----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 19:45:34]------------------------- 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: Fm-3m (225) Number of symmetry operations in supercell: 1536 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 3.452258899999999 3.452258899999999 b 3.452258899999999 0.000000000000000 3.452258899999999 c 3.452258899999999 3.452258899999999 0.000000000000000 Atomic positions (fractional): *1 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905 *2 Cl 0.50000000000000 0.50000000000000 0.50000000000000 35.453 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.904517799999998 0.000000000000000 0.000000000000000 b 0.000000000000000 6.904517799999998 0.000000000000000 c 0.000000000000000 0.000000000000000 6.904517799999998 Atomic positions (fractional): *1 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905 > 1 2 Cs 0.00000000000000 0.50000000000000 0.50000000000000 132.905 > 1 3 Cs 0.50000000000000 0.00000000000000 0.50000000000000 132.905 > 1 4 Cs 0.50000000000000 0.50000000000000 0.00000000000000 132.905 > 1 *5 Cl 0.50000000000000 0.00000000000000 0.00000000000000 35.453 > 2 6 Cl 0.50000000000000 0.50000000000000 0.50000000000000 35.453 > 2 7 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 > 2 8 Cl 0.00000000000000 0.50000000000000 0.00000000000000 35.453 > 2 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.809035599999996 0.000000000000000 0.000000000000000 b 0.000000000000000 13.809035599999996 0.000000000000000 c 0.000000000000000 0.000000000000000 13.809035599999996 Atomic positions (fractional): *1 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905 > 1 2 Cs 0.50000000000000 0.00000000000000 0.00000000000000 132.905 > 1 3 Cs 0.00000000000000 0.50000000000000 0.00000000000000 132.905 > 1 4 Cs 0.50000000000000 0.50000000000000 0.00000000000000 132.905 > 1 5 Cs 0.00000000000000 0.00000000000000 0.50000000000000 132.905 > 1 6 Cs 0.50000000000000 0.00000000000000 0.50000000000000 132.905 > 1 7 Cs 0.00000000000000 0.50000000000000 0.50000000000000 132.905 > 1 8 Cs 0.50000000000000 0.50000000000000 0.50000000000000 132.905 > 1 9 Cs 0.00000000000000 0.25000000000000 0.25000000000000 132.905 > 1 10 Cs 0.50000000000000 0.25000000000000 0.25000000000000 132.905 > 1 11 Cs 0.00000000000000 0.75000000000000 0.25000000000000 132.905 > 1 12 Cs 0.50000000000000 0.75000000000000 0.25000000000000 132.905 > 1 13 Cs 0.00000000000000 0.25000000000000 0.75000000000000 132.905 > 1 14 Cs 0.50000000000000 0.25000000000000 0.75000000000000 132.905 > 1 15 Cs 0.00000000000000 0.75000000000000 0.75000000000000 132.905 > 1 16 Cs 0.50000000000000 0.75000000000000 0.75000000000000 132.905 > 1 17 Cs 0.25000000000000 0.00000000000000 0.25000000000000 132.905 > 1 18 Cs 0.75000000000000 0.00000000000000 0.25000000000000 132.905 > 1 19 Cs 0.25000000000000 0.50000000000000 0.25000000000000 132.905 > 1 20 Cs 0.75000000000000 0.50000000000000 0.25000000000000 132.905 > 1 21 Cs 0.25000000000000 0.00000000000000 0.75000000000000 132.905 > 1 22 Cs 0.75000000000000 0.00000000000000 0.75000000000000 132.905 > 1 23 Cs 0.25000000000000 0.50000000000000 0.75000000000000 132.905 > 1 24 Cs 0.75000000000000 0.50000000000000 0.75000000000000 132.905 > 1 25 Cs 0.25000000000000 0.25000000000000 0.00000000000000 132.905 > 1 26 Cs 0.75000000000000 0.25000000000000 0.00000000000000 132.905 > 1 27 Cs 0.25000000000000 0.75000000000000 0.00000000000000 132.905 > 1 28 Cs 0.75000000000000 0.75000000000000 0.00000000000000 132.905 > 1 29 Cs 0.25000000000000 0.25000000000000 0.50000000000000 132.905 > 1 30 Cs 0.75000000000000 0.25000000000000 0.50000000000000 132.905 > 1 31 Cs 0.25000000000000 0.75000000000000 0.50000000000000 132.905 > 1 32 Cs 0.75000000000000 0.75000000000000 0.50000000000000 132.905 > 1 *33 Cl 0.25000000000000 0.00000000000000 0.00000000000000 35.453 > 2 34 Cl 0.75000000000000 0.00000000000000 0.00000000000000 35.453 > 2 35 Cl 0.25000000000000 0.50000000000000 0.00000000000000 35.453 > 2 36 Cl 0.75000000000000 0.50000000000000 0.00000000000000 35.453 > 2 37 Cl 0.25000000000000 0.00000000000000 0.50000000000000 35.453 > 2 38 Cl 0.75000000000000 0.00000000000000 0.50000000000000 35.453 > 2 39 Cl 0.25000000000000 0.50000000000000 0.50000000000000 35.453 > 2 40 Cl 0.75000000000000 0.50000000000000 0.50000000000000 35.453 > 2 41 Cl 0.25000000000000 0.25000000000000 0.25000000000000 35.453 > 2 42 Cl 0.75000000000000 0.25000000000000 0.25000000000000 35.453 > 2 43 Cl 0.25000000000000 0.75000000000000 0.25000000000000 35.453 > 2 44 Cl 0.75000000000000 0.75000000000000 0.25000000000000 35.453 > 2 45 Cl 0.25000000000000 0.25000000000000 0.75000000000000 35.453 > 2 46 Cl 0.75000000000000 0.25000000000000 0.75000000000000 35.453 > 2 47 Cl 0.25000000000000 0.75000000000000 0.75000000000000 35.453 > 2 48 Cl 0.75000000000000 0.75000000000000 0.75000000000000 35.453 > 2 49 Cl 0.00000000000000 0.00000000000000 0.25000000000000 35.453 > 2 50 Cl 0.50000000000000 0.00000000000000 0.25000000000000 35.453 > 2 51 Cl 0.00000000000000 0.50000000000000 0.25000000000000 35.453 > 2 52 Cl 0.50000000000000 0.50000000000000 0.25000000000000 35.453 > 2 53 Cl 0.00000000000000 0.00000000000000 0.75000000000000 35.453 > 2 54 Cl 0.50000000000000 0.00000000000000 0.75000000000000 35.453 > 2 55 Cl 0.00000000000000 0.50000000000000 0.75000000000000 35.453 > 2 56 Cl 0.50000000000000 0.50000000000000 0.75000000000000 35.453 > 2 57 Cl 0.00000000000000 0.25000000000000 0.00000000000000 35.453 > 2 58 Cl 0.50000000000000 0.25000000000000 0.00000000000000 35.453 > 2 59 Cl 0.00000000000000 0.75000000000000 0.00000000000000 35.453 > 2 60 Cl 0.50000000000000 0.75000000000000 0.00000000000000 35.453 > 2 61 Cl 0.00000000000000 0.25000000000000 0.50000000000000 35.453 > 2 62 Cl 0.50000000000000 0.25000000000000 0.50000000000000 35.453 > 2 63 Cl 0.00000000000000 0.75000000000000 0.50000000000000 35.453 > 2 64 Cl 0.50000000000000 0.75000000000000 0.50000000000000 35.453 > 2 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.4971600 0.0000000 0.0000000 0.0000000 2.4971600 0.0000000 0.0000000 0.0000000 2.4971600 -------------------------- Born effective charges -------------------------- 1 Cs 1.2521659 0.0000000 0.0000000 0.0000000 1.2521659 0.0000000 0.0000000 0.0000000 1.2521659 2 Cl -1.2521659 0.0000000 0.0000000 0.0000000 -1.2521659 0.0000000 0.0000000 0.0000000 -1.2521659 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 192/192 Permutation basis: 852/852 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 33 Number of blocks in projector: 33 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 