----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:21:04]------------------------- 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 3.146038785000000 3.146038785000000 b 3.146038785000000 0.000000000000000 3.146038785000000 c 3.146038785000000 3.146038785000000 0.000000000000000 Atomic positions (fractional): *1 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 *2 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.292077569999999 0.000000000000000 0.000000000000000 b 0.000000000000000 6.292077569999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.292077569999999 Atomic positions (fractional): *1 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 > 1 2 Cl 0.00000000000000 0.50000000000000 0.50000000000000 35.453 > 1 3 Cl 0.50000000000000 0.00000000000000 0.50000000000000 35.453 > 1 4 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 > 1 *5 K 0.50000000000000 0.00000000000000 0.00000000000000 39.098 > 2 6 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 > 2 7 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 2 8 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 2 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.584155139999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.584155139999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.584155139999998 Atomic positions (fractional): *1 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 > 1 2 Cl 0.50000000000000 0.00000000000000 0.00000000000000 35.453 > 1 3 Cl 0.00000000000000 0.50000000000000 0.00000000000000 35.453 > 1 4 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 > 1 5 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 > 1 6 Cl 0.50000000000000 0.00000000000000 0.50000000000000 35.453 > 1 7 Cl 0.00000000000000 0.50000000000000 0.50000000000000 35.453 > 1 8 Cl 0.50000000000000 0.50000000000000 0.50000000000000 35.453 > 1 9 Cl 0.00000000000000 0.25000000000000 0.25000000000000 35.453 > 1 10 Cl 0.50000000000000 0.25000000000000 0.25000000000000 35.453 > 1 11 Cl 0.00000000000000 0.75000000000000 0.25000000000000 35.453 > 1 12 Cl 0.50000000000000 0.75000000000000 0.25000000000000 35.453 > 1 13 Cl 0.00000000000000 0.25000000000000 0.75000000000000 35.453 > 1 14 Cl 0.50000000000000 0.25000000000000 0.75000000000000 35.453 > 1 15 Cl 0.00000000000000 0.75000000000000 0.75000000000000 35.453 > 1 16 Cl 0.50000000000000 0.75000000000000 0.75000000000000 35.453 > 1 17 Cl 0.25000000000000 0.00000000000000 0.25000000000000 35.453 > 1 18 Cl 0.75000000000000 0.00000000000000 0.25000000000000 35.453 > 1 19 Cl 0.25000000000000 0.50000000000000 0.25000000000000 35.453 > 1 20 Cl 0.75000000000000 0.50000000000000 0.25000000000000 35.453 > 1 21 Cl 0.25000000000000 0.00000000000000 0.75000000000000 35.453 > 1 22 Cl 0.75000000000000 0.00000000000000 0.75000000000000 35.453 > 1 23 Cl 0.25000000000000 0.50000000000000 0.75000000000000 35.453 > 1 24 Cl 0.75000000000000 0.50000000000000 0.75000000000000 35.453 > 1 25 Cl 0.25000000000000 0.25000000000000 0.00000000000000 35.453 > 1 26 Cl 0.75000000000000 0.25000000000000 0.00000000000000 35.453 > 1 27 Cl 0.25000000000000 0.75000000000000 0.00000000000000 35.453 > 1 28 Cl 0.75000000000000 0.75000000000000 0.00000000000000 35.453 > 1 29 Cl 0.25000000000000 0.25000000000000 0.50000000000000 35.453 > 1 30 Cl 0.75000000000000 0.25000000000000 0.50000000000000 35.453 > 1 31 Cl 0.25000000000000 0.75000000000000 0.50000000000000 35.453 > 1 32 Cl 0.75000000000000 0.75000000000000 0.50000000000000 35.453 > 1 *33 K 0.25000000000000 0.00000000000000 0.00000000000000 39.098 > 2 34 K 0.75000000000000 0.00000000000000 0.00000000000000 39.098 > 2 35 K 0.25000000000000 0.50000000000000 0.00000000000000 39.098 > 2 36 K 0.75000000000000 0.50000000000000 0.00000000000000 39.098 > 2 37 K 0.25000000000000 0.00000000000000 0.50000000000000 39.098 > 2 38 K 0.75000000000000 0.00000000000000 0.50000000000000 39.098 > 2 39 K 0.25000000000000 0.50000000000000 0.50000000000000 39.098 > 2 40 K 0.75000000000000 0.50000000000000 0.50000000000000 39.098 > 2 41 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 > 2 42 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 > 2 43 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 > 2 44 K 0.75000000000000 0.75000000000000 0.25000000000000 39.098 > 2 45 K 0.25000000000000 0.25000000000000 0.75000000000000 39.098 > 2 46 K 0.75000000000000 0.25000000000000 0.75000000000000 39.098 > 2 47 K 0.25000000000000 0.75000000000000 0.75000000000000 39.098 > 2 48 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 > 2 49 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 2 50 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 > 2 51 K 0.00000000000000 0.50000000000000 0.25000000000000 39.098 > 2 52 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 2 53 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 2 54 K 0.50000000000000 0.00000000000000 0.75000000000000 39.098 > 2 55 K 0.00000000000000 0.50000000000000 0.75000000000000 39.098 > 2 56 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 2 57 K 0.00000000000000 0.25000000000000 0.00000000000000 39.098 > 2 58 K 0.50000000000000 0.25000000000000 0.00000000000000 39.098 > 2 59 K 0.00000000000000 0.75000000000000 0.00000000000000 39.098 > 2 60 K 0.50000000000000 0.75000000000000 0.00000000000000 39.098 > 2 61 K 0.00000000000000 0.25000000000000 0.50000000000000 39.098 > 2 62 K 0.50000000000000 0.25000000000000 0.50000000000000 39.098 > 2 63 K 0.00000000000000 0.75000000000000 0.50000000000000 39.098 > 2 64 K 0.50000000000000 0.75000000000000 0.50000000000000 39.098 > 2 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.3647109 0.0000000 0.0000000 0.0000000 2.3647109 0.0000000 0.0000000 0.0000000 2.3647109 -------------------------- Born effective charges -------------------------- 1 Cl -1.1281937 0.0000000 0.0000000 0.0000000 -1.1281937 0.0000000 0.0000000 0.0000000 -1.1281937 2 K 1.1281937 0.0000000 0.0000000 0.0000000 1.1281937 0.0000000 0.0000000 0.0000000 1.1281937 ---------------------------------------------------------------------------- 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: 37 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 28 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 5 Use standard eigh solver. Tree of FC basis block matrices: - (33, 31), data: False |-- (5, 5), 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: 37 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 28 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 