----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 04:29:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: F-43m (216) Number of symmetry operations in supercell: 768 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 3.148572390000000 3.148572390000000 b 3.148572390000000 0.000000000000000 3.148572390000000 c 3.148572390000000 3.148572390000000 0.000000000000000 Atomic positions (fractional): *1 Zr 0.75000000000000 0.75000000000000 0.75000000000000 91.224 *2 Sn 0.25000000000000 0.25000000000000 0.25000000000000 118.710 *3 Pd 0.50000000000000 0.50000000000000 0.50000000000000 106.420 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.297144779999999 0.000000000000000 0.000000000000000 b 0.000000000000000 6.297144779999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.297144779999999 Atomic positions (fractional): *1 Zr 0.25000000000000 0.25000000000000 0.75000000000000 91.224 > 1 2 Zr 0.25000000000000 0.75000000000000 0.25000000000000 91.224 > 1 3 Zr 0.75000000000000 0.25000000000000 0.25000000000000 91.224 > 1 4 Zr 0.75000000000000 0.75000000000000 0.75000000000000 91.224 > 1 *5 Sn 0.25000000000000 0.75000000000000 0.75000000000000 118.710 > 2 6 Sn 0.25000000000000 0.25000000000000 0.25000000000000 118.710 > 2 7 Sn 0.75000000000000 0.75000000000000 0.25000000000000 118.710 > 2 8 Sn 0.75000000000000 0.25000000000000 0.75000000000000 118.710 > 2 *9 Pd 0.50000000000000 0.00000000000000 0.00000000000000 106.420 > 3 10 Pd 0.50000000000000 0.50000000000000 0.50000000000000 106.420 > 3 11 Pd 0.00000000000000 0.00000000000000 0.50000000000000 106.420 > 3 12 Pd 0.00000000000000 0.50000000000000 0.00000000000000 106.420 > 3 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.594289559999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.594289559999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.594289559999998 Atomic positions (fractional): *1 Zr 0.12500000000000 0.12500000000000 0.37500000000000 91.224 > 1 2 Zr 0.62500000000000 0.12500000000000 0.37500000000000 91.224 > 1 3 Zr 0.12500000000000 0.62500000000000 0.37500000000000 91.224 > 1 4 Zr 0.62500000000000 0.62500000000000 0.37500000000000 91.224 > 1 5 Zr 0.12500000000000 0.12500000000000 0.87500000000000 91.224 > 1 6 Zr 0.62500000000000 0.12500000000000 0.87500000000000 91.224 > 1 7 Zr 0.12500000000000 0.62500000000000 0.87500000000000 91.224 > 1 8 Zr 0.62500000000000 0.62500000000000 0.87500000000000 91.224 > 1 9 Zr 0.12500000000000 0.37500000000000 0.12500000000000 91.224 > 1 10 Zr 0.62500000000000 0.37500000000000 0.12500000000000 91.224 > 1 11 Zr 0.12500000000000 0.87500000000000 0.12500000000000 91.224 > 1 12 Zr 0.62500000000000 0.87500000000000 0.12500000000000 91.224 > 1 13 Zr 0.12500000000000 0.37500000000000 0.62500000000000 91.224 > 1 14 Zr 0.62500000000000 0.37500000000000 0.62500000000000 91.224 > 1 15 Zr 0.12500000000000 0.87500000000000 0.62500000000000 91.224 > 1 16 Zr 0.62500000000000 0.87500000000000 0.62500000000000 91.224 > 1 17 Zr 0.37500000000000 0.12500000000000 0.12500000000000 91.224 > 1 18 Zr 0.87500000000000 0.12500000000000 0.12500000000000 91.224 > 1 19 Zr 0.37500000000000 0.62500000000000 0.12500000000000 91.224 > 1 20 Zr 0.87500000000000 0.62500000000000 0.12500000000000 91.224 > 1 21 Zr 0.37500000000000 0.12500000000000 0.62500000000000 91.224 > 1 22 Zr 0.87500000000000 0.12500000000000 0.62500000000000 91.224 > 1 23 Zr 0.37500000000000 0.62500000000000 0.62500000000000 91.224 > 1 24 Zr 0.87500000000000 0.62500000000000 0.62500000000000 91.224 > 1 25 Zr 0.37500000000000 0.37500000000000 0.37500000000000 91.224 > 1 26 Zr 0.87500000000000 0.37500000000000 0.37500000000000 91.224 > 1 27 Zr 0.37500000000000 0.87500000000000 0.37500000000000 91.224 > 1 28 Zr 0.87500000000000 0.87500000000000 0.37500000000000 91.224 > 1 29 Zr 0.37500000000000 0.37500000000000 0.87500000000000 91.224 > 1 30 Zr 0.87500000000000 0.37500000000000 0.87500000000000 91.224 > 1 31 Zr 0.37500000000000 0.87500000000000 0.87500000000000 91.224 > 1 32 Zr 0.87500000000000 0.87500000000000 0.87500000000000 91.224 > 1 *33 Sn 0.12500000000000 0.37500000000000 0.37500000000000 118.710 > 2 34 Sn 0.62500000000000 0.37500000000000 0.37500000000000 118.710 > 2 35 Sn 0.12500000000000 0.87500000000000 0.37500000000000 118.710 > 2 36 Sn 0.62500000000000 0.87500000000000 0.37500000000000 118.710 > 2 37 Sn 0.12500000000000 0.37500000000000 0.87500000000000 118.710 > 2 38 Sn 0.62500000000000 0.37500000000000 0.87500000000000 118.710 > 2 39 Sn 0.12500000000000 0.87500000000000 0.87500000000000 118.710 > 2 40 Sn 0.62500000000000 0.87500000000000 0.87500000000000 118.710 > 2 41 Sn 0.12500000000000 0.12500000000000 0.12500000000000 118.710 > 2 42 Sn 0.62500000000000 0.12500000000000 0.12500000000000 118.710 > 2 43 Sn 0.12500000000000 0.62500000000000 0.12500000000000 118.710 > 2 44 Sn 0.62500000000000 0.62500000000000 0.12500000000000 118.710 > 2 45 Sn 0.12500000000000 0.12500000000000 0.62500000000000 118.710 > 2 46 Sn 0.62500000000000 0.12500000000000 0.62500000000000 118.710 > 2 47 Sn 0.12500000000000 0.62500000000000 0.62500000000000 118.710 > 2 48 Sn 0.62500000000000 0.62500000000000 0.62500000000000 118.710 > 2 49 Sn 0.37500000000000 0.37500000000000 0.12500000000000 118.710 > 2 50 Sn 0.87500000000000 0.37500000000000 0.12500000000000 118.710 > 2 51 Sn 0.37500000000000 0.87500000000000 0.12500000000000 118.710 > 2 52 Sn 0.87500000000000 0.87500000000000 0.12500000000000 118.710 > 2 53 Sn 0.37500000000000 0.37500000000000 0.62500000000000 118.710 > 2 54 Sn 0.87500000000000 0.37500000000000 0.62500000000000 118.710 > 2 55 Sn 0.37500000000000 0.87500000000000 0.62500000000000 118.710 > 2 56 Sn 0.87500000000000 0.87500000000000 0.62500000000000 118.710 > 2 57 Sn 0.37500000000000 0.12500000000000 0.37500000000000 118.710 > 2 58 Sn 0.87500000000000 0.12500000000000 0.37500000000000 118.710 > 2 59 Sn 0.37500000000000 0.62500000000000 0.37500000000000 118.710 > 2 60 Sn 0.87500000000000 0.62500000000000 0.37500000000000 118.710 > 2 61 Sn 0.37500000000000 0.12500000000000 0.87500000000000 118.710 > 2 62 Sn 0.87500000000000 0.12500000000000 0.87500000000000 118.710 > 2 63 Sn 0.37500000000000 0.62500000000000 0.87500000000000 118.710 > 2 64 Sn 0.87500000000000 0.62500000000000 0.87500000000000 118.710 > 2 *65 Pd 0.25000000000000 0.00000000000000 0.00000000000000 106.420 > 3 66 Pd 0.75000000000000 0.00000000000000 0.00000000000000 106.420 > 3 67 Pd 0.25000000000000 0.50000000000000 0.00000000000000 106.420 > 3 68 Pd 0.75000000000000 0.50000000000000 0.00000000000000 106.420 > 3 69 Pd 0.25000000000000 0.00000000000000 0.50000000000000 106.420 > 3 70 Pd 0.75000000000000 0.00000000000000 0.50000000000000 106.420 > 3 71 Pd 0.25000000000000 0.50000000000000 0.50000000000000 106.420 > 3 72 Pd 0.75000000000000 0.50000000000000 0.50000000000000 106.420 > 3 73 Pd 0.25000000000000 0.25000000000000 0.25000000000000 106.420 > 3 74 Pd 0.75000000000000 0.25000000000000 0.25000000000000 106.420 > 3 75 Pd 0.25000000000000 0.75000000000000 0.25000000000000 106.420 > 3 76 Pd 0.75000000000000 0.75000000000000 0.25000000000000 106.420 > 3 77 Pd 0.25000000000000 0.25000000000000 0.75000000000000 106.420 > 3 78 Pd 0.75000000000000 0.25000000000000 0.75000000000000 106.420 > 3 79 Pd 0.25000000000000 0.75000000000000 0.75000000000000 106.420 > 3 80 Pd 0.75000000000000 0.75000000000000 0.75000000000000 106.420 > 3 81 Pd 0.00000000000000 0.00000000000000 0.25000000000000 106.420 > 3 82 Pd 0.50000000000000 0.00000000000000 0.25000000000000 106.420 > 3 83 Pd 0.00000000000000 0.50000000000000 0.25000000000000 106.420 > 3 84 Pd 0.50000000000000 0.50000000000000 0.25000000000000 106.420 > 3 85 Pd 0.00000000000000 0.00000000000000 0.75000000000000 106.420 > 3 86 Pd 0.50000000000000 0.00000000000000 0.75000000000000 106.420 > 3 87 Pd 0.00000000000000 0.50000000000000 0.75000000000000 106.420 > 3 88 Pd 0.50000000000000 0.50000000000000 0.75000000000000 106.420 > 3 89 Pd 0.00000000000000 0.25000000000000 0.00000000000000 106.420 > 3 90 Pd 0.50000000000000 0.25000000000000 0.00000000000000 106.420 > 3 91 Pd 0.00000000000000 0.75000000000000 0.00000000000000 106.420 > 3 92 Pd 0.50000000000000 0.75000000000000 0.00000000000000 106.420 > 3 93 Pd 0.00000000000000 0.25000000000000 0.50000000000000 106.420 > 3 94 Pd 0.50000000000000 0.25000000000000 0.50000000000000 106.420 > 3 95 Pd 0.00000000000000 0.75000000000000 0.50000000000000 106.420 > 3 96 Pd 0.50000000000000 0.75000000000000 0.50000000000000 106.420 > 3 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 19.9235137 0.0000000 0.0000000 0.0000000 19.9235137 0.0000000 0.0000000 0.0000000 19.9235137 -------------------------- Born effective charges -------------------------- 1 Zr 2.5821609 0.0000000 0.0000000 0.0000000 2.5821609 0.0000000 0.0000000 0.0000000 2.5821609 2 Sn 0.9010599 0.0000000 0.0000000 0.0000000 0.9010599 0.0000000 0.0000000 0.0000000 0.9010599 3 Pd -3.4832207 0.0000000 0.0000000 0.0000000 -3.4832207 0.0000000 0.0000000 0.0000000 -3.4832207 ---------------------------------------------------------------------------- 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: 288/288 Permutation basis: 1710/1710 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 85 Number of blocks in projector: 85 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: 51 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 34 Use standard eigh solver. Tree of FC basis block matrices: - (85, 82), data: False |-- (34, 34), data: True |-- (51, 48), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 80 / 80 - Time: 0.022 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.026 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 288/288 Permutation basis: 1710/1710 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 85 Number of blocks in projector: 85 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: 51 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 34 Use standard eigh solver. Tree of FC basis