----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 18:54:18]------------------------- 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 2.816482340000000 2.816482340000000 b 2.816482340000000 0.000000000000000 2.816482340000000 c 2.816482340000000 2.816482340000000 0.000000000000000 Atomic positions (fractional): *1 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 *2 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.632964680000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.632964680000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.632964680000000 Atomic positions (fractional): *1 S 0.50000000000000 0.00000000000000 0.00000000000000 32.065 > 1 2 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 > 1 3 S 0.00000000000000 0.00000000000000 0.50000000000000 32.065 > 1 4 S 0.00000000000000 0.50000000000000 0.00000000000000 32.065 > 1 *5 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 2 6 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 > 2 7 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 > 2 8 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 > 2 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.265929359999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.265929359999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.265929359999999 Atomic positions (fractional): *1 S 0.25000000000000 0.00000000000000 0.00000000000000 32.065 > 1 2 S 0.75000000000000 0.00000000000000 0.00000000000000 32.065 > 1 3 S 0.25000000000000 0.50000000000000 0.00000000000000 32.065 > 1 4 S 0.75000000000000 0.50000000000000 0.00000000000000 32.065 > 1 5 S 0.25000000000000 0.00000000000000 0.50000000000000 32.065 > 1 6 S 0.75000000000000 0.00000000000000 0.50000000000000 32.065 > 1 7 S 0.25000000000000 0.50000000000000 0.50000000000000 32.065 > 1 8 S 0.75000000000000 0.50000000000000 0.50000000000000 32.065 > 1 9 S 0.25000000000000 0.25000000000000 0.25000000000000 32.065 > 1 10 S 0.75000000000000 0.25000000000000 0.25000000000000 32.065 > 1 11 S 0.25000000000000 0.75000000000000 0.25000000000000 32.065 > 1 12 S 0.75000000000000 0.75000000000000 0.25000000000000 32.065 > 1 13 S 0.25000000000000 0.25000000000000 0.75000000000000 32.065 > 1 14 S 0.75000000000000 0.25000000000000 0.75000000000000 32.065 > 1 15 S 0.25000000000000 0.75000000000000 0.75000000000000 32.065 > 1 16 S 0.75000000000000 0.75000000000000 0.75000000000000 32.065 > 1 17 S 0.00000000000000 0.00000000000000 0.25000000000000 32.065 > 1 18 S 0.50000000000000 0.00000000000000 0.25000000000000 32.065 > 1 19 S 0.00000000000000 0.50000000000000 0.25000000000000 32.065 > 1 20 S 0.50000000000000 0.50000000000000 0.25000000000000 32.065 > 1 21 S 0.00000000000000 0.00000000000000 0.75000000000000 32.065 > 1 22 S 0.50000000000000 0.00000000000000 0.75000000000000 32.065 > 1 23 S 0.00000000000000 0.50000000000000 0.75000000000000 32.065 > 1 24 S 0.50000000000000 0.50000000000000 0.75000000000000 32.065 > 1 25 S 0.00000000000000 0.25000000000000 0.00000000000000 32.065 > 1 26 S 0.50000000000000 0.25000000000000 0.00000000000000 32.065 > 1 27 S 0.00000000000000 0.75000000000000 0.00000000000000 32.065 > 1 28 S 0.50000000000000 0.75000000000000 0.00000000000000 32.065 > 1 29 S 0.00000000000000 0.25000000000000 0.50000000000000 32.065 > 1 30 S 0.50000000000000 0.25000000000000 0.50000000000000 32.065 > 1 31 S 0.00000000000000 0.75000000000000 0.50000000000000 32.065 > 1 32 S 0.50000000000000 0.75000000000000 0.50000000000000 32.065 > 1 *33 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 2 34 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 2 35 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 2 36 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 > 2 37 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 2 38 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 > 2 39 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 > 2 40 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 > 2 41 Ca 0.00000000000000 0.25000000000000 0.25000000000000 40.078 > 2 42 Ca 0.50000000000000 0.25000000000000 0.25000000000000 40.078 > 2 43 Ca 0.00000000000000 0.75000000000000 0.25000000000000 40.078 > 2 44 Ca 0.50000000000000 0.75000000000000 0.25000000000000 40.078 > 2 45 Ca 0.00000000000000 0.25000000000000 0.75000000000000 40.078 > 2 46 Ca 0.50000000000000 0.25000000000000 0.75000000000000 40.078 > 2 47 Ca 0.00000000000000 0.75000000000000 0.75000000000000 40.078 > 2 48 Ca 0.50000000000000 0.75000000000000 0.75000000000000 40.078 > 2 49 Ca 0.25000000000000 0.00000000000000 0.25000000000000 40.078 > 2 50 Ca 0.75000000000000 0.00000000000000 0.25000000000000 40.078 > 2 51 Ca 0.25000000000000 0.50000000000000 0.25000000000000 40.078 > 2 52 Ca 0.75000000000000 0.50000000000000 0.25000000000000 40.078 > 2 53 Ca 0.25000000000000 0.00000000000000 0.75000000000000 40.078 > 2 54 Ca 0.75000000000000 0.00000000000000 0.75000000000000 40.078 > 2 55 Ca 0.25000000000000 0.50000000000000 0.75000000000000 40.078 > 2 56 Ca 0.75000000000000 0.50000000000000 0.75000000000000 40.078 > 2 57 Ca 0.25000000000000 0.25000000000000 0.00000000000000 40.078 > 2 58 Ca 0.75000000000000 0.25000000000000 0.00000000000000 40.078 > 2 59 Ca 0.25000000000000 0.75000000000000 0.00000000000000 40.078 > 2 60 Ca 0.75000000000000 0.75000000000000 0.00000000000000 40.078 > 2 61 Ca 0.25000000000000 0.25000000000000 0.50000000000000 40.078 > 2 62 Ca 0.75000000000000 0.25000000000000 0.50000000000000 40.078 > 2 63 Ca 0.25000000000000 0.75000000000000 0.50000000000000 40.078 > 2 64 Ca 0.75000000000000 0.75000000000000 0.50000000000000 40.078 > 2 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.2195139 0.0000000 0.0000000 0.0000000 5.2195139 0.0000000 0.0000000 0.0000000 5.2195139 -------------------------- Born effective charges -------------------------- 1 S -2.3496510 0.0000000 0.0000000 0.0000000 -2.3496510 0.0000000 0.0000000 0.0000000 -2.3496510 2 Ca 2.3496510 0.0000000 0.0000000 0.0000000 2.3496510 0.0000000 0.0000000 0.0000000 2.3496510 ---------------------------------------------------------------------------- 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): 0.002 Solver_block: 80 / 80 - Time: 0.006 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.008 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 192/192 Permutation basis: 852/852 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 33 Number of blocks in projector: 33 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 28 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 3 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 2 Use standard eigh solver. Tree of FC basis block matrices: - (33, 31), data: False |-- (2, 2), data: True |-- (3, 3), data: True |-- (28, 26), data: True Max drift after symmetrization by symfc projector: -0.00000000 (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 18:54:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:54:22]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [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 2.816482340000000 2.816482340000000 b 2.816482340000000 0.000000000000000 2.816482340000000 c 2.816482340000000 2.816482340000000 0.000000000000000 Atomic positions (fractional): 1 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 2 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.265929359999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.265929359999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.265929359999999 Atomic positions (fractional): 1 S 0.25000000000000 0.00000000000000 0.00000000000000 32.065 > 1 2 S 0.75000000000000 0.00000000000000 0.00000000000000 32.065 > 1 3 S 0.25000000000000 0.50000000000000 0.00000000000000 32.065 > 1 4 S 0.75000000000000 0.50000000000000 0.00000000000000 32.065 > 1 5 S 0.25000000000000 0.00000000000000 0.50000000000000 32.065 > 1 6 S 0.75000000000000 0.00000000000000 0.50000000000000 32.065 > 1 7 S 0.25000000000000 0.50000000000000 0.50000000000000 32.065 > 1 8 S 0.75000000000000 0.50000000000000 0.50000000000000 32.065 > 1 9 S 0.25000000000000 0.25000000000000 0.25000000000000 32.065 > 1 10 S 0.75000000000000 0.25000000000000 0.25000000000000 32.065 > 1 11 S 0.25000000000000 0.75000000000000 0.25000000000000 