5 Use standard eigh solver. Tree of FC basis block matrices: - (33, 31), data: False |-- (5, 5), 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 05:21:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:21:07]------------------------- 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 3.146038785000000 3.146038785000000 b 3.146038785000000 0.000000000000000 3.146038785000000 c 3.146038785000000 3.146038785000000 0.000000000000000 Atomic positions (fractional): 1 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 2 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.584155139999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.584155139999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.584155139999998 Atomic positions (fractional): 1 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 > 1 2 Cl 0.50000000000000 0.00000000000000 0.00000000000000 35.453 > 1 3 Cl 0.00000000000000 0.50000000000000 0.00000000000000 35.453 > 1 4 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 > 1 5 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 > 1 6 Cl 0.50000000000000 0.00000000000000 0.50000000000000 35.453 > 1 7 Cl 0.00000000000000 0.50000000000000 0.50000000000000 35.453 > 1 8 Cl 0.50000000000000 0.50000000000000 0.50000000000000 35.453 > 1 9 Cl 0.00000000000000 0.25000000000000 0.25000000000000 35.453 > 1 10 Cl 0.50000000000000 0.25000000000000 0.25000000000000 35.453 > 1 11 Cl 0.00000000000000 0.75000000000000 0.25000000000000 35.453 > 1 12 Cl 0.50000000000000 0.75000000000000 0.25000000000000 35.453 > 1 13 Cl 0.00000000000000 0.25000000000000 0.75000000000000 35.453 > 1 14 Cl 0.50000000000000 0.25000000000000 0.75000000000000 35.453 > 1 15 Cl 0.00000000000000 0.75000000000000 0.75000000000000 35.453 > 1 16 Cl 0.50000000000000 0.75000000000000 0.75000000000000 35.453 > 1 17 Cl 0.25000000000000 0.00000000000000 0.25000000000000 35.453 > 1 18 Cl 0.75000000000000 0.00000000000000 0.25000000000000 35.453 > 1 19 Cl 0.25000000000000 0.50000000000000 0.25000000000000 35.453 > 1 20 Cl 0.75000000000000 0.50000000000000 0.25000000000000 35.453 > 1 21 Cl 0.25000000000000 0.00000000000000 0.75000000000000 35.453 > 1 22 Cl 0.75000000000000 0.00000000000000 0.75000000000000 35.453 > 1 23 Cl 0.25000000000000 0.50000000000000 0.75000000000000 35.453 > 1 24 Cl 0.75000000000000 0.50000000000000 0.75000000000000 35.453 > 1 25 Cl 0.25000000000000 0.25000000000000 0.00000000000000 35.453 > 1 26 Cl 0.75000000000000 0.25000000000000 0.00000000000000 35.453 > 1 27 Cl 0.25000000000000 0.75000000000000 0.00000000000000 35.453 > 1 28 Cl 0.75000000000000 0.75000000000000 0.00000000000000 35.453 > 1 29 Cl 0.25000000000000 0.25000000000000 0.50000000000000 35.453 > 1 30 Cl 0.75000000000000 0.25000000000000 0.50000000000000 35.453 > 1 31 Cl 0.25000000000000 0.75000000000000 0.50000000000000 35.453 > 1 32 Cl 0.75000000000000 0.75000000000000 0.50000000000000 35.453 > 1 33 K 0.25000000000000 0.00000000000000 0.00000000000000 39.098 > 33 34 K 0.75000000000000 0.00000000000000 0.00000000000000 39.098 > 33 35 K 0.25000000000000 0.50000000000000 0.00000000000000 39.098 > 33 36 K 0.75000000000000 0.50000000000000 0.00000000000000 39.098 > 33 37 K 0.25000000000000 0.00000000000000 0.50000000000000 39.098 > 33 38 K 0.75000000000000 0.00000000000000 0.50000000000000 39.098 > 33 39 K 0.25000000000000 0.50000000000000 0.50000000000000 39.098 > 33 40 K 0.75000000000000 0.50000000000000 0.50000000000000 39.098 > 33 41 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 > 33 42 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 > 33 43 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 > 33 44 K 0.75000000000000 0.75000000000000 0.25000000000000 39.098 > 33 45 K 0.25000000000000 0.25000000000000 0.75000000000000 39.098 > 33 46 K 0.75000000000000 0.25000000000000 0.75000000000000 39.098 > 33 47 K 0.25000000000000 0.75000000000000 0.75000000000000 39.098 > 33 48 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 > 33 49 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 33 50 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 > 33 51 K 0.00000000000000 0.50000000000000 0.25000000000000 39.098 > 33 52 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 33 53 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 33 54 K 0.50000000000000 0.00000000000000 0.75000000000000 39.098 > 33 55 K 0.00000000000000 0.50000000000000 0.75000000000000 39.098 > 33 56 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 33 57 K 0.00000000000000 0.25000000000000 0.00000000000000 39.098 > 33 58 K 0.50000000000000 0.25000000000000 0.00000000000000 39.098 > 33 59 K 0.00000000000000 0.75000000000000 0.00000000000000 39.098 > 33 60 K 0.50000000000000 0.75000000000000 0.00000000000000 39.098 > 33 61 K 0.00000000000000 0.25000000000000 0.50000000000000 39.098 > 33 62 K 0.50000000000000 0.25000000000000 0.50000000000000 39.098 > 33 63 K 0.00000000000000 0.75000000000000 0.50000000000000 39.098 > 33 64 K 0.50000000000000 0.75000000000000 0.50000000000000 39.098 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.3647109 0.0000000 0.0000000 0.0000000 2.3647109 0.0000000 0.0000000 0.0000000 2.3647109 -------------------------- Born effective charges -------------------------- 1 Cl -1.1281937 0.0000000 0.0000000 0.0000000 -1.1281937 0.0000000 0.0000000 0.0000000 -1.1281937 2 K 1.1281937 0.0000000 0.0000000 0.0000000 1.1281937 0.0000000 0.0000000 0.0000000 1.1281937 ---------------------------------------------------------------------------- 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 (xxy) -0.00000001 (xxy) -0.00000001 (xyx) 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 05:21:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:21:08]------------------------- 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 3.146038785000000 3.146038785000000 b 3.146038785000000 0.000000000000000 3.146038785000000 c 3.146038785000000 3.146038785000000 0.000000000000000 Atomic positions (fractional): 1 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 2 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.584155139999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.584155139999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.584155139999998 Atomic positions (fractional): 1 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 > 1 2 Cl 0.50000000000000 0.00000000000000 0.00000000000000 35.453 > 1 3 Cl 0.00000000000000 0.50000000000000 0.00000000000000 35.453 > 1 4 