414063322 32.065 > 2 11 S 0.36758585936678 0.36758585936678 0.36758585936678 32.065 > 3 12 S 0.13241414063322 0.36758585936678 0.13241414063322 32.065 > 4 13 S 0.38241414063322 0.88241414063322 0.38241414063322 32.065 > 5 14 S 0.11758585936678 0.88241414063322 0.11758585936678 32.065 > 6 15 S 0.63241414063322 0.63241414063322 0.36758585936678 32.065 > 7 16 S 0.38241414063322 0.61758585936678 0.11758585936678 32.065 > 8 17 S 0.61758585936678 0.11758585936678 0.38241414063322 32.065 > 1 18 S 0.36758585936678 0.13241414063322 0.13241414063322 32.065 > 2 19 S 0.86758585936678 0.86758585936678 0.36758585936678 32.065 > 3 20 S 0.63241414063322 0.86758585936678 0.13241414063322 32.065 > 4 21 S 0.88241414063322 0.38241414063322 0.38241414063322 32.065 > 5 22 S 0.61758585936678 0.38241414063322 0.11758585936678 32.065 > 6 23 S 0.13241414063322 0.13241414063322 0.36758585936678 32.065 > 7 24 S 0.88241414063322 0.11758585936678 0.11758585936678 32.065 > 8 25 S 0.61758585936678 0.61758585936678 0.88241414063322 32.065 > 1 26 S 0.36758585936678 0.63241414063322 0.63241414063322 32.065 > 2 27 S 0.86758585936678 0.36758585936678 0.86758585936678 32.065 > 3 28 S 0.63241414063322 0.36758585936678 0.63241414063322 32.065 > 4 29 S 0.88241414063322 0.88241414063322 0.88241414063322 32.065 > 5 30 S 0.61758585936678 0.88241414063322 0.61758585936678 32.065 > 6 31 S 0.13241414063322 0.63241414063322 0.86758585936678 32.065 > 7 32 S 0.88241414063322 0.61758585936678 0.61758585936678 32.065 > 8 33 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 33 34 Cd 0.25000000000000 0.25000000000000 0.75000000000000 112.411 > 34 35 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 33 36 Cd 0.25000000000000 0.75000000000000 0.25000000000000 112.411 > 34 37 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 33 38 Cd 0.75000000000000 0.25000000000000 0.25000000000000 112.411 > 34 39 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 33 40 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 > 34 41 Er 0.12500000000000 0.87500000000000 0.87500000000000 167.259 > 41 42 Er 0.37500000000000 0.87500000000000 0.62500000000000 167.259 > 42 43 Er 0.37500000000000 0.62500000000000 0.87500000000000 167.259 > 43 44 Er 0.12500000000000 0.62500000000000 0.62500000000000 167.259 > 44 45 Er 0.12500000000000 0.37500000000000 0.37500000000000 167.259 > 41 46 Er 0.37500000000000 0.37500000000000 0.12500000000000 167.259 > 42 47 Er 0.37500000000000 0.12500000000000 0.37500000000000 167.259 > 43 48 Er 0.12500000000000 0.12500000000000 0.12500000000000 167.259 > 44 49 Er 0.62500000000000 0.87500000000000 0.37500000000000 167.259 > 41 50 Er 0.87500000000000 0.87500000000000 0.12500000000000 167.259 > 42 51 Er 0.87500000000000 0.62500000000000 0.37500000000000 167.259 > 43 52 Er 0.62500000000000 0.62500000000000 0.12500000000000 167.259 > 44 53 Er 0.62500000000000 0.37500000000000 0.87500000000000 167.259 > 41 54 Er 0.87500000000000 0.37500000000000 0.62500000000000 167.259 > 42 55 Er 0.87500000000000 0.12500000000000 0.87500000000000 167.259 > 43 56 Er 0.62500000000000 0.12500000000000 0.62500000000000 167.259 > 44 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.5172321 0.0000000 0.0000000 0.0000000 6.5172321 0.0000000 0.0000000 0.0000000 6.5172321 -------------------------- Born effective charges -------------------------- 1 S -2.5411577 -0.2148529 0.2148529 -0.2148529 -2.5411577 0.2148529 0.2148529 0.2148529 -2.5411577 2 S -2.5411577 0.2148529 0.2148529 0.2148529 -2.5411577 -0.2148529 0.2148529 -0.2148529 -2.5411577 3 S -2.5411577 -0.2148529 -0.2148529 -0.2148529 -2.5411577 -0.2148529 -0.2148529 -0.2148529 -2.5411577 4 S -2.5411577 0.2148529 -0.2148529 0.2148529 -2.5411577 0.2148529 -0.2148529 0.2148529 -2.5411577 5 S -2.5411577 -0.2148529 -0.2148529 -0.2148529 -2.5411577 -0.2148529 -0.2148529 -0.2148529 -2.5411577 6 S -2.5411577 0.2148529 -0.2148529 0.2148529 -2.5411577 0.2148529 -0.2148529 0.2148529 -2.5411577 7 S -2.5411577 -0.2148529 0.2148529 -0.2148529 -2.5411577 0.2148529 0.2148529 0.2148529 -2.5411577 8 S -2.5411577 0.2148529 0.2148529 0.2148529 -2.5411577 -0.2148529 0.2148529 -0.2148529 -2.5411577 9 Cd 2.6013634 0.0000000 0.0000000 0.0000000 2.6013634 0.0000000 0.0000000 0.0000000 2.6013634 10 Cd 2.6013634 0.0000000 0.0000000 0.0000000 2.6013634 0.0000000 0.0000000 0.0000000 2.6013634 11 Er 3.7816337 -0.4364256 -0.4364256 -0.4364256 3.7816337 0.4364256 -0.4364256 0.4364256 3.7816337 12 Er 3.7816337 0.4364256 -0.4364256 0.4364256 3.7816337 -0.4364256 -0.4364256 -0.4364256 3.7816337 13 Er 3.7816337 -0.4364256 0.4364256 -0.4364256 3.7816337 -0.4364256 0.4364256 -0.4364256 3.7816337 14 Er 3.7816337 0.4364256 0.4364256 0.4364256 3.7816337 0.4364256 0.4364256 0.4364256 3.7816337 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (yyy) -0.00000001 (yyy) -0.00000001 (yyy) 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 ... [ 8 8 8 ] 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: 0.60, Number of G-points: 307, Lambda: 0.16 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/29) ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 29 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 1.269 ( 0.000 0.000 -0.000) 0.000 1.269 ( -0.000 0.000 -0.000) 0.000 1.269 ( 0.000 -0.000 0.000) 0.000 2.126 ( 0.000 -0.000 0.000) 0.000 2.126 ( -0.000 0.000 0.000) 0.000 2.126 ( 0.000 0.000 -0.000) 0.000 2.447 ( 0.000 -0.000 0.000) 0.000 2.447 ( 0.000 0.000 0.000) 0.000 2.820 ( -0.000 -0.000 -0.000) 0.000 2.820 ( 0.000 0.000 0.000) 0.000 2.820 ( 0.000 -0.000 0.000) 0.000 4.518 ( -0.000 0.000 0.000) 0.000 4.518 ( 0.000 0.000 0.000) 0.000 4.518 ( 0.000 -0.000 0.000) 0.000 4.956 ( -0.000 0.000 0.000) 0.000 5.558 ( 0.000 -0.000 -0.000) 0.000 5.558 ( -0.000 0.000 0.000) 0.000 5.558 ( 0.000 -0.000 0.000) 0.000 6.026 ( -0.000 0.000 0.000) 0.000 6.026 ( -0.000 0.000 0.000) 0.000 6.026 ( -0.000 0.000 -0.000) 0.000 6.184 ( 0.000 0.000 -0.000) 0.000 6.184 ( -0.000 0.000 0.000) 0.000 6.184 ( -0.000 0.000 0.000) 0.000 6.358 ( -0.000 0.000 0.000) 0.000 6.358 ( 0.000 0.000 0.000) 0.000 6.986 ( -0.000 -0.000 0.000) 0.000 6.986 ( 0.000 -0.000 -0.000) 0.000 7.460 ( 0.000 0.000 0.000) 0.000 7.460 ( 0.000 0.000 -0.000) 0.000 7.460 ( -0.000 0.000 0.000) 0.000 8.309 ( -0.000 0.000 -0.000) 0.000 8.309 ( 0.000 -0.000 -0.000) 0.000 8.309 ( 0.000 0.000 0.000) 0.000 8.866 ( -0.000 0.000 0.000) 0.000 8.866 ( -0.000 0.000 -0.000) 0.000 8.866 ( 0.000 0.000 0.000) 0.000 9.701 ( 0.000 -0.000 0.000) 0.000 10.204 ( 0.000 -0.000 -0.000) 0.000 ======================= Grid point 1 (2/29) ======================= q-point: ( 0.12 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.368 ( -10.278 10.278 10.278) 17.803 0.368 ( -10.278 10.278 10.278) 17.803 0.863 ( -24.985 24.985 24.985) 43.276 1.274 ( -0.267 0.267 0.267) 0.462 1.321 ( -2.728 2.728 2.728) 4.725 1.321 ( -2.728 2.728 2.728) 4.725 2.139 ( -0.790 0.790 0.790) 1.369 2.139 ( -0.790 0.790 0.790) 1.369 2.155 ( -0.376 0.376 0.376) 0.651 2.349 ( 4.360 -4.360 -4.360) 7.551 2.349 ( 4.360 -4.360 -4.360) 7.551 2.793 ( 1.537 -1.537 -1.537) 2.661 2.937 ( -5.524 5.524 5.524) 9.567 2.937 ( -5.524 5.524 5.524) 9.567 4.473 ( 2.633 -2.633 -2.633) 4.560 4.473 ( 2.633 -2.633 -2.633) 4.560 4.502 ( 4.333 -4.333 -4.333) 7.505 4.900 ( 2.838 -2.838 -2.838) 4.915 5.571 ( -0.909 0.909 0.909) 1.574 5.571 ( -0.909 0.909 0.909) 1.574 6.033 ( -0.437 0.437 0.437) 0.758 6.051 ( -1.360 1.360 1.360) 2.355 6.051 ( -1.360 1.360 1.360) 2.355 6.198 ( -0.616 0.616 0.616) 1.067 6.198 ( -0.616 0.616 0.616) 1.067 6.206 ( -1.229 1.229 1.229) 2.128 6.376 ( -1.126 1.126 1.126) 1.950 6.376 ( -1.126 1.126 1.126) 1.950 6.967 ( 1.124 -1.124 -1.124) 1.946 6.967 ( 1.124 -1.124 -1.124) 1.946 7.003 ( -2.797 2.797 2.797) 4.844 7.486 ( -1.435 1.435 1.435) 2.485 7.487 ( -1.568 1.568 1.568) 2.716 7.487 ( -1.568 1.568 1.568) 2.716 8.329 ( -1.131 1.131 1.131) 1.959 8.329 ( -1.131 1.131 1.131) 1.959 8.846 ( 1.178 -1.178 -1.178) 2.040 8.846 ( 1.178 -1.178 -1.178) 2.040 8.904 ( -2.203 2.203 2.203) 3.816 9.649 ( 1.283 -1.283 -1.283) 2.222 9.703 ( -0.709 0.709 0.709) 1.227 10.191 ( 0.801 -0.801 -0.801) 1.388 ======================= Grid point 2 (3/29) ======================= q-point: ( 0.25 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.683 ( -8.178 8.178 8.178) 14.164 0.683 ( -8.178 8.178 8.178) 14.164 1.285 ( -0.376 0.376 0.376) 0.651 1.417 ( -2.290 2.290 2.290) 3.967 1.417 ( -2.290 2.290 2.290) 3.967 1.675 ( -22.196 22.196 22.196) 38.444 2.171 ( -0.367 0.367 0.367) 0.636 2.171 ( -0.367 0.367 0.367) 0.636 2.181 ( -1.580 1.580 1.580) 2.736 2.220 ( 2.150 -2.150 -2.150) 3.724 2.220 ( 2.150 -2.150 -2.150) 3.724 2.726 ( 2.208 -2.208 -2.208) 3.824 3.139 ( -6.044 6.044 6.044) 10.469 3.139 ( -6.044 6.044 6.044) 10.469 4.253 ( 10.438 -10.438 -10.438) 18.079 4.347 ( 4.609 -4.609 -4.609) 7.983 4.347 ( 4.609 -4.609 -4.609) 7.983 4.803 ( 2.457 -2.457 -2.457) 4.256 5.629 ( -2.633 2.633 2.633) 4.561 5.629 ( -2.633 2.633 2.633) 4.561 6.053 ( -0.683 0.683 0.683) 1.184 6.095 ( -0.606 0.606 0.606) 1.049 6.095 ( -0.606 0.606 0.606) 1.049 6.212 ( -0.342 0.342 0.342) 0.593 6.212 ( -0.342 0.342 0.342) 0.593 6.258 ( -1.659 1.659 1.659) 2.873 6.438 ( -2.464 2.464 2.464) 4.268 6.438 ( -2.464 2.464 2.464) 4.268 6.914 ( 1.878 -1.878 -1.878) 3.252 6.914 ( 1.878 -1.878 -1.878) 3.252 7.124 ( -3.983 3.983 3.983) 6.899 7.548 ( -2.046 2.046 2.046) 3.543 7.560 ( -2.612 2.612 2.612) 4.524 7.560 ( -2.612 2.612 2.612) 4.524 8.381 ( -1.857 1.857 1.857) 3.217 8.381 ( -1.857 1.857 1.857) 3.217 8.787 ( 2.224 -2.224 -2.224) 3.852 8.787 ( 2.224 -2.224 -2.224) 3.852 9.008 ( -3.778 3.778 3.778) 6.544 9.573 ( 3.005 -3.005 -3.005) 5.204 9.754 ( -2.115 2.115 2.115) 3.663 10.147 ( 1.820 -1.820 -1.820) 3.152 ======================= Grid point 3 (4/29) ======================= q-point: ( 0.38 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.914 ( -5.208 5.208 5.208) 9.021 0.914 ( -5.208 5.208 5.208) 9.021 1.297 ( -0.265 0.265 0.265) 0.458 1.449 ( 0.314 -0.314 -0.314) 0.543 1.449 ( 0.314 -0.314 -0.314) 0.543 2.115 ( -2.221 2.221 2.221) 3.847 2.131 ( 0.973 -0.973 -0.973) 1.686 2.131 ( 0.973 -0.973 -0.973) 1.686 2.241 ( -1.329 1.329 1.329) 2.301 2.241 ( -1.329 1.329 1.329) 2.301 2.490 ( -16.361 16.361 16.361) 28.338 2.673 ( -0.950 0.950 0.950) 1.645 3.329 ( -4.772 4.772 4.772) 8.265 3.329 ( -4.772 4.772 4.772) 8.265 3.811 ( 15.119 -15.119 -15.119) 26.186 4.182 ( 4.541 -4.541 -4.541) 7.866 4.182 ( 4.541 -4.541 -4.541) 7.866 4.742 ( 1.162 -1.162 -1.162) 2.012 5.750 ( -4.347 4.347 4.347) 7.529 5.750 ( -4.347 4.347 4.347) 7.529 6.051 ( 3.094 -3.094 -3.094) 5.359 6.051 ( 3.094 -3.094 -3.094) 5.359 6.075 ( -0.512 0.512 0.512) 0.886 6.241 ( -1.144 1.144 1.144) 1.982 6.241 ( -1.144 1.144 1.144) 1.982 6.308 ( -1.134 1.134 1.134) 1.965 6.529 ( -2.558 2.558 2.558) 4.430 6.529 ( -2.558 2.558 2.558) 4.430 6.846 ( 1.968 -1.968 -1.968) 3.409 6.846 ( 1.968 -1.968 -1.968) 3.409 7.245 ( -2.754 2.754 2.754) 4.770 7.612 ( -1.531 1.531 1.531) 2.652 7.648 ( -2.234 2.234 2.234) 3.869 7.648 ( -2.234 2.234 2.234) 3.869 8.448 ( -1.930 1.930 1.930) 3.343 8.448 ( -1.930 1.930 1.930) 3.343 8.703 ( 2.489 -2.489 -2.489) 4.311 8.703 ( 2.489 -2.489 -2.489) 4.311 9.151 ( -4.505 4.505 4.505) 7.802 9.453 ( 4.017 -4.017 -4.017) 6.957 9.841 ( -2.963 2.963 2.963) 5.132 10.068 ( 2.770 -2.770 -2.770) 4.797 ======================= Grid point 4 (5/29) ======================= q-point: (-0.50 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.010 ( -0.000 0.000 0.000) 0.000 1.010 ( -0.000 0.000 0.000) 0.000 1.301 ( -0.000 0.000 0.000) 0.000 1.432 ( -0.000 0.000 0.000) 0.000 1.432 ( -0.000 0.000 0.000) 0.000 2.117 ( -0.000 0.000 0.000) 0.000 2.117 ( -0.000 0.000 0.000) 0.000 2.138 ( -0.000 0.000 0.000) 0.000 2.267 ( -0.000 0.000 0.000) 0.000 2.267 ( -0.000 0.000 0.000) 0.000 2.611 ( -0.000 0.000 0.000) 0.000 3.055 ( 0.000 -0.000 -0.000) 0.000 3.357 ( -0.000 0.000 0.000) 0.000 3.422 ( -0.000 0.000 0.000) 0.000 3.422 ( -0.000 0.000 0.000) 0.000 4.091 ( -0.000 0.000 0.000) 0.000 4.091 ( -0.000 0.000 0.000) 0.000 4.723 ( -0.000 0.000 0.000) 0.000 5.895 ( 0.000 -0.000 -0.000) 0.000 5.895 ( 0.000 -0.000 -0.000) 0.000 5.926 ( -0.000 0.000 0.000) 0.000 5.926 ( -0.000 0.000 0.000) 0.000 6.084 ( -0.000 0.000 0.000) 0.000 6.264 ( -0.000 0.000 0.000) 0.000 6.264 ( -0.000 0.000 0.000) 0.000 6.328 ( -0.000 0.000 0.000) 0.000 6.581 ( -0.000 0.000 0.000) 0.000 6.581 ( -0.000 0.000 0.000) 0.000 6.805 ( -0.000 0.000 0.000) 0.000 6.805 ( -0.000 0.000 0.000) 0.000 7.294 ( -0.000 0.000 0.000) 0.000 7.640 ( -0.000 0.000 0.000) 0.000 7.690 ( -0.000 0.000 0.000) 0.000 7.690 ( -0.000 0.000 0.000) 0.000 8.490 ( 0.000 -0.000 -0.000) 0.000 8.490 ( 0.000 -0.000 -0.000) 0.000 8.649 ( -0.000 0.000 0.000) 0.000 8.649 ( -0.000 0.000 0.000) 0.000 9.302 ( -0.000 0.000 0.000) 0.000 9.310 ( 0.000 -0.000 -0.000) 0.000 9.928 ( 0.000 -0.000 -0.000) 0.000 9.985 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 10 (6/29) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.472 ( 0.000 -0.000 19.546) 19.546 0.472 ( 0.000 -0.000 19.546) 19.546 0.945 ( 0.000 -0.000 40.660) 40.660 1.306 ( 0.000 -0.000 3.199) 3.199 1.306 ( 0.000 -0.000 3.199) 3.199 1.350 ( 0.000 -0.000 6.805) 6.805 2.138 ( 0.000 -0.000 1.237) 1.237 2.138 ( 0.000 -0.000 1.237) 1.237 2.177 ( 0.000 -0.000 2.360) 2.360 2.250 ( -0.000 0.000 -11.432) 11.432 2.420 ( -0.000 0.000 -2.425) 2.425 2.839 ( 0.000 -0.000 1.757) 1.757 2.839 ( 0.000 -0.000 1.757) 1.757 2.997 ( 0.000 -0.000 9.983) 9.983 4.449 ( -0.000 0.000 -6.069) 6.069 4.449 ( -0.000 0.000 -6.069) 6.069 4.490 ( -0.000 0.000 -6.870) 6.870 4.874 ( -0.000 0.000 -7.047) 7.047 5.604 ( 0.000 -0.000 3.739) 3.739 5.604 ( 0.000 -0.000 3.739) 3.739 6.050 ( 0.000 -0.000 2.195) 2.195 6.050 ( 0.000 -0.000 2.195) 2.195 6.060 ( 0.000 -0.000 2.857) 2.857 6.185 ( 0.000 -0.000 0.126) 0.126 6.221 ( 0.000 -0.000 3.055) 3.055 6.221 ( 0.000 -0.000 3.055) 3.055 6.369 ( 0.000 -0.000 1.059) 1.059 6.376 ( 0.000 -0.000 1.572) 1.572 6.952 ( -0.000 0.000 -2.890) 2.890 6.969 ( -0.000 0.000 -1.603) 1.603 7.023 ( 0.000 -0.000 5.978) 5.978 