32.065 > 1 12 S 0.75000000000000 0.75000000000000 0.25000000000000 32.065 > 1 13 S 0.25000000000000 0.25000000000000 0.75000000000000 32.065 > 1 14 S 0.75000000000000 0.25000000000000 0.75000000000000 32.065 > 1 15 S 0.25000000000000 0.75000000000000 0.75000000000000 32.065 > 1 16 S 0.75000000000000 0.75000000000000 0.75000000000000 32.065 > 1 17 S 0.00000000000000 0.00000000000000 0.25000000000000 32.065 > 1 18 S 0.50000000000000 0.00000000000000 0.25000000000000 32.065 > 1 19 S 0.00000000000000 0.50000000000000 0.25000000000000 32.065 > 1 20 S 0.50000000000000 0.50000000000000 0.25000000000000 32.065 > 1 21 S 0.00000000000000 0.00000000000000 0.75000000000000 32.065 > 1 22 S 0.50000000000000 0.00000000000000 0.75000000000000 32.065 > 1 23 S 0.00000000000000 0.50000000000000 0.75000000000000 32.065 > 1 24 S 0.50000000000000 0.50000000000000 0.75000000000000 32.065 > 1 25 S 0.00000000000000 0.25000000000000 0.00000000000000 32.065 > 1 26 S 0.50000000000000 0.25000000000000 0.00000000000000 32.065 > 1 27 S 0.00000000000000 0.75000000000000 0.00000000000000 32.065 > 1 28 S 0.50000000000000 0.75000000000000 0.00000000000000 32.065 > 1 29 S 0.00000000000000 0.25000000000000 0.50000000000000 32.065 > 1 30 S 0.50000000000000 0.25000000000000 0.50000000000000 32.065 > 1 31 S 0.00000000000000 0.75000000000000 0.50000000000000 32.065 > 1 32 S 0.50000000000000 0.75000000000000 0.50000000000000 32.065 > 1 33 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 33 34 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 33 35 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 33 36 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 > 33 37 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 33 38 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 > 33 39 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 > 33 40 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 > 33 41 Ca 0.00000000000000 0.25000000000000 0.25000000000000 40.078 > 33 42 Ca 0.50000000000000 0.25000000000000 0.25000000000000 40.078 > 33 43 Ca 0.00000000000000 0.75000000000000 0.25000000000000 40.078 > 33 44 Ca 0.50000000000000 0.75000000000000 0.25000000000000 40.078 > 33 45 Ca 0.00000000000000 0.25000000000000 0.75000000000000 40.078 > 33 46 Ca 0.50000000000000 0.25000000000000 0.75000000000000 40.078 > 33 47 Ca 0.00000000000000 0.75000000000000 0.75000000000000 40.078 > 33 48 Ca 0.50000000000000 0.75000000000000 0.75000000000000 40.078 > 33 49 Ca 0.25000000000000 0.00000000000000 0.25000000000000 40.078 > 33 50 Ca 0.75000000000000 0.00000000000000 0.25000000000000 40.078 > 33 51 Ca 0.25000000000000 0.50000000000000 0.25000000000000 40.078 > 33 52 Ca 0.75000000000000 0.50000000000000 0.25000000000000 40.078 > 33 53 Ca 0.25000000000000 0.00000000000000 0.75000000000000 40.078 > 33 54 Ca 0.75000000000000 0.00000000000000 0.75000000000000 40.078 > 33 55 Ca 0.25000000000000 0.50000000000000 0.75000000000000 40.078 > 33 56 Ca 0.75000000000000 0.50000000000000 0.75000000000000 40.078 > 33 57 Ca 0.25000000000000 0.25000000000000 0.00000000000000 40.078 > 33 58 Ca 0.75000000000000 0.25000000000000 0.00000000000000 40.078 > 33 59 Ca 0.25000000000000 0.75000000000000 0.00000000000000 40.078 > 33 60 Ca 0.75000000000000 0.75000000000000 0.00000000000000 40.078 > 33 61 Ca 0.25000000000000 0.25000000000000 0.50000000000000 40.078 > 33 62 Ca 0.75000000000000 0.25000000000000 0.50000000000000 40.078 > 33 63 Ca 0.25000000000000 0.75000000000000 0.50000000000000 40.078 > 33 64 Ca 0.75000000000000 0.75000000000000 0.50000000000000 40.078 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.2195139 0.0000000 0.0000000 0.0000000 5.2195139 0.0000000 0.0000000 0.0000000 5.2195139 -------------------------- Born effective charges -------------------------- 1 S -2.3496510 0.0000000 0.0000000 0.0000000 -2.3496510 0.0000000 0.0000000 0.0000000 -2.3496510 2 Ca 2.3496510 0.0000000 0.0000000 0.0000000 2.3496510 0.0000000 0.0000000 0.0000000 2.3496510 ---------------------------------------------------------------------------- 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: 0.00000006 (yyy) 0.00000006 (yyy) 0.00000006 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:54:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:54:23]------------------------- 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 2.816482340000000 2.816482340000000 b 2.816482340000000 0.000000000000000 2.816482340000000 c 2.816482340000000 2.816482340000000 0.000000000000000 Atomic positions (fractional): 1 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 2 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.265929359999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.265929359999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.265929359999999 Atomic positions (fractional): 1 S 0.25000000000000 0.00000000000000 0.00000000000000 32.065 > 1 2 S 0.75000000000000 0.00000000000000 0.00000000000000 32.065 > 1 3 S 0.25000000000000 0.50000000000000 0.00000000000000 32.065 > 1 4 S 0.75000000000000 0.50000000000000 0.00000000000000 32.065 > 1 5 S 0.25000000000000 0.00000000000000 0.50000000000000 32.065 > 1 6 S 0.75000000000000 0.00000000000000 0.50000000000000 32.065 > 1 7 S 0.25000000000000 0.50000000000000 0.50000000000000 32.065 > 1 8 S 0.75000000000000 0.50000000000000 0.50000000000000 32.065 > 1 9 S 0.25000000000000 0.25000000000000 0.25000000000000 32.065 > 1 10 S 0.75000000000000 0.25000000000000 0.25000000000000 32.065 > 1 11 S 0.25000000000000 0.75000000000000 0.25000000000000 32.065 > 1 12 S 0.75000000000000 0.75000000000000 0.25000000000000 32.065 > 1 13 S 0.25000000000000 0.25000000000000 0.75000000000000 32.065 > 1 14 S 0.75000000000000 0.25000000000000 0.75000000000000 32.065 > 1 15 S 0.25000000000000 0.75000000000000 0.75000000000000 32.065 > 1 16 S 0.75000000000000 0.75000000000000 0.75000000000000 32.065 > 1 17 S 0.00000000000000 0.00000000000000 0.25000000000000 32.065 > 1 18 S 0.50000000000000 0.00000000000000 0.25000000000000 32.065 > 1 19 S 0.00000000000000 0.50000000000000 0.25000000000000 32.065 > 1 20 S 0.50000000000000 0.50000000000000 0.25000000000000 32.065 > 1 21 S 0.00000000000000 0.00000000000000 0.75000000000000 32.065 > 1 22 S 0.50000000000000 0.00000000000000 0.75000000000000 32.065 > 1 23 S 0.00000000000000 0.50000000000000 0.75000000000000 32.065 > 1 24 S 0.50000000000000 0.50000000000000 0.75000000000000 32.065 > 1 25 S 0.00000000000000 0.25000000000000 0.00000000000000 32.065 > 1 26 S 0.50000000000000 0.25000000000000 0.00000000000000 32.065 > 1 27 S 0.00000000000000 0.75000000000000 0.00000000000000 32.065 > 1 28 S 0.50000000000000 0.75000000000000 0.00000000000000 32.065 > 1 29 S 0.00000000000000 0.25000000000000 0.50000000000000 32.065 > 1 30 S 0.50000000000000 0.25000000000000 0.50000000000000 32.065 > 1 31 S 0.00000000000000 0.75000000000000 0.50000000000000 32.065 > 1 32 S 0.50000000000000 0.75000000000000 0.50000000000000 32.065 > 1 33 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 33 34 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 33 35 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 33 36 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 > 33 37 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 33 38 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 > 33 39 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 > 33 40 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 > 33 41 Ca 0.00000000000000 0.25000000000000 0.25000000000000 40.078 > 33 42 Ca 0.50000000000000 0.25000000000000 0.25000000000000 40.078 > 33 43 Ca 0.00000000000000 0.75000000000000 0.25000000000000 40.078 > 33 44 Ca 0.50000000000000 0.75000000000000 0.25000000000000 40.078 > 33 45 Ca 0.00000000000000 0.25000000000000 0.75000000000000 40.078 > 33 46 Ca 0.50000000000000 0.25000000000000 0.75000000000000 40.078 > 33 47 Ca 0.00000000000000 0.75000000000000 0.75000000000000 40.078 > 33 48 Ca 0.50000000000000 0.75000000000000 0.75000000000000 40.078 > 33 49 Ca 0.25000000000000 0.00000000000000 0.25000000000000 40.078 > 33 50 Ca 0.75000000000000 0.00000000000000 0.25000000000000 40.078 > 33 51 Ca 0.25000000000000 0.50000000000000 0.25000000000000 40.078 > 33 52 Ca 0.75000000000000 