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 > 1 5 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 > 1 6 Cl 0.50000000000000 0.00000000000000 0.50000000000000 35.453 > 1 7 Cl 0.00000000000000 0.50000000000000 0.50000000000000 35.453 > 1 8 Cl 0.50000000000000 0.50000000000000 0.50000000000000 35.453 > 1 9 Cl 0.00000000000000 0.25000000000000 0.25000000000000 35.453 > 1 10 Cl 0.50000000000000 0.25000000000000 0.25000000000000 35.453 > 1 11 Cl 0.00000000000000 0.75000000000000 0.25000000000000 35.453 > 1 12 Cl 0.50000000000000 0.75000000000000 0.25000000000000 35.453 > 1 13 Cl 0.00000000000000 0.25000000000000 0.75000000000000 35.453 > 1 14 Cl 0.50000000000000 0.25000000000000 0.75000000000000 35.453 > 1 15 Cl 0.00000000000000 0.75000000000000 0.75000000000000 35.453 > 1 16 Cl 0.50000000000000 0.75000000000000 0.75000000000000 35.453 > 1 17 Cl 0.25000000000000 0.00000000000000 0.25000000000000 35.453 > 1 18 Cl 0.75000000000000 0.00000000000000 0.25000000000000 35.453 > 1 19 Cl 0.25000000000000 0.50000000000000 0.25000000000000 35.453 > 1 20 Cl 0.75000000000000 0.50000000000000 0.25000000000000 35.453 > 1 21 Cl 0.25000000000000 0.00000000000000 0.75000000000000 35.453 > 1 22 Cl 0.75000000000000 0.00000000000000 0.75000000000000 35.453 > 1 23 Cl 0.25000000000000 0.50000000000000 0.75000000000000 35.453 > 1 24 Cl 0.75000000000000 0.50000000000000 0.75000000000000 35.453 > 1 25 Cl 0.25000000000000 0.25000000000000 0.00000000000000 35.453 > 1 26 Cl 0.75000000000000 0.25000000000000 0.00000000000000 35.453 > 1 27 Cl 0.25000000000000 0.75000000000000 0.00000000000000 35.453 > 1 28 Cl 0.75000000000000 0.75000000000000 0.00000000000000 35.453 > 1 29 Cl 0.25000000000000 0.25000000000000 0.50000000000000 35.453 > 1 30 Cl 0.75000000000000 0.25000000000000 0.50000000000000 35.453 > 1 31 Cl 0.25000000000000 0.75000000000000 0.50000000000000 35.453 > 1 32 Cl 0.75000000000000 0.75000000000000 0.50000000000000 35.453 > 1 33 K 0.25000000000000 0.00000000000000 0.00000000000000 39.098 > 33 34 K 0.75000000000000 0.00000000000000 0.00000000000000 39.098 > 33 35 K 0.25000000000000 0.50000000000000 0.00000000000000 39.098 > 33 36 K 0.75000000000000 0.50000000000000 0.00000000000000 39.098 > 33 37 K 0.25000000000000 0.00000000000000 0.50000000000000 39.098 > 33 38 K 0.75000000000000 0.00000000000000 0.50000000000000 39.098 > 33 39 K 0.25000000000000 0.50000000000000 0.50000000000000 39.098 > 33 40 K 0.75000000000000 0.50000000000000 0.50000000000000 39.098 > 33 41 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 > 33 42 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 > 33 43 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 > 33 44 K 0.75000000000000 0.75000000000000 0.25000000000000 39.098 > 33 45 K 0.25000000000000 0.25000000000000 0.75000000000000 39.098 > 33 46 K 0.75000000000000 0.25000000000000 0.75000000000000 39.098 > 33 47 K 0.25000000000000 0.75000000000000 0.75000000000000 39.098 > 33 48 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 > 33 49 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 33 50 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 > 33 51 K 0.00000000000000 0.50000000000000 0.25000000000000 39.098 > 33 52 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 33 53 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 33 54 K 0.50000000000000 0.00000000000000 0.75000000000000 39.098 > 33 55 K 0.00000000000000 0.50000000000000 0.75000000000000 39.098 > 33 56 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 33 57 K 0.00000000000000 0.25000000000000 0.00000000000000 39.098 > 33 58 K 0.50000000000000 0.25000000000000 0.00000000000000 39.098 > 33 59 K 0.00000000000000 0.75000000000000 0.00000000000000 39.098 > 33 60 K 0.50000000000000 0.75000000000000 0.00000000000000 39.098 > 33 61 K 0.00000000000000 0.25000000000000 0.50000000000000 39.098 > 33 62 K 0.50000000000000 0.25000000000000 0.50000000000000 39.098 > 33 63 K 0.00000000000000 0.75000000000000 0.50000000000000 39.098 > 33 64 K 0.50000000000000 0.75000000000000 0.50000000000000 39.098 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.3647109 0.0000000 0.0000000 0.0000000 2.3647109 0.0000000 0.0000000 0.0000000 2.3647109 -------------------------- Born effective charges -------------------------- 1 Cl -1.1281937 0.0000000 0.0000000 0.0000000 -1.1281937 0.0000000 0.0000000 0.0000000 -1.1281937 2 K 1.1281937 0.0000000 0.0000000 0.0000000 1.1281937 0.0000000 0.0000000 0.0000000 1.1281937 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (xxy) -0.00000001 (xxy) -0.00000001 (xyx) 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 ... [ 14 14 14 ] 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: 1.05, Number of G-points: 307, Lambda: 0.17 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/104) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 104 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 4.162 ( 0.000 0.000 0.000) 0.000 4.162 ( 0.000 0.000 0.000) 0.000 4.162 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/104) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.519 ( -15.125 15.125 15.125) 26.197 0.519 ( -15.125 15.125 15.125) 26.197 0.737 ( -21.540 21.540 21.540) 37.309 4.136 ( 1.497 -1.497 -1.497) 2.593 4.136 ( 1.497 -1.497 -1.497) 2.593 6.113 ( 2.402 -2.402 -2.402) 4.160 ======================= Grid point 2 (3/104) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( -14.671 14.671 14.671) 25.411 1.027 ( -14.671 14.671 14.671) 25.411 1.463 ( -21.031 21.031 21.031) 36.428 4.063 ( 2.696 -2.696 -2.696) 4.670 4.063 ( 2.696 -2.696 -2.696) 4.670 5.995 ( 4.497 -4.497 -4.497) 7.788 ======================= Grid point 3 (4/104) ======================= q-point: ( 0.21 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.515 ( -13.960 13.960 13.960) 24.180 1.515 ( -13.960 13.960 13.960) 24.180 2.166 ( -20.155 20.155 20.155) 34.910 3.956 ( 3.593 -3.593 -3.593) 6.224 3.956 ( 3.593 -3.593 -3.593) 6.224 5.811 ( 6.217 -6.217 -6.217) 10.768 ======================= Grid point 4 (5/104) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.975 ( -13.026 13.026 13.026) 22.562 1.975 ( -13.026 13.026 13.026) 22.562 2.832 ( -18.897 18.897 18.897) 32.731 3.819 ( 4.477 -4.477 -4.477) 7.754 3.819 ( 4.477 -4.477 -4.477) 7.754 5.573 ( 7.759 -7.759 -7.759) 13.439 ======================= Grid point 5 (6/104) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.399 ( -11.830 11.830 11.830) 20.490 2.399 ( -11.830 11.830 11.830) 20.490 3.449 ( -17.264 17.264 17.264) 