----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 18:49:49]------------------------- 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 2.935865179999999 2.935865179999999 b 2.935865179999999 0.000000000000000 2.935865179999999 c 2.935865179999999 2.935865179999999 0.000000000000000 Atomic positions (fractional): *1 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 *2 Se 0.50000000000000 0.50000000000000 0.50000000000000 78.960 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.871730359999998 0.000000000000000 0.000000000000000 b 0.000000000000000 5.871730359999998 0.000000000000000 c 0.000000000000000 0.000000000000000 5.871730359999998 Atomic positions (fractional): *1 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 1 2 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 > 1 3 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 > 1 4 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 > 1 *5 Se 0.50000000000000 0.00000000000000 0.00000000000000 78.960 > 2 6 Se 0.50000000000000 0.50000000000000 0.50000000000000 78.960 > 2 7 Se 0.00000000000000 0.00000000000000 0.50000000000000 78.960 > 2 8 Se 0.00000000000000 0.50000000000000 0.00000000000000 78.960 > 2 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.743460719999996 0.000000000000000 0.000000000000000 b 0.000000000000000 11.743460719999996 0.000000000000000 c 0.000000000000000 0.000000000000000 11.743460719999996 Atomic positions (fractional): *1 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 1 2 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 1 3 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 1 4 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 > 1 5 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 1 6 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 > 1 7 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 > 1 8 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 > 1 9 Ca 0.00000000000000 0.25000000000000 0.25000000000000 40.078 > 1 10 Ca 0.50000000000000 0.25000000000000 0.25000000000000 40.078 > 1 11 Ca 0.00000000000000 0.75000000000000 0.25000000000000 40.078 > 1 12 Ca 0.50000000000000 0.75000000000000 0.25000000000000 40.078 > 1 13 Ca 0.00000000000000 0.25000000000000 0.75000000000000 40.078 > 1 14 Ca 0.50000000000000 0.25000000000000 0.75000000000000 40.078 > 1 15 Ca 0.00000000000000 0.75000000000000 0.75000000000000 40.078 > 1 16 Ca 0.50000000000000 0.75000000000000 0.75000000000000 40.078 > 1 17 Ca 0.25000000000000 0.00000000000000 0.25000000000000 40.078 > 1 18 Ca 0.75000000000000 0.00000000000000 0.25000000000000 40.078 > 1 19 Ca 0.25000000000000 0.50000000000000 0.25000000000000 40.078 > 1 20 Ca 0.75000000000000 0.50000000000000 0.25000000000000 40.078 > 1 21 Ca 0.25000000000000 0.00000000000000 0.75000000000000 40.078 > 1 22 Ca 0.75000000000000 0.00000000000000 0.75000000000000 40.078 > 1 23 Ca 0.25000000000000 0.50000000000000 0.75000000000000 40.078 > 1 24 Ca 0.75000000000000 0.50000000000000 0.75000000000000 40.078 > 1 25 Ca 0.25000000000000 0.25000000000000 0.00000000000000 40.078 > 1 26 Ca 0.75000000000000 0.25000000000000 0.00000000000000 40.078 > 1 27 Ca 0.25000000000000 0.75000000000000 0.00000000000000 40.078 > 1 28 Ca 0.75000000000000 0.75000000000000 0.00000000000000 40.078 > 1 29 Ca 0.25000000000000 0.25000000000000 0.50000000000000 40.078 > 1 30 Ca 0.75000000000000 0.25000000000000 0.50000000000000 40.078 > 1 31 Ca 0.25000000000000 0.75000000000000 0.50000000000000 40.078 > 1 32 Ca 0.75000000000000 0.75000000000000 0.50000000000000 40.078 > 1 *33 Se 0.25000000000000 0.00000000000000 0.00000000000000 78.960 > 2 34 Se 0.75000000000000 0.00000000000000 0.00000000000000 78.960 > 2 35 Se 0.25000000000000 0.50000000000000 0.00000000000000 78.960 > 2 36 Se 0.75000000000000 0.50000000000000 0.00000000000000 78.960 > 2 37 Se 0.25000000000000 0.00000000000000 0.50000000000000 78.960 > 2 38 Se 0.75000000000000 0.00000000000000 0.50000000000000 78.960 > 2 39 Se 0.25000000000000 0.50000000000000 0.50000000000000 78.960 > 2 40 Se 0.75000000000000 0.50000000000000 0.50000000000000 78.960 > 2 41 Se 0.25000000000000 0.25000000000000 0.25000000000000 78.960 > 2 42 Se 0.75000000000000 0.25000000000000 0.25000000000000 78.960 > 2 43 Se 0.25000000000000 0.75000000000000 0.25000000000000 78.960 > 2 44 Se 0.75000000000000 0.75000000000000 0.25000000000000 78.960 > 2 45 Se 0.25000000000000 0.25000000000000 0.75000000000000 78.960 > 2 46 Se 0.75000000000000 0.25000000000000 0.75000000000000 78.960 > 2 47 Se 0.25000000000000 0.75000000000000 0.75000000000000 78.960 > 2 48 Se 0.75000000000000 0.75000000000000 0.75000000000000 78.960 > 2 49 Se 0.00000000000000 0.00000000000000 0.25000000000000 78.960 > 2 50 Se 0.50000000000000 0.00000000000000 0.25000000000000 78.960 > 2 51 Se 0.00000000000000 0.50000000000000 0.25000000000000 78.960 > 2 52 Se 0.50000000000000 0.50000000000000 0.25000000000000 78.960 > 2 53 Se 0.00000000000000 0.00000000000000 0.75000000000000 78.960 > 2 54 Se 0.50000000000000 0.00000000000000 0.75000000000000 78.960 > 2 55 Se 0.00000000000000 0.50000000000000 0.75000000000000 78.960 > 2 56 Se 0.50000000000000 0.50000000000000 0.75000000000000 78.960 > 2 57 Se 0.00000000000000 0.25000000000000 0.00000000000000 78.960 > 2 58 Se 0.50000000000000 0.25000000000000 0.00000000000000 78.960 > 2 59 Se 0.00000000000000 0.75000000000000 0.00000000000000 78.960 > 2 60 Se 0.50000000000000 0.75000000000000 0.00000000000000 78.960 > 2 61 Se 0.00000000000000 0.25000000000000 0.50000000000000 78.960 > 2 62 Se 0.50000000000000 0.25000000000000 0.50000000000000 78.960 > 2 63 Se 0.00000000000000 0.75000000000000 0.50000000000000 78.960 > 2 64 Se 0.50000000000000 0.75000000000000 0.50000000000000 78.960 > 2 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.8491803 0.0000000 0.0000000 0.0000000 5.8491803 0.0000000 0.0000000 0.0000000 5.8491803 -------------------------- Born effective charges -------------------------- 1 Ca 2.3511421 0.0000000 0.0000000 0.0000000 2.3511421 0.0000000 0.0000000 0.0000000 2.3511421 2 Se -2.3511421 0.0000000 0.0000000 0.0000000 -2.3511421 0.0000000 0.0000000 0.0000000 -2.3511421 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 192/192 Permutation basis: 852/852 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 33 Number of blocks in projector: 33 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 28 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 3 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 2 Use standard eigh solver. Tree of FC basis block matrices: - (33, 31), data: False |-- (2, 2), data: True |-- (3, 3), data: True |-- (28, 26), data: True ----- Solver_atoms: 1 -- 64 / 64 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 80 / 80 - Time: 0.006 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.007 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 192/192 Permutation basis: 852/852 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 33 Number of blocks in projector: 33 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 28 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 3 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 2 Use standard eigh solver. Tree of FC basis block matrices: - (33, 31), data: False |-- (2, 2), data: True |-- (3, 3), data: True |-- (28, 26), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 18:49:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:49:52]------------------------- 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 2.935865179999999 2.935865179999999 b 2.935865179999999 0.000000000000000 2.935865179999999 c 2.935865179999999 2.935865179999999 0.000000000000000 Atomic positions (fractional): 1 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 2 Se 0.50000000000000 0.50000000000000 0.50000000000000 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.743460719999996 0.000000000000000 0.000000000000000 b 0.000000000000000 11.743460719999996 0.000000000000000 c 0.000000000000000 0.000000000000000 11.743460719999996 Atomic positions (fractional): 1 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 1 2 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 1 3 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 1 4 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 > 1 5 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 1 6 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 > 1 7 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 > 1 8 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 > 1 9 Ca 0.00000000000000 0.25000000000000 0.25000000000000 40.078 > 1 10 Ca 0.50000000000000 0.25000000000000 0.25000000000000 40.078 > 1 11 Ca 0.00000000000000 0.75000000000000 0.25000000000000 40.078 > 1 12 Ca 0.50000000000000 0.75000000000000 0.25000000000000 40.078 > 1 13 Ca 0.00000000000000 0.25000000000000 0.75000000000000 40.078 > 1 14 Ca 0.50000000000000 0.25000000000000 0.75000000000000 40.078 > 1 15 Ca 0.00000000000000 0.75000000000000 0.75000000000000 40.078 > 1 16 Ca 0.50000000000000 0.75000000000000 0.75000000000000 40.078 > 1 17 Ca 0.25000000000000 0.00000000000000 0.25000000000000 40.078 > 1 18 Ca 0.75000000000000 0.00000000000000 0.25000000000000 40.078 > 1 19 Ca 0.25000000000000 0.50000000000000 0.25000000000000 40.078 > 1 20 Ca 0.75000000000000 0.50000000000000 0.25000000000000 40.078 > 1 21 Ca 0.25000000000000 0.00000000000000 0.75000000000000 40.078 > 1 22 Ca 0.75000000000000 0.00000000000000 0.75000000000000 40.078 > 1 23 Ca 0.25000000000000 0.50000000000000 0.75000000000000 40.078 > 1 24 Ca 0.75000000000000 0.50000000000000 0.75000000000000 40.078 > 1 25 Ca 0.25000000000000 0.25000000000000 0.00000000000000 40.078 > 1 26 Ca 0.75000000000000 0.25000000000000 0.00000000000000 40.078 > 1 27 Ca 0.25000000000000 0.75000000000000 0.00000000000000 40.078 > 1 28 Ca 0.75000000000000 0.75000000000000 0.00000000000000 40.078 > 1 29 Ca 0.25000000000000 0.25000000000000 0.50000000000000 40.078 > 1 30 Ca 0.75000000000000 0.25000000000000 0.50000000000000 40.078 > 1 31 Ca 0.25000000000000 0.75000000000000 0.50000000000000 40.078 > 1 32 Ca 0.75000000000000 0.75000000000000 0.50000000000000 40.078 > 1 33 Se 0.25000000000000 0.00000000000000 0.00000000000000 78.960 > 33 34 Se 0.75000000000000 0.00000000000000 0.00000000000000 78.960 > 33 35 Se 0.25000000000000 0.50000000000000 0.00000000000000 78.960 > 33 36 Se 0.75000000000000 0.50000000000000 0.00000000000000 78.960 > 33 37 Se 0.25000000000000 0.00000000000000 0.50000000000000 78.960 > 33 38 Se 0.75000000000000 0.00000000000000 0.50000000000000 78.960 > 33 39 Se 0.25000000000000 0.50000000000000 0.50000000000000 78.960 > 33 40 Se 0.75000000000000 0.50000000000000 0.50000000000000 78.960 > 33 41 Se 0.25000000000000 0.25000000000000 0.25000000000000 78.960 > 33 42 Se 0.75000000000000 0.25000000000000 0.25000000000000 78.960 > 33 43 Se 0.25000000000000 0.75000000000000 0.25000000000000 78.960 > 33 44 Se 0.75000000000000 0.75000000000000 0.25000000000000 78.960 > 33 45 Se 0.25000000000000 0.25000000000000 0.75000000000000 78.960 > 33 46 Se 0.75000000000000 0.25000000000000 0.75000000000000 78.960 > 33 47 Se 0.25000000000000 0.75000000000000 0.75000000000000 78.960 > 33 48 Se 0.75000000000000 0.75000000000000 0.75000000000000 78.960 > 33 49 Se 0.00000000000000 0.00000000000000 0.25000000000000 78.960 > 33 50 Se 0.50000000000000 0.00000000000000 0.25000000000000 78.960 > 33 51 Se 0.00000000000000 0.50000000000000 0.25000000000000 78.960 > 33 52 Se 0.50000000000000 0.50000000000000 0.25000000000000 78.960 > 33 53 Se 0.00000000000000 0.00000000000000 0.75000000000000 78.960 > 33 54 Se 0.50000000000000 0.00000000000000 0.75000000000000 78.960 > 33 55 Se 0.00000000000000 0.50000000000000 0.75000000000000 78.960 > 33 56 Se 0.50000000000000 0.50000000000000 0.75000000000000 78.960 > 33 57 Se 0.00000000000000 0.25000000000000 0.00000000000000 78.960 > 33 58 Se 0.50000000000000 0.25000000000000 0.00000000000000 78.960 > 33 59 Se 0.00000000000000 0.75000000000000 0.00000000000000 78.960 > 33 60 Se 0.50000000000000 0.75000000000000 0.00000000000000 78.960 > 33 61 Se 0.00000000000000 0.25000000000000 0.50000000000000 78.960 > 33 62 Se 0.50000000000000 0.25000000000000 0.50000000000000 78.960 > 33 63 Se 0.00000000000000 0.75000000000000 0.50000000000000 78.960 > 33 64 Se 0.50000000000000 0.75000000000000 0.50000000000000 78.960 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.8491803 0.0000000 0.0000000 0.0000000 5.8491803 0.0000000 0.0000000 0.0000000 5.8491803 -------------------------- Born effective charges -------------------------- 1 Ca 2.3511421 0.0000000 0.0000000 0.0000000 2.3511421 0.0000000 0.0000000 0.0000000 2.3511421 2 Se -2.3511421 0.0000000 0.0000000 0.0000000 -2.3511421 0.0000000 0.0000000 0.0000000 -2.3511421 ---------------------------------------------------------------------------- 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: 0.00000007 (yyy) 0.00000007 (yyy) 0.00000007 (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 18:49:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:49:53]------------------------- 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 2.935865179999999 2.935865179999999 b 2.935865179999999 0.000000000000000 2.935865179999999 c 2.935865179999999 2.935865179999999 0.000000000000000 Atomic positions (fractional): 1 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 2 Se 0.50000000000000 0.50000000000000 0.50000000000000 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.743460719999996 0.000000000000000 0.000000000000000 b 0.000000000000000 11.743460719999996 0.000000000000000 c 0.000000000000000 0.000000000000000 11.743460719999996 Atomic positions (fractional): 1 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 1 2 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 1 3 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 1 4 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 > 1 5 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 1 6 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 > 1 7 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 > 1 8 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 > 1 9 Ca 0.00000000000000 0.25000000000000 0.25000000000000 40.078 > 1 10 Ca 0.50000000000000 0.25000000000000 0.25000000000000 40.078 > 1 11 Ca 0.00000000000000 0.75000000000000 0.25000000000000 40.078 > 1 12 Ca 0.50000000000000 0.75000000000000 0.25000000000000 40.078 > 1 13 Ca 0.00000000000000 0.25000000000000 0.75000000000000 40.078 > 1 14 Ca 0.50000000000000 0.25000000000000 0.75000000000000 40.078 > 1 15 Ca 0.00000000000000 0.75000000000000 0.75000000000000 40.078 > 1 16 Ca 0.50000000000000 0.75000000000000 0.75000000000000 40.078 > 1 17 Ca 0.25000000000000 0.00000000000000 0.25000000000000 40.078 > 1 18 Ca 0.75000000000000 0.00000000000000 0.25000000000000 40.078 > 1 19 Ca 0.25000000000000 0.50000000000000 0.25000000000000 40.078 > 1 20 Ca 0.75000000000000 0.50000000000000 0.25000000000000 40.078 > 1 21 Ca 0.25000000000000 0.00000000000000 0.75000000000000 40.078 > 1 22 Ca 0.75000000000000 0.00000000000000 0.75000000000000 40.078 > 1 23 Ca 0.25000000000000 0.50000000000000 0.75000000000000 40.078 > 1 24 Ca 0.75000000000000 0.50000000000000 0.75000000000000 40.078 > 1 25 Ca 0.25000000000000 0.25000000000000 0.00000000000000 40.078 > 1 26 Ca 0.75000000000000 0.25000000000000 0.00000000000000 40.078 > 1 27 Ca 0.25000000000000 0.75000000000000 0.00000000000000 40.078 > 1 28 Ca 0.75000000000000 0.75000000000000 0.00000000000000 40.078 > 1 29 Ca 0.25000000000000 0.25000000000000 0.50000000000000 40.078 > 1 30 Ca 0.75000000000000 0.25000000000000 0.50000000000000 40.078 > 1 31 Ca 0.25000000000000 0.75000000000000 0.50000000000000 40.078 > 1 32 Ca 0.75000000000000 0.75000000000000 0.50000000000000 40.078 > 1 33 Se 0.25000000000000 0.00000000000000 0.00000000000000 78.960 > 33 34 Se 0.75000000000000 0.00000000000000 0.00000000000000 78.960 > 33 35 Se 0.25000000000000 0.50000000000000 0.00000000000000 78.960 > 33 36 Se 0.75000000000000 0.50000000000000 0.00000000000000 78.960 > 33 37 Se 0.25000000000000 0.00000000000000 0.50000000000000 78.960 > 33 38 Se 0.75000000000000 0.00000000000000 0.50000000000000 78.960 > 33 39 Se 0.25000000000000 0.50000000000000 0.50000000000000 78.960 > 33 40 Se 0.75000000000000 0.50000000000000 0.50000000000000 78.960 > 33 41 Se 0.25000000000000 0.25000000000000 0.25000000000000 78.960 > 33 42 Se 0.75000000000000 0.25000000000000 0.25000000000000 78.960 > 33 43 Se 0.25000000000000 0.75000000000000 