----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 18:58:34]------------------------- 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 2.978674054999999 2.978674054999999 b 2.978674054999999 0.000000000000000 2.978674054999999 c 2.978674054999999 2.978674054999999 0.000000000000000 Atomic positions (fractional): *1 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 *2 Cs 0.50000000000000 0.50000000000000 0.50000000000000 132.905 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.957348109999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.957348109999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.957348109999999 Atomic positions (fractional): *1 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 1 2 F 0.00000000000000 0.50000000000000 0.50000000000000 18.998 > 1 3 F 0.50000000000000 0.00000000000000 0.50000000000000 18.998 > 1 4 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 1 *5 Cs 0.50000000000000 0.00000000000000 0.00000000000000 132.905 > 2 6 Cs 0.50000000000000 0.50000000000000 0.50000000000000 132.905 > 2 7 Cs 0.00000000000000 0.00000000000000 0.50000000000000 132.905 > 2 8 Cs 0.00000000000000 0.50000000000000 0.00000000000000 132.905 > 2 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.914696219999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.914696219999998 0.000000000000000 c 0.000000000000000 0.000000000000000 11.914696219999998 Atomic positions (fractional): *1 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.00000000000000 0.00000000000000 18.998 > 1 3 F 0.00000000000000 0.50000000000000 0.00000000000000 18.998 > 1 4 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 1 5 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 > 1 6 F 0.50000000000000 0.00000000000000 0.50000000000000 18.998 > 1 7 F 0.00000000000000 0.50000000000000 0.50000000000000 18.998 > 1 8 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 > 1 9 F 0.00000000000000 0.25000000000000 0.25000000000000 18.998 > 1 10 F 0.50000000000000 0.25000000000000 0.25000000000000 18.998 > 1 11 F 0.00000000000000 0.75000000000000 0.25000000000000 18.998 > 1 12 F 0.50000000000000 0.75000000000000 0.25000000000000 18.998 > 1 13 F 0.00000000000000 0.25000000000000 0.75000000000000 18.998 > 1 14 F 0.50000000000000 0.25000000000000 0.75000000000000 18.998 > 1 15 F 0.00000000000000 0.75000000000000 0.75000000000000 18.998 > 1 16 F 0.50000000000000 0.75000000000000 0.75000000000000 18.998 > 1 17 F 0.25000000000000 0.00000000000000 0.25000000000000 18.998 > 1 18 F 0.75000000000000 0.00000000000000 0.25000000000000 18.998 > 1 19 F 0.25000000000000 0.50000000000000 0.25000000000000 18.998 > 1 20 F 0.75000000000000 0.50000000000000 0.25000000000000 18.998 > 1 21 F 0.25000000000000 0.00000000000000 0.75000000000000 18.998 > 1 22 F 0.75000000000000 0.00000000000000 0.75000000000000 18.998 > 1 23 F 0.25000000000000 0.50000000000000 0.75000000000000 18.998 > 1 24 F 0.75000000000000 0.50000000000000 0.75000000000000 18.998 > 1 25 F 0.25000000000000 0.25000000000000 0.00000000000000 18.998 > 1 26 F 0.75000000000000 0.25000000000000 0.00000000000000 18.998 > 1 27 F 0.25000000000000 0.75000000000000 0.00000000000000 18.998 > 1 28 F 0.75000000000000 0.75000000000000 0.00000000000000 18.998 > 1 29 F 0.25000000000000 0.25000000000000 0.50000000000000 18.998 > 1 30 F 0.75000000000000 0.25000000000000 0.50000000000000 18.998 > 1 31 F 0.25000000000000 0.75000000000000 0.50000000000000 18.998 > 1 32 F 0.75000000000000 0.75000000000000 0.50000000000000 18.998 > 1 *33 Cs 0.25000000000000 0.00000000000000 0.00000000000000 132.905 > 2 34 Cs 0.75000000000000 0.00000000000000 0.00000000000000 132.905 > 2 35 Cs 0.25000000000000 0.50000000000000 0.00000000000000 132.905 > 2 36 Cs 0.75000000000000 0.50000000000000 0.00000000000000 132.905 > 2 37 Cs 0.25000000000000 0.00000000000000 0.50000000000000 132.905 > 2 38 Cs 0.75000000000000 0.00000000000000 0.50000000000000 132.905 > 2 39 Cs 0.25000000000000 0.50000000000000 0.50000000000000 132.905 > 2 40 Cs 0.75000000000000 0.50000000000000 0.50000000000000 132.905 > 2 41 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 2 42 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 2 43 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 2 44 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 2 45 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 2 46 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 2 47 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 2 48 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 2 49 Cs 0.00000000000000 0.00000000000000 0.25000000000000 132.905 > 2 50 Cs 0.50000000000000 0.00000000000000 0.25000000000000 132.905 > 2 51 Cs 0.00000000000000 0.50000000000000 0.25000000000000 132.905 > 2 52 Cs 0.50000000000000 0.50000000000000 0.25000000000000 132.905 > 2 53 Cs 0.00000000000000 0.00000000000000 0.75000000000000 132.905 > 2 54 Cs 0.50000000000000 0.00000000000000 0.75000000000000 132.905 > 2 55 Cs 0.00000000000000 0.50000000000000 0.75000000000000 132.905 > 2 56 Cs 0.50000000000000 0.50000000000000 0.75000000000000 132.905 > 2 57 Cs 0.00000000000000 0.25000000000000 0.00000000000000 132.905 > 2 58 Cs 0.50000000000000 0.25000000000000 0.00000000000000 132.905 > 2 59 Cs 0.00000000000000 0.75000000000000 0.00000000000000 132.905 > 2 60 Cs 0.50000000000000 0.75000000000000 0.00000000000000 132.905 > 2 61 Cs 0.00000000000000 0.25000000000000 0.50000000000000 132.905 > 2 62 Cs 0.50000000000000 0.25000000000000 0.50000000000000 132.905 > 2 63 Cs 0.00000000000000 0.75000000000000 0.50000000000000 132.905 > 2 64 Cs 0.50000000000000 0.75000000000000 0.50000000000000 132.905 > 2 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.4157802 0.0000000 0.0000000 0.0000000 2.4157802 0.0000000 0.0000000 0.0000000 2.4157802 -------------------------- Born effective charges -------------------------- 1 F -1.3277155 0.0000000 0.0000000 0.0000000 -1.3277155 0.0000000 0.0000000 0.0000000 -1.3277155 2 Cs 1.3277155 0.0000000 0.0000000 0.0000000 1.3277155 0.0000000 0.0000000 0.0000000 1.3277155 ---------------------------------------------------------------------------- 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): 0.007 --------------------------------- 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 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 18:58:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:58:37]------------------------- 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 2.978674054999999 2.978674054999999 b 2.978674054999999 0.000000000000000 2.978674054999999 c 2.978674054999999 2.978674054999999 0.000000000000000 Atomic positions (fractional): 1 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 2 Cs 0.50000000000000 0.50000000000000 0.50000000000000 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.914696219999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.914696219999998 0.000000000000000 c 0.000000000000000 0.000000000000000 11.914696219999998 Atomic positions (fractional): 1 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.00000000000000 0.00000000000000 18.998 > 1 3 F 0.00000000000000 0.50000000000000 0.00000000000000 18.998 > 1 4 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 1 5 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 > 1 6 F 0.50000000000000 0.00000000000000 0.50000000000000 18.998 > 1 7 F 0.00000000000000 0.50000000000000 0.50000000000000 18.998 > 1 8 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 > 1 9 F 0.00000000000000 0.25000000000000 0.25000000000000 18.998 > 1 10 F 0.50000000000000 0.25000000000000 0.25000000000000 18.998 > 1 11 F 0.00000000000000 0.75000000000000 0.25000000000000 18.998 > 1 12 F 0.50000000000000 0.75000000000000 0.25000000000000 18.998 > 1 13 F 0.00000000000000 0.25000000000000 0.75000000000000 18.998 > 1 14 F 0.50000000000000 0.25000000000000 0.75000000000000 18.998 > 1 15 F 0.00000000000000 0.75000000000000 0.75000000000000 18.998 > 1 16 F 0.50000000000000 0.75000000000000 0.75000000000000 