7.492 ( 0.000 -0.000 2.821) 2.821 7.492 ( 0.000 -0.000 2.821) 2.821 7.501 ( 0.000 -0.000 3.321) 3.321 8.336 ( 0.000 -0.000 2.273) 2.273 8.336 ( 0.000 -0.000 2.273) 2.273 8.830 ( -0.000 0.000 -3.146) 3.146 8.830 ( -0.000 0.000 -3.146) 3.146 8.935 ( 0.000 -0.000 6.025) 6.025 9.644 ( -0.000 0.000 -1.432) 1.432 9.686 ( -0.000 0.000 -1.269) 1.269 10.185 ( -0.000 0.000 -1.792) 1.792 ======================= Grid point 11 (7/29) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.718 ( -3.065 3.065 15.498) 16.092 0.720 ( -2.726 2.726 18.131) 18.536 1.328 ( 1.368 -1.368 4.108) 4.541 1.344 ( -2.362 2.362 4.474) 5.584 1.459 ( -1.074 1.074 7.520) 7.672 1.583 ( -13.075 13.075 31.040) 36.130 2.131 ( -0.048 0.048 -8.281) 8.282 2.167 ( -0.728 0.728 1.923) 2.181 2.172 ( -1.086 1.086 2.211) 2.692 2.197 ( 0.598 -0.598 2.853) 2.976 2.315 ( 4.887 -4.887 -2.458) 7.335 2.807 ( 3.972 -3.972 2.188) 6.029 2.965 ( -7.438 7.438 2.348) 10.778 3.165 ( -4.372 4.372 8.239) 10.301 4.307 ( 5.284 -5.284 -10.801) 13.134 4.343 ( 1.898 -1.898 -8.531) 8.943 4.363 ( 2.869 -2.869 -8.466) 9.388 4.772 ( 0.361 -0.361 -8.373) 8.389 5.639 ( 0.422 -0.422 5.307) 5.340 5.659 ( -0.729 0.729 4.820) 4.929 6.069 ( 0.545 -0.545 2.702) 2.810 6.089 ( -0.671 0.671 2.724) 2.885 6.113 ( -0.714 0.714 3.300) 3.451 6.194 ( -0.468 0.468 -0.186) 0.687 6.246 ( 1.041 -1.041 2.757) 3.125 6.263 ( -0.397 0.397 3.436) 3.482 6.405 ( -1.698 1.698 2.109) 3.196 6.423 ( -1.909 1.909 2.538) 3.705 6.905 ( 0.706 -0.706 -3.759) 3.890 6.932 ( 1.189 -1.189 -2.403) 2.933 7.126 ( -1.850 1.850 7.652) 8.087 7.545 ( -1.099 1.099 3.784) 4.091 7.550 ( -1.552 1.552 4.013) 4.574 7.555 ( -1.129 1.129 3.803) 4.124 8.375 ( -0.819 0.819 2.828) 3.056 8.378 ( -0.970 0.970 2.950) 3.253 8.776 ( 0.889 -0.889 -4.515) 4.687 8.784 ( 0.371 -0.371 -4.457) 4.487 9.026 ( -0.872 0.872 8.225) 8.317 9.615 ( 2.175 -2.175 -1.795) 3.561 9.690 ( -2.781 2.781 -1.467) 4.198 10.148 ( 0.851 -0.851 -3.221) 3.438 ======================= Grid point 12 (8/29) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.933 ( -2.469 2.469 10.708) 11.263 0.972 ( -1.422 1.422 16.870) 16.990 1.340 ( 1.582 -1.582 3.944) 4.535 1.419 ( -1.624 1.624 1.174) 2.579 1.523 ( 2.089 -2.089 4.764) 5.605 2.066 ( -1.886 1.886 -2.490) 3.649 2.092 ( -3.094 3.094 3.919) 5.874 2.163 ( 2.261 -2.261 -1.497) 3.530 2.225 ( -0.479 0.479 2.027) 2.138 2.242 ( -0.312 0.312 1.416) 1.483 2.370 ( -12.553 12.553 20.482) 27.105 2.739 ( 3.943 -3.943 2.838) 6.257 3.185 ( -8.318 8.318 3.942) 12.406 3.340 ( -3.503 3.503 5.521) 7.418 3.958 ( 12.217 -12.217 -14.421) 22.505 4.185 ( 2.586 -2.586 -9.443) 10.127 4.195 ( 3.163 -3.163 -8.104) 9.257 4.690 ( -1.194 1.194 -7.716) 7.899 5.726 ( -2.075 2.075 6.778) 7.386 5.752 ( -2.394 2.394 5.412) 6.384 6.067 ( 2.010 -2.010 -0.488) 2.884 6.110 ( 2.085 -2.085 1.714) 3.410 6.130 ( 1.798 -1.798 2.957) 3.900 6.216 ( -1.443 1.443 0.627) 2.135 6.247 ( 0.410 -0.410 1.682) 1.779 6.316 ( -0.615 0.615 3.326) 3.438 6.487 ( -2.792 2.792 2.693) 4.779 6.504 ( -2.376 2.376 2.358) 4.105 6.840 ( 0.983 -0.983 -4.056) 4.288 6.866 ( 1.750 -1.750 -2.956) 3.855 7.253 ( -1.482 1.482 6.866) 7.179 7.604 ( -0.925 0.925 2.293) 2.640 7.639 ( -1.829 1.829 4.004) 4.767 7.641 ( -1.848 1.848 4.644) 5.329 8.431 ( -1.317 1.317 2.511) 3.126 8.440 ( -1.427 1.427 2.928) 3.557 8.695 ( 1.265 -1.265 -4.907) 5.223 8.712 ( 1.125 -1.125 -4.890) 5.143 9.155 ( -1.743 1.743 8.959) 9.292 9.517 ( 4.210 -4.210 -2.126) 6.322 9.766 ( -4.622 4.622 -0.496) 6.555 10.072 ( 1.676 -1.676 -4.984) 5.519 ======================= Grid point 13 (9/29) ======================= q-point: ( 0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.052 ( 0.606 -0.606 5.317) 5.385 1.135 ( 3.109 -3.109 13.704) 14.392 1.344 ( 1.634 -1.634 3.226) 3.968 1.454 ( -0.144 0.144 2.968) 2.975 1.484 ( 3.752 -3.752 2.047) 5.687 2.067 ( -2.120 2.120 -4.019) 5.014 2.112 ( 0.420 -0.420 -1.676) 1.778 2.127 ( -0.514 0.514 -0.257) 0.771 2.248 ( -0.575 0.575 -0.279) 0.859 2.266 ( -0.148 0.148 0.317) 0.380 2.684 ( 2.936 -2.936 5.655) 7.015 2.963 ( -13.429 13.429 15.618) 24.588 3.398 ( -4.688 4.688 5.317) 8.499 3.412 ( 0.603 -0.603 -1.036) 1.342 3.479 ( 13.212 -13.212 -12.128) 22.276 4.046 ( -0.030 0.030 -7.700) 7.700 4.078 ( 0.476 -0.476 -3.256) 3.324 4.653 ( -2.723 2.723 -6.563) 7.610 5.874 ( -3.470 3.470 7.338) 8.828 5.881 ( -3.587 3.587 4.565) 6.824 5.954 ( 4.705 -4.705 -4.115) 7.824 6.028 ( 5.724 -5.724 0.906) 8.145 6.135 ( 1.800 -1.800 4.335) 5.028 6.249 ( -0.901 0.901 -0.097) 1.278 6.264 ( -0.168 0.168 0.424) 0.487 6.352 ( 0.482 -0.482 2.248) 2.349 6.561 ( -1.059 1.059 -0.586) 1.608 6.570 ( -1.649 1.649 1.689) 2.879 6.787 ( -0.276 0.276 -2.424) 2.456 6.800 ( 0.774 -0.774 -2.437) 2.672 7.327 ( 0.726 -0.726 4.175) 4.299 7.634 ( -0.401 0.401 0.257) 0.622 7.699 ( -0.125 0.125 1.853) 1.861 7.716 ( 0.048 -0.048 3.732) 3.733 8.484 ( -1.039 1.039 1.357) 2.000 8.492 ( -0.384 0.384 1.002) 1.140 8.633 ( -0.315 0.315 -2.173) 2.219 8.637 ( 0.603 -0.603 -3.836) 3.930 9.301 ( -2.235 2.235 8.594) 9.157 9.384 ( 5.253 -5.253 -2.118) 7.725 9.877 ( -4.617 4.617 0.508) 6.550 9.966 ( 1.616 -1.616 -6.394) 6.790 ======================= Grid point 14 (10/29) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.001 ( 5.983 -5.983 -0.628) 8.484 1.120 ( 8.870 -8.870 8.392) 15.092 1.341 ( 1.688 -1.688 2.809) 3.686 1.441 ( 1.436 -1.436 0.571) 2.110 1.506 ( 0.565 -0.565 5.131) 5.193 2.068 ( -2.956 2.956 -4.764) 6.338 2.098 ( -0.751 0.751 -1.485) 1.825 2.129 ( 0.219 -0.219 -0.541) 0.623 2.246 ( 0.155 -0.155 -1.136) 1.157 2.250 ( 1.037 -1.037 -1.060) 1.809 2.687 ( 5.063 -5.063 4.653) 8.539 2.800 ( 16.315 -16.315 -10.532) 25.364 3.288 ( 2.282 -2.282 -9.610) 10.137 3.454 ( 3.814 -3.814 2.317) 5.871 3.646 ( -13.758 13.758 15.015) 24.577 4.068 ( -6.639 6.639 -1.709) 9.543 4.111 ( -4.192 4.192 0.528) 5.951 4.666 ( -3.807 3.807 -4.192) 6.824 5.787 ( 5.130 -5.130 -4.254) 8.410 5.884 ( 6.613 -6.613 1.193) 9.428 6.001 ( -3.238 3.238 1.678) 4.877 6.041 ( -2.717 2.717 6.813) 7.822 6.138 ( 2.157 -2.157 4.018) 5.045 6.249 ( 0.994 -0.994 -1.367) 1.961 6.252 ( 0.339 -0.339 -0.238) 0.535 6.339 ( 1.760 -1.760 0.120) 2.491 6.523 ( 1.363 -1.363 -4.401) 4.805 6.570 ( 1.972 -1.972 -0.758) 2.890 6.805 ( -2.221 2.221 -0.012) 3.141 6.814 ( -2.515 2.515 0.541) 3.597 7.310 ( 3.438 -3.438 1.197) 5.007 7.627 ( 0.792 -0.792 -0.805) 1.379 7.680 ( 2.162 -2.162 -0.703) 3.138 7.706 ( 3.157 -3.157 0.966) 4.568 8.466 ( 1.610 -1.610 -1.449) 2.699 8.480 ( 1.730 -1.730 -0.740) 2.557 8.637 ( -3.039 3.039 -0.876) 4.386 8.675 ( -2.751 2.751 1.588) 4.202 9.237 ( 5.722 -5.722 -1.729) 8.275 9.445 ( -2.245 2.245 7.720) 8.347 9.836 ( 1.699 -1.699 -6.876) 7.284 10.005 ( -4.558 4.558 0.757) 6.490 ======================= Grid point 15 (11/29) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.802 ( 9.153 -9.153 -2.921) 13.270 0.950 ( 12.397 -12.397 4.651) 18.139 1.332 ( 1.884 -1.884 2.807) 3.870 1.401 ( 1.452 -1.452 -2.697) 3.390 1.492 ( 3.668 -3.668 -0.160) 5.190 1.996 ( 14.937 -14.937 -5.131) 21.739 2.123 ( -2.708 2.708 -0.465) 3.858 2.143 ( -4.927 4.927 -1.001) 7.040 2.207 ( 1.573 -1.573 -0.860) 2.385 2.211 ( 1.630 -1.630 -0.910) 2.478 2.244 ( 9.744 -9.744 -4.109) 14.380 2.772 ( 0.249 -0.249 7.313) 7.321 3.093 ( 4.225 -4.225 -10.239) 11.855 3.326 ( 7.758 -7.758 0.249) 10.974 4.090 ( -12.547 12.547 7.951) 19.445 4.242 ( -7.587 7.587 1.206) 10.797 4.248 ( -6.716 6.716 0.760) 9.528 4.727 ( -4.296 4.296 -1.408) 6.236 5.646 ( 3.593 -3.593 -2.599) 5.707 5.757 ( 5.932 -5.932 1.848) 8.590 6.053 ( -0.771 0.771 -0.222) 1.112 6.120 ( 2.186 -2.186 1.029) 3.259 6.134 ( 0.712 -0.712 3.340) 3.489 6.207 ( 0.370 -0.370 -1.121) 1.238 6.240 ( 0.973 -0.973 1.203) 1.827 6.287 ( 1.981 -1.981 -1.176) 3.038 6.435 ( 1.634 -1.634 -3.900) 4.534 6.496 ( 3.237 -3.237 -0.833) 4.652 6.869 ( -2.752 2.752 0.484) 3.922 6.884 ( -2.631 2.631 0.877) 3.823 7.210 ( 5.327 -5.327 -0.501) 7.551 7.584 ( 2.100 -2.100 -0.684) 3.048 7.605 ( 3.099 -3.099 -1.143) 4.530 7.617 ( 4.154 -4.154 -0.748) 5.923 8.409 ( 2.061 -2.061 -0.961) 3.069 8.419 ( 2.478 -2.478 -0.766) 3.587 8.717 ( -3.876 3.876 -0.039) 5.482 8.759 ( -2.769 2.769 1.361) 4.146 9.092 ( 5.528 -5.528 -1.009) 7.882 9.572 ( -1.697 1.697 6.551) 6.976 9.731 ( 0.593 -0.593 -6.653) 6.706 10.104 ( -3.286 3.286 0.664) 4.695 ======================= Grid point 16 (12/29) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.548 ( 11.063 -11.063 0.000) 15.646 0.672 ( 14.197 -14.197 0.000) 20.078 1.302 ( 17.850 -17.850 0.000) 25.244 1.319 ( 2.074 -2.074 0.000) 2.933 1.325 ( 1.781 -1.781 0.000) 2.519 1.476 ( 15.273 -15.273 0.000) 21.600 2.159 ( 1.720 -1.720 0.000) 2.432 2.165 ( 1.547 -1.547 0.000) 2.188 2.168 ( 0.715 -0.715 0.000) 1.012 2.214 ( -5.367 5.367 0.000) 7.590 2.283 ( -6.031 6.031 0.000) 8.528 2.839 ( -0.163 0.163 0.000) 0.230 2.908 ( 4.184 -4.184 0.000) 5.916 3.134 ( 8.976 -8.976 0.000) 12.694 4.359 ( -7.687 7.687 0.000) 10.871 4.400 ( -5.305 5.305 0.000) 7.503 4.413 ( -6.457 6.457 0.000) 9.132 4.823 ( -4.571 4.571 0.000) 6.465 5.574 ( 1.448 -1.448 0.000) 2.048 5.655 ( 4.197 -4.197 0.000) 5.936 6.050 ( 0.615 -0.615 0.000) 0.870 6.072 ( 1.989 -1.989 0.000) 2.813 6.096 ( 2.548 -2.548 0.000) 3.604 6.204 ( 0.384 -0.384 0.000) 0.544 6.223 ( 1.359 -1.359 0.000) 1.922 6.238 ( 1.633 -1.633 0.000) 2.309 6.381 ( 1.013 -1.013 0.000) 1.432 6.420 ( 2.774 -2.774 0.000) 3.924 6.930 ( -2.254 2.254 0.000) 3.187 6.942 ( -1.913 1.913 0.000) 2.706 7.082 ( 5.137 -5.137 0.000) 7.265 7.526 ( 2.451 -2.451 0.000) 3.466 7.527 ( 3.030 -3.030 0.000) 4.285 7.530 ( 2.740 -2.740 0.000) 3.874 8.358 ( 1.896 -1.896 0.000) 2.682 8.361 ( 2.105 -2.105 0.000) 2.977 8.796 ( -2.971 2.971 0.000) 4.202 8.821 ( -1.964 1.964 0.000) 2.778 8.972 ( 4.396 -4.396 0.000) 6.217 9.655 ( -0.211 0.211 0.000) 0.299 9.674 ( -1.046 1.046 0.000) 1.479 10.166 ( -1.873 1.873 0.000) 2.649 ======================= Grid point 19 (13/29) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.862 ( 0.000 -0.000 14.725) 14.725 0.862 ( 0.000 -0.000 14.725) 14.725 1.397 ( 0.000 -0.000 4.152) 4.152 1.397 ( 0.000 -0.000 4.152) 4.152 1.550 ( 0.000 -0.000 10.262) 10.262 1.813 ( 0.000 -0.000 35.289) 35.289 2.062 ( -0.000 0.000 -3.912) 3.912 2.186 ( 0.000 -0.000 2.920) 2.920 2.186 ( 0.000 -0.000 2.920) 2.920 2.248 ( 0.000 -0.000 3.749) 3.749 2.338 ( -0.000 0.000 -4.817) 4.817 2.909 ( 0.000 -0.000 4.833) 4.833 2.909 ( 0.000 -0.000 4.833) 4.833 3.167 ( 0.000 -0.000 4.313) 4.313 4.248 ( -0.000 0.000 -11.412) 11.412 4.248 ( -0.000 0.000 -11.412) 11.412 4.283 ( -0.000 0.000 -10.498) 10.498 4.651 ( -0.000 0.000 -12.303) 12.303 5.700 ( 0.000 -0.000 4.101) 4.101 5.700 ( 0.000 -0.000 4.101) 4.101 6.129 ( 0.000 -0.000 4.764) 4.764 6.129 ( 0.000 -0.000 4.764) 4.764 6.137 ( 0.000 -0.000 3.338) 3.338 6.190 ( 0.000 -0.000 0.314) 0.314 6.304 ( 0.000 -0.000 3.749) 3.749 6.304 ( 0.000 -0.000 3.749) 3.749 6.415 ( 0.000 -0.000 3.268) 3.268 6.429 ( 0.000 -0.000 3.092) 3.092 6.865 ( -0.000 0.000 -4.606) 4.606 6.912 ( -0.000 0.000 -3.463) 3.463 7.205 ( 0.000 -0.000 9.495) 9.495 7.584 ( 0.000 -0.000 5.185) 5.185 7.584 ( 0.000 -0.000 5.185) 5.185 7.586 ( 0.000 -0.000 3.566) 3.566 8.404 ( 0.000 -0.000 3.427) 3.427 8.404 ( 0.000 -0.000 3.427) 3.427 8.727 ( -0.000 0.000 -5.807) 5.807 8.727 ( -0.000 0.000 -5.807) 5.807 9.128 ( 0.000 -0.000 10.736) 10.736 9.605 ( -0.000 0.000 -1.868) 1.868 9.647 ( -0.000 0.000 -2.100) 2.100 10.112 ( -0.000 0.000 -4.943) 4.943 ======================= Grid point 20 (14/29) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.024 ( -0.854 0.854 11.221) 11.286 1.085 ( -5.106 5.106 13.321) 15.152 1.422 ( 1.334 -1.334 3.268) 3.773 1.435 ( 0.235 -0.235 3.991) 4.005 1.650 ( 1.871 -1.871 9.255) 9.626 2.028 ( 1.139 -1.139 -0.344) 1.647 2.137 ( 1.072 -1.072 8.466) 8.601 2.200 ( 2.515 -2.515 -1.654) 3.923 2.253 ( 0.544 -0.544 -0.802) 1.111 2.259 ( 0.526 -0.526 2.656) 2.759 2.378 ( -8.249 8.249 22.224) 25.100 2.892 ( 5.305 -5.305 5.558) 9.337 3.065 ( -6.887 6.887 6.987) 11.987 3.283 ( -5.312 5.312 1.990) 7.771 4.023 ( 7.246 -7.246 -13.630) 17.052 4.097 ( 1.018 -1.018 -12.766) 12.847 4.149 ( 1.528 -1.528 -8.954) 9.211 4.530 ( -2.169 2.169 -12.761) 13.124 5.758 ( -1.459 1.459 3.444) 4.015 5.759 ( -1.504 1.504 4.533) 5.007 6.132 ( 2.722 -2.722 1.726) 4.219 6.177 ( 0.883 -0.883 4.880) 5.037 6.197 ( -0.919 0.919 1.394) 1.906 6.199 ( 0.347 -0.347 3.993) 4.023 6.309 ( 2.385 -2.385 2.514) 4.206 6.346 ( -0.313 0.313 3.296) 3.326 6.476 ( -1.375 1.375 4.269) 4.691 6.489 ( -1.546 1.546 3.232) 3.902 6.804 ( 0.482 -0.482 -5.046) 5.092 6.856 ( 0.943 -0.943 -4.305) 4.506 7.323 ( -0.557 0.557 9.055) 9.089 7.619 ( -0.029 0.029 1.996) 1.997 7.659 ( -0.988 0.988 5.277) 5.458 7.664 ( -1.375 1.375 5.753) 6.073 8.446 ( -0.341 0.341 3.060) 3.097 8.450 ( -0.720 0.720 3.141) 3.302 8.651 ( 0.463 -0.463 -6.076) 6.111 8.657 ( 0.035 -0.035 -6.341) 6.341 9.259 ( -0.052 0.052 11.914) 11.915 9.573 ( 2.225 -2.225 -1.756) 3.603 9.651 ( -3.513 3.513 -1.720) 5.257 10.034 ( 0.915 -0.915 -7.020) 7.138 ======================= Grid point 21 (15/29) ======================= q-point: ( 0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.136 ( 0.402 -0.402 6.808) 6.831 1.350 ( -3.187 3.187 14.585) 15.265 1.416 ( 1.687 -1.687 1.935) 3.072 1.475 ( 0.272 -0.272 3.720) 3.740 1.648 ( 6.074 -6.074 6.270) 10.635 1.989 ( 0.930 -0.930 -3.190) 3.451 2.101 ( 1.270 -1.270 -3.768) 4.175 2.136 ( 1.313 -1.313 1.280) 2.255 2.250 ( 0.985 -0.985 -0.424) 1.456 2.269 ( -0.131 0.131 0.682) 0.707 2.842 ( 1.291 -1.291 10.787) 10.940 2.872 ( -7.838 7.838 14.364) 18.143 3.336 ( -7.915 7.915 9.412) 14.625 3.380 ( -2.621 2.621 -1.001) 3.839 3.642 ( 12.585 -12.585 -12.594) 21.803 3.931 ( 0.463 -0.463 -12.578) 12.595 4.048 ( 0.595 -0.595 -3.569) 3.667 4.466 ( -4.453 4.453 -11.241) 12.885 5.844 ( -3.036 3.036 2.544) 4.990 5.877 ( -3.679 3.679 5.526) 7.590 6.039 ( 5.277 -5.277 -1.257) 7.568 6.170 ( 4.387 -4.387 3.170) 6.967 6.220 ( -0.077 0.077 1.397) 1.401 6.245 ( 0.637 -0.637 4.542) 4.630 6.282 ( 1.377 -1.377 1.263) 2.320 6.383 ( -0.017 0.017 1.841) 1.841 6.544 ( -0.428 0.428 1.248) 1.387 6.560 ( -1.591 1.591 3.844) 4.454 6.742 ( -0.276 0.276 -4.157) 4.175 