0.25000000000000 78.960 > 33 44 Se 0.75000000000000 0.75000000000000 0.25000000000000 78.960 > 33 45 Se 0.25000000000000 0.25000000000000 0.75000000000000 78.960 > 33 46 Se 0.75000000000000 0.25000000000000 0.75000000000000 78.960 > 33 47 Se 0.25000000000000 0.75000000000000 0.75000000000000 78.960 > 33 48 Se 0.75000000000000 0.75000000000000 0.75000000000000 78.960 > 33 49 Se 0.00000000000000 0.00000000000000 0.25000000000000 78.960 > 33 50 Se 0.50000000000000 0.00000000000000 0.25000000000000 78.960 > 33 51 Se 0.00000000000000 0.50000000000000 0.25000000000000 78.960 > 33 52 Se 0.50000000000000 0.50000000000000 0.25000000000000 78.960 > 33 53 Se 0.00000000000000 0.00000000000000 0.75000000000000 78.960 > 33 54 Se 0.50000000000000 0.00000000000000 0.75000000000000 78.960 > 33 55 Se 0.00000000000000 0.50000000000000 0.75000000000000 78.960 > 33 56 Se 0.50000000000000 0.50000000000000 0.75000000000000 78.960 > 33 57 Se 0.00000000000000 0.25000000000000 0.00000000000000 78.960 > 33 58 Se 0.50000000000000 0.25000000000000 0.00000000000000 78.960 > 33 59 Se 0.00000000000000 0.75000000000000 0.00000000000000 78.960 > 33 60 Se 0.50000000000000 0.75000000000000 0.00000000000000 78.960 > 33 61 Se 0.00000000000000 0.25000000000000 0.50000000000000 78.960 > 33 62 Se 0.50000000000000 0.25000000000000 0.50000000000000 78.960 > 33 63 Se 0.00000000000000 0.75000000000000 0.50000000000000 78.960 > 33 64 Se 0.50000000000000 0.75000000000000 0.50000000000000 78.960 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.8491803 0.0000000 0.0000000 0.0000000 5.8491803 0.0000000 0.0000000 0.0000000 5.8491803 -------------------------- Born effective charges -------------------------- 1 Ca 2.3511421 0.0000000 0.0000000 0.0000000 2.3511421 0.0000000 0.0000000 0.0000000 2.3511421 2 Se -2.3511421 0.0000000 0.0000000 0.0000000 -2.3511421 0.0000000 0.0000000 0.0000000 -2.3511421 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000007 (yyy) 0.00000007 (yyy) 0.00000007 (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: 1.12, 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: 2.98e-04 4.63e-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 5.468 ( 0.000 0.000 0.000) 0.000 5.468 ( 0.000 0.000 0.000) 0.000 5.468 ( 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: 2.98e-04 4.63e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.621 ( -18.091 18.091 18.091) 31.335 0.621 ( -18.091 18.091 18.091) 31.335 0.954 ( -27.716 27.716 27.716) 48.006 5.438 ( 1.763 -1.763 -1.763) 3.054 5.438 ( 1.763 -1.763 -1.763) 3.054 7.780 ( 1.607 -1.607 -1.607) 2.783 ======================= Grid point 2 (3/120) ======================= q-point: ( 0.13 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.229 ( -17.552 17.552 17.552) 30.401 1.229 ( -17.552 17.552 17.552) 30.401 1.877 ( -26.341 26.341 26.341) 45.625 5.355 ( 2.962 -2.962 -2.962) 5.131 5.355 ( 2.962 -2.962 -2.962) 5.131 7.708 ( 2.404 -2.404 -2.404) 4.164 ======================= Grid point 3 (4/120) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.814 ( -16.766 16.766 16.766) 29.040 1.814 ( -16.766 16.766 16.766) 29.040 2.735 ( -23.807 23.807 23.807) 41.234 5.243 ( 3.499 -3.499 -3.499) 6.061 5.243 ( 3.499 -3.499 -3.499) 6.061 7.629 ( 2.043 -2.043 -2.043) 3.539 ======================= Grid point 4 (5/120) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.368 ( -15.718 15.718 15.718) 27.224 2.368 ( -15.718 15.718 15.718) 27.224 3.484 ( -19.906 19.906 19.906) 34.479 5.119 ( 3.787 -3.787 -3.787) 6.559 5.119 ( 3.787 -3.787 -3.787) 6.559 7.579 ( 0.805 -0.805 -0.805) 1.395 ======================= Grid point 5 (6/120) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.878 ( -14.116 14.116 14.116) 24.449 2.878 ( -14.116 14.116 14.116) 24.449 4.077 ( -14.737 14.737 14.737) 25.525 4.983 ( 4.253 -4.253 -4.253) 7.366 4.983 ( 4.253 -4.253 -4.253) 7.366 7.576 ( -0.540 0.540 0.540) 0.936 ======================= Grid point 6 (7/120) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.314 ( -11.158 11.158 11.158) 19.325 3.314 ( -11.158 11.158 11.158) 19.325 4.479 ( -8.862 8.862 8.862) 15.349 4.831 ( 4.537 -4.537 -4.537) 7.859 4.831 ( 4.537 -4.537 -4.537) 7.859 7.607 ( -1.115 1.115 1.115) 1.931 ======================= Grid point 7 (8/120) ======================= q-point: ( 0.47 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.601 ( -4.863 4.863 4.863) 8.423 3.601 ( -4.863 4.863 4.863) 8.423 4.680 ( -2.924 2.924 2.924) 5.064 4.700 ( 2.521 -2.521 -2.521) 4.366 4.700 ( 2.521 -2.521 -2.521) 4.366 7.638 ( -0.553 0.553 0.553) 0.958 ======================= Grid point 16 (9/120) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.579 ( -0.000 0.000 24.846) 24.846 0.579 ( -0.000 0.000 24.846) 24.846 1.241 ( -0.000 0.000 53.474) 53.474 5.481 ( -0.000 0.000 1.044) 1.044 5.481 ( -0.000 0.000 1.044) 1.044 7.692 ( 0.000 -0.000 -10.196) 10.196 ======================= Grid point 17 (10/120) ======================= q-point: ( 0.13 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.010 ( -12.608 12.608 19.762) 26.616 1.084 ( -16.946 16.946 19.802) 31.088 1.931 ( -8.560 8.560 47.818) 49.327 5.405 ( 6.079 -6.079 0.495) 8.611 5.463 ( 2.765 -2.765 1.576) 4.216 7.601 ( -3.274 3.274 -13.513) 14.284 ======================= Grid point 18 (11/120) ======================= q-point: ( 0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.539 ( -15.940 15.940 15.296) 27.242 1.704 ( -17.765 17.765 18.596) 31.258 2.674 ( -12.687 12.687 39.326) 43.225 5.254 ( 6.052 -6.052 -2.012) 8.793 5.397 ( 4.801 -4.801 2.218) 7.143 7.526 ( -3.653 3.653 -13.255) 14.227 ======================= Grid point 19 (12/120) ======================= q-point: ( 0.27 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.070 ( -16.932 16.932 12.195) 26.872 2.300 ( -15.836 15.836 19.040) 29.395 3.374 ( -13.705 13.705 30.149) 35.841 5.095 ( 4.711 -4.711 -4.330) 7.946 5.300 ( 6.149 -6.149 2.645) 9.090 7.474 ( -4.218 4.218 -11.271) 12.752 ======================= Grid point 20 (13/120) ======================= q-point: ( 0.33 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.579 ( -16.812 16.812 9.818) 25.723 2.848 ( -13.188 13.188 19.020) 26.639 3.959 ( -12.141 12.141 20.226) 26.531 4.944 ( 3.630 -3.630 -5.500) 7.524 5.177 ( 7.232 -7.232 2.442) 10.515 7.465 ( -5.074 5.074 -8.953) 11.474 ======================= Grid point 21 (14/120) ======================= q-point: ( 0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.047 ( -15.384 15.384 7.664) 23.066 3.317 ( -9.516 9.516 17.010) 21.690 4.360 ( -8.760 8.760 7.103) 14.281 4.818 ( 2.868 -2.868 -1.962) 4.506 5.025 ( 8.215 -8.215 1.516) 11.716 7.495 ( -5.533 5.533 -7.456) 10.808 ======================= Grid point 22 (15/120) ======================= q-point: ( 0.47 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.433 ( -11.508 11.508 5.167) 17.076 3.623 ( -3.112 3.112 8.877) 9.908 4.500 ( -5.337 5.337 -6.903) 10.228 4.814 ( 1.578 -1.578 8.683) 8.965 4.845 ( 8.125 -8.125 0.323) 11.495 7.534 ( -5.065 5.065 -7.396) 10.296 ======================= Grid point 23 (16/120) ======================= q-point: (-0.47 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.612 ( 4.720 -4.720 -6.881) 9.587 3.644 ( -2.457 2.457 1.674) 3.857 4.561 ( -4.832 4.832 -3.163) 7.530 4.698 ( 3.822 -3.822 -0.188) 5.409 4.871 ( 3.025 -3.025 10.187) 11.048 7.548 ( -3.911 3.911 -8.362) 10.026 ======================= Grid point 24 (17/120) ======================= q-point: (-0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.314 ( 8.713 -8.713 -16.270) 20.410 3.553 ( 9.710 -9.710 -2.031) 13.882 4.537 ( 3.801 -3.801 -6.378) 8.341 4.696 ( -3.480 3.480 -0.247) 4.927 4.959 ( 0.731 -0.731 13.979) 14.017 7.525 ( -3.014 3.014 -9.211) 10.149 ======================= Grid point 25 (18/120) ======================= q-point: (-0.33 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.882 ( 10.781 -10.781 -19.875) 25.049 3.209 ( 16.553 -16.553 -4.079) 23.763 4.253 ( 12.499 -12.499 -9.935) 20.277 4.808 ( -6.237 6.237 -1.102) 8.890 5.119 ( 0.209 -0.209 14.687) 14.690 7.488 ( -3.172 3.172 -9.016) 10.070 ======================= Grid point 26 (19/120) ======================= q-point: (-0.27 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.387 ( 12.323 -12.323 -20.792) 27.130 2.740 ( 19.782 -19.782 -4.955) 28.411 3.762 ( 19.448 -19.448 -12.011) 30.012 4.939 ( -6.655 6.655 -1.758) 9.574 5.269 ( 1.089 -1.089 14.114) 14.197 7.476 ( -4.298 4.298 -7.677) 9.792 ======================= Grid point 27 (20/120) ======================= q-point: (-0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.857 ( 13.893 -13.893 -19.852) 27.930 2.211 ( 21.633 -21.633 -5.015) 31.002 3.114 ( 25.337 -25.337 -11.707) 37.696 5.071 ( -6.741 6.741 -1.601) 9.666 5.389 ( 1.600 -1.600 12.377) 12.582 7.512 ( -5.521 5.521 -5.639) 9.631 ======================= Grid point 28 (21/120) ======================= q-point: (-0.13 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.314 ( 15.852 -15.852 -15.619) 27.322 1.652 ( 22.940 -22.940 -3.881) 32.674 2.366 ( 30.122 -30.122 -8.187) 43.379 5.208 ( -6.468 6.468 -0.839) 9.185 5.473 ( 1.527 -1.527 8.186) 8.466 7.593 ( -5.830 5.830 -3.178) 8.836 ======================= Grid point 29 (22/120) ======================= q-point: (-0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.822 ( 17.792 -17.792 -0.000) 25.162 1.094 ( 23.827 -23.827 -0.000) 33.697 1.587 ( 33.506 -33.506 -0.000) 47.385 5.339 ( -5.263 5.263 0.000) 7.443 5.493 ( 1.070 -1.070 -0.000) 1.513 7.696 ( -4.666 4.666 0.000) 6.599 ======================= Grid point 32 (23/120) ======================= q-point: ( 0.13 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.115 ( -0.000 0.000 22.166) 22.166 1.115 ( -0.000 0.000 22.166) 22.166 2.402 ( -0.000 0.000 48.251) 48.251 5.513 ( -0.000 0.000 1.721) 1.721 5.513 ( -0.000 0.000 1.721) 1.721 7.352 ( 0.000 -0.000 -19.473) 19.473 ======================= Grid point 33 (24/120) ======================= q-point: ( 0.20 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.455 ( -8.353 8.353 18.772) 22.180 1.528 ( -13.792 13.792 18.713) 27.030 2.974 ( -4.023 4.023 42.950) 43.325 5.429 ( 7.927 -7.927 1.234) 11.279 5.505 ( 2.491 -2.491 2.006) 4.054 7.195 ( -6.526 6.526 -21.697) 23.578 ======================= Grid point 34 (25/120) ======================= q-point: ( 0.27 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.888 ( -12.468 12.468 14.875) 23.069 2.098 ( -18.099 18.099 16.141) 30.260 3.534 ( -5.902 5.902 34.802) 35.789 5.229 ( 9.080 -9.080 -0.859) 12.870 5.450 ( 4.438 -4.438 2.301) 6.685 7.139 ( -9.116 9.116 -19.957) 23.759 ======================= Grid point 35 (26/120) ======================= q-point: ( 0.33 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.346 ( -14.392 14.392 11.777) 23.515 2.688 ( -17.733 17.733 15.265) 29.359 4.006 ( -5.842 5.842 23.272) 24.695 5.025 ( 7.003 -7.003 -1.680) 10.045 5.357 ( 6.041 -6.041 2.259) 8.837 7.147 ( -9.773 9.773 -16.728) 21.700 ======================= Grid point 36 (27/120) ======================= q-point: ( 0.40 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.800 ( -14.787 14.787 9.317) 22.893 3.231 ( -14.518 14.518 14.786) 25.302 4.281 ( -3.466 3.466 4.406) 6.591 4.911 ( 3.646 -3.646 5.053) 7.220 5.225 ( 7.597 -7.597 1.660) 10.871 7.195 ( -9.706 9.706 -14.254) 19.789 ======================= Grid point 37 (28/120) ======================= q-point: ( 0.47 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.216 ( -13.369 13.369 7.006) 20.164 3.635 ( -6.353 6.353 10.313) 13.678 4.296 ( -3.886 3.886 -9.567) 11.033 4.969 ( 1.628 -1.628 12.354) 12.567 5.049 ( 8.934 -8.934 0.662) 12.652 7.252 ( -8.945 8.945 -13.548) 18.536 ======================= Grid point 38 (29/120) ======================= q-point: ( 0.53 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.542 ( -8.933 8.933 4.337) 13.356 3.651 ( 5.511 -5.511 -7.162) 10.585 4.385 ( -8.541 8.541 -1.422) 12.162 4.846 ( 8.658 -8.658 -0.188) 12.246 5.065 ( 2.642 -2.642 12.809) 13.343 7.283 ( -7.635 7.635 -14.292) 17.912 ======================= Grid point 39 (30/120) ======================= q-point: (-0.40 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.339 ( 9.154 -9.154 -15.300) 20.042 3.675 ( 0.980 -0.980 1.055) 1.741 4.511 ( -1.949 1.949 -1.923) 3.360 4.692 ( 3.630 -3.630 -0.253) 5.140 5.162 ( 2.167 -2.167 15.274) 15.578 7.274 ( -6.441 6.441 -15.166) 17.691 ======================= Grid point 40 (31/120) ======================= q-point: (-0.33 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.924 ( 11.079 -11.079 -16.615) 22.837 3.512 ( 12.252 -12.252 -1.502) 17.392 4.399 ( 7.731 -7.731 -5.511) 12.243 4.690 ( -3.009 3.009 -0.289) 4.265 5.314 ( 1.033 -1.033 16.692) 16.756 7.244 ( -6.102 6.102 -14.641) 16.995 ======================= Grid point 41 (32/120) ======================= q-point: (-0.27 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.472 ( 12.878 -12.878 -14.614) 23.350 3.135 ( 18.185 -18.185 -2.273) 25.818 4.061 ( 15.573 -15.573 -6.403) 22.936 4.785 ( -5.418 5.418 -0.757) 7.699 5.466 ( 1.588 -1.588 14.394) 14.568 7.235 ( -6.652 6.652 -11.660) 14.982 ======================= Grid point 42 (33/120) ======================= q-point: (-0.20 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.017 ( 14.783 -14.783 -9.610) 23.009 2.662 ( 21.080 -21.080 -1.798) 29.865 3.567 ( 21.987 -21.987 -4.612) 31.435 4.909 ( -6.214 6.214 -0.697) 8.816 5.557 ( 2.070 -2.070 8.653) 9.134 7.291 ( -7.257 7.257 -6.211) 11.996 ======================= Grid point 43 (34/120) ======================= q-point: (-0.13 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.601 ( 16.372 -16.372 -0.000) 23.154 2.152 ( 22.591 -22.591 -0.000) 31.949 2.978 ( 27.041 -27.041 -0.000) 38.241 5.052 ( -6.674 6.674 0.000) 9.439 5.562 ( 1.905 -1.905 -0.000) 2.694 7.421 ( -7.067 7.067 0.000) 9.994 ======================= Grid point 48 (35/120) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.576 ( -0.000 0.000 18.244) 18.244 1.576 ( -0.000 0.000 18.244) 18.244 3.407 ( -0.000 0.000 39.558) 39.558 5.555 ( -0.000 0.000 1.856) 1.856 5.555 ( -0.000 0.000 1.856) 1.856 6.825 ( 0.000 -0.000 -26.298) 26.298 ======================= Grid point 49 (36/120) ======================= q-point: ( 0.27 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.845 ( -6.417 6.417 15.353) 17.834 1.917 ( -12.182 12.182 15.376) 23.091 3.841 ( -1.653 1.653 32.435) 32.519 5.447 ( 9.489 -9.489 0.121) 13.420 5.550 ( 2.241 -2.241 1.846) 3.668 6.651 ( -10.069 10.069 -25.024) 28.792 ======================= Grid point 50 (37/120) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.198 ( -10.577 10.577 12.253) 19.336 2.430 ( -17.955 17.955 12.986) 28.521 4.184 ( -1.171 1.171 20.185) 20.253 5.209 ( 9.592 -9.592 -0.013) 13.565 5.497 ( 4.192 -4.192 1.775) 6.189 6.669 ( -13.077 13.077 -20.165) 27.362 ======================= Grid point 51 (38/120) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.592 ( -12.911 12.911 9.681) 20.667 2.996 ( -18.847 18.847 11.805) 29.152 4.295 ( 1.974 -1.974 -0.413) 2.822 5.090 ( 4.667 -4.667 9.307) 11.410 5.399 ( 6.070 -6.070 1.402) 8.698 6.756 ( -12.663 12.663 -16.843) 24.584 ======================= Grid point 52 (39/120) ======================= q-point: ( 0.47 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.992 ( -13.474 13.474 7.480) 20.470 3.521 ( -14.824 14.824 10.691) 23.532 4.139 ( 2.129 -2.129 -13.729) 14.056 5.166 ( 2.172 -2.172 14.421) 14.745 5.252 ( 7.968 -7.968 0.717) 11.291 6.846 ( -11.379 11.379 -15.961) 22.665 ======================= Grid point 53 (40/120) ======================= q-point: ( 0.53 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.357 ( -11.855 11.855 5.270) 17.574 3.687 ( 5.011 -5.011 -8.194) 10.833 4.135 ( -12.446 12.446 -0.745) 17.617 5.056 ( 9.438 -9.438 -0.003) 13.347 5.279 ( 2.444 -2.444 14.434) 14.842 6.901 ( -9.815 9.815 -16.872) 21.848 ======================= Grid point 54 (41/120) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.375 ( 8.659 -8.659 -14.355) 18.869 3.625 ( -6.872 6.872 2.829) 10.122 4.402 ( -7.598 7.598 1.470) 10.846 4.839 ( 8.842 -8.842 -0.349) 12.509 5.392 ( 2.342 -2.342 15.773) 16.118 6.910 ( -8.545 8.545 -17.906) 21.602 ======================= Grid point 55 (42/120) ======================= q-point: (-0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.003 ( 10.354 -10.354 -12.384) 19.177 3.692 ( 3.348 -3.348 0.462) 4.757 4.468 ( 1.700 -1.700 -1.673) 2.929 4.687 ( 3.414 -3.414 -0.159) 4.831 5.534 ( 1.598 -1.598 16.201) 16.357 6.899 ( -8.191 8.191 -16.452) 20.121 ======================= Grid point 56 (43/120) ======================= q-point: (-0.27 