----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:11:04]------------------------- 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 2.799779640000000 2.799779640000000 b 2.799779640000000 0.000000000000000 2.799779640000000 c 2.799779640000000 2.799779640000000 0.000000000000000 Atomic positions (fractional): *1 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 *2 Cl 0.50000000000000 0.50000000000000 0.50000000000000 35.453 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.599559280000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.599559280000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.599559280000000 Atomic positions (fractional): *1 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 1 2 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 1 3 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 1 4 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 1 *5 Cl 0.50000000000000 0.00000000000000 0.00000000000000 35.453 > 2 6 Cl 0.50000000000000 0.50000000000000 0.50000000000000 35.453 > 2 7 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 > 2 8 Cl 0.00000000000000 0.50000000000000 0.00000000000000 35.453 > 2 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.199118560000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.199118560000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.199118560000000 Atomic positions (fractional): *1 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 1 2 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 1 3 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 1 4 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 1 5 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 1 6 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 1 7 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 1 8 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 1 9 Na 0.00000000000000 0.25000000000000 0.25000000000000 22.990 > 1 10 Na 0.50000000000000 0.25000000000000 0.25000000000000 22.990 > 1 11 Na 0.00000000000000 0.75000000000000 0.25000000000000 22.990 > 1 12 Na 0.50000000000000 0.75000000000000 0.25000000000000 22.990 > 1 13 Na 0.00000000000000 0.25000000000000 0.75000000000000 22.990 > 1 14 Na 0.50000000000000 0.25000000000000 0.75000000000000 22.990 > 1 15 Na 0.00000000000000 0.75000000000000 0.75000000000000 22.990 > 1 16 Na 0.50000000000000 0.75000000000000 0.75000000000000 22.990 > 1 17 Na 0.25000000000000 0.00000000000000 0.25000000000000 22.990 > 1 18 Na 0.75000000000000 0.00000000000000 0.25000000000000 22.990 > 1 19 Na 0.25000000000000 0.50000000000000 0.25000000000000 22.990 > 1 20 Na 0.75000000000000 0.50000000000000 0.25000000000000 22.990 > 1 21 Na 0.25000000000000 0.00000000000000 0.75000000000000 22.990 > 1 22 Na 0.75000000000000 0.00000000000000 0.75000000000000 22.990 > 1 23 Na 0.25000000000000 0.50000000000000 0.75000000000000 22.990 > 1 24 Na 0.75000000000000 0.50000000000000 0.75000000000000 22.990 > 1 25 Na 0.25000000000000 0.25000000000000 0.00000000000000 22.990 > 1 26 Na 0.75000000000000 0.25000000000000 0.00000000000000 22.990 > 1 27 Na 0.25000000000000 0.75000000000000 0.00000000000000 22.990 > 1 28 Na 0.75000000000000 0.75000000000000 0.00000000000000 22.990 > 1 29 Na 0.25000000000000 0.25000000000000 0.50000000000000 22.990 > 1 30 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 > 1 31 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 > 1 32 Na 0.75000000000000 0.75000000000000 0.50000000000000 22.990 > 1 *33 Cl 0.25000000000000 0.00000000000000 0.00000000000000 35.453 > 2 34 Cl 0.75000000000000 0.00000000000000 0.00000000000000 35.453 > 2 35 Cl 0.25000000000000 0.50000000000000 0.00000000000000 35.453 > 2 36 Cl 0.75000000000000 0.50000000000000 0.00000000000000 35.453 > 2 37 Cl 0.25000000000000 0.00000000000000 0.50000000000000 35.453 > 2 38 Cl 0.75000000000000 0.00000000000000 0.50000000000000 35.453 > 2 39 Cl 0.25000000000000 0.50000000000000 0.50000000000000 35.453 > 2 40 Cl 0.75000000000000 0.50000000000000 0.50000000000000 35.453 > 2 41 Cl 0.25000000000000 0.25000000000000 0.25000000000000 35.453 > 2 42 Cl 0.75000000000000 0.25000000000000 0.25000000000000 35.453 > 2 43 Cl 0.25000000000000 0.75000000000000 0.25000000000000 35.453 > 2 44 Cl 0.75000000000000 0.75000000000000 0.25000000000000 35.453 > 2 45 Cl 0.25000000000000 0.25000000000000 0.75000000000000 35.453 > 2 46 Cl 0.75000000000000 0.25000000000000 0.75000000000000 35.453 > 2 47 Cl 0.25000000000000 0.75000000000000 0.75000000000000 35.453 > 2 48 Cl 0.75000000000000 0.75000000000000 0.75000000000000 35.453 > 2 49 Cl 0.00000000000000 0.00000000000000 0.25000000000000 35.453 > 2 50 Cl 0.50000000000000 0.00000000000000 0.25000000000000 35.453 > 2 51 Cl 0.00000000000000 0.50000000000000 0.25000000000000 35.453 > 2 52 Cl 0.50000000000000 0.50000000000000 0.25000000000000 35.453 > 2 53 Cl 0.00000000000000 0.00000000000000 0.75000000000000 35.453 > 2 54 Cl 0.50000000000000 0.00000000000000 0.75000000000000 35.453 > 2 55 Cl 0.00000000000000 0.50000000000000 0.75000000000000 35.453 > 2 56 Cl 0.50000000000000 0.50000000000000 0.75000000000000 35.453 > 2 57 Cl 0.00000000000000 0.25000000000000 0.00000000000000 35.453 > 2 58 Cl 0.50000000000000 0.25000000000000 0.00000000000000 35.453 > 2 59 Cl 0.00000000000000 0.75000000000000 0.00000000000000 35.453 > 2 60 Cl 0.50000000000000 0.75000000000000 0.00000000000000 35.453 > 2 61 Cl 0.00000000000000 0.25000000000000 0.50000000000000 35.453 > 2 62 Cl 0.50000000000000 0.25000000000000 0.50000000000000 35.453 > 2 63 Cl 0.00000000000000 0.75000000000000 0.50000000000000 35.453 > 2 64 Cl 0.50000000000000 0.75000000000000 0.50000000000000 35.453 > 2 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.5650957 0.0000000 0.0000000 0.0000000 2.5650957 0.0000000 0.0000000 0.0000000 2.5650957 -------------------------- Born effective charges -------------------------- 1 Na 1.0886809 0.0000000 0.0000000 0.0000000 1.0886809 0.0000000 0.0000000 0.0000000 1.0886809 2 Cl -1.0886809 0.0000000 0.0000000 0.0000000 -1.0886809 0.0000000 0.0000000 0.0000000 -1.0886809 ---------------------------------------------------------------------------- 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 2026-01-08 05:11:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:11:07]------------------------- 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 2.799779640000000 2.799779640000000 b 2.799779640000000 0.000000000000000 2.799779640000000 c 2.799779640000000 2.799779640000000 0.000000000000000 Atomic positions (fractional): 1 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 2 Cl 0.50000000000000 0.50000000000000 0.50000000000000 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.199118560000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.199118560000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.199118560000000 Atomic positions (fractional): 1 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 1 2 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 1 3 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 1 4 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 1 5 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 1 6 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 1 7 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 1 8 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 1 9 Na 0.00000000000000 0.25000000000000 0.25000000000000 22.990 > 1 10 Na 0.50000000000000 0.25000000000000 0.25000000000000 22.990 > 1 11 Na 0.00000000000000 0.75000000000000 0.25000000000000 22.990 > 1 12 Na 0.50000000000000 0.75000000000000 0.25000000000000 22.990 > 1 13 Na 0.00000000000000 0.25000000000000 0.75000000000000 22.990 > 1 14 Na 0.50000000000000 0.25000000000000 0.75000000000000 22.990 > 1 15 Na 0.00000000000000 0.75000000000000 0.75000000000000 22.990 > 1 16 Na 0.50000000000000 0.75000000000000 0.75000000000000 22.990 > 1 17 Na 0.25000000000000 0.00000000000000 0.25000000000000 22.990 > 1 18 Na 0.75000000000000 0.00000000000000 0.25000000000000 22.990 > 1 19 Na 0.25000000000000 0.50000000000000 0.25000000000000 22.990 > 1 20 Na 0.75000000000000 0.50000000000000 0.25000000000000 22.990 > 1 21 Na 0.25000000000000 0.00000000000000 0.75000000000000 22.990 > 1 22 Na 0.75000000000000 0.00000000000000 0.75000000000000 22.990 > 1 23 Na 0.25000000000000 0.50000000000000 0.75000000000000 22.990 > 1 24 Na 0.75000000000000 0.50000000000000 0.75000000000000 22.990 > 1 25 Na 0.25000000000000 0.25000000000000 0.00000000000000 22.990 > 1 26 Na 0.75000000000000 0.25000000000000 0.00000000000000 22.990 > 1 27 Na 0.25000000000000 0.75000000000000 0.00000000000000 22.990 > 1 28 Na 0.75000000000000 0.75000000000000 0.00000000000000 22.990 > 1 29 Na 0.25000000000000 0.25000000000000 0.50000000000000 22.990 > 1 30 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 > 1 31 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 > 1 32 Na 0.75000000000000 0.75000000000000 0.50000000000000 22.990 > 1 33 Cl 0.25000000000000 0.00000000000000 0.00000000000000 35.453 > 33 34 Cl 0.75000000000000 0.00000000000000 0.00000000000000 35.453 > 33 35 Cl 0.25000000000000 0.50000000000000 0.00000000000000 35.453 > 33 36 Cl 0.75000000000000 0.50000000000000 0.00000000000000 35.453 > 33 37 Cl 0.25000000000000 0.00000000000000 0.50000000000000 35.453 > 33 38 Cl 0.75000000000000 0.00000000000000 0.50000000000000 35.453 > 33 39 Cl 0.25000000000000 0.50000000000000 0.50000000000000 35.453 > 33 40 Cl 0.75000000000000 0.50000000000000 0.50000000000000 35.453 > 33 41 Cl 0.25000000000000 0.25000000000000 0.25000000000000 35.453 > 33 42 Cl 0.75000000000000 0.25000000000000 0.25000000000000 35.453 > 33 43 Cl 0.25000000000000 0.75000000000000 0.25000000000000 35.453 > 33 44 Cl 0.75000000000000 0.75000000000000 0.25000000000000 35.453 > 33 45 Cl 0.25000000000000 0.25000000000000 0.75000000000000 35.453 > 33 46 Cl 0.75000000000000 0.25000000000000 0.75000000000000 35.453 > 33 47 Cl 0.25000000000000 0.75000000000000 0.75000000000000 35.453 > 33 48 Cl 0.75000000000000 0.75000000000000 0.75000000000000 35.453 > 33 49 Cl 0.00000000000000 0.00000000000000 0.25000000000000 35.453 > 33 50 Cl 0.50000000000000 0.00000000000000 0.25000000000000 35.453 > 33 51 Cl 0.00000000000000 0.50000000000000 0.25000000000000 35.453 > 33 52 Cl 0.50000000000000 0.50000000000000 0.25000000000000 35.453 > 33 53 Cl 0.00000000000000 0.00000000000000 0.75000000000000 35.453 > 33 54 Cl 0.50000000000000 0.00000000000000 0.75000000000000 35.453 > 33 55 Cl 0.00000000000000 0.50000000000000 0.75000000000000 35.453 > 33 56 Cl 0.50000000000000 0.50000000000000 0.75000000000000 35.453 > 33 57 Cl 0.00000000000000 0.25000000000000 0.00000000000000 35.453 > 33 58 Cl 0.50000000000000 0.25000000000000 0.00000000000000 35.453 > 33 59 Cl 0.00000000000000 0.75000000000000 0.00000000000000 35.453 > 33 60 Cl 0.50000000000000 0.75000000000000 0.00000000000000 35.453 > 33 61 Cl 0.00000000000000 0.25000000000000 0.50000000000000 35.453 > 33 62 Cl 0.50000000000000 0.25000000000000 0.50000000000000 35.453 > 33 63 Cl 0.00000000000000 0.75000000000000 0.50000000000000 35.453 > 33 64 Cl 0.50000000000000 0.75000000000000 0.50000000000000 35.453 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.5650957 0.0000000 0.0000000 0.0000000 2.5650957 0.0000000 0.0000000 0.0000000 2.5650957 -------------------------- Born effective charges -------------------------- 1 Na 1.0886809 0.0000000 0.0000000 0.0000000 1.0886809 0.0000000 0.0000000 0.0000000 1.0886809 2 Cl -1.0886809 0.0000000 0.0000000 0.0000000 -1.0886809 0.0000000 0.0000000 0.0000000 -1.0886809 ---------------------------------------------------------------------------- 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: 0.00000001 (yyy) 0.00000001 (yyy) 0.00000001 (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 2026-01-08 05:11:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:11:08]------------------------- 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 2.799779640000000 2.799779640000000 b 2.799779640000000 0.000000000000000 2.799779640000000 c 2.799779640000000 2.799779640000000 0.000000000000000 Atomic positions (fractional): 1 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 2 Cl 0.50000000000000 0.50000000000000 0.50000000000000 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.199118560000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.199118560000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.199118560000000 Atomic positions (fractional): 1 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 1 2 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 1 3 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 1 4 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 1 5 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 1 6 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 1 7 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 1 8 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 1 9 Na 0.00000000000000 0.25000000000000 0.25000000000000 22.990 > 1 10 Na 0.50000000000000 0.25000000000000 0.25000000000000 22.990 > 1 11 Na 0.00000000000000 0.75000000000000 0.25000000000000 22.990 > 1 12 Na 0.50000000000000 0.75000000000000 0.25000000000000 22.990 > 1 13 Na 0.00000000000000 0.25000000000000 0.75000000000000 22.990 > 1 14 Na 0.50000000000000 0.25000000000000 0.75000000000000 22.990 > 1 15 Na 0.00000000000000 0.75000000000000 0.75000000000000 22.990 > 1 16 Na 0.50000000000000 0.75000000000000 0.75000000000000 22.990 > 1 17 Na 0.25000000000000 0.00000000000000 0.25000000000000 22.990 > 1 18 Na 0.75000000000000 0.00000000000000 0.25000000000000 22.990 > 1 19 Na 0.25000000000000 0.50000000000000 0.25000000000000 22.990 > 1 20 Na 0.75000000000000 0.50000000000000 0.25000000000000 22.990 > 1 21 Na 0.25000000000000 0.00000000000000 0.75000000000000 22.990 > 1 22 Na 0.75000000000000 0.00000000000000 0.75000000000000 22.990 > 1 23 Na 0.25000000000000 0.50000000000000 0.75000000000000 22.990 > 1 24 Na 0.75000000000000 0.50000000000000 0.75000000000000 22.990 > 1 25 Na 0.25000000000000 0.25000000000000 0.00000000000000 22.990 > 1 26 Na 0.75000000000000 0.25000000000000 0.00000000000000 22.990 > 1 27 Na 0.25000000000000 0.75000000000000 0.00000000000000 22.990 > 1 28 Na 0.75000000000000 0.75000000000000 0.00000000000000 22.990 > 1 29 Na 0.25000000000000 0.25000000000000 0.50000000000000 22.990 > 1 30 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 > 1 31 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 > 1 32 Na 0.75000000000000 0.75000000000000 0.50000000000000 22.990 > 1 33 Cl 0.25000000000000 0.00000000000000 0.00000000000000 35.453 > 33 34 Cl 0.75000000000000 0.00000000000000 0.00000000000000 35.453 > 33 35 Cl 0.25000000000000 0.50000000000000 0.00000000000000 35.453 > 33 36 Cl 0.75000000000000 0.50000000000000 0.00000000000000 35.453 > 33 37 Cl 0.25000000000000 0.00000000000000 0.50000000000000 35.453 > 33 38 Cl 0.75000000000000 0.00000000000000 0.50000000000000 35.453 > 33 39 Cl 0.25000000000000 0.50000000000000 0.50000000000000 35.453 > 33 40 Cl 0.75000000000000 0.50000000000000 0.50000000000000 35.453 > 33 41 Cl 0.25000000000000 0.25000000000000 0.25000000000000 35.453 > 33 42 Cl 0.75000000000000 0.25000000000000 0.25000000000000 35.453 > 33 43 Cl 0.25000000000000 0.75000000000000 0.25000000000000 35.453 > 33 44 Cl 0.75000000000000 0.75000000000000 0.25000000000000 35.453 > 33 45 Cl 0.25000000000000 0.25000000000000 0.75000000000000 35.453 > 33 46 Cl 0.75000000000000 0.25000000000000 0.75000000000000 35.453 > 33 47 Cl 0.25000000000000 0.75000000000000 0.75000000000000 35.453 > 33 48 Cl 0.75000000000000 0.75000000000000 0.75000000000000 35.453 > 33 49 Cl 0.00000000000000 0.00000000000000 0.25000000000000 35.453 > 33 50 Cl 0.50000000000000 0.00000000000000 0.25000000000000 35.453 > 33 51 Cl 0.00000000000000 0.50000000000000 0.25000000000000 35.453 > 33 52 Cl 0.50000000000000 0.50000000000000 0.25000000000000 35.453 > 33 53 Cl 0.00000000000000 0.00000000000000 0.75000000000000 35.453 > 33 54 Cl 0.50000000000000 0.00000000000000 0.75000000000000 35.453 > 33 55 Cl 0.00000000000000 0.50000000000000 0.75000000000000 35.453 > 33 56 Cl 0.50000000000000 