0.50000000000000 0.25000000000000 40.078 > 33 53 Ca 0.25000000000000 0.00000000000000 0.75000000000000 40.078 > 33 54 Ca 0.75000000000000 0.00000000000000 0.75000000000000 40.078 > 33 55 Ca 0.25000000000000 0.50000000000000 0.75000000000000 40.078 > 33 56 Ca 0.75000000000000 0.50000000000000 0.75000000000000 40.078 > 33 57 Ca 0.25000000000000 0.25000000000000 0.00000000000000 40.078 > 33 58 Ca 0.75000000000000 0.25000000000000 0.00000000000000 40.078 > 33 59 Ca 0.25000000000000 0.75000000000000 0.00000000000000 40.078 > 33 60 Ca 0.75000000000000 0.75000000000000 0.00000000000000 40.078 > 33 61 Ca 0.25000000000000 0.25000000000000 0.50000000000000 40.078 > 33 62 Ca 0.75000000000000 0.25000000000000 0.50000000000000 40.078 > 33 63 Ca 0.25000000000000 0.75000000000000 0.50000000000000 40.078 > 33 64 Ca 0.75000000000000 0.75000000000000 0.50000000000000 40.078 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.2195139 0.0000000 0.0000000 0.0000000 5.2195139 0.0000000 0.0000000 0.0000000 5.2195139 -------------------------- Born effective charges -------------------------- 1 S -2.3496510 0.0000000 0.0000000 0.0000000 -2.3496510 0.0000000 0.0000000 0.0000000 -2.3496510 2 Ca 2.3496510 0.0000000 0.0000000 0.0000000 2.3496510 0.0000000 0.0000000 0.0000000 2.3496510 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000006 (yyy) 0.00000006 (yyy) 0.00000006 (yyy) 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: 1.17, Number of G-points: 307, Lambda: 0.28 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: 1.65e-04 2.98e-04 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 6.933 ( 0.000 0.000 0.000) 0.000 6.933 ( 0.000 0.000 0.000) 0.000 6.933 ( 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: 1.65e-04 2.98e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.846 ( -23.603 23.603 23.603) 40.881 0.846 ( -23.603 23.603 23.603) 40.881 1.326 ( -37.085 37.085 37.085) 64.234 6.904 ( 1.564 -1.564 -1.564) 2.709 6.904 ( 1.564 -1.564 -1.564) 2.709 10.284 ( 2.894 -2.894 -2.894) 5.013 ======================= Grid point 2 (3/120) ======================= q-point: ( 0.13 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.670 ( -22.741 22.741 22.741) 39.388 1.670 ( -22.741 22.741 22.741) 39.388 2.624 ( -35.908 35.908 35.908) 62.194 6.829 ( 2.592 -2.592 -2.592) 4.489 6.829 ( 2.592 -2.592 -2.592) 4.489 10.138 ( 5.208 -5.208 -5.208) 9.020 ======================= Grid point 3 (4/120) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.456 ( -21.540 21.540 21.540) 37.308 2.456 ( -21.540 21.540 21.540) 37.308 3.867 ( -33.960 33.960 33.960) 58.820 6.726 ( 3.114 -3.114 -3.114) 5.394 6.726 ( 3.114 -3.114 -3.114) 5.394 9.922 ( 6.822 -6.822 -6.822) 11.816 ======================= Grid point 4 (5/120) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.197 ( -20.118 20.118 20.118) 34.845 3.197 ( -20.118 20.118 20.118) 34.845 5.027 ( -31.249 31.249 31.249) 54.125 6.606 ( 3.731 -3.731 -3.731) 6.463 6.606 ( 3.731 -3.731 -3.731) 6.463 9.657 ( 8.162 -8.162 -8.162) 14.136 ======================= Grid point 5 (6/120) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.880 ( -18.246 18.246 18.246) 31.602 3.880 ( -18.246 18.246 18.246) 31.602 6.077 ( -27.807 27.807 27.807) 48.163 6.454 ( 4.947 -4.947 -4.947) 8.568 6.454 ( 4.947 -4.947 -4.947) 8.568 9.339 ( 9.844 -9.844 -9.844) 17.050 ======================= Grid point 6 (7/120) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.477 ( -14.997 14.997 14.997) 25.975 4.477 ( -14.997 14.997 14.997) 25.975 6.253 ( 6.215 -6.215 -6.215) 10.765 6.253 ( 6.215 -6.215 -6.215) 10.765 6.993 ( -23.673 23.673 23.673) 41.003 8.949 ( 12.171 -12.171 -12.171) 21.081 ======================= Grid point 7 (8/120) ======================= q-point: ( 0.47 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.893 ( -7.183 7.183 7.183) 12.441 4.893 ( -7.183 7.183 7.183) 12.441 6.050 ( 4.104 -4.104 -4.104) 7.109 6.050 ( 4.104 -4.104 -4.104) 7.109 7.738 ( -17.287 17.287 17.287) 29.941 8.481 ( 13.318 -13.318 -13.318) 23.067 ======================= Grid point 16 (9/120) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.815 ( -0.000 0.000 33.659) 33.659 0.815 ( -0.000 0.000 33.659) 33.659 1.692 ( -0.000 0.000 69.920) 69.920 6.949 ( -0.000 0.000 1.327) 1.327 6.949 ( -0.000 0.000 1.327) 1.327 10.190 ( 0.000 -0.000 -12.297) 12.297 ======================= Grid point 17 (10/120) ======================= q-point: ( 0.13 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.407 ( -15.737 15.737 27.262) 35.193 1.500 ( -20.846 20.846 27.457) 40.287 2.651 ( -12.859 12.859 62.208) 64.812 6.880 ( 5.762 -5.762 1.048) 8.216 6.938 ( 2.519 -2.519 1.983) 4.077 10.042 ( -1.555 1.555 -16.985) 17.127 ======================= Grid point 18 (11/120) ======================= q-point: ( 0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.124 ( -19.800 19.800 21.509) 35.309 2.328 ( -21.525 21.525 26.033) 40.054 3.720 ( -19.952 19.952 51.336) 58.580 6.739 ( 5.789 -5.789 -1.040) 8.253 6.883 ( 4.399 -4.399 2.719) 6.790 9.851 ( -0.216 0.216 -18.724) 18.726 ======================= Grid point 19 (12/120) ======================= q-point: ( 0.27 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.838 ( -20.834 20.834 17.463) 34.250 3.119 ( -18.923 18.923 26.561) 37.705 4.786 ( -23.626 23.626 40.800) 52.735 6.588 ( 4.854 -4.854 -3.110) 7.537 6.796 ( 5.899 -5.899 3.091) 8.897 9.612 ( 1.468 -1.468 -19.200) 19.311 ======================= Grid point 20 (13/120) ======================= q-point: ( 0.33 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.518 ( -20.613 20.613 14.313) 32.475 3.846 ( -15.791 15.791 26.424) 34.596 5.783 ( -24.588 24.588 29.982) 45.914 6.435 ( 4.429 -4.429 -3.714) 7.282 6.671 ( 7.613 -7.613 2.600) 11.075 9.325 ( 3.488 -3.488 -19.529) 20.142 ======================= Grid point 21 (14/120) ======================= q-point: ( 0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.143 ( -19.087 19.087 11.382) 29.294 4.477 ( -11.902 11.902 23.715) 29.081 6.214 ( 2.824 -2.824 -7.706) 8.680 6.490 ( 9.659 -9.659 1.238) 13.716 6.723 ( -21.795 21.795 24.515) 39.383 8.977 ( 6.216 -6.216 -20.261) 22.087 ======================= Grid point 22 (15/120) ======================= q-point: ( 0.47 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.667 ( -14.838 14.838 7.779) 22.380 4.916 ( -4.788 4.788 12.958) 14.620 6.059 ( 2.742 -2.742 -2.225) 4.471 6.250 ( 10.605 -10.605 -0.184) 15.000 7.483 ( -20.636 20.636 16.732) 33.640 8.546 ( 9.280 -9.280 -21.194) 24.928 ======================= Grid point 23 (16/120) ======================= q-point: (-0.47 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.921 ( 6.389 -6.389 -8.063) 12.110 4.960 ( -2.836 2.836 1.951) 4.459 6.043 ( 4.857 -4.857 0.270) 6.875 6.119 ( -2.124 2.124 12.814) 13.162 7.867 ( 7.971 -7.971 -12.733) 17.006 8.249 ( -12.299 12.299 0.405) 17.398 ======================= Grid point 24 (17/120) ======================= q-point: (-0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.520 ( 12.446 -12.446 -18.450) 25.500 4.798 ( 13.924 -13.924 -4.154) 20.125 6.077 ( -5.545 5.545 1.320) 7.953 6.368 ( -2.182 2.182 17.247) 17.521 7.243 ( 20.224 -20.224 -22.662) 36.491 8.700 ( -16.815 16.815 4.402) 24.184 ======================= Grid point 25 (18/120) ======================= q-point: (-0.33 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.945 ( 15.423 -15.423 -21.988) 30.972 4.300 ( 21.434 -21.434 -6.625) 31.028 6.251 ( -7.580 7.580 -0.177) 10.721 6.396 ( 23.380 -23.380 -21.649) 39.521 6.623 ( 2.350 -2.350 14.495) 14.871 9.108 ( -14.823 14.823 1.374) 21.008 ======================= Grid point 26 (19/120) ======================= q-point: (-0.27 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.286 ( 17.527 -17.527 -23.062) 33.856 3.663 ( 24.860 -24.860 -7.453) 35.939 5.457 ( 31.102 -31.102 -22.720) 49.507 6.413 ( -6.983 6.983 -1.552) 9.997 6.776 ( 1.663 -1.663 14.687) 14.874 9.442 ( -13.149 13.149 -0.542) 18.603 ======================= Grid point 27 (20/120) ======================= q-point: (-0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.576 ( 19.562 -19.562 -22.438) 35.620 2.959 ( 27.107 -27.107 -7.276) 39.020 4.408 ( 36.304 -36.304 -19.174) 54.805 6.551 ( -6.470 6.470 -1.748) 9.316 6.887 ( 2.225 -2.225 12.075) 12.479 9.724 ( -11.705 11.705 -1.334) 16.607 ======================= Grid point 28 (21/120) ======================= q-point: (-0.13 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.839 ( 21.969 -21.969 -18.064) 35.939 2.216 ( 29.018 -29.018 -5.530) 41.408 3.301 ( 41.080 -41.080 -12.399) 59.405 6.683 ( -6.009 6.009 -0.994) 8.557 6.956 ( 2.001 -2.001 7.786) 8.284 9.965 ( -9.899 9.899 -1.208) 14.052 ======================= Grid point 29 (22/120) ======================= q-point: (-0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.159 ( 24.219 -24.219 -0.000) 34.251 1.471 ( 30.517 -30.517 -0.000) 43.158 2.199 ( 44.825 -44.825 -0.000) 63.392 6.808 ( -4.872 4.872 0.000) 6.889 6.966 ( 1.372 -1.372 -0.000) 1.941 10.161 ( -7.174 7.174 0.000) 10.145 ======================= Grid point 32 (23/120) ======================= q-point: ( 0.13 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.577 ( -0.000 0.000 30.431) 30.431 1.577 ( -0.000 0.000 30.431) 30.431 3.275 ( -0.000 0.000 63.126) 63.126 6.992 ( -0.000 0.000 2.178) 2.178 6.992 ( -0.000 0.000 2.178) 2.178 9.760 ( 0.000 -0.000 -23.783) 23.783 ======================= Grid point 33 (24/120) ======================= q-point: ( 0.20 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.050 ( -10.246 10.246 26.200) 29.940 2.145 ( -17.034 17.034 26.298) 35.664 4.071 ( -6.655 6.655 56.368) 57.148 6.922 ( 7.175 -7.175 2.208) 10.384 6.992 ( 2.212 -2.212 2.506) 4.008 9.506 ( -4.098 4.098 -27.804) 28.402 ======================= Grid point 34 (25/120) ======================= q-point: ( 0.27 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.638 ( -15.174 15.174 21.189) 30.158 2.917 ( -22.074 22.074 23.557) 39.109 4.897 ( -11.369 11.369 46.294) 49.007 6.747 ( 8.671 -8.671 1.178) 12.319 6.950 ( 4.047 -4.047 2.788) 6.366 9.280 ( -4.817 4.817 -28.766) 29.562 ======================= Grid point 35 (26/120) ======================= q-point: ( 0.33 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.252 ( -17.364 17.364 17.059) 29.900 3.709 ( -20.972 20.972 23.150) 37.624 5.680 ( -14.612 14.612 32.257) 38.308 6.565 ( 7.251 -7.251 1.541) 10.369 6.864 ( 5.942 -5.942 2.593) 8.794 9.043 ( -3.291 3.291 -27.935) 28.320 ======================= Grid point 36 (27/120) ======================= q-point: ( 0.40 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.853 ( -17.806 17.806 13.624) 28.631 4.430 ( -16.318 16.318 22.550) 32.266 6.158 ( -2.994 2.994 -1.022) 4.355 6.629 ( -8.382 8.382 21.281) 24.360 6.723 ( 8.281 -8.281 1.721) 11.836 8.766 ( -0.375 0.375 -26.670) 26.675 ======================= Grid point 37 (28/120) ======================= q-point: ( 0.47 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.402 ( -16.262 16.262 10.229) 25.170 4.951 ( -6.767 6.767 14.637) 17.487 6.091 ( 0.767 -0.767 -1.692) 2.009 6.511 ( 10.696 -10.696 0.516) 15.135 7.209 ( -17.313 17.313 15.995) 29.245 8.420 ( 3.616 -3.616 -25.535) 26.042 ======================= Grid point 38 (29/120) ======================= q-point: ( 0.53 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.833 ( -10.943 10.943 6.013) 16.603 4.998 ( 6.616 -6.616 -5.458) 10.832 6.221 ( -4.386 4.386 15.036) 16.265 6.247 ( 10.989 -10.989 -0.067) 15.541 7.752 ( -14.345 14.345 4.992) 20.892 8.001 ( 4.236 -4.236 -22.744) 23.519 ======================= Grid point 39 (30/120) ======================= q-point: (-0.40 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.626 ( 12.852 -12.852 -14.745) 23.404 4.986 ( 2.939 -2.939 0.335) 4.170 6.061 ( 3.505 -3.505 1.081) 5.073 6.539 ( -2.887 2.887 20.373) 20.778 7.404 ( 15.053 -15.053 -20.808) 29.768 8.280 ( -19.409 19.409 -1.754) 27.505 ======================= Grid point 40 (31/120) ======================= q-point: (-0.33 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.091 ( 16.069 -16.069 -16.603) 28.144 4.708 ( 17.171 -17.171 -3.236) 24.498 6.107 ( -4.661 4.661 1.102) 6.683 6.671 ( 15.924 -15.924 -10.218) 24.729 6.872 ( 5.568 -5.568 10.227) 12.907 8.689 ( -18.482 18.482 -4.738) 26.563 ======================= Grid point 41 (32/120) ======================= q-point: (-0.27 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.490 ( 18.613 -18.613 -15.036) 30.314 4.175 ( 23.410 -23.410 -3.732) 33.316 5.931 ( 27.270 -27.270 -14.848) 41.325 6.247 ( -6.135 6.135 -0.191) 8.679 7.002 ( 2.364 -2.364 14.445) 14.827 9.048 ( -16.876 16.876 -5.016) 24.388 ======================= Grid point 42 (33/120) ======================= q-point: (-0.20 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.867 ( 21.016 -21.016 -10.257) 31.442 3.541 ( 26.538 -26.538 -2.707) 37.629 5.073 ( 33.095 -33.095 -8.659) 47.598 6.387 ( -6.185 6.185 -0.624) 8.769 7.074 ( 2.837 -2.837 8.121) 9.058 9.376 ( -14.928 14.928 -3.014) 21.326 ======================= Grid point 43 (34/120) ======================= q-point: (-0.13 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.278 ( 22.846 -22.846 -0.000) 32.310 2.870 ( 28.404 -28.404 -0.000) 40.170 4.175 ( 38.038 -38.038 -0.000) 53.794 6.530 ( -6.292 6.292 0.000) 8.899 7.059 ( 2.505 -2.505 -0.000) 3.543 9.685 ( -12.671 12.671 0.000) 17.920 ======================= Grid point 48 (35/120) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.243 ( -0.000 0.000 25.637) 25.637 2.243 ( -0.000 0.000 25.637) 25.637 4.652 ( -0.000 0.000 52.631) 52.631 7.047 ( -0.000 0.000 2.324) 2.324 7.047 ( -0.000 0.000 2.324) 2.324 9.080 ( 0.000 -0.000 -33.170) 33.170 ======================= Grid point 49 (36/120) ======================= q-point: ( 0.27 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.623 ( -7.709 7.709 21.973) 24.528 2.722 ( -15.288 15.288 22.202) 30.990 5.276 ( -3.464 3.464 44.717) 44.984 6.972 ( 7.644 -7.644 1.822) 10.962 7.050 ( 1.943 -1.943 2.271) 3.565 8.754 ( -6.420 6.420 -34.870) 36.033 ======================= Grid point 50 (37/120) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.104 ( -12.575 12.575 17.859) 25.203 3.431 ( -22.524 22.524 19.646) 37.425 5.838 ( -4.839 4.839 31.149) 31.892 6.786 ( 8.608 -8.608 2.797) 12.491 7.008 ( 3.834 -3.834 2.100) 5.814 8.536 ( -8.336 8.336 -32.666) 34.728 ======================= Grid point 51 (38/120) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.626 ( -15.223 15.223 14.236) 25.809 4.207 ( -22.931 22.931 18.774) 37.472 6.119 ( 0.128 -0.128 2.028) 2.036 6.773 ( -0.201 0.201 17.471) 17.473 6.914 ( 6.096 -6.096 1.552) 8.759 8.350 ( -6.252 6.252 -28.942) 30.262 ======================= Grid point 52 (39/120) ======================= q-point: ( 0.47 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.147 ( -15.840 15.840 10.948) 24.933 4.891 ( -14.790 14.790 15.681) 26.141 6.025 ( -0.682 0.682 -8.235) 8.291 6.752 ( 8.808 -8.808 0.711) 12.477 7.105 ( -7.561 7.561 16.761) 19.881 8.131 ( -2.087 2.087 -25.182) 25.354 ======================= Grid point 53 (40/120) ======================= q-point: ( 0.53 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.615 ( -13.917 13.917 7.504) 21.064 5.090 ( 4.846 -4.846 -2.945) 7.459 6.185 ( -12.733 12.733 9.309) 20.271 6.517 ( 11.198 -11.198 0.031) 15.836 7.468 ( -11.520 11.520 5.837) 17.306 7.843 ( 3.313 -3.313 -21.406) 21.913 ======================= Grid point 54 (41/120) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.769 ( 12.170 -12.170 -11.608) 20.760 4.946 ( -7.446 7.446 3.519) 11.102 6.248 ( 10.560 -10.560 0.159) 14.936 6.656 ( -9.289 9.289 19.545) 23.550 7.464 ( 9.069 -9.069 -17.413) 21.627 7.797 ( -15.956 15.956 -4.524) 23.014 ======================= Grid point 55 (42/120) ======================= q-point: (-0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.301 ( 15.330 -15.330 -11.214) 24.408 4.984 ( 6.767 -6.767 -0.270) 9.574 6.087 ( 2.600 -2.600 0.924) 3.791 6.902 ( 9.872 -9.872 -3.338) 14.355 7.108 ( 4.358 -4.358 9.401) 11.241 8.142 ( -20.292 20.292 -9.072) 30.098 ======================= Grid point 56 (43/120) ======================= q-point: (-0.27 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.796 ( 17.921 -17.921 -7.042) 26.305 4.654 ( 18.747 -18.747 -1.213) 26.540 6.125 ( -3.940 3.940 0.417) 5.588 6.384 ( 21.837 -21.837 -7.182) 31.707 7.212 ( 2.807 -2.807 10.108) 10.859 8.542 ( -20.429 20.429 -5.362) 29.384 ======================= Grid point 57 (44/120) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.300 ( 20.092 -20.092 -0.000) 28.415 4.130 ( 24.108 -24.108 -0.000) 34.093 5.748 ( 27.969 -27.969 -0.000) 39.555 6.244 ( -5.575 5.575 0.000) 7.885 7.197 ( 3.217 -3.217 -0.000) 4.549 8.967 ( -17.867 17.867 0.000) 25.268 ======================= Grid point 64 (45/120) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.784 ( -0.000 0.000 19.957) 19.957 2.784 ( -0.000 0.000 19.957) 19.957 5.738 ( -0.000 0.000 38.348) 38.348 7.097 ( -0.000 0.000 1.873) 1.873 7.097 ( -0.000 0.000 1.873) 1.873 8.229 ( 0.000 -0.000 -37.396) 37.396 ======================= Grid point 65 (46/120) ======================= q-point: ( 0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.081 ( -6.556 6.556 16.617) 19.028 3.186 ( -14.824 14.824 16.886) 26.919 6.130 ( 0.265 -0.265 24.689) 24.692 7.010 ( 7.257 -7.257 2.081) 10.471 7.096 ( 1.801 -1.801 1.568) 2.991 7.929 ( -9.143 9.143 -32.108) 34.614 ======================= Grid point 66 (47/120) ======================= q-point: ( 0.40 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.473 ( -11.333 11.333 13.193) 20.759 3.838 ( -23.459 23.459 14.699) 36.286 6.190 ( 5.491 -5.491 -3.799) 8.645 6.989 ( 1.409 -1.409 15.200) 15.330 7.047 ( 3.809 -3.809 1.158) 5.510 7.833 ( -9.442 9.442 -24.119) 27.569 ======================= Grid point 67 (48/120) ======================= q-point: ( 0.47 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.915 ( -14.107 14.107 10.048) 22.337 4.592 ( -24.517 24.517 13.656) 37.264 5.921 ( 4.335 -4.335 -15.812) 16.959 6.939 ( 6.306 -6.306 0.597) 8.938 7.203 ( -1.849 1.849 15.702) 15.918 7.764 ( -5.799 5.799 -18.823) 20.532 ======================= Grid point 68 (49/120) ======================= q-point: ( 0.53 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.361 ( -14.618 14.618 6.998) 21.826 5.121 ( -3.503 3.503 2.585) 5.587 5.831 ( -16.125 16.125 -6.064) 23.596 6.760 ( 9.119 -9.119 0.088) 12.896 7.399 ( -2.436 2.436 7.860) 8.582 7.652 ( -1.123 1.123 -14.022) 14.112 ======================= Grid point 69 (50/120) ======================= q-point: (-0.40 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.751 ( -12.293 12.293 3.896) 17.816 4.918 ( 10.454 -10.454 -8.551) 17.079 6.427 ( -25.135 25.135 8.650) 36.583 6.515 ( 11.268 -11.268 -0.084) 15.935 7.436 ( 2.597 -2.597 -7.630) 8.468 7.547 ( -1.843 1.843 -2.779) 3.810 ======================= Grid point 70 (51/120) ======================= q-point: (-0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.542 ( 13.479 -13.479 -5.790) 19.922 5.001 ( -5.323 5.323 1.109) 7.609 6.252 ( 10.020 -10.020 0.122) 14.170 6.994 ( -6.108 6.108 3.449) 9.301 7.287 ( 1.376 -1.376 7.815) 8.054 7.591 ( -10.802 10.802 -12.406) 19.679 ======================= Grid point 71 (52/120) ======================= q-point: (-0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.158 ( 15.953 -15.953 -0.000) 22.562 4.980 ( 8.058 -8.058 -0.000) 11.396 6.098 ( 2.327 -2.327 -0.000) 3.291 6.783 ( 15.149 -15.149 -0.000) 21.424 7.354 ( 3.345 -3.345 -0.000) 4.731 7.974 ( -23.921 23.921 0.000) 33.829 ======================= Grid point 80 (53/120) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.186 ( -0.000 0.000 14.020) 14.020 3.186 ( -0.000 0.000 14.020) 14.020 6.355 ( -0.000 0.000 7.708) 7.708 7.133 ( -0.000 0.000 1.166) 1.166 7.133 ( -0.000 0.000 1.166) 1.166 7.463 ( 0.000 -0.000 -20.007) 20.007 ======================= Grid point 81 (54/120) ======================= q-point: ( 0.40 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.408 ( -6.112 6.112 10.976) 13.970 3.519 ( -15.018 15.018 11.253) 24.036 6.213 ( 5.404 -5.404 -17.558) 19.149 7.124 ( 1.790 -1.790 0.813) 2.659 7.157 ( -0.734 0.734 8.087) 8.153 7.437 ( -5.600 5.600 -5.627) 9.715 ======================= Grid point 82 (55/120) ======================= q-point: ( 0.47 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.724 ( -10.862 10.862 8.007) 17.323 4.124 ( -24.776 24.776 9.404) 36.279 5.831 ( 5.752 -5.752 -21.183) 22.691 7.065 ( 3.905 -3.905 0.432) 5.539 7.303 ( -3.510 3.510 4.970) 7.024 7.501 ( -2.779 2.779 -0.918) 4.036 ======================= Grid point 83 (56/120) ======================= q-point: ( 0.53 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.096 ( -13.623 13.623 5.164) 19.945 4.857 ( -25.564 25.564 9.022) 37.262 5.488 ( 1.770 -1.770 -17.921) 18.095 6.946 ( 6.481 -6.481 0.101) 9.166 7.402 ( -3.371 3.371 -2.528) 5.397 7.545 ( 0.254 -0.254 3.145) 3.165 ======================= Grid point 84 (57/120) ======================= q-point: ( 0.60 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.473 ( -14.025 14.025 2.395) 19.978 5.061 ( 7.925 -7.925 -3.938) 11.879 5.778 ( -31.487 31.487 0.103) 44.530 6.760 ( 9.238 -9.238 -0.041) 13.065 7.408 ( -0.362 0.362 -3.328) 3.367 7.553 ( 1.732 -1.732 1.679) 2.970 ======================= Grid point 85 (58/120) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.797 ( -11.696 11.696 0.000) 16.541 4.800 ( 11.141 -11.141 -0.000) 15.756 6.514 ( 11.229 -11.229 -0.000) 15.880 6.531 ( -29.684 29.684 0.000) 41.980 7.357 ( 2.527 -2.527 -0.000) 3.573 7.503 ( 2.808 -2.808 -0.000) 3.971 ======================= Grid point 96 (59/120) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.449 ( -0.000 0.000 8.233) 8.233 3.449 ( -0.000 0.000 8.233) 8.233 6.005 ( 0.000 -0.000 -25.923) 25.923 7.153 ( -0.000 0.000 0.543) 0.543 7.153 ( -0.000 0.000 0.543) 0.543 7.457 ( -0.000 0.000 10.036) 10.036 ======================= Grid point 97 (60/120) ======================= q-point: ( 0.47 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.602 ( -5.993 5.993 5.421) 10.061 3.719 ( -15.499 15.499 5.666) 22.640 5.681 ( 2.892 -2.892 -20.525) 20.928 7.137 ( 1.840 -1.840 0.291) 2.618 7.200 ( -3.364 3.364 -0.697) 4.809 7.566 ( 0.342 -0.342 8.135) 8.150 ======================= Grid point 98 (61/120) ======================= q-point: ( 0.53 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.851 ( -10.738 10.738 2.676) 15.420 4.280 ( -26.333 26.333 3.574) 37.411 5.409 ( 4.302 -4.302 -10.910) 12.492 7.070 ( 3.998 -3.998 0.085) 5.655 7.275 ( -3.935 3.935 -1.547) 5.776 7.623 ( 1.067 -1.067 4.097) 4.366 ======================= Grid point 99 (62/120) ======================= q-point: (-0.40 -0.60 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.158 ( -13.493 13.493 0.000) 19.082 5.006 ( -31.946 31.946 0.000) 45.179 5.215 ( 6.477 -6.477 -0.000) 9.160 6.947 ( 6.548 -6.548 -0.000) 9.260 7.347 ( -2.885 2.885 0.000) 4.079 7.612 ( 1.779 -1.779 -0.000) 2.516 ======================= Grid point 113 (63/120) ======================= q-point: ( 0.47 0.47 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.578 ( -0.000 0.000 2.704) 2.704 3.578 ( -0.000 0.000 2.704) 2.704 5.515 ( 0.000 -0.000 -11.934) 11.934 7.161 ( -0.000 0.000 0.144) 0.144 7.161 ( -0.000 0.000 0.144) 0.144 7.649 ( -0.000 0.000 4.545) 4.545 ======================= Grid point 114 (64/120) ======================= q-point: (-0.47 -0.53 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.666 ( -5.979 5.979 0.000) 8.456 3.787 ( -15.808 15.808 0.000) 22.357 5.418 ( 2.128 -2.128 -0.000) 3.010 7.140 ( 1.869 -1.869 -0.000) 2.643 7.192 ( -2.418 2.418 0.000) 3.419 7.669 ( 0.593 -0.593 -0.000) 0.839 ======================= Grid point 262 (65/120) ======================= q-point: ( 0.20 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.791 ( -0.000 16.645 27.407) 32.066 2.092 ( -0.000 34.609 24.633) 42.480 3.486 ( -0.000 18.628 57.132) 60.092 6.773 ( 0.000 -13.399 0.896) 13.429 7.010 ( -0.000 1.503 2.263) 2.717 9.817 ( 0.000 0.999 -21.150) 21.174 ======================= Grid point 263 (66/120) ======================= q-point: ( 0.27 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.389 ( -12.664 18.323 23.411) 32.314 2.823 ( -6.258 33.192 23.418) 41.101 4.402 ( -8.231 21.700 47.936) 53.259 6.618 ( -0.177 -13.222 -0.266) 13.225 7.013 ( 7.658 2.120 2.630) 8.370 9.570 ( -2.784 -1.517 -22.889) 23.108 ======================= Grid point 264 (67/120) ======================= q-point: ( 0.33 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.042 ( -17.177 18.605 19.302) 31.840 3.557 ( -8.600 28.366 23.562) 37.865 5.308 ( -14.333 23.046 37.021) 45.904 6.463 ( -0.271 -11.765 -1.238) 11.833 6.948 ( 12.519 1.891 2.621) 12.929 9.302 ( -4.005 -4.405 -23.335) 24.083 ======================= Grid point 