6.781 ( 0.915 -0.915 -4.456) 4.640 7.410 ( 0.998 -0.998 6.494) 6.645 7.629 ( -0.101 0.101 -0.285) 0.319 7.726 ( -0.126 0.126 3.271) 3.276 7.759 ( -0.938 0.938 5.107) 5.276 8.484 ( -0.506 0.506 1.851) 1.985 8.496 ( -0.449 0.449 1.365) 1.505 8.588 ( -0.058 0.058 -5.336) 5.337 8.589 ( -0.590 0.590 -3.528) 3.625 9.394 ( 0.006 -0.006 11.481) 11.481 9.478 ( 4.310 -4.310 -0.942) 6.168 9.749 ( -5.907 5.907 -0.750) 8.388 9.914 ( 1.514 -1.514 -8.977) 9.229 ======================= Grid point 22 (16/29) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.135 ( 4.423 -4.423 1.857) 6.525 1.398 ( 1.276 -1.276 1.138) 2.133 1.431 ( 7.862 -7.862 8.999) 14.304 1.550 ( 6.201 -6.201 2.738) 9.187 1.566 ( -1.526 1.526 6.404) 6.758 1.926 ( -2.235 2.235 -7.632) 8.260 2.065 ( -0.516 0.516 -1.827) 1.968 2.136 ( 0.552 -0.552 1.094) 1.344 2.224 ( -0.446 0.446 -1.577) 1.699 2.262 ( 0.738 -0.738 -0.313) 1.090 2.853 ( 3.669 -3.669 8.108) 9.626 3.049 ( 7.971 -7.971 -4.096) 11.994 3.245 ( 7.112 -7.112 -8.431) 13.124 3.531 ( -9.591 9.591 8.935) 16.242 3.556 ( 0.332 -0.332 7.427) 7.442 3.854 ( -6.977 6.977 -8.106) 12.770 4.033 ( -1.448 1.448 -1.426) 2.495 4.491 ( -6.260 6.260 -5.657) 10.506 5.885 ( 6.240 -6.240 -1.656) 8.978 5.942 ( -3.330 3.330 1.154) 4.849 6.018 ( -0.919 0.919 3.724) 3.944 6.079 ( 3.407 -3.407 2.890) 5.618 6.223 ( 1.176 -1.176 1.075) 1.980 6.260 ( 1.342 -1.342 -0.551) 1.977 6.272 ( 0.950 -0.950 3.407) 3.663 6.375 ( 1.425 -1.425 -0.618) 2.108 6.516 ( 1.939 -1.939 -2.242) 3.542 6.603 ( 0.998 -0.998 1.123) 1.804 6.748 ( -1.875 1.875 -1.708) 3.154 6.751 ( -2.748 2.748 -0.719) 3.952 7.412 ( 3.387 -3.387 2.616) 5.458 7.626 ( -0.154 0.154 -0.680) 0.714 7.727 ( 1.876 -1.876 0.582) 2.716 7.791 ( 2.183 -2.183 2.162) 3.769 8.484 ( 1.041 -1.041 -0.844) 1.696 8.504 ( 0.519 -0.519 0.405) 0.839 8.558 ( -2.012 2.012 -2.273) 3.642 8.620 ( -2.904 2.904 0.313) 4.118 9.352 ( 5.406 -5.406 -0.666) 7.674 9.527 ( -0.034 0.034 10.891) 10.891 9.772 ( 1.269 -1.269 -9.968) 10.128 9.885 ( -6.133 6.133 -0.043) 8.674 ======================= Grid point 23 (17/29) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.992 ( 8.264 -8.264 0.000) 11.688 1.261 ( 11.467 -11.467 0.000) 16.217 1.382 ( 0.881 -0.881 0.000) 1.245 1.449 ( 3.988 -3.988 0.000) 5.639 1.574 ( 3.036 -3.036 0.000) 4.293 1.985 ( -6.189 6.189 0.000) 8.752 2.074 ( -1.270 1.270 0.000) 1.797 2.117 ( 1.472 -1.472 0.000) 2.081 2.232 ( -0.047 0.047 0.000) 0.067 2.236 ( 1.306 -1.306 0.000) 1.847 2.622 ( 21.123 -21.123 0.000) 29.873 2.841 ( 1.855 -1.855 0.000) 2.623 3.119 ( 3.064 -3.064 0.000) 4.333 3.489 ( 6.259 -6.259 0.000) 8.852 3.859 ( -12.610 12.610 0.000) 17.834 4.042 ( -10.181 10.181 0.000) 14.399 4.097 ( -5.434 5.434 0.000) 7.685 4.601 ( -5.695 5.695 0.000) 8.054 5.736 ( 5.609 -5.609 0.000) 7.932 5.911 ( 6.603 -6.603 0.000) 9.338 6.016 ( -2.423 2.423 0.000) 3.426 6.160 ( -2.755 2.755 0.000) 3.896 6.187 ( 2.559 -2.559 0.000) 3.618 6.210 ( 2.227 -2.227 0.000) 3.149 6.273 ( 0.841 -0.841 0.000) 1.190 6.323 ( 2.156 -2.156 0.000) 3.049 6.449 ( 2.050 -2.050 0.000) 2.899 6.560 ( 2.685 -2.685 0.000) 3.797 6.804 ( -3.070 3.070 0.000) 4.342 6.821 ( -3.254 3.254 0.000) 4.602 7.329 ( 4.912 -4.912 0.000) 6.947 7.615 ( 0.903 -0.903 0.000) 1.276 7.670 ( 3.020 -3.020 0.000) 4.271 7.719 ( 4.608 -4.608 0.000) 6.517 8.448 ( 1.714 -1.714 0.000) 2.424 8.469 ( 2.168 -2.168 0.000) 3.066 8.624 ( -4.029 4.029 0.000) 5.697 8.696 ( -3.310 3.310 0.000) 4.681 9.219 ( 5.921 -5.921 0.000) 8.374 9.635 ( -0.266 0.266 0.000) 0.376 9.654 ( 0.279 -0.279 0.000) 0.394 10.013 ( -4.989 4.989 0.000) 7.056 ======================= Grid point 28 (18/29) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.131 ( 0.000 -0.000 8.861) 8.861 1.131 ( 0.000 -0.000 8.861) 8.861 1.463 ( 0.000 -0.000 1.324) 1.324 1.463 ( 0.000 -0.000 1.324) 1.324 1.791 ( 0.000 -0.000 10.591) 10.591 2.086 ( 0.000 -0.000 5.263) 5.263 2.203 ( -0.000 0.000 -7.133) 7.133 2.251 ( 0.000 -0.000 2.204) 2.204 2.251 ( 0.000 -0.000 2.204) 2.204 2.285 ( 0.000 -0.000 1.500) 1.500 2.543 ( 0.000 -0.000 25.706) 25.706 3.073 ( 0.000 -0.000 9.399) 9.399 3.073 ( 0.000 -0.000 9.399) 9.399 3.179 ( -0.000 0.000 -3.366) 3.366 3.957 ( -0.000 0.000 -13.410) 13.410 3.957 ( -0.000 0.000 -13.410) 13.410 4.075 ( -0.000 0.000 -6.124) 6.124 4.343 ( -0.000 0.000 -14.044) 14.044 5.770 ( 0.000 -0.000 1.969) 1.969 5.770 ( 0.000 -0.000 1.969) 1.969 6.191 ( 0.000 -0.000 1.359) 1.359 6.199 ( 0.000 -0.000 0.388) 0.388 6.252 ( 0.000 -0.000 5.530) 5.530 6.252 ( 0.000 -0.000 5.530) 5.530 6.367 ( 0.000 -0.000 1.366) 1.366 6.367 ( 0.000 -0.000 1.366) 1.366 6.514 ( 0.000 -0.000 4.427) 4.427 6.523 ( 0.000 -0.000 6.103) 6.103 6.750 ( -0.000 0.000 -5.444) 5.444 6.811 ( -0.000 0.000 -5.402) 5.402 7.422 ( 0.000 -0.000 9.028) 9.028 7.636 ( 0.000 -0.000 0.319) 0.319 7.710 ( 0.000 -0.000 5.296) 5.296 7.710 ( 0.000 -0.000 5.296) 5.296 8.476 ( 0.000 -0.000 2.567) 2.567 8.476 ( 0.000 -0.000 2.567) 2.567 8.586 ( -0.000 0.000 -5.892) 5.892 8.586 ( -0.000 0.000 -5.892) 5.892 9.402 ( 0.000 -0.000 12.934) 12.934 9.569 ( -0.000 0.000 -1.071) 1.071 9.600 ( -0.000 0.000 -1.697) 1.697 9.953 ( -0.000 0.000 -9.098) 9.098 ======================= Grid point 29 (19/29) ======================= q-point: ( 0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.210 ( 0.135 -0.135 4.723) 4.727 1.296 ( -6.834 6.834 4.932) 10.850 1.458 ( 0.985 -0.985 0.264) 1.418 1.505 ( -2.527 2.527 1.729) 3.969 1.862 ( 4.446 -4.446 8.708) 10.741 2.080 ( 1.943 -1.943 -6.788) 7.322 2.092 ( 5.891 -5.891 4.305) 9.378 2.207 ( 2.918 -2.918 1.141) 4.282 2.271 ( 1.443 -1.443 -1.626) 2.609 2.274 ( -0.201 0.201 0.740) 0.793 2.875 ( -5.331 5.331 16.644) 18.272 3.028 ( 4.388 -4.388 3.544) 7.146 3.266 ( -7.032 7.032 8.744) 13.242 3.270 ( -4.587 4.587 -1.885) 6.755 3.740 ( 6.761 -6.761 -9.259) 13.309 3.807 ( 0.874 -0.874 -10.675) 10.747 4.039 ( 0.249 -0.249 0.734) 0.813 4.231 ( -3.579 3.579 -11.930) 12.959 5.807 ( -1.829 1.829 1.023) 2.782 5.827 ( -3.444 3.444 1.466) 5.087 6.147 ( 4.270 -4.270 0.116) 6.039 6.210 ( -0.640 0.640 0.317) 0.959 6.287 ( 2.123 -2.123 4.089) 5.072 6.313 ( -0.001 0.001 4.255) 4.255 6.340 ( 2.332 -2.332 -0.238) 3.307 6.384 ( -0.769 0.769 -0.221) 1.110 6.570 ( -0.007 0.007 4.015) 4.015 6.597 ( -0.201 0.201 6.186) 6.192 6.686 ( -0.036 0.036 -5.098) 5.098 6.739 ( 0.522 -0.522 -5.926) 5.971 7.508 ( 0.777 -0.777 6.724) 6.813 7.619 ( 0.322 -0.322 -2.190) 2.237 7.762 ( -0.011 0.011 2.979) 2.979 7.781 ( -1.471 1.471 3.488) 4.061 8.499 ( -0.011 0.011 1.327) 1.327 8.501 ( -0.172 0.172 0.581) 0.630 8.530 ( -0.104 0.104 -3.734) 3.737 8.537 ( -0.630 0.630 -2.646) 2.792 9.526 ( 1.531 -1.531 5.071) 5.514 9.559 ( 0.953 -0.953 6.221) 6.365 9.625 ( -3.648 3.648 0.097) 5.160 9.829 ( 0.863 -0.863 -10.876) 10.945 ======================= Grid point 30 (20/29) ======================= q-point: (-0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.218 ( 1.720 -1.720 0.000) 2.432 1.433 ( 1.311 -1.311 0.000) 1.855 1.489 ( -5.891 5.891 0.000) 8.332 1.593 ( -2.664 2.664 0.000) 3.767 1.745 ( 8.658 -8.658 0.000) 12.244 1.925 ( 