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.633 ( 12.170 -12.170 -7.359) 18.718 3.488 ( 13.580 -13.580 -0.556) 19.213 4.306 ( 10.012 -10.012 -2.259) 14.339 4.685 ( -2.662 2.662 -0.125) 3.767 5.652 ( 2.037 -2.037 10.343) 10.737 6.934 ( -8.532 8.532 -9.780) 15.532 ======================= Grid point 57 (44/120) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.293 ( 13.901 -13.901 -0.000) 19.660 3.109 ( 18.769 -18.769 -0.000) 26.544 3.985 ( 16.708 -16.708 -0.000) 23.628 4.776 ( -5.102 5.102 0.000) 7.215 5.660 ( 2.346 -2.346 -0.000) 3.317 7.072 ( -8.305 8.305 0.000) 11.745 ======================= Grid point 64 (45/120) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.939 ( -0.000 0.000 13.733) 13.733 1.939 ( -0.000 0.000 13.733) 13.733 4.158 ( -0.000 0.000 25.152) 25.152 5.594 ( -0.000 0.000 1.528) 1.528 5.594 ( -0.000 0.000 1.528) 1.528 6.207 ( 0.000 -0.000 -26.302) 26.302 ======================= Grid point 65 (46/120) ======================= q-point: ( 0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.147 ( -5.596 5.596 11.215) 13.727 2.220 ( -11.579 11.579 11.268) 19.877 4.368 ( 0.868 -0.868 10.966) 11.035 5.440 ( 10.110 -10.110 0.462) 14.306 5.586 ( 2.095 -2.095 1.315) 3.241 6.143 ( -13.144 13.144 -17.302) 25.394 ======================= Grid point 66 (47/120) ======================= q-point: ( 0.40 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.438 ( -9.774 9.774 8.803) 16.388 2.684 ( -18.162 18.162 9.313) 27.321 4.323 ( 4.075 -4.075 -8.354) 10.149 5.318 ( 5.267 -5.267 10.199) 12.629 5.529 ( 4.121 -4.121 1.029) 5.918 6.280 ( -13.049 13.049 -13.266) 22.728 ======================= Grid point 67 (48/120) ======================= q-point: ( 0.47 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.779 ( -12.255 12.255 6.733) 18.593 3.223 ( -19.837 19.837 8.135) 29.210 4.060 ( 5.148 -5.148 -16.648) 18.170 5.383 ( 2.430 -2.430 13.947) 14.364 5.421 ( 6.209 -6.209 0.587) 8.801 6.410 ( -11.419 11.419 -13.379) 20.971 ======================= Grid point 68 (49/120) ======================= q-point: ( 0.53 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.133 ( -12.767 12.767 4.791) 18.680 3.671 ( -2.166 2.166 -3.649) 4.764 3.817 ( -10.272 10.272 -6.522) 15.924 5.260 ( 8.269 -8.269 0.107) 11.695 5.494 ( 1.965 -1.965 14.136) 14.407 6.488 ( -9.734 9.734 -15.334) 20.607 ======================= Grid point 69 (50/120) ======================= q-point: (-0.40 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.404 ( 7.292 -7.292 -12.243) 16.008 3.450 ( -10.919 10.919 2.808) 15.695 4.190 ( -13.428 13.428 2.936) 19.215 5.053 ( 9.707 -9.707 -0.189) 13.729 5.616 ( 1.798 -1.798 14.937) 15.151 6.509 ( -8.648 8.648 -16.947) 20.899 ======================= Grid point 70 (51/120) ======================= q-point: (-0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.111 ( 8.806 -8.806 -6.913) 14.243 3.668 ( -5.711 5.711 0.972) 8.135 4.425 ( -5.242 5.242 0.466) 7.428 4.833 ( 8.844 -8.844 -0.161) 12.508 5.740 ( 1.798 -1.798 12.349) 12.608 6.527 ( -9.009 9.009 -13.202) 18.347 ======================= Grid point 71 (52/120) ======================= q-point: (-0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.851 ( 10.579 -10.579 -0.000) 14.962 3.697 ( 4.186 -4.186 -0.000) 5.921 4.447 ( 3.081 -3.081 -0.000) 4.357 4.686 ( 3.327 -3.327 -0.000) 4.705 5.768 ( 2.320 -2.320 -0.000) 3.280 6.661 ( -9.652 9.652 0.000) 13.650 ======================= Grid point 80 (53/120) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.200 ( -0.000 0.000 9.259) 9.259 2.200 ( -0.000 0.000 9.259) 9.259 4.426 ( 0.000 -0.000 -4.441) 4.441 5.623 ( -0.000 0.000 0.990) 0.990 5.623 ( -0.000 0.000 0.990) 0.990 5.784 ( 0.000 -0.000 -7.148) 7.148 ======================= Grid point 81 (54/120) ======================= q-point: ( 0.40 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.355 ( -5.347 5.347 7.132) 10.394 2.429 ( -11.506 11.506 7.192) 17.790 4.260 ( 2.802 -2.802 -17.317) 17.765 5.539 ( 4.818 -4.818 7.139) 9.869 5.609 ( 2.062 -2.062 0.723) 3.004 5.916 ( -9.445 9.445 -3.508) 13.811 ======================= Grid point 82 (55/120) ======================= q-point: ( 0.47 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.597 ( -9.572 9.572 5.207) 14.503 2.853 ( -18.594 18.594 5.561) 26.877 3.965 ( 4.015 -4.015 -18.881) 19.716 5.545 ( 4.174 -4.174 0.426) 5.919 5.574 ( 1.683 -1.683 10.263) 10.536 6.064 ( -8.278 8.278 -6.307) 13.297 ======================= Grid point 83 (56/120) ======================= q-point: ( 0.53 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.895 ( -12.058 12.058 3.424) 17.393 3.363 ( -20.644 20.644 4.171) 29.491 3.676 ( 4.419 -4.419 -14.575) 15.858 5.428 ( 6.363 -6.363 0.134) 9.000 5.674 ( 0.555 -0.555 11.533) 11.559 6.143 ( -7.036 7.036 -10.450) 14.430 ======================= Grid point 84 (57/120) ======================= q-point: ( 0.60 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.207 ( -12.476 12.476 1.644) 17.720 3.435 ( 5.512 -5.512 -7.539) 10.844 3.854 ( -18.557 18.557 2.057) 26.324 5.260 ( 8.438 -8.438 -0.035) 11.933 5.803 ( 0.657 -0.657 12.625) 12.659 6.158 ( -6.834 6.834 -13.169) 16.335 ======================= Grid point 85 (58/120) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.250 ( 7.023 -7.023 -0.000) 9.932 3.482 ( -10.602 10.602 0.000) 14.993 4.226 ( -12.674 12.674 0.000) 17.924 5.050 ( 9.786 -9.786 -0.000) 13.840 5.865 ( 1.874 -1.874 -0.000) 2.650 6.236 ( -8.575 8.575 0.000) 12.126 ======================= Grid point 96 (59/120) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.363 ( -0.000 0.000 5.223) 5.223 2.363 ( -0.000 0.000 5.223) 5.223 4.065 ( 0.000 -0.000 -21.063) 21.063 5.639 ( -0.000 0.000 0.492) 0.492 5.639 ( -0.000 0.000 0.492) 0.492 5.831 ( -0.000 0.000 6.681) 6.681 ======================= Grid point 97 (60/120) ======================= q-point: ( 0.47 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.474 ( -5.337 5.337 3.415) 8.284 2.550 ( -11.638 11.638 3.467) 16.819 3.820 ( 1.733 -1.733 -17.113) 17.287 5.620 ( 2.088 -2.088 0.283) 2.966 5.657 ( -0.960 0.960 2.458) 2.809 5.927 ( -2.113 2.113 2.890) 4.157 ======================= Grid point 98 (61/120) ======================= q-point: ( 0.53 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.675 ( -9.581 9.581 1.713) 13.657 2.937 ( -18.929 18.929 1.867) 26.835 3.620 ( 2.688 -2.688 -9.009) 9.778 5.550 ( 4.243 -4.243 0.098) 6.001 5.742 ( -3.249 3.249 4.146) 6.189 5.970 ( -1.185 1.185 -2.231) 2.790 ======================= Grid point 99 (62/120) ======================= q-point: (-0.40 -0.60 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.934 ( -12.029 12.029 0.000) 17.012 3.411 ( -20.961 20.961 0.000) 29.643 3.495 ( 3.867 -3.867 -0.000) 5.469 5.430 ( 6.429 -6.429 -0.000) 9.091 5.896 ( -6.402 6.402 0.000) 9.054 5.934 ( 1.179 -1.179 -0.000) 1.667 ======================= Grid point 113 (63/120) ======================= q-point: ( 0.47 0.47 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.441 ( -0.000 0.000 1.672) 1.672 2.441 ( -0.000 0.000 1.672) 1.672 3.681 ( 0.000 -0.000 -9.937) 9.937 5.646 ( -0.000 0.000 0.139) 0.139 5.646 ( -0.000 0.000 0.139) 0.139 5.957 ( -0.000 0.000 3.197) 3.197 ======================= Grid point 114 (64/120) ======================= q-point: (-0.47 -0.53 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.512 ( -5.358 5.358 0.000) 7.578 2.589 ( -11.726 11.726 0.000) 16.583 3.609 ( 1.224 -1.224 -0.000) 1.731 5.623 ( 2.106 -2.106 -0.000) 2.979 5.678 ( -2.725 2.725 0.000) 3.854 5.970 ( 0.398 -0.398 -0.000) 0.563 ======================= Grid point 262 (65/120) ======================= q-point: ( 0.20 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.265 ( -0.000 12.076 19.872) 23.254 1.530 ( -0.000 29.125 17.492) 33.974 2.533 ( -0.000 11.965 43.833) 45.437 5.292 ( 0.000 -13.817 0.060) 13.817 5.526 ( -0.000 1.144 1.769) 2.107 7.449 ( 0.000 4.179 -16.195) 16.726 ======================= Grid point 263 (66/120) ======================= q-point: ( 0.27 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.692 ( -11.495 13.068 16.679) 24.106 2.081 ( -4.471 28.566 16.347) 33.215 3.163 ( -4.710 12.905 36.423) 38.928 5.128 ( -0.004 -13.155 -1.488) 13.239 5.514 ( 8.127 1.543 2.014) 8.514 7.338 ( -5.319 3.191 -15.840) 17.012 ======================= Grid point 264 (67/120) ======================= q-point: ( 0.33 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.173 ( -16.113 13.060 13.554) 24.777 2.634 ( -6.156 25.122 16.126) 30.481 3.736 ( -6.989 11.901 27.008) 30.330 4.968 ( -0.203 -10.690 -2.811) 11.055 5.432 ( 12.617 1.094 1.962) 12.815 7.285 ( -9.340 2.474 -13.789) 16.837 ======================= Grid point 265 (68/120) ======================= q-point: ( 0.40 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.652 ( -17.616 12.704 11.002) 24.347 3.142 ( -5.974 19.731 15.554) 25.825 4.178 ( -6.798 9.281 14.395) 18.427 4.834 ( -0.289 -8.191 -1.511) 8.334 5.302 ( 14.579 -0.179 1.535) 14.660 7.290 ( -11.751 2.237 -11.571) 16.642 ======================= Grid point 266 (69/120) ======================= q-point: ( 0.47 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.101 ( -16.684 11.807 8.678) 22.205 3.540 ( -3.770 10.806 12.041) 16.612 4.391 ( -4.247 6.517 -3.644) 8.590 4.788 ( -1.158 -6.544 7.088) 9.716 5.141 ( 15.100 -0.661 1.589) 15.198 7.329 ( -12.531 1.797 -10.473) 16.430 ======================= Grid point 267 (70/120) ======================= q-point: ( 0.53 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.476 ( -12.029 9.567 5.862) 16.449 3.678 ( 1.459 -2.563 -0.228) 2.958 4.435 ( -4.424 5.879 -6.523) 9.833 4.798 ( 2.231 -6.580 6.426) 9.463 5.025 ( 11.441 1.332 5.702) 12.853 7.364 ( -11.944 0.713 -10.851) 16.153 ======================= Grid point 278 (71/120) ======================= q-point: ( 0.27 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.691 ( -0.000 9.545 17.278) 19.739 1.911 ( -0.000 25.792 15.803) 30.248 3.467 ( -0.000 5.369 37.278) 37.663 5.305 ( 0.000 -16.822 0.499) 16.830 5.569 ( -0.000 1.255 1.919) 2.293 6.997 ( 0.000 10.426 -22.770) 25.044 ======================= Grid point 279 (72/120) ======================= q-point: ( 0.33 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.047 ( -8.936 11.467 14.250) 20.357 2.422 ( -5.584 27.947 13.736) 31.637 3.916 ( -2.021 4.898 28.105) 28.600 5.107 ( 1.084 -15.452 -0.554) 15.500 5.559 ( 8.052 1.573 1.819) 8.403 6.915 ( -7.913 9.858 -20.423) 24.019 ======================= Grid point 280 (73/120) ======================= q-point: ( 0.40 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.458 ( -13.509 12.318 11.379) 21.534 2.960 ( -8.394 25.395 12.752) 29.631 4.221 ( -1.831 2.275 12.309) 12.651 4.954 ( 0.688 -10.376 3.342) 10.922 5.473 ( 12.436 0.704 1.524) 12.548 6.923 ( -12.697 7.995 -17.159) 22.793 ======================= Grid point 281 (74/120) ======================= q-point: ( 0.47 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.880 ( -15.248 12.406 8.978) 21.611 3.451 ( -8.112 18.083 11.643) 22.986 4.260 ( -0.201 0.146 -7.421) 7.425 4.957 ( -0.785 -6.248 11.663) 13.254 5.336 ( 14.338 -0.429 1.660) 14.441 6.978 ( -14.341 6.311 -15.206) 21.833 ======================= Grid point 282 (75/120) ======================= q-point: ( 0.53 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.276 ( -14.088 11.486 6.660) 19.359 3.713 ( -0.292 -0.414 1.128) 1.236 4.210 ( -5.226 9.004 -7.837) 13.031 4.997 ( 2.847 -8.443 7.496) 11.644 5.217 ( 11.826 0.838 6.654) 13.596 7.032 ( -13.989 4.680 -15.178) 21.166 ======================= Grid point 283 (76/120) ======================= q-point: (-0.40 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.511 ( 5.241 -8.623 -11.761) 15.497 3.593 ( -7.508 7.746 2.987) 11.193 4.345 ( -8.345 2.019 -1.597) 8.733 4.893 ( 9.681 -1.978 2.261) 10.136 5.242 ( 5.374 -1.257 12.925) 14.054 7.051 ( -12.845 3.053 -16.215) 20.911 ======================= Grid point 284 (77/120) ======================= q-point: (-0.33 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.149 ( 8.667 -11.057 -15.033) 20.576 3.692 ( 3.256 -2.361 -0.029) 4.022 4.362 ( -8.094 -8.029 -2.218) 11.615 4.819 ( 11.099 5.417 0.169) 12.351 5.350 ( 2.295 -1.344 16.145) 16.362 7.030 ( -12.178 1.720 -16.608) 20.666 ======================= Grid point 285 (78/120) ======================= q-point: (-0.27 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.743 ( 10.789 -12.339 -13.070) 20.964 3.466 ( 11.459 -17.088 -2.522) 20.729 4.310 ( 1.874 -6.360 -2.653) 7.142 4.768 ( 6.537 6.351 -0.566) 9.132 5.500 ( 1.390 -1.442 15.168) 15.300 7.006 ( -12.884 0.779 -14.361) 19.309 ======================= Grid point 286 (79/120) ======================= q-point: (-0.20 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.338 ( 13.097 -13.461 -8.122) 20.462 3.047 ( 13.800 -24.910 -2.212) 28.563 4.069 ( 19.105 -8.837 -2.558) 21.204 4.826 ( -0.876 9.119 -0.236) 9.164 5.603 ( 1.895 -2.164 9.213) 9.651 7.034 ( -14.623 -0.283 -8.182) 16.758 ======================= Grid point 287 (80/120) ======================= q-point: (-0.13 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.969 ( 15.446 -14.023 -0.000) 20.862 2.563 ( 14.953 -28.487 -0.000) 32.174 3.655 ( 29.607 -11.404 -0.000) 31.727 4.963 ( -1.964 11.765 0.000) 11.928 5.609 ( 2.095 -2.104 -0.000) 2.969 7.150 ( -15.948 -1.831 0.000) 16.053 ======================= Grid point 294 (81/120) ======================= q-point: ( 0.33 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.039 ( -0.000 8.339 13.268) 15.671 2.237 ( -0.000 23.593 12.775) 26.829 4.170 ( -0.000 0.958 22.744) 22.764 5.304 ( 0.000 -17.521 -0.164) 17.522 5.610 ( -0.000 1.385 1.597) 2.114 6.469 ( 0.000 15.243 -22.136) 26.877 ======================= Grid point 295 (82/120) ======================= q-point: ( 0.40 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.331 ( -7.800 10.558 10.649) 16.903 2.702 ( -6.330 27.106 10.804) 29.859 4.326 ( 0.669 -2.829 4.827) 5.634 5.149 ( 0.899 -11.807 6.404) 13.462 5.594 ( 8.183 1.607 1.300) 8.440 6.468 ( -9.910 12.703 -17.624) 23.878 ======================= Grid point 296 (83/120) ======================= q-point: ( 0.47 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.683 ( -12.418 11.728 8.333) 19.005 3.214 ( -10.027 25.164 9.584) 28.734 4.205 ( 2.535 -5.528 -11.528) 13.034 5.168 ( -0.317 -6.673 13.023) 14.636 5.504 ( 12.072 0.747 1.537) 12.193 6.547 ( -13.685 9.403 -15.285) 22.568 ======================= Grid point 297 (84/120) ======================= q-point: ( 0.53 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.055 ( -14.134 11.918 6.299) 19.531 3.661 ( -7.361 12.039 5.771) 15.246 3.972 ( -0.289 1.879 -14.580) 14.704 5.211 ( 3.013 -8.015 7.406) 11.321 5.415 ( 10.357 0.872 7.150) 12.615 6.625 ( -13.851 7.000 -15.496) 21.931 ======================= Grid point 298 (85/120) ======================= q-point: ( 0.60 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.399 ( -12.431 10.494 4.057) 16.767 3.539 ( 5.471 -8.249 -13.218) 16.514 4.156 ( -11.241 11.631 1.586) 16.253 5.082 ( 10.463 -6.157 1.397) 12.220 5.462 ( 4.213 -1.170 13.409) 14.104 6.662 ( -12.819 5.251 -16.946) 21.888 ======================= Grid point 299 (86/120) ======================= q-point: (-0.33 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.206 ( 7.446 -10.026 -12.043) 17.349 3.654 ( -6.411 6.685 1.839) 9.443 4.329 ( -9.240 -3.893 -0.343) 10.033 4.924 ( 12.614 0.551 0.725) 12.646 5.575 ( 2.073 -1.831 15.315) 15.562 6.660 ( -12.282 4.199 -17.116) 21.481 ======================= Grid point 300 (87/120) ======================= q-point: (-0.27 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.879 ( 9.308 -11.488 -6.998) 16.358 3.687 ( 4.365 -6.287 -0.223) 7.657 4.329 ( -7.438 -8.255 -0.748) 11.137 4.819 ( 12.614 4.711 -0.055) 13.465 5.693 ( 1.597 -2.242 11.346) 11.675 6.677 ( -13.291 3.638 -11.623) 18.027 ======================= Grid point 301 (88/120) ======================= q-point: (-0.20 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.582 ( 11.339 -12.834 -0.000) 17.126 3.436 ( 10.938 -19.466 -0.000) 22.329 4.279 ( 4.313 -6.096 -0.000) 7.467 4.762 ( 6.331 6.277 0.000) 8.915 5.711 ( 2.043 -2.624 -0.000) 3.326 6.803 ( -14.548 2.165 0.000) 14.708 ======================= Grid point 310 (89/120) ======================= q-point: ( 0.40 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.292 ( -0.000 7.729 9.026) 11.883 2.486 ( -0.000 22.874 9.126) 24.627 4.371 ( 0.000 -4.683 -6.666) 8.147 5.369 ( 0.000 -11.532 7.256) 13.625 5.640 ( -0.000 1.515 1.052) 1.844 6.073 ( -0.000 14.427 -11.544) 18.477 ======================= Grid point 311 (90/120) ======================= q-point: ( 0.47 