18.998 > 1 17 F 0.25000000000000 0.00000000000000 0.25000000000000 18.998 > 1 18 F 0.75000000000000 0.00000000000000 0.25000000000000 18.998 > 1 19 F 0.25000000000000 0.50000000000000 0.25000000000000 18.998 > 1 20 F 0.75000000000000 0.50000000000000 0.25000000000000 18.998 > 1 21 F 0.25000000000000 0.00000000000000 0.75000000000000 18.998 > 1 22 F 0.75000000000000 0.00000000000000 0.75000000000000 18.998 > 1 23 F 0.25000000000000 0.50000000000000 0.75000000000000 18.998 > 1 24 F 0.75000000000000 0.50000000000000 0.75000000000000 18.998 > 1 25 F 0.25000000000000 0.25000000000000 0.00000000000000 18.998 > 1 26 F 0.75000000000000 0.25000000000000 0.00000000000000 18.998 > 1 27 F 0.25000000000000 0.75000000000000 0.00000000000000 18.998 > 1 28 F 0.75000000000000 0.75000000000000 0.00000000000000 18.998 > 1 29 F 0.25000000000000 0.25000000000000 0.50000000000000 18.998 > 1 30 F 0.75000000000000 0.25000000000000 0.50000000000000 18.998 > 1 31 F 0.25000000000000 0.75000000000000 0.50000000000000 18.998 > 1 32 F 0.75000000000000 0.75000000000000 0.50000000000000 18.998 > 1 33 Cs 0.25000000000000 0.00000000000000 0.00000000000000 132.905 > 33 34 Cs 0.75000000000000 0.00000000000000 0.00000000000000 132.905 > 33 35 Cs 0.25000000000000 0.50000000000000 0.00000000000000 132.905 > 33 36 Cs 0.75000000000000 0.50000000000000 0.00000000000000 132.905 > 33 37 Cs 0.25000000000000 0.00000000000000 0.50000000000000 132.905 > 33 38 Cs 0.75000000000000 0.00000000000000 0.50000000000000 132.905 > 33 39 Cs 0.25000000000000 0.50000000000000 0.50000000000000 132.905 > 33 40 Cs 0.75000000000000 0.50000000000000 0.50000000000000 132.905 > 33 41 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 33 42 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 33 43 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 33 44 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 33 45 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 33 46 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 33 47 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 33 48 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 33 49 Cs 0.00000000000000 0.00000000000000 0.25000000000000 132.905 > 33 50 Cs 0.50000000000000 0.00000000000000 0.25000000000000 132.905 > 33 51 Cs 0.00000000000000 0.50000000000000 0.25000000000000 132.905 > 33 52 Cs 0.50000000000000 0.50000000000000 0.25000000000000 132.905 > 33 53 Cs 0.00000000000000 0.00000000000000 0.75000000000000 132.905 > 33 54 Cs 0.50000000000000 0.00000000000000 0.75000000000000 132.905 > 33 55 Cs 0.00000000000000 0.50000000000000 0.75000000000000 132.905 > 33 56 Cs 0.50000000000000 0.50000000000000 0.75000000000000 132.905 > 33 57 Cs 0.00000000000000 0.25000000000000 0.00000000000000 132.905 > 33 58 Cs 0.50000000000000 0.25000000000000 0.00000000000000 132.905 > 33 59 Cs 0.00000000000000 0.75000000000000 0.00000000000000 132.905 > 33 60 Cs 0.50000000000000 0.75000000000000 0.00000000000000 132.905 > 33 61 Cs 0.00000000000000 0.25000000000000 0.50000000000000 132.905 > 33 62 Cs 0.50000000000000 0.25000000000000 0.50000000000000 132.905 > 33 63 Cs 0.00000000000000 0.75000000000000 0.50000000000000 132.905 > 33 64 Cs 0.50000000000000 0.75000000000000 0.50000000000000 132.905 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.4157802 0.0000000 0.0000000 0.0000000 2.4157802 0.0000000 0.0000000 0.0000000 2.4157802 -------------------------- Born effective charges -------------------------- 1 F -1.3277155 0.0000000 0.0000000 0.0000000 -1.3277155 0.0000000 0.0000000 0.0000000 -1.3277155 2 Cs 1.3277155 0.0000000 0.0000000 0.0000000 1.3277155 0.0000000 0.0000000 0.0000000 1.3277155 ---------------------------------------------------------------------------- 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: 0.00000008 (yzz) 0.00000008 (yzz) 0.00000008 (yzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:58:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:58:38]------------------------- 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 2.978674054999999 2.978674054999999 b 2.978674054999999 0.000000000000000 2.978674054999999 c 2.978674054999999 2.978674054999999 0.000000000000000 Atomic positions (fractional): 1 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 2 Cs 0.50000000000000 0.50000000000000 0.50000000000000 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.914696219999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.914696219999998 0.000000000000000 c 0.000000000000000 0.000000000000000 11.914696219999998 Atomic positions (fractional): 1 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.00000000000000 0.00000000000000 18.998 > 1 3 F 0.00000000000000 0.50000000000000 0.00000000000000 18.998 > 1 4 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 1 5 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 > 1 6 F 0.50000000000000 0.00000000000000 0.50000000000000 18.998 > 1 7 F 0.00000000000000 0.50000000000000 0.50000000000000 18.998 > 1 8 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 > 1 9 F 0.00000000000000 0.25000000000000 0.25000000000000 18.998 > 1 10 F 0.50000000000000 0.25000000000000 0.25000000000000 18.998 > 1 11 F 0.00000000000000 0.75000000000000 0.25000000000000 18.998 > 1 12 F 0.50000000000000 0.75000000000000 0.25000000000000 18.998 > 1 13 F 0.00000000000000 0.25000000000000 0.75000000000000 18.998 > 1 14 F 0.50000000000000 0.25000000000000 0.75000000000000 18.998 > 1 15 F 0.00000000000000 0.75000000000000 0.75000000000000 18.998 > 1 16 F 0.50000000000000 0.75000000000000 0.75000000000000 18.998 > 1 17 F 0.25000000000000 0.00000000000000 0.25000000000000 18.998 > 1 18 F 0.75000000000000 0.00000000000000 0.25000000000000 18.998 > 1 19 F 0.25000000000000 0.50000000000000 0.25000000000000 18.998 > 1 20 F 0.75000000000000 0.50000000000000 0.25000000000000 18.998 > 1 21 F 0.25000000000000 0.00000000000000 0.75000000000000 18.998 > 1 22 F 0.75000000000000 0.00000000000000 0.75000000000000 18.998 > 1 23 F 0.25000000000000 0.50000000000000 0.75000000000000 18.998 > 1 24 F 0.75000000000000 0.50000000000000 0.75000000000000 18.998 > 1 25 F 0.25000000000000 0.25000000000000 0.00000000000000 18.998 > 1 26 F 0.75000000000000 0.25000000000000 0.00000000000000 18.998 > 1 27 F 0.25000000000000 0.75000000000000 0.00000000000000 18.998 > 1 28 F 0.75000000000000 0.75000000000000 0.00000000000000 18.998 > 1 29 F 0.25000000000000 0.25000000000000 0.50000000000000 18.998 > 1 30 F 0.75000000000000 0.25000000000000 0.50000000000000 18.998 > 1 31 F 0.25000000000000 0.75000000000000 0.50000000000000 18.998 > 1 32 F 0.75000000000000 0.75000000000000 0.50000000000000 18.998 > 1 33 Cs 0.25000000000000 0.00000000000000 0.00000000000000 132.905 > 33 34 Cs 0.75000000000000 0.00000000000000 0.00000000000000 132.905 > 33 35 Cs 0.25000000000000 0.50000000000000 0.00000000000000 132.905 > 33 36 Cs 0.75000000000000 0.50000000000000 0.00000000000000 132.905 > 33 37 Cs 0.25000000000000 0.00000000000000 0.50000000000000 132.905 > 33 38 Cs 0.75000000000000 0.00000000000000 0.50000000000000 132.905 > 33 39 Cs 0.25000000000000 0.50000000000000 0.50000000000000 132.905 > 33 40 Cs 0.75000000000000 0.50000000000000 0.50000000000000 132.905 > 33 41 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 33 42 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 33 43 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 33 44 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 33 45 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 33 46 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 33 47 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 33 48 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 33 49 Cs 0.00000000000000 0.00000000000000 0.25000000000000 132.905 > 33 50 Cs 0.50000000000000 0.00000000000000 0.25000000000000 132.905 > 33 51 Cs 0.00000000000000 0.50000000000000 0.25000000000000 132.905 > 33 52 Cs 0.50000000000000 0.50000000000000 0.25000000000000 132.905 > 33 53 Cs 0.00000000000000 0.00000000000000 0.75000000000000 132.905 > 33 54 Cs 0.50000000000000 0.00000000000000 0.75000000000000 132.905 > 33 55 Cs 0.00000000000000 0.50000000000000 0.75000000000000 132.905 > 33 56 Cs 0.50000000000000 0.50000000000000 0.75000000000000 132.905 > 33 57 Cs 0.00000000000000 0.25000000000000 0.00000000000000 132.905 > 33 58 Cs 0.50000000000000 0.25000000000000 0.00000000000000 132.905 > 33 59 Cs 0.00000000000000 0.75000000000000 0.00000000000000 132.905 > 33 60 Cs 0.50000000000000 0.75000000000000 0.00000000000000 132.905 > 33 61 Cs 0.00000000000000 0.25000000000000 0.50000000000000 132.905 > 33 62 Cs 0.50000000000000 0.25000000000000 0.50000000000000 132.905 > 33 63 Cs 0.00000000000000 0.75000000000000 0.50000000000000 132.905 > 33 64 Cs 0.50000000000000 0.75000000000000 0.50000000000000 132.905 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.4157802 0.0000000 0.0000000 0.0000000 2.4157802 0.0000000 0.0000000 0.0000000 2.4157802 -------------------------- Born effective charges -------------------------- 1 F -1.3277155 0.0000000 0.0000000 0.0000000 -1.3277155 0.0000000 0.0000000 0.0000000 -1.3277155 2 Cs 1.3277155 0.0000000 0.0000000 0.0000000 1.3277155 0.0000000 0.0000000 0.0000000 1.3277155 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000008 (yzz) 0.00000008 (yzz) 0.00000008 (yzz) 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 ... [ 15 15 15 ] 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: 1.11, Number of G-points: 307, Lambda: 0.18 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/120) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 120 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 3.512 ( 0.000 0.000 0.000) 0.000 3.512 ( 0.000 0.000 0.000) 0.000 3.512 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/120) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.313 ( -9.139 9.139 9.139) 15.829 0.313 ( -9.139 9.139 9.139) 15.829 0.549 ( -16.188 16.188 16.188) 28.038 3.514 ( -0.272 0.272 0.272) 0.470 3.514 ( -0.272 0.272 0.272) 0.470 6.967 ( 2.124 -2.124 -2.124) 3.679 ======================= Grid point 2 (3/120) ======================= q-point: ( 0.13 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.607 ( -8.271 8.271 8.271) 14.326 0.607 ( -8.271 8.271 8.271) 14.326 1.081 ( -15.364 15.364 15.364) 26.611 3.541 ( -1.525 1.525 1.525) 2.641 3.541 ( -1.525 1.525 1.525) 2.641 6.873 ( 3.245 -3.245 -3.245) 5.620 ======================= Grid point 3 (4/120) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.861 ( -6.806 6.806 6.806) 11.788 0.861 ( -6.806 6.806 6.806) 11.788 1.573 ( -13.822 13.822 13.822) 23.940 3.627 ( -3.674 3.674 3.674) 6.364 3.627 ( -3.674 3.674 3.674) 6.364 6.765 ( 2.966 -2.966 -2.966) 5.138 ======================= Grid point 4 (5/120) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.061 ( -5.082 5.082 5.082) 8.803 1.061 ( -5.082 5.082 5.082) 8.803 2.000 ( -11.488 11.488 11.488) 19.898 3.784 ( -5.470 5.470 5.470) 9.475 3.784 ( -5.470 5.470 5.470) 9.475 6.685 ( 1.715 -1.715 -1.715) 2.971 ======================= Grid point 5 (6/120) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.204 ( -3.488 3.488 3.488) 6.041 1.204 ( -3.488 3.488 3.488) 6.041 2.337 ( -8.506 8.506 8.506) 14.733 3.977 ( -5.699 5.699 5.699) 9.871 3.977 ( -5.699 5.699 5.699) 9.871 6.651 ( 0.392 -0.392 -0.392) 0.678 ======================= Grid point 6 (7/120) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.297 ( -2.069 2.069 2.069) 3.584 1.297 ( -2.069 2.069 2.069) 3.584 2.567 ( -5.173 5.173 5.173) 8.960 4.147 ( -4.182 4.182 4.182) 7.244 4.147 ( -4.182 4.182 4.182) 7.244 6.651 ( -0.284 0.284 0.284) 0.491 ======================= Grid point 7 (8/120) ======================= q-point: ( 0.47 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.344 ( -0.693 0.693 0.693) 1.200 1.344 ( -0.693 0.693 0.693) 1.200 2.683 ( -1.730 1.730 1.730) 2.996 4.245 ( -1.519 1.519 1.519) 2.631 4.245 ( -1.519 1.519 1.519) 2.631 6.661 ( -0.201 0.201 0.201) 0.348 ======================= Grid point 16 (9/120) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.259 ( 0.000 -0.000 11.316) 11.316 0.259 ( 0.000 -0.000 11.316) 11.316 0.717 ( 0.000 -0.000 30.766) 30.766 3.531 ( 0.000 -0.000 1.700) 1.700 3.531 ( 0.000 -0.000 1.700) 1.700 6.932 ( -0.000 0.000 -6.502) 6.502 ======================= Grid point 17 (10/120) ======================= q-point: ( 0.13 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.474 ( -7.205 7.205 8.604) 13.336 0.527 ( -9.857 9.857 8.656) 16.409 1.100 ( -4.866 4.866 26.467) 27.347 3.543 ( 0.410 -0.410 2.603) 2.667 3.557 ( -0.341 0.341 2.603) 2.647 6.841 ( 0.223 -0.223 -9.170) 9.176 ======================= Grid point 18 (11/120) ======================= q-point: ( 0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.732 ( -7.920 7.920 6.461) 12.930 0.825 ( -7.802 7.802 8.417) 13.877 1.509 ( -8.123 8.123 20.173) 23.215 3.596 ( -2.171 2.171 3.955) 5.007 3.616 ( -1.893 1.893 3.867) 4.703 6.727 ( 0.009 -0.009 -10.067) 10.067 ======================= Grid point 19 (12/120) ======================= q-point: ( 0.27 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.962 ( -6.714 6.714 5.025) 10.743 1.056 ( -4.590 4.590 8.149) 10.418 1.901 ( -9.450 9.450 14.145) 19.460 3.730 ( -4.910 4.910 5.475) 8.842 3.732 ( -4.102 4.102 4.864) 7.570 6.628 ( -1.258 1.258 -9.813) 9.973 ======================= Grid point 20 (13/120) ======================= q-point: ( 0.33 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.142 ( -4.825 4.825 3.939) 7.879 1.217 ( -2.175 2.175 7.318) 7.939 2.237 ( -8.758 8.758 8.979) 15.298 3.899 ( -5.576 5.576 4.873) 9.269 3.920 ( -5.945 5.945 5.753) 10.187 6.569 ( -3.003 3.003 -9.330) 10.251 ======================= Grid point 21 (14/120) ======================= q-point: ( 0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.266 ( -2.881 2.881 2.949) 5.029 1.322 ( -0.501 0.501 6.285) 6.325 2.486 ( -6.665 6.665 4.510) 10.450 4.074 ( -5.321 5.321 3.810) 8.434 4.102 ( -4.924 4.924 4.056) 8.059 6.549 ( -4.398 4.398 -9.204) 11.108 ======================= Grid point 22 (15/120) ======================= q-point: ( 0.47 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.337 ( -1.099 1.099 1.846) 2.413 1.381 ( 0.914 -0.914 5.057) 5.220 2.633 ( -3.825 3.825 0.586) 5.441 4.207 ( -3.296 3.296 2.106) 5.115 4.215 ( -2.608 2.608 0.739) 3.762 6.552 ( -4.951 4.951 -9.294) 11.636 ======================= Grid point 23 (16/120) ======================= q-point: (-0.47 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.358 ( 0.489 -0.489 0.635) 0.939 1.393 ( 2.304 -2.304 3.449) 4.745 2.670 ( -0.609 0.609 -2.856) 2.983 4.230 ( 0.028 -0.028 -3.204) 3.204 4.259 ( -0.085 0.085 0.178) 0.214 6.558 ( -4.691 4.691 -9.011) 11.189 ======================= Grid point 24 (17/120) ======================= q-point: (-0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.331 ( 1.897 -1.897 -0.472) 2.724 1.354 ( 3.628 -3.628 1.282) 5.288 2.596 ( 2.848 -2.848 -5.760) 7.028 4.148 ( 2.298 -2.298 -6.440) 7.214 4.212 ( 3.448 -3.448 -1.721) 5.171 6.561 ( -4.086 4.086 -7.897) 9.786 ======================= Grid point 25 (18/120) ======================= q-point: (-0.33 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.258 ( 4.789 -4.789 -1.603) 6.959 1.264 ( 3.257 -3.257 -1.256) 4.774 2.415 ( 6.490 -6.490 -7.861) 12.085 3.997 ( 3.798 -3.798 -7.659) 9.355 4.073 ( 6.234 -6.234 -3.269) 9.403 6.570 ( -3.787 3.787 -5.918) 7.981 ======================= Grid point 26 (19/120) ======================= q-point: (-0.27 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.102 ( 5.786 -5.786 -5.147) 9.666 1.157 ( 4.883 -4.883 -1.663) 7.103 2.134 ( 10.215 -10.215 -8.679) 16.853 3.824 ( 4.254 -4.254 -6.234) 8.663 3.877 ( 7.174 -7.174 -3.938) 10.883 6.605 ( -4.160 4.160 -3.461) 6.825 ======================= Grid point 27 (20/120) ======================= q-point: (-0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( 6.689 -6.689 -8.494) 12.713 1.005 ( 7.048 -7.048 -1.761) 10.122 1.771 ( 13.809 -13.809 -7.770) 21.017 3.682 ( 3.674 -3.674 -2.969) 5.984 3.686 ( 5.780 -5.780 -3.307) 8.818 6.681 ( -4.906 