7.675 -7.675 0.000) 10.854 2.037 ( -0.705 0.705 0.000) 0.996 2.179 ( 1.674 -1.674 0.000) 2.367 2.214 ( 1.272 -1.272 0.000) 1.799 2.275 ( 0.397 -0.397 0.000) 0.562 2.999 ( 2.876 -2.876 0.000) 4.067 3.036 ( -1.818 1.818 0.000) 2.571 3.375 ( -7.573 7.573 0.000) 10.710 3.470 ( 12.285 -12.285 0.000) 17.374 3.540 ( -10.911 10.911 0.000) 15.430 3.691 ( 2.801 -2.801 0.000) 3.962 4.031 ( 1.291 -1.291 0.000) 1.826 4.290 ( -7.416 7.416 0.000) 10.488 5.871 ( -3.118 3.118 0.000) 4.409 5.944 ( -5.363 5.363 0.000) 7.584 6.024 ( 6.174 -6.174 0.000) 8.732 6.216 ( 5.546 -5.546 0.000) 7.843 6.226 ( -0.525 0.525 0.000) 0.742 6.297 ( 1.686 -1.686 0.000) 2.385 6.331 ( 1.063 -1.063 0.000) 1.504 6.388 ( 0.214 -0.214 0.000) 0.302 6.561 ( 2.488 -2.488 0.000) 3.518 6.644 ( 1.188 -1.188 0.000) 1.680 6.684 ( -2.369 2.369 0.000) 3.350 6.690 ( -1.412 1.412 0.000) 1.997 7.505 ( 2.968 -2.968 0.000) 4.198 7.608 ( -0.772 0.772 0.000) 1.092 7.767 ( 1.039 -1.039 0.000) 1.470 7.828 ( -0.356 0.356 0.000) 0.503 8.494 ( 0.387 -0.387 0.000) 0.547 8.508 ( -0.611 0.611 0.000) 0.864 8.515 ( -0.161 0.161 0.000) 0.227 8.562 ( -2.162 2.162 0.000) 3.058 9.459 ( 4.206 -4.206 0.000) 5.949 9.667 ( 1.382 -1.382 0.000) 1.954 9.675 ( -0.073 0.073 0.000) 0.103 9.745 ( -5.454 5.454 0.000) 7.714 ======================= Grid point 40 (21/29) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.240 ( 0.000 -0.000 0.000) 0.000 1.240 ( 0.000 -0.000 0.000) 0.000 1.470 ( 0.000 -0.000 0.000) 0.000 1.470 ( 0.000 -0.000 0.000) 0.000 2.017 ( -0.000 0.000 -9.216) 9.216 2.017 ( 0.000 -0.000 9.216) 9.216 2.231 ( -0.000 0.000 -5.712) 5.712 2.231 ( 0.000 -0.000 5.712) 5.712 2.275 ( 0.000 -0.000 0.000) 0.000 2.275 ( 0.000 -0.000 0.000) 0.000 2.997 ( -0.000 0.000 -13.575) 13.575 2.997 ( 0.000 -0.000 13.575) 13.575 3.233 ( 0.000 -0.000 0.000) 0.000 3.233 ( 0.000 -0.000 0.000) 0.000 3.753 ( 0.000 -0.000 0.000) 0.000 3.753 ( 0.000 -0.000 0.000) 0.000 4.081 ( -0.000 0.000 -7.141) 7.141 4.081 ( 0.000 -0.000 7.141) 7.141 5.791 ( 0.000 -0.000 0.000) 0.000 5.791 ( 0.000 -0.000 0.000) 0.000 6.204 ( -0.000 0.000 -0.009) 0.009 6.204 ( 0.000 -0.000 0.009) 0.009 6.344 ( -0.000 0.000 -0.000) 0.000 6.344 ( -0.000 0.000 -0.000) 0.000 6.359 ( 0.000 -0.000 0.000) 0.000 6.359 ( 0.000 -0.000 0.000) 0.000 6.626 ( -0.000 0.000 -5.343) 5.343 6.626 ( 0.000 -0.000 5.343) 5.343 6.672 ( -0.000 0.000 -6.683) 6.683 6.672 ( 0.000 -0.000 6.683) 6.683 7.585 ( -0.000 0.000 -4.915) 4.915 7.585 ( 0.000 -0.000 4.915) 4.915 7.781 ( 0.000 -0.000 0.000) 0.000 7.781 ( 0.000 -0.000 0.000) 0.000 8.499 ( 0.000 -0.000 0.000) 0.000 8.499 ( 0.000 -0.000 0.000) 0.000 8.515 ( -0.000 0.000 -0.000) 0.000 8.515 ( -0.000 0.000 -0.000) 0.000 9.561 ( -0.000 0.000 -0.180) 0.180 9.561 ( 0.000 -0.000 0.180) 0.180 9.708 ( -0.000 0.000 -12.084) 12.084 9.708 ( 0.000 -0.000 12.084) 12.084 ======================= Grid point 90 (22/29) ======================= q-point: ( 0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.889 ( 0.000 1.787 16.309) 16.407 0.992 ( 0.000 10.308 12.566) 16.253 1.380 ( 0.000 1.351 3.326) 3.590 1.393 ( 0.000 -0.525 4.367) 4.398 1.541 ( 0.000 -0.453 8.347) 8.360 2.007 ( 0.000 11.207 18.699) 21.800 2.051 ( -0.000 -0.458 -5.203) 5.223 2.185 ( -0.000 -4.377 -1.623) 4.668 2.225 ( 0.000 0.010 3.002) 3.002 2.237 ( -0.000 -3.280 0.948) 3.414 2.245 ( 0.000 6.949 11.648) 13.563 2.855 ( -0.000 -2.485 2.383) 3.443 3.006 ( 0.000 6.399 4.737) 7.962 3.308 ( 0.000 8.982 5.570) 10.569 4.123 ( -0.000 -9.804 -12.557) 15.931 4.203 ( -0.000 -4.219 -11.206) 11.974 4.229 ( -0.000 -4.845 -9.361) 10.541 4.662 ( -0.000 -0.161 -9.757) 9.758 5.677 ( 0.000 -0.424 6.185) 6.200 5.765 ( 0.000 5.356 4.689) 7.119 6.080 ( -0.000 -2.832 2.074) 3.510 6.142 ( 0.000 1.171 3.921) 4.092 6.162 ( 0.000 1.535 2.956) 3.331 6.194 ( -0.000 0.016 -0.303) 0.303 6.284 ( 0.000 -1.421 2.982) 3.304 6.293 ( 0.000 0.248 3.071) 3.081 6.423 ( 0.000 0.491 2.870) 2.912 6.487 ( 0.000 3.670 3.061) 4.779 6.851 ( -0.000 -1.274 -4.416) 4.596 6.886 ( -0.000 -2.185 -3.249) 3.916 7.239 ( 0.000 2.883 8.169) 8.662 7.592 ( 0.000 0.844 2.867) 2.989 7.612 ( 0.000 1.981 4.438) 4.860 7.624 ( 0.000 3.308 5.300) 6.247 8.415 ( 0.000 1.030 2.961) 3.135 8.423 ( 0.000 1.632 3.132) 3.532 8.699 ( -0.000 -2.382 -5.391) 5.894 8.731 ( -0.000 -0.069 -5.518) 5.518 9.139 ( 0.000 1.423 9.842) 9.945 9.631 ( 0.000 1.630 -1.532) 2.237 9.643 ( -0.000 -0.339 -1.614) 1.649 10.090 ( -0.000 -2.019 -5.031) 5.421 ======================= Grid point 91 (23/29) ======================= q-point: ( 0.50 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.078 ( 1.174 1.780 12.827) 13.003 1.214 ( 2.288 7.542 10.145) 12.847 1.416 ( 3.663 0.696 5.426) 6.583 1.447 ( -0.394 1.853 2.795) 3.377 1.594 ( 3.843 -1.884 5.196) 6.731 2.003 ( -2.905 -1.977 -3.349) 4.854 2.079 ( -0.888 -3.990 -3.246) 5.220 2.129 ( -0.815 -0.191 1.009) 1.311 2.245 ( 0.192 -0.277 1.158) 1.206 2.253 ( -0.605 -0.395 1.122) 1.335 2.688 ( -6.321 17.005 21.900) 28.438 2.825 ( 6.446 -0.277 5.041) 8.187 3.185 ( -9.598 3.043 4.447) 11.006 3.452 ( 1.371 7.635 2.993) 8.315 3.788 ( 10.188 -12.119 -13.265) 20.655 4.019 ( -1.536 -6.000 -11.555) 13.110 4.089 ( -0.456 -3.126 -6.001) 6.782 4.565 ( -3.469 -0.271 -9.930) 10.522 5.779 ( -2.389 2.619 6.810) 7.677 5.883 ( 0.884 7.359 4.522) 8.682 6.041 ( 1.764 -4.799 -0.298) 5.122 6.127 ( 3.655 -3.168 -0.573) 4.871 6.203 ( 2.032 0.639 4.747) 5.203 6.226 ( -1.112 1.571 1.440) 2.404 6.272 ( 2.096 -0.841 1.386) 2.650 6.348 ( -1.354 0.510 2.813) 3.163 6.487 ( -3.221 0.664 3.082) 4.507 6.558 ( -0.171 2.897 2.299) 3.703 6.783 ( -0.102 -1.310 -4.446) 4.636 6.816 ( 0.417 -2.500 -3.632) 4.429 7.350 ( 0.888 1.977 6.655) 6.999 7.622 ( -0.461 0.260 0.830) 0.985 7.688 ( -0.494 1.528 4.098) 4.402 7.724 ( 0.361 3.321 4.881) 5.915 8.461 ( -0.662 0.938 2.252) 2.527 8.478 ( -0.524 1.469 2.380) 2.846 8.614 ( -0.711 -2.380 -4.777) 5.385 8.660 ( 0.730 -0.507 -5.427) 5.499 9.273 ( -0.450 1.694 10.031) 10.183 9.537 ( 8.039 -0.922 -1.299) 8.195 9.727 ( -8.099 2.787 -0.571) 8.584 9.989 ( 0.476 -3.166 -6.954) 7.656 ======================= Grid point 92 (24/29) ======================= q-point: (-0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.159 ( 6.215 0.000 6.215) 8.789 1.307 ( 6.056 -0.000 6.056) 8.564 1.434 ( 6.860 -0.000 6.860) 9.702 1.503 ( 1.267 -0.000 1.267) 1.791 1.548 ( 5.489 0.000 5.489) 7.763 1.998 ( -4.002 0.000 -4.002) 5.659 2.042 ( -3.410 0.000 -3.410) 4.822 2.136 ( 0.226 0.000 0.226) 0.320 2.243 ( -0.144 0.000 -0.144) 0.204 2.262 ( -0.445 -0.000 -0.445) 0.629 2.803 ( 7.162 0.000 7.162) 10.128 3.081 ( 0.890 -0.000 0.890) 1.259 3.345 ( -0.951 0.000 -0.951) 1.345 3.414 ( 0.375 0.000 0.375) 0.530 3.513 ( 4.036 0.000 4.036) 5.708 3.908 ( -7.505 0.000 -7.505) 10.614 4.041 ( -1.536 0.000 -1.536) 2.172 4.524 ( -7.905 0.000 -7.905) 11.180 5.919 ( 0.898 -0.000 0.898) 1.269 5.931 ( 1.848 0.000 1.848) 2.614 5.992 ( 2.354 -0.000 2.354) 3.329 6.037 ( 2.163 0.000 2.163) 3.059 6.224 ( 4.840 0.000 4.840) 6.844 6.253 ( 0.425 -0.000 0.425) 0.601 6.262 ( -0.088 0.000 -0.088) 0.124 6.377 ( 0.837 -0.000 