block matrices: - (85, 82), data: False |-- (34, 34), data: True |-- (51, 48), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-09 04:29:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:29:37]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: F-43m (216) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 3.148572390000000 3.148572390000000 b 3.148572390000000 0.000000000000000 3.148572390000000 c 3.148572390000000 3.148572390000000 0.000000000000000 Atomic positions (fractional): 1 Zr 0.75000000000000 0.75000000000000 0.75000000000000 91.224 2 Sn 0.25000000000000 0.25000000000000 0.25000000000000 118.710 3 Pd 0.50000000000000 0.50000000000000 0.50000000000000 106.420 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.594289559999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.594289559999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.594289559999998 Atomic positions (fractional): 1 Zr 0.12500000000000 0.12500000000000 0.37500000000000 91.224 > 1 2 Zr 0.62500000000000 0.12500000000000 0.37500000000000 91.224 > 1 3 Zr 0.12500000000000 0.62500000000000 0.37500000000000 91.224 > 1 4 Zr 0.62500000000000 0.62500000000000 0.37500000000000 91.224 > 1 5 Zr 0.12500000000000 0.12500000000000 0.87500000000000 91.224 > 1 6 Zr 0.62500000000000 0.12500000000000 0.87500000000000 91.224 > 1 7 Zr 0.12500000000000 0.62500000000000 0.87500000000000 91.224 > 1 8 Zr 0.62500000000000 0.62500000000000 0.87500000000000 91.224 > 1 9 Zr 0.12500000000000 0.37500000000000 0.12500000000000 91.224 > 1 10 Zr 0.62500000000000 0.37500000000000 0.12500000000000 91.224 > 1 11 Zr 0.12500000000000 0.87500000000000 0.12500000000000 91.224 > 1 12 Zr 0.62500000000000 0.87500000000000 0.12500000000000 91.224 > 1 13 Zr 0.12500000000000 0.37500000000000 0.62500000000000 91.224 > 1 14 Zr 0.62500000000000 0.37500000000000 0.62500000000000 91.224 > 1 15 Zr 0.12500000000000 0.87500000000000 0.62500000000000 91.224 > 1 16 Zr 0.62500000000000 0.87500000000000 0.62500000000000 91.224 > 1 17 Zr 0.37500000000000 0.12500000000000 0.12500000000000 91.224 > 1 18 Zr 0.87500000000000 0.12500000000000 0.12500000000000 91.224 > 1 19 Zr 0.37500000000000 0.62500000000000 0.12500000000000 91.224 > 1 20 Zr 0.87500000000000 0.62500000000000 0.12500000000000 91.224 > 1 21 Zr 0.37500000000000 0.12500000000000 0.62500000000000 91.224 > 1 22 Zr 0.87500000000000 0.12500000000000 0.62500000000000 91.224 > 1 23 Zr 0.37500000000000 0.62500000000000 0.62500000000000 91.224 > 1 24 Zr 0.87500000000000 0.62500000000000 0.62500000000000 91.224 > 1 25 Zr 0.37500000000000 0.37500000000000 0.37500000000000 91.224 > 1 26 Zr 0.87500000000000 0.37500000000000 0.37500000000000 91.224 > 1 27 Zr 0.37500000000000 0.87500000000000 0.37500000000000 91.224 > 1 28 Zr 0.87500000000000 0.87500000000000 0.37500000000000 91.224 > 1 29 Zr 0.37500000000000 0.37500000000000 0.87500000000000 91.224 > 1 30 Zr 0.87500000000000 0.37500000000000 0.87500000000000 91.224 > 1 31 Zr 0.37500000000000 0.87500000000000 0.87500000000000 91.224 > 1 32 Zr 0.87500000000000 0.87500000000000 0.87500000000000 91.224 > 1 33 Sn 0.12500000000000 0.37500000000000 0.37500000000000 118.710 > 33 34 Sn 0.62500000000000 0.37500000000000 0.37500000000000 118.710 > 33 35 Sn 0.12500000000000 0.87500000000000 0.37500000000000 118.710 > 33 36 Sn 0.62500000000000 0.87500000000000 0.37500000000000 118.710 > 33 37 Sn 0.12500000000000 0.37500000000000 0.87500000000000 118.710 > 33 38 Sn 0.62500000000000 0.37500000000000 0.87500000000000 118.710 > 33 39 Sn 0.12500000000000 0.87500000000000 0.87500000000000 118.710 > 33 40 Sn 0.62500000000000 0.87500000000000 0.87500000000000 118.710 > 33 41 Sn 0.12500000000000 0.12500000000000 0.12500000000000 118.710 > 33 42 Sn 0.62500000000000 0.12500000000000 0.12500000000000 118.710 > 33 43 Sn 0.12500000000000 0.62500000000000 0.12500000000000 118.710 > 33 44 Sn 0.62500000000000 0.62500000000000 0.12500000000000 118.710 > 33 45 Sn 0.12500000000000 0.12500000000000 0.62500000000000 118.710 > 33 46 Sn 0.62500000000000 0.12500000000000 0.62500000000000 118.710 > 33 47 Sn 0.12500000000000 0.62500000000000 0.62500000000000 118.710 > 33 48 Sn 0.62500000000000 0.62500000000000 0.62500000000000 118.710 > 33 49 Sn 0.37500000000000 0.37500000000000 0.12500000000000 118.710 > 33 50 Sn 0.87500000000000 0.37500000000000 0.12500000000000 118.710 > 33 51 Sn 0.37500000000000 0.87500000000000 0.12500000000000 118.710 > 33 52 Sn 0.87500000000000 0.87500000000000 0.12500000000000 118.710 > 33 53 Sn 0.37500000000000 0.37500000000000 0.62500000000000 118.710 > 33 54 Sn 0.87500000000000 0.37500000000000 0.62500000000000 118.710 > 33 55 Sn 0.37500000000000 0.87500000000000 0.62500000000000 118.710 > 33 56 Sn 0.87500000000000 0.87500000000000 0.62500000000000 118.710 > 33 57 Sn 0.37500000000000 0.12500000000000 0.37500000000000 118.710 > 33 58 Sn 0.87500000000000 0.12500000000000 0.37500000000000 118.710 > 33 59 Sn 0.37500000000000 0.62500000000000 0.37500000000000 118.710 > 33 60 Sn 0.87500000000000 0.62500000000000 0.37500000000000 118.710 > 33 61 Sn 0.37500000000000 0.12500000000000 0.87500000000000 118.710 > 33 62 Sn 0.87500000000000 0.12500000000000 0.87500000000000 118.710 > 33 63 Sn 0.37500000000000 0.62500000000000 0.87500000000000 118.710 > 33 64 Sn 0.87500000000000 0.62500000000000 0.87500000000000 118.710 > 33 65 Pd 0.25000000000000 0.00000000000000 0.00000000000000 106.420 > 65 66 Pd 0.75000000000000 0.00000000000000 0.00000000000000 106.420 > 65 67 Pd 0.25000000000000 0.50000000000000 0.00000000000000 106.420 > 65 68 Pd 0.75000000000000 0.50000000000000 0.00000000000000 106.420 > 65 69 Pd 0.25000000000000 0.00000000000000 0.50000000000000 106.420 > 65 70 Pd 0.75000000000000 0.00000000000000 0.50000000000000 106.420 > 65 71 Pd 0.25000000000000 0.50000000000000 0.50000000000000 106.420 > 65 72 Pd 0.75000000000000 0.50000000000000 0.50000000000000 106.420 > 65 73 Pd 0.25000000000000 0.25000000000000 0.25000000000000 106.420 > 65 74 Pd 0.75000000000000 0.25000000000000 0.25000000000000 106.420 > 65 75 Pd 0.25000000000000 0.75000000000000 0.25000000000000 106.420 > 65 76 Pd 0.75000000000000 0.75000000000000 0.25000000000000 106.420 > 65 77 Pd 0.25000000000000 0.25000000000000 0.75000000000000 106.420 > 65 78 Pd 0.75000000000000 0.25000000000000 0.75000000000000 106.420 > 65 79 Pd 0.25000000000000 0.75000000000000 0.75000000000000 106.420 > 65 80 Pd 0.75000000000000 0.75000000000000 0.75000000000000 106.420 > 65 81 Pd 0.00000000000000 0.00000000000000 0.25000000000000 106.420 > 65 82 Pd 0.50000000000000 0.00000000000000 0.25000000000000 106.420 > 65 83 Pd 0.00000000000000 0.50000000000000 0.25000000000000 106.420 > 65 84 Pd 0.50000000000000 0.50000000000000 0.25000000000000 106.420 > 65 85 Pd 0.00000000000000 0.00000000000000 0.75000000000000 106.420 > 65 86 Pd 0.50000000000000 0.00000000000000 0.75000000000000 106.420 > 65 87 Pd 0.00000000000000 0.50000000000000 0.75000000000000 106.420 > 65 88 Pd 0.50000000000000 0.50000000000000 0.75000000000000 106.420 > 65 89 Pd 0.00000000000000 0.25000000000000 0.00000000000000 106.420 > 65 90 Pd 0.50000000000000 0.25000000000000 0.00000000000000 106.420 > 65 91 Pd 0.00000000000000 0.75000000000000 0.00000000000000 106.420 > 65 92 Pd 0.50000000000000 0.75000000000000 0.00000000000000 106.420 > 65 93 Pd 0.00000000000000 0.25000000000000 0.50000000000000 106.420 > 65 94 Pd 0.50000000000000 0.25000000000000 0.50000000000000 106.420 > 65 95 Pd 0.00000000000000 0.75000000000000 0.50000000000000 106.420 > 65 96 Pd 0.50000000000000 0.75000000000000 0.50000000000000 106.420 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 19.9235137 0.0000000 0.0000000 0.0000000 19.9235137 0.0000000 0.0000000 0.0000000 19.9235137 -------------------------- Born effective charges -------------------------- 1 Zr 2.5821609 0.0000000 0.0000000 0.0000000 2.5821609 0.0000000 0.0000000 0.0000000 2.5821609 2 Sn 0.9010599 0.0000000 0.0000000 0.0000000 0.9010599 0.0000000 0.0000000 0.0000000 0.9010599 3 Pd -3.4832207 0.0000000 0.0000000 0.0000000 -3.4832207 0.0000000 0.0000000 0.0000000 -3.4832207 ---------------------------------------------------------------------------- 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[ 65, 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 (zzx) 0.00000001 (zzx) 0.00000001 (zxz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:29:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:29:39]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: F-43m (216) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 3.148572390000000 3.148572390000000 b 3.148572390000000 0.000000000000000 3.148572390000000 c 3.148572390000000 3.148572390000000 0.000000000000000 Atomic positions (fractional): 1 Zr 0.75000000000000 0.75000000000000 0.75000000000000 91.224 2 Sn 0.25000000000000 0.25000000000000 0.25000000000000 118.710 3 Pd 0.50000000000000 0.50000000000000 0.50000000000000 106.420 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.594289559999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.594289559999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.594289559999998 Atomic positions (fractional): 1 Zr 0.12500000000000 0.12500000000000 0.37500000000000 91.224 > 1 2 Zr 0.62500000000000 0.12500000000000 0.37500000000000 91.224 > 1 3 Zr 0.12500000000000 0.62500000000000 0.37500000000000 91.224 > 1 4 Zr 0.62500000000000 0.62500000000000 0.37500000000000 91.224 > 1 5 Zr 0.12500000000000 0.12500000000000 0.87500000000000 91.224 > 1 6 Zr 0.62500000000000 0.12500000000000 0.87500000000000 91.224 > 1 7 Zr 0.12500000000000 0.62500000000000 0.87500000000000 91.224 > 1 8 Zr 0.62500000000000 0.62500000000000 0.87500000000000 91.224 > 1 9 Zr 0.12500000000000 0.37500000000000 0.12500000000000 91.224 > 1 10 Zr 0.62500000000000 0.37500000000000 0.12500000000000 91.224 > 1 11 Zr 0.12500000000000 0.87500000000000 0.12500000000000 91.224 > 1 12 Zr 0.62500000000000 0.87500000000000 0.12500000000000 91.224 > 1 13 Zr 0.12500000000000 