29.903 3.648 ( 5.610 -5.610 -5.610) 9.716 3.648 ( 5.610 -5.610 -5.610) 9.716 5.282 ( 9.380 -9.380 -9.380) 16.246 ======================= Grid point 6 (7/104) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.775 ( -10.031 10.031 10.031) 17.374 2.775 ( -10.031 10.031 10.031) 17.374 3.436 ( 6.730 -6.730 -6.730) 11.656 3.436 ( 6.730 -6.730 -6.730) 11.656 4.003 ( -15.190 15.190 15.190) 26.309 4.933 ( 11.078 -11.078 -11.078) 19.188 ======================= Grid point 7 (8/104) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.013 ( -0.000 0.000 0.000) 0.000 3.013 ( -0.000 0.000 0.000) 0.000 3.254 ( 0.000 -0.000 -0.000) 0.000 3.254 ( 0.000 -0.000 -0.000) 0.000 4.413 ( -0.000 0.000 0.000) 0.000 4.594 ( 0.000 -0.000 -0.000) 0.000 ======================= Grid point 16 (9/104) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.398 ( 0.000 0.000 17.159) 17.159 0.398 ( 0.000 0.000 17.159) 17.159 1.049 ( 0.000 0.000 45.136) 45.136 4.168 ( 0.000 0.000 0.516) 0.516 4.168 ( 0.000 0.000 0.516) 0.516 6.043 ( -0.000 -0.000 -9.736) 9.736 ======================= Grid point 17 (10/104) ======================= q-point: ( 0.14 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.756 ( -12.992 12.992 12.653) 22.309 0.833 ( -17.553 17.553 12.611) 27.843 1.598 ( -4.421 4.421 41.454) 41.923 4.104 ( 4.913 -4.913 -0.091) 6.949 4.149 ( 2.286 -2.286 0.810) 3.333 5.928 ( -0.939 0.939 -13.409) 13.474 ======================= Grid point 18 (11/104) ======================= q-point: ( 0.21 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.210 ( -15.554 15.554 9.363) 23.906 1.385 ( -17.978 17.978 12.294) 28.241 2.177 ( -7.805 7.805 35.599) 37.271 3.969 ( 5.441 -5.441 -2.477) 8.084 4.085 ( 4.223 -4.223 1.176) 6.087 5.771 ( 0.652 -0.652 -14.822) 14.851 ======================= Grid point 19 (12/104) ======================= q-point: ( 0.29 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.663 ( -15.947 15.947 7.242) 23.687 1.915 ( -15.295 15.295 14.174) 25.861 2.754 ( -10.778 10.778 28.726) 32.519 3.805 ( 5.099 -5.099 -5.133) 8.851 3.985 ( 5.915 -5.915 1.371) 8.476 5.563 ( 2.652 -2.652 -15.287) 15.740 ======================= Grid point 20 (13/104) ======================= q-point: ( 0.36 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.094 ( -15.501 15.501 5.603) 22.627 2.396 ( -11.875 11.875 16.140) 23.293 3.311 ( -12.887 12.887 21.367) 28.084 3.620 ( 4.900 -4.900 -7.251) 10.030 3.846 ( 7.630 -7.630 1.137) 10.850 5.304 ( 4.822 -4.822 -15.492) 16.927 ======================= Grid point 21 (14/104) ======================= q-point: ( 0.43 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.491 ( -14.422 14.422 4.136) 20.811 2.814 ( -8.187 8.187 16.449) 20.116 3.397 ( 4.761 -4.761 -10.039) 12.088 3.661 ( 9.465 -9.465 0.447) 13.392 3.840 ( -13.759 13.759 16.032) 25.212 4.991 ( 7.213 -7.213 -15.623) 18.659 ======================= Grid point 22 (15/104) ======================= q-point: ( 0.50 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.835 ( -12.212 12.212 2.601) 17.465 3.017 ( 3.125 -3.125 -5.098) 6.747 3.282 ( -2.572 2.572 8.641) 9.376 3.429 ( 10.766 -10.766 -0.410) 15.231 4.299 ( -12.468 12.468 9.603) 20.078 4.629 ( 8.389 -8.389 -14.366) 18.631 ======================= Grid point 23 (16/104) ======================= q-point: (-0.43 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.735 ( 7.357 -7.357 -16.186) 19.242 3.007 ( 4.616 -4.616 -0.459) 6.544 3.258 ( -2.298 2.298 0.294) 3.264 3.530 ( -3.266 3.266 15.981) 16.635 4.155 ( 12.764 -12.764 -14.695) 23.277 4.750 ( -13.279 13.279 6.200) 19.777 ======================= Grid point 24 (17/104) ======================= q-point: (-0.36 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.353 ( 8.425 -8.425 -19.198) 22.595 2.720 ( 15.006 -15.006 -2.131) 21.329 3.438 ( -9.112 9.112 0.016) 12.887 3.654 ( 15.585 -15.585 -13.485) 25.839 3.765 ( -0.819 0.819 14.287) 14.334 5.102 ( -12.611 12.611 3.554) 18.186 ======================= Grid point 25 (18/104) ======================= q-point: (-0.29 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.922 ( 9.224 -9.224 -21.218) 24.907 2.326 ( 17.104 -17.104 -2.623) 24.330 3.102 ( 19.264 -19.264 -12.322) 29.900 3.631 ( -8.153 8.153 -0.675) 11.549 3.938 ( -0.075 0.075 13.109) 13.109 5.403 ( -11.428 11.428 1.402) 16.222 ======================= Grid point 26 (19/104) ======================= q-point: (-0.21 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.457 ( 10.054 -10.054 -21.890) 26.103 1.889 ( 18.569 -18.569 -2.701) 26.399 2.507 ( 22.201 -22.201 -9.385) 32.770 3.795 ( -7.101 7.101 -0.776) 10.072 4.066 ( 0.597 -0.597 10.518) 10.552 5.654 ( -10.055 10.055 0.023) 14.220 ======================= Grid point 27 (20/104) ======================= q-point: (-0.14 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.980 ( 11.307 -11.307 -18.592) 24.522 1.426 ( 19.761 -19.761 -2.104) 28.026 1.887 ( 24.849 -24.849 -5.426) 35.558 3.937 ( -5.997 5.997 -0.433) 8.491 4.149 ( 0.727 -0.727 6.526) 6.607 5.860 ( -8.290 8.290 -0.539) 11.736 ======================= Grid point 28 (21/104) ======================= q-point: (-0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 427 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.573 ( 12.771 -12.771 0.000) 18.061 0.952 ( 20.622 -20.622 0.000) 29.163 1.265 ( 26.890 -26.890 0.000) 38.029 4.055 ( -4.476 4.476 0.000) 6.331 4.174 ( 0.522 -0.522 0.000) 0.738 6.018 ( -5.887 5.887 0.000) 8.326 ======================= Grid point 31 (22/104) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( 0.000 0.000 15.560) 15.560 0.771 ( 0.000 0.000 15.560) 15.560 2.027 ( 0.000 0.000 40.517) 40.517 4.184 ( 0.000 0.000 0.905) 0.905 4.184 ( 0.000 0.000 0.905) 0.905 5.719 ( -0.000 -0.000 -18.627) 18.627 ======================= Grid point 32 (23/104) ======================= q-point: ( 0.21 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.050 ( -9.035 9.035 12.783) 18.074 1.127 ( -14.643 14.643 12.806) 24.348 2.493 ( -2.160 2.160 36.632) 36.759 4.110 ( 6.570 -6.570 0.426) 9.301 4.171 ( 2.134 -2.134 1.101) 3.212 5.527 ( -2.938 2.938 -21.458) 21.856 ======================= Grid point 33 (24/104) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.430 ( -12.689 12.689 9.659) 20.380 1.652 ( -18.663 18.663 11.270) 28.698 2.948 ( -3.829 3.829 31.304) 31.769 3.926 ( 8.433 -8.433 -1.815) 12.063 4.114 ( 4.061 -4.061 1.275) 5.883 5.350 ( -2.644 2.644 -21.562) 21.884 ======================= Grid point 34 (25/104) ======================= q-point: ( 0.36 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.831 ( -13.936 13.936 7.262) 21.005 2.204 ( -18.176 18.176 11.648) 28.221 3.369 ( -5.233 5.233 23.737) 24.864 3.703 ( 7.731 -7.731 -3.914) 11.613 4.015 ( 5.961 -5.961 1.191) 8.513 5.149 ( -0.431 0.431 -20.223) 20.232 ======================= Grid point 35 (26/104) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.221 ( -13.964 13.964 5.367) 20.465 2.726 ( -14.957 14.957 13.000) 24.829 3.423 ( 6.643 -6.643 -8.154) 12.440 3.790 ( -7.032 7.032 17.488) 20.118 3.868 ( 7.993 -7.993 0.749) 11.328 4.906 ( 2.533 -2.533 -18.470) 18.814 ======================= Grid point 36 (27/104) ======================= q-point: ( 0.50 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.581 ( -13.076 13.076 3.697) 18.859 3.041 ( 3.012 -3.012 -3.871) 5.757 3.284 ( -6.267 6.267 7.153) 11.389 3.667 ( 10.066 -10.066 0.092) 14.236 4.143 ( -9.757 9.757 10.180) 17.148 4.614 ( 5.606 -5.606 -16.409) 18.224 ======================= Grid point 37 (28/104) ======================= q-point: (-0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.747 ( 8.781 -8.781 -14.112) 18.798 2.889 ( -10.726 10.726 2.050) 15.307 3.419 ( 11.259 -11.259 -0.463) 15.929 3.618 ( -6.267 6.267 16.381) 18.625 4.242 ( 8.654 -8.654 -12.736) 17.664 4.499 ( -11.789 11.789 1.862) 16.776 ======================= Grid point 38 (29/104) ======================= q-point: (-0.36 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.362 ( 9.962 -9.962 -15.768) 21.145 2.995 ( 7.801 -7.801 -0.540) 11.045 3.266 ( -3.626 3.626 0.334) 5.139 3.838 ( 11.327 -11.327 -8.041) 17.924 3.911 ( -0.469 0.469 12.852) 12.869 4.806 ( -14.108 14.108 -1.334) 19.996 ======================= Grid point 39 (30/104) ======================= q-point: (-0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.945 ( 11.156 -11.156 -15.158) 21.878 2.681 ( 15.848 -15.848 -1.188) 22.444 3.397 ( 16.617 -16.617 -8.023) 24.832 3.438 ( -8.413 8.413 -0.051) 11.898 4.090 ( 0.160 -0.160 12.716) 12.718 5.103 ( -14.019 14.019 -2.677) 20.006 ======================= Grid point 40 (31/104) ======================= q-point: (-0.21 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.525 ( 12.397 -12.397 -10.969) 20.681 2.284 ( 17.826 -17.826 -0.941) 25.228 2.912 ( 19.900 -19.900 -4.243) 28.461 3.620 ( -7.781 7.781 -0.276) 11.008 4.189 ( 0.973 -0.973 7.113) 7.245 5.381 ( -12.697 12.697 -1.815) 18.048 ======================= Grid point 41 (32/104) ======================= q-point: (-0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 428 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.162 ( 13.132 -13.132 0.000) 18.571 1.858 ( 19.111 -19.111 0.000) 27.027 2.402 ( 22.793 -22.793 0.000) 32.234 3.786 ( -7.025 7.025 0.000) 9.936 4.208 ( 0.949 -0.949 0.000) 1.341 5.637 ( -10.710 10.710 0.000) 15.146 ======================= Grid point 46 (33/104) ======================= q-point: ( 0.21 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.098 ( 0.000 0.000 13.133) 13.133 1.098 ( 0.000 0.000 13.133) 13.133 2.872 ( 0.000 0.000 33.600) 33.600 4.207 ( 0.000 0.000 1.084) 1.084 4.207 ( 0.000 0.000 1.084) 1.084 5.211 ( -0.000 -0.000 -25.646) 25.646 ======================= Grid point 47 (34/104) ======================= q-point: ( 0.29 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.321 ( -6.959 6.959 10.878) 14.669 1.400 ( -13.146 13.146 11.046) 21.626 3.242 ( -1.065 1.065 29.090) 29.129 4.111 ( 8.263 -8.263 -0.841) 11.716 4.197 ( 2.022 -2.022 1.128) 3.073 4.981 ( -5.351 5.351 -25.665) 26.757 ======================= Grid point 48 (35/104) ======================= q-point: ( 0.36 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.636 ( -10.779 10.779 8.240) 17.329 1.891 ( -18.850 18.850 9.581) 28.327 3.567 ( -1.058 1.058 21.997) 22.048 3.862 ( 9.547 -9.547 -3.905) 14.055 4.141 ( 4.007 -4.007 1.067) 5.767 4.841 ( -5.175 5.175 -21.638) 22.842 ======================= Grid point 49 (36/104) ======================= q-point: ( 0.43 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.984 ( -12.492 12.492 6.010) 18.661 2.445 ( -19.988 19.988 9.391) 29.787 3.508 ( 8.905 -8.905 -8.935) 15.442 3.893 ( -2.073 2.073 17.098) 17.348 4.037 ( 6.103 -6.103 0.780) 8.666 4.701 ( -1.906 1.906 -17.706) 17.910 ======================= Grid point 50 (37/104) ======================= q-point: ( 0.50 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.331 ( -12.821 12.821 4.161) 18.604 2.974 ( -13.978 13.978 7.415) 21.113 3.208 ( 4.025 -4.025 -9.318) 10.919 3.880 ( 8.331 -8.331 0.324) 11.786 4.120 ( -3.355 3.355 11.314) 12.268 4.520 ( 1.881 -1.881 -14.410) 14.653 ======================= Grid point 51 (38/104) ======================= q-point: (-0.43 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.653 ( -12.055 12.055 2.543) 17.238 2.806 ( 9.301 -9.301 -12.228) 17.960 3.547 ( -15.330 15.330 11.701) 24.636 3.667 ( 10.484 -10.484 -0.108) 14.827 4.263 ( 2.793 -2.793 -5.531) 6.796 4.326 ( -2.367 2.367 -2.017) 3.908 ======================= Grid point 53 (39/104) ======================= q-point: (-0.36 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.444 ( 10.560 -10.560 -11.224) 18.682 2.925 ( -9.606 9.606 1.117) 13.631 3.409 ( 11.459 -11.459 -0.303) 16.208 3.967 ( -2.543 2.543 7.807) 8.596 4.010 ( 3.746 -3.746 -0.530) 5.324 4.472 ( -10.290 10.290 -4.754) 15.309 ======================= Grid point 54 (40/104) ======================= q-point: (-0.29 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.081 ( 11.863 -11.863 -7.324) 18.305 2.986 ( 9.297 -9.297 -0.231) 13.150 3.271 ( -4.093 4.093 0.139) 5.789 3.669 ( 13.240 -13.240 -3.995) 19.145 4.222 ( -0.106 0.106 10.098) 10.099 4.715 ( -16.137 16.137 -4.990) 23.360 ======================= Grid point 55 (41/104) ======================= q-point: (-0.21 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 427 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.755 ( 12.799 -12.799 0.000) 18.100 2.668 ( 16.142 -16.142 0.000) 22.828 3.305 ( 16.731 -16.731 0.000) 23.661 3.437 ( -8.145 8.145 0.000) 11.519 4.257 ( 1.199 -1.199 0.000) 1.696 5.051 ( -15.127 15.127 0.000) 21.392 ======================= Grid point 62 (42/104) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.363 ( 0.000 0.000 10.148) 10.148 1.363 ( 0.000 0.000 10.148) 10.148 3.541 ( 0.000 0.000 25.132) 25.132 4.232 ( 0.000 0.000 1.037) 1.037 4.232 ( 0.000 0.000 1.037) 1.037 4.580 ( -0.000 -0.000 -29.183) 29.183 ======================= Grid point 63 (43/104) ======================= q-point: ( 0.36 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.538 ( -5.867 5.867 8.117) 