28 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 3 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 2 Use standard eigh solver. Tree of FC basis block matrices: - (33, 31), data: False |-- (2, 2), data: True |-- (3, 3), data: True |-- (28, 26), data: True ----- Solver_atoms: 1 -- 64 / 64 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 80 / 80 - Time: 0.006 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.008 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 192/192 Permutation basis: 852/852 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 33 Number of blocks in projector: 33 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 28 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 3 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 2 Use standard eigh solver. Tree of FC basis block matrices: - (33, 31), data: False |-- (2, 2), data: True |-- (3, 3), data: True |-- (28, 26), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) 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 2026-01-08 19:45:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:45:37]------------------------- 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: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 3.452258899999999 3.452258899999999 b 3.452258899999999 0.000000000000000 3.452258899999999 c 3.452258899999999 3.452258899999999 0.000000000000000 Atomic positions (fractional): 1 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905 2 Cl 0.50000000000000 0.50000000000000 0.50000000000000 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.809035599999996 0.000000000000000 0.000000000000000 b 0.000000000000000 13.809035599999996 0.000000000000000 c 0.000000000000000 0.000000000000000 13.809035599999996 Atomic positions (fractional): 1 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905 > 1 2 Cs 0.50000000000000 0.00000000000000 0.00000000000000 132.905 > 1 3 Cs 0.00000000000000 0.50000000000000 0.00000000000000 132.905 > 1 4 Cs 0.50000000000000 0.50000000000000 0.00000000000000 132.905 > 1 5 Cs 0.00000000000000 0.00000000000000 0.50000000000000 132.905 > 1 6 Cs 0.50000000000000 0.00000000000000 0.50000000000000 132.905 > 1 7 Cs 0.00000000000000 0.50000000000000 0.50000000000000 132.905 > 1 8 Cs 0.50000000000000 0.50000000000000 0.50000000000000 132.905 > 1 9 Cs 0.00000000000000 0.25000000000000 0.25000000000000 132.905 > 1 10 Cs 0.50000000000000 0.25000000000000 0.25000000000000 132.905 > 1 11 Cs 0.00000000000000 0.75000000000000 0.25000000000000 132.905 > 1 12 Cs 0.50000000000000 0.75000000000000 0.25000000000000 132.905 > 1 13 Cs 0.00000000000000 0.25000000000000 0.75000000000000 132.905 > 1 14 Cs 0.50000000000000 0.25000000000000 0.75000000000000 132.905 > 1 15 Cs 0.00000000000000 0.75000000000000 0.75000000000000 132.905 > 1 16 Cs 0.50000000000000 0.75000000000000 0.75000000000000 132.905 > 1 17 Cs 0.25000000000000 0.00000000000000 0.25000000000000 132.905 > 1 18 Cs 0.75000000000000 0.00000000000000 0.25000000000000 132.905 > 1 19 Cs 0.25000000000000 0.50000000000000 0.25000000000000 132.905 > 1 20 Cs 0.75000000000000 0.50000000000000 0.25000000000000 132.905 > 1 21 Cs 0.25000000000000 0.00000000000000 0.75000000000000 132.905 > 1 22 Cs 0.75000000000000 0.00000000000000 0.75000000000000 132.905 > 1 23 Cs 0.25000000000000 0.50000000000000 0.75000000000000 132.905 > 1 24 Cs 0.75000000000000 0.50000000000000 0.75000000000000 132.905 > 1 25 Cs 0.25000000000000 0.25000000000000 0.00000000000000 132.905 > 1 26 Cs 0.75000000000000 0.25000000000000 0.00000000000000 132.905 > 1 27 Cs 0.25000000000000 0.75000000000000 0.00000000000000 132.905 > 1 28 Cs 0.75000000000000 0.75000000000000 0.00000000000000 132.905 > 1 29 Cs 0.25000000000000 0.25000000000000 0.50000000000000 132.905 > 1 30 Cs 0.75000000000000 0.25000000000000 0.50000000000000 132.905 > 1 31 Cs 0.25000000000000 0.75000000000000 0.50000000000000 132.905 > 1 32 Cs 0.75000000000000 0.75000000000000 0.50000000000000 132.905 > 1 33 Cl 0.25000000000000 0.00000000000000 0.00000000000000 35.453 > 33 34 Cl 0.75000000000000 0.00000000000000 0.00000000000000 35.453 > 33 35 Cl 0.25000000000000 0.50000000000000 0.00000000000000 35.453 > 33 36 Cl 0.75000000000000 0.50000000000000 0.00000000000000 35.453 > 33 37 Cl 0.25000000000000 0.00000000000000 0.50000000000000 35.453 > 33 38 Cl 0.75000000000000 0.00000000000000 0.50000000000000 35.453 > 33 39 Cl 0.25000000000000 0.50000000000000 0.50000000000000 35.453 > 33 40 Cl 0.75000000000000 0.50000000000000 0.50000000000000 35.453 > 33 41 Cl 0.25000000000000 0.25000000000000 0.25000000000000 35.453 > 33 42 Cl 0.75000000000000 0.25000000000000 0.25000000000000 35.453 > 33 43 Cl 0.25000000000000 0.75000000000000 0.25000000000000 35.453 > 33 44 Cl 0.75000000000000 0.75000000000000 0.25000000000000 35.453 > 33 45 Cl 0.25000000000000 0.25000000000000 0.75000000000000 35.453 > 33 46 Cl 0.75000000000000 0.25000000000000 0.75000000000000 35.453 > 33 47 Cl 0.25000000000000 0.75000000000000 0.75000000000000 35.453 > 33 48 Cl 0.75000000000000 0.75000000000000 0.75000000000000 35.453 > 33 49 Cl 0.00000000000000 0.00000000000000 0.25000000000000 35.453 > 33 50 Cl 0.50000000000000 0.00000000000000 0.25000000000000 35.453 > 33 51 Cl 0.00000000000000 0.50000000000000 0.25000000000000 35.453 > 33 52 Cl 0.50000000000000 0.50000000000000 0.25000000000000 35.453 > 33 53 Cl 0.00000000000000 0.00000000000000 0.75000000000000 35.453 > 33 54 Cl 0.50000000000000 0.00000000000000 0.75000000000000 35.453 > 33 55 Cl 0.00000000000000 0.50000000000000 0.75000000000000 35.453 > 33 56 Cl 0.50000000000000 0.50000000000000 0.75000000000000 35.453 > 33 57 Cl 0.00000000000000 0.25000000000000 0.00000000000000 35.453 > 33 58 Cl 0.50000000000000 0.25000000000000 0.00000000000000 35.453 > 33 59 Cl 0.00000000000000 0.75000000000000 0.00000000000000 35.453 > 33 60 Cl 0.50000000000000 0.75000000000000 0.00000000000000 35.453 > 33 61 Cl 0.00000000000000 0.25000000000000 0.50000000000000 35.453 > 33 62 Cl 0.50000000000000 0.25000000000000 0.50000000000000 35.453 > 33 63 Cl 0.00000000000000 0.75000000000000 0.50000000000000 35.453 > 33 64 Cl 0.50000000000000 0.75000000000000 0.50000000000000 35.453 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.4971600 0.0000000 0.0000000 0.0000000 2.4971600 0.0000000 0.0000000 0.0000000 2.4971600 -------------------------- Born effective charges -------------------------- 1 Cs 1.2521659 0.0000000 0.0000000 0.0000000 1.2521659 0.0000000 0.0000000 0.0000000 1.2521659 2 Cl -1.2521659 0.0000000 0.0000000 0.0000000 -1.2521659 0.0000000 0.0000000 0.0000000 -1.2521659 ---------------------------------------------------------------------------- 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] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000010 (zyy) -0.00000010 (zyy) -0.00000010 (zyy) 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 2026-01-08 19:45:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:45:38]------------------------- 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: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 3.452258899999999 3.452258899999999 b 3.452258899999999 0.000000000000000 3.452258899999999 c 3.452258899999999 3.452258899999999 0.000000000000000 Atomic positions (fractional): 1 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905 2 Cl 0.50000000000000 0.50000000000000 0.50000000000000 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.809035599999996 0.000000000000000 0.000000000000000 b 0.000000000000000 13.809035599999996 0.000000000000000 c 0.000000000000000 0.000000000000000 13.809035599999996 Atomic positions (fractional): 1 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905 > 1 2 Cs 0.50000000000000 0.00000000000000 0.00000000000000 132.905 > 1 3 Cs 0.00000000000000 0.50000000000000 0.00000000000000 132.905 > 1 4 Cs 0.50000000000000 0.50000000000000 0.00000000000000 132.905 > 1 5 Cs 0.00000000000000 0.00000000000000 0.50000000000000 132.905 > 1 6 Cs 0.50000000000000 0.00000000000000 0.50000000000000 132.905 > 1 7 Cs 0.00000000000000 0.50000000000000 0.50000000000000 132.905 > 1 8 Cs 0.50000000000000 0.50000000000000 0.50000000000000 132.905 > 1 9 Cs 0.00000000000000 0.25000000000000 0.25000000000000 132.905 > 1 10 Cs 0.50000000000000 0.25000000000000 0.25000000000000 132.905 > 1 11 Cs 0.00000000000000 0.75000000000000 0.25000000000000 132.905 > 1 12 Cs 0.50000000000000 0.75000000000000 0.25000000000000 132.905 > 1 13 Cs 0.00000000000000 0.25000000000000 0.75000000000000 132.905 > 1 14 Cs 0.50000000000000 0.25000000000000 0.75000000000000 132.905 > 1 15 Cs 0.00000000000000 0.75000000000000 0.75000000000000 132.905 > 1 16 Cs 0.50000000000000 0.75000000000000 0.75000000000000 132.905 > 1 17 Cs 0.25000000000000 0.00000000000000 0.25000000000000 132.905 > 1 18 Cs 0.75000000000000 0.00000000000000 0.25000000000000 132.905 > 1 19 Cs 0.25000000000000 0.50000000000000 0.25000000000000 132.905 > 1 20 Cs 0.75000000000000 0.50000000000000 0.25000000000000 132.905 > 1 21 Cs 0.25000000000000 0.00000000000000 0.75000000000000 132.905 > 1 22 Cs 0.75000000000000 0.00000000000000 0.75000000000000 132.905 > 1 23 Cs 0.25000000000000 0.50000000000000 0.75000000000000 132.905 > 1 24 Cs 0.75000000000000 0.50000000000000 0.75000000000000 132.905 > 1 25 Cs 0.25000000000000 0.25000000000000 0.00000000000000 132.905 > 1 26 Cs 0.75000000000000 0.25000000000000 0.00000000000000 132.905 > 1 27 Cs 0.25000000000000 0.75000000000000 0.00000000000000 132.905 > 1 28 Cs 0.75000000000000 0.75000000000000 0.00000000000000 132.905 > 1 29 Cs 0.25000000000000 0.25000000000000 0.50000000000000 132.905 > 1 30 Cs 0.75000000000000 0.25000000000000 0.50000000000000 132.905 > 1 31 Cs 0.25000000000000 0.75000000000000 0.50000000000000 132.905 > 1 32 Cs 0.75000000000000 0.75000000000000 0.50000000000000 132.905 > 1 33 Cl 0.25000000000000 0.00000000000000 0.00000000000000 35.453 > 33 34 Cl 0.75000000000000 0.00000000000000 0.00000000000000 35.453 > 33 35 Cl 0.25000000000000 0.50000000000000 0.00000000000000 35.453 > 33 36 Cl 0.75000000000000 0.50000000000000 0.00000000000000 35.453 > 33 37 Cl 0.25000000000000 0.00000000000000 0.50000000000000 35.453 > 33 38 Cl 0.75000000000000 0.00000000000000 0.50000000000000 35.453 > 33 39 Cl 0.25000000000000 0.50000000000000 0.50000000000000 35.453 > 33 40 Cl 0.75000000000000 0.50000000000000 0.50000000000000 35.453 > 33 41 Cl 0.25000000000000 0.25000000000000 0.25000000000000 35.453 > 33 42 Cl 0.75000000000000 0.25000000000000 0.25000000000000 35.453 > 33 43 Cl 0.25000000000000 0.75000000000000 0.25000000000000 35.453 > 33 44 Cl 0.75000000000000 0.75000000000000 0.25000000000000 35.453 > 33 45 Cl 0.25000000000000 0.25000000000000 0.75000000000000 35.453 > 33 46 Cl 0.75000000000000 0.25000000000000 0.75000000000000 35.453 > 33 47 Cl 0.25000000000000 0.75000000000000 0.75000000000000 35.453 > 33 48 Cl 0.75000000000000 0.75000000000000 0.75000000000000 35.453 > 33 49 Cl 0.00000000000000 0.00000000000000 0.25000000000000 35.453 > 33 50 Cl 0.50000000000000 0.00000000000000 0.25000000000000 35.453 > 33 51 Cl 0.00000000000000 0.50000000000000 0.25000000000000 35.453 > 33 52 Cl 0.50000000000000 0.50000000000000 0.25000000000000 35.453 > 33 53 Cl 0.00000000000000 0.00000000000000 0.75000000000000 35.453 > 33 54 Cl 0.50000000000000 0.00000000000000 0.75000000000000 35.453 > 33 55 Cl 0.00000000000000 0.50000000000000 0.75000000000000 35.453 > 33 56 Cl 0.50000000000000 0.50000000000000 0.75000000000000 35.453 > 33 57 Cl 0.00000000000000 0.25000000000000 0.00000000000000 35.453 > 33 58 Cl 0.50000000000000 0.25000000000000 0.00000000000000 35.453 > 33 59 Cl 0.00000000000000 0.75000000000000 0.00000000000000 35.453 > 33 60 Cl 0.50000000000000 0.75000000000000 0.00000000000000 35.453 > 33 61 Cl 0.00000000000000 0.25000000000000 0.50000000000000 35.453 > 33 62 Cl 0.50000000000000 0.25000000000000 0.50000000000000 35.453 > 33 63 Cl 0.00000000000000 0.75000000000000 0.50000000000000 35.453 > 33 64 Cl 0.50000000000000 0.75000000000000 0.50000000000000 35.453 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.4971600 0.0000000 0.0000000 0.0000000 2.4971600 0.0000000 0.0000000 0.0000000 2.4971600 -------------------------- Born effective charges -------------------------- 1 Cs 1.2521659 0.0000000 0.0000000 0.0000000 1.2521659 0.0000000 0.0000000 0.0000000 1.2521659 2 Cl -1.2521659 0.0000000 0.0000000 0.0000000 -1.2521659 0.0000000 0.0000000 0.0000000 -1.2521659 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000010 (zyy) -0.00000010 (zyy) -0.00000010 (zyy) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- 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 ... [ 13 13 13 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.95, Number of G-points: 307, Lambda: 0.16 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/84) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.776 ( 0.000 0.000 0.000) 0.000 2.776 ( 0.000 0.000 0.000) 0.000 2.776 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/84) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.313 ( -9.234 9.234 9.234) 15.994 0.313 ( -9.234 9.234 9.234) 15.994 0.467 ( -13.858 13.858 13.858) 24.003 2.776 ( -0.040 0.040 0.040) 