0.837) 1.183 6.541 ( -0.360 -0.000 -0.360) 0.509 6.590 ( 0.670 0.000 0.670) 0.948 6.749 ( -2.309 0.000 -2.309) 3.265 6.764 ( -1.718 0.000 -1.718) 2.430 7.397 ( 3.822 0.000 3.822) 5.405 7.630 ( -0.526 0.000 -0.526) 0.744 7.727 ( 1.664 0.000 1.664) 2.354 7.773 ( 2.577 0.000 2.577) 3.644 8.495 ( 0.145 -0.000 0.145) 0.205 8.498 ( 0.363 0.000 0.363) 0.513 8.581 ( -2.350 0.000 -2.350) 3.323 8.604 ( -1.930 0.000 -1.930) 2.729 9.401 ( 3.765 0.000 3.765) 5.324 9.420 ( 4.664 -0.000 4.664) 6.595 9.852 ( -3.178 -0.000 -3.178) 4.495 9.864 ( -4.714 0.000 -4.714) 6.666 ======================= Grid point 100 (25/29) ======================= q-point: ( 0.50 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.213 ( 0.000 6.554 7.125) 9.681 1.215 ( 0.000 5.154 11.313) 12.432 1.437 ( 0.000 -1.086 1.592) 1.927 1.501 ( 0.000 2.557 3.666) 4.470 1.738 ( 0.000 -3.880 9.024) 9.823 2.022 ( -0.000 -4.453 2.614) 5.164 2.095 ( -0.000 -7.296 -5.633) 9.218 2.156 ( -0.000 -3.602 1.663) 3.968 2.262 ( -0.000 -0.227 0.224) 0.319 2.270 ( -0.000 -1.496 0.437) 1.559 2.728 ( 0.000 13.007 21.516) 25.142 2.968 ( 0.000 -3.110 6.898) 7.567 3.138 ( 0.000 3.777 7.217) 8.145 3.375 ( 0.000 10.211 0.442) 10.220 3.828 ( -0.000 -9.441 -12.299) 15.504 3.916 ( -0.000 -3.514 -13.270) 13.727 4.056 ( -0.000 -1.638 -4.034) 4.354 4.392 ( -0.000 2.568 -13.473) 13.715 5.801 ( 0.000 2.697 4.145) 4.945 5.843 ( 0.000 6.136 2.049) 6.469 6.129 ( -0.000 -5.214 1.635) 5.465 6.164 ( -0.000 -2.608 -0.630) 2.683 6.234 ( 0.000 -0.641 3.675) 3.731 6.271 ( 0.000 0.952 5.240) 5.326 6.333 ( -0.000 -2.432 1.012) 2.634 6.359 ( 0.000 -0.098 2.212) 2.214 6.515 ( 0.000 -0.181 4.979) 4.983 6.558 ( 0.000 2.577 3.484) 4.333 6.739 ( -0.000 -0.906 -5.277) 5.354 6.793 ( -0.000 -1.559 -4.995) 5.233 7.426 ( 0.000 0.469 7.840) 7.854 7.627 ( -0.000 -0.574 -0.233) 0.619 7.724 ( 0.000 0.991 4.951) 5.049 7.746 ( 0.000 2.700 4.769) 5.480 8.478 ( 0.000 0.237 2.298) 2.310 8.488 ( 0.000 0.933 2.243) 2.429 8.572 ( -0.000 -1.168 -5.067) 5.200 8.595 ( -0.000 0.579 -5.848) 5.877 9.396 ( 0.000 -0.403 12.306) 12.313 9.599 ( 0.000 2.216 -1.168) 2.505 9.609 ( -0.000 0.780 -1.086) 1.337 9.931 ( -0.000 -2.010 -9.045) 9.266 ======================= Grid point 101 (26/29) ======================= q-point: ( 0.62 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.277 ( 7.562 4.900 4.393) 10.024 1.421 ( 1.052 -3.094 4.827) 5.829 1.465 ( -6.109 6.285 3.310) 9.369 1.556 ( 1.177 1.250 2.195) 2.787 1.731 ( 7.670 -4.977 6.021) 10.947 1.961 ( 4.909 -3.344 -2.419) 6.414 1.986 ( -4.854 -4.645 -2.145) 7.053 2.139 ( -1.822 -2.021 -0.024) 2.721 2.242 ( 1.063 -0.390 -1.407) 1.806 2.255 ( -0.950 -1.298 -0.191) 1.620 2.981 ( 6.898 -0.320 7.777) 10.400 3.051 ( -1.669 7.698 6.447) 10.179 3.313 ( -8.796 1.584 6.855) 11.263 3.447 ( 1.373 0.152 -5.293) 5.471 3.583 ( 6.540 -0.996 -0.069) 6.616 3.752 ( -2.617 -3.271 -10.937) 11.712 4.035 ( 1.555 -0.154 1.561) 2.209 4.314 ( -7.465 2.382 -10.186) 12.851 5.897 ( -0.527 5.464 2.789) 6.158 5.952 ( -2.343 7.106 1.655) 7.663 6.032 ( 5.578 -5.604 -0.396) 7.917 6.125 ( -1.209 -7.166 0.170) 7.269 6.258 ( 0.700 0.195 1.665) 1.817 6.288 ( 1.385 -2.099 -0.005) 2.515 6.321 ( 2.862 0.346 3.960) 4.898 6.385 ( -0.690 -0.201 0.226) 0.754 6.562 ( 1.269 -0.418 2.544) 2.874 6.612 ( 0.581 0.632 3.153) 3.268 6.687 ( -2.336 0.144 -3.381) 4.112 6.722 ( -0.557 -0.672 -4.273) 4.362 7.489 ( 2.696 -0.575 4.863) 5.590 7.610 ( -1.046 -0.300 -1.762) 2.071 7.770 ( 1.701 0.352 2.432) 2.988 7.812 ( -0.205 0.913 2.329) 2.510 8.498 ( -0.001 0.024 0.546) 0.546 8.507 ( 0.616 0.155 0.169) 0.657 8.535 ( -0.896 0.228 -2.159) 2.349 8.552 ( -1.970 0.499 -2.243) 3.027 9.502 ( 5.470 -0.412 3.325) 6.414 9.539 ( 2.972 -0.655 7.902) 8.468 9.715 ( -8.441 3.785 -0.612) 9.271 9.791 ( 0.310 -2.437 -10.122) 10.416 ======================= Grid point 102 (27/29) ======================= q-point: (-0.25 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.235 ( 11.911 2.231 -0.000) 12.118 1.372 ( 2.544 -5.638 0.000) 6.186 1.517 ( 0.286 -7.233 0.000) 7.238 1.538 ( 6.427 -0.558 -0.000) 6.451 1.670 ( 6.367 1.373 -0.000) 6.513 1.896 ( -0.174 4.934 -0.000) 4.937 2.010 ( -4.825 -0.535 0.000) 4.855 2.135 ( -0.361 -1.231 0.000) 1.283 2.233 ( 0.287 1.912 -0.000) 1.934 2.254 ( -0.426 -0.401 0.000) 0.585 2.952 ( 7.462 -1.102 -0.000) 7.543 3.027 ( 10.553 -9.004 -0.000) 13.872 3.200 ( 7.337 -4.981 -0.000) 8.868 3.549 ( -6.265 0.073 0.000) 6.265 3.617 ( -2.739 3.460 -0.000) 4.413 3.784 ( -11.209 8.647 0.000) 14.157 4.024 ( -0.012 0.629 -0.000) 0.629 4.403 ( -11.361 2.172 0.000) 11.567 5.890 ( 6.755 -5.002 -0.000) 8.405 5.988 ( 0.148 6.302 -0.000) 6.304 6.018 ( 2.368 -7.671 0.000) 8.028 6.080 ( -3.730 3.935 -0.000) 5.422 6.250 ( 1.406 -1.933 0.000) 2.390 6.261 ( 2.537 1.551 -0.000) 2.974 6.311 ( 2.781 -0.610 -0.000) 2.847 6.370 ( 1.533 -0.932 -0.000) 1.794 6.521 ( 4.139 -0.921 -0.000) 4.241 6.610 ( 1.941 -1.890 -0.000) 2.709 6.714 ( -4.435 1.195 0.000) 4.593 6.746 ( -3.567 2.465 0.000) 4.336 7.450 ( 5.513 -1.775 -0.000) 5.792 7.617 ( -1.050 0.283 0.000) 1.087 7.746 ( 3.599 -0.900 -0.000) 3.709 7.806 ( 2.531 -2.144 -0.000) 3.317 8.486 ( 1.464 -0.376 -0.000) 1.511 8.509 ( 1.120 -0.710 -0.000) 1.326 8.538 ( -2.894 1.691 0.000) 3.352 8.597 ( -4.781 0.706 0.000) 4.833 9.399 ( 9.590 -1.114 -0.000) 9.655 9.634 ( 0.285 -1.379 0.000) 1.408 9.649 ( -0.590 -1.908 0.000) 1.997 9.861 ( -8.376 4.227 0.000) 9.383 ======================= Grid point 109 (28/29) ======================= q-point: (-0.38 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.321 ( 0.000 6.248 -1.177) 6.358 1.321 ( 0.000 6.248 1.177) 6.358 1.500 ( 0.000 1.781 -3.247) 3.703 1.500 ( 0.000 1.781 3.247) 3.703 1.936 ( 0.000 -6.035 -7.821) 9.879 1.936 ( 0.000 -6.035 7.821) 9.879 2.129 ( 0.000 -6.379 -4.035) 7.548 2.129 ( 0.000 -6.379 4.035) 7.548 2.258 ( 0.000 -1.380 -0.046) 1.380 2.258 ( 0.000 -1.380 0.046) 1.380 3.042 ( 0.000 3.678 -4.309) 5.665 3.042 ( 0.000 3.678 4.309) 5.665 3.314 ( 0.000 4.693 -6.466) 7.990 3.314 ( 0.000 4.693 6.466) 7.990 3.688 ( 0.000 -4.307 -3.152) 5.337 3.688 ( 0.000 -4.307 3.152) 5.337 4.113 ( 0.000 1.956 -8.852) 9.065 4.113 ( 0.000 1.956 8.852) 9.065 5.857 ( 0.000 5.442 -0.692) 5.486 5.857 ( 0.000 5.442 0.692) 5.486 6.151 ( 0.000 -4.473 -0.218) 4.478 6.151 ( 0.000 -4.473 0.218) 4.478 6.311 ( -0.000 -2.610 -2.380) 3.532 6.311 ( 0.000 -2.610 2.380) 3.532 6.366 ( 0.000 0.679 -1.830) 1.952 6.366 ( 0.000 0.679 1.830) 1.952 6.623 ( 0.000 -0.304 -4.661) 4.670 6.623 ( 0.000 -0.304 4.661) 4.670 6.667 ( -0.000 -0.272 -5.809) 5.815 6.667 ( 0.000 -0.272 5.809) 5.815 7.571 ( 0.000 -0.831 -4.576) 4.651 7.571 ( 0.000 -0.831 4.576) 4.651 7.799 ( 0.000 1.151 -0.570) 1.285 7.799 ( 0.000 1.151 0.570) 1.285 8.505 ( 0.000 0.453 -0.929) 1.033 8.505 ( 0.000 0.453 0.929) 1.033 8.517 ( 0.000 0.110 -0.003) 0.110 8.517 ( 0.000 0.110 0.003) 0.110 9.582 ( 0.000 1.658 -0.201) 1.670 9.582 ( 0.000 1.658 0.201) 1.670 9.691 ( -0.000 -1.360 -11.395) 11.476 9.691 ( 0.000 -1.360 11.395) 11.476 ======================= Grid point 180 (29/29) ======================= q-point: (-0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.436 ( 0.000 0.000 -0.312) 0.312 1.436 ( 0.000 -0.000 0.312) 0.312 1.508 ( 0.000 0.000 -4.729) 4.729 1.508 ( 0.000 -0.000 4.729) 4.729 1.842 ( 0.000 -0.000 -7.238) 7.238 1.842 ( 0.000 -0.000 7.239) 7.239 2.041 ( 0.000 -0.000 -7.353) 7.353 2.041 ( 0.000 0.000 7.353) 7.353 2.239 ( 0.000 -0.000 -0.233) 0.233 2.239 ( 0.000 -0.000 0.233) 0.233 3.103 ( 0.000 -0.000 -2.649) 2.649 3.103 ( 0.000 0.000 2.649) 2.649 3.367 ( 0.000 0.000 -5.539) 5.539 3.367 ( 0.000 -0.000 5.539) 5.539 3.630 ( 0.000 -0.000 -1.682) 1.682 3.630 ( 0.000 -0.000 1.682) 1.682 4.138 ( 0.000 -0.000 -9.565) 9.565 4.138 ( 0.000 0.000 9.565) 9.565 6.002 ( 0.000 0.000 -3.174) 3.174 6.002 ( 0.000 0.000 3.174) 3.174 6.020 ( 0.000 -0.000 -1.766) 1.766 6.020 ( 0.000 -0.000 1.766) 1.766 6.274 ( 0.000 -0.000 -0.574) 0.574 6.274 ( 0.000 -0.000 0.574) 0.574 6.375 ( 0.000 -0.000 -1.428) 1.428 6.375 ( 0.000 -0.000 1.428) 1.428 6.617 ( 0.000 0.000 -3.896) 3.896 6.617 ( 0.000 -0.000 3.896) 3.896 6.664 ( 0.000 -0.000 -3.061) 3.061 6.664 ( 0.000 -0.000 3.061) 3.061 7.561 ( 0.000 -0.000 -3.698) 3.698 7.561 ( 0.000 -0.000 3.698) 3.698 7.814 ( 0.000 -0.000 -1.707) 1.707 7.814 ( 0.000 -0.000 1.707) 1.707 8.512 ( 0.000 -0.000 -1.595) 1.595 8.512 ( 0.000 -0.000 1.595) 1.595 8.518 ( 0.000 0.000 -0.516) 0.516 8.518 ( 0.000 0.000 0.516) 0.516 9.613 ( 0.000 -0.000 -5.497) 5.497 9.613 ( 0.000 0.000 5.497) 5.497 9.664 ( 0.000 -0.000 -5.030) 5.030 9.664 ( 0.000 -0.000 5.030) 5.030 =================== 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 3/21504 10.0 423.963 423.963 423.963 -0.000 -0.000 0.000 3/21504 20.0 125.990 125.990 125.990 -0.000 -0.000 0.000 3/21504 30.0 67.445 67.445 67.445 -0.000 -0.000 0.000 3/21504 40.0 44.437 44.437 44.437 -0.000 -0.000 0.000 3/21504 50.0 32.434 32.434 32.434 -0.000 -0.000 0.000 3/21504 60.0 25.161 25.161 25.161 -0.000 -0.000 0.000 3/21504 70.0 20.357 20.357 20.357 -0.000 -0.000 0.000 3/21504 80.0 16.998 16.998 16.998 -0.000 -0.000 0.000 3/21504 90.0 14.544 14.544 14.544 -0.000 -0.000 0.000 3/21504 100.0 12.691 12.691 12.691 -0.000 -0.000 0.000 3/21504 110.0 11.248 11.248 11.248 -0.000 -0.000 0.000 3/21504 120.0 10.099 10.099 10.099 -0.000 -0.000 0.000 3/21504 130.0 9.164 9.164 9.164 -0.000 -0.000 0.000 3/21504 140.0 8.389 8.389 8.389 -0.000 -0.000 0.000 3/21504 150.0 7.737 7.737 7.737 -0.000 -0.000 0.000 3/21504 160.0 7.181 7.181 7.181 -0.000 -0.000 0.000 3/21504 170.0 6.701 6.701 6.701 -0.000 -0.000 0.000 3/21504 180.0 6.283 6.283 6.283 -0.000 -0.000 0.000 3/21504 190.0 5.916 5.916 5.916 -0.000 -0.000 0.000 3/21504 200.0 5.590 5.590 5.590 -0.000 -0.000 0.000 3/21504 210.0 5.299 5.299 5.299 -0.000 -0.000 0.000 3/21504 220.0 5.038 5.038 5.038 -0.000 -0.000 0.000 3/21504 230.0 4.801 4.801 4.801 -0.000 -0.000 0.000 3/21504 240.0 4.587 4.587 4.587 -0.000 -0.000 0.000 3/21504 250.0 4.391 4.391 4.391 -0.000 -0.000 0.000 3/21504 260.0 4.212 4.212 4.212 -0.000 -0.000 0.000 3/21504 270.0 4.047 4.047 4.047 -0.000 -0.000 0.000 3/21504 280.0 3.895 3.895 3.895 -0.000 -0.000 0.000 3/21504 290.0 3.754 3.754 3.754 -0.000 -0.000 0.000 3/21504 300.0 3.623 3.623 3.623 -0.000 -0.000 0.000 3/21504 310.0 3.501 3.501 3.501 -0.000 -0.000 0.000 3/21504 320.0 3.387 3.387 3.387 -0.000 -0.000 0.000 3/21504 330.0 3.281 3.281 3.281 -0.000 -0.000 0.000 3/21504 340.0 3.181 3.181 3.181 -0.000 -0.000 0.000 3/21504 350.0 3.087 3.087 3.087 -0.000 -0.000 0.000 3/21504 360.0 2.999 2.999 2.999 -0.000 -0.000 0.000 3/21504 370.0 2.915 2.915 2.915 -0.000 -0.000 0.000 3/21504 380.0 2.836 2.836 2.836 -0.000 -0.000 0.000 3/21504 390.0 2.762 2.762 2.762 -0.000 -0.000 0.000 3/21504 400.0 2.691 2.691 2.691 -0.000 -0.000 0.000 3/21504 410.0 2.624 2.624 2.624 -0.000 -0.000 0.000 3/21504 420.0 2.560 2.560 2.560 -0.000 -0.000 0.000 3/21504 430.0 2.499 2.499 2.499 -0.000 -0.000 0.000 3/21504 440.0 2.441 2.441 2.441 -0.000 -0.000 0.000 3/21504 450.0 2.386 2.386 2.386 -0.000 -0.000 0.000 3/21504 460.0 2.333 2.333 2.333 -0.000 -0.000 0.000 3/21504 470.0 2.283 2.283 2.283 -0.000 -0.000 0.000 3/21504 480.0 2.234 2.234 2.234 -0.000 -0.000 0.000 3/21504 490.0 2.188 2.188 2.188 -0.000 -0.000 0.000 3/21504 500.0 2.144 2.144 2.144 -0.000 -0.000 0.000 3/21504 510.0 2.101 2.101 2.101 -0.000 -0.000 0.000 3/21504 520.0 2.060 2.060 2.060 -0.000 -0.000 0.000 3/21504 530.0 2.021 2.021 2.021 -0.000 -0.000 0.000 3/21504 540.0 1.983 1.983 1.983 -0.000 -0.000 0.000 3/21504 550.0 1.946 1.946 1.946 -0.000 -0.000 0.000 3/21504 560.0 1.911 1.911 1.911 -0.000 -0.000 0.000 3/21504 570.0 1.877 1.877 1.877 -0.000 -0.000 0.000 3/21504 580.0 1.844 1.844 1.844 -0.000 -0.000 0.000 3/21504 590.0 1.813 1.813 1.813 -0.000 -0.000 0.000 3/21504 600.0 1.782 1.782 1.782 -0.000 -0.000 0.000 3/21504 610.0 1.753 1.753 1.753 -0.000 -0.000 0.000 3/21504 620.0 1.724 1.724 1.724 -0.000 -0.000 0.000 3/21504 630.0 1.697 1.697 1.697 -0.000 -0.000 0.000 3/21504 640.0 1.670 1.670 1.670 -0.000 -0.000 0.000 3/21504 650.0 1.644 1.644 1.644 -0.000 -0.000 0.000 3/21504 660.0 1.619 1.619 1.619 -0.000 -0.000 0.000 3/21504 670.0 1.595 1.595 1.595 -0.000 -0.000 0.000 3/21504 680.0 1.571 1.571 1.571 -0.000 -0.000 0.000 3/21504 690.0 1.548 1.548 1.548 -0.000 -0.000 0.000 3/21504 700.0 1.526 1.526 1.526 -0.000 -0.000 0.000 3/21504 710.0 1.504 1.504 1.504 -0.000 -0.000 0.000 3/21504 720.0 1.483 1.483 1.483 -0.000 -0.000 0.000 3/21504 730.0 1.463 1.463 1.463 -0.000 -0.000 0.000 3/21504 740.0 1.443 1.443 1.443 -0.000 -0.000 0.000 3/21504 750.0 1.424 1.424 1.424 -0.000 -0.000 0.000 3/21504 760.0 1.405 1.405 1.405 -0.000 -0.000 0.000 3/21504 770.0 1.386 1.386 1.386 -0.000 -0.000 0.000 3/21504 780.0 1.369 1.369 1.369 -0.000 -0.000 0.000 3/21504 790.0 1.351 1.351 1.351 -0.000 -0.000 0.000 3/21504 800.0 1.334 1.334 1.334 -0.000 -0.000 0.000 3/21504 810.0 1.318 1.318 1.318 -0.000 -0.000 0.000 3/21504 820.0 1.301 1.301 1.301 -0.000 -0.000 0.000 3/21504 830.0 1.286 1.286 1.286 -0.000 -0.000 0.000 3/21504 840.0 1.270 1.270 1.270 -0.000 -0.000 0.000 3/21504 850.0 1.255 1.255 1.255 -0.000 -0.000 0.000 3/21504 860.0 1.241 1.241 1.241 -0.000 -0.000 0.000 3/21504 870.0 1.226 1.226 1.226 -0.000 -0.000 0.000 3/21504 880.0 1.212 1.212 1.212 -0.000 -0.000 0.000 3/21504 890.0 1.199 1.199 1.199 -0.000 -0.000 0.000 3/21504 900.0 1.185 1.185 1.185 -0.000 -0.000 0.000 3/21504 910.0 1.172 1.172 1.172 -0.000 -0.000 0.000 3/21504 920.0 1.159 1.159 1.159 -0.000 -0.000 0.000 3/21504 930.0 1.147 1.147 1.147 -0.000 -0.000 0.000 3/21504 940.0 1.135 1.135 1.135 -0.000 -0.000 0.000 3/21504 950.0 1.123 1.123 1.123 -0.000 -0.000 0.000 3/21504 960.0 1.111 1.111 1.111 -0.000 -0.000 0.000 3/21504 970.0 1.100 1.100 1.100 -0.000 -0.000 0.000 3/21504 980.0 1.088 1.088 1.088 -0.000 -0.000 0.000 3/21504 990.0 1.077 1.077 1.077 -0.000 -0.000 0.000 3/21504 1000.0 1.066 1.066 1.066 -0.000 -0.000 0.000 3/21504 Thermal conductivity related properties were written into "kappa-m888.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:20:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|