4.906 -1.250) 7.050 ======================= Grid point 28 (21/120) ======================= q-point: (-0.13 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.622 ( 7.631 -7.631 -9.146) 14.147 0.801 ( 9.504 -9.504 -1.435) 13.517 1.352 ( 16.984 -16.984 -5.001) 24.534 3.559 ( 2.982 -2.982 -1.668) 4.534 3.596 ( 2.592 -2.592 -0.110) 3.667 6.790 ( -5.198 5.198 -0.024) 7.352 ======================= Grid point 29 (22/120) ======================= q-point: (-0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.373 ( 8.483 -8.483 0.000) 11.997 0.555 ( 11.479 -11.479 0.000) 16.234 0.913 ( 19.327 -19.327 0.000) 27.333 3.512 ( 0.675 -0.675 0.000) 0.954 3.551 ( 1.692 -1.692 0.000) 2.392 6.900 ( -4.329 4.329 -0.000) 6.122 ======================= Grid point 32 (23/120) ======================= q-point: ( 0.13 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.502 ( 0.000 -0.000 10.301) 10.301 0.502 ( 0.000 -0.000 10.301) 10.301 1.353 ( 0.000 -0.000 25.577) 25.577 3.581 ( 0.000 -0.000 2.574) 2.574 3.581 ( 0.000 -0.000 2.574) 2.574 6.708 ( -0.000 0.000 -13.703) 13.703 ======================= Grid point 33 (24/120) ======================= q-point: ( 0.20 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.671 ( -4.791 4.791 8.647) 10.985 0.723 ( -8.359 8.359 8.678) 14.665 1.641 ( -2.048 2.048 21.264) 21.460 3.612 ( -0.422 0.422 3.297) 3.350 3.622 ( -1.045 1.045 2.967) 3.314 6.553 ( -1.583 1.583 -16.758) 16.907 ======================= Grid point 34 (25/120) ======================= q-point: ( 0.27 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.882 ( -6.033 6.033 6.739) 10.872 1.008 ( -7.972 7.972 8.047) 13.851 1.915 ( -4.107 4.107 15.417) 16.475 3.694 ( -3.225 3.225 4.372) 6.318 3.702 ( -2.936 2.936 3.584) 5.485 6.413 ( -3.576 3.576 -18.234) 18.922 ======================= Grid point 35 (26/120) ======================= q-point: ( 0.33 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.079 ( -5.311 5.311 5.248) 9.163 1.240 ( -4.418 4.418 8.316) 10.401 2.168 ( -6.016 6.016 9.212) 12.540 3.832 ( -4.821 4.821 3.799) 7.804 3.847 ( -5.573 5.573 4.553) 9.102 6.310 ( -5.802 5.802 -18.766) 20.481 ======================= Grid point 36 (27/120) ======================= q-point: ( 0.40 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.232 ( -3.690 3.690 4.036) 6.597 1.394 ( -1.117 1.117 8.415) 8.562 2.382 ( -6.426 6.426 3.729) 9.823 3.992 ( -5.607 5.607 3.273) 8.578 4.022 ( -5.659 5.659 3.045) 8.562 6.253 ( -7.853 7.853 -18.852) 21.880 ======================= Grid point 37 (28/120) ======================= q-point: ( 0.47 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.332 ( -1.797 1.797 2.873) 3.835 1.482 ( 1.255 -1.255 7.760) 7.960 2.530 ( -5.149 5.149 -0.695) 7.315 4.141 ( -4.731 4.731 2.191) 7.040 4.147 ( -3.724 3.724 -0.139) 5.268 6.237 ( -9.227 9.227 -18.136) 22.342 ======================= Grid point 38 (29/120) ======================= q-point: ( 0.53 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.377 ( 0.020 -0.020 1.661) 1.661 1.511 ( 3.126 -3.126 6.112) 7.544 2.593 ( -2.788 2.788 -4.066) 5.664 4.177 ( -1.061 1.061 -4.125) 4.389 4.240 ( -2.270 2.270 0.883) 3.330 6.257 ( -9.506 9.506 -16.014) 20.909 ======================= Grid point 39 (30/120) ======================= q-point: (-0.40 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.371 ( 1.561 -1.561 0.531) 2.270 1.477 ( 4.750 -4.750 3.415) 7.536 2.563 ( 0.204 -0.204 -6.251) 6.258 4.109 ( 1.169 -1.169 -7.214) 7.401 4.255 ( 1.248 -1.248 -0.448) 1.821 6.301 ( -8.678 8.678 -12.640) 17.617 ======================= Grid point 40 (31/120) ======================= q-point: (-0.33 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.323 ( 2.787 -2.787 -0.290) 3.953 1.374 ( 6.144 -6.144 -0.068) 8.689 2.446 ( 3.621 -3.621 -6.915) 8.605 3.979 ( 2.528 -2.528 -7.859) 8.634 4.173 ( 4.905 -4.905 -1.587) 7.115 6.361 ( -7.369 7.369 -8.740) 13.601 ======================= Grid point 41 (32/120) ======================= q-point: (-0.27 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.203 ( 7.316 -7.316 -3.304) 10.861 1.242 ( 3.922 -3.922 -0.662) 5.586 2.251 ( 7.334 -7.334 -5.867) 11.917 3.836 ( 3.029 -3.029 -5.823) 7.229 4.010 ( 7.462 -7.462 -2.107) 10.761 6.437 ( -6.384 6.384 -4.974) 10.308 ======================= Grid point 42 (33/120) ======================= q-point: (-0.20 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( 8.292 -8.292 -4.162) 12.443 1.132 ( 5.397 -5.397 -0.580) 7.655 1.991 ( 11.119 -11.119 -3.431) 16.094 3.723 ( 2.883 -2.883 -2.440) 4.751 3.813 ( 7.807 -7.807 -1.552) 11.150 6.537 ( -6.026 6.026 -1.882) 8.727 ======================= Grid point 43 (34/120) ======================= q-point: (-0.13 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( 8.789 -8.789 0.000) 12.430 0.985 ( 7.444 -7.444 0.000) 10.527 1.682 ( 14.563 -14.563 0.000) 20.596 3.648 ( 5.836 -5.836 0.000) 8.254 3.650 ( 2.573 -2.573 0.000) 3.639 6.662 ( -5.875 5.875 -0.000) 8.308 ======================= Grid point 48 (35/120) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.717 ( 0.000 -0.000 8.843) 8.843 0.717 ( 0.000 -0.000 8.843) 8.843 1.848 ( 0.000 -0.000 18.485) 18.485 3.638 ( 0.000 -0.000 2.318) 2.318 3.638 ( 0.000 -0.000 2.318) 2.318 6.313 ( -0.000 0.000 -21.596) 21.596 ======================= Grid point 49 (36/120) ======================= q-point: ( 0.27 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.853 ( -3.559 3.559 7.533) 9.060 0.908 ( -7.672 7.672 7.758) 13.338 2.037 ( -0.512 0.512 14.032) 14.051 3.679 ( -1.650 1.650 2.505) 3.423 3.681 ( -1.736 1.736 2.179) 3.282 6.088 ( -3.229 3.229 -24.709) 25.127 ======================= Grid point 50 (37/120) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.026 ( -4.830 4.830 5.998) 9.090 1.183 ( -8.420 8.420 7.500) 14.073 2.185 ( -1.520 1.520 8.594) 8.859 3.768 ( -3.825 3.825 2.194) 5.837 3.777 ( -4.345 4.345 2.881) 6.787 5.911 ( -6.583 6.583 -26.328) 27.925 ======================= Grid point 51 (38/120) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.191 ( -4.321 4.321 4.667) 7.689 1.426 ( -5.067 5.067 8.155) 10.857 2.303 ( -3.398 3.398 2.815) 5.569 3.897 ( -5.419 5.419 1.952) 7.909 3.923 ( -5.634 5.634 2.152) 8.253 5.796 ( -9.621 9.621 -26.614) 29.891 ======================= Grid point 52 (39/120) ======================= q-point: ( 0.47 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.317 ( -2.796 2.796 3.463) 5.256 1.585 ( -0.864 0.864 8.439) 8.527 2.398 ( -4.711 4.711 -2.287) 7.044 4.043 ( -5.758 5.758 1.414) 8.265 4.051 ( -4.413 4.413 -0.339) 6.251 5.751 ( -12.219 12.219 -24.846) 30.264 ======================= Grid point 53 (40/120) ======================= q-point: ( 0.53 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.391 ( -0.895 0.895 2.269) 2.598 1.653 ( 2.546 -2.546 7.053) 7.919 2.457 ( -4.368 4.368 -5.607) 8.342 4.097 ( -1.773 1.773 -4.096) 4.803 4.173 ( -4.481 4.481 0.762) 6.383 5.789 ( -13.708 13.708 -20.274) 28.051 ======================= Grid point 54 (41/120) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.409 ( 0.895 -0.895 1.148) 1.709 1.630 ( 4.979 -4.979 3.884) 8.042 2.466 ( -2.494 2.494 -6.596) 7.480 4.047 ( 0.469 -0.469 -6.765) 6.798 4.250 ( -1.666 1.666 0.105) 2.359 5.902 ( -13.273 13.273 -14.147) 23.505 ======================= Grid point 55 (42/120) ======================= q-point: (-0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.380 ( 2.285 -2.285 0.302) 3.245 1.521 ( 6.677 -6.677 0.303) 9.448 2.422 ( 0.393 -0.393 -5.442) 5.470 3.944 ( 1.716 -1.716 -6.457) 6.898 4.243 ( 2.108 -2.108 -0.464) 3.018 6.054 ( -11.326 11.326 -8.327) 18.052 ======================= Grid point 56 (43/120) ======================= q-point: (-0.27 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.318 ( 3.268 -3.268 -0.096) 4.622 1.348 ( 7.868 -7.868 -1.464) 11.223 2.327 ( 3.855 -3.855 -2.989) 6.218 3.840 ( 2.257 -2.257 -3.610) 4.819 4.147 ( 5.751 -5.751 -0.644) 8.158 6.216 ( -9.022 9.022 -3.540) 13.242 ======================= Grid point 57 (44/120) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.152 ( 8.552 -8.552 0.000) 12.095 1.235 ( 4.154 -4.154 0.000) 5.875 2.182 ( 7.561 -7.561 0.000) 10.693 3.767 ( 2.492 -2.492 0.000) 3.524 3.986 ( 7.937 -7.937 0.000) 11.224 6.378 ( -7.215 7.215 -0.000) 10.204 ======================= Grid point 64 (45/120) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.895 ( 0.000 -0.000 7.095) 7.095 0.895 ( 0.000 -0.000 7.095) 7.095 2.176 ( 0.000 -0.000 10.812) 10.812 3.679 ( 0.000 -0.000 1.289) 1.289 3.679 ( 0.000 -0.000 1.289) 1.289 5.746 ( -0.000 0.000 -28.722) 28.722 ======================= Grid point 65 (46/120) ======================= q-point: ( 0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.004 ( -2.945 2.945 5.927) 7.244 1.066 ( -7.750 7.750 6.276) 12.630 2.267 ( 0.598 -0.598 6.476) 6.531 3.716 ( -2.228 2.228 0.896) 3.276 3.720 ( -2.638 2.638 1.190) 3.916 5.461 ( -4.369 4.369 -30.614) 31.232 ======================= Grid point 66 (47/120) ======================= q-point: ( 0.40 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.146 ( -4.174 4.174 4.655) 7.518 1.339 ( -9.473 9.473 6.291) 14.800 2.298 ( 0.406 -0.406 1.470) 1.578 3.799 ( -4.399 4.399 0.662) 6.257 3.823 ( -4.956 4.956 1.345) 7.136 5.262 ( -8.545 8.545 -30.684) 32.978 ======================= Grid point 67 (48/120) ======================= q-point: ( 0.47 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.283 ( -3.723 3.723 3.473) 6.307 1.598 ( -6.404 6.404 7.085) 11.499 2.292 ( -1.279 1.279 -3.768) 4.180 3.922 ( -5.833 5.833 0.419) 8.260 3.948 ( -4.709 4.709 0.373) 6.670 5.166 ( -12.660 12.660 -28.042) 33.270 ======================= Grid point 68 (49/120) ======================= q-point: ( 0.53 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.383 ( -2.192 2.192 2.329) 3.877 1.761 ( -0.656 0.656 7.095) 7.155 2.284 ( -3.975 3.975 -7.612) 9.462 4.015 ( -2.038 2.038 -2.621) 3.895 4.060 ( -5.960 5.960 0.218) 8.432 5.214 ( -16.269 16.269 -21.134) 31.242 ======================= Grid point 69 (50/120) ======================= q-point: (-0.40 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.431 ( -0.300 0.300 1.247) 1.318 1.778 ( 4.328 -4.328 3.725) 7.164 2.306 ( -5.038 5.038 -6.697) 9.778 3.988 ( 0.244 -0.244 -4.730) 4.742 4.181 ( -4.446 4.446 0.070) 6.287 5.407 ( -17.158 17.158 -12.455) 27.275 ======================= Grid point 70 (51/120) ======================= q-point: (-0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.427 ( 1.372 -1.372 0.409) 1.983 1.673 ( 6.520 -6.520 0.368) 9.227 2.344 ( -2.956 2.956 -3.242) 5.291 3.920 ( 1.310 -1.310 -3.447) 3.913 4.249 ( -1.406 1.406 -0.058) 1.989 5.677 ( -15.304 15.304 -5.289) 22.280 ======================= Grid point 71 (52/120) ======================= q-point: (-0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.384 ( 2.539 -2.539 0.000) 3.591 1.515 ( 7.524 -7.524 0.000) 10.640 2.356 ( 0.311 -0.311 0.000) 0.439 3.865 ( 1.813 -1.813 0.000) 2.564 4.238 ( 2.405 -2.405 0.000) 3.401 5.958 ( -12.194 12.194 -0.000) 17.245 ======================= Grid point 80 (53/120) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.033 ( 0.000 -0.000 5.148) 5.148 1.033 ( 0.000 -0.000 5.148) 5.148 2.331 ( 0.000 -0.000 3.062) 3.062 3.695 ( 0.000 -0.000 0.200) 0.200 3.695 ( 0.000 -0.000 0.200) 0.200 5.060 ( -0.000 0.000 -31.477) 31.477 ======================= Grid point 81 (54/120) ======================= q-point: ( 0.40 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.116 ( -2.678 2.678 4.050) 5.545 1.186 ( -8.258 8.258 4.411) 12.484 2.327 ( 1.356 -1.356 -1.053) 2.187 3.723 ( -2.475 2.475 -0.092) 3.502 3.736 ( -3.462 3.462 0.403) 4.913 4.767 ( -4.579 4.579 -29.850) 30.544 ======================= Grid point 82 (55/120) ======================= q-point: ( 0.47 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.232 ( -3.882 3.882 2.932) 6.224 1.459 ( -10.884 10.884 4.356) 15.997 2.256 ( 1.789 -1.789 -4.801) 5.426 3.803 ( -4.673 4.673 -0.203) 6.611 3.850 ( -5.115 5.115 1.485) 7.385 4.603 ( -9.296 9.296 -26.482) 29.566 ======================= Grid point 83 (56/120) ======================= q-point: ( 0.53 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.343 ( -3.422 3.422 1.849) 5.181 1.737 ( -8.476 8.476 5.251) 13.087 2.153 ( 0.829 -0.829 -7.679) 7.768 3.923 ( -6.063 6.063 -0.178) 8.576 3.953 ( -2.250 2.250 0.332) 3.199 4.623 ( -15.774 15.774 -18.631) 29.064 ======================= Grid point 84 (57/120) ======================= q-point: ( 0.60 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.419 ( -1.889 1.889 0.820) 2.795 1.900 ( 1.657 -1.657 5.193) 5.697 2.098 ( -5.989 5.989 -7.407) 11.251 3.958 ( 0.356 -0.356 -1.756) 1.827 4.060 ( -6.103 6.103 -0.066) 8.632 4.879 ( -19.257 19.257 -7.830) 28.337 ======================= Grid point 85 (58/120) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.445 ( -0.092 0.092 -0.000) 0.130 1.817 ( 5.891 -5.891 0.000) 8.331 2.221 ( -6.261 6.261 -0.000) 8.855 3.928 ( 1.039 -1.039 0.000) 1.470 4.181 ( -4.459 4.459 -0.000) 6.306 5.265 ( -18.392 18.392 -0.000) 26.011 ======================= Grid point 96 (59/120) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.125 ( 0.000 -0.000 3.095) 3.095 1.125 ( 0.000 -0.000 3.095) 3.095 2.315 ( -0.000 0.000 -4.234) 4.234 3.692 ( -0.000 0.000 -0.346) 0.346 3.692 ( -0.000 0.000 -0.346) 0.346 4.410 ( -0.000 0.000 -24.670) 24.670 ======================= Grid point 97 (60/120) ======================= q-point: ( 0.47 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.184 ( -2.593 2.593 2.042) 4.198 1.261 ( -8.821 8.821 2.279) 12.681 2.238 ( 1.515 -1.515 -5.803) 6.186 3.717 ( -2.548 2.548 -0.342) 3.620 3.749 ( -4.965 4.965 0.974) 7.088 4.204 ( -3.066 3.066 -18.862) 19.354 ======================= Grid point 98 (61/120) ======================= q-point: ( 0.53 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.276 ( -3.788 3.788 0.999) 5.449 1.528 ( -12.172 12.172 1.664) 17.294 2.133 ( 2.519 -2.519 -4.268) 5.559 3.797 ( -4.757 4.757 -0.198) 6.731 3.915 ( -4.561 4.561 4.991) 8.156 4.137 ( -9.665 9.665 -14.510) 19.933 ======================= Grid point 99 (62/120) ======================= q-point: (-0.40 -0.60 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.364 ( -3.333 3.333 -0.000) 4.714 1.812 ( -11.633 11.633 -0.000) 16.451 2.036 ( 3.824 -3.824 0.000) 5.409 3.920 ( -6.135 6.135 -0.000) 8.676 3.961 ( 0.507 -0.507 0.000) 0.717 4.402 ( -18.537 18.537 -0.000) 26.216 ======================= Grid point 113 (63/120) ======================= q-point: ( 0.47 0.47 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.171 ( 0.000 -0.000 1.028) 1.028 1.171 ( 0.000 -0.000 1.028) 1.028 2.194 ( -0.000 0.000 -4.422) 4.422 3.685 ( -0.000 0.000 -0.215) 0.215 3.685 ( -0.000 0.000 -0.215) 0.215 4.027 ( -0.000 0.000 -8.746) 8.746 ======================= Grid point 114 (64/120) ======================= q-point: (-0.47 -0.53 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.207 ( -2.579 2.579 -0.000) 3.647 1.287 ( -9.072 9.072 -0.000) 12.830 2.153 ( 1.343 -1.343 0.000) 1.900 3.713 ( -2.555 2.555 -0.000) 3.614 3.773 ( -7.900 7.900 -0.000) 11.172 3.976 ( 0.162 -0.162 0.000) 0.229 ======================= Grid point 262 (65/120) ======================= q-point: ( 0.20 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.582 ( 0.000 6.554 9.582) 11.609 0.743 ( 0.000 14.453 7.345) 16.212 1.423 ( 0.000 7.175 22.822) 23.923 3.572 ( 0.000 0.627 4.113) 4.160 3.601 ( 0.000 1.679 2.570) 3.069 6.720 ( -0.000 0.003 -11.817) 11.817 ======================= Grid point 263 (66/120) ======================= q-point: ( 0.27 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.803 ( -5.894 7.339 8.183) 12.472 0.973 ( -2.092 9.803 6.918) 12.179 1.755 ( -3.210 8.555 17.210) 19.485 3.658 ( -1.245 3.204 3.637) 5.005 3.668 ( -1.774 3.932 5.121) 6.696 6.589 ( -1.350 0.623 -12.938) 13.023 ======================= Grid point 264 (67/120) ======================= q-point: ( 0.33 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.032 ( -5.054 7.363 6.254) 10.903 1.159 ( -2.624 4.660 7.198) 8.968 2.064 ( -5.815 8.519 11.403) 15.376 3.764 ( -4.829 3.290 3.449) 6.786 3.832 ( -2.740 7.707 6.487) 10.440 6.482 ( -3.706 1.548 -13.231) 13.828 ======================= Grid point 265 (68/120) ======================= q-point: ( 0.40 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( -2.342 6.192 4.136) 7.806 1.302 ( -1.722 1.742 7.759) 8.136 2.323 ( -7.115 6.941 6.208) 11.719 3.911 ( -7.540 3.369 3.307) 8.896 4.023 ( -2.803 8.048 5.364) 10.070 6.412 ( -6.668 2.134 -13.452) 15.165 ======================= Grid point 266 (69/120) ======================= q-point: ( 0.47 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.317 ( -0.670 3.530 2.736) 4.516 1.408 ( 0.879 1.121 7.289) 7.427 2.510 ( -6.682 4.416 1.794) 8.207 4.066 ( -7.870 2.548 2.257) 8.574 4.174 ( -1.809 5.762 2.622) 6.584 6.375 ( -9.652 1.860 -13.716) 16.874 ======================= Grid point 267 (70/120) ======================= q-point: ( 0.53 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.368 ( 0.519 1.081 1.690) 2.072 1.466 ( 3.644 0.475 5.790) 6.858 2.607 ( -4.788 1.503 -1.881) 5.359 4.176 ( -5.301 0.856 -0.211) 5.374 4.244 ( -0.589 2.145 -0.249) 2.238 6.359 ( -12.070 0.736 -13.441) 18.080 ======================= Grid point 278 (71/120) ======================= q-point: ( 0.27 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.788 ( 0.000 5.967 8.654) 10.512 0.906 ( 0.000 12.444 7.232) 14.393 1.874 ( 0.000 2.892 16.980) 17.225 3.658 ( 0.000 1.690 2.333) 2.881 3.671 ( 0.000 3.378 4.233) 5.416 6.366 ( -0.000 3.879 -19.901) 20.275 ======================= Grid point 279 (72/120) ======================= q-point: ( 0.33 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.977 ( -3.255 7.262 7.232) 10.753 1.129 ( -3.694 8.717 7.017) 11.784 2.081 ( -1.710 3.943 11.512) 12.289 3.720 ( -2.837 2.452 2.261) 4.378 3.789 ( -1.254 7.213 4.825) 8.768 6.203 ( -2.862 5.938 -21.624) 22.606 ======================= Grid point 280 (73/120) ======================= q-point: ( 0.40 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.162 ( -2.400 6.890 5.350) 9.048 1.330 ( -4.354 3.972 7.949) 9.896 2.258 ( -3.891 4.792 5.752) 8.438 3.828 ( -6.382 2.917 2.199) 7.354 3.953 ( -1.978 8.975 4.020) 10.031 6.081 ( -6.277 7.313 -22.427) 24.410 ======================= Grid point 281 (74/120) ======================= q-point: ( 0.47 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.299 ( -1.007 4.841 3.851) 6.267 1.486 ( -1.680 1.143 8.427) 8.669 2.400 ( -5.633 4.485 0.571) 7.223 3.967 ( -8.300 2.721 1.642) 8.887 4.103 ( -1.767 7.594 1.646) 7.969 6.006 ( -9.990 7.683 -22.235) 25.558 ======================= Grid point 282 (75/120) ======================= q-point: ( 0.53 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.379 ( 0.288 2.343 2.675) 3.568 1.577 ( 2.016 -0.585 7.485) 7.774 2.492 ( -5.802 2.997 -3.414) 7.368 4.091 ( -6.821 1.543 -0.333) 7.001 4.190 ( -1.483 4.317 -0.923) 4.657 5.981 ( -13.606 6.810 -20.276) 25.350 ======================= Grid point 283 (76/120) ======================= q-point: (-0.40 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.405 ( 1.618 0.059 1.573) 2.258 1.593 ( 5.046 -2.137 4.985) 7.408 2.517 ( -4.215 0.806 -5.832) 7.241 4.111 ( -1.316 -0.218 -5.521) 5.680 4.233 ( -2.697 0.454 -0.349) 2.757 6.009 ( -16.254 4.720 -16.364) 23.543 ======================= Grid point 284 (77/120) ======================= q-point: (-0.33 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.381 ( 2.776 -2.130 0.692) 3.567 1.528 ( 7.062 -3.435 1.270) 7.955 2.474 ( -1.235 -1.682 -6.397) 6.729 4.020 ( 1.085 -1.868 -7.738) 8.034 4.230 ( 0.002 -3.426 -0.697) 3.496 6.079 ( -17.208 2.084 -11.533) 20.820 ======================= Grid point 285 (78/120) ======================= q-point: (-0.27 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.310 ( 3.892 -5.285 0.138) 6.565 1.395 ( 7.977 -3.449 -2.271) 8.983 2.367 ( 2.773 -4.170 -5.156) 7.188 3.893 ( 1.944 -2.714 -6.553) 7.354 4.139 ( 3.631 -6.960 -1.243) 7.948 6.178 ( -16.739 -0.109 -6.878) 18.097 ======================= Grid point 286 (79/120) ======================= q-point: (-0.20 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.158 ( 7.109 -8.517 -1.870) 11.251 1.255 ( 6.133 -3.359 -1.563) 7.165 2.206 ( 7.486 -6.352 -2.782) 10.204 3.782 ( 2.223 -2.847 -3.293) 4.888 3.978 ( 6.233 -8.778 -1.101) 10.822 6.297 ( -15.706 -1.231 -2.924) 16.023 ======================= Grid point 287 (80/120) ======================= q-point: (-0.13 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( 8.480 -8.557 0.000) 12.047 1.126 ( 5.940 -6.552 0.000) 8.844 1.998 ( 12.511 -7.884 0.000) 14.788 3.708 ( 2.385 -2.620 0.000) 3.543 3.800 ( 6.919 -7.805 0.000) 10.430 6.436 ( -14.554 -1.253 0.000) 14.608 ======================= Grid point 294 (81/120) ======================= q-point: ( 0.33 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.965 ( 0.000 5.842 7.067) 9.169 1.062 ( 0.000 11.267 6.603) 13.059 2.174 ( 0.000 0.336 9.731) 9.737 3.700 ( 0.000 1.744 1.327) 2.191 3.750 ( 0.000 6.098 2.698) 6.668 5.831 ( -0.000 6.944 -27.547) 28.409 ======================= Grid point 295 (82/120) ======================= q-point: ( 0.40 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.123 ( -1.454 7.145 5.745) 9.283 1.283 ( -5.438 8.675 6.649) 12.208 2.263 ( -0.532 0.890 4.657) 4.771 3.757 ( -3.891 2.442 1.028) 4.708 3.871 ( -1.009 8.888 2.446) 9.273 5.633 ( -4.055 9.913 -28.719) 30.651 ======================= Grid point 296 (83/120) ======================= q-point: ( 0.47 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.271 ( -0.993 6.324 4.296) 7.710 1.506 ( -6.027 4.513 7.526) 10.646 2.315 ( -2.203 2.042 -0.731) 3.092 3.861 ( -7.285 2.765 0.841) 7.837 4.007 ( -1.462 8.569 0.879) 8.738 5.506 ( -8.398 11.845 -27.917) 31.467 ======================= Grid point 297 (84/120) ======================= q-point: ( 0.53 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.377 ( -0.022 4.201 3.092) 5.216 1.669 ( -2.043 0.606 7.676) 7.966 2.346 ( -4.660 2.896 -5.363) 7.672 3.985 ( -7.775 2.203 0.032) 8.081 4.099 ( -1.697 5.611 -1.749) 6.117 5.470 ( -13.062 12.487 -23.986) 30.031 ======================= Grid point 298 (85/120) ======================= q-point: ( 0.60 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.433 ( 1.340 1.890 2.047) 3.092 1.725 ( 2.912 -2.786 5.288) 6.649 2.367 ( -5.951 2.731 -7.127) 9.679 4.035 ( -1.934 0.222 -4.448) 4.855 4.164 ( -5.190 2.717 -0.844) 5.918 5.541 ( -17.131 10.923 -17.258) 26.657 ======================= Grid point 299 (86/120) ======================= q-point: (-0.33 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.437 ( 2.839 -0.043 1.246) 3.101 1.664 ( 5.786 -5.354 1.048) 7.953 2.378 ( -4.393 1.253 -5.578) 7.210 3.969 ( 0.520 -1.499 -5.991) 6.197 4.227 ( -3.587 -0.405 -0.261) 3.619 5.697 ( -19.235 7.389 -10.259) 23.018 ======================= Grid point 300 (87/120) ======================= q-point: (-0.27 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.401 ( 4.171 -1.439 0.903) 4.503 1.515 ( 6.836 -7.175 -1.618) 10.042 2.362 ( -0.889 -1.074 -2.800) 3.128 3.879 ( 1.201 -2.347 -3.759) 4.592 4.217 ( 0.301 -4.146 -0.324) 4.169 5.893 ( -19.180 3.467 -4.440) 19.990 ======================= Grid point 301 (88/120) ======================= q-point: (-0.20 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.331 ( 7.288 -8.750 0.000) 11.388 1.337 ( 5.125 -1.992 0.000) 5.498 2.307 ( 3.250 -3.723 0.000) 4.943 3.814 ( 1.604 -2.657 0.000) 3.103 4.124 ( 3.989 -7.411 0.000) 8.417 6.097 ( -17.739 0.406 0.000) 17.744 ======================= Grid point 310 (89/120) ======================= q-point: ( 0.40 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.102 ( 0.000 5.867 5.170) 7.820 1.197 ( 0.000 11.293 5.343) 12.493 2.308 ( 0.000 -1.469 2.319) 2.745 3.717 ( 0.000 1.834 0.251) 1.851 3.791 ( 0.000 7.741 1.112) 7.820 5.162 ( -0.000 8.718 -31.201) 32.396 ======================= Grid point 311 (90/120) ======================= q-point: ( 0.47 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.233 ( -0.508 7.093 4.001) 8.159 1.420 ( -6.949 9.643 5.380) 13.047 2.289 ( 0.419 -1.351 -2.237) 2.646 3.769 ( -4.552 2.529 0.108) 5.209 3.904 ( -0.880 8.840 0.792) 8.919 4.965 ( -4.684 