0.069 2.776 ( -0.040 0.040 0.040) 0.069 4.418 ( 1.580 -1.580 -1.580) 2.737 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.612 ( -8.544 8.544 8.544) 14.799 0.612 ( -8.544 8.544 8.544) 14.799 0.922 ( -13.257 13.257 13.257) 22.963 2.783 ( -0.458 0.458 0.458) 0.793 2.783 ( -0.458 0.458 0.458) 0.793 4.346 ( 2.668 -2.668 -2.668) 4.621 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.879 ( -7.327 7.327 7.327) 12.691 0.879 ( -7.327 7.327 7.327) 12.691 1.346 ( -12.042 12.042 12.042) 20.857 2.810 ( -1.118 1.118 1.118) 1.936 2.810 ( -1.118 1.118 1.118) 1.936 4.248 ( 3.095 -3.095 -3.095) 5.360 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.097 ( -5.651 5.651 5.651) 9.788 1.097 ( -5.651 5.651 5.651) 9.788 1.717 ( -9.988 9.988 9.988) 17.299 2.855 ( -1.479 1.479 1.479) 2.562 2.855 ( -1.479 1.479 1.479) 2.562 4.145 ( 2.962 -2.962 -2.962) 5.131 ======================= Grid point 5 (6/84) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.252 ( -3.604 3.604 3.604) 6.241 1.252 ( -3.604 3.604 3.604) 6.241 2.002 ( -6.843 6.843 6.843) 11.852 2.901 ( -1.211 1.211 1.211) 2.098 2.901 ( -1.211 1.211 1.211) 2.098 4.056 ( 2.284 -2.284 -2.284) 3.956 ======================= Grid point 6 (7/84) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.334 ( -1.246 1.246 1.246) 2.159 1.334 ( -1.246 1.246 1.246) 2.159 2.161 ( -2.485 2.485 2.485) 4.305 2.930 ( -0.456 0.456 0.456) 0.790 2.930 ( -0.456 0.456 0.456) 0.790 4.000 ( 0.899 -0.899 -0.899) 1.557 ======================= Grid point 14 (8/84) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.187 ( 0.000 -0.000 8.075) 8.075 0.187 ( 0.000 -0.000 8.075) 8.075 0.681 ( 0.000 -0.000 29.146) 29.146 2.797 ( 0.000 -0.000 1.749) 1.749 2.797 ( 0.000 -0.000 1.749) 1.749 4.380 ( -0.000 0.000 -5.902) 5.902 ======================= Grid point 15 (9/84) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.405 ( -9.703 9.703 5.091) 14.636 0.467 ( -12.882 12.882 5.210) 18.948 1.013 ( -2.166 2.166 25.500) 25.684 2.795 ( 1.457 -1.457 2.170) 2.993 2.816 ( 0.269 -0.269 2.392) 2.422 4.308 ( -0.414 0.414 -8.163) 8.184 ======================= Grid point 16 (10/84) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.681 ( -10.321 10.321 3.517) 15.014 0.801 ( -11.185 11.185 5.607) 16.782 1.340 ( -4.524 4.524 19.524) 20.546 2.798 ( 0.281 -0.281 2.132) 2.169 2.841 ( 0.083 -0.083 2.870) 2.872 4.216 ( -0.011 0.011 -8.892) 8.892 ======================= Grid point 17 (11/84) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.933 ( -9.098 9.098 2.602) 13.127 1.075 ( -7.154 7.154 6.506) 12.029 1.645 ( -6.808 6.808 12.399) 15.698 2.831 ( -0.970 0.970 2.221) 2.610 2.876 ( -0.284 0.284 2.858) 2.886 4.116 ( 0.114 -0.114 -8.736) 8.737 ======================= Grid point 18 (12/84) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.138 ( -6.929 6.929 1.834) 9.969 1.260 ( -3.288 3.288 5.785) 7.422 1.909 ( -7.376 7.376 5.841) 11.956 2.883 ( -1.261 1.261 2.174) 2.812 2.913 ( -0.383 0.383 2.184) 2.250 4.022 ( -0.229 0.229 -7.994) 8.001 ======================= Grid point 19 (13/84) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.278 ( -4.115 4.115 1.014) 5.908 1.350 ( -0.402 0.402 2.969) 3.023 2.088 ( -5.299 5.299 0.361) 7.502 2.928 ( -0.636 0.636 1.841) 2.049 2.937 ( -0.047 0.047 1.053) 1.055 3.955 ( -1.226 1.226 -6.551) 6.776 ======================= Grid point 20 (14/84) ======================= q-point: (-0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.340 ( -0.923 0.923 0.137) 1.312 1.344 ( 1.725 -1.725 -1.309) 2.768 2.140 ( -1.075 1.075 -4.054) 4.330 2.936 ( 0.596 -0.596 -0.203) 0.867 2.949 ( 0.416 -0.416 1.447) 1.562 3.938 ( -2.812 2.812 -4.485) 5.994 ======================= Grid point 21 (15/84) ======================= q-point: (-0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.246 ( 3.261 -3.261 -6.257) 7.773 1.322 ( 2.314 -2.314 -0.601) 3.328 2.048 ( 3.846 -3.846 -6.681) 8.614 2.906 ( 1.276 -1.276 -1.346) 2.251 2.942 ( 1.488 -1.488 1.275) 2.460 3.979 ( -4.246 4.246 -2.559) 6.527 ======================= Grid point 22 (16/84) ======================= q-point: (-0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.064 ( 4.264 -4.264 -11.123) 12.652 1.227 ( 5.355 -5.355 -1.014) 7.641 1.832 ( 8.313 -8.313 -7.027) 13.697 2.853 ( 1.585 -1.585 -2.086) 3.062 2.915 ( 2.271 -2.271 1.513) 3.550 4.062 ( -4.975 4.975 -1.324) 7.159 ======================= Grid point 23 (17/84) ======================= q-point: (-0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.815 ( 4.924 -4.924 -14.848) 16.400 1.064 ( 8.128 -8.128 -1.093) 11.547 1.533 ( 12.037 -12.037 -5.565) 17.909 2.797 ( 1.171 -1.171 -2.051) 2.636 2.880 ( 2.529 -2.529 2.006) 4.101 4.165 ( -5.100 5.100 -0.657) 7.242 ======================= Grid point 24 (18/84) ======================= q-point: (-0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.526 ( 5.658 -5.658 -14.897) 16.910 0.844 ( 10.513 -10.513 -0.842) 14.891 1.181 ( 14.984 -14.984 -3.110) 21.417 2.762 ( 0.245 -0.245 -1.192) 1.241 2.848 ( 2.264 -2.264 1.925) 3.735 4.269 ( -4.687 4.687 -0.307) 6.636 ======================= Grid point 25 (19/84) ======================= q-point: (-0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.279 ( 6.616 -6.616 0.000) 9.356 0.584 ( 12.249 -12.249 0.000) 17.322 0.804 ( 17.051 -17.051 0.000) 24.114 2.759 ( -0.451 0.451 0.000) 0.637 2.817 ( 1.701 -1.701 0.000) 2.405 4.361 ( -3.592 3.592 0.000) 5.080 ======================= Grid point 28 (20/84) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.354 ( 0.000 -0.000 6.859) 6.859 0.354 ( 0.000 -0.000 6.859) 6.859 1.270 ( 0.000 -0.000 23.115) 23.115 2.846 ( 0.000 -0.000 2.447) 2.447 2.846 ( 0.000 -0.000 2.447) 2.447 4.184 ( -0.000 0.000 -11.547) 11.547 ======================= Grid point 29 (21/84) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.521 ( -7.543 7.543 5.010) 11.785 0.584 ( -11.727 11.727 5.141) 17.363 1.509 ( -0.509 0.509 18.304) 18.318 2.852 ( 1.479 -1.479 2.628) 3.359 2.872 ( 0.027 -0.027 2.419) 2.420 4.064 ( -1.727 1.727 -13.430) 13.650 ======================= Grid point 30 (22/84) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.760 ( -9.150 9.150 3.418) 13.384 0.915 ( -12.152 12.152 4.803) 17.844 1.696 ( -1.345 1.345 11.600) 11.754 2.858 ( 0.547 -0.547 2.890) 2.992 2.900 ( -0.181 0.181 2.213) 2.228 3.960 ( -2.461 2.461 -13.710) 14.145 ======================= Grid point 31 (23/84) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.989 ( -8.336 8.336 2.361) 12.024 1.202 ( -8.049 8.049 5.150) 12.494 1.833 ( -3.560 3.560 3.748) 6.276 2.893 ( -0.552 0.552 3.050) 3.148 2.928 ( -0.299 0.299 1.669) 1.722 3.870 ( -2.781 2.781 -12.822) 13.412 ======================= Grid point 32 (24/84) ======================= q-point: ( 0.46 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.175 ( -6.269 6.269 1.484) 8.989 1.367 ( -2.014 2.014 3.723) 4.687 1.946 ( -5.896 5.896 -2.615) 8.738 2.941 ( -0.604 0.604 2.933) 3.055 2.947 ( -0.085 0.085 0.862) 0.870 3.804 ( -3.370 3.370 -11.040) 12.025 ======================= Grid point 33 (25/84) ======================= q-point: ( 0.54 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.296 ( -3.440 3.440 0.643) 4.907 1.377 ( 2.198 -2.198 -1.052) 3.282 2.024 ( -4.634 4.634 -5.272) 8.411 2.948 ( 0.487 -0.487 0.028) 0.690 2.978 ( 0.144 -0.144 2.646) 2.653 3.782 ( -4.534 4.534 -8.453) 10.610 ======================= Grid point 34 (26/84) ======================= q-point: (-0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.259 ( 4.282 -4.282 -6.491) 8.877 1.341 ( -0.296 0.296 -0.065) 0.424 2.020 ( -0.271 0.271 -5.454) 5.467 2.925 ( 1.298 -1.298 -0.666) 1.952 2.992 ( 1.121 -1.121 2.297) 2.791 3.819 ( -5.784 5.784 -5.602) 9.914 ======================= Grid point 35 (27/84) ======================= q-point: (-0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.055 ( 5.595 -5.595 -9.789) 12.587 1.310 ( 2.780 -2.780 -0.436) 3.955 1.916 ( 4.628 -4.628 -4.251) 7.805 2.877 ( 2.017 -2.017 -1.067) 3.045 2.981 ( 1.884 -1.884 1.913) 3.280 3.908 ( -6.357 6.357 -3.195) 9.541 ======================= Grid point 36 (28/84) ======================= q-point: (-0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.809 ( 6.725 -6.725 -8.722) 12.905 1.210 ( 5.664 -5.664 -0.400) 8.020 1.727 ( 8.940 -8.940 -2.307) 12.851 2.818 ( 2.103 -2.103 -0.890) 3.104 2.953 ( 2.240 -2.240 1.327) 3.434 4.024 ( -6.222 6.222 -1.364) 8.905 ======================= Grid point 37 (29/84) ======================= q-point: (-0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.592 ( 7.364 -7.364 0.000) 10.414 1.051 ( 8.332 -8.332 0.000) 11.784 1.474 ( 12.452 -12.452 0.000) 17.610 2.773 ( 1.326 -1.326 0.000) 1.875 2.910 ( 2.293 -2.293 0.000) 3.243 4.150 ( -5.663 5.663 0.000) 8.008 ======================= Grid point 42 (30/84) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.490 ( 0.000 -0.000 5.296) 5.296 0.490 ( 0.000 -0.000 5.296) 5.296 1.689 ( 0.000 -0.000 14.019) 14.019 2.896 ( 0.000 -0.000 1.878) 1.878 2.896 ( 0.000 -0.000 1.878) 1.878 3.876 ( -0.000 0.000 -15.676) 15.676 ======================= Grid point 43 (31/84) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.621 ( -6.345 6.345 3.945) 9.802 0.689 ( -11.220 11.220 4.211) 16.417 1.805 ( 0.680 -0.680 7.832) 7.891 2.903 ( 0.784 -0.784 1.842) 2.150 2.916 ( -0.167 0.167 1.391) 1.411 3.729 ( -2.644 2.644 -15.951) 16.383 ======================= Grid point 44 (32/84) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.828 ( -8.351 8.351 2.647) 12.103 1.014 ( -12.776 12.776 3.993) 18.504 1.832 ( 0.774 -0.774 0.345) 1.148 2.919 ( -0.128 0.128 2.521) 2.528 2.935 ( -0.350 0.350 0.885) 1.014 3.633 ( -3.991 3.991 -14.763) 15.805 ======================= Grid point 45 (33/84) ======================= q-point: ( 0.46 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.035 ( -7.773 7.773 1.702) 11.124 1.305 ( -8.223 8.223 4.012) 12.302 1.800 ( -1.844 1.844 -6.447) 6.954 2.949 ( -0.309 0.309 0.353) 0.562 2.962 ( -0.716 0.716 3.172) 3.330 3.576 ( -4.649 4.649 -12.809) 14.398 ======================= Grid point 46 (34/84) ======================= q-point: ( 0.54 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.202 ( -5.745 5.745 0.924) 8.176 1.408 ( 1.148 -1.148 -0.754) 1.790 1.823 ( -7.107 7.107 -6.681) 12.068 2.954 ( 0.062 -0.062 -0.078) 0.117 3.011 ( -0.254 0.254 3.379) 3.398 3.560 ( -5.641 5.641 -10.136) 12.899 ======================= Grid point 47 (35/84) ======================= q-point: (-0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.290 ( 4.703 -4.703 -6.055) 8.995 1.306 ( -2.939 2.939 0.286) 4.166 1.913 ( -4.835 4.835 -3.525) 7.693 2.943 ( 0.771 -0.771 -0.322) 1.137 3.041 ( 0.753 -0.753 2.743) 2.943 3.607 ( -6.911 6.911 -6.515) 11.746 ======================= Grid point 48 (36/84) ======================= q-point: (-0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.099 ( 6.066 -6.066 -5.554) 10.219 1.339 ( 0.069 -0.069 -0.057) 0.113 1.937 ( 0.141 -0.141 -1.811) 1.822 2.912 ( 1.675 -1.675 -0.348) 2.394 3.038 ( 1.534 -1.534 1.410) 2.588 3.718 ( -7.446 7.446 -2.761) 10.887 ======================= Grid point 49 (37/84) ======================= q-point: (-0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( 6.992 -6.992 0.000) 9.888 1.305 ( 2.947 -2.947 0.000) 4.168 1.869 ( 4.871 -4.871 0.000) 6.889 2.864 ( 2.299 -2.299 0.000) 3.251 3.007 ( 1.936 -1.936 0.000) 2.738 3.866 ( -7.043 7.043 0.000) 9.961 ======================= Grid point 56 (38/84) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.590 ( 0.000 -0.000 3.650) 3.650 0.590 ( 0.000 -0.000 3.650) 3.650 1.873 ( 0.000 -0.000 2.050) 2.050 2.925 ( 0.000 -0.000 0.727) 0.727 2.925 ( 0.000 -0.000 0.727) 0.727 3.521 ( -0.000 0.000 -15.052) 15.052 ======================= Grid point 57 (39/84) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.694 ( -5.724 5.724 2.596) 8.502 0.769 ( -11.284 11.284 2.905) 16.221 1.841 ( 1.495 -1.495 -4.601) 5.064 2.934 ( -0.260 0.260 0.258) 0.449 2.934 ( -0.346 0.346 1.022) 1.134 3.399 ( -2.602 2.602 -12.602) 13.128 ======================= Grid point 58 (40/84) ======================= q-point: ( 0.46 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.876 ( -7.899 7.899 1.610) 11.286 1.090 ( -13.566 13.566 2.798) 19.388 1.720 ( 1.845 -1.845 -9.392) 9.747 2.942 ( -0.411 0.411 -0.063) 0.584 2.973 ( -1.325 1.325 2.435) 3.073 3.342 ( -3.759 3.759 -10.754) 11.996 ======================= Grid point 59 (41/84) ======================= q-point: ( 0.54 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.064 ( -7.441 7.441 0.871) 10.559 1.376 ( -6.522 6.522 2.241) 9.492 1.594 ( -3.136 3.136 -10.051) 10.986 2.949 ( -0.314 0.314 -0.209) 0.490 3.038 ( -1.086 1.086 3.840) 4.136 3.326 ( -5.085 5.085 -9.261) 11.725 ======================= Grid point 60 (42/84) ======================= q-point: (-0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.216 ( -5.454 5.454 0.309) 7.719 1.334 ( 4.302 -4.302 -3.839) 7.194 1.726 ( -9.344 9.344 -1.686) 13.321 2.950 ( 0.105 -0.105 -0.168) 0.225 3.086 ( 0.492 -0.492 2.700) 2.788 3.380 ( -7.268 7.268 -5.203) 11.521 ======================= Grid point 61 (43/84) ======================= q-point: (-0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.199 ( 5.499 -5.499 0.000) 7.777 1.309 ( -2.753 2.753 0.000) 3.893 1.877 ( -4.729 4.729 0.000) 6.688 2.939 ( 