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.529 ( -7.600 10.045 6.868) 14.346 2.909 ( -6.772 27.043 7.409) 28.846 4.146 ( 2.085 -6.590 -16.639) 18.017 5.383 ( -0.196 -6.760 11.233) 13.112 5.622 ( 7.777 1.745 1.343) 8.082 6.153 ( -9.147 9.765 -9.972) 16.687 ======================= Grid point 312 (91/120) ======================= q-point: ( 0.53 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.835 ( -12.275 11.338 5.010) 17.445 3.392 ( -11.093 25.198 6.017) 28.181 3.845 ( 3.089 -5.908 -17.407) 18.640 5.405 ( 3.473 -6.444 5.444) 9.123 5.585 ( 6.666 1.037 7.206) 9.871 6.243 ( -10.977 6.763 -11.543) 17.306 ======================= Grid point 313 (92/120) ======================= q-point: ( 0.60 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.164 ( -13.771 11.544 3.243) 18.260 3.535 ( 4.186 -7.117 -12.344) 14.851 3.864 ( -12.854 19.755 2.662) 23.719 5.282 ( 9.614 -6.184 0.850) 11.463 5.658 ( 2.110 -0.818 12.374) 12.579 6.286 ( -10.545 5.150 -14.218) 18.436 ======================= Grid point 314 (93/120) ======================= q-point: (-0.33 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.276 ( 5.688 -8.447 -7.063) 12.393 3.466 ( -11.842 10.349 1.395) 15.789 4.194 ( -11.748 8.069 1.033) 14.290 5.098 ( 12.231 -4.435 0.267) 13.013 5.774 ( 1.180 -1.771 12.324) 12.507 6.296 ( -10.790 4.931 -13.558) 18.016 ======================= Grid point 315 (94/120) ======================= q-point: (-0.27 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.056 ( 7.426 -10.021 -0.000) 12.473 3.675 ( -5.741 5.821 0.000) 8.176 4.324 ( -9.182 -5.961 -0.000) 10.947 4.932 ( 13.396 1.133 -0.000) 13.444 5.814 ( 1.675 -2.566 -0.000) 3.065 6.400 ( -12.625 5.329 0.000) 13.704 ======================= Grid point 326 (95/120) ======================= q-point: ( 0.47 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.452 ( -0.000 7.422 5.114) 9.013 2.651 ( -0.000 23.001 5.410) 23.628 4.012 ( 0.000 -4.433 -19.783) 20.274 5.555 ( -0.000 -5.147 6.586) 8.358 5.658 ( -0.000 1.619 0.535) 1.705 5.938 ( -0.000 6.729 -1.260) 6.846 ======================= Grid point 327 (96/120) ======================= q-point: ( 0.53 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.644 ( -7.781 9.785 3.317) 12.934 3.036 ( -7.005 27.350 3.774) 28.484 3.745 ( 1.579 -4.760 -15.513) 16.304 5.553 ( 3.781 -3.723 2.975) 6.083 5.684 ( 0.288 1.497 4.268) 4.533 5.998 ( -4.512 3.484 -4.127) 7.038 ======================= Grid point 328 (97/120) ======================= q-point: ( 0.60 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.910 ( -12.415 11.157 1.667) 16.775 3.484 ( -11.351 24.673 2.002) 27.233 3.529 ( 2.263 -4.320 -8.177) 9.521 5.452 ( 8.200 -4.471 0.461) 9.351 5.790 ( -2.299 0.940 9.199) 9.529 6.011 ( -5.236 2.220 -9.179) 10.798 ======================= Grid point 329 (98/120) ======================= q-point: (-0.33 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.201 ( -13.711 11.444 0.000) 17.860 3.375 ( 4.026 -6.751 -0.000) 7.860 3.901 ( -13.279 18.973 0.000) 23.158 5.289 ( 10.528 -5.561 -0.000) 11.907 5.898 ( 1.087 -2.018 -0.000) 2.292 6.027 ( -9.643 4.963 0.000) 10.846 ======================= Grid point 342 (99/120) ======================= q-point: ( 0.53 0.47 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.528 ( 0.000 7.294 1.640) 7.476 2.733 ( -0.000 23.296 1.797) 23.365 3.650 ( -0.000 -2.703 -9.427) 9.807 5.635 ( 0.000 -1.098 1.173) 1.607 5.666 ( -0.000 1.677 0.155) 1.685 5.957 ( -0.000 0.018 1.370) 1.370 ======================= Grid point 343 (100/120) ======================= q-point: (-0.40 -0.53 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.682 ( -7.900 9.708 0.000) 12.516 3.080 ( -7.081 27.503 0.000) 28.400 3.553 ( 1.247 -3.793 -0.000) 3.993 5.576 ( 6.336 -2.233 -0.000) 6.718 5.745 ( -6.574 3.026 0.000) 7.237 5.952 ( 0.381 -1.228 -0.000) 1.285 ======================= Grid point 523 (101/120) ======================= q-point: ( 0.40 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.286 ( -0.000 12.658 12.291) 17.643 2.864 ( -0.000 28.771 11.771) 31.086 4.200 ( -0.000 1.833 15.142) 15.252 4.960 ( 0.000 -11.853 3.085) 12.248 5.653 ( -0.000 2.334 1.784) 2.938 6.741 ( 0.000 7.706 -18.923) 20.432 ======================= Grid point 524 (102/120) ======================= q-point: ( 0.47 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.601 ( -7.398 12.598 9.946) 17.674 3.317 ( -3.169 24.452 10.184) 26.677 4.261 ( 0.079 -1.695 -3.880) 4.235 4.945 ( -0.285 -6.583 11.779) 13.497 5.641 ( 9.907 2.296 1.408) 10.267 6.669 ( -10.121 4.639 -16.481) 19.889 ======================= Grid point 525 (103/120) ======================= q-point: ( 0.53 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.955 ( -12.298 11.850 7.844) 18.793 3.665 ( -2.706 9.980 5.668) 11.792 4.154 ( -0.585 4.265 -11.996) 12.745 5.025 ( 0.436 -6.060 12.576) 13.967 5.534 ( 14.478 1.658 1.945) 14.701 6.683 ( -15.496 2.406 -14.875) 21.614 ======================= Grid point 526 (104/120) ======================= q-point: ( 0.60 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.314 ( -13.800 10.686 5.788) 18.389 3.624 ( 3.077 -8.170 -9.517) 12.915 4.197 ( -4.527 8.488 -4.635) 10.678 5.056 ( 4.353 -4.322 8.660) 10.613 5.437 ( 11.830 1.054 5.996) 13.305 6.715 ( -16.121 0.769 -15.137) 22.127 ======================= Grid point 539 (105/120) ======================= q-point: ( 0.47 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.523 ( -0.000 11.879 8.502) 14.608 3.100 ( -0.000 28.235 8.923) 29.612 4.235 ( 0.000 -6.446 -10.390) 12.227 5.164 ( -0.000 -6.880 12.979) 14.690 5.688 ( -0.000 2.556 1.219) 2.832 6.344 ( 0.000 8.720 -15.137) 17.469 ======================= Grid point 540 (106/120) ======================= q-point: ( 0.53 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.787 ( -7.306 12.046 6.461) 15.499 3.512 ( -3.793 22.437 6.966) 23.798 4.000 ( 1.087 -4.424 -16.256) 16.882 5.241 ( 0.439 -5.985 12.175) 13.574 5.671 ( 9.504 2.421 1.433) 9.911 6.323 ( -10.487 4.804 -13.505) 17.760 ======================= Grid point 541 (107/120) ======================= q-point: ( 0.60 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.098 ( -12.165 11.439 4.693) 17.345 3.625 ( 2.052 -7.198 -10.886) 13.211 3.959 ( -5.548 16.471 -1.580) 17.452 5.261 ( 4.727 -5.851 7.385) 10.542 5.611 ( 9.065 1.199 5.508) 10.674 6.353 ( -13.607 2.712 -13.917) 19.651 ======================= Grid point 542 (108/120) ======================= q-point: (-0.33 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.338 ( 3.688 -8.955 -11.188) 14.798 3.419 ( -12.535 9.600 2.065) 15.924 4.146 ( -6.094 2.517 -0.818) 6.644 5.188 ( 10.051 -0.699 3.175) 10.564 5.637 ( 3.805 -1.055 11.146) 11.825 6.365 ( -13.259 1.601 -15.108) 20.164 ======================= Grid point 543 (109/120) ======================= q-point: (-0.27 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.053 ( 6.047 -11.006 -7.003) 14.379 3.666 ( -7.251 6.215 0.791) 9.582 4.133 ( -6.810 -11.605 -1.256) 13.515 5.111 ( 12.105 4.735 0.988) 13.035 5.726 ( 1.380 -2.351 11.103) 11.433 6.366 ( -13.521 0.875 -12.316) 18.310 ======================= Grid point 544 (110/120) ======================= q-point: (-0.20 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.802 ( 7.933 -12.138 -0.000) 14.500 3.630 ( 6.132 -14.193 -0.000) 15.461 4.151 ( -12.193 -2.115 0.000) 12.375 5.029 ( 13.646 5.480 -0.000) 14.706 5.751 ( 1.444 -2.884 -0.000) 3.225 6.454 ( -15.273 -0.993 0.000) 15.305 ======================= Grid point 555 (111/120) ======================= q-point: ( 0.53 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.674 ( 0.000 11.454 4.856) 12.440 3.266 ( -0.000 28.052 5.632) 28.612 3.881 ( -0.000 -6.558 -17.652) 18.831 5.437 ( 0.000 -5.349 9.824) 11.186 5.709 ( 0.000 2.732 0.651) 2.808 6.076 ( -0.000 4.796 -8.431) 9.700 ======================= Grid point 556 (112/120) ======================= q-point: ( 0.60 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.896 ( -7.499 11.737 3.133) 14.276 3.585 ( -0.036 -0.799 -7.317) 7.361 3.676 ( -3.099 18.024 -3.221) 18.570 5.452 ( 4.340 -5.020 5.905) 8.883 5.724 ( 3.439 1.910 3.717) 5.412 6.063 ( -7.635 1.915 -9.462) 12.308 ======================= Grid point 557 (113/120) ======================= q-point: ( 0.67 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.169 ( -12.276 11.216 1.584) 