12.506 -29.415) 32.305 ======================= Grid point 312 (91/120) ======================= q-point: ( 0.53 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.351 ( -0.239 6.154 2.842) 6.782 1.660 ( -7.828 5.725 6.173) 11.496 2.228 ( -0.710 -0.245 -6.690) 6.732 3.872 ( -7.657 2.747 0.259) 8.139 4.000 ( -1.053 5.764 -1.208) 5.983 4.905 ( -9.938 16.073 -23.802) 30.391 ======================= Grid point 313 (92/120) ======================= q-point: ( 0.60 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.433 ( 0.751 4.182 1.825) 4.624 1.823 ( -1.617 -0.681 6.038) 6.288 2.177 ( -5.188 2.731 -8.887) 10.647 3.969 ( -3.333 0.601 -1.495) 3.702 4.047 ( -5.527 3.554 -2.082) 6.893 5.019 ( -15.309 16.818 -14.620) 27.036 ======================= Grid point 314 (93/120) ======================= q-point: (-0.33 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.467 ( 2.275 2.221 0.912) 3.308 1.798 ( 4.393 -6.154 1.203) 7.656 2.225 ( -7.590 4.251 -4.022) 9.585 3.939 ( 0.355 -1.387 -2.915) 3.248 4.153 ( -7.061 2.198 -0.238) 7.399 5.270 ( -18.977 13.378 -6.280) 24.053 ======================= Grid point 315 (94/120) ======================= q-point: (-0.27 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.454 ( 3.700 0.630 -0.000) 3.753 1.663 ( 5.670 -7.759 0.000) 9.610 2.311 ( -4.581 1.937 -0.000) 4.973 3.894 ( 0.811 -2.042 0.000) 2.197 4.223 ( -3.732 -0.653 0.000) 3.789 5.579 ( -20.191 8.288 -0.000) 21.826 ======================= Grid point 326 (95/120) ======================= q-point: ( 0.47 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.195 ( 0.000 5.930 3.125) 6.703 1.297 ( 0.000 12.042 3.523) 12.547 2.281 ( -0.000 -2.529 -4.388) 5.065 3.715 ( 0.000 1.931 -0.302) 1.954 3.810 ( 0.000 8.756 0.937) 8.806 4.502 ( -0.000 8.677 -26.001) 27.411 ======================= Grid point 327 (96/120) ======================= q-point: ( 0.53 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.301 ( -0.136 7.139 2.059) 7.432 1.518 ( -8.135 11.213 3.268) 14.233 2.182 ( 1.049 -3.008 -6.195) 6.966 3.767 ( -5.119 2.674 -0.107) 5.776 3.925 ( -0.694 6.525 1.495) 6.730 4.394 ( -4.655 14.961 -20.037) 25.436 ======================= Grid point 328 (97/120) ======================= q-point: ( 0.60 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.395 ( 0.117 6.267 1.025) 6.351 1.777 ( -10.384 8.503 3.892) 13.974 2.061 ( 1.356 -3.447 -6.302) 7.310 3.880 ( -8.256 3.149 0.466) 8.848 3.966 ( -0.195 0.541 -1.376) 1.491 4.523 ( -10.747 20.886 -9.026) 25.163 ======================= Grid point 329 (98/120) ======================= q-point: (-0.33 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.455 ( 1.121 4.408 -0.000) 4.548 1.924 ( 3.675 -6.083 0.000) 7.107 2.028 ( -10.746 7.448 -0.000) 13.075 3.943 ( 0.342 -1.246 0.000) 1.292 4.025 ( -9.115 3.509 -0.000) 9.767 4.853 ( -15.937 18.745 -0.000) 24.604 ======================= Grid point 342 (99/120) ======================= q-point: ( 0.53 0.47 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.242 ( 0.000 5.976 1.041) 6.066 1.351 ( -0.000 12.822 1.254) 12.883 2.163 ( -0.000 -2.691 -4.226) 5.010 3.708 ( 0.000 1.994 -0.197) 2.003 3.854 ( -0.000 11.705 3.454) 12.204 4.060 ( -0.000 5.219 -12.781) 13.806 ======================= Grid point 343 (100/120) ======================= q-point: (-0.40 -0.53 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.324 ( -0.057 7.186 -0.000) 7.186 1.557 ( -8.724 12.362 -0.000) 15.130 2.093 ( 1.308 -3.916 0.000) 4.129 3.766 ( -5.471 2.804 -0.000) 6.148 3.968 ( 0.120 -0.612 0.000) 0.624 4.136 ( -5.074 21.631 -0.000) 22.219 ======================= Grid point 523 (101/120) ======================= q-point: ( 0.40 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.133 ( 0.000 8.612 7.112) 11.169 1.263 ( 0.000 5.646 6.265) 8.434 2.217 ( 0.000 3.570 6.762) 7.647 3.751 ( 0.000 2.730 1.436) 3.084 3.930 ( 0.000 9.209 4.357) 10.188 6.007 ( -0.000 7.327 -23.602) 24.713 ======================= Grid point 524 (102/120) ======================= q-point: ( 0.47 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.298 ( 1.013 7.711 5.449) 9.496 1.406 ( -4.184 3.111 7.064) 8.780 2.311 ( -1.967 2.923 1.768) 3.942 3.819 ( -3.902 2.896 1.099) 4.982 4.073 ( -0.731 8.327 2.152) 8.632 5.842 ( -4.001 7.167 -24.338) 25.685 ======================= Grid point 525 (103/120) ======================= q-point: ( 0.53 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.398 ( 1.684 4.149 3.875) 5.922 1.569 ( -3.102 2.638 7.443) 8.484 2.367 ( -4.384 1.900 -2.884) 5.581 3.923 ( -6.839 2.528 0.725) 7.327 4.164 ( -0.844 5.102 -1.357) 5.346 5.716 ( -8.890 5.340 -23.264) 25.471 ======================= Grid point 526 (104/120) ======================= q-point: ( 0.60 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.445 ( 2.028 1.289 2.850) 3.728 1.676 ( 1.653 1.044 5.770) 6.092 2.391 ( -6.354 0.651 -6.042) 8.792 4.025 ( -6.240 1.178 -0.840) 6.405 4.178 ( -1.543 1.451 -4.089) 4.605 5.646 ( -14.460 2.010 -19.752) 24.561 ======================= Grid point 539 (105/120) ======================= q-point: ( 0.47 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.272 ( 0.000 8.753 5.273) 10.218 1.402 ( 0.000 5.754 6.045) 8.346 2.295 ( 0.000 0.530 0.176) 0.558 3.771 ( 0.000 2.892 0.391) 2.918 3.990 ( 0.000 8.879 1.078) 8.945 5.408 ( -0.000 11.824 -28.749) 31.085 ======================= Grid point 540 (106/120) ======================= q-point: ( 0.53 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.404 ( 2.557 7.461 4.051) 8.866 1.560 ( -6.095 3.325 6.478) 9.496 2.281 ( -1.164 0.360 -4.538) 4.698 3.833 ( -4.299 3.004 0.222) 5.249 4.074 ( -0.566 5.822 -1.902) 6.151 5.262 ( -4.850 11.968 -25.647) 28.715 ======================= Grid point 541 (107/120) ======================= q-point: ( 0.60 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.478 ( 3.010 4.335 3.150) 6.146 1.722 ( -3.894 1.012 6.119) 7.323 2.239 ( -4.243 0.607 -8.278) 9.322 3.929 ( -6.428 2.239 -0.007) 6.807 4.086 ( -1.470 2.024 -5.189) 5.761 5.217 ( -10.441 9.685 -19.241) 23.938 ======================= Grid point 542 (108/120) ======================= q-point: (-0.33 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.508 ( 3.509 1.739 2.676) 4.743 1.765 ( 2.700 -3.132 1.680) 4.463 2.232 ( -8.041 1.524 -6.859) 10.678 3.966 ( -1.029 -0.911 -4.236) 4.453 4.097 ( -6.963 0.909 -2.077) 7.323 5.277 ( -16.310 4.862 -11.846) 20.736 ======================= Grid point 543 (109/120) ======================= q-point: (-0.27 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.500 ( 4.591 -0.180 2.667) 5.313 1.651 ( 5.214 -6.225 -3.026) 8.666 2.281 ( -6.464 0.884 -2.633) 7.035 3.895 ( 0.315 -2.449 -3.755) 4.494 4.159 ( -5.377 -1.716 -0.393) 5.658 5.417 ( -21.372 -0.621 -5.317) 22.032 ======================= Grid point 544 (110/120) ======================= q-point: (-0.20 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.462 ( 5.900 -0.424 0.000) 5.916 1.474 ( 5.454 -8.966 0.000) 10.495 2.318 ( -2.429 -0.898 0.000) 2.589 3.838 ( 0.588 -2.863 0.000) 2.923 4.154 ( -1.315 -5.432 0.000) 5.589 5.614 ( -24.179 -4.892 0.000) 24.669 ======================= Grid point 555 (111/120) ======================= q-point: ( 0.53 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.367 ( 0.000 8.891 3.217) 9.455 1.527 ( -0.000 6.925 4.932) 8.501 2.227 ( -0.000 -1.896 -5.879) 6.177 3.773 ( 0.000 3.059 -0.182) 3.064 3.988 ( 0.000 5.953 -0.901) 6.021 4.794 ( -0.000 15.807 -24.185) 28.892 ======================= Grid point 556 (112/120) ======================= q-point: ( 0.60 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.476 ( 3.032 7.893 2.284) 8.758 1.694 ( -7.332 4.166 5.504) 10.070 2.121 ( -0.407 -2.143 -8.814) 9.080 3.834 ( -4.821 3.101 0.045) 5.733 4.002 ( -0.418 1.278 -3.912) 4.137 4.786 ( -5.161 16.599 -15.141) 23.052 ======================= Grid point 557 (113/120) ======================= q-point: ( 0.67 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.533 ( 3.862 5.569 1.562) 6.954 1.845 ( -1.811 -2.907 4.990) 6.053 2.035 ( -7.099 1.889 -8.333) 11.109 3.928 ( -3.234 0.273 -0.033) 3.246 3.975 ( -5.367 1.052 -3.438) 6.460 4.921 ( -10.790 12.502 -6.654) 17.804 ======================= Grid point 558 (114/120) ======================= q-point: (-0.27 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.547 ( 4.645 3.556 -0.000) 5.850 1.766 ( 3.509 -7.955 0.000) 8.695 2.148 ( -9.829 3.462 -0.000) 10.421 3.904 ( 0.160 -2.252 0.000) 2.258 4.078 ( -8.598 1.149 -0.000) 8.675 5.143 ( -16.680 5.865 -0.000) 17.681 ======================= Grid point 571 (115/120) ======================= q-point: ( 0.60 0.47 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.415 ( 0.000 8.976 1.078) 9.040 1.614 ( -0.000 9.227 2.516) 9.563 2.081 ( -0.000 -4.420 -5.152) 6.788 3.768 ( 0.000 3.165 -0.150) 3.169 3.965 ( 0.000 0.407 -0.821) 0.916 4.408 ( -0.000 20.889 -9.041) 22.761 ======================= Grid point 572 (116/120) ======================= q-point: (-0.33 -0.53 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.503 ( 2.968 8.267 -0.000) 8.784 1.782 ( -9.055 7.505 -0.000) 11.761 1.979 ( 1.250 -6.200 0.000) 6.325 3.836 ( -5.605 3.261 -0.000) 6.485 3.946 ( 0.054 -1.375 0.000) 1.376 4.617 ( -5.042 18.814 -0.000) 19.478 ======================= Grid point 785 (117/120) ======================= q-point: ( 0.60 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.573 ( 0.000 9.146 3.352) 9.741 1.596 ( -0.000 -0.213 6.041) 6.045 2.196 ( -0.000 -1.270 -8.306) 8.403 3.843 ( 0.000 3.063 -0.019) 3.063 4.072 ( 0.000 1.820 -5.598) 5.886 5.099 ( -0.000 9.234 -19.614) 21.679 ======================= Grid point 786 (118/120) ======================= q-point: ( 0.67 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.603 ( 5.080 1.231 4.499) 6.897 1.748 ( -4.409 3.234 3.582) 6.537 2.083 ( -3.550 -1.719 -10.460) 11.179 3.897 ( -3.604 2.356 -0.014) 4.306 4.004 ( -1.072 -0.910 -7.134) 7.272 5.026 ( -5.626 3.504 -12.170) 13.858 ======================= Grid point 801 (119/120) ======================= q-point: ( 0.67 0.47 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.623 ( 0.000 9.251 1.129) 9.319 1.736 ( -0.000 1.247 6.403) 6.524 1.979 ( -0.000 -4.153 -9.404) 10.280 3.841 ( 0.000 3.189 -0.087) 3.190 3.950 ( 0.000 -1.433 -3.760) 4.024 4.802 ( -0.000 12.063 -6.544) 13.724 ======================= Grid point 802 (120/120) ======================= q-point: (-0.27 0.47 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.671 ( 6.623 6.160 -0.000) 9.045 1.819 ( 1.188 -8.071 0.000) 8.158 1.901 ( -10.767 3.599 -0.000) 11.353 3.904 ( -5.063 2.644 -0.000) 5.712 3.904 ( -0.017 -2.383 0.000) 2.383 4.891 ( -5.531 4.510 -0.000) 7.137 =================== 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 3/20250 10.0 370.961 370.961 370.961 -0.000 -0.000 0.000 3/20250 20.0 87.235 87.235 87.235 -0.000 -0.000 0.000 3/20250 30.0 40.606 40.606 40.606 -0.000 -0.000 0.000 3/20250 40.0 24.099 24.099 24.099 -0.000 -0.000 0.000 3/20250 50.0 16.424 16.424 16.424 -0.000 -0.000 0.000 3/20250 60.0 12.256 12.256 12.256 -0.000 -0.000 0.000 3/20250 70.0 9.725 9.725 9.725 -0.000 -0.000 0.000 3/20250 80.0 8.054 8.054 8.054 -0.000 -0.000 0.000 3/20250 90.0 6.876 6.876 6.876 -0.000 -0.000 0.000 3/20250 100.0 6.005 6.005 6.005 -0.000 -0.000 0.000 3/20250 110.0 5.335 5.335 5.335 -0.000 -0.000 0.000 3/20250 120.0 4.804 4.804 4.804 -0.000 -0.000 0.000 3/20250 130.0 4.372 4.372 4.372 -0.000 -0.000 0.000 3/20250 140.0 4.014 4.014 4.014 -0.000 -0.000 0.000 3/20250 150.0 3.712 3.712 3.712 -0.000 -0.000 0.000 3/20250 160.0 3.453 3.453 3.453 -0.000 -0.000 0.000 3/20250 170.0 3.229 3.229 3.229 -0.000 -0.000 0.000 3/20250 180.0 3.033 3.033 3.033 -0.000 -0.000 0.000 3/20250 190.0 2.861 2.861 2.861 -0.000 -0.000 0.000 3/20250 200.0 2.707 2.707 2.707 -0.000 -0.000 0.000 3/20250 210.0 2.569 2.569 2.569 -0.000 -0.000 0.000 3/20250 220.0 2.445 2.445 2.445 -0.000 -0.000 0.000 3/20250 230.0 2.333 2.333 2.333 -0.000 -0.000 0.000 3/20250 240.0 2.231 2.231 2.231 -0.000 -0.000 0.000 3/20250 250.0 2.137 2.137 2.137 -0.000 -0.000 0.000 3/20250 260.0 2.051 2.051 2.051 -0.000 -0.000 0.000 3/20250 270.0 1.972 1.972 1.972 -0.000 -0.000 0.000 3/20250 280.0 1.899 1.899 1.899 -0.000 -0.000 0.000 3/20250 290.0 1.831 1.831 1.831 -0.000 -0.000 0.000 3/20250 300.0 1.768 1.768 1.768 -0.000 -0.000 0.000 3/20250 310.0 1.709 1.709 1.709 -0.000 -0.000 0.000 3/20250 320.0 1.654 1.654 1.654 -0.000 -0.000 0.000 3/20250 330.0 1.603 1.603 1.603 -0.000 -0.000 0.000 3/20250 340.0 1.555 1.555 1.555 -0.000 -0.000 0.000 3/20250 350.0 1.509 1.509 1.509 -0.000 -0.000 0.000 3/20250 360.0 1.466 1.466 1.466 -0.000 -0.000 0.000 3/20250 370.0 1.426 1.426 1.426 -0.000 -0.000 0.000 3/20250 380.0 1.387 1.387 1.387 -0.000 -0.000 0.000 3/20250 390.0 1.351 1.351 1.351 -0.000 -0.000 0.000 3/20250 400.0 1.317 1.317 1.317 -0.000 -0.000 0.000 3/20250 410.0 1.284 1.284 1.284 -0.000 -0.000 0.000 3/20250 420.0 1.253 1.253 1.253 -0.000 -0.000 0.000 3/20250 430.0 1.223 1.223 1.223 -0.000 -0.000 0.000 3/20250 440.0 1.195 1.195 1.195 -0.000 -0.000 0.000 3/20250 450.0 1.168 1.168 1.168 -0.000 -0.000 0.000 3/20250 460.0 1.142 1.142 1.142 -0.000 -0.000 0.000 3/20250 470.0 1.118 1.118 1.118 -0.000 -0.000 0.000 3/20250 480.0 1.094 1.094 1.094 -0.000 -0.000 0.000 3/20250 490.0 1.071 1.071 1.071 -0.000 -0.000 0.000 3/20250 500.0 1.050 1.050 1.050 -0.000 -0.000 0.000 3/20250 510.0 1.029 1.029 1.029 -0.000 -0.000 0.000 3/20250 520.0 1.009 1.009 1.009 -0.000 -0.000 0.000 3/20250 530.0 0.990 0.990 0.990 -0.000 -0.000 0.000 3/20250 540.0 0.971 0.971 0.971 -0.000 -0.000 0.000 3/20250 550.0 0.953 0.953 0.953 -0.000 -0.000 0.000 3/20250 560.0 0.936 0.936 0.936 -0.000 -0.000 0.000 3/20250 570.0 0.920 0.920 0.920 -0.000 -0.000 0.000 3/20250 580.0 0.904 0.904 0.904 -0.000 -0.000 0.000 3/20250 590.0 0.888 0.888 0.888 -0.000 -0.000 0.000 3/20250 600.0 0.873 0.873 0.873 -0.000 -0.000 0.000 3/20250 610.0 0.859 0.859 0.859 -0.000 -0.000 0.000 3/20250 620.0 0.845 0.845 0.845 -0.000 -0.000 0.000 3/20250 630.0 0.831 0.831 0.831 -0.000 -0.000 0.000 3/20250 640.0 0.818 0.818 0.818 -0.000 -0.000 0.000 3/20250 650.0 0.806 0.806 0.806 -0.000 -0.000 0.000 3/20250 660.0 0.793 0.793 0.793 -0.000 -0.000 0.000 3/20250 670.0 0.781 0.781 0.781 -0.000 -0.000 0.000 3/20250 680.0 0.770 0.770 0.770 -0.000 -0.000 0.000 3/20250 690.0 0.759 0.759 0.759 -0.000 -0.000 0.000 3/20250 700.0 0.748 0.748 0.748 -0.000 -0.000 0.000 3/20250 710.0 0.737 0.737 0.737 -0.000 -0.000 0.000 3/20250 720.0 0.727 0.727 0.727 -0.000 -0.000 0.000 3/20250 730.0 0.717 0.717 0.717 -0.000 -0.000 0.000 3/20250 740.0 0.707 0.707 0.707 -0.000 -0.000 0.000 3/20250 750.0 0.698 0.698 0.698 -0.000 -0.000 0.000 3/20250 760.0 0.688 0.688 0.688 -0.000 -0.000 0.000 3/20250 770.0 0.679 0.679 0.679 -0.000 -0.000 0.000 3/20250 780.0 0.671 0.671 0.671 -0.000 -0.000 0.000 3/20250 790.0 0.662 0.662 0.662 -0.000 -0.000 0.000 3/20250 800.0 0.654 0.654 0.654 -0.000 -0.000 0.000 3/20250 810.0 0.646 0.646 0.646 -0.000 -0.000 0.000 3/20250 820.0 0.638 0.638 0.638 -0.000 -0.000 0.000 3/20250 830.0 0.630 0.630 0.630 -0.000 -0.000 0.000 3/20250 840.0 0.622 0.622 0.622 -0.000 -0.000 0.000 3/20250 850.0 0.615 0.615 0.615 -0.000 -0.000 0.000 3/20250 860.0 0.608 0.608 0.608 -0.000 -0.000 0.000 3/20250 870.0 0.601 0.601 0.601 -0.000 -0.000 0.000 3/20250 880.0 0.594 0.594 0.594 -0.000 -0.000 0.000 3/20250 890.0 0.587 0.587 0.587 -0.000 -0.000 0.000 3/20250 900.0 0.581 0.581 0.581 -0.000 -0.000 0.000 3/20250 910.0 0.574 0.574 0.574 -0.000 -0.000 0.000 3/20250 920.0 0.568 0.568 0.568 -0.000 -0.000 0.000 3/20250 930.0 0.562 0.562 0.562 -0.000 -0.000 0.000 3/20250 940.0 0.556 0.556 0.556 -0.000 -0.000 0.000 3/20250 950.0 0.550 0.550 0.550 -0.000 -0.000 0.000 3/20250 960.0 0.544 0.544 0.544 -0.000 -0.000 0.000 3/20250 970.0 0.539 0.539 0.539 -0.000 -0.000 0.000 3/20250 980.0 0.533 0.533 0.533 -0.000 -0.000 0.000 3/20250 990.0 0.528 0.528 0.528 -0.000 -0.000 0.000 3/20250 1000.0 0.523 0.523 0.523 -0.000 -0.000 0.000 3/20250 Thermal conductivity related properties were written into "kappa-m151515.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:58:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|