0.855 -0.855 0.000) 1.209 3.078 ( 1.253 -1.253 0.000) 1.772 3.527 ( -8.015 8.015 0.000) 11.335 ======================= Grid point 70 (44/84) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.653 ( 0.000 -0.000 2.074) 2.074 0.653 ( 0.000 -0.000 2.074) 2.074 1.780 ( -0.000 0.000 -9.356) 9.356 2.931 ( -0.000 0.000 -0.085) 0.085 2.931 ( -0.000 0.000 -0.085) 0.085 3.255 ( -0.000 0.000 -8.167) 8.167 ======================= Grid point 71 (45/84) ======================= q-point: ( 0.46 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.737 ( -5.442 5.442 1.251) 7.797 0.818 ( -11.588 11.588 1.479) 16.455 1.648 ( 1.436 -1.436 -10.360) 10.557 2.933 ( -0.274 0.274 -0.208) 0.440 2.952 ( -1.858 1.858 0.561) 2.687 3.196 ( -1.050 1.050 -5.614) 5.807 ======================= Grid point 72 (46/84) ======================= q-point: ( 0.54 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.899 ( -7.707 7.707 0.532) 10.913 1.136 ( -14.544 14.544 1.225) 20.605 1.507 ( 2.250 -2.250 -6.874) 7.575 2.938 ( -0.413 0.413 -0.163) 0.606 3.030 ( -3.587 3.587 2.586) 5.693 3.163 ( -1.315 1.315 -5.203) 5.526 ======================= Grid point 73 (47/84) ======================= q-point: (-0.38 -0.62 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.074 ( -7.333 7.333 0.000) 10.371 1.401 ( 3.520 -3.520 0.000) 4.978 1.462 ( -13.237 13.237 0.000) 18.720 2.946 ( -0.315 0.315 0.000) 0.445 3.119 ( 0.611 -0.611 0.000) 0.864 3.185 ( -6.862 6.862 0.000) 9.704 ======================= Grid point 85 (48/84) ======================= q-point: ( 0.46 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.683 ( 0.000 -0.000 0.660) 0.660 0.683 ( 0.000 -0.000 0.660) 0.660 1.563 ( -0.000 0.000 -7.020) 7.020 2.927 ( -0.000 0.000 -0.152) 0.152 2.927 ( -0.000 0.000 -0.152) 0.152 3.149 ( -0.000 0.000 -2.015) 2.015 ======================= Grid point 86 (49/84) ======================= q-point: (-0.46 -0.54 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.751 ( -5.364 5.364 0.000) 7.586 0.834 ( -11.775 11.775 0.000) 16.653 1.508 ( 1.238 -1.238 0.000) 1.751 2.929 ( -0.268 0.268 0.000) 0.380 2.958 ( -2.829 2.829 0.000) 4.000 3.136 ( 0.167 -0.167 0.000) 0.237 ======================= Grid point 202 (50/84) ======================= q-point: ( 0.23 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.434 ( 0.000 6.248 6.841) 9.265 0.713 ( 0.000 20.976 3.963) 21.347 1.297 ( 0.000 3.260 21.442) 21.689 2.791 ( -0.000 -2.939 2.692) 3.986 2.865 ( 0.000 1.600 2.394) 2.880 4.205 ( -0.000 0.350 -10.165) 10.171 ======================= Grid point 203 (51/84) ======================= q-point: ( 0.31 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.655 ( -11.269 6.699 5.630) 14.268 0.978 ( -1.882 16.110 4.058) 16.720 1.556 ( -1.630 4.714 15.264) 16.058 2.804 ( -0.866 -1.174 2.938) 3.280 2.902 ( 1.456 2.081 2.365) 3.471 4.094 ( -1.160 -0.260 -10.819) 10.884 ======================= Grid point 204 (52/84) ======================= q-point: ( 0.38 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.918 ( -11.843 6.480 4.249) 14.153 1.192 ( -2.374 9.024 4.458) 10.341 1.777 ( -3.767 6.114 8.064) 10.798 2.847 ( -1.455 0.382 2.933) 3.296 2.934 ( 1.678 2.172 2.128) 3.473 3.987 ( -2.257 -0.802 -10.587) 10.854 ======================= Grid point 205 (53/84) ======================= q-point: ( 0.46 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.143 ( -8.380 5.973 2.833) 10.674 1.324 ( -1.615 2.469 3.708) 4.738 1.951 ( -5.738 5.645 1.478) 8.184 2.901 ( -1.317 0.685 2.487) 2.897 2.959 ( 1.647 1.758 1.566) 2.873 3.896 ( -3.610 -0.955 -9.613) 10.313 ======================= Grid point 206 (54/84) ======================= q-point: ( 0.54 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.291 ( -3.683 4.220 1.029) 5.695 1.365 ( -0.136 -1.590 1.154) 1.969 2.052 ( -5.881 2.330 -3.355) 7.160 2.939 ( -0.445 0.170 1.457) 1.533 2.969 ( 1.664 0.795 1.136) 2.166 3.840 ( -5.542 -0.450 -7.810) 9.587 ======================= Grid point 216 (55/84) ======================= q-point: ( 0.31 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.573 ( 0.000 6.632 5.514) 8.624 0.798 ( 0.000 19.844 3.655) 20.178 1.686 ( 0.000 0.259 12.832) 12.835 2.856 ( 0.000 -2.464 2.772) 3.709 2.914 ( 0.000 1.541 1.868) 2.421 3.923 ( -0.000 3.018 -14.715) 15.022 ======================= Grid point 217 (56/84) ======================= q-point: ( 0.38 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.768 ( -8.725 7.629 4.404) 12.398 1.061 ( -3.266 16.024 3.457) 16.715 1.797 ( -0.379 0.826 5.723) 5.794 2.873 ( -0.673 -0.835 2.983) 3.170 2.946 ( 1.019 2.016 1.456) 2.688 3.805 ( -2.089 3.011 -14.476) 14.932 ======================= Grid point 218 (57/84) ======================= q-point: ( 0.46 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.000 ( -9.215 7.512 3.011) 12.264 1.282 ( -4.212 7.953 3.716) 9.737 1.851 ( -2.139 3.097 -1.750) 4.151 2.914 ( -1.077 0.154 2.849) 3.050 2.970 ( 1.364 2.054 1.171) 2.730 3.715 ( -3.891 2.450 -13.155) 13.936 ======================= Grid point 219 (58/84) ======================= q-point: ( 0.54 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.192 ( -6.159 6.389 1.626) 9.023 1.388 ( -1.395 -0.611 1.569) 2.187 1.892 ( -5.616 4.770 -6.154) 9.600 2.951 ( -0.320 0.143 1.561) 1.600 2.990 ( 1.116 1.256 1.728) 2.410 3.659 ( -5.857 2.204 -10.939) 12.603 ======================= Grid point 220 (59/84) ======================= q-point: (-0.38 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.297 ( -1.516 0.212 -0.977) 1.816 1.349 ( 1.256 -0.942 -2.562) 3.005 1.935 ( -6.600 1.696 -5.658) 8.858 2.954 ( 1.239 -0.045 -0.038) 1.240 3.010 ( 0.656 -0.477 2.449) 2.580 3.657 ( -8.164 2.467 -7.970) 11.673 ======================= Grid point 221 (60/84) ======================= q-point: (-0.31 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.160 ( 3.726 -6.684 -7.493) 10.710 1.351 ( 1.125 0.478 -0.728) 1.423 1.935 ( -3.273 -2.603 -3.709) 5.589 2.926 ( 2.229 -0.767 -0.593) 2.431 3.014 ( 1.024 -1.688 2.024) 2.828 3.717 ( -10.176 2.502 -4.808) 11.529 ======================= Grid point 222 (61/84) ======================= q-point: (-0.23 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.944 ( 5.248 -7.712 -6.853) 11.575 1.295 ( 2.733 -5.029 -0.781) 5.777 1.867 ( 2.479 -4.765 -1.720) 5.640 2.878 ( 2.959 -1.140 -0.590) 3.225 2.995 ( 1.479 -2.215 1.185) 2.915 3.824 ( -11.257 1.836 -2.097) 11.597 ======================= Grid point 223 (62/84) ======================= q-point: (-0.15 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.746 ( 6.183 -8.181 0.000) 10.255 1.164 ( 3.442 -11.147 0.000) 11.666 1.738 ( 9.102 -5.002 -0.000) 10.386 2.830 ( 3.229 -0.394 -0.000) 