0.37500000000000 0.62500000000000 91.224 > 1 14 Zr 0.62500000000000 0.37500000000000 0.62500000000000 91.224 > 1 15 Zr 0.12500000000000 0.87500000000000 0.62500000000000 91.224 > 1 16 Zr 0.62500000000000 0.87500000000000 0.62500000000000 91.224 > 1 17 Zr 0.37500000000000 0.12500000000000 0.12500000000000 91.224 > 1 18 Zr 0.87500000000000 0.12500000000000 0.12500000000000 91.224 > 1 19 Zr 0.37500000000000 0.62500000000000 0.12500000000000 91.224 > 1 20 Zr 0.87500000000000 0.62500000000000 0.12500000000000 91.224 > 1 21 Zr 0.37500000000000 0.12500000000000 0.62500000000000 91.224 > 1 22 Zr 0.87500000000000 0.12500000000000 0.62500000000000 91.224 > 1 23 Zr 0.37500000000000 0.62500000000000 0.62500000000000 91.224 > 1 24 Zr 0.87500000000000 0.62500000000000 0.62500000000000 91.224 > 1 25 Zr 0.37500000000000 0.37500000000000 0.37500000000000 91.224 > 1 26 Zr 0.87500000000000 0.37500000000000 0.37500000000000 91.224 > 1 27 Zr 0.37500000000000 0.87500000000000 0.37500000000000 91.224 > 1 28 Zr 0.87500000000000 0.87500000000000 0.37500000000000 91.224 > 1 29 Zr 0.37500000000000 0.37500000000000 0.87500000000000 91.224 > 1 30 Zr 0.87500000000000 0.37500000000000 0.87500000000000 91.224 > 1 31 Zr 0.37500000000000 0.87500000000000 0.87500000000000 91.224 > 1 32 Zr 0.87500000000000 0.87500000000000 0.87500000000000 91.224 > 1 33 Sn 0.12500000000000 0.37500000000000 0.37500000000000 118.710 > 33 34 Sn 0.62500000000000 0.37500000000000 0.37500000000000 118.710 > 33 35 Sn 0.12500000000000 0.87500000000000 0.37500000000000 118.710 > 33 36 Sn 0.62500000000000 0.87500000000000 0.37500000000000 118.710 > 33 37 Sn 0.12500000000000 0.37500000000000 0.87500000000000 118.710 > 33 38 Sn 0.62500000000000 0.37500000000000 0.87500000000000 118.710 > 33 39 Sn 0.12500000000000 0.87500000000000 0.87500000000000 118.710 > 33 40 Sn 0.62500000000000 0.87500000000000 0.87500000000000 118.710 > 33 41 Sn 0.12500000000000 0.12500000000000 0.12500000000000 118.710 > 33 42 Sn 0.62500000000000 0.12500000000000 0.12500000000000 118.710 > 33 43 Sn 0.12500000000000 0.62500000000000 0.12500000000000 118.710 > 33 44 Sn 0.62500000000000 0.62500000000000 0.12500000000000 118.710 > 33 45 Sn 0.12500000000000 0.12500000000000 0.62500000000000 118.710 > 33 46 Sn 0.62500000000000 0.12500000000000 0.62500000000000 118.710 > 33 47 Sn 0.12500000000000 0.62500000000000 0.62500000000000 118.710 > 33 48 Sn 0.62500000000000 0.62500000000000 0.62500000000000 118.710 > 33 49 Sn 0.37500000000000 0.37500000000000 0.12500000000000 118.710 > 33 50 Sn 0.87500000000000 0.37500000000000 0.12500000000000 118.710 > 33 51 Sn 0.37500000000000 0.87500000000000 0.12500000000000 118.710 > 33 52 Sn 0.87500000000000 0.87500000000000 0.12500000000000 118.710 > 33 53 Sn 0.37500000000000 0.37500000000000 0.62500000000000 118.710 > 33 54 Sn 0.87500000000000 0.37500000000000 0.62500000000000 118.710 > 33 55 Sn 0.37500000000000 0.87500000000000 0.62500000000000 118.710 > 33 56 Sn 0.87500000000000 0.87500000000000 0.62500000000000 118.710 > 33 57 Sn 0.37500000000000 0.12500000000000 0.37500000000000 118.710 > 33 58 Sn 0.87500000000000 0.12500000000000 0.37500000000000 118.710 > 33 59 Sn 0.37500000000000 0.62500000000000 0.37500000000000 118.710 > 33 60 Sn 0.87500000000000 0.62500000000000 0.37500000000000 118.710 > 33 61 Sn 0.37500000000000 0.12500000000000 0.87500000000000 118.710 > 33 62 Sn 0.87500000000000 0.12500000000000 0.87500000000000 118.710 > 33 63 Sn 0.37500000000000 0.62500000000000 0.87500000000000 118.710 > 33 64 Sn 0.87500000000000 0.62500000000000 0.87500000000000 118.710 > 33 65 Pd 0.25000000000000 0.00000000000000 0.00000000000000 106.420 > 65 66 Pd 0.75000000000000 0.00000000000000 0.00000000000000 106.420 > 65 67 Pd 0.25000000000000 0.50000000000000 0.00000000000000 106.420 > 65 68 Pd 0.75000000000000 0.50000000000000 0.00000000000000 106.420 > 65 69 Pd 0.25000000000000 0.00000000000000 0.50000000000000 106.420 > 65 70 Pd 0.75000000000000 0.00000000000000 0.50000000000000 106.420 > 65 71 Pd 0.25000000000000 0.50000000000000 0.50000000000000 106.420 > 65 72 Pd 0.75000000000000 0.50000000000000 0.50000000000000 106.420 > 65 73 Pd 0.25000000000000 0.25000000000000 0.25000000000000 106.420 > 65 74 Pd 0.75000000000000 0.25000000000000 0.25000000000000 106.420 > 65 75 Pd 0.25000000000000 0.75000000000000 0.25000000000000 106.420 > 65 76 Pd 0.75000000000000 0.75000000000000 0.25000000000000 106.420 > 65 77 Pd 0.25000000000000 0.25000000000000 0.75000000000000 106.420 > 65 78 Pd 0.75000000000000 0.25000000000000 0.75000000000000 106.420 > 65 79 Pd 0.25000000000000 0.75000000000000 0.75000000000000 106.420 > 65 80 Pd 0.75000000000000 0.75000000000000 0.75000000000000 106.420 > 65 81 Pd 0.00000000000000 0.00000000000000 0.25000000000000 106.420 > 65 82 Pd 0.50000000000000 0.00000000000000 0.25000000000000 106.420 > 65 83 Pd 0.00000000000000 0.50000000000000 0.25000000000000 106.420 > 65 84 Pd 0.50000000000000 0.50000000000000 0.25000000000000 106.420 > 65 85 Pd 0.00000000000000 0.00000000000000 0.75000000000000 106.420 > 65 86 Pd 0.50000000000000 0.00000000000000 0.75000000000000 106.420 > 65 87 Pd 0.00000000000000 0.50000000000000 0.75000000000000 106.420 > 65 88 Pd 0.50000000000000 0.50000000000000 0.75000000000000 106.420 > 65 89 Pd 0.00000000000000 0.25000000000000 0.00000000000000 106.420 > 65 90 Pd 0.50000000000000 0.25000000000000 0.00000000000000 106.420 > 65 91 Pd 0.00000000000000 0.75000000000000 0.00000000000000 106.420 > 65 92 Pd 0.50000000000000 0.75000000000000 0.00000000000000 106.420 > 65 93 Pd 0.00000000000000 0.25000000000000 0.50000000000000 106.420 > 65 94 Pd 0.50000000000000 0.25000000000000 0.50000000000000 106.420 > 65 95 Pd 0.00000000000000 0.75000000000000 0.50000000000000 106.420 > 65 96 Pd 0.50000000000000 0.75000000000000 0.50000000000000 106.420 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 19.9235137 0.0000000 0.0000000 0.0000000 19.9235137 0.0000000 0.0000000 0.0000000 19.9235137 -------------------------- Born effective charges -------------------------- 1 Zr 2.5821609 0.0000000 0.0000000 0.0000000 2.5821609 0.0000000 0.0000000 0.0000000 2.5821609 2 Sn 0.9010599 0.0000000 0.0000000 0.0000000 0.9010599 0.0000000 0.0000000 0.0000000 0.9010599 3 Pd -3.4832207 0.0000000 0.0000000 0.0000000 -3.4832207 0.0000000 0.0000000 0.0000000 -3.4832207 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (zzx) 0.00000001 (zzx) 0.00000001 (zxz) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 14 14 14 ] 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: 1.05, Number of G-points: 307, Lambda: 0.49 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/104) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 104 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 5.332 ( -0.000 -0.000 -0.000) 0.000 5.332 ( -0.000 0.000 0.000) 0.000 5.332 ( 0.000 0.000 0.000) 0.000 6.044 ( 0.000 0.000 -0.000) 0.000 6.044 ( -0.000 0.000 0.000) 0.000 6.044 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/104) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.496 ( -14.567 14.567 14.567) 25.231 0.496 ( -14.567 14.567 14.567) 25.231 1.031 ( -29.832 29.832 29.832) 51.671 5.305 ( 1.948 -1.948 -1.948) 3.374 5.313 ( 1.097 -1.097 -1.097) 1.900 5.313 ( 1.097 -1.097 -1.097) 1.900 6.049 ( -0.303 0.303 0.303) 0.525 6.049 ( -0.303 0.303 0.303) 0.525 6.583 ( 0.124 -0.124 -0.124) 0.214 ======================= Grid point 2 (3/104) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.990 ( -14.485 14.485 14.485) 25.089 0.990 ( -14.485 14.485 14.485) 25.089 2.014 ( -27.730 27.730 27.730) 48.030 5.209 ( 3.556 -3.556 -3.556) 6.158 5.258 ( 2.158 -2.158 -2.158) 3.737 5.258 ( 2.158 -2.158 -2.158) 3.737 6.063 ( -0.476 0.476 0.476) 0.824 6.063 ( -0.476 0.476 0.476) 0.824 6.574 ( 0.447 -0.447 -0.447) 0.774 ======================= Grid point 3 (4/104) ======================= q-point: ( 0.21 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.477 ( -14.030 14.030 14.030) 24.300 1.477 ( -14.030 14.030 14.030) 24.300 2.900 ( -24.001 24.001 24.001) 41.572 5.075 ( 4.096 -4.096 -4.096) 7.094 5.167 ( 3.144 -3.144 -3.144) 5.445 5.167 ( 3.144 -3.144 -3.144) 5.445 6.080 ( -0.481 0.481 0.481) 0.832 6.080 ( -0.481 0.481 0.481) 0.832 6.548 ( 1.171 -1.171 -1.171) 2.027 ======================= Grid point 4 (5/104) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.937 ( -12.821 12.821 12.821) 22.207 1.937 ( -12.821 12.821 12.821) 22.207 3.617 ( -17.422 17.422 17.422) 30.176 4.963 ( 1.709 -1.709 -1.709) 2.959 5.046 ( 3.906 -3.906 -3.906) 6.766 5.046 ( 3.906 -3.906 -3.906) 6.766 6.094 ( -0.371 0.371 0.371) 0.642 6.094 ( -0.371 0.371 0.371) 0.642 6.489 ( 2.373 -2.373 -2.373) 4.110 ======================= Grid point 5 (6/104) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.336 ( -10.381 10.381 10.381) 17.980 2.336 ( -10.381 10.381 10.381) 17.980 4.026 ( -6.212 6.212 6.212) 10.759 4.908 ( 4.032 -4.032 -4.032) 6.984 4.908 ( 4.032 -4.032 -4.032) 6.984 5.024 ( -5.826 5.826 5.826) 10.091 6.105 ( -0.226 0.226 0.226) 0.391 6.105 ( -0.226 0.226 0.226) 0.391 6.383 ( 3.826 -3.826 -3.826) 6.627 ======================= Grid point 6 (7/104) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.622 ( -6.114 6.114 6.114) 10.590 2.622 ( -6.114 6.114 6.114) 10.590 4.105 ( -0.003 0.003 0.003) 0.005 4.787 ( 2.811 -2.811 -2.811) 4.869 4.787 ( 2.811 -2.811 -2.811) 4.869 5.294 ( -8.179 8.179 8.179) 14.166 6.110 ( -0.100 0.100 0.100) 0.173 6.110 ( -0.100 0.100 0.100) 0.173 6.237 ( 4.384 -4.384 -4.384) 7.594 ======================= Grid point 7 (8/104) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.730 ( -0.000 0.000 0.000) 0.000 2.730 ( -0.000 0.000 0.000) 0.000 4.097 ( -0.000 0.000 0.000) 0.000 4.736 ( -0.000 0.000 0.000) 0.000 4.736 ( -0.000 0.000 0.000) 0.000 5.459 ( -0.000 0.000 0.000) 0.000 6.112 ( -0.000 0.000 0.000) 0.000 6.112 ( -0.000 0.000 0.000) 0.000 6.142 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 16 (9/104) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.640 ( 0.000 -0.000 27.785) 27.785 0.640 ( 0.000 -0.000 27.785) 27.785 1.114 ( 0.000 -0.000 48.424) 48.424 5.269 ( -0.000 0.000 -6.136) 6.136 5.296 ( -0.000 0.000 -3.052) 3.052 5.296 ( -0.000 0.000 -3.052) 3.052 6.077 ( 0.000 -0.000 2.761) 2.761 6.077 ( 0.000 -0.000 2.761) 2.761 6.571 ( -0.000 0.000 -1.114) 1.114 ======================= Grid point 17 (10/104) ======================= q-point: ( 0.14 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.976 ( -3.889 3.889 25.710) 26.292 1.023 ( -6.093 6.093 25.069) 26.508 1.879 ( -17.400 17.400 40.878) 47.712 5.157 ( 1.360 -1.360 -9.229) 9.427 5.246 ( 0.733 -0.733 -4.323) 4.445 5.280 ( -0.795 0.795 -3.812) 3.975 6.079 ( 2.092 -2.092 3.029) 4.234 6.108 ( 0.454 -0.454 3.594) 3.651 6.565 ( -0.454 0.454 -1.238) 1.395 ======================= Grid point 18 (11/104) ======================= q-point: ( 0.21 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.391 ( -8.369 8.369 21.876) 24.872 1.458 ( -8.400 8.400 21.953) 24.961 2.727 ( -19.262 19.262 33.256) 42.988 5.008 ( 1.095 -1.095 -11.677) 11.779 5.166 ( 1.493 -1.493 -5.304) 5.709 5.232 ( 1.531 -1.531 -3.230) 3.889 6.066 ( 1.295 -1.295 1.649) 2.464 6.135 ( 0.946 -0.946 3.794) 4.023 6.555 ( 0.332 -0.332 -1.051) 1.151 ======================= Grid point 19 (12/104) ======================= q-point: ( 0.29 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.833 ( -9.905 9.905 18.825) 23.465 1.890 ( -9.024 9.024 18.903) 22.808 3.469 ( -16.144 16.144 24.805) 33.713 4.858 ( -0.327 0.327 -12.184) 12.193 5.058 ( 2.291 -2.291 -6.019) 6.836 5.146 ( 3.146 -3.146 -1.787) 4.794 6.060 ( 0.133 -0.133 0.111) 0.218 6.150 ( 1.324 -1.324 3.446) 3.921 6.520 ( 1.786 -1.786 -1.167) 2.782 ======================= Grid point 20 (13/104) ======================= q-point: ( 0.36 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.250 ( -9.074 9.074 15.893) 20.427 2.283 ( -8.180 8.180 15.406) 19.266 3.961 ( -7.677 7.677 11.213) 15.607 4.775 ( -3.453 3.453 -10.013) 11.140 4.929 ( 2.803 -2.803 -6.334) 7.472 5.090 ( 0.916 -0.916 3.820) 4.034 6.060 ( -0.577 0.577 -1.157) 1.416 6.153 ( 1.494 -1.494 2.726) 3.449 6.444 ( 3.583 -3.583 -1.439) 5.268 ======================= Grid point 21 (14/104) ======================= q-point: ( 0.43 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.584 ( -5.878 5.878 12.034) 14.626 2.593 ( -5.441 5.441 10.894) 13.338 4.087 ( -0.800 0.800 -0.952) 1.478 4.729 ( -1.315 1.315 -8.525) 8.726 4.799 ( 2.281 -2.281 -5.769) 6.610 5.252 ( -6.195 6.195 10.867) 13.959 6.053 ( -0.607 0.607 -2.978) 3.099 6.146 ( 1.436 -1.436 1.829) 2.733 6.332 ( 4.839 -4.839 -0.492) 6.862 ======================= Grid point 22 (15/104) ======================= q-point: ( 0.50 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.754 ( -0.385 0.385 4.891) 4.921 2.765 ( -0.298 0.298 6.512) 6.525 4.071 ( -0.834 0.834 -2.886) 3.118 4.675 ( -1.836 1.836 -5.770) 6.328 4.714 ( -0.023 0.023 -3.705) 3.705 5.485 ( -2.360 2.360 7.255) 7.986 6.013 ( -0.861 0.861 -5.622) 5.753 6.131 ( 1.204 -1.204 0.908) 1.930 6.252 ( 3.131 -3.131 3.941) 5.928 ======================= Grid point 23 (16/104) ======================= q-point: (-0.43 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.709 ( 5.814 -5.814 -1.715) 8.400 2.737 ( 6.112 -6.112 0.534) 8.661 4.078 ( -1.753 1.753 -1.595) 2.948 4.693 ( -4.226 4.226 -3.566) 6.960 4.727 ( -3.240 3.240 -0.747) 4.643 5.437 ( 8.460 -8.460 -1.422) 12.049 6.028 ( -4.400 4.400 -3.156) 6.978 6.112 ( 0.889 -0.889 0.061) 1.259 6.282 ( 0.264 -0.264 7.443) 7.453 ======================= Grid point 24 (17/104) ======================= q-point: (-0.36 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.468 ( 10.738 -10.738 -6.759) 16.622 2.519 ( 11.152 -11.152 -3.278) 16.108 4.074 ( 1.818 -1.818 -2.524) 3.603 4.758 ( -5.083 5.083 -5.551) 9.082 4.831 ( -5.201 5.201 1.291) 7.468 5.193 ( 9.155 -9.155 -0.130) 12.948 6.086 ( -2.667 2.667 -1.521) 4.067 6.092 ( 0.583 -0.583 -0.651) 1.051 6.385 ( -1.463 1.463 6.819) 7.126 ======================= Grid point 25 (18/104) ======================= q-point: (-0.29 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.093 ( 13.737 -13.737 -9.430) 21.595 2.179 ( 14.576 -14.576 -4.351) 21.068 3.834 ( 14.411 -14.411 -9.542) 22.504 4.798 ( -5.802 5.802 -6.183) 10.274 4.974 ( -5.441 5.441 1.980) 7.945 5.116 ( 1.287 -1.287 5.969) 6.241 6.071 ( 0.333 -0.333 -1.156) 1.249 6.115 ( -0.810 0.810 0.002) 1.146 6.482 ( -1.378 1.378 4.262) 4.686 ======================= Grid point 26 (19/104) ======================= q-point: (-0.21 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.649 ( 15.413 -15.413 -9.822) 23.908 1.775 ( 16.943 -16.943 -3.429) 24.204 3.244 ( 24.478 -24.478 -13.709) 37.233 4.905 ( -7.753 7.753 -3.176) 11.415 5.111 ( -4.639 4.639 1.841) 6.814 5.193 ( -1.300 1.300 5.495) 5.794 6.052 ( 0.125 -0.125 -1.330) 1.341 6.125 ( 0.436 -0.436 1.019) 1.191 6.541 ( -0.786 0.786 1.974) 2.266 ======================= Grid point 27 (20/104) ======================= q-point: (-0.14 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.186 ( 16.399 -16.399 -7.500) 24.374 1.343 ( 18.562 -18.562 -1.404) 26.289 2.464 ( 30.599 -30.599 -11.850) 44.867 5.052 ( -7.408 7.408 -1.990) 10.664 5.220 ( -3.381 3.381 1.169) 4.922 5.276 ( -1.298 1.298 3.359) 3.828 6.038 ( -0.077 0.077 -0.984) 0.990 6.119 ( 1.250 -1.250 1.290) 2.188 6.567 ( -0.393 0.393 0.461) 0.723 ======================= Grid point 28 (21/104) ======================= q-point: (-0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 427 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.757 ( 16.879 -16.879 0.000) 23.871 0.904 ( 19.484 -19.484 -0.000) 27.555 1.637 ( 34.658 -34.658 0.000) 49.014 5.190 ( -5.819 5.819 0.000) 8.229 5.289 ( -2.041 2.041 -0.000) 2.886 5.320 ( -0.767 0.767 0.000) 1.084 6.035 ( -0.248 0.248 0.000) 0.350 6.095 ( 1.636 -1.636 -0.000) 2.313 6.576 ( -0.292 0.292 -0.000) 0.414 ======================= Grid point 31 (22/104) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.252 ( 0.000 -0.000 25.984) 25.984 1.252 ( 0.000 -0.000 25.984) 25.984 2.181 ( 0.000 -0.000 45.318) 45.318 5.060 ( -0.000 0.000 -12.158) 12.158 5.197 ( -0.000 0.000 -5.679) 5.679 5.197 ( -0.000 0.000 -5.679) 5.679 6.160 ( 0.000 -0.000 4.319) 4.319 6.160 ( 0.000 -0.000 4.319) 4.319 6.538 ( -0.000 0.000 -1.674) 1.674 ======================= Grid point 32 (23/104) ======================= q-point: ( 0.21 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.557 ( -1.929 1.929 24.894) 25.043 1.584 ( -3.791 3.791 24.021) 24.612 2.805 ( -10.133 10.133 39.756) 42.259 4.889 ( 1.242 -1.242 -14.306) 14.413 5.119 ( 0.554 -0.554 -6.806) 6.851 5.154 ( -1.906 1.906 -7.056) 7.553 6.165 ( 3.360 -3.360 4.184) 6.331 6.202 ( 0.713 -0.713 4.450) 4.563 6.533 ( -0.896 0.896 -1.471) 1.942 ======================= Grid point 33 (24/104) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.908 ( -4.920 4.920 22.823) 23.860 1.952 ( -5.722 5.722 21.263) 22.750 3.467 ( -11.573 11.573 30.968) 35.027 4.700 ( 0.184 -0.184 -15.133) 15.135 5.018 ( 1.115 -1.115 -7.746) 7.905 5.110 ( -1.353 1.353 -7.056) 7.311 6.124 ( 3.533 -3.533 3.157) 5.910 6.226 ( 1.447 -1.447 4.072) 4.557 6.531 ( 0.129 -0.129 -1.072) 1.087 ======================= Grid point 34 (25/104) ======================= q-point: ( 0.36 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.283 ( -6.257 6.257 20.026) 21.894 2.313 ( -6.070 6.070 18.080) 20.014 3.954 ( -5.837 5.837 15.377) 17.453 4.576 ( -3.437 3.437 -10.969) 11.998 4.894 ( 1.611 -1.611 -8.407) 8.710 5.079 ( -2.240 2.240 -3.272) 4.554 6.085 ( 2.459 -2.459 1.995) 4.010 6.229 ( 2.000 -2.000 3.340) 4.377 6.496 ( 1.969 -1.969 -0.985) 2.953 ======================= Grid point 35 (26/104) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.622 ( -4.603 4.603 14.223) 15.642 2.624 ( -5.039 5.039 16.445) 17.922 4.054 ( 0.059 -0.059 -3.598) 3.599 4.583 ( -3.194 3.194 -6.232) 7.697 4.761 ( 1.517 -1.517 -8.388) 8.658 5.200 ( -7.308 7.308 5.818) 11.860 6.054 ( 1.950 -1.950 0.768) 2.863 6.213 ( 2.255 -2.255 2.434) 4.012 6.423 ( 3.449 -3.449 -0.510) 4.904 ======================= Grid point 36 (27/104) ======================= q-point: ( 0.50 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.821 ( -0.752 0.752 9.123) 9.184 2.856 ( -0.847 0.847 11.352) 11.415 3.993 ( -1.248 1.248 -6.703) 6.931 4.557 ( -1.815 1.815 -6.299) 6.801 4.652 ( -0.082 0.082 -6.911) 6.912 5.462 ( -7.326 7.326 6.961) 12.482 5.993 ( 3.232 -3.232 -1.906) 4.952 6.184 ( 2.202 -2.202 1.518) 3.465 6.355 ( 2.659 -2.659 2.259) 4.387 ======================= Grid point 37 (28/104) ======================= q-point: (-0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.842 ( 5.136 -5.136 2.904) 7.823 2.900 ( 5.206 -5.206 5.031) 8.917 3.984 ( -3.499 3.499 -4.316) 6.566 4.553 ( -3.455 3.455 -4.646) 6.743 4.627 ( -3.215 3.215 -3.800) 5.926 5.596 ( 3.073 -3.073 2.617) 5.073 5.907 ( -1.168 1.168 -3.495) 3.866 6.149 ( 1.930 -1.930 0.708) 2.820 6.368 ( 0.416 -0.416 5.667) 5.698 ======================= Grid point 38 (29/104) ======================= q-point: (-0.36 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.662 ( 10.637 -10.637 -2.211) 15.204 2.750 ( 10.222 -10.222 0.512) 14.464 4.035 ( -3.135 3.135 -1.890) 4.820 4.593 ( -4.025 4.025 -4.640) 7.344 4.706 ( -5.797 5.797 -0.916) 8.249 5.414 ( 10.410 -10.410 -0.526) 14.732 5.973 ( -5.068 5.068 -1.761) 7.380 6.114 ( 1.563 -1.563 0.076) 2.212 6.441 ( -0.537 0.537 6.007) 6.055 ======================= Grid point 39 (30/104) ======================= q-point: (-0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.335 ( 14.260 -14.260 -4.482) 20.659 2.473 ( 13.532 -13.532 -1.003) 19.163 4.006 ( 5.776 -5.776 -2.938) 8.680 4.617 ( -3.861 3.861 -5.252) 7.576 4.849 ( -6.608 6.608 0.421) 9.354 5.228 ( 5.190 -5.190 1.915) 7.585 6.058 ( -3.575 3.575 -0.845) 5.126 6.081 ( 1.194 -1.194 -0.324) 1.719 6.513 ( -0.511 0.511 4.098) 4.161 ======================= Grid point 40 (31/104) ======================= q-point: (-0.21 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.936 ( 16.288 -16.288 -3.794) 23.345 2.128 ( 15.787 -15.787 -0.719) 22.338 3.657 ( 19.906 -19.906 -4.735) 28.546 4.700 ( -7.158 7.158 -2.240) 10.368 5.002 ( -6.127 6.127 0.577) 8.685 5.213 ( -0.503 0.503 2.258) 2.367 6.054 ( 0.834 -0.834 -0.399) 1.246 6.114 ( -1.810 1.810 -0.046) 2.560 6.554 ( -0.215 0.215 1.728) 1.755 ======================= Grid point 41 (32/104) ======================= q-point: (-0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 428 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.531 ( 17.090 -17.090 -0.000) 24.169 1.746 ( 17.408 -17.408 -0.000) 24.619 3.074 ( 27.659 -27.659 -0.000) 39.116 4.864 ( -7.968 7.968 0.000) 11.268 5.132 ( -4.929 4.929 0.000) 6.971 5.258 ( -1.770 1.770 0.000) 2.503 6.036 ( 0.419 -0.419 0.000) 0.592 6.137 ( -0.213 0.213 0.000) 0.302 6.566 ( -0.125 0.125 -0.000) 0.177 ======================= Grid point 46 (33/104) ======================= q-point: ( 0.21 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.815 ( 0.000 -0.000 23.568) 23.568 1.815 ( 0.000 -0.000 23.568) 23.568 3.155 ( 0.000 -0.000 40.105) 40.105 4.726 ( -0.000 0.000 -16.954) 16.954 5.041 ( -0.000 0.000 -8.052) 8.052 5.041 ( -0.000 0.000 -8.052) 8.052 6.262 ( 0.000 -0.000 4.532) 4.532 6.262 ( 0.000 -0.000 4.532) 4.532 6.498 ( -0.000 0.000 -1.902) 1.902 ======================= Grid point 47 (34/104) ======================= q-point: ( 0.29 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.095 ( -1.831 1.831 22.378) 22.527 2.105 ( -2.580 2.580 21.787) 22.090 3.651 ( -5.064 5.064 34.046) 34.791 4.521 ( 0.248 -0.248 -17.505) 17.509 4.938 ( 0.411 -0.411 -9.109) 9.127 4.969 ( -2.094 2.094 -9.085) 9.555 6.257 ( 3.995 -3.995 3.705) 6.756 6.301 ( 0.942 -0.942 4.145) 4.353 6.501 ( -1.442 1.442 -1.391) 2.468 ======================= Grid point 48 (35/104) ======================= q-point: ( 0.36 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.404 ( -3.742 3.742 20.667) 21.333 2.414 ( -3.843 3.843 19.314) 20.064 4.043 ( -1.266 1.266 12.776) 12.900 4.385 ( -3.767 3.767 -6.432) 8.352 4.816 ( 0.789 -0.789 -9.935) 9.998 4.939 ( -4.187 4.187 -6.979) 9.152 6.197 ( 4.237 -4.237 3.086) 6.740 6.313 ( 1.849 -1.849 3.440) 4.321 6.506 ( -0.017 0.017 -1.091) 1.091 ======================= Grid point 49 (36/104) ======================= q-point: ( 0.43 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.703 ( -3.541 3.541 16.234) 16.989 2.718 ( -4.124 4.124 17.966) 18.888 3.992 ( 1.040 -1.040 -10.610) 10.712 4.484 ( -1.962 1.962 0.482) 2.817 4.681 ( 0.879 -0.879 -10.233) 10.308 5.061 ( -8.740 8.740 3.146) 12.755 6.144 ( 3.532 -3.532 3.107) 5.883 6.297 ( 2.505 -2.505 2.579) 4.383 6.473 ( 1.751 -1.751 -1.078) 2.700 ======================= Grid point 50 (37/104) ======================= q-point: ( 0.50 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.922 ( -1.065 1.065 12.114) 12.207 2.972 ( -1.701 1.701 13.746) 13.955 3.865 ( -1.265 1.265 -10.709) 10.858 4.470 ( -0.381 0.381 -4.487) 4.519 4.557 ( -0.122 0.122 -9.235) 9.237 5.331 ( -9.280 9.280 5.051) 14.063 6.092 ( 4.469 -4.469 2.310) 6.729 6.260 ( 2.789 -2.789 1.714) 4.300 6.421 ( 1.816 -1.816 0.335) 2.590 ======================= Grid point 51 (38/104) ======================= q-point: (-0.43 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.000 ( 3.933 -3.933 6.512) 8.564 3.074 ( 3.680 -3.680 7.404) 9.050 3.828 ( -4.433 4.433 -6.732) 9.199 4.444 ( -1.919 1.919 -3.748) 4.628 4.500 ( -2.889 2.889 -6.150) 7.383 5.561 ( -6.967 6.967 2.111) 10.076 5.969 ( 7.126 -7.126 -0.457) 10.087 6.213 ( 2.707 -2.707 0.956) 3.945 6.423 ( -0.149 0.149 3.356) 3.363 ======================= Grid point 53 (39/104) ======================= q-point: (-0.36 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.888 ( 9.514 -9.514 1.248) 13.513 2.981 ( 8.641 -8.641 2.113) 12.402 3.900 ( -5.992 5.992 -2.710) 8.897 4.472 ( -3.219 3.219 -2.437) 5.164 4.553 ( -5.869 5.869 -2.435) 8.650 5.622 ( 5.869 -5.869 0.184) 8.302 5.853 ( -1.728 1.728 -1.397) 2.815 6.162 ( 2.369 -2.369 0.378) 3.371 6.482 ( -0.932 0.932 3.887) 4.105 ======================= Grid point 54 (40/104) ======================= q-point: (-0.29 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.622 ( 13.432 -13.432 -1.011) 19.022 2.757 ( 11.798 -11.798 0.148) 16.685 4.003 ( -3.682 3.682 -0.765) 5.263 4.511 ( -2.198 2.198 -2.069) 3.735 4.690 ( -7.186 7.186 -0.403) 10.170 5.409 ( 9.644 -9.644 -0.050) 13.638 5.946 ( -5.248 5.248 -0.568) 7.443 6.115 ( 1.910 -1.910 0.034) 2.702 6.537 ( -0.671 0.671 2.242) 2.435 ======================= Grid point 55 (41/104) ======================= q-point: (-0.21 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 427 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.281 ( 15.596 -15.596 0.000) 22.056 2.463 ( 14.013 -14.013 -0.000) 19.817 3.968 ( 8.061 -8.061 0.000) 11.400 4.554 ( -3.936 3.936 0.000) 5.566 4.853 ( -7.078 7.078 0.000) 10.009 5.252 ( 3.785 -3.785 0.000) 5.353 6.048 ( -3.826 3.826 -0.000) 5.410 6.078 ( 1.408 -1.408 -0.000) 1.992 6.560 ( -0.248 0.248 0.000) 0.351 ======================= Grid point 62 (42/104) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.320 ( 0.000 -0.000 20.961) 20.961 2.320 ( 0.000 -0.000 20.961) 20.961 3.976 ( 0.000 -0.000 30.227) 30.227 4.322 ( -0.000 0.000 -16.382) 16.382 4.833 ( -0.000 0.000 -10.177) 10.177 4.833 ( -0.000 0.000 -10.177) 10.177 6.358 ( 0.000 -0.000 3.779) 3.779 6.358 ( 0.000 -0.000 3.779) 3.779 6.451 ( -0.000 0.000 -2.188) 2.188 ======================= Grid point 63 (43/104) ======================= q-point: ( 0.36 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.570 ( -1.750 1.750 19.230) 19.389 2.571 ( -1.804 1.804 19.541) 19.707 4.050 ( 0.979 -0.979 -14.437) 14.504 4.388 ( -1.531 1.531 20.386) 20.501 4.709 ( 0.307 -0.307 -10.954) 10.963 4.758 ( -3.888 3.888 -8.030) 9.732 6.324 ( 4.056 -4.056 2.035) 6.087 6.385 ( 1.112 -1.112 3.130) 3.502 6.473 ( -1.797 1.797 -0.940) 2.710 ======================= Grid point 64 (44/104) ======================= q-point: ( 0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.825 ( -2.367 2.367 16.780) 17.111 2.838 ( -3.017 3.017 17.410) 17.925 3.856 ( 0.382 -0.382 -15.233) 15.242 4.491 ( 1.283 -1.283 -0.832) 1.995 4.573 ( 0.469 -0.469 -11.229) 11.248 4.920 ( -8.158 8.158 8.552) 14.362 6.262 ( 3.526 -3.526 2.639) 5.642 6.379 ( 2.125 -2.125 2.344) 3.811 6.479 ( 0.143 -0.143 -1.356) 1.371 ======================= Grid point 65 (45/104) ======================= q-point: ( 0.50 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.042 ( -1.260 1.260 13.325) 13.444 3.083 ( -2.365 2.365 13.902) 14.299 3.705 ( -1.049 1.049 -12.128) 12.219 4.424 ( 0.553 -0.553 -5.220) 5.279 4.443 ( -0.061 0.061 -10.327) 10.327 5.197 ( -7.658 7.658 6.772) 12.772 6.222 ( 3.610 -3.610 3.593) 6.244 6.344 ( 2.822 -2.822 1.553) 4.282 6.445 ( 0.964 -0.964 -1.456) 1.994 ======================= Grid point 66 (46/104) ======================= q-point: ( 0.57 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.158 ( 2.354 -2.354 8.135) 8.790 3.224 ( 1.709 -1.709 7.922) 8.283 3.649 ( -4.085 4.085 -7.108) 9.159 4.364 ( -2.229 2.229 -7.133) 7.798 4.374 ( -0.889 0.889 -3.666) 3.875 5.414 ( -7.186 7.186 2.288) 10.417 6.141 ( 6.726 -6.726 1.639) 9.652 6.290 ( 3.089 -3.089 0.857) 4.452 6.436 ( -0.819 0.819 0.840) 1.431 ======================= Grid point 67 (47/104) ======================= q-point: (-0.36 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.106 ( 7.394 -7.394 2.509) 10.753 3.180 ( 6.539 -6.539 2.017) 9.465 3.725 ( -6.557 6.557 -2.151) 9.519 4.386 ( -2.550 2.550 -1.340) 3.847 4.395 ( -5.268 5.268 -2.598) 7.890 5.582 ( -6.231 6.231 0.242) 8.815 5.964 ( 8.915 -8.915 -0.079) 12.608 6.227 ( 2.947 -2.947 0.321) 4.180 6.484 ( -1.647 1.647 1.571) 2.810 ======================= Grid point 68 (48/104) ======================= q-point: (-0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 428 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.902 ( 11.230 -11.230 0.000) 15.881 3.003 ( 9.595 -9.595 0.000) 13.570 3.869 ( -6.771 6.771 -0.000) 9.576 4.444 ( -2.905 2.905 0.000) 4.108 4.524 ( -6.935 6.935 0.000) 9.807 5.621 ( 6.416 -6.416 0.000) 9.073 5.838 ( -1.780 1.780 0.000) 2.518 6.166 ( 2.512 -2.512 0.000) 3.552 6.528 ( -1.269 1.269 0.000) 1.794 ======================= Grid point 77 (49/104) ======================= q-point: ( 0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.764 ( 0.000 -0.000 18.018) 18.018 2.764 ( 0.000 -0.000 18.018) 18.018 3.867 ( -0.000 0.000 -17.083) 17.083 4.585 ( -0.000 0.000 -11.461) 11.461 4.585 ( -0.000 0.000 -11.461) 11.461 4.659 ( 0.000 -0.000 23.840) 23.840 6.398 ( -0.000 0.000 -2.477) 2.477 6.430 ( 0.000 -0.000 2.560) 2.560 6.430 ( 0.000 -0.000 2.560) 2.560 ======================= Grid point 78 (50/104) ======================= q-point: ( 0.43 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.971 ( -1.152 1.152 15.748) 15.832 2.975 ( -1.545 1.545 15.797) 15.948 3.687 ( -0.094 0.094 -14.318) 14.319 4.451 ( 0.370 -0.370 -9.733) 9.747 4.453 ( 0.218 -0.218 -11.241) 11.245 4.938 ( -3.161 3.161 16.494) 17.089 6.344 ( 1.970 -1.970 -0.203) 2.793 6.442 ( 1.220 -1.220 1.863) 2.540 6.463 ( -0.359 0.359 0.083) 0.515 ======================= Grid point 79 (51/104) ======================= q-point: ( 0.50 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.160 ( -1.223 1.223 12.095) 12.218 3.179 ( -2.174 2.174 12.088) 12.473 3.556 ( -0.702 0.702 -10.151) 10.200 4.328 ( 0.084 -0.084 -9.610) 9.611 4.354 ( -0.501 0.501 -7.427) 7.461 5.159 ( -3.563 3.563 8.767) 10.111 6.319 ( 1.406 -1.406 2.381) 3.102 6.418 ( 2.282 -2.282 1.151) 3.426 6.444 ( 1.089 -1.089 -1.765) 2.343 ======================= Grid point 80 (52/104) ======================= q-point: ( 0.57 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.278 ( 0.626 -0.626 6.297) 6.359 3.324 ( -0.343 0.343 6.598) 6.615 3.498 ( -2.590 2.590 -5.520) 6.625 4.250 ( -1.206 1.206 -5.426) 5.687 4.310 ( -1.182 1.182 -3.441) 3.825 5.309 ( -4.434 4.434 2.624) 6.797 6.296 ( 4.696 -4.696 2.431) 7.072 6.367 ( 2.970 -2.970 