0.50000000000000 0.75000000000000 35.453 > 33 57 Cl 0.00000000000000 0.25000000000000 0.00000000000000 35.453 > 33 58 Cl 0.50000000000000 0.25000000000000 0.00000000000000 35.453 > 33 59 Cl 0.00000000000000 0.75000000000000 0.00000000000000 35.453 > 33 60 Cl 0.50000000000000 0.75000000000000 0.00000000000000 35.453 > 33 61 Cl 0.00000000000000 0.25000000000000 0.50000000000000 35.453 > 33 62 Cl 0.50000000000000 0.25000000000000 0.50000000000000 35.453 > 33 63 Cl 0.00000000000000 0.75000000000000 0.50000000000000 35.453 > 33 64 Cl 0.50000000000000 0.75000000000000 0.50000000000000 35.453 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.5650957 0.0000000 0.0000000 0.0000000 2.5650957 0.0000000 0.0000000 0.0000000 2.5650957 -------------------------- Born effective charges -------------------------- 1 Na 1.0886809 0.0000000 0.0000000 0.0000000 1.0886809 0.0000000 0.0000000 0.0000000 1.0886809 2 Cl -1.0886809 0.0000000 0.0000000 0.0000000 -1.0886809 0.0000000 0.0000000 0.0000000 -1.0886809 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (yyy) 0.00000001 (yyy) 0.00000001 (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: 1.18, Number of G-points: 307, Lambda: 0.20 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/120) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-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 5.058 ( 0.000 0.000 0.000) 0.000 5.058 ( 0.000 0.000 0.000) 0.000 5.058 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/120) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.586 ( -16.291 16.291 16.291) 28.216 0.586 ( -16.291 16.291 16.291) 28.216 0.905 ( -25.174 25.174 25.174) 43.603 5.029 ( 1.602 -1.602 -1.602) 2.774 5.029 ( 1.602 -1.602 -1.602) 2.774 7.639 ( 2.180 -2.180 -2.180) 3.776 ======================= Grid point 2 (3/120) ======================= q-point: ( 0.13 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.160 ( -15.807 15.807 15.807) 27.379 1.160 ( -15.807 15.807 15.807) 27.379 1.793 ( -24.473 24.473 24.473) 42.389 4.948 ( 2.818 -2.818 -2.818) 4.881 4.948 ( 2.818 -2.818 -2.818) 4.881 7.528 ( 3.929 -3.929 -3.929) 6.805 ======================= Grid point 3 (4/120) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.712 ( -15.087 15.087 15.087) 26.131 1.712 ( -15.087 15.087 15.087) 26.131 2.647 ( -23.240 23.240 23.240) 40.254 4.833 ( 3.584 -3.584 -3.584) 6.208 4.833 ( 3.584 -3.584 -3.584) 6.208 7.365 ( 5.105 -5.105 -5.105) 8.842 ======================= Grid point 4 (5/120) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.235 ( -14.135 14.135 14.135) 24.482 2.235 ( -14.135 14.135 14.135) 24.482 3.445 ( -21.322 21.322 21.322) 36.930 4.694 ( 4.179 -4.179 -4.179) 7.238 4.694 ( 4.179 -4.179 -4.179) 7.238 7.169 ( 5.873 -5.873 -5.873) 10.172 ======================= Grid point 5 (6/120) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.718 ( -12.816 12.816 12.816) 22.199 2.718 ( -12.816 12.816 12.816) 22.199 4.158 ( -18.443 18.443 18.443) 31.944 4.533 ( 4.895 -4.895 -4.895) 8.479 4.533 ( 4.895 -4.895 -4.895) 8.479 6.949 ( 6.397 -6.397 -6.397) 11.081 ======================= Grid point 6 (7/120) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.141 ( -10.669 10.669 10.669) 18.479 3.141 ( -10.669 10.669 10.669) 18.479 4.345 ( 5.504 -5.504 -5.504) 9.533 4.345 ( 5.504 -5.504 -5.504) 9.533 4.744 ( -13.956 13.956 13.956) 24.173 6.719 ( 6.230 -6.230 -6.230) 10.790 ======================= Grid point 7 (8/120) ======================= q-point: ( 0.47 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.446 ( -5.456 5.456 5.456) 9.450 3.446 ( -5.456 5.456 5.456) 9.450 4.166 ( 3.656 -3.656 -3.656) 6.333 4.166 ( 3.656 -3.656 -3.656) 6.333 5.113 ( -5.882 5.882 5.882) 10.189 6.537 ( 3.214 -3.214 -3.214) 5.567 ======================= Grid point 16 (9/120) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.533 ( 0.000 -0.000 21.919) 21.919 0.533 ( 0.000 -0.000 21.919) 21.919 1.191 ( 0.000 -0.000 49.191) 49.191 5.069 ( 0.000 -0.000 0.893) 0.893 5.069 ( 0.000 -0.000 0.893) 0.893 7.559 ( -0.000 0.000 -10.026) 10.026 ======================= Grid point 17 (10/120) ======================= q-point: ( 0.13 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.940 ( -11.649 11.649 17.395) 23.958 1.019 ( -15.985 15.985 17.573) 28.633 1.853 ( -7.522 7.522 44.698) 45.946 4.997 ( 5.528 -5.528 0.428) 7.829 5.051 ( 2.526 -2.526 1.380) 3.830 7.443 ( -1.670 1.670 -13.722) 13.924 ======================= Grid point 18 (11/120) ======================= q-point: ( 0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.442 ( -14.578 14.578 13.433) 24.606 1.618 ( -16.378 16.378 17.238) 28.872 2.582 ( -12.036 12.036 37.792) 41.449 4.848 ( 5.933 -5.933 -1.915) 8.606 4.986 ( 4.573 -4.573 1.954) 6.756 7.301 ( -0.662 0.662 -14.841) 14.870 ======================= Grid point 19 (12/120) ======================= q-point: ( 0.27 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.943 ( -15.373 15.373 10.607) 24.191 2.196 ( -14.060 14.060 18.659) 27.267 3.310 ( -14.617 14.617 30.587) 36.917 4.677 ( 5.204 -5.204 -4.376) 8.562 4.883 ( 6.175 -6.175 2.355) 9.045 7.125 ( 0.585 -0.585 -14.808) 14.831 ======================= Grid point 20 (13/120) ======================= q-point: ( 0.33 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.422 ( -15.262 15.262 8.344) 23.140 2.727 ( -11.189 11.189 19.761) 25.315 3.991 ( -15.241 15.241 23.228) 31.688 4.498 ( 4.519 -4.519 -6.181) 8.891 4.747 ( 7.602 -7.602 2.254) 10.985 6.923 ( 1.708 -1.708 -14.392) 14.594 ======================= Grid point 21 (14/120) ======================= q-point: ( 0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.863 ( -14.301 14.301 6.329) 21.192 3.190 ( -7.795 7.795 19.309) 22.234 4.293 ( 3.227 -3.227 -8.339) 9.506 4.572 ( 8.961 -8.961 1.541) 12.766 4.595 ( -12.947 12.947 16.934) 24.940 6.705 ( 2.426 -2.426 -13.650) 14.075 ======================= Grid point 22 (15/120) ======================= q-point: ( 0.47 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.242 ( -11.832 11.832 4.276) 17.271 3.514 ( -1.724 1.724 12.026) 12.271 4.139 ( 1.268 -1.268 -3.916) 4.307 4.360 ( 9.594 -9.594 0.463) 13.576 5.021 ( -8.619 8.619 8.697) 14.975 6.503 ( 1.208 -1.208 -11.322) 11.450 ======================= Grid point 23 (16/120) ======================= q-point: (-0.47 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.473 ( 6.447 -6.447 -6.622) 11.269 3.487 ( -4.145 4.145 1.635) 6.086 4.163 ( 5.515 -5.515 -0.191) 7.801 4.223 ( -3.042 3.042 11.568) 12.342 5.150 ( 1.623 -1.623 -2.746) 3.579 6.431 ( -4.378 4.378 -5.408) 8.220 ======================= Grid point 24 (17/120) ======================= q-point: (-0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.152 ( 9.199 -9.199 -13.669) 18.870 3.406 ( 10.153 -10.153 -1.540) 14.441 4.166 ( -5.145 5.145 -0.075) 7.276 4.457 ( -2.073 2.073 15.142) 15.423 4.899 ( 11.285 -11.285 -10.964) 19.362 6.564 ( -8.972 8.972 -1.301) 12.755 ======================= Grid point 25 (18/120) ======================= q-point: (-0.33 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.734 ( 10.700 -10.700 -16.253) 22.207 3.054 ( 15.909 -15.909 -3.143) 22.717 4.325 ( -7.707 7.707 -0.853) 10.933 4.386 ( 16.597 -16.597 -14.537) 27.609 4.681 ( 0.237 -0.237 15.421) 15.424 6.782 ( -9.955 9.955 -0.966) 14.112 ======================= Grid point 26 (19/120) ======================= q-point: (-0.27 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.263 ( 11.943 -11.943 -17.345) 24.210 2.602 ( 18.278 -18.278 -3.933) 26.146 3.751 ( 21.438 -21.438 -14.770) 33.724 4.495 ( -7.584 7.584 -1.380) 10.814 4.848 ( 0.933 -0.933 14.251) 14.312 7.003 ( -9.720 9.720 -1.476) 13.825 ======================= Grid point 27 (20/120) ======================= q-point: (-0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.757 ( 13.185 -13.185 -17.206) 25.372 2.099 ( 19.754 -19.754 -4.097) 28.235 3.031 ( 25.112 -25.112 -12.513) 37.654 4.654 ( -7.121 7.121 -1.243) 10.147 4.975 ( 1.396 -1.396 11.797) 11.961 7.208 ( -9.029 9.029 -1.723) 12.885 ======================= Grid point 28 (21/120) ======================= q-point: (-0.13 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.235 ( 14.675 -14.675 -14.137) 25.111 1.570 ( 20.863 -20.863 -3.226) 29.680 2.270 ( 28.283 -28.283 -7.941) 40.778 4.803 ( -6.334 6.334 -0.653) 8.982 5.059 ( 1.322 -1.322 7.456) 7.687 7.390 ( -7.743 7.743 -1.364) 11.035 ======================= Grid point 29 (22/120) ======================= q-point: (-0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.763 ( 16.066 -16.066 0.000) 22.721 1.040 ( 21.625 -21.625 0.000) 30.582 1.513 ( 30.710 -30.710 0.000) 43.430 4.935 ( -4.874 4.874 0.000) 6.893 5.080 ( 0.910 -0.910 0.000) 1.287 7.541 ( -5.610 5.610 0.000) 7.933 ======================= Grid point 32 (23/120) ======================= q-point: ( 0.13 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.034 ( 0.000 -0.000 19.971) 19.971 1.034 ( 0.000 -0.000 19.971) 19.971 2.324 ( 0.000 -0.000 45.626) 45.626 5.099 ( 0.000 -0.000 1.637) 1.637 5.099 ( 0.000 -0.000 1.637) 1.637 7.208 ( -0.000 0.000 -19.220) 19.220 ======================= Grid point 33 (24/120) ======================= q-point: ( 0.20 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.358 ( -7.600 7.600 17.071) 20.172 1.438 ( -13.345 13.345 17.212) 25.543 2.894 ( -3.612 3.612 41.861) 42.172 5.023 ( 7.209 -7.209 1.452) 10.297 5.092 ( 2.350 -2.350 2.004) 3.880 7.011 ( -3.915 3.915 -22.200) 22.880 ======================= Grid point 34 (25/120) ======================= q-point: ( 0.27 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.768 ( -11.170 11.170 13.531) 20.800 2.010 ( -17.343 17.343 15.644) 29.091 3.476 ( -6.030 6.030 36.075) 37.070 4.828 ( 9.119 -9.119 -0.378) 12.901 5.038 ( 4.368 -4.368 2.346) 6.607 6.850 ( -4.597 4.597 -22.382) 23.307 ======================= Grid point 35 (26/120) ======================= q-point: ( 0.33 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.199 ( -12.760 12.760 10.552) 20.904 2.608 ( -16.693 16.693 16.056) 28.550 4.026 ( -7.575 7.575 28.188) 30.155 4.600 ( 8.160 -8.160 -2.492) 11.806 4.940 ( 6.194 -6.194 2.376) 9.076 6.688 ( -3.472 3.472 -21.060) 21.625 ======================= Grid point 36 (27/120) ======================= q-point: ( 0.40 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.620 ( -13.166 13.166 8.093) 20.303 3.170 ( -13.353 13.353 17.400) 25.678 4.305 ( 4.567 -4.567 -4.006) 7.601 4.576 ( -6.239 6.239 18.606) 20.593 4.797 ( 8.009 -8.009 1.912) 11.487 6.512 ( -1.940 1.940 -19.342) 19.535 ======================= Grid point 37 (28/120) ======================= q-point: ( 0.47 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.011 ( -12.429 12.429 5.912) 18.545 3.612 ( -4.856 4.856 14.921) 16.425 4.119 ( 1.813 -1.813 -5.512) 6.079 4.604 ( 9.709 -9.709 1.040) 13.769 4.948 ( -7.049 7.049 12.280) 15.818 6.330 ( -1.389 1.389 -17.020) 17.133 ======================= Grid point 38 (29/120) ======================= q-point: ( 0.53 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.339 ( -9.843 9.843 3.756) 14.418 3.584 ( 8.537 -8.537 -5.295) 13.183 4.267 ( -6.713 6.713 13.373) 16.400 4.367 ( 10.361 -10.361 0.102) 14.653 5.142 ( -1.079 1.079 1.586) 2.201 6.213 ( -4.652 4.652 -12.352) 13.994 ======================= Grid point 39 (30/120) ======================= q-point: (-0.40 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.249 ( 10.727 -10.727 -10.450) 18.421 3.522 ( -1.220 1.220 1.235) 2.122 4.158 ( 5.336 -5.336 -0.223) 7.550 4.581 ( -3.712 3.712 15.771) 16.622 5.022 ( 7.832 -7.832 -6.024) 12.608 6.278 ( -10.128 10.128 -7.735) 16.278 ======================= Grid point 40 (31/120) ======================= q-point: (-0.33 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.844 ( 12.168 -12.168 -11.486) 20.690 3.375 ( 12.253 -12.253 -1.054) 17.360 4.163 ( -4.736 4.736 -0.120) 6.699 4.586 ( 12.058 -12.058 -9.595) 19.567 4.893 ( 1.497 -1.497 16.010) 16.149 6.468 ( -12.345 12.345 -6.592) 18.662 ======================= Grid point 41 (32/120) ======================= q-point: (-0.27 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.403 ( 13.625 -13.625 -10.654) 22.018 2.996 ( 17.257 -17.257 -1.713) 24.464 4.086 ( 18.619 -18.619 -9.581) 28.020 4.308 ( -7.001 7.001 -0.555) 9.916 5.051 ( 1.569 -1.569 13.975) 14.150 6.693 ( -12.471 12.471 -5.528) 18.483 ======================= Grid point 42 (33/120) ======================= q-point: (-0.20 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.950 ( 15.056 -15.056 -7.548) 22.591 2.537 ( 19.414 -19.414 -1.412) 27.492 3.499 ( 22.803 -22.803 -5.686) 32.746 4.471 ( -7.229 7.229 -0.529) 10.238 5.140 ( 1.988 -1.988 7.985) 8.465 6.927 ( -11.556 11.556 -3.114) 16.636 ======================= Grid point 43 (34/120) ======================= q-point: (-0.13 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.528 ( 15.968 -15.968 0.000) 22.582 2.049 ( 20.594 -20.594 0.000) 29.124 2.878 ( 26.177 -26.177 0.000) 37.020 4.638 ( -7.063 7.063 0.000) 9.988 5.143 ( 1.744 -1.744 0.000) 2.467 7.166 ( -9.941 9.941 0.000) 14.058 ======================= Grid point 48 (35/120) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.476 ( 0.000 -0.000 17.026) 17.026 1.476 ( 0.000 -0.000 17.026) 17.026 3.347 ( 0.000 -0.000 39.960) 39.960 5.144 ( 0.000 -0.000 2.105) 2.105 5.144 ( 0.000 -0.000 2.105) 2.105 6.657 ( -0.000 0.000 -26.634) 26.634 ======================= Grid point 49 (36/120) ======================= q-point: ( 0.27 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.737 ( -5.599 5.599 14.549) 16.564 1.822 ( -12.106 12.106 14.800) 22.631 3.822 ( -1.734 1.734 35.703) 35.787 5.055 ( 8.558 -8.558 0.952) 12.140 5.144 ( 2.211 -2.211 2.260) 3.858 6.411 ( -6.285 6.285 -27.493) 28.894 ======================= Grid point 50 (37/120) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.070 ( -9.055 9.055 11.591) 17.272 2.356 ( -17.869 17.869 13.244) 28.531 4.263 ( -2.282 2.282 29.261) 29.439 4.806 ( 10.725 -10.725 -1.844) 15.280 5.094 ( 4.283 -4.283 2.275) 6.470 6.275 ( -7.774 7.774 -24.755) 27.086 ======================= Grid point 51 (38/120) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.433 ( -10.982 10.982 8.927) 17.914 2.958 ( -18.989 18.989 13.150) 29.902 4.429 ( 8.493 -8.493 -2.278) 12.225 4.718 ( -1.438 1.438 19.300) 19.407 4.993 ( 6.354 -6.354 1.956) 9.197 6.168 ( -6.047 6.047 -21.494) 23.133 ======================= Grid point 52 (39/120) ======================= q-point: ( 0.47 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.797 ( -11.665 11.665 6.624) 17.776 3.548 ( -16.051 16.051 14.155) 26.752 4.139 ( 7.782 -7.782 -8.861) 14.129 4.836 ( 8.460 -8.460 1.305) 12.035 5.000 ( -2.671 2.671 15.439) 15.894 6.048 ( -4.029 4.029 -18.581) 19.435 ======================= Grid point 53 (40/120) ======================= q-point: ( 0.53 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.137 ( -11.025 11.025 4.539) 16.240 3.735 ( 9.007 -9.007 -5.319) 13.804 4.173 ( -13.717 13.717 10.419) 22.020 4.622 ( 10.332 -10.332 0.522) 14.621 5.173 ( -0.051 0.051 6.730) 6.730 5.938 ( -4.297 4.297 -15.047) 16.228 ======================= Grid point 54 (41/120) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.399 ( 10.980 -10.980 -8.427) 17.668 3.415 ( -8.322 8.322 2.566) 12.045 4.367 ( 10.865 -10.865 -0.090) 15.365 4.608 ( -9.018 9.018 12.285) 17.708 5.147 ( 5.324 -5.324 1.227) 7.628 5.929 ( -8.575 8.575 -11.700) 16.851 ======================= Grid point 55 (42/120) ======================= q-point: (-0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.027 ( 12.303 -12.303 -7.370) 18.896 3.544 ( 0.859 -0.859 0.651) 1.378 4.153 ( 5.087 -5.087 -0.142) 7.196 4.725 ( 6.107 -6.107 -3.880) 9.468 5.118 ( 1.895 -1.895 14.318) 14.567 6.057 ( -13.067 13.067 -10.427) 21.218 ======================= Grid point 56 (43/120) ======================= q-point: (-0.27 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.643 ( 13.782 -13.782 -4.655) 20.038 3.358 ( 13.357 -13.357 -0.375) 18.893 4.161 ( -4.451 4.451 -0.056) 6.295 4.400 ( 14.553 -14.553 -4.489) 21.065 5.239 ( 2.026 -2.026 9.842) 10.250 6.295 ( -14.811 14.811 -5.869) 21.753 ======================= Grid point 57 (44/120) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.269 ( 14.975 -14.975 0.000) 21.178 2.975 ( 17.741 -17.741 0.000) 25.089 3.967 ( 19.171 -19.171 0.000) 27.112 4.301 ( -6.737 6.737 0.000) 9.528 5.242 ( 2.356 -2.356 0.000) 3.332 6.604 ( -13.655 13.655 0.000) 19.311 ======================= Grid point 64 (45/120) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.840 ( 0.000 -0.000 13.448) 13.448 1.840 ( 0.000 -0.000 13.448) 13.448 4.212 ( 0.000 -0.000 32.445) 32.445 5.197 ( 0.000 -0.000 2.213) 2.213 5.197 ( 0.000 -0.000 2.213) 2.213 5.964 ( -0.000 0.000 -30.964) 30.964 ======================= Grid point 65 (46/120) ======================= q-point: ( 0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.044 ( -4.578 4.578 11.169) 12.910 2.135 ( -11.753 11.753 11.425) 20.169 4.575 ( -0.172 0.172 26.737) 26.738 5.041 ( 11.142 -11.142 -3.172) 16.074 5.197 ( 2.165 -2.165 2.122) 3.726 5.759 ( -10.050 10.050 -24.935) 28.702 ======================= Grid point 66 (47/120) ======================= q-point: ( 0.40 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.313 ( -7.879 7.879 8.667) 14.116 2.633 ( -18.610 18.610 9.937) 28.132 4.611 ( 10.593 -10.593 -7.464) 16.737 4.940 ( 0.286 -0.286 19.413) 19.418 5.143 ( 4.348 -4.348 1.838) 6.418 5.745 ( -8.805 8.805 -17.966) 21.859 ======================= Grid point 67 (48/120) ======================= q-point: ( 0.47 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.616 ( -9.946 9.946 6.364) 15.438 3.228 ( -21.138 21.138 9.387) 31.333 4.243 ( 9.738 -9.738 -11.114) 17.697 5.032 ( 6.608 -6.608 1.322) 9.438 5.160 ( -0.024 0.024 15.491) 15.491 5.725 ( -5.716 5.716 -14.613) 16.700 ======================= Grid point 68 (49/120) ======================= q-point: ( 0.53 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.929 ( -10.758 10.758 4.305) 15.811 3.823 ( -11.990 11.990 6.503) 18.161 3.913 ( 0.391 -0.391 -7.270) 7.291 4.859 ( 8.857 -8.857 0.700) 12.545 5.289 ( 1.496 -1.496 8.484) 8.743 5.677 ( -3.704 3.704 -11.643) 12.767 ======================= Grid point 69 (50/120) ======================= q-point: (-0.40 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.221 ( -10.179 10.179 2.458) 14.603 3.558 ( 9.907 -9.907 -7.096) 15.705 4.417 ( -17.269 17.269 7.940) 25.680 4.630 ( 10.743 -10.743 0.178) 15.194 5.294 ( 3.654 -3.654 4.244) 6.688 5.639 ( -4.012 4.012 -9.953) 11.457 ======================= Grid point 70 (51/120) ======================= q-point: (-0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.242 ( 11.193 -11.193 -3.859) 16.293 3.457 ( -7.497 7.497 0.911) 10.642 4.364 ( 11.103 -11.103 -0.063) 15.703 4.755 ( -3.529 3.529 1.145) 5.120 5.311 ( 1.043 -1.043 11.588) 11.681 5.642 ( -8.751 8.751 -12.348) 17.483 ======================= Grid point 71 (52/120) ======================= q-point: (-0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.933 ( 12.712 -12.712 0.000) 17.977 3.552 ( 1.613 -1.613 0.000) 2.281 4.151 ( 4.974 -4.974 0.000) 7.034 4.660 ( 8.980 -8.980 0.000) 12.700 5.362 ( 2.589 -2.589 0.000) 3.661 5.876 ( -16.203 16.203 0.000) 22.915 ======================= Grid point 80 (53/120) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.114 ( 0.000 -0.000 9.592) 9.592 2.114 ( 0.000 -0.000 9.592) 9.592 4.859 ( 0.000 -0.000 18.281) 18.281 5.242 ( -0.000 0.000 -25.309) 25.309 5.247 ( 0.000 -0.000 1.936) 1.936 5.247 ( 0.000 -0.000 1.936) 1.936 ======================= Grid point 81 (54/120) ======================= q-point: ( 0.40 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.266 ( -4.080 4.080 7.475) 9.443 2.363 ( -11.791 11.791 7.673) 18.356 4.692 ( 7.915 -7.915 -19.379) 22.379 5.174 ( 0.760 -0.760 17.038) 17.072 5.242 ( 2.205 -2.205 1.633) 3.520 5.389 ( -7.382 7.382 -5.380) 11.744 ======================= Grid point 82 (55/120) ======================= q-point: ( 0.47 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.479 ( -7.300 7.300 5.305) 11.608 2.825 ( -19.364 19.364 6.123) 28.061 4.294 ( 7.406 -7.406 -15.796) 18.953 5.179 ( 4.493 -4.493 1.175) 6.462 5.334 ( 0.301 -0.301 10.261) 10.270 5.475 ( -4.503 4.503 -3.507) 7.270 ======================= Grid point 83 (56/120) ======================= q-point: ( 0.53 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.732 ( -9.442 9.442 3.292) 13.752 3.399 ( -22.732 22.732 4.908) 32.520 3.966 ( 7.153 -7.153 -10.387) 14.499 5.055 ( 6.839 -6.839 0.649) 9.694 5.393 ( 0.209 -0.209 1.219) 1.254 5.528 ( -1.297 1.297 0.493) 1.900 ======================= Grid point 84 (57/120) ======================= q-point: ( 0.60 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.998 ( -10.345 10.345 1.490) 14.706 3.698 ( 7.923 -7.923 -4.838) 12.205 3.997 ( -22.721 22.721 3.299) 32.301 4.870 ( 9.091 -9.091 0.212) 12.858 5.378 ( 0.764 -0.764 -0.432) 1.164 5.535 ( 0.760 -0.760 -0.669) 1.267 ======================= Grid point 85 (58/120) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.251 ( -9.898 9.898 0.000) 13.998 3.464 ( 9.478 -9.478 0.000) 13.404 4.513 ( -17.431 17.431 0.000) 24.651 4.632 ( 10.887 -10.887 0.000) 15.396 5.382 ( -1.705 1.705 0.000) 2.411 5.481 ( 2.353 -2.353 0.000) 3.328 ======================= Grid point 96 (59/120) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.296 ( 0.000 -0.000 5.706) 5.706 2.296 ( 0.000 -0.000 5.706) 5.706 4.507 ( -0.000 0.000 -23.656) 23.656 5.286 ( 0.000 -0.000 1.319) 1.319 5.286 ( 0.000 -0.000 1.319) 1.319 5.382 ( 0.000 -0.000 14.082) 14.082 ======================= Grid point 97 (60/120) ======================= q-point: ( 0.47 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.399 ( -3.866 3.866 3.726) 6.616 2.500 ( -11.928 11.928 3.835) 17.300 4.221 ( 3.099 -3.099 -16.257) 16.837 5.272 ( 2.273 -2.273 0.884) 3.334 5.322 ( -1.746 1.746 -0.208) 2.478 5.520 ( 0.282 -0.282 9.301) 9.310 ======================= Grid point 98 (61/120) ======================= q-point: ( 0.53 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.564 ( -7.076 7.076 1.781) 10.164 2.923 ( -19.846 19.846 2.075) 28.143 3.991 ( 4.291 -4.291 -7.505) 9.652 5.198 ( 4.607 -4.607 0.402) 6.528 5.351 ( -1.374 1.374 -1.166) 2.266 5.586 ( 0.979 -0.979 4.289) 4.507 ======================= Grid point 99 (62/120) ======================= q-point: (-0.40 -0.60 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.771 ( -9.295 9.295 0.000) 13.146 3.458 ( -23.320 23.320 0.000) 32.980 3.829 ( 5.819 -5.819 0.000) 8.229 5.063 ( 6.933 -6.933 0.000) 9.804 5.366 ( -0.659 0.659 0.000) 0.932 5.578 ( 1.652 -1.652 0.000) 2.336 ======================= Grid point 113 (63/120) ======================= q-point: ( 0.47 0.47 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.386 ( 0.000 -0.000 1.889) 1.889 2.386 ( 0.000 -0.000 1.889) 1.889 4.096 ( -0.000 0.000 -9.421) 9.421 5.308 ( 0.000 -0.000 0.467) 0.467 5.308 ( 0.000 -0.000 0.467) 0.467 5.611 ( 0.000 -0.000 4.895) 4.895 ======================= Grid point 114 (64/120) ======================= q-point: (-0.47 -0.53 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.444 ( -3.809 3.809 0.000) 5.386 2.546 ( -11.997 11.997 0.000) 16.966 4.016 ( 1.971 -1.971 0.000) 2.788 5.283 ( 2.305 -2.305 0.000) 3.259 5.320 ( -0.788 0.788 0.000) 1.114 5.633 ( 0.595 -0.595 0.000) 0.841 ======================= Grid point 262 (65/120) ======================= q-point: ( 0.20 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.185 ( 0.000 11.668 18.266) 21.675 1.444 ( 0.000 27.316 15.385) 31.351 2.443 ( 0.000 10.614 41.833) 43.159 4.888 ( -0.000 -13.034 0.027) 13.034 5.111 ( 0.000 0.956 1.666) 1.921 7.264 ( -0.000 1.324 -16.929) 16.980 ======================= Grid point 263 (66/120) ======================= q-point: ( 0.27 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.605 ( -9.552 13.177 15.717) 22.625 1.976 ( -4.561 26.371 14.861) 30.612 3.077 ( -4.885 12.263 36.196) 38.528 4.718 ( 0.125 -13.399 -1.533) 13.487 5.099 ( 7.503 1.314 1.989) 7.873 7.076 ( -2.764 -0.825 -18.001) 18.230 ======================= Grid point 264 (67/120) ======================= q-point: ( 0.33 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.071 ( -12.451 13.821 12.797) 22.579 2.517 ( -6.343 22.414 15.828) 28.163 3.700 ( -8.605 12.977 29.184) 33.078 4.536 ( 0.095 -12.081 -3.260) 12.513 5.018 ( 12.249 0.950 2.002) 12.448 6.881 ( -4.173 -3.060 -17.842) 18.577 ======================= Grid