16.703 3.372 ( 2.732 -8.217 -7.383) 11.380 3.974 ( -6.796 14.625 0.875) 16.150 5.357 ( 10.150 -3.236 1.649) 10.781 5.791 ( 0.320 -0.661 9.706) 9.733 6.058 ( -9.530 1.708 -11.853) 15.305 ======================= Grid point 558 (114/120) ======================= q-point: (-0.27 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.188 ( 4.264 -9.656 -0.000) 10.556 3.449 ( -13.027 10.206 0.000) 16.549 4.138 ( -6.300 -0.354 0.000) 6.310 5.221 ( 11.861 0.718 -0.000) 11.882 5.844 ( 0.958 -2.750 -0.000) 2.912 6.116 ( -11.991 2.711 0.000) 12.293 ======================= Grid point 571 (115/120) ======================= q-point: ( 0.60 0.47 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.746 ( 0.000 11.266 1.563) 11.374 3.352 ( -0.000 28.127 1.933) 28.193 3.558 ( -0.000 -5.314 -8.461) 9.991 5.588 ( 0.000 -3.128 3.392) 4.614 5.718 ( -0.000 2.829 0.196) 2.836 5.953 ( -0.000 -0.574 -2.622) 2.684 ======================= Grid point 572 (116/120) ======================= q-point: (-0.33 -0.53 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.931 ( -7.623 11.641 0.000) 13.915 3.435 ( 1.297 -6.619 -0.000) 6.745 3.691 ( -4.704 23.714 0.000) 24.176 5.513 ( 8.514 -3.229 -0.000) 9.105 5.813 ( -8.350 2.939 0.000) 8.852 5.914 ( 0.349 -2.094 -0.000) 2.123 ======================= Grid point 785 (117/120) ======================= q-point: ( 0.60 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.943 ( 0.000 11.717 4.553) 12.571 3.644 ( -0.000 -4.727 -8.419) 9.655 3.901 ( -0.000 16.380 -4.340) 16.945 5.309 ( 0.000 -5.648 10.655) 12.059 5.776 ( 0.000 3.084 0.804) 3.187 6.140 ( -0.000 0.772 -11.984) 12.008 ======================= Grid point 786 (118/120) ======================= q-point: ( 0.67 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.155 ( -7.171 10.701 2.930) 13.211 3.408 ( 1.394 -9.554 -12.055) 15.445 4.056 ( -1.914 8.102 -1.167) 8.407 5.349 ( 3.626 -2.946 8.450) 9.655 5.765 ( 7.005 1.600 2.434) 7.586 6.081 ( -10.578 -0.226 -11.278) 15.464 ======================= Grid point 801 (119/120) ======================= q-point: ( 0.67 0.47 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.011 ( 0.000 11.520 1.468) 11.613 3.403 ( -0.000 -8.170 -7.452) 11.058 3.897 ( -0.000 17.285 0.763) 17.302 5.501 ( 0.000 -3.914 5.542) 6.785 5.788 ( -0.000 3.193 0.251) 3.202 5.927 ( -0.000 -1.728 -6.044) 6.286 ======================= Grid point 802 (120/120) ======================= q-point: (-0.27 0.47 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 4.63e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.188 ( -7.316 10.624 0.000) 12.899 3.252 ( 1.375 -9.478 -0.000) 9.577 4.045 ( -1.961 5.315 0.000) 5.665 5.457 ( 7.832 -0.719 -0.000) 7.865 5.858 ( 0.304 -2.849 -0.000) 2.865 5.876 ( -7.941 2.601 0.000) 8.356 =================== 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 10.0 803.756 803.756 803.756 0.000 -0.000 -0.000 3/20250 20.0 471.617 471.617 471.617 0.000 -0.000 -0.000 3/20250 30.0 245.222 245.222 245.222 0.000 -0.000 -0.000 3/20250 40.0 151.166 151.166 151.166 0.000 -0.000 -0.000 3/20250 50.0 107.305 107.305 107.305 0.000 -0.000 -0.000 3/20250 60.0 83.725 83.725 83.725 0.000 -0.000 -0.000 3/20250 70.0 69.342 69.342 69.342 0.000 -0.000 -0.000 3/20250 80.0 59.671 59.671 59.671 0.000 -0.000 -0.000 3/20250 90.0 52.684 52.684 52.684 0.000 -0.000 -0.000 3/20250 100.0 47.361 47.361 47.361 0.000 -0.000 -0.000 3/20250 110.0 43.142 43.142 43.142 0.000 -0.000 -0.000 3/20250 120.0 39.697 39.697 39.697 0.000 -0.000 -0.000 3/20250 130.0 36.818 36.818 36.818 0.000 -0.000 -0.000 3/20250 140.0 34.366 34.366 34.366 0.000 -0.000 -0.000 3/20250 150.0 32.248 32.248 32.248 0.000 -0.000 -0.000 3/20250 160.0 30.396 30.396 30.396 0.000 -0.000 -0.000 3/20250 170.0 28.759 28.759 28.759 0.000 -0.000 -0.000 3/20250 180.0 27.301 27.301 27.301 0.000 -0.000 -0.000 3/20250 190.0 25.992 25.992 25.992 0.000 -0.000 -0.000 3/20250 200.0 24.808 24.808 24.808 0.000 -0.000 -0.000 3/20250 210.0 23.733 23.733 23.733 0.000 -0.000 -0.000 3/20250 220.0 22.752 22.752 22.752 0.000 -0.000 -0.000 3/20250 230.0 21.851 21.851 21.851 0.000 -0.000 -0.000 3/20250 240.0 21.022 21.022 21.022 0.000 -0.000 -0.000 3/20250 250.0 20.255 20.255 20.255 0.000 -0.000 -0.000 3/20250 260.0 19.544 19.544 19.544 0.000 -0.000 -0.000 3/20250 270.0 18.883 18.883 18.883 0.000 -0.000 -0.000 3/20250 280.0 18.267 18.267 18.267 0.000 -0.000 -0.000 3/20250 290.0 17.690 17.690 17.690 0.000 -0.000 -0.000 3/20250 300.0 17.150 17.150 17.150 0.000 -0.000 -0.000 3/20250 310.0 16.642 16.642 16.642 0.000 -0.000 -0.000 3/20250 320.0 16.164 16.164 16.164 0.000 -0.000 -0.000 3/20250 330.0 15.714 15.714 15.714 0.000 -0.000 -0.000 3/20250 340.0 15.288 15.288 15.288 0.000 -0.000 -0.000 3/20250 350.0 14.885 14.885 14.885 0.000 -0.000 -0.000 3/20250 360.0 14.503 14.503 14.503 0.000 -0.000 -0.000 3/20250 370.0 14.141 14.141 14.141 0.000 -0.000 -0.000 3/20250 380.0 13.797 13.797 13.797 0.000 -0.000 -0.000 3/20250 390.0 13.469 13.469 13.469 0.000 -0.000 -0.000 3/20250 400.0 13.157 13.157 13.157 0.000 -0.000 -0.000 3/20250 410.0 12.859 12.859 12.859 0.000 -0.000 -0.000 3/20250 420.0 12.574 12.574 12.574 0.000 -0.000 -0.000 3/20250 430.0 12.302 12.302 12.302 0.000 -0.000 -0.000 3/20250 440.0 12.042 12.042 12.042 0.000 -0.000 -0.000 3/20250 450.0 11.792 11.792 11.792 0.000 -0.000 -0.000 3/20250 460.0 11.553 11.553 11.553 0.000 -0.000 -0.000 3/20250 470.0 11.323 11.323 11.323 0.000 -0.000 -0.000 3/20250 480.0 11.103 11.103 11.103 0.000 -0.000 -0.000 3/20250 490.0 10.891 10.891 10.891 0.000 -0.000 -0.000 3/20250 500.0 10.687 10.687 10.687 0.000 -0.000 -0.000 3/20250 510.0 10.490 10.490 10.490 0.000 -0.000 -0.000 3/20250 520.0 10.301 10.301 10.301 0.000 -0.000 -0.000 3/20250 530.0 10.118 10.118 10.118 0.000 -0.000 -0.000 3/20250 540.0 9.942 9.942 9.942 0.000 -0.000 -0.000 3/20250 550.0 9.772 9.772 9.772 0.000 -0.000 -0.000 3/20250 560.0 9.608 9.608 9.608 0.000 -0.000 -0.000 3/20250 570.0 9.449 9.449 9.449 0.000 -0.000 -0.000 3/20250 580.0 9.295 9.295 9.295 0.000 -0.000 -0.000 3/20250 590.0 9.147 9.147 9.147 0.000 -0.000 -0.000 3/20250 600.0 9.003 9.003 9.003 0.000 -0.000 -0.000 3/20250 610.0 8.863 8.863 8.863 0.000 -0.000 -0.000 3/20250 620.0 8.728 8.728 8.728 0.000 -0.000 -0.000 3/20250 630.0 8.597 8.597 8.597 0.000 -0.000 -0.000 3/20250 640.0 8.470 8.470 8.470 0.000 -0.000 -0.000 3/20250 650.0 8.346 8.346 8.346 0.000 -0.000 -0.000 3/20250 660.0 8.227 8.227 8.227 0.000 -0.000 -0.000 3/20250 670.0 8.110 8.110 8.110 0.000 -0.000 -0.000 3/20250 680.0 7.997 7.997 7.997 0.000 -0.000 -0.000 3/20250 690.0 7.887 7.887 7.887 0.000 -0.000 -0.000 3/20250 700.0 7.780 7.780 7.780 0.000 -0.000 -0.000 3/20250 710.0 7.676 7.676 7.676 0.000 -0.000 -0.000 3/20250 720.0 7.574 7.574 7.574 0.000 -0.000 -0.000 3/20250 730.0 7.475 7.475 7.475 0.000 -0.000 -0.000 3/20250 740.0 7.379 7.379 7.379 0.000 -0.000 -0.000 3/20250 750.0 7.285 7.285 7.285 0.000 -0.000 -0.000 3/20250 760.0 7.194 7.194 7.194 0.000 -0.000 -0.000 3/20250 770.0 7.105 7.105 7.105 0.000 -0.000 -0.000 3/20250 780.0 7.018 7.018 7.018 0.000 -0.000 -0.000 3/20250 790.0 6.933 6.933 6.933 0.000 -0.000 -0.000 3/20250 800.0 6.850 6.850 6.850 0.000 -0.000 -0.000 3/20250 810.0 6.770 6.770 6.770 0.000 -0.000 -0.000 3/20250 820.0 6.691 6.691 6.691 0.000 -0.000 -0.000 3/20250 830.0 6.614 6.614 6.614 0.000 -0.000 -0.000 3/20250 840.0 6.538 6.538 6.538 0.000 -0.000 -0.000 3/20250 850.0 6.465 6.465 6.465 0.000 -0.000 -0.000 3/20250 860.0 6.393 6.393 6.393 0.000 -0.000 -0.000 3/20250 870.0 6.322 6.322 6.322 0.000 -0.000 -0.000 3/20250 880.0 6.253 6.253 6.253 0.000 -0.000 -0.000 3/20250 890.0 6.186 6.186 6.186 0.000 -0.000 -0.000 3/20250 900.0 6.120 6.120 6.120 0.000 -0.000 -0.000 3/20250 910.0 6.056 6.056 6.056 0.000 -0.000 -0.000 3/20250 920.0 5.992 5.992 5.992 0.000 -0.000 -0.000 3/20250 930.0 5.931 5.931 5.931 0.000 -0.000 -0.000 3/20250 940.0 5.870 5.870 5.870 0.000 -0.000 -0.000 3/20250 950.0 5.811 5.811 5.811 0.000 -0.000 -0.000 3/20250 960.0 5.752 5.752 5.752 0.000 -0.000 -0.000 3/20250 970.0 5.695 5.695 5.695 0.000 -0.000 -0.000 3/20250 980.0 5.640 5.640 5.640 0.000 -0.000 -0.000 3/20250 990.0 5.585 5.585 5.585 0.000 -0.000 -0.000 3/20250 1000.0 5.531 5.531 5.531 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 18:49:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|