0.510) 4.231 6.409 ( -1.060 1.060 -1.449) 2.085 ======================= Grid point 81 (53/104) ======================= q-point: (-0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 427 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.258 ( 4.197 -4.197 -0.000) 5.936 3.313 ( 3.888 -3.888 -0.000) 5.498 3.570 ( -5.701 5.701 0.000) 8.063 4.274 ( -3.596 3.596 0.000) 5.086 4.327 ( -1.850 1.850 0.000) 2.616 5.439 ( -6.036 6.036 0.000) 8.536 6.160 ( 7.787 -7.787 0.000) 11.013 6.299 ( 3.184 -3.184 0.000) 4.503 6.448 ( -2.130 2.130 0.000) 3.013 ======================= Grid point 92 (54/104) ======================= q-point: ( 0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.122 ( 0.000 -0.000 12.880) 12.880 3.122 ( 0.000 -0.000 12.880) 12.880 3.542 ( -0.000 0.000 -10.648) 10.648 4.334 ( -0.000 0.000 -9.851) 9.851 4.334 ( -0.000 0.000 -9.851) 9.851 5.085 ( 0.000 -0.000 13.249) 13.249 6.344 ( -0.000 0.000 -2.073) 2.073 6.474 ( 0.000 -0.000 1.254) 1.254 6.474 ( 0.000 -0.000 1.254) 1.254 ======================= Grid point 93 (55/104) ======================= q-point: ( 0.50 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.251 ( -0.804 0.804 7.599) 7.684 3.255 ( -1.191 1.191 7.591) 7.776 3.453 ( -0.338 0.338 -5.654) 5.675 4.238 ( 0.145 -0.145 -6.191) 6.194 4.253 ( -1.045 1.045 -5.848) 6.032 5.206 ( -0.623 0.623 6.244) 6.306 6.331 ( -0.524 0.524 -0.536) 0.914 6.468 ( 1.391 -1.391 0.196) 1.977 6.470 ( 1.273 -1.273 0.609) 1.900 ======================= Grid point 94 (56/104) ======================= q-point: (-0.43 -0.57 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 428 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.315 ( -0.673 0.673 0.000) 0.952 3.339 ( -2.075 2.075 0.000) 2.934 3.427 ( -0.464 0.464 0.000) 0.656 4.201 ( -0.197 0.197 -0.000) 0.278 4.253 ( -1.693 1.693 0.000) 2.395 5.262 ( -1.635 1.635 0.000) 2.312 6.357 ( -1.622 1.622 -0.000) 2.294 6.413 ( 3.445 -3.445 0.000) 4.872 6.431 ( 2.332 -2.332 0.000) 3.297 ======================= Grid point 110 (57/104) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.287 ( -0.000 0.000 -0.000) 0.000 3.287 ( -0.000 0.000 -0.000) 0.000 3.416 ( 0.000 -0.000 0.000) 0.000 4.203 ( 0.000 -0.000 0.000) 0.000 4.203 ( 0.000 -0.000 0.000) 0.000 5.239 ( 0.000 -0.000 0.000) 0.000 6.318 ( 0.000 -0.000 0.000) 0.000 6.488 ( 0.000 -0.000 0.000) 0.000 6.488 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 236 (58/104) ======================= q-point: ( 0.21 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.270 ( -0.000 4.853 25.134) 25.599 1.400 ( -0.000 12.089 22.901) 25.896 2.481 ( -0.000 22.709 38.163) 44.409 5.004 ( 0.000 -4.487 -10.822) 11.715 5.194 ( 0.000 -0.832 -5.978) 6.035 5.244 ( -0.000 2.639 -5.370) 5.983 6.086 ( 0.000 -4.407 3.778) 5.805 6.151 ( -0.000 -0.676 3.286) 3.355 6.558 ( -0.000 0.924 -1.132) 1.461 ======================= Grid point 237 (59/104) ======================= q-point: ( 0.29 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.648 ( -4.842 8.239 22.510) 24.454 1.795 ( -1.036 12.938 20.508) 24.270 3.180 ( -7.599 20.627 31.315) 38.260 4.828 ( -1.222 -4.139 -12.221) 12.960 5.097 ( 0.965 -2.159 -6.976) 7.366 5.201 ( 1.257 1.640 -5.304) 5.692 6.074 ( 0.666 -3.159 2.626) 4.162 6.168 ( 0.328 -2.210 3.099) 3.821 6.552 ( 0.814 0.450 -0.828) 1.245 ======================= Grid point 238 (60/104) ======================= q-point: ( 0.36 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.057 ( -6.717 9.527 19.500) 22.719 2.176 ( -2.159 12.240 17.932) 21.818 3.772 ( -7.593 13.492 20.481) 25.674 4.680 ( -3.540 -1.737 -11.257) 11.927 4.969 ( 1.065 -3.654 -7.470) 8.383 5.147 ( 2.423 2.235 -2.833) 4.347 6.061 ( 0.474 -1.336 0.670) 1.568 6.166 ( 0.006 -3.816 3.012) 4.862 6.523 ( 2.829 -0.447 -0.804) 2.975 ======================= Grid point 239 (61/104) ======================= q-point: ( 0.43 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.438 ( -5.908 8.533 15.900) 18.988 2.516 ( -2.001 10.176 14.861) 18.122 4.049 ( -2.345 1.918 2.990) 4.256 4.635 ( -5.828 0.790 -7.079) 9.203 4.827 ( 0.577 -4.469 -7.444) 8.702 5.190 ( -0.107 8.023 4.957) 9.432 6.042 ( -0.299 -1.442 -1.611) 2.183 6.155 ( -0.084 -4.111 3.142) 5.175 6.458 ( 5.227 -1.145 -0.786) 5.409 ======================= Grid point 240 (62/104) ======================= q-point: ( 0.50 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.720 ( -2.201 5.176 10.779) 12.158 2.770 ( 0.481 6.236 10.935) 12.597 4.039 ( -1.803 -1.384 -4.709) 5.229 4.610 ( -3.687 -0.817 -6.550) 7.561 4.701 ( -1.026 -3.417 -6.423) 7.348 5.417 ( -2.728 10.572 9.124) 14.229 5.987 ( -1.232 -4.169 -4.100) 5.976 6.153 ( 0.669 -2.055 3.309) 3.952 6.373 ( 6.317 -0.960 0.253) 6.394 ======================= Grid point 241 (63/104) ======================= q-point: (-0.43 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 693 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.826 ( 4.068 0.000 4.068) 5.754 2.870 ( 5.578 -0.000 5.578) 7.888 4.009 ( -4.110 0.000 -4.110) 5.813 4.584 ( -4.635 0.000 -4.635) 6.555 4.647 ( -3.876 0.000 -3.876) 5.481 5.579 ( 3.505 -0.000 3.505) 4.957 5.922 ( -3.841 0.000 -3.841) 5.431 6.159 ( 2.323 0.000 2.323) 3.285 6.327 ( 3.591 0.000 3.591) 5.078 ======================= Grid point 252 (64/104) ======================= q-point: ( 0.29 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.832 ( -0.000 2.613 23.845) 23.988 1.912 ( -0.000 8.181 21.992) 23.464 3.323 ( -0.000 13.363 35.205) 37.656 4.700 ( 0.000 -2.118 -15.647) 15.789 5.033 ( 0.000 -0.949 -8.160) 8.215 5.090 ( -0.000 3.685 -8.023) 8.829 6.176 ( 0.000 -5.790 3.813) 6.932 6.239 ( 0.000 -2.127 4.238) 4.742 6.531 ( -0.000 1.780 -1.190) 2.142 ======================= Grid point 253 (65/104) ======================= q-point: ( 0.36 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.156 ( -3.292 5.059 21.707) 22.531 2.253 ( -0.755 9.168 19.681) 21.725 3.834 ( -3.489 9.392 24.553) 26.518 4.517 ( -1.413 0.102 -13.978) 14.049 4.915 ( 0.432 -2.010 -8.983) 9.216 5.052 ( -0.526 5.098 -7.167) 8.811 6.136 ( 1.496 -5.487 2.691) 6.291 6.252 ( 0.323 -3.474 3.975) 5.289 6.532 ( 0.922 0.970 -0.938) 1.634 ======================= Grid point 254 (66/104) ======================= q-point: ( 0.43 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.495 ( -4.365 5.855 18.543) 19.929 2.576 ( -1.086 8.564 17.165) 19.213 4.047 ( -0.470 -1.005 -0.369) 1.169 4.485 ( -4.373 3.912 -2.654) 6.440 4.777 ( 0.216 -3.045 -9.511) 9.989 5.098 ( -2.265 10.044 -0.236) 10.299 6.087 ( 0.967 -5.150 1.604) 5.480 6.245 ( 0.848 -3.908 3.677) 5.433 6.504 ( 2.984 -0.202 -0.973) 3.145 ======================= Grid point 255 (67/104) ======================= q-point: ( 0.50 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.782 ( -2.271 4.293 14.029) 14.846 2.847 ( -0.060 6.019 14.106) 15.337 3.960 ( -1.479 -1.722 -9.167) 9.444 4.513 ( -2.001 0.496 -4.150) 4.634 4.637 ( -1.061 -3.089 -9.113) 9.680 5.321 ( -4.622 13.450 5.878) 15.389 6.025 ( 0.136 -7.072 0.197) 7.076 6.235 ( 1.771 -2.462 3.757) 4.828 6.443 ( 4.450 -0.823 -0.576) 4.562 ======================= Grid point 256 (68/104) ======================= q-point: ( 0.57 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.935 ( 2.969 0.230 8.130) 8.658 3.005 ( 3.840 0.868 9.188) 9.995 3.887 ( -4.714 0.554 -7.754) 9.092 4.487 ( -2.132 0.941 -4.334) 4.921 4.545 ( -3.804 -0.932 -6.843) 7.884 5.571 ( -2.983 10.472 4.235) 11.684 5.916 ( 0.382 -9.313 -2.039) 9.541 6.229 ( 3.958 -0.359 2.929) 4.937 6.397 ( 2.460 -0.417 2.041) 3.224 ======================= Grid point 257 (69/104) ======================= q-point: (-0.36 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.893 ( 9.357 -5.181 1.983) 10.878 2.975 ( 9.372 -5.056 3.355) 11.164 3.911 ( -7.418 2.783 -3.964) 8.859 4.498 ( -3.534 2.039 -2.830) 4.965 4.561 ( -7.148 2.933 -3.447) 8.460 5.610 ( 6.230 -8.720 -0.035) 10.718 5.860 ( -4.207 4.367 -1.803) 6.326 6.198 ( 5.244 0.742 1.090) 5.407 6.431 ( -0.364 0.420 4.799) 4.831 ======================= Grid point 258 (70/104) ======================= q-point: (-0.29 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.670 ( 14.609 -9.179 -1.879) 17.355 2.779 ( 13.334 -9.094 0.262) 16.142 4.001 ( -5.912 3.096 -1.322) 6.803 4.526 ( -3.523 0.586 -3.194) 4.791 4.678 ( -8.538 5.257 -0.817) 10.060 5.375 ( 7.057 -13.257 -1.050) 15.055 5.962 ( -3.491 5.904 -0.833) 6.909 6.165 ( 4.906 2.344 0.390) 5.452 6.497 ( -0.881 0.412 4.124) 4.238 ======================= Grid point 259 (71/104) ======================= q-point: (-0.21 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.339 ( 18.311 -10.834 -2.404) 21.412 2.492 ( 16.069 -11.422 -0.376) 19.719 4.000 ( 7.692 -4.090 -1.421) 8.827 4.528 ( -6.252 -0.536 -2.720) 6.839 4.834 ( -8.480 5.205 0.124) 9.951 5.200 ( 0.246 -8.070 0.457) 8.086 6.038 ( -1.478 3.207 -0.061) 3.532 6.153 ( 4.276 4.502 -0.022) 6.209 6.544 ( -0.691 -0.111 2.001) 2.120 ======================= Grid point 260 (72/104) ======================= q-point: (-0.14 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.977 ( 20.959 -10.392 0.000) 23.394 2.157 ( 18.324 -12.669 0.000) 22.277 3.676 ( 24.119 -15.950 0.000) 28.915 4.638 ( -11.610 3.245 -0.000) 12.055 4.981 ( -7.947 3.918 -0.000) 8.860 5.176 ( -4.930 -3.484 0.000) 6.037 6.069 ( 1.453 2.660 -0.000) 3.031 6.165 ( 3.004 4.307 -0.000) 5.251 6.557 ( -0.580 -0.576 0.000) 0.818 ======================= Grid point 267 (73/104) ======================= q-point: ( 0.36 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.342 ( -0.000 2.291 21.050) 21.174 2.390 ( -0.000 5.868 20.003) 20.846 4.020 ( -0.000 2.646 21.122) 21.287 4.342 ( 0.000 2.306 -11.017) 11.256 4.825 ( 0.000 -0.898 -10.089) 10.129 4.892 ( -0.000 5.245 -8.841) 10.280 6.251 ( 0.000 -6.694 2.770) 7.245 6.333 ( 0.000 -2.290 3.826) 4.459 6.504 ( -0.000 2.348 -1.111) 2.598 ======================= Grid point 268 (74/104) ======================= q-point: ( 0.43 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.619 ( -2.251 3.600 18.965) 19.434 2.680 ( -0.589 6.543 17.759) 18.935 4.007 ( 0.291 -2.724 -12.058) 12.366 4.438 ( -1.452 2.315 7.524) 8.005 4.691 ( 0.195 -1.771 -10.587) 10.736 4.933 ( -2.731 11.479 -0.683) 11.819 6.194 ( 1.021 -6.815 2.463) 7.318 6.337 ( 0.948 -3.056 3.323) 4.613 6.508 ( 0.956 1.062 -1.199) 1.865 ======================= Grid point 269 (75/104) ======================= q-point: ( 0.50 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.885 ( -1.853 3.443 15.701) 16.181 2.944 ( -0.700 5.428 14.956) 15.926 3.836 ( -1.066 -1.417 -13.003) 13.123 4.462 ( -0.562 -0.955 -4.042) 4.191 4.551 ( -0.069 -2.109 -9.235) 9.473 5.172 ( -4.684 13.675 5.997) 15.649 6.133 ( 0.343 -7.938 2.441) 8.312 6.324 ( 1.988 -2.232 3.162) 4.351 6.477 ( 2.639 -0.069 -1.364) 2.972 ======================= Grid point 270 (76/104) ======================= q-point: ( 0.57 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.066 ( 1.929 0.858 10.838) 11.042 3.135 ( 1.506 1.785 10.627) 10.881 3.726 ( -4.019 0.707 -9.809) 10.624 4.393 ( -3.304 -0.727 -7.873) 8.569 4.456 ( -0.019 -0.165 -4.866) 4.869 5.429 ( -4.285 12.462 3.362) 13.600 6.044 ( 0.573 -11.222 1.229) 11.303 6.315 ( 4.302 -0.181 2.905) 5.194 6.435 ( 1.643 -0.118 -0.017) 1.647 ======================= Grid point 271 (77/104) ======================= q-point: (-0.36 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.084 ( 7.645 -4.126 4.805) 9.927 3.162 ( 6.854 -3.623 4.316) 8.873 3.736 ( -7.896 3.248 -4.712) 9.752 4.386 ( -6.777 2.536 -4.617) 8.584 4.435 ( -1.737 1.729 -2.388) 3.422 5.622 ( -2.449 10.097 0.825) 10.423 5.890 ( 2.013 -13.205 -0.537) 13.368 6.272 ( 6.494 0.305 0.934) 6.568 6.457 ( -1.142 0.907 2.649) 3.023 ======================= Grid point 272 (78/104) ======================= q-point: (-0.29 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.921 ( 12.572 -8.565 0.550) 15.222 3.020 ( 11.039 -7.410 0.813) 13.320 3.848 ( -9.306 4.376 -1.390) 10.377 4.455 ( -2.132 2.814 -0.943) 3.654 4.504 ( -9.362 4.605 -1.351) 10.520 5.602 ( 6.898 -12.010 -0.312) 13.854 5.834 ( -4.185 5.728 -0.570) 7.117 6.213 ( 6.020 1.018 0.307) 6.114 6.513 ( -1.449 0.845 2.027) 2.631 ======================= Grid point 273 (79/104) ======================= q-point: (-0.21 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.647 ( 15.960 -10.691 0.000) 19.210 2.782 ( 13.882 -9.800 0.000) 16.993 3.985 ( -6.265 3.656 -0.000) 7.254 4.486 ( -1.729 -0.132 0.000) 1.734 4.668 ( -9.313 5.898 -0.000) 11.024 5.364 ( 5.903 -13.650 0.000) 14.872 5.952 ( -3.435 6.347 -0.000) 7.217 6.169 ( 5.379 2.505 -0.000) 5.934 6.546 ( -1.048 0.245 -0.000) 1.077 ======================= Grid point 282 (80/104) ======================= q-point: ( 0.43 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.785 ( -0.000 2.022 17.998) 18.112 2.814 ( -0.000 4.199 17.167) 17.673 3.859 ( 0.000 -0.868 -16.126) 16.150 4.504 ( 0.000 -3.388 -1.573) 3.736 4.587 ( 0.000 -0.250 -10.069) 10.072 4.820 ( -0.000 10.630 10.163) 14.707 6.301 ( 0.000 -5.972 1.614) 6.186 6.405 ( 0.000 -2.144 2.345) 3.177 6.482 ( -0.000 1.961 -0.784) 2.112 ======================= Grid point 283 (81/104) ======================= q-point: ( 0.50 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.013 ( -0.961 2.724 15.596) 15.861 3.046 ( -0.796 4.195 14.078) 14.712 3.685 ( -0.524 -0.423 -13.197) 13.214 4.392 ( -1.238 -2.967 -10.123) 10.622 4.483 ( 1.446 0.766 -7.184) 7.368 5.082 ( -2.538 9.574 10.049) 14.110 6.251 ( 0.241 -6.576 2.642) 7.091 6.393 ( 0.887 -2.147 1.312) 2.667 6.480 ( 1.425 0.710 -1.072) 1.919 ======================= Grid point 284 (82/104) ======================= q-point: ( 0.57 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.195 ( 1.077 1.748 10.913) 11.104 3.235 ( -0.559 2.378 10.325) 10.610 3.573 ( -2.247 0.632 -9.063) 9.359 4.269 ( -3.837 -2.841 -9.555) 10.681 4.412 ( 2.045 2.083 -4.421) 5.297 5.302 ( -2.927 9.454 4.456) 10.854 6.191 ( 0.033 -9.923 2.378) 10.204 6.383 ( 1.786 0.119 1.840) 2.567 6.444 ( 2.574 0.245 -1.381) 2.932 ======================= Grid point 285 (83/104) ======================= q-point: (-0.36 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.252 ( 5.403 -1.777 4.730) 7.397 3.303 ( 4.004 -2.144 3.686) 5.850 3.569 ( -6.351 3.099 -3.361) 7.825 4.230 ( -7.689 -0.183 -4.676) 9.001 4.387 ( 1.286 2.967 -1.628) 3.620 5.475 ( -3.032 10.271 0.918) 10.748 6.068 ( 1.351 -13.274 0.626) 13.358 6.354 ( 6.551 0.108 0.633) 6.582 6.444 ( -1.605 1.671 0.563) 2.384 ======================= Grid point 287 (84/104) ======================= q-point: (-0.29 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.141 ( 9.829 -6.126 0.000) 11.582 3.206 ( 7.904 -5.270 0.000) 9.499 3.684 ( -8.929 4.117 -0.000) 9.833 4.327 ( -9.417 3.560 -0.000) 10.068 4.410 ( -0.769 2.946 -0.000) 3.045 5.629 ( -2.155 9.825 -0.000) 10.059 5.884 ( 2.659 -14.397 0.000) 14.640 6.281 ( 6.773 0.301 -0.000) 6.779 6.491 ( -1.909 1.552 -0.000) 2.460 ======================= Grid point 298 (85/104) ======================= q-point: ( 0.50 0.43 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.146 ( -0.000 2.048 12.975) 13.136 3.151 ( -0.000 2.404 12.026) 12.264 3.547 ( 0.000 0.337 -10.321) 10.326 4.298 ( 0.000 -2.865 -10.069) 10.469 4.377 ( -0.000 3.219 -8.320) 8.921 5.121 ( -0.000 3.514 10.827) 11.383 6.327 ( 0.000 -2.134 0.798) 2.279 6.428 ( 0.000 -3.272 -0.243) 3.281 6.480 ( -0.000 0.453 0.608) 0.758 ======================= Grid point 299 (86/104) ======================= q-point: ( 0.57 0.43 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.279 ( -0.461 1.710 6.204) 6.452 3.307 ( -0.432 2.906 8.302) 8.806 3.465 ( -0.491 0.648 -5.616) 5.675 4.174 ( -2.556 -3.955 -6.757) 8.236 4.343 ( 1.438 4.725 -4.010) 6.362 5.254 ( -0.923 4.406 4.119) 6.102 6.315 ( -0.220 -6.129 2.782) 6.735 6.382 ( -0.452 -0.751 -1.957) 2.144 6.472 ( 2.742 0.109 0.197) 2.751 ======================= Grid point 300 (87/104) ======================= q-point: (-0.36 -0.57 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.328 ( 1.388 0.624 -0.000) 1.522 3.376 ( 1.837 0.210 -0.000) 1.849 3.459 ( -3.068 2.406 -0.000) 3.899 4.139 ( -5.934 -3.142 0.000) 6.714 4.355 ( 2.120 4.403 -0.000) 4.887 5.354 ( -1.895 7.225 -0.000) 7.470 6.222 ( 0.361 -11.284 0.000) 11.290 6.403 ( -1.585 2.206 -0.000) 2.716 6.427 ( 5.306 0.015 -0.000) 5.306 ======================= Grid point 315 (88/104) ======================= q-point: (-0.43 -0.50 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 399 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.296 ( -0.000 0.870 0.000) 0.870 3.322 ( -0.000 2.905 0.000) 2.905 3.423 ( -0.000 0.511 0.000) 0.511 4.162 ( 0.000 -3.464 0.000) 3.464 4.267 ( -0.000 5.032 0.000) 5.032 5.248 ( -0.000 1.248 0.000) 1.248 6.337 ( -0.000 1.617 0.000) 1.617 6.420 ( 0.000 -5.903 0.000) 5.903 6.489 ( -0.000 0.110 0.000) 0.110 ======================= Grid point 476 (89/104) ======================= q-point: ( 0.43 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.443 ( -0.000 6.839 19.662) 20.818 2.565 ( -0.000 9.053 17.470) 19.676 4.040 ( 0.000 -1.043 1.881) 2.151 4.429 ( -0.000 4.337 -1.575) 4.614 4.779 ( 0.000 -3.474 -9.925) 10.516 5.075 ( -0.000 10.843 -2.603) 11.151 6.097 ( 0.000 -6.558 1.313) 6.688 6.255 ( 0.000 -4.246 4.371) 6.094 6.539 ( -0.000 0.832 -1.009) 1.308 ======================= Grid point 477 (90/104) ======================= q-point: ( 0.50 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.739 ( -1.149 6.972 16.713) 18.145 2.847 ( -0.033 7.742 14.875) 16.769 3.935 ( -0.625 -3.465 -10.687) 11.252 4.475 ( -1.017 0.693 -0.676) 1.404 4.618 ( -0.464 -4.611 -10.331) 11.323 5.254 ( -1.398 15.954 4.454) 16.623 6.022 ( -0.187 -8.437 0.128) 8.440 6.261 ( 0.586 -3.086 4.901) 5.821 6.521 ( 1.929 0.116 -1.289) 2.323 ======================= Grid point 478 (91/104) ======================= q-point: ( 0.57 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 1376 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.980 ( 1.103 4.723 12.582) 13.484 3.065 ( 1.406 4.916 11.363) 12.460 3.795 ( -2.915 -2.149 -10.626) 11.226 4.447 ( -1.900 -0.909 -7.541) 7.829 4.478 ( -1.473 -3.626 -4.981) 6.335 5.514 ( -1.776 15.555 4.618) 16.323 5.911 ( -0.512 -10.944 -0.969) 10.999 6.287 ( 1.243 -1.079 5.505) 5.746 6.473 ( 3.320 -0.411 -1.243) 3.568 ======================= Grid point 479 (92/104) ======================= q-point: (-0.36 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 693 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.077 ( 6.712 0.000 6.712) 9.492 3.156 ( 6.078 0.000 6.078) 8.595 3.734 ( -7.100 0.000 -7.100) 10.041 4.390 ( -7.080 0.000 -7.080) 10.012 4.447 ( -1.351 0.000 -1.351) 1.911 5.698 ( 1.946 -0.000 1.946) 2.752 5.790 ( -2.048 0.000 -2.048) 2.896 6.314 ( 3.906 0.000 3.906) 5.524 6.434 ( 1.106 -0.000 1.106) 1.564 ======================= Grid point 492 (93/104) ======================= q-point: ( 0.50 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.860 ( -0.000 4.638 17.111) 17.728 2.937 ( -0.000 6.176 14.902) 16.131 3.823 ( 0.000 -2.277 -13.773) 13.960 4.452 ( 0.000 -1.345 -4.824) 5.008 4.553 ( 0.000 -2.965 -7.664) 8.218 5.119 ( -0.000 15.388 6.240) 16.605 6.135 ( 0.000 -8.790 2.044) 9.024 6.346 ( 0.000 -2.626 3.333) 4.244 6.511 ( -0.000 0.699 -1.388) 1.554 ======================= Grid point 493 (94/104) ======================= q-point: ( 0.57 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.092 ( 0.484 4.131 14.253) 14.848 3.148 ( 0.017 4.477 11.243) 12.101 3.664 ( -1.359 -1.432 -11.324) 11.495 4.329 ( -1.717 -2.667 -11.645) 12.069 4.470 ( 0.582 -1.620 -2.731) 3.228 5.366 ( -1.323 14.949 4.499) 15.667 6.043 ( -0.231 -11.475 1.575) 11.585 6.362 ( 0.573 -0.667 3.651) 3.756 6.488 ( 1.846 -0.042 -1.444) 2.344 ======================= Grid point 494 (95/104) ======================= q-point: ( 0.64 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.230 ( 4.971 1.033 8.880) 10.229 3.273 ( 2.725 0.818 6.648) 7.231 3.581 ( -4.838 0.153 -7.090) 8.585 4.224 ( -6.222 -0.984 -9.110) 11.076 4.432 ( 0.568 0.060 -1.185) 1.316 5.579 ( -1.160 14.245 1.433) 14.363 5.911 ( 0.211 -14.127 0.552) 14.139 6.393 ( 2.511 0.424 3.309) 