point 265 (68/120) ======================= q-point: ( 0.40 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.526 ( -12.927 14.083 10.143) 21.641 3.024 ( -6.078 16.863 16.985) 24.694 4.247 ( -8.112 7.974 12.735) 17.075 4.376 ( -2.362 -5.718 3.723) 7.221 4.880 ( 14.937 -0.287 1.529) 15.018 6.677 ( -4.354 -4.765 -17.064) 18.244 ======================= Grid point 266 (69/120) ======================= q-point: ( 0.47 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.949 ( -12.051 13.823 7.683) 19.883 3.441 ( -3.869 8.239 15.517) 17.990 4.161 ( 0.370 -5.043 -5.701) 7.620 4.654 ( 10.463 -2.588 2.081) 10.977 4.804 ( -4.881 9.288 12.704) 16.477 6.470 ( -4.167 -5.348 -15.609) 17.018 ======================= Grid point 267 (70/120) ======================= q-point: ( 0.53 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.311 ( -9.121 12.186 4.740) 15.942 3.571 ( 1.831 -7.095 1.130) 7.414 4.169 ( -1.894 5.908 7.207) 9.509 4.421 ( 14.732 -6.367 -1.283) 16.101 5.099 ( -5.122 4.661 5.180) 8.648 6.306 ( -6.176 -2.897 -11.965) 13.773 ======================= Grid point 278 (71/120) ======================= q-point: ( 0.27 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.603 ( 0.000 10.000 16.431) 19.235 1.802 ( 0.000 23.935 14.500) 27.985 3.405 ( 0.000 4.998 38.158) 38.483 4.905 ( -0.000 -16.222 0.935) 16.249 5.157 ( 0.000 1.018 2.138) 2.368 6.766 ( -0.000 5.807 -24.334) 25.017 ======================= Grid point 279 (72/120) ======================= q-point: ( 0.33 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.961 ( -6.009 12.551 13.831) 19.620 2.309 ( -6.986 25.582 13.169) 29.609 3.906 ( -2.509 5.385 32.440) 32.979 4.697 ( 1.190 -16.754 -0.773) 16.814 5.150 ( 7.573 1.294 2.179) 7.986 6.567 ( -4.568 4.147 -23.914) 24.697 ======================= Grid point 280 (73/120) ======================= q-point: ( 0.40 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.354 ( -8.428 13.998 10.857) 19.618 2.867 ( -10.609 22.858 13.572) 28.622 4.316 ( -2.164 -0.637 15.512) 15.675 4.509 ( -0.262 -8.428 6.549) 10.677 5.064 ( 12.379 0.451 1.761) 12.512 6.395 ( -6.815 1.184 -22.006) 23.068 ======================= Grid point 281 (74/120) ======================= q-point: ( 0.47 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.745 ( -9.363 14.467 8.181) 19.076 3.404 ( -10.511 16.261 14.745) 24.337 4.182 ( 2.265 -9.665 -6.552) 11.894 4.774 ( -3.572 2.151 15.742) 16.285 4.922 ( 12.900 0.214 3.093) 13.267 6.230 ( -6.866 -1.077 -19.504) 20.705 ======================= Grid point 282 (75/120) ======================= q-point: ( 0.53 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.108 ( -8.970 13.814 5.723) 17.437 3.703 ( 0.482 -6.782 3.311) 7.563 4.106 ( -5.670 8.821 3.677) 11.112 4.665 ( 14.039 -6.610 -0.242) 15.519 5.080 ( -2.935 3.636 9.332) 10.437 6.080 ( -6.852 -0.976 -16.147) 17.568 ======================= Grid point 283 (76/120) ======================= q-point: (-0.40 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.378 ( -2.993 1.234 -0.375) 3.259 3.501 ( 3.571 -2.166 -3.647) 5.544 4.345 ( 5.258 -7.425 -0.420) 9.108 4.493 ( 0.235 6.655 12.762) 14.395 5.152 ( 3.139 -2.040 0.187) 3.748 6.025 ( -10.466 3.198 -11.406) 15.807 ======================= Grid point 284 (77/120) ======================= q-point: (-0.33 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.092 ( 8.580 -14.173 -8.578) 18.657 3.583 ( 4.398 2.867 -0.489) 5.273 4.127 ( 2.185 -6.758 -1.623) 7.285 4.759 ( 1.271 3.526 8.409) 9.207 5.006 ( 8.317 -5.839 2.757) 10.529 6.126 ( -15.359 7.106 -9.163) 19.244 ======================= Grid point 285 (78/120) ======================= q-point: (-0.27 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.702 ( 11.237 -14.594 -7.943) 20.058 3.350 ( 12.913 -15.773 -3.298) 20.649 4.160 ( -5.150 6.100 -0.263) 7.988 4.554 ( 18.651 -6.861 -6.161) 20.806 5.085 ( 1.268 -1.139 14.972) 15.068 6.316 ( -18.311 7.666 -7.918) 21.372 ======================= Grid point 286 (79/120) ======================= q-point: (-0.20 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.296 ( 13.641 -14.906 -5.411) 20.917 2.915 ( 13.316 -23.345 -2.600) 27.001 4.085 ( 23.334 -9.720 -3.837) 25.567 4.359 ( -1.574 10.773 -0.196) 10.890 5.190 ( 2.137 -1.965 8.580) 9.057 6.549 ( -19.509 5.925 -4.479) 20.875 ======================= Grid point 287 (80/120) ======================= q-point: (-0.13 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.908 ( 15.500 -14.757 -0.000) 21.402 2.439 ( 13.550 -26.602 0.000) 29.854 3.596 ( 31.570 -11.496 -0.000) 33.598 4.534 ( -2.434 13.134 -0.000) 13.358 5.191 ( 2.229 -1.851 -0.000) 2.898 6.810 ( -19.318 3.224 0.000) 19.585 ======================= Grid point 294 (81/120) ======================= q-point: ( 0.33 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.957 ( 0.000 9.379 13.232) 16.219 2.123 ( 0.000 21.512 12.287) 24.774 4.235 ( 0.000 1.833 31.053) 31.107 4.912 ( -0.000 -18.207 -0.779) 18.224 5.210 ( 0.000 1.082 2.244) 2.491 6.143 ( -0.000 9.697 -26.892) 28.587 ======================= Grid point 295 (82/120) ======================= q-point: ( 0.40 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.255 ( -3.619 12.276 10.771) 16.727 2.597 ( -9.168 24.633 10.878) 28.446 4.532 ( 1.142 -8.396 10.493) 13.487 4.713 ( 0.334 -7.981 10.552) 13.235 5.199 ( 8.043 1.182 1.836) 8.334 5.989 ( -6.736 6.813 -23.209) 25.109 ======================= Grid point 296 (83/120) ======================= q-point: ( 0.47 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.582 ( -5.952 13.821 8.154) 17.115 3.159 ( -14.274 23.474 10.752) 29.502 4.290 ( 4.087 -14.494 -7.380) 16.770 4.939 ( -1.111 -0.004 17.937) 17.972 5.100 ( 11.730 -0.004 1.714) 11.854 5.890 ( -8.629 2.821 -18.985) 21.044 ======================= Grid point 297 (84/120) ======================= q-point: ( 0.53 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.912 ( -7.325 14.128 5.814) 16.943 3.712 ( -13.323 14.199 10.524) 22.133 3.996 ( 2.567 -6.380 -8.541) 10.965 4.893 ( 12.066 -5.672 -0.102) 13.333 5.169 ( 0.264 0.727 11.725) 11.750 5.803 ( -7.284 0.977 -15.153) 16.842 ======================= Grid point 298 (85/120) ======================= q-point: ( 0.60 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.221 ( -7.233 12.920 3.707) 15.264 3.617 ( 6.751 -12.226 -7.122) 15.677 4.291 ( -14.393 12.841 7.991) 20.878 4.662 ( 11.469 -6.480 0.532) 13.183 5.245 ( 2.969 -2.082 4.964) 6.147 5.742 ( -7.106 2.151 -11.726) 13.879 ======================= Grid point 299 (86/120) ======================= q-point: (-0.33 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.272 ( 7.957 -13.005 -5.531) 16.218 3.489 ( -3.628 10.813 0.812) 11.434 4.298 ( 4.885 -14.781 -2.138) 15.713 4.773 ( -2.244 9.923 7.367) 12.561 5.201 ( 5.033 -3.820 6.372) 8.973 5.756 ( -10.898 5.660 -11.563) 16.867 ======================= Grid point 300 (87/120) ======================= q-point: (-0.27 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.938 ( 10.846 -14.050 -3.640) 18.118 3.565 ( 4.574 -2.894 -0.637) 5.450 4.097 ( -0.993 -6.271 -0.702) 6.388 4.757 ( 13.765 -2.101 -1.978) 14.065 5.279 ( 1.211 -1.681 11.856) 12.036 5.888 ( -17.983 9.842 -9.105) 22.431 ======================= Grid point 301 (88/120) ======================= q-point: (-0.20 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.602 ( 12.731 -14.796 0.000) 19.519 3.307 ( 11.051 -19.243 0.000) 22.190 4.155 ( -4.543 6.065 -0.000) 7.578 4.478 ( 20.674 -5.599 -0.000) 21.418 5.300 ( 2.453 -2.492 0.000) 3.497 6.188 ( -20.453 9.101 0.000) 22.386 ======================= Grid point 310 (89/120) ======================= q-point: ( 0.40 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.229 ( 0.000 9.158 9.517) 13.208 2.380 ( 0.000 20.417 9.171) 22.382 4.734 ( -0.000 -14.410 -3.516) 14.833 4.947 ( 0.000 -4.009 16.043) 16.536 5.260 ( 0.000 1.138 1.961) 2.267 5.575 ( -0.000 10.827 -18.034) 21.034 ======================= Grid point 311 (90/120) ======================= q-point: ( 0.47 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.470 ( -2.247 12.131 7.277) 14.324 2.820 ( -10.803 24.452 7.699) 27.819 4.403 ( 3.347 -14.553 -12.164) 19.260 5.147 ( 0.500 -1.363 15.044) 15.114 5.236 ( 7.944 0.882 2.230) 8.298 5.546 ( -8.125 4.660 -12.277) 15.441 ======================= Grid point 312 (91/120) ======================= q-point: ( 0.53 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.739 ( -4.682 13.607 5.042) 15.248 3.371 ( -16.959 24.510 6.919) 30.598 4.059 ( 4.681 -11.595 -11.002) 16.656 5.077 ( 9.207 -4.657 -0.842) 10.352 5.316 ( 0.887 -0.871 9.991) 10.068 5.555 ( -6.435 1.997 -7.928) 10.405 ======================= Grid point 313 (92/120) ======================= q-point: ( 0.60 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.019 ( -6.330 13.841 3.055) 15.523 3.745 ( 5.452 -10.759 -7.003) 13.947 3.953 ( -19.079 21.535 5.103) 29.220 4.873 ( 9.151 -8.428 -1.182) 12.497 5.363 ( 2.012 -1.836 3.771) 4.651 5.555 ( -3.271 0.817 -4.897) 5.945 ======================= Grid point 314 (93/120) ======================= q-point: (-0.33 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.283 ( -6.409 12.777 1.466) 14.369 3.468 ( 7.536 -11.135 -4.017) 14.033 4.401 ( -12.452 1.582 1.577) 12.651 4.698 ( 4.308 2.899 1.648) 5.447 5.347 ( 2.207 -1.648 3.999) 4.856 5.525 ( -1.774 0.104 -6.535) 6.772 ======================= Grid point 315 (94/120) ======================= q-point: (-0.27 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.198 ( 9.422 -12.750 0.000) 15.854 3.500 ( -4.102 10.123 -0.000) 10.923 4.270 ( 3.221 -16.768 0.000) 17.075 4.840 ( 3.639 7.354 -0.000) 8.205 5.420 ( 2.245 -2.714 0.000) 3.523 5.497 ( -12.627 7.902 0.000) 14.895 ======================= Grid point 326 (95/120) ======================= q-point: ( 0.47 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.410 ( 0.000 9.088 5.683) 10.718 2.556 ( 0.000 20.107 5.617) 20.877 4.386 ( -0.000 -9.250 -18.315) 20.518 5.290 ( 0.000 -0.612 1.172) 1.323 5.300 ( 0.000 1.178 1.335) 1.780 5.397 ( 0.000 1.296 8.465) 8.564 ======================= Grid point 327 (96/120) ======================= q-point: ( 0.53 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.600 ( -1.601 12.064 3.650) 12.705 2.960 ( -11.800 24.636 3.977) 27.604 4.082 ( 2.479 -8.234 -12.218) 14.941 5.201 ( 5.034 -4.197 -1.480) 6.719 5.356 ( -2.935 1.162 -0.696) 3.233 5.508 ( -0.266 -0.691 7.388) 7.425 ======================= Grid point 328 (97/120) ======================= q-point: ( 0.60 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.820 ( -4.173 13.506 1.707) 14.239 3.483 ( -18.403 25.242 2.390) 31.330 3.841 ( 4.013 -8.237 -5.625) 10.752 5.048 ( 5.625 -8.212 -0.976) 10.001 5.378 ( -0.707 0.980 -1.114) 1.643 5.554 ( 0.669 -1.698 3.012) 3.522 ======================= Grid point 329 (98/120) ======================= q-point: (-0.33 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.055 ( -6.034 13.795 -0.000) 15.057 3.646 ( 5.759 -9.539 0.000) 11.143 4.021 ( -20.791 21.715 -0.000) 30.063 4.856 ( 7.012 -9.815 0.000) 12.063 5.378 ( 0.650 0.472 -0.000) 0.804 5.529 ( 1.595 -2.438 0.000) 2.913 ======================= Grid point 342 (99/120) ======================= q-point: ( 0.53 0.47 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.500 ( 0.000 9.070 1.884) 9.263 2.646 ( -0.000 20.092 1.890) 20.181 4.042 ( -0.000 -4.432 -8.313) 9.421 5.264 ( 0.000 -3.757 -0.587) 3.802 5.322 ( -0.000 1.200 0.473) 1.289 5.598 ( -0.000 -1.055 4.661) 4.779 ======================= Grid point 343 (100/120) ======================= q-point: (-0.40 -0.53 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.644 ( -1.421 12.046 -0.000) 12.129 3.007 ( -12.143 24.751 -0.000) 27.569 3.922 ( 1.952 -5.862 0.000) 6.179 5.180 ( 2.739 -6.550 0.000) 7.100 5.347 ( -0.715 1.516 -0.000) 1.676 5.605 ( 0.584 -1.683 0.000) 1.781 ======================= Grid point 523 (101/120) ======================= q-point: ( 0.40 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.249 ( 0.000 14.280 12.895) 19.240 2.730 ( 0.000 26.994 11.147) 29.205 4.283 ( 0.000 0.659 21.847) 21.856 4.510 ( -0.000 -12.477 3.057) 12.846 5.247 ( 0.000 1.964 2.331) 3.048 6.285 ( -0.000 1.223 -23.817) 23.849 ======================= Grid point 524 (102/120) ======================= q-point: ( 0.47 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.588 ( -3.468 14.946 10.703) 18.707 3.199 ( -5.219 23.660 10.673) 26.475 4.215 ( 0.601 -12.567 -4.576) 13.388 4.699 ( -1.698 2.198 20.909) 21.092 5.236 ( 9.872 1.819 1.606) 10.166 6.043 ( -6.773 -2.413 -21.809) 22.964 ======================= Grid point 525 (103/120) ======================= q-point: ( 0.53 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.933 ( -5.365 15.013 8.107) 17.886 3.614 ( -5.890 8.499 8.868) 13.622 4.037 ( -0.716 -1.001 -5.098) 5.244 4.916 ( 2.576 -2.706 9.061) 9.801 5.127 ( 10.779 2.186 3.940) 11.683 5.877 ( -10.099 -3.571 -17.044) 20.130 ======================= Grid point 526 (104/120) ======================= q-point: ( 0.60 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.254 ( -5.459 13.521 5.150) 15.464 3.581 ( 1.902 -12.478 -3.534) 13.108 4.237 ( -7.568 13.626 5.039) 16.380 4.729 ( 12.530 -8.237 -1.911) 15.116 5.198 ( 1.773 1.698 6.726) 7.160 5.789 ( -9.613 -1.671 -12.022) 15.483 ======================= Grid point 539 (105/120) ======================= q-point: ( 0.47 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.516 ( 0.000 14.131 9.413) 16.979 2.969 ( 0.000 26.716 8.786) 28.124 4.336 ( -0.000 -16.434 -6.465) 17.660 4.924 ( 0.000 0.082 19.880) 19.880 5.299 ( 0.000 2.063 2.031) 2.895 5.734 ( -0.000 2.264 -20.882) 21.005 ======================= Grid point 540 (106/120) ======================= q-point: ( 0.53 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.802 ( -2.022 14.975 7.239) 16.755 3.423 ( -7.704 23.627 8.002) 26.108 4.059 ( 1.491 -12.830 -8.303) 15.355 5.097 ( 2.387 -3.407 9.290) 10.179 5.267 ( 9.410 1.573 2.428) 9.845 5.592 ( -9.691 -0.619 -13.576) 16.691 ======================= Grid point 541 (107/120) ======================= q-point: ( 0.60 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.088 ( -3.664 14.979 4.951) 16.196 3.706 ( 0.079 -10.474 -2.494) 10.767 3.976 ( -9.363 17.616 1.451) 20.003 4.925 ( 9.670 -8.535 -4.697) 13.727 5.304 ( 2.556 0.048 7.487) 7.912 5.575 ( -7.209 -0.004 -7.443) 10.362 ======================= Grid point 542 (108/120) ======================= q-point: (-0.33 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.343 ( -2.387 8.568 2.461) 9.228 3.470 ( 2.859 -7.631 -4.740) 9.427 4.281 ( -6.921 -0.415 -1.231) 7.042 4.736 ( 1.509 2.108 2.416) 3.544 5.322 ( 4.523 -1.380 4.040) 6.220 5.568 ( -5.157 0.424 -6.756) 8.510 ======================= Grid point 543 (109/120) ======================= q-point: (-0.27 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.154 ( 7.262 -14.155 -2.404) 16.090 3.595 ( -1.608 10.833 -0.218) 10.954 4.100 ( 0.703 -17.187 -3.137) 17.486 4.949 ( -0.772 9.735 4.438) 10.727 5.306 ( 2.607 -1.724 8.326) 8.894 5.550 ( -7.926 1.980 -10.584) 13.370 ======================= Grid point 544 (110/120) ======================= q-point: (-0.20 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.867 ( 9.389 -14.774 0.000) 17.505 3.529 ( 7.796 -15.398 0.000) 17.259 4.033 ( -5.847 4.983 0.000) 7.682 4.921 ( 15.144 0.890 -0.000) 15.170 5.356 ( 2.132 -2.616 0.000) 3.374 5.684 ( -20.191 6.008 0.000) 21.066 ======================= Grid point 555 (111/120) ======================= q-point: ( 0.53 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.695 ( 0.000 14.101 5.660) 15.195 3.142 ( -0.000 26.835 5.659) 27.426 4.115 ( -0.000 -12.713 -11.140) 16.903 5.232 ( 0.000 -4.513 -0.796) 4.583 5.340 ( -0.000 2.136 1.380) 2.543 5.421 ( -0.000 0.258 1.648) 1.668 ======================= Grid point 556 (112/120) ======================= q-point: ( 0.60 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.932 ( -1.239 14.990 3.641) 15.476 3.572 ( -9.385 24.137 4.397) 26.268 3.848 ( 1.831 -10.243 -8.171) 13.230 5.048 ( 4.673 -8.962 -6.157) 11.835 5.384 ( -0.131 1.305 1.553) 2.033 5.489 ( -1.708 -0.849 3.837) 4.285 ======================= Grid point 557 (113/120) ======================= q-point: ( 0.67 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.168 ( -2.989 15.065 1.739) 15.456 3.601 ( 3.630 -11.652 -3.525) 12.703 4.034 ( -14.140 18.262 1.753) 23.163 4.817 ( 4.018 -9.741 -2.878) 10.923 5.400 ( 1.810 0.863 0.804) 2.160 5.510 ( -0.077 -1.851 0.451) 1.906 ======================= Grid point 558 (114/120) ======================= q-point: (-0.27 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.379 ( 5.709 -12.798 0.000) 14.013 3.399 ( -3.952 14.532 -0.000) 15.060 4.253 ( -5.334 -8.661 0.000) 10.172 4.778 ( -5.210 8.978 -0.000) 10.380 5.392 ( 1.859 0.698 -0.000) 1.986 5.466 ( 1.522 -2.811 0.000) 3.197 ======================= Grid point 571 (115/120) ======================= q-point: ( 0.60 0.47 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.785 ( 0.000 14.103 1.881) 14.228 3.234 ( -0.000 27.048 1.952) 27.118 3.889 ( -0.000 -8.377 -5.899) 10.246 5.121 ( 0.000 -8.443 -2.949) 8.943 5.363 ( -0.000 2.175 0.488) 2.229 5.562 ( -0.000 -1.917 3.974) 4.413 ======================= Grid point 572 (116/120) ======================= q-point: (-0.33 -0.53 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.975 ( -1.018 15.007 -0.000) 15.041 3.626 ( -10.084 25.322 -0.000) 27.256 3.738 ( 1.926 -9.582 0.000) 9.774 4.967 ( 2.346 -11.154 0.000) 11.398 5.392 ( 0.328 2.201 -0.000) 2.225 5.555 ( 0.564 -2.484 0.000) 2.547 ======================= Grid point 785 (117/120) ======================= q-point: ( 0.60 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.046 ( 0.000 14.798 5.672) 15.848 3.666 ( -0.000 3.152 2.859) 4.255 3.889 ( -0.000 6.715 -5.088) 8.425 5.057 ( 0.000 -10.422 -7.160) 12.645 5.399 ( 0.000 2.708 1.446) 3.070 5.411 ( -0.000 -0.819 1.680) 1.869 ======================= Grid point 786 (118/120) ======================= q-point: ( 0.67 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.284 ( -1.531 14.045 3.695) 14.604 3.522 ( 0.996 -13.597 -3.604) 14.101 4.104 ( -5.029 14.152 -0.632) 15.032 4.798 ( 2.051 -9.651 -6.894) 12.036 5.410 ( 3.039 0.413 3.932) 4.987 5.479 ( -2.960 0.377 -0.146) 2.987 ======================= Grid point 801 (119/120) ======================= q-point: ( 0.67 0.47 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.137 ( 0.000 14.819 1.889) 14.939 3.642 ( -0.000 -11.294 -2.578) 11.584 3.849 ( -0.000 21.689 0.476) 21.694 4.867 ( 0.000 -12.125 -4.875) 13.068 5.423 ( -0.000 2.758 0.511) 2.805 5.510 ( -0.000 -2.442 2.924) 3.810 ======================= Grid point 802 (120/120) ======================= q-point: (-0.27 0.47 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.330 ( -1.576 14.348 -0.000) 14.434 3.469 ( 1.905 -12.830 0.000) 12.971 4.089 ( -5.295 8.120 -0.000) 9.694 4.715 ( -0.663 -5.337 0.000) 5.378 5.449 ( 1.650 2.540 -0.000) 3.029 5.491 ( 0.538 -2.864 0.000) 2.914 =================== 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 10.0 536.732 536.732 536.732 -0.000 0.000 0.000 3/20250 20.0 213.617 213.617 213.617 -0.000 -0.000 0.000 3/20250 30.0 101.125 101.125 101.125 -0.000 -0.000 0.000 3/20250 40.0 61.595 61.595 61.595 -0.000 -0.000 0.000 3/20250 50.0 44.751 44.751 44.751 -0.000 -0.000 0.000 3/20250 60.0 35.734 35.734 35.734 -0.000 -0.000 0.000 3/20250 70.0 30.076 30.076 30.076 -0.000 -0.000 0.000 3/20250 80.0 26.139 26.139 26.139 -0.000 -0.000 0.000 3/20250 90.0 23.205 23.205 23.205 -0.000 -0.000 0.000 3/20250 100.0 20.913 20.913 20.913 -0.000 -0.000 0.000 3/20250 110.0 19.061 19.061 19.061 -0.000 -0.000 0.000 3/20250 120.0 17.527 17.527 17.527 -0.000 -0.000 0.000 3/20250 130.0 16.232 16.232 16.232 -0.000 -0.000 0.000 3/20250 140.0 15.122 15.122 15.122 -0.000 -0.000 0.000 3/20250 150.0 14.158 14.158 14.158 -0.000 -0.000 0.000 3/20250 160.0 13.313 13.313 13.313 -0.000 -0.000 0.000 3/20250 170.0 12.564 12.564 12.564 -0.000 -0.000 0.000 3/20250 180.0 11.897 11.897 11.897 -0.000 -0.000 0.000 3/20250 190.0 11.298 11.298 11.298 -0.000 -0.000 0.000 3/20250 200.0 10.758 10.758 10.758 -0.000 -0.000 0.000 3/20250 210.0 10.267 10.267 10.267 -0.000 -0.000 0.000 3/20250 220.0 9.820 9.820 9.820 -0.000 -0.000 0.000 3/20250 230.0 9.410 9.410 9.410 -0.000 -0.000 0.000 3/20250 240.0 9.033 9.033 9.033 -0.000 -0.000 0.000 3/20250 250.0 8.686 8.686 8.686 -0.000 -0.000 0.000 3/20250 260.0 8.364 8.364 8.364 -0.000 -0.000 0.000 3/20250 270.0 8.066 8.066 8.066 -0.000 -0.000 0.000 3/20250 280.0 7.788 7.788 7.788 -0.000 -0.000 0.000 3/20250 290.0 7.529 7.529 7.529 -0.000 -0.000 0.000 3/20250 300.0 7.286 7.286 7.286 -0.000 -0.000 0.000 3/20250 310.0 7.059 7.059 7.059 -0.000 -0.000 0.000 3/20250 320.0 6.846 6.846 6.846 -0.000 -0.000 0.000 3/20250 330.0 6.645 6.645 6.645 -0.000 -0.000 0.000 3/20250 340.0 6.456 6.456 6.456 -0.000 -0.000 0.000 3/20250 350.0 6.277 6.277 6.277 -0.000 -0.000 0.000 3/20250 360.0 6.108 6.108 6.108 -0.000 -0.000 0.000 3/20250 370.0 5.947 5.947 5.947 -0.000 -0.000 0.000 3/20250 380.0 5.795 5.795 5.795 -0.000 -0.000 0.000 3/20250 390.0 5.651 5.651 5.651 -0.000 -0.000 0.000 3/20250 400.0 5.513 5.513 5.513 -0.000 -0.000 0.000 3/20250 410.0 5.383 5.383 5.383 -0.000 -0.000 0.000 3/20250 420.0 5.258 5.258 5.258 -0.000 -0.000 0.000 3/20250 430.0 5.139 5.139 5.139 -0.000 -0.000 0.000 3/20250 440.0 5.025 5.025 5.025 -0.000 -0.000 0.000 3/20250 450.0 4.916 4.916 4.916 -0.000 -0.000 0.000 3/20250 460.0 4.812 4.812 4.812 -0.000 -0.000 0.000 3/20250 470.0 4.712 4.712 4.712 -0.000 -0.000 0.000 3/20250 480.0 4.616 4.616 4.616 -0.000 -0.000 0.000 3/20250 490.0 4.524 4.524 4.524 -0.000 -0.000 0.000 3/20250 500.0 4.435 4.435 4.435 -0.000 -0.000 0.000 3/20250 510.0 4.350 4.350 4.350 -0.000 -0.000 0.000 3/20250 520.0 4.269 4.269 4.269 -0.000 -0.000 0.000 3/20250 530.0 4.190 4.190 4.190 -0.000 -0.000 0.000 3/20250 540.0 4.114 4.114 4.114 -0.000 -0.000 0.000 3/20250 550.0 4.041 4.041 4.041 -0.000 -0.000 0.000 3/20250 560.0 3.970 3.970 3.970 -0.000 -0.000 0.000 3/20250 570.0 3.902 3.902 3.902 -0.000 -0.000 0.000 3/20250 580.0 3.836 3.836 3.836 -0.000 -0.000 0.000 3/20250 590.0 3.772 3.772 3.772 -0.000 -0.000 0.000 3/20250 600.0 3.710 3.710 3.710 -0.000 -0.000 0.000 3/20250 610.0 3.651 3.651 3.651 -0.000 -0.000 0.000 3/20250 620.0 3.593 3.593 3.593 -0.000 -0.000 0.000 3/20250 630.0 3.537 3.537 3.537 -0.000 -0.000 0.000 3/20250 640.0 3.483 3.483 3.483 -0.000 -0.000 0.000 3/20250 650.0 3.430 3.430 3.430 -0.000 -0.000 0.000 3/20250 660.0 3.379 3.379 3.379 -0.000 -0.000 0.000 3/20250 670.0 3.330 3.330 3.330 -0.000 -0.000 0.000 3/20250 680.0 3.281 3.281 3.281 -0.000 -0.000 0.000 3/20250 690.0 3.235 3.235 3.235 -0.000 -0.000 0.000 3/20250 700.0 3.189 3.189 3.189 -0.000 -0.000 0.000 3/20250 710.0 3.145 3.145 3.145 -0.000 -0.000 0.000 3/20250 720.0 3.102 3.102 3.102 -0.000 -0.000 0.000 3/20250 730.0 3.060 3.060 3.060 -0.000 -0.000 0.000 3/20250 740.0 3.020 3.020 3.020 -0.000 -0.000 0.000 3/20250 750.0 2.980 2.980 2.980 -0.000 -0.000 0.000 3/20250 760.0 2.941 2.941 2.941 -0.000 -0.000 0.000 3/20250 770.0 2.904 2.904 2.904 -0.000 -0.000 0.000 3/20250 780.0 2.867 2.867 2.867 -0.000 -0.000 0.000 3/20250 790.0 2.831 2.831 2.831 -0.000 -0.000 0.000 3/20250 800.0 2.797 2.797 2.797 -0.000 -0.000 0.000 3/20250 810.0 2.763 2.763 2.763 -0.000 -0.000 0.000 3/20250 820.0 2.729 2.729 2.729 -0.000 -0.000 0.000 3/20250 830.0 2.697 2.697 2.697 -0.000 -0.000 0.000 3/20250 840.0 2.665 2.665 2.665 -0.000 -0.000 0.000 3/20250 850.0 2.634 2.634 2.634 -0.000 -0.000 0.000 3/20250 860.0 2.604 2.604 2.604 -0.000 -0.000 0.000 3/20250 870.0 2.575 2.575 2.575 -0.000 -0.000 0.000 3/20250 880.0 2.546 2.546 2.546 -0.000 -0.000 0.000 3/20250 890.0 2.518 2.518 2.518 -0.000 -0.000 0.000 3/20250 900.0 2.490 2.490 2.490 -0.000 -0.000 0.000 3/20250 910.0 2.463 2.463 2.463 -0.000 -0.000 0.000 3/20250 920.0 2.437 2.437 2.437 -0.000 -0.000 0.000 3/20250 930.0 2.411 2.411 2.411 -0.000 -0.000 0.000 3/20250 940.0 2.385 2.385 2.385 -0.000 -0.000 0.000 3/20250 950.0 2.361 2.361 2.361 -0.000 -0.000 0.000 3/20250 960.0 2.336 2.336 2.336 -0.000 -0.000 0.000 3/20250 970.0 2.313 2.313 2.313 -0.000 -0.000 0.000 3/20250 980.0 2.289 2.289 2.289 -0.000 -0.000 0.000 3/20250 990.0 2.266 2.266 2.266 -0.000 -0.000 0.000 3/20250 1000.0 2.244 2.244 2.244 -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 2026-01-08 05:11:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|