265 (68/120) ======================= q-point: ( 0.40 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.681 ( -18.424 18.218 15.754) 30.324 4.237 ( -8.395 21.994 23.050) 32.947 6.098 ( -13.415 16.511 13.445) 25.166 6.362 ( -4.508 -4.464 10.271) 12.073 6.823 ( 15.636 0.663 2.052) 15.784 9.002 ( -3.396 -7.430 -23.357) 24.745 ======================= Grid point 266 (69/120) ======================= q-point: ( 0.47 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.270 ( -17.444 16.821 12.349) 27.198 4.786 ( -5.719 12.803 18.059) 22.864 6.100 ( 0.760 -4.911 -4.132) 6.463 6.595 ( 16.153 -2.573 0.494) 16.364 6.990 ( -18.498 18.467 19.778) 32.778 8.646 ( -0.870 -10.639 -23.375) 25.697 ======================= Grid point 267 (70/120) ======================= q-point: ( 0.53 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.758 ( -12.736 13.100 8.067) 19.972 5.006 ( 1.324 -2.643 1.324) 3.239 6.088 ( -0.637 2.237 8.164) 8.489 6.329 ( 17.246 -5.270 -1.467) 18.093 7.627 ( -20.159 16.124 11.464) 28.245 8.216 ( 2.418 -13.070 -22.987) 26.553 ======================= Grid point 278 (71/120) ======================= q-point: ( 0.27 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.410 ( -0.000 13.348 24.387) 27.801 2.657 ( -0.000 30.526 22.747) 38.069 4.765 ( -0.000 9.863 49.573) 50.544 6.814 ( 0.000 -15.887 2.041) 16.017 7.067 ( -0.000 1.700 2.436) 2.971 9.193 ( 0.000 6.181 -30.871) 31.484 ======================= Grid point 279 (72/120) ======================= q-point: ( 0.33 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.914 ( -9.047 16.268 20.483) 27.677 3.345 ( -8.256 32.541 20.595) 39.385 5.450 ( -4.785 11.573 38.831) 40.800 6.639 ( 0.636 -15.679 1.864) 15.802 7.074 ( 7.522 2.298 2.393) 8.222 8.919 ( -4.691 4.471 -31.089) 31.758 ======================= Grid point 280 (73/120) ======================= q-point: ( 0.40 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.470 ( -13.299 17.602 16.529) 27.566 4.075 ( -12.018 28.482 20.061) 36.853 6.005 ( -6.544 8.277 16.407) 19.507 6.534 ( -1.311 -8.351 10.796) 13.711 7.003 ( 12.640 1.660 1.981) 12.902 8.663 ( -6.818 0.698 -29.458) 30.244 ======================= Grid point 281 (74/120) ======================= q-point: ( 0.47 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.023 ( -14.905 17.596 12.991) 26.468 4.731 ( -10.459 18.635 18.127) 28.023 6.082 ( -1.431 -2.468 -5.532) 6.224 6.779 ( 3.668 0.829 8.421) 9.223 6.925 ( 1.540 6.652 12.822) 14.527 8.388 ( -5.713 -3.635 -26.949) 27.787 ======================= Grid point 282 (75/120) ======================= q-point: ( 0.53 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.529 ( -13.803 15.836 9.394) 23.011 5.068 ( -0.666 -0.542 4.105) 4.194 6.104 ( -5.179 6.007 5.430) 9.612 6.584 ( 16.461 -5.825 -1.328) 17.512 7.357 ( -14.911 12.964 10.740) 22.489 8.064 ( -1.483 -7.752 -24.055) 25.317 ======================= Grid point 283 (76/120) ======================= q-point: (-0.40 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.863 ( 4.852 -9.073 -7.561) 12.768 4.925 ( -4.728 7.225 2.296) 8.935 6.282 ( 13.992 -8.616 -1.618) 16.511 6.434 ( -6.256 7.761 17.885) 20.475 7.660 ( 6.050 -10.967 -18.758) 22.555 7.792 ( -19.926 13.784 -1.078) 24.252 ======================= Grid point 284 (77/120) ======================= q-point: (-0.33 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.429 ( 12.348 -16.172 -13.671) 24.513 5.005 ( 6.737 -3.889 -1.006) 7.843 6.075 ( 3.002 -3.317 -0.558) 4.508 6.776 ( -1.869 1.822 18.219) 18.405 7.184 ( 14.066 -13.220 -14.300) 24.023 8.175 ( -23.349 13.817 -6.025) 27.791 ======================= Grid point 285 (78/120) ======================= q-point: (-0.27 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.901 ( 15.765 -18.104 -12.458) 27.046 4.664 ( 17.820 -19.925 -4.110) 27.045 6.096 ( -4.397 1.385 -1.037) 4.725 6.577 ( 23.233 -12.292 -9.969) 28.111 7.051 ( 1.791 -2.089 15.341) 15.586 8.535 ( -25.405 11.571 -7.150) 28.817 ======================= Grid point 286 (79/120) ======================= q-point: (-0.20 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.348 ( 19.040 -19.398 -8.084) 28.358 4.093 ( 20.690 -28.551 -3.330) 35.416 5.831 ( 26.370 -20.104 -6.403) 33.772 6.326 ( 2.848 10.102 -0.358) 10.502 7.140 ( 2.625 -3.098 8.652) 9.558 8.885 ( -25.747 8.001 -4.290) 27.301 ======================= Grid point 287 (80/120) ======================= q-point: (-0.13 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.818 ( 22.044 -19.838 -0.000) 29.656 3.452 ( 21.795 -32.940 -0.000) 39.498 5.136 ( 39.979 -21.623 -0.000) 45.452 6.457 ( -0.479 12.469 0.000) 12.478 7.123 ( 2.754 -2.867 -0.000) 3.975 9.232 ( -24.872 4.348 0.000) 25.249 ======================= Grid point 294 (81/120) ======================= q-point: ( 0.33 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.930 ( -0.000 11.805 19.366) 22.680 3.153 ( -0.000 28.093 18.914) 33.867 5.782 ( -0.000 3.809 34.929) 35.136 6.859 ( 0.000 -15.649 2.023) 15.779 7.121 ( -0.000 1.935 1.995) 2.779 8.400 ( 0.000 10.154 -34.637) 36.095 ======================= Grid point 295 (82/120) ======================= q-point: ( 0.40 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.346 ( -7.148 15.091 15.830) 23.010 3.789 ( -9.957 32.064 16.726) 37.510 6.109 ( -0.474 -1.848 12.189) 12.338 6.762 ( -0.372 -8.654 11.591) 14.470 7.122 ( 7.695 2.465 1.660) 8.249 8.164 ( -6.723 7.617 -30.703) 32.341 ======================= Grid point 296 (83/120) ======================= q-point: ( 0.47 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.814 ( -11.328 16.703 12.412) 23.694 4.499 ( -14.837 28.391 15.579) 35.621 6.036 ( 0.812 -6.091 -8.992) 10.891 6.928 ( 0.950 -0.806 12.862) 12.922 7.065 ( 7.947 2.538 6.861) 10.802 7.990 ( -8.698 2.526 -25.277) 26.851 ======================= Grid point 297 (84/120) ======================= q-point: ( 0.53 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.287 ( -12.982 16.601 9.189) 22.990 5.057 ( -7.523 9.247 8.264) 14.505 5.923 ( -7.132 7.857 -7.007) 12.716 6.812 ( 13.384 -4.913 -1.032) 14.294 7.276 ( -4.820 4.482 12.006) 13.692 7.814 ( -5.460 -1.951 -19.715) 20.550 ======================= Grid point 298 (85/120) ======================= q-point: ( 0.60 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.710 ( -11.452 14.135 5.789) 19.091 4.995 ( 6.621 -10.789 -8.015) 14.982 6.314 ( -18.062 19.074 9.448) 27.916 6.542 ( 13.482 -9.544 -1.315) 16.571 7.485 ( -7.251 4.443 -1.117) 8.577 7.606 ( 0.326 -3.883 -11.503) 12.145 ======================= Grid point 299 (86/120) ======================= q-point: (-0.33 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.614 ( 11.002 -14.915 -9.740) 20.937 4.997 ( -4.733 7.300 1.994) 8.926 6.233 ( 8.675 -12.213 -2.012) 15.115 6.863 ( -11.330 9.938 15.654) 21.730 7.303 ( 8.147 -7.389 -7.791) 13.479 7.691 ( -14.445 10.097 -8.463) 19.551 ======================= Grid point 300 (87/120) ======================= q-point: (-0.27 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.178 ( 14.114 -17.089 -6.173) 23.008 4.979 ( 8.422 -9.131 -0.827) 12.450 6.061 ( -0.767 -4.771 -0.459) 4.855 6.864 ( 16.502 -9.569 -4.541) 19.609 7.263 ( 1.224 -2.306 12.526) 12.795 7.972 ( -25.675 15.787 -8.736) 31.380 ======================= Grid point 301 (88/120) ======================= q-point: (-0.20 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.743 ( 16.927 -18.745 -0.000) 25.256 4.612 ( 17.008 -23.011 -0.000) 28.614 6.075 ( -3.108 -2.161 -0.000) 3.785 6.460 ( 24.426 -8.105 -0.000) 25.735 7.269 ( 2.818 -3.740 -0.000) 4.683 8.418 ( -27.417 12.638 0.000) 30.190 ======================= Grid point 310 (89/120) ======================= q-point: ( 0.40 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.323 ( -0.000 11.031 13.726) 17.609 3.544 ( -0.000 27.508 13.993) 30.862 6.258 ( 0.000 -7.787 0.391) 7.797 6.987 ( -0.000 -6.220 11.121) 12.742 7.160 ( -0.000 2.165 1.275) 2.513 7.670 ( 0.000 10.848 -23.398) 25.790 ======================= Grid point 311 (90/120) ======================= q-point: ( 0.47 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.659 ( -6.458 14.413 10.597) 19.019 4.130 ( -11.236 32.567 11.997) 36.480 6.014 ( 2.385 -9.756 -15.843) 18.758 7.094 ( 4.769 -0.587 6.262) 7.893 7.190 ( 1.262 2.079 8.820) 9.149 7.587 ( -7.050 5.051 -15.361) 17.640 ======================= Grid point 312 (91/120) ======================= q-point: ( 0.53 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.052 ( -10.600 16.061 7.629) 20.701 4.809 ( -16.300 27.535 10.679) 33.733 5.693 ( 0.544 -3.077 -18.116) 18.383 6.988 ( 10.118 -3.261 -1.047) 10.682 7.352 ( -2.243 1.166 8.934) 9.285 7.559 ( -5.774 1.098 -9.241) 10.952 ======================= Grid point 313 (92/120) ======================= q-point: ( 0.60 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.453 ( -12.083 15.798 4.731) 20.444 5.090 ( 3.294 -6.846 -4.141) 8.653 5.814 ( -22.679 27.521 -1.649) 35.700 6.778 ( 10.814 -8.258 -1.308) 13.670 7.436 ( -1.767 -0.147 -1.176) 2.127 7.531 ( -0.980 -1.066 -1.474) 2.066 ======================= Grid point 314 (93/120) ======================= q-point: (-0.33 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.799 ( -5.259 5.844 0.461) 7.876 4.813 ( 3.909 -5.706 -3.818) 7.900 6.402 ( -12.720 2.088 -0.576) 12.904 6.597 ( -4.424 11.408 3.749) 12.797 7.375 ( 3.263 -2.651 -2.231) 4.759 7.509 ( 0.119 -1.624 -2.178) 2.719 ======================= Grid point 315 (94/120) ======================= q-point: (-0.27 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.486 ( 11.673 -15.223 -0.000) 19.184 5.019 ( -3.726 5.626 0.000) 6.748 6.206 ( 5.633 -13.870 -0.000) 14.970 7.015 ( -2.471 4.553 0.000) 5.180 7.414 ( -15.291 12.886 0.000) 19.996 7.423 ( 2.435 -3.817 -0.000) 4.528 ======================= Grid point 326 (95/120) ======================= q-point: ( 0.47 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.580 ( -0.000 10.644 8.094) 13.372 3.812 ( -0.000 28.058 8.671) 29.367 5.905 ( 0.000 -7.505 -22.695) 23.904 7.182 ( -0.000 2.350 0.619) 2.431 7.185 ( -0.000 1.787 -0.089) 1.789 7.467 ( -0.000 0.693 6.511) 6.548 ======================= Grid point 327 (96/120) ======================= q-point: ( 0.53 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.847 ( -6.364 14.061 5.274) 16.311 4.354 ( -12.319 34.066 6.879) 36.872 5.560 ( 2.084 -6.663 -18.229) 19.520 7.103 ( 6.707 -1.681 -1.288) 7.034 7.281 ( -6.314 3.154 -1.969) 7.327 7.549 ( 0.111 -1.154 6.808) 6.906 ======================= Grid point 328 (97/120) ======================= q-point: ( 0.60 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.173 ( -10.429 15.732 2.566) 19.049 5.020 ( -16.938 26.980 7.731) 32.781 5.294 ( -1.044 0.434 -13.360) 13.408 6.959 ( 7.598 -6.048 -0.851) 9.748 7.352 ( -4.065 2.476 -2.092) 5.199 7.584 ( 0.889 -2.202 3.291) 4.059 ======================= Grid point 329 (98/120) ======================= q-point: (-0.33 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.509 ( -11.823 15.494 0.000) 19.490 5.011 ( 6.678 -10.785 -0.000) 12.686 5.805 ( -28.227 32.374 0.000) 42.952 6.762 ( 9.284 -9.137 -0.000) 13.026 7.386 ( -0.681 0.537 0.000) 0.868 7.555 ( 1.627 -3.065 -0.000) 3.470 ======================= Grid point 342 (99/120) ======================= q-point: ( 0.53 0.47 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.707 ( 0.000 10.482 2.664) 10.815 3.952 ( -0.000 29.011 3.039) 29.169 5.461 ( -0.000 -4.506 -11.211) 12.083 7.152 ( 0.000 -1.122 -0.906) 1.442 7.191 ( -0.000 2.453 0.171) 2.459 7.635 ( -0.000 -1.118 4.351) 4.493 ======================= Grid point 343 (100/120) ======================= q-point: (-0.40 -0.53 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.909 ( -6.391 13.953 0.000) 15.347 4.441 ( -13.100 35.731 0.000) 38.057 5.317 ( 2.154 -6.387 -0.000) 6.741 7.083 ( 4.752 -3.529 -0.000) 5.919 7.257 ( -4.025 3.119 0.000) 5.092 7.640 ( 0.570 -1.851 -0.000) 1.937 ======================= Grid point 523 (101/120) ======================= q-point: ( 0.40 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.297 ( -0.000 18.111 18.130) 25.626 3.924 ( -0.000 33.468 18.171) 38.083 5.923 ( -0.000 7.908 21.976) 23.356 6.521 ( 0.000 -10.824 8.507) 13.767 7.184 ( -0.000 3.288 2.335) 4.033 8.553 ( 0.000 1.105 -31.231) 31.250 ======================= Grid point 524 (102/120) ======================= q-point: ( 0.47 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.752 ( -6.646 18.325 14.924) 24.550 4.531 ( -5.035 27.539 16.242) 32.366 6.046 ( -1.055 -2.455 -3.616) 4.496 6.695 ( -2.585 3.073 22.099) 22.461 7.192 ( 9.644 3.243 1.743) 10.323 8.215 ( -6.444 -4.023 -29.156) 30.129 ======================= Grid point 525 (103/120) ======================= q-point: ( 0.53 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.227 ( -10.556 17.450 11.646) 23.486 4.996 ( -4.177 10.309 9.387) 14.555 5.999 ( -3.198 4.931 -3.667) 6.928 6.944 ( 8.693 0.765 3.330) 9.341 7.148 ( 1.647 4.894 9.915) 11.179 7.928 ( -9.216 -7.529 -23.405) 26.256 ======================= Grid point 526 (104/120) ======================= q-point: ( 0.60 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.671 ( -10.965 15.269 8.072) 20.457 5.009 ( 3.174 -9.473 -5.465) 11.388 6.242 ( -8.939 14.644 9.180) 19.458 6.662 ( 16.678 -9.034 -7.145) 20.269 7.417 ( -10.715 7.015 5.126) 13.795 7.688 ( -3.489 -7.552 -15.396) 17.500 ======================= Grid point 539 (105/120) ======================= q-point: ( 0.47 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.667 ( -0.000 17.127 13.063) 21.540 4.309 ( -0.000 33.253 14.184) 36.152 6.047 ( 0.000 -8.303 -7.514) 11.199 6.916 ( -0.000 -0.031 19.404) 19.404 7.231 ( -0.000 3.695 1.577) 4.018 7.839 ( 0.000 2.263 -26.656) 26.752 ======================= Grid point 540 (106/120) ======================= q-point: ( 0.53 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.048 ( -5.961 17.598 10.046) 21.122 4.856 ( -6.038 23.593 11.088) 26.759 5.846 ( -0.838 -1.310 -12.706) 12.801 7.085 ( 6.234 -0.633 5.571) 8.384 7.251 ( 4.132 2.864 6.339) 8.090 7.621 ( -9.052 -2.555 -17.768) 20.104 ======================= Grid point 541 (107/120) ======================= q-point: ( 0.60 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.448 ( -9.480 16.739 7.057) 20.491 5.076 ( 0.466 -5.321 -2.418) 5.863 5.927 ( -12.000 21.319 -2.489) 24.591 6.864 ( 12.803 -8.456 -6.178) 16.540 7.378 ( -2.204 1.238 6.441) 6.919 7.541 ( -5.582 -1.970 -8.120) 10.048 ======================= Grid point 542 (108/120) ======================= q-point: (-0.33 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.800 ( -2.498 1.957 -0.615) 3.232 4.836 ( -0.469 -1.988 -3.773) 4.290 6.311 ( -10.659 1.007 -5.277) 11.936 6.611 ( 1.628 3.839 5.435) 6.850 7.413 ( 1.350 -1.558 -2.760) 3.445 7.511 ( -2.702 0.044 -2.342) 3.576 ======================= Grid point 543 (109/120) ======================= q-point: (-0.27 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.458 ( 9.470 -16.447 -5.529) 19.767 5.045 ( -2.433 5.317 0.365) 5.859 6.076 ( 0.704 -17.329 -3.975) 17.793 6.995 ( -9.648 9.902 8.591) 16.277 7.313 ( 5.649 -2.345 3.162) 6.885 7.517 ( -8.466 3.502 -10.041) 13.592 ======================= Grid point 544 (110/120) ======================= q-point: (-0.20 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.090 ( 12.335 -17.853 -0.000) 21.700 4.935 ( 10.011 -15.825 -0.000) 18.725 5.961 ( -6.103 -3.460 -0.000) 7.016 6.965 ( 16.413 -3.639 -0.000) 16.812 7.327 ( 1.996 -4.231 -0.000) 4.679 7.746 ( -26.757 10.222 0.000) 28.643 ======================= Grid point 555 (111/120) ======================= q-point: ( 0.53 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.914 ( 0.000 16.585 7.766) 18.314 4.593 ( -0.000 33.345 9.829) 34.763 5.711 ( -0.000 -7.049 -18.582) 19.874 7.193 ( 0.000 -1.803 -1.922) 2.635 7.259 ( -0.000 4.016 0.827) 4.101 7.470 ( -0.000 -0.965 1.075) 1.445 ======================= Grid point 556 (112/120) ======================= q-point: ( 0.60 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.226 ( -5.762 17.160 5.012) 18.782 5.052 ( -4.191 12.089 5.437) 13.902 5.502 ( -4.128 12.020 -13.873) 18.814 7.009 ( 7.500 -7.298 -5.584) 11.861 7.351 ( -4.510 3.064 -0.857) 5.519 7.510 ( -0.391 -2.045 4.989) 5.406 ======================= Grid point 557 (113/120) ======================= q-point: ( 0.67 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.560 ( -9.017 16.261 2.354) 18.743 4.965 ( 4.189 -12.273 -4.225) 13.639 5.880 ( -18.639 26.368 -1.215) 32.313 6.762 ( 7.750 -9.916 -1.901) 12.728 7.401 ( -0.743 1.866 -1.066) 2.274 7.520 ( 0.461 -3.129 1.610) 3.549 ======================= Grid point 558 (114/120) ======================= q-point: (-0.27 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.707 ( 6.991 -14.741 -0.000) 16.315 4.860 ( -8.542 13.410 0.000) 15.900 6.222 ( -9.055 -8.451 -0.000) 12.386 6.705 ( -7.286 13.910 0.000) 15.703 7.392 ( 3.209 0.457 -0.000) 3.242 7.469 ( 1.396 -4.162 -0.000) 4.390 ======================= Grid point 571 (115/120) ======================= q-point: ( 0.60 0.47 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.036 ( 0.000 16.344 2.565) 16.544 4.775 ( -0.000 36.115 5.158) 36.481 5.314 ( -0.000 -6.843 -11.451) 13.340 7.079 ( 0.000 -5.685 -2.985) 6.421 7.271 ( -0.000 4.193 0.245) 4.200 7.595 ( -0.000 -2.328 3.762) 4.424 ======================= Grid point 572 (116/120) ======================= q-point: (-0.33 -0.53 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.286 ( -5.737 17.012 0.000) 17.953 5.116 ( 2.216 -10.616 -0.000) 10.845 5.316 ( -11.214 35.220 0.000) 36.962 6.940 ( 4.831 -9.044 -0.000) 10.254 7.340 ( -2.157 3.854 0.000) 4.417 7.580 ( 0.521 -3.193 -0.000) 3.235 ======================= Grid point 785 (117/120) ======================= q-point: ( 0.60 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.324 ( 0.000 17.305 7.373) 18.811 5.067 ( -0.000 0.600 0.825) 1.020 5.789 ( -0.000 17.953 -7.786) 19.569 7.059 ( 0.000 -10.688 -10.552) 15.019 7.363 ( 0.000 4.607 1.109) 4.739 7.423 ( -0.000 -2.209 3.349) 4.012 ======================= Grid point 786 (118/120) ======================= q-point: ( 0.67 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.625 ( -5.097 15.978 4.694) 17.416 4.916 ( 1.831 -13.099 -6.779) 14.862 6.023 ( -7.570 17.585 -5.044) 19.799 6.752 ( 4.702 -11.903 -5.370) 13.879 7.424 ( 0.493 2.113 1.778) 2.805 7.464 ( -1.778 -0.815 1.337) 2.369 ======================= Grid point 801 (119/120) ======================= q-point: ( 0.67 0.47 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.440 ( 0.000 17.045 2.441) 17.219 5.012 ( -0.000 -11.482 -3.133) 11.901 5.652 ( -0.000 28.020 -2.988) 28.178 6.866 ( 0.000 -11.823 -3.834) 12.429 7.380 ( -0.000 4.809 0.345) 4.822 7.526 ( -0.000 -3.450 2.640) 4.344 ======================= Grid point 802 (120/120) ======================= q-point: (-0.27 0.47 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 2.98e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.681 ( -4.946 15.812 0.000) 16.567 4.817 ( 2.317 -14.505 -0.000) 14.689 5.941 ( -8.131 11.169 0.000) 13.815 6.710 ( 2.146 -5.279 -0.000) 5.699 7.435 ( 0.640 4.066 0.000) 4.117 7.490 ( 0.443 -4.342 -0.000) 4.364 =================== 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 1192.376 1192.376 1192.376 0.000 -0.000 -0.000 3/20250 20.0 1145.730 1145.730 1145.730 0.000 -0.000 -0.000 3/20250 30.0 578.450 578.450 578.450 0.000 -0.000 -0.000 3/20250 40.0 309.576 309.576 309.576 0.000 -0.000 -0.000 3/20250 50.0 195.620 195.620 195.620 0.000 -0.000 -0.000 3/20250 60.0 143.196 143.196 143.196 0.000 -0.000 -0.000 3/20250 70.0 115.188 115.188 115.188 0.000 -0.000 -0.000 3/20250 80.0 98.092 98.092 98.092 0.000 -0.000 -0.000 3/20250 90.0 86.512 86.512 86.512 0.000 -0.000 -0.000 3/20250 100.0 78.029 78.029 78.029 0.000 -0.000 -0.000 3/20250 110.0 71.448 71.448 71.448 0.000 -0.000 -0.000 3/20250 120.0 66.123 66.123 66.123 0.000 -0.000 -0.000 3/20250 130.0 61.679 61.679 61.679 0.000 -0.000 -0.000 3/20250 140.0 57.884 57.884 57.884 0.000 -0.000 -0.000 3/20250 150.0 54.586 54.586 54.586 0.000 -0.000 -0.000 3/20250 160.0 51.681 51.681 51.681 0.000 -0.000 -0.000 3/20250 170.0 49.094 49.094 49.094 0.000 -0.000 -0.000 3/20250 180.0 46.771 46.771 46.771 0.000 -0.000 -0.000 3/20250 190.0 44.670 44.670 44.670 0.000 -0.000 -0.000 3/20250 200.0 42.758 42.758 42.758 0.000 -0.000 -0.000 3/20250 210.0 41.009 41.009 41.009 0.000 -0.000 -0.000 3/20250 220.0 39.402 39.402 39.402 0.000 -0.000 -0.000 3/20250 230.0 37.919 37.919 37.919 0.000 -0.000 -0.000 3/20250 240.0 36.546 36.546 36.546 0.000 -0.000 -0.000 3/20250 250.0 35.271 35.271 35.271 0.000 -0.000 -0.000 3/20250 260.0 34.084 34.084 34.084 0.000 -0.000 -0.000 3/20250 270.0 32.975 32.975 32.975 0.000 -0.000 -0.000 3/20250 280.0 31.936 31.936 31.936 0.000 -0.000 -0.000 3/20250 290.0 30.962 30.962 30.962 0.000 -0.000 -0.000 3/20250 300.0 30.046 30.046 30.046 0.000 -0.000 -0.000 3/20250 310.0 29.183 29.183 29.183 0.000 -0.000 -0.000 3/20250 320.0 28.369 28.369 28.369 0.000 -0.000 -0.000 3/20250 330.0 27.600 27.600 27.600 0.000 -0.000 -0.000 3/20250 340.0 26.871 26.871 26.871 0.000 -0.000 -0.000 3/20250 350.0 26.180 26.180 26.180 0.000 -0.000 -0.000 3/20250 360.0 25.524 25.524 25.524 0.000 -0.000 -0.000 3/20250 370.0 24.900 24.900 24.900 0.000 -0.000 -0.000 3/20250 380.0 24.306 24.306 24.306 0.000 -0.000 -0.000 3/20250 390.0 23.740 23.740 23.740 0.000 -0.000 -0.000 3/20250 400.0 23.199 23.199 23.199 0.000 -0.000 -0.000 3/20250 410.0 22.683 22.683 22.683 0.000 -0.000 -0.000 3/20250 420.0 22.190 22.190 22.190 0.000 -0.000 -0.000 3/20250 430.0 21.717 21.717 21.717 0.000 -0.000 -0.000 3/20250 440.0 21.264 21.264 21.264 0.000 -0.000 -0.000 3/20250 450.0 20.830 20.830 20.830 0.000 -0.000 -0.000 3/20250 460.0 20.414 20.414 20.414 0.000 -0.000 -0.000 3/20250 470.0 20.013 20.013 20.013 0.000 -0.000 -0.000 3/20250 480.0 19.628 19.628 19.628 0.000 -0.000 -0.000 3/20250 490.0 19.258 19.258 19.258 0.000 -0.000 -0.000 3/20250 500.0 18.902 18.902 18.902 0.000 -0.000 -0.000 3/20250 510.0 18.558 18.558 18.558 0.000 -0.000 -0.000 3/20250 520.0 18.227 18.227 18.227 0.000 -0.000 -0.000 3/20250 530.0 17.907 17.907 17.907 0.000 -0.000 -0.000 3/20250 540.0 17.599 17.599 17.599 0.000 -0.000 -0.000 3/20250 550.0 17.301 17.301 17.301 0.000 -0.000 -0.000 3/20250 560.0 17.012 17.012 17.012 0.000 -0.000 -0.000 3/20250 570.0 16.734 16.734 16.734 0.000 -0.000 -0.000 3/20250 580.0 16.464 16.464 16.464 0.000 -0.000 -0.000 3/20250 590.0 16.203 16.203 16.203 0.000 -0.000 -0.000 3/20250 600.0 15.950 15.950 15.950 0.000 -0.000 -0.000 3/20250 610.0 15.705 15.705 15.705 0.000 -0.000 -0.000 3/20250 620.0 15.467 15.467 15.467 0.000 -0.000 -0.000 3/20250 630.0 15.237 15.237 15.237 0.000 -0.000 -0.000 3/20250 640.0 15.013 15.013 15.013 0.000 -0.000 -0.000 3/20250 650.0 14.796 14.796 14.796 0.000 -0.000 -0.000 3/20250 660.0 14.585 14.585 14.585 0.000 -0.000 -0.000 3/20250 670.0 14.379 14.379 14.379 0.000 -0.000 -0.000 3/20250 680.0 14.180 14.180 14.180 0.000 -0.000 -0.000 3/20250 690.0 13.986 13.986 13.986 0.000 -0.000 -0.000 3/20250 700.0 13.797 13.797 13.797 0.000 -0.000 -0.000 3/20250 710.0 13.614 13.614 13.614 0.000 -0.000 -0.000 3/20250 720.0 13.435 13.435 13.435 0.000 -0.000 -0.000 3/20250 730.0 13.261 13.261 13.261 0.000 -0.000 -0.000 3/20250 740.0 13.091 13.091 13.091 0.000 -0.000 -0.000 3/20250 750.0 12.925 12.925 12.925 0.000 -0.000 -0.000 3/20250 760.0 12.764 12.764 12.764 0.000 -0.000 -0.000 3/20250 770.0 12.607 12.607 12.607 0.000 -0.000 -0.000 3/20250 780.0 12.453 12.453 12.453 0.000 -0.000 -0.000 3/20250 790.0 12.303 12.303 12.303 0.000 -0.000 -0.000 3/20250 800.0 12.157 12.157 12.157 0.000 -0.000 -0.000 3/20250 810.0 12.014 12.014 12.014 0.000 -0.000 -0.000 3/20250 820.0 11.875 11.875 11.875 0.000 -0.000 -0.000 3/20250 830.0 11.739 11.739 11.739 0.000 -0.000 -0.000 3/20250 840.0 11.606 11.606 11.606 0.000 -0.000 -0.000 3/20250 850.0 11.475 11.475 11.475 0.000 -0.000 -0.000 3/20250 860.0 11.348 11.348 11.348 0.000 -0.000 -0.000 3/20250 870.0 11.224 11.224 11.224 0.000 -0.000 -0.000 3/20250 880.0 11.102 11.102 11.102 0.000 -0.000 -0.000 3/20250 890.0 10.983 10.983 10.983 0.000 -0.000 -0.000 3/20250 900.0 10.866 10.866 10.866 0.000 -0.000 -0.000 3/20250 910.0 10.752 10.752 10.752 0.000 -0.000 -0.000 3/20250 920.0 10.640 10.640 10.640 0.000 -0.000 -0.000 3/20250 930.0 10.531 10.531 10.531 0.000 -0.000 -0.000 3/20250 940.0 10.423 10.423 10.423 0.000 -0.000 -0.000 3/20250 950.0 10.318 10.318 10.318 0.000 -0.000 -0.000 3/20250 960.0 10.215 10.215 10.215 0.000 -0.000 -0.000 3/20250 970.0 10.114 10.114 10.114 0.000 -0.000 -0.000 3/20250 980.0 10.015 10.015 10.015 0.000 -0.000 -0.000 3/20250 990.0 9.918 9.918 9.918 0.000 -0.000 -0.000 3/20250 1000.0 9.823 9.823 9.823 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 18:55:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|