4.176 6.447 ( 1.277 0.040 -0.682) 1.448 ======================= Grid point 495 (96/104) ======================= q-point: (-0.29 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.188 ( 10.858 -3.862 2.714) 11.840 3.238 ( 7.776 -3.405 1.408) 8.605 3.625 ( -9.261 1.949 -2.266) 9.731 4.265 ( -10.905 2.768 -3.220) 11.702 4.432 ( -0.344 1.498 -0.224) 1.553 5.719 ( 3.521 -10.095 0.281) 10.695 5.762 ( -2.161 7.306 -0.540) 7.638 6.356 ( 5.787 0.069 0.413) 5.802 6.476 ( -1.632 1.015 1.571) 2.482 ======================= Grid point 496 (97/104) ======================= q-point: (-0.21 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.991 ( 14.380 -6.616 0.000) 15.829 3.078 ( 11.735 -6.047 0.000) 13.202 3.762 ( -11.481 2.983 -0.000) 11.862 4.419 ( -10.837 2.753 -0.000) 11.181 4.466 ( -2.075 3.426 -0.000) 4.005 5.493 ( 4.825 -16.881 0.000) 17.557 5.904 ( -0.766 11.109 -0.000) 11.135 6.300 ( 5.657 1.385 -0.000) 5.823 6.514 ( -1.644 0.453 -0.000) 1.705 ======================= Grid point 507 (98/104) ======================= q-point: ( 0.57 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.210 ( 0.000 3.416 12.383) 12.846 3.221 ( -0.000 3.496 10.333) 10.908 3.548 ( 0.000 -0.370 -9.222) 9.229 4.221 ( 0.000 -3.592 -11.176) 11.739 4.439 ( -0.000 1.467 -4.224) 4.471 5.271 ( -0.000 10.092 5.507) 11.497 6.189 ( -0.000 -9.951 2.477) 10.255 6.391 ( 0.000 0.052 0.327) 0.331 6.488 ( 0.000 0.122 -0.306) 0.329 ======================= Grid point 508 (99/104) ======================= q-point: ( 0.64 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.324 ( 0.551 2.052 4.596) 5.063 3.369 ( 2.161 2.224 7.769) 8.365 3.475 ( -1.662 0.105 -4.469) 4.770 4.087 ( -3.901 -3.151 -7.675) 9.168 4.419 ( 1.004 1.614 -1.419) 2.372 5.436 ( -0.717 11.618 1.526) 11.740 6.078 ( 0.044 -13.049 1.098) 13.095 6.411 ( -0.628 1.731 0.561) 1.925 6.470 ( 2.565 -0.371 0.019) 2.592 ======================= Grid point 509 (100/104) ======================= q-point: (-0.29 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.335 ( 4.961 -0.433 0.000) 4.980 3.354 ( 6.683 -1.901 0.000) 6.948 3.505 ( -5.869 1.295 -0.000) 6.010 4.103 ( -9.288 0.377 -0.000) 9.296 4.418 ( 0.888 1.428 -0.000) 1.682 5.593 ( -0.884 13.183 -0.000) 13.213 5.920 ( 0.751 -14.981 0.000) 15.000 6.420 ( 4.301 -0.478 0.000) 4.327 6.451 ( -1.021 1.770 -0.000) 2.043 ======================= Grid point 522 (101/104) ======================= q-point: (-0.36 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 399 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.327 ( -0.000 1.838 0.000) 1.838 3.402 ( -0.000 3.699 0.000) 3.699 3.434 ( -0.000 0.343 0.000) 0.343 4.063 ( 0.000 -4.714 0.000) 4.714 4.383 ( -0.000 4.025 0.000) 4.025 5.335 ( -0.000 7.339 0.000) 7.339 6.224 ( 0.000 -11.193 0.000) 11.193 6.383 ( -0.000 2.242 0.000) 2.242 6.490 ( 0.000 -0.155 0.000) 0.155 ======================= Grid point 713 (102/104) ======================= q-point: ( 0.64 0.43 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.290 ( 0.000 3.248 8.195) 8.815 3.299 ( -0.000 3.045 10.625) 11.053 3.530 ( 0.000 -1.108 -7.952) 8.029 4.146 ( 0.000 -2.899 -11.714) 12.068 4.441 ( -0.000 -0.775 -0.814) 1.124 5.567 ( 0.000 15.166 1.736) 15.265 5.912 ( -0.000 -13.811 1.020) 13.849 6.404 ( 0.000 0.816 3.007) 3.116 6.481 ( 0.000 -0.792 -0.861) 1.170 ======================= Grid point 714 (103/104) ======================= q-point: (-0.29 0.43 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 693 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.353 ( 2.415 0.000 2.415) 3.416 3.396 ( 5.931 0.000 5.931) 8.388 3.473 ( -3.291 0.000 -3.291) 4.654 4.049 ( -6.553 0.000 -6.553) 9.267 4.432 ( 0.117 0.000 0.117) 0.165 5.727 ( -0.696 -0.000 -0.696) 0.985 5.775 ( 1.171 0.000 1.171) 1.656 6.438 ( 0.200 -0.000 0.200) 0.282 6.459 ( 1.309 0.000 1.309) 1.851 ======================= Grid point 729 (104/104) ======================= q-point: (-0.29 -0.50 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 3.34e-04 3.09e-04 Number of triplets: 399 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.370 ( -0.000 1.500 0.000) 1.500 3.435 ( 0.000 -0.268 0.000) 0.268 3.469 ( -0.000 1.755 0.000) 1.755 3.976 ( 0.000 -2.339 0.000) 2.339 4.431 ( -0.000 0.603 0.000) 0.603 5.584 ( -0.000 13.690 0.000) 13.690 5.927 ( 0.000 -14.396 0.000) 14.396 6.428 ( -0.000 1.448 0.000) 1.448 6.481 ( 0.000 -0.540 0.000) 0.540 =================== 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 3/24696 10.0 1501.535 1501.535 1501.535 -0.000 -0.000 -0.000 3/24696 20.0 1007.835 1007.835 1007.835 -0.000 -0.000 0.000 3/24696 30.0 476.438 476.438 476.438 -0.000 -0.000 0.000 3/24696 40.0 238.920 238.920 238.920 -0.000 -0.000 0.000 3/24696 50.0 144.497 144.497 144.497 -0.000 -0.000 0.000 3/24696 60.0 100.869 100.869 100.869 -0.000 -0.000 0.000 3/24696 70.0 77.350 77.350 77.350 -0.000 -0.000 0.000 3/24696 80.0 63.045 63.045 63.045 -0.000 -0.000 0.000 3/24696 90.0 53.521 53.521 53.521 -0.000 -0.000 0.000 3/24696 100.0 46.733 46.733 46.733 -0.000 -0.000 0.000 3/24696 110.0 41.639 41.639 41.639 -0.000 -0.000 0.000 3/24696 120.0 37.660 37.660 37.660 -0.000 -0.000 0.000 3/24696 130.0 34.454 34.454 34.454 -0.000 -0.000 0.000 3/24696 140.0 31.807 31.807 31.807 -0.000 -0.000 0.000 3/24696 150.0 29.577 29.577 29.577 -0.000 -0.000 0.000 3/24696 160.0 27.667 27.667 27.667 -0.000 -0.000 0.000 3/24696 170.0 26.011 26.011 26.011 -0.000 -0.000 0.000 3/24696 180.0 24.557 24.557 24.557 -0.000 -0.000 0.000 3/24696 190.0 23.269 23.269 23.269 -0.000 -0.000 0.000 3/24696 200.0 22.118 22.118 22.118 -0.000 -0.000 0.000 3/24696 210.0 21.083 21.083 21.083 -0.000 -0.000 0.000 3/24696 220.0 20.146 20.146 20.146 -0.000 -0.000 0.000 3/24696 230.0 19.294 19.294 19.294 -0.000 -0.000 0.000 3/24696 240.0 18.514 18.514 18.514 -0.000 -0.000 0.000 3/24696 250.0 17.797 17.797 17.797 -0.000 -0.000 0.000 3/24696 260.0 17.137 17.137 17.137 -0.000 -0.000 0.000 3/24696 270.0 16.525 16.525 16.525 -0.000 -0.000 0.000 3/24696 280.0 15.958 15.958 15.958 -0.000 -0.000 0.000 3/24696 290.0 15.429 15.429 15.429 -0.000 -0.000 0.000 3/24696 300.0 14.935 14.935 14.935 -0.000 -0.000 0.000 3/24696 310.0 14.473 14.473 14.473 -0.000 -0.000 0.000 3/24696 320.0 14.040 14.040 14.040 -0.000 -0.000 0.000 3/24696 330.0 13.632 13.632 13.632 -0.000 -0.000 0.000 3/24696 340.0 13.248 13.248 13.248 -0.000 -0.000 0.000 3/24696 350.0 12.886 12.886 12.886 -0.000 -0.000 0.000 3/24696 360.0 12.543 12.543 12.543 -0.000 -0.000 0.000 3/24696 370.0 12.219 12.219 12.219 -0.000 -0.000 0.000 3/24696 380.0 11.911 11.911 11.911 -0.000 -0.000 0.000 3/24696 390.0 11.619 11.619 11.619 -0.000 -0.000 0.000 3/24696 400.0 11.341 11.341 11.341 -0.000 -0.000 0.000 3/24696 410.0 11.076 11.076 11.076 -0.000 -0.000 0.000 3/24696 420.0 10.823 10.823 10.823 -0.000 -0.000 0.000 3/24696 430.0 10.582 10.582 10.582 -0.000 -0.000 0.000 3/24696 440.0 10.352 10.352 10.352 -0.000 -0.000 0.000 3/24696 450.0 10.131 10.131 10.131 -0.000 -0.000 0.000 3/24696 460.0 9.920 9.920 9.920 -0.000 -0.000 0.000 3/24696 470.0 9.718 9.718 9.718 -0.000 -0.000 0.000 3/24696 480.0 9.523 9.523 9.523 -0.000 -0.000 0.000 3/24696 490.0 9.337 9.337 9.337 -0.000 -0.000 0.000 3/24696 500.0 9.158 9.158 9.158 -0.000 -0.000 0.000 3/24696 510.0 8.985 8.985 8.985 -0.000 -0.000 0.000 3/24696 520.0 8.819 8.819 8.819 -0.000 -0.000 0.000 3/24696 530.0 8.659 8.659 8.659 -0.000 -0.000 0.000 3/24696 540.0 8.505 8.505 8.505 -0.000 -0.000 0.000 3/24696 550.0 8.357 8.357 8.357 -0.000 -0.000 0.000 3/24696 560.0 8.213 8.213 8.213 -0.000 -0.000 0.000 3/24696 570.0 8.074 8.074 8.074 -0.000 -0.000 0.000 3/24696 580.0 7.940 7.940 7.940 -0.000 -0.000 0.000 3/24696 590.0 7.811 7.811 7.811 -0.000 -0.000 0.000 3/24696 600.0 7.685 7.685 7.685 -0.000 -0.000 0.000 3/24696 610.0 7.564 7.564 7.564 -0.000 -0.000 0.000 3/24696 620.0 7.446 7.446 7.446 -0.000 -0.000 0.000 3/24696 630.0 7.333 7.333 7.333 -0.000 -0.000 0.000 3/24696 640.0 7.222 7.222 7.222 -0.000 -0.000 0.000 3/24696 650.0 7.115 7.115 7.115 -0.000 -0.000 0.000 3/24696 660.0 7.011 7.011 7.011 -0.000 -0.000 0.000 3/24696 670.0 6.910 6.910 6.910 -0.000 -0.000 0.000 3/24696 680.0 6.812 6.812 6.812 -0.000 -0.000 0.000 3/24696 690.0 6.716 6.716 6.716 -0.000 -0.000 0.000 3/24696 700.0 6.624 6.624 6.624 -0.000 -0.000 0.000 3/24696 710.0 6.533 6.533 6.533 -0.000 -0.000 0.000 3/24696 720.0 6.446 6.446 6.446 -0.000 -0.000 0.000 3/24696 730.0 6.360 6.360 6.360 -0.000 -0.000 0.000 3/24696 740.0 6.277 6.277 6.277 -0.000 -0.000 0.000 3/24696 750.0 6.196 6.196 6.196 -0.000 -0.000 0.000 3/24696 760.0 6.117 6.117 6.117 -0.000 -0.000 0.000 3/24696 770.0 6.040 6.040 6.040 -0.000 -0.000 0.000 3/24696 780.0 5.965 5.965 5.965 -0.000 -0.000 0.000 3/24696 790.0 5.892 5.892 5.892 -0.000 -0.000 0.000 3/24696 800.0 5.821 5.821 5.821 -0.000 -0.000 0.000 3/24696 810.0 5.751 5.751 5.751 -0.000 -0.000 0.000 3/24696 820.0 5.683 5.683 5.683 -0.000 -0.000 0.000 3/24696 830.0 5.617 5.617 5.617 -0.000 -0.000 0.000 3/24696 840.0 5.552 5.552 5.552 -0.000 -0.000 0.000 3/24696 850.0 5.489 5.489 5.489 -0.000 -0.000 0.000 3/24696 860.0 5.427 5.427 5.427 -0.000 -0.000 0.000 3/24696 870.0 5.366 5.366 5.366 -0.000 -0.000 0.000 3/24696 880.0 5.307 5.307 5.307 -0.000 -0.000 0.000 3/24696 890.0 5.249 5.249 5.249 -0.000 -0.000 0.000 3/24696 900.0 5.192 5.192 5.192 -0.000 -0.000 0.000 3/24696 910.0 5.137 5.137 5.137 -0.000 -0.000 0.000 3/24696 920.0 5.083 5.083 5.083 -0.000 -0.000 0.000 3/24696 930.0 5.029 5.029 5.029 -0.000 -0.000 0.000 3/24696 940.0 4.977 4.977 4.977 -0.000 -0.000 0.000 3/24696 950.0 4.926 4.926 4.926 -0.000 -0.000 0.000 3/24696 960.0 4.876 4.876 4.876 -0.000 -0.000 0.000 3/24696 970.0 4.828 4.828 4.828 -0.000 -0.000 0.000 3/24696 980.0 4.780 4.780 4.780 -0.000 -0.000 0.000 3/24696 990.0 4.733 4.733 4.733 -0.000 -0.000 0.000 3/24696 1000.0 4.687 4.687 4.687 -0.000 -0.000 0.000 3/24696 Thermal conductivity related properties were written into "kappa-m141414.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:29:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|