3.253 2.958 ( 1.868 -2.257 0.000) 2.929 3.955 ( -11.448 0.908 0.000) 11.484 ======================= Grid point 230 (63/84) ======================= q-point: ( 0.38 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.677 ( 0.000 7.071 3.845) 8.049 0.873 ( 0.000 18.984 3.008) 19.220 1.847 ( -0.000 -1.833 1.209) 2.196 2.908 ( 0.000 -0.972 1.913) 2.146 2.944 ( 0.000 1.576 0.767) 1.753 3.580 ( -0.000 4.352 -15.067) 15.683 ======================= Grid point 231 (64/84) ======================= q-point: ( 0.46 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.849 ( -7.098 8.267 2.861) 11.265 1.132 ( -4.613 15.792 2.867) 16.700 1.797 ( 0.499 -1.473 -5.525) 5.740 2.932 ( -0.572 0.220 2.273) 2.355 2.968 ( 0.484 2.062 0.664) 2.220 3.486 ( -2.563 4.304 -13.281) 14.194 ======================= Grid point 232 (65/84) ======================= q-point: ( 0.54 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.052 ( -7.533 7.972 1.726) 11.103 1.354 ( -5.008 6.122 2.572) 8.317 1.711 ( -1.904 2.516 -9.734) 10.233 2.960 ( 0.422 0.925 0.833) 1.314 3.003 ( -0.342 1.386 2.503) 2.882 3.436 ( -4.827 3.916 -11.233) 12.838 ======================= Grid point 233 (66/84) ======================= q-point: ( 0.62 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.218 ( -4.983 6.170 0.770) 7.968 1.366 ( 1.683 -4.376 -3.768) 6.015 1.746 ( -8.570 6.246 -4.924) 11.692 2.964 ( 1.210 0.743 -0.014) 1.420 3.048 ( -0.108 -0.204 3.131) 3.140 3.438 ( -7.472 4.202 -8.236) 11.888 ======================= Grid point 234 (67/84) ======================= q-point: (-0.31 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.210 ( 3.776 -6.666 -4.383) 8.826 1.320 ( -1.711 3.552 -0.212) 3.948 1.851 ( -7.488 1.481 -1.689) 7.818 2.950 ( 1.787 -0.104 -0.177) 1.798 3.062 ( 0.633 -1.575 1.704) 2.405 3.516 ( -9.883 4.272 -3.809) 11.421 ======================= Grid point 235 (68/84) ======================= q-point: (-0.23 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.051 ( 4.963 -7.675 0.000) 9.139 1.342 ( 0.772 -0.478 -0.000) 0.908 1.895 ( -3.067 -2.455 0.000) 3.929 2.918 ( 2.449 -0.975 -0.000) 2.636 3.041 ( 1.055 -2.093 0.000) 2.344 3.657 ( -11.088 3.233 0.000) 11.550 ======================= Grid point 244 (69/84) ======================= q-point: ( 0.46 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.744 ( 0.000 7.384 2.198) 7.704 0.929 ( 0.000 18.843 2.008) 18.949 1.746 ( -0.000 -2.675 -9.244) 9.624 2.944 ( 0.000 0.989 1.358) 1.680 2.951 ( 0.000 1.678 -0.028) 1.679 3.296 ( -0.000 3.296 -9.772) 10.313 ======================= Grid point 245 (70/84) ======================= q-point: ( 0.54 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.896 ( -6.213 8.613 1.372) 10.708 1.186 ( -5.722 16.227 1.996) 17.321 1.597 ( 0.838 -2.480 -10.423) 10.746 2.959 ( 1.213 1.825 0.133) 2.195 3.001 ( -2.067 2.116 2.527) 3.890 3.242 ( -2.020 2.986 -8.365) 9.109 ======================= Grid point 246 (71/84) ======================= q-point: ( 0.62 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.078 ( -6.773 8.132 0.564) 10.598 1.387 ( -0.820 -0.821 0.189) 1.176 1.508 ( -6.731 8.558 -5.753) 12.315 2.964 ( 1.345 1.623 -0.049) 2.108 3.080 ( -1.163 0.533 4.120) 4.314 3.230 ( -5.299 4.369 -6.998) 9.805 ======================= Grid point 247 (72/84) ======================= q-point: (-0.31 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.227 ( -4.672 6.336 -0.000) 7.872 1.296 ( 3.221 -5.911 0.000) 6.732 1.698 ( -10.094 6.654 0.000) 12.090 2.962 ( 1.479 0.883 -0.000) 1.723 3.097 ( 0.479 -1.434 0.000) 1.512 3.331 ( -8.753 5.593 0.000) 10.387 ======================= Grid point 258 (73/84) ======================= q-point: ( 0.54 0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.776 ( 0.000 7.544 0.703) 7.576 0.960 ( -0.000 19.166 0.755) 19.181 1.534 ( -0.000 -2.515 -6.819) 7.268 2.948 ( 0.000 1.765 -0.126) 1.769 2.969 ( -0.000 3.364 0.760) 3.449 3.152 ( -0.000 0.351 -3.243) 3.262 ======================= Grid point 259 (74/84) ======================= q-point: (-0.38 -0.54 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.911 ( -5.939 8.724 -0.000) 10.553 1.214 ( -6.474 17.586 -0.000) 18.740 1.453 ( 1.167 -3.702 0.000) 3.882 2.958 ( 1.407 2.072 -0.000) 2.504 3.053 ( -4.365 5.274 -0.000) 6.846 3.127 ( 0.141 -0.685 0.000) 0.699 ======================= Grid point 403 (75/84) ======================= q-point: ( 0.46 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.863 ( 0.000 8.889 4.360) 9.901 1.231 ( 0.000 10.845 2.693) 11.175 1.832 ( 0.000 1.454 -1.033) 1.783 2.901 ( 0.000 0.384 3.037) 3.061 2.989 ( 0.000 2.348 0.883) 2.508 3.665 ( -0.000 2.321 -13.847) 14.040 ======================= Grid point 404 (76/84) ======================= q-point: ( 0.54 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.040 ( -5.491 8.389 3.365) 10.576 1.345 ( -1.448 2.832 1.741) 3.626 1.817 ( -1.287 2.963 -6.765) 7.497 2.942 ( -0.297 0.525 2.772) 2.837 3.018 ( 0.988 2.269 0.638) 2.555 3.553 ( -2.907 1.033 -12.272) 12.654 ======================= Grid point 405 (77/84) ======================= q-point: ( 0.62 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.220 ( -5.125 6.668 1.754) 8.591 1.352 ( -0.748 -3.750 -1.489) 4.104 1.793 ( -4.652 2.079 -8.025) 9.506 2.973 ( 0.359 0.083 1.850) 1.886 3.032 ( 1.431 1.108 0.938) 2.038 3.486 ( -6.392 0.177 -9.775) 11.681 ======================= Grid point 417 (78/84) ======================= q-point: ( 0.54 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.940 ( 0.000 9.365 2.507) 9.695 1.286 ( -0.000 10.130 2.201) 10.367 1.700 ( -0.000 -0.111 -9.926) 9.927 2.966 ( 0.000 0.845 2.989) 3.106 3.000 ( -0.000 2.521 0.120) 2.524 3.376 ( -0.000 3.188 -11.361) 11.800 ======================= Grid point 418 (79/84) ======================= q-point: ( 0.62 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.095 ( -4.585 8.729 1.600) 9.989 1.365 ( -0.947 -1.476 -0.277) 1.776 1.617 ( -2.364 4.724 -8.940) 10.384 2.998 ( 1.675 1.205 1.680) 2.661 3.037 ( -0.859 1.329 1.926) 2.493 3.308 ( -3.497 2.150 -9.294) 10.160 ======================= Grid point 419 (80/84) ======================= q-point: (-0.31 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.244 ( -3.055 4.473 0.585) 5.448 1.279 ( 0.444 -4.424 -3.675) 5.769 1.661 ( -7.520 2.433 -2.805) 8.387 2.997 ( 2.592 1.069 0.374) 2.828 3.069 ( -0.018 -1.265 1.954) 2.328 3.311 ( -7.863 2.065 -5.110) 9.602 ======================= Grid point 420 (81/84) ======================= q-point: (-0.23 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.138 ( 2.871 -8.149 0.000) 8.640 1.341 ( -1.035 3.105 -0.000) 3.273 1.745 ( -9.217 -1.811 0.000) 9.394 2.975 ( 2.812 0.120 -0.000) 2.815 3.055 ( 0.306 -2.291 0.000) 2.311 3.407 ( -10.627 0.899 0.000) 10.665 ======================= Grid point 431 (82/84) ======================= q-point: ( 0.62 0.46 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.976 ( 0.000 9.601 0.807) 9.635 1.335 ( -0.000 10.113 2.574) 10.435 1.470 ( -0.000 -0.846 -8.451) 8.493 2.999 ( 0.000 2.658 -0.059) 2.659 3.043 ( -0.000 2.225 4.021) 4.595 3.172 ( -0.000 1.696 -6.929) 7.134 ======================= Grid point 432 (83/84) ======================= q-point: (-0.31 -0.54 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.113 ( -4.297 8.849 -0.000) 9.837 1.343 ( 1.054 -6.144 0.000) 6.234 1.514 ( -4.663 8.461 -0.000) 9.661 3.010 ( 2.571 2.326 -0.000) 3.467 3.103 ( 0.091 -1.546 0.000) 1.549 3.165 ( -5.464 4.006 0.000) 6.775 ======================= Grid point 605 (84/84) ======================= q-point: ( 0.69 0.46 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.180 ( 0.000 8.395 0.930) 8.446 1.291 ( -0.000 -6.844 -2.687) 7.352 1.576 ( -0.000 2.842 -4.116) 5.002 3.051 ( 0.000 -1.092 3.935) 4.084 3.058 ( -0.000 2.430 0.021) 2.430 3.207 ( -0.000 0.374 -6.900) 6.910 =================== 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 3/13182 10.0 84.842 84.842 84.842 -0.000 0.000 0.000 3/13182 20.0 33.917 33.917 33.917 -0.000 -0.000 0.000 3/13182 30.0 17.410 17.410 17.410 -0.000 -0.000 0.000 3/13182 40.0 10.947 10.947 10.947 -0.000 -0.000 0.000 3/13182 50.0 7.864 7.864 7.864 -0.000 -0.000 0.000 3/13182 60.0 6.130 6.130 6.130 -0.000 -0.000 0.000 3/13182 70.0 5.032 5.032 5.032 -0.000 -0.000 0.000 3/13182 80.0 4.276 4.276 4.276 -0.000 -0.000 0.000 3/13182 90.0 3.724 3.724 3.724 -0.000 -0.000 0.000 3/13182 100.0 3.302 3.302 3.302 -0.000 -0.000 0.000 3/13182 110.0 2.969 2.969 2.969 -0.000 -0.000 0.000 3/13182 120.0 2.698 2.698 2.698 -0.000 -0.000 0.000 3/13182 130.0 2.474 2.474 2.474 -0.000 -0.000 0.000 3/13182 140.0 2.286 2.286 2.286 -0.000 -0.000 0.000 3/13182 150.0 2.124 2.124 2.124 -0.000 -0.000 0.000 3/13182 160.0 1.984 1.984 1.984 -0.000 -0.000 0.000 3/13182 170.0 1.862 1.862 1.862 -0.000 -0.000 0.000 3/13182 180.0 1.755 1.755 1.755 -0.000 -0.000 0.000 3/13182 190.0 1.659 1.659 1.659 -0.000 -0.000 0.000 3/13182 200.0 1.573 1.573 1.573 -0.000 -0.000 0.000 3/13182 210.0 1.496 1.496 1.496 -0.000 -0.000 0.000 3/13182 220.0 1.426 1.426 1.426 -0.000 -0.000 0.000 3/13182 230.0 1.363 1.363 1.363 -0.000 -0.000 0.000 3/13182 240.0 1.305 1.305 1.305 -0.000 -0.000 0.000 3/13182 250.0 1.251 1.251 1.251 -0.000 -0.000 0.000 3/13182 260.0 1.202 1.202 1.202 -0.000 -0.000 0.000 3/13182 270.0 1.157 1.157 1.157 -0.000 -0.000 0.000 3/13182 280.0 1.115 1.115 1.115 -0.000 -0.000 0.000 3/13182 290.0 1.076 1.076 1.076 -0.000 -0.000 0.000 3/13182 300.0 1.040 1.040 1.040 -0.000 -0.000 0.000 3/13182 310.0 1.006 1.006 1.006 -0.000 -0.000 0.000 3/13182 320.0 0.974 0.974 0.974 -0.000 -0.000 0.000 3/13182 330.0 0.944 0.944 0.944 -0.000 -0.000 0.000 3/13182 340.0 0.916 0.916 0.916 -0.000 -0.000 0.000 3/13182 350.0 0.889 0.889 0.889 -0.000 -0.000 0.000 3/13182 360.0 0.865 0.865 0.865 -0.000 -0.000 0.000 3/13182 370.0 0.841 0.841 0.841 -0.000 -0.000 0.000 3/13182 380.0 0.819 0.819 0.819 -0.000 -0.000 0.000 3/13182 390.0 0.797 0.797 0.797 -0.000 -0.000 0.000 3/13182 400.0 0.777 0.777 0.777 -0.000 -0.000 0.000 3/13182 410.0 0.758 0.758 0.758 -0.000 -0.000 0.000 3/13182 420.0 0.740 0.740 0.740 -0.000 -0.000 0.000 3/13182 430.0 0.723 0.723 0.723 -0.000 -0.000 0.000 3/13182 440.0 0.706 0.706 0.706 -0.000 -0.000 0.000 3/13182 450.0 0.690 0.690 0.690 -0.000 -0.000 0.000 3/13182 460.0 0.675 0.675 0.675 -0.000 -0.000 0.000 3/13182 470.0 0.661 0.661 0.661 -0.000 -0.000 0.000 3/13182 480.0 0.647 0.647 0.647 -0.000 -0.000 0.000 3/13182 490.0 0.634 0.634 0.634 -0.000 -0.000 0.000 3/13182 500.0 0.621 0.621 0.621 -0.000 -0.000 0.000 3/13182 510.0 0.609 0.609 0.609 -0.000 -0.000 0.000 3/13182 520.0 0.597 0.597 0.597 -0.000 -0.000 0.000 3/13182 530.0 0.586 0.586 0.586 -0.000 -0.000 0.000 3/13182 540.0 0.575 0.575 0.575 -0.000 -0.000 0.000 3/13182 550.0 0.564 0.564 0.564 -0.000 -0.000 0.000 3/13182 560.0 0.554 0.554 0.554 -0.000 -0.000 0.000 3/13182 570.0 0.545 0.545 0.545 -0.000 -0.000 0.000 3/13182 580.0 0.535 0.535 0.535 -0.000 -0.000 0.000 3/13182 590.0 0.526 0.526 0.526 -0.000 -0.000 0.000 3/13182 600.0 0.517 0.517 0.517 -0.000 -0.000 0.000 3/13182 610.0 0.509 0.509 0.509 -0.000 -0.000 0.000 3/13182 620.0 0.500 0.500 0.500 -0.000 -0.000 0.000 3/13182 630.0 0.493 0.493 0.493 -0.000 -0.000 0.000 3/13182 640.0 0.485 0.485 0.485 -0.000 -0.000 0.000 3/13182 650.0 0.477 0.477 0.477 -0.000 -0.000 0.000 3/13182 660.0 0.470 0.470 0.470 -0.000 -0.000 0.000 3/13182 670.0 0.463 0.463 0.463 -0.000 -0.000 0.000 3/13182 680.0 0.456 0.456 0.456 -0.000 -0.000 0.000 3/13182 690.0 0.450 0.450 0.450 -0.000 -0.000 0.000 3/13182 700.0 0.443 0.443 0.443 -0.000 -0.000 0.000 3/13182 710.0 0.437 0.437 0.437 -0.000 -0.000 0.000 3/13182 720.0 0.431 0.431 0.431 -0.000 -0.000 0.000 3/13182 730.0 0.425 0.425 0.425 -0.000 -0.000 0.000 3/13182 740.0 0.419 0.419 0.419 -0.000 -0.000 0.000 3/13182 750.0 0.414 0.414 0.414 -0.000 -0.000 0.000 3/13182 760.0 0.408 0.408 0.408 -0.000 -0.000 0.000 3/13182 770.0 0.403 0.403 0.403 -0.000 -0.000 0.000 3/13182 780.0 0.398 0.398 0.398 -0.000 -0.000 0.000 3/13182 790.0 0.393 0.393 0.393 -0.000 -0.000 0.000 3/13182 800.0 0.388 0.388 0.388 -0.000 -0.000 0.000 3/13182 810.0 0.383 0.383 0.383 -0.000 -0.000 0.000 3/13182 820.0 0.378 0.378 0.378 -0.000 -0.000 0.000 3/13182 830.0 0.374 0.374 0.374 -0.000 -0.000 0.000 3/13182 840.0 0.369 0.369 0.369 -0.000 -0.000 0.000 3/13182 850.0 0.365 0.365 0.365 -0.000 -0.000 0.000 3/13182 860.0 0.361 0.361 0.361 -0.000 -0.000 0.000 3/13182 870.0 0.356 0.356 0.356 -0.000 -0.000 0.000 3/13182 880.0 0.352 0.352 0.352 -0.000 -0.000 0.000 3/13182 890.0 0.348 0.348 0.348 -0.000 -0.000 0.000 3/13182 900.0 0.345 0.345 0.345 -0.000 -0.000 0.000 3/13182 910.0 0.341 0.341 0.341 -0.000 -0.000 0.000 3/13182 920.0 0.337 0.337 0.337 -0.000 -0.000 0.000 3/13182 930.0 0.333 0.333 0.333 -0.000 -0.000 0.000 3/13182 940.0 0.330 0.330 0.330 -0.000 -0.000 0.000 3/13182 950.0 0.326 0.326 0.326 -0.000 -0.000 0.000 3/13182 960.0 0.323 0.323 0.323 -0.000 -0.000 0.000 3/13182 970.0 0.320 0.320 0.320 -0.000 -0.000 0.000 3/13182 980.0 0.316 0.316 0.316 -0.000 -0.000 0.000 3/13182 990.0 0.313 0.313 0.313 -0.000 -0.000 0.000 3/13182 1000.0 0.310 0.310 0.310 -0.000 -0.000 0.000 3/13182 Thermal conductivity related properties were written into "kappa-m131313.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 19:45:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|