11.608 1.621 ( -12.598 12.598 8.325) 19.666 3.791 ( 0.827 -0.827 16.765) 16.806 4.020 ( 9.504 -9.504 -8.084) 15.684 4.220 ( 1.995 -1.995 0.932) 2.971 4.458 ( -8.328 8.328 -16.206) 20.034 ======================= Grid point 64 (44/104) ======================= q-point: ( 0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.797 ( -9.666 9.666 5.883) 14.882 2.080 ( -19.293 19.293 6.951) 28.157 3.588 ( 8.911 -8.911 -14.597) 19.285 4.053 ( -0.339 0.339 15.023) 15.031 4.161 ( 4.070 -4.070 0.708) 5.799 4.454 ( -4.374 4.374 -11.242) 12.831 ======================= Grid point 65 (45/104) ======================= q-point: ( 0.50 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.098 ( -11.624 11.624 3.920) 16.900 2.624 ( -21.448 21.448 6.279) 30.975 3.230 ( 7.959 -7.959 -14.066) 18.015 4.050 ( 6.287 -6.287 0.379) 8.899 4.209 ( -0.441 0.441 10.406) 10.425 4.395 ( -0.611 0.611 -9.017) 9.058 ======================= Grid point 66 (46/104) ======================= q-point: ( 0.57 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.405 ( -12.142 12.142 2.261) 17.319 2.880 ( 8.050 -8.050 -9.854) 15.056 3.207 ( -21.291 21.291 4.760) 30.484 3.884 ( 8.572 -8.572 0.074) 12.123 4.274 ( 2.782 -2.782 -5.180) 6.505 4.311 ( -0.159 0.159 3.637) 3.644 ======================= Grid point 67 (47/104) ======================= q-point: (-0.36 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.579 ( 9.853 -9.853 -6.034) 15.185 2.693 ( -11.508 11.508 0.904) 16.300 3.664 ( 10.691 -10.691 -0.073) 15.119 3.750 ( -20.695 20.695 5.174) 29.721 4.113 ( 6.260 -6.260 -3.603) 9.558 4.341 ( -0.018 0.018 0.009) 0.028 ======================= Grid point 68 (48/104) ======================= q-point: (-0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 428 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.304 ( 11.186 -11.186 0.000) 15.819 2.938 ( -9.182 9.182 0.000) 12.986 3.406 ( 11.497 -11.497 0.000) 16.259 3.907 ( 9.660 -9.660 0.000) 13.661 4.258 ( -19.754 19.754 0.000) 27.936 4.313 ( 1.219 -1.219 0.000) 1.724 ======================= Grid point 77 (49/104) ======================= q-point: ( 0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.557 ( 0.000 0.000 6.860) 6.860 1.557 ( 0.000 0.000 6.860) 6.860 3.867 ( -0.000 -0.000 -18.726) 18.726 4.070 ( 0.000 0.000 7.656) 7.656 4.253 ( 0.000 0.000 0.798) 0.798 4.253 ( 0.000 0.000 0.798) 0.798 ======================= Grid point 78 (50/104) ======================= q-point: ( 0.43 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.687 ( -5.321 5.321 4.972) 9.019 1.775 ( -12.512 12.512 5.141) 18.426 3.542 ( 4.700 -4.700 -20.978) 22.006 4.205 ( 0.078 -0.078 11.890) 11.890 4.238 ( 2.034 -2.034 0.599) 2.938 4.295 ( -2.576 2.576 -1.996) 4.154 ======================= Grid point 79 (51/104) ======================= q-point: ( 0.50 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.899 ( -9.113 9.113 3.044) 13.242 2.201 ( -19.803 19.803 3.682) 28.246 3.223 ( 5.614 -5.614 -14.344) 16.394 4.173 ( 4.174 -4.174 0.337) 5.913 4.306 ( -0.979 0.979 -3.076) 3.373 4.313 ( 0.274 -0.274 7.670) 7.680 ======================= Grid point 80 (52/104) ======================= q-point: ( 0.57 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.158 ( -11.231 11.231 1.358) 15.940 2.724 ( -22.541 22.541 2.445) 31.972 2.963 ( 6.434 -6.434 -7.310) 11.671 4.055 ( 6.415 -6.415 0.104) 9.073 4.272 ( 1.180 -1.180 -2.363) 2.892 4.365 ( 0.640 -0.640 3.383) 3.502 ======================= Grid point 81 (53/104) ======================= q-point: (-0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 427 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.431 ( -11.919 11.919 0.000) 16.855 2.751 ( 8.314 -8.314 0.000) 11.758 3.267 ( -23.187 23.187 0.000) 32.792 3.885 ( 8.660 -8.660 0.000) 12.247 4.204 ( 3.550 -3.550 0.000) 5.020 4.364 ( 0.992 -0.992 0.000) 1.403 ======================= Grid point 92 (54/104) ======================= q-point: ( 0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.674 ( 0.000 0.000 3.447) 3.447 1.674 ( 0.000 0.000 3.447) 3.447 3.362 ( -0.000 -0.000 -17.869) 17.869 4.267 ( 0.000 0.000 0.430) 0.430 4.267 ( 0.000 0.000 0.430) 0.430 4.321 ( 0.000 0.000 8.121) 8.121 ======================= Grid point 93 (55/104) ======================= q-point: ( 0.50 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.763 ( -5.097 5.097 1.670) 7.399 1.853 ( -12.566 12.566 1.738) 17.855 3.175 ( 2.490 -2.490 -9.213) 9.863 4.247 ( 2.078 -2.078 0.205) 2.946 4.276 ( -0.371 0.371 -0.231) 0.573 4.387 ( 0.256 -0.256 4.017) 4.033 ======================= Grid point 94 (56/104) ======================= q-point: (-0.43 -0.57 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 428 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.934 ( -8.949 8.949 0.000) 12.655 2.244 ( -20.054 20.054 0.000) 28.360 3.045 ( 4.473 -4.473 0.000) 6.325 4.177 ( 4.224 -4.224 0.000) 5.973 4.275 ( 0.198 -0.198 0.000) 0.281 4.400 ( 0.556 -0.556 0.000) 0.786 ======================= Grid point 110 (57/104) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.713 ( 0.000 0.000 0.000) 0.000 1.713 ( 0.000 0.000 0.000) 0.000 3.148 ( 0.000 0.000 0.000) 0.000 4.272 ( 0.000 0.000 0.000) 0.000 4.272 ( 0.000 0.000 0.000) 0.000 4.413 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 236 (58/104) ======================= q-point: ( 0.21 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.892 ( 0.000 9.712 14.425) 17.390 1.236 ( 0.000 31.137 10.475) 32.852 2.094 ( 0.000 6.506 38.278) 38.827 4.005 ( -0.000 -11.617 -0.667) 11.636 4.190 ( 0.000 0.540 0.916) 1.063 5.755 ( -0.000 0.103 -16.594) 16.595 ======================= Grid point 237 (59/104) ======================= q-point: ( 0.29 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.254 ( -13.655 10.841 12.271) 21.320 1.722 ( -3.532 29.640 10.086) 31.508 2.602 ( -3.119 8.087 33.042) 34.160 3.849 ( 0.316 -12.282 -2.437) 12.526 4.169 ( 6.595 0.671 1.044) 6.711 5.556 ( -1.674 -2.499 -17.855) 18.106 ======================= Grid point 238 (60/104) ======================= q-point: ( 0.36 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.687 ( -17.386 11.248 9.904) 22.954 2.207 ( -5.309 25.256 11.182) 28.127 3.094 ( -6.166 9.528 26.466) 28.797 3.668 ( 0.544 -11.688 -4.494) 12.534 4.084 ( 10.947 0.066 0.852) 10.980 5.328 ( -1.845 -5.359 -17.982) 18.855 ======================= Grid point 239 (61/104) ======================= q-point: ( 0.43 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.116 ( -17.209 11.616 7.819) 22.185 2.660 ( -5.487 19.211 12.815) 23.736 3.444 ( -0.154 -7.480 -5.368) 9.208 3.579 ( -7.976 7.376 17.959) 20.989 3.942 ( 13.644 -1.601 0.104) 13.738 5.065 ( -0.465 -7.909 -17.464) 19.177 ======================= Grid point 240 (62/104) ======================= q-point: ( 0.50 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.512 ( -15.410 11.703 5.890) 20.227 3.012 ( -2.371 5.943 7.338) 9.735 3.263 ( 0.102 -3.022 -3.031) 4.281 3.733 ( 14.919 -4.590 -1.227) 15.657 4.003 ( -11.789 11.012 13.083) 20.771 4.762 ( 2.353 -9.800 -16.357) 19.213 ======================= Grid point 241 (63/104) ======================= q-point: (-0.43 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 693 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.850 ( -4.232 0.000 -4.232) 5.985 2.864 ( -4.007 -0.000 -4.007) 5.667 3.463 ( 5.963 0.000 5.963) 8.434 3.469 ( 5.724 -0.000 5.724) 8.095 4.339 ( -2.711 0.000 -2.711) 3.834 4.469 ( -4.757 -0.000 -4.757) 6.728 ======================= Grid point 252 (64/104) ======================= q-point: ( 0.29 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.205 ( 0.000 8.789 12.860) 15.576 1.472 ( 0.000 27.666 10.156) 29.471 2.906 ( 0.000 3.097 32.549) 32.696 3.998 ( -0.000 -14.713 -0.423) 14.719 4.214 ( 0.000 0.566 1.099) 1.236 5.294 ( -0.000 4.016 -23.324) 23.667 ======================= Grid point 253 (65/104) ======================= q-point: ( 0.36 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.519 ( -10.013 10.964 10.774) 18.345 1.936 ( -5.404 28.835 8.903) 30.658 3.293 ( -1.604 3.492 26.937) 27.210 3.798 ( 1.414 -15.340 -2.520) 15.610 4.193 ( 6.728 0.582 0.978) 6.824 5.085 ( -3.298 1.474 -22.537) 22.825 ======================= Grid point 254 (66/104) ======================= q-point: ( 0.43 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.896 ( -13.296 12.230 8.294) 19.879 2.436 ( -9.189 25.854 9.214) 28.945 3.512 ( 1.575 -10.176 -1.898) 10.471 3.686 ( -2.335 0.575 16.964) 17.133 4.099 ( 10.996 -0.727 0.284) 11.024 4.882 ( -3.960 -2.368 -20.069) 20.592 ======================= Grid point 255 (67/104) ======================= q-point: ( 0.50 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.274 ( -13.479 12.924 6.031) 19.624 2.917 ( -9.584 18.068 9.462) 22.535 3.275 ( 2.457 -9.312 -8.346) 12.744 3.926 ( 10.700 -3.355 0.790) 11.241 3.976 ( -3.097 4.261 12.728) 13.775 4.661 ( -1.625 -5.416 -16.789) 17.716 ======================= Grid point 256 (68/104) ======================= q-point: ( 0.57 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.625 ( -12.165 12.889 4.009) 18.171 2.905 ( 5.063 -11.238 -10.910) 16.461 3.433 ( -9.658 14.166 11.819) 20.824 3.692 ( 12.575 -8.996 -2.432) 15.652 4.230 ( -7.337 6.049 6.470) 11.501 4.416 ( 2.472 -6.375 -12.704) 14.427 ======================= Grid point 257 (69/104) ======================= q-point: (-0.36 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.560 ( 7.327 -12.010 -13.069) 19.203 2.924 ( -9.020 11.262 2.037) 14.572 3.395 ( 10.119 -13.645 -3.149) 17.277 3.809 ( -6.285 7.575 15.052) 17.985 4.117 ( 9.651 -7.379 -9.078) 15.166 4.484 ( -12.585 8.953 -0.952) 15.474 ======================= Grid point 258 (70/104) ======================= q-point: (-0.29 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.180 ( 9.317 -12.425 -12.425) 19.888 2.948 ( 8.065 -15.738 -2.613) 17.876 3.269 ( -6.076 7.048 0.239) 9.309 3.793 ( 16.513 -7.325 -5.851) 18.989 4.079 ( -1.599 1.574 13.999) 14.177 4.731 ( -17.348 10.340 -4.565) 20.705 ======================= Grid point 259 (71/104) ======================= q-point: (-0.21 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.796 ( 11.216 -12.880 -8.630) 19.135 2.571 ( 9.303 -24.993 -2.107) 26.751 3.398 ( 13.533 -3.463 -2.157) 14.134 3.501 ( 3.469 7.616 -0.580) 8.389 4.210 ( 0.778 -0.799 7.902) 7.981 5.006 ( -19.446 8.553 -3.091) 21.467 ======================= Grid point 260 (72/104) ======================= q-point: (-0.14 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.459 ( 12.623 -12.765 0.000) 17.952 2.146 ( 9.250 -28.644 0.000) 30.101 3.025 ( 28.209 -7.987 -0.000) 29.317 3.672 ( -3.667 12.678 -0.000) 13.198 4.232 ( 1.140 -0.996 -0.000) 1.514 5.289 ( -19.245 5.313 0.000) 19.965 ======================= Grid point 267 (73/104) ======================= q-point: ( 0.36 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.468 ( 0.000 8.660 10.155) 13.346 1.687 ( 0.000 24.949 8.611) 26.393 3.553 ( 0.000 0.940 23.917) 23.935 3.962 ( -0.000 -16.556 -3.526) 16.927 4.239 ( 0.000 0.595 1.052) 1.208 4.742 ( -0.000 7.390 -23.521) 24.654 ======================= Grid point 268 (74/104) ======================= q-point: ( 0.43 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.735 ( -7.509 11.304 8.151) 15.830 2.122 ( -7.216 27.569 7.277) 29.412 3.637 ( 2.542 -13.811 -5.977) 15.262 3.866 ( -0.487 -0.524 16.639) 16.655 4.210 ( 7.330 0.243 0.352) 7.343 4.599 ( -5.450 2.624 -18.297) 19.271 ======================= Grid point 269 (75/104) ======================= q-point: ( 0.50 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.057 ( -10.469 12.853 5.864) 17.583 2.622 ( -12.467 25.688 7.055) 29.412 3.333 ( 4.160 -12.463 -11.433) 17.417 4.065 ( 0.464 0.251 11.577) 11.589 4.093 ( 8.186 -2.078 1.085) 8.515 4.488 ( -4.527 -1.517 -13.062) 13.908 ======================= Grid point 270 (76/104) ======================= q-point: ( 0.57 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.386 ( -11.127 13.435 3.810) 17.855 2.962 ( 3.285 -7.893 -8.496) 12.053 3.187 ( -13.332 18.899 4.036) 23.478 3.890 ( 9.370 -8.582 -2.370) 12.925 4.227 ( -1.681 1.268 7.990) 8.263 4.361 ( 0.470 -3.113 -8.873) 9.415 ======================= Grid point 271 (77/104) ======================= q-point: (-0.36 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.649 ( 7.255 -11.598 -9.877) 16.874 2.694 ( -10.219 12.962 1.945) 16.620 3.624 ( 4.455 -10.798 -1.591) 11.789 3.682 ( -12.817 14.536 7.644) 20.833 4.190 ( 6.744 -3.972 -5.478) 9.554 4.330 ( -2.773 1.858 1.216) 3.552 ======================= Grid point 272 (78/104) ======================= q-point: (-0.29 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.323 ( 9.223 -12.535 -6.270) 16.778 2.953 ( -7.450 10.293 0.598) 12.721 3.339 ( 6.072 -17.056 -1.446) 18.162 3.978 ( 12.480 -4.585 -2.626) 13.553 4.133 ( -11.536 9.703 12.138) 19.354 4.385 ( -7.917 5.613 -7.383) 12.194 ======================= Grid point 273 (79/104) ======================= q-point: (-0.21 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.024 ( 10.718 -13.210 0.000) 17.011 2.916 ( 7.027 -19.203 0.000) 20.448 3.272 ( -6.291 8.030 -0.000) 10.201 3.728 ( 18.118 -5.745 -0.000) 19.007 4.284 ( 1.153 -1.266 0.000) 1.712 4.635 ( -20.607 12.601 0.000) 24.154 ======================= Grid point 282 (80/104) ======================= q-point: ( 0.43 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.662 ( 0.000 8.790 6.941) 11.201 1.856 ( 0.000 23.477 6.169) 24.274 3.695 ( -0.000 -12.627 -15.838) 20.255 4.049 ( 0.000 -0.324 14.934) 14.937 4.260 ( 0.000 0.622 0.810) 1.021 4.346 ( -0.000 4.185 -9.615) 10.486 ======================= Grid point 283 (81/104) ======================= q-point: ( 0.50 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.885 ( -5.947 11.621 5.028) 13.989 2.260 ( -8.706 26.939 4.811) 28.717 3.358 ( 2.956 -10.685 -15.472) 19.034 4.191 ( 4.830 -2.049 1.293) 5.403 4.207 ( 1.474 -0.390 8.191) 8.332 4.331 ( -4.764 0.284 -5.191) 7.052 ======================= Grid point 284 (82/104) ======================= q-point: ( 0.57 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.159 ( -8.906 13.159 3.024) 16.174 2.750 ( -14.583 25.538 4.029) 29.683 3.048 ( 4.076 -8.939 -11.661) 15.247 4.043 ( 5.602 -7.909 -2.128) 9.923 4.302 ( 0.218 -0.621 3.698) 3.756 4.312 ( -0.371 -0.298 -0.530) 0.712 ======================= Grid point 285 (83/104) ======================= q-point: (-0.36 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.445 ( -10.046 13.568 1.305) 16.933 2.763 ( 6.183 -10.364 -5.837) 13.405 3.279 ( -18.867 23.844 2.449) 30.504 3.843 ( 5.528 -12.642 -1.295) 13.859 4.240 ( 4.427 -1.373 -2.115) 5.095 4.348 ( 0.428 -0.857 2.454) 2.634 ======================= Grid point 287 (84/104) ======================= q-point: (-0.29 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.523 ( 7.970 -11.612 0.000) 14.084 2.718 ( -9.796 13.087 -0.000) 16.348 3.596 ( 5.018 -16.033 0.000) 16.800 3.784 ( -19.596 20.173 -0.000) 28.124 4.130 ( 8.645 -2.702 -0.000) 9.057 4.338 ( 0.945 -1.279 0.000) 1.590 ======================= Grid point 298 (85/104) ======================= q-point: ( 0.50 0.43 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.781 ( 0.000 8.945 3.509) 9.609 1.964 ( 0.000 22.873 3.216) 23.098 3.288 ( -0.000 -6.214 -15.685) 16.871 4.239 ( -0.000 -2.811 -1.765) 3.319 4.274 ( 0.000 0.641 0.437) 0.776 4.317 ( 0.000 -0.343 7.901) 7.908 ======================= Grid point 299 (86/104) ======================= q-point: ( 0.57 0.43 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.962 ( -5.204 11.801 1.696) 13.009 2.335 ( -9.579 26.837 1.716) 28.547 3.065 ( 2.319 -7.044 -7.822) 10.779 4.151 ( 2.171 -6.718 -1.123) 7.149 4.287 ( 0.148 0.642 -0.387) 0.764 4.376 ( 0.234 -0.719 3.775) 3.850 ======================= Grid point 300 (87/104) ======================= q-point: (-0.36 -0.57 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.193 ( -8.416 13.247 -0.000) 15.694 2.801 ( -15.958 26.666 -0.000) 31.077 2.896 ( 4.329 -8.559 0.000) 9.592 4.016 ( 3.456 -10.175 0.000) 10.746 4.274 ( 2.278 0.106 -0.000) 2.281 4.382 ( 0.538 -1.025 0.000) 1.157 ======================= Grid point 315 (88/104) ======================= q-point: (-0.43 -0.50 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 399 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.821 ( 0.000 9.009 0.000) 9.009 2.000 ( 0.000 22.740 0.000) 22.740 3.096 ( -0.000 -4.527 0.000) 4.527 4.222 ( -0.000 -4.566 0.000) 4.566 4.279 ( 0.000 0.648 0.000) 0.648 4.406 ( -0.000 -0.563 0.000) 0.563 ======================= Grid point 476 (89/104) ======================= q-point: ( 0.43 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.722 ( 0.000 12.933 10.329) 16.552 2.331 ( 0.000 29.165 7.284) 30.061 3.524 ( -0.000 -8.973 3.354) 9.579 3.664 ( 0.000 -3.220 13.929) 14.296 4.258 ( 0.000 1.049 1.093) 1.515 4.807 ( -0.000 -2.301 -21.977) 22.097 ======================= Grid point 477 (90/104) ======================= q-point: ( 0.50 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.023 ( -6.809 13.463 8.622) 17.376 2.749 ( -4.064 25.547 6.676) 26.716 3.315 ( 0.911 -12.979 -7.590) 15.063 3.896 ( -1.437 2.579 16.985) 17.239 4.213 ( 10.255 -0.355 -1.169) 10.327 4.557 ( -6.217 -6.165 -18.085) 20.093 ======================= Grid point 478 (91/104) ======================= q-point: ( 0.57 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 1376 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.361 ( -10.040 13.408 6.491) 17.964 2.975 ( 1.102 -8.632 -6.553) 10.893 3.237 ( -6.128 17.233 3.972) 18.716 3.975 ( 11.783 -8.025 -7.495) 16.107 4.114 ( -2.810 2.522 10.786) 11.427 4.406 ( -3.481 -4.552 -9.299) 10.923 ======================= Grid point 479 (92/104) ======================= q-point: (-0.36 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 693 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.686 ( -3.025 -0.000 -3.025) 4.278 2.700 ( -3.244 0.000 -3.244) 4.588 3.594 ( -1.329 -0.000 -1.329) 1.879 3.642 ( 0.969 0.000 0.969) 1.370 4.260 ( 0.265 0.000 0.265) 0.374 4.299 ( -1.111 -0.000 -1.111) 1.571 ======================= Grid point 492 (93/104) ======================= q-point: ( 0.50 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.922 ( 0.000 13.268 7.200) 15.096 2.477 ( 0.000 28.647 5.450) 29.161 3.379 ( -0.000 -14.192 -10.845) 17.861 4.055 ( 0.000 0.693 14.742) 14.758 4.280 ( 0.000 1.097 0.843) 1.384 4.360 ( -0.000 -3.548 -15.762) 16.156 ======================= Grid point 493 (94/104) ======================= q-point: ( 0.57 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.183 ( -5.502 13.941 5.360) 15.917 2.872 ( -5.304 22.411 3.807) 23.343 3.102 ( 1.013 -8.533 -10.468) 13.543 4.079 ( 6.265 -8.815 -9.284) 14.253 4.206 ( -0.384 0.184 9.872) 9.881 4.323 ( -2.905 -0.247 -2.542) 3.868 ======================= Grid point 494 (95/104) ======================= q-point: ( 0.64 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.472 ( -8.428 13.955 3.293) 16.632 2.776 ( 3.645 -12.415 -8.769) 15.630 3.335 ( -11.211 22.295 3.357) 25.180 3.786 ( 4.972 -14.883 -6.728) 17.073 4.289 ( 1.386 -0.347 2.026) 2.479 4.305 ( 0.689 -0.181 1.324) 1.504 ======================= Grid point 495 (96/104) ======================= q-point: (-0.29 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.494 ( 5.766 -13.072 -5.411) 15.277 2.757 ( -9.142 13.588 1.386) 16.435 3.453 ( 3.400 -19.745 -3.801) 20.393 3.776 ( -14.326 17.284 3.827) 22.773 4.216 ( 7.659 -0.754 -1.050) 7.767 4.330 ( -0.213 -0.673 0.600) 0.926 ======================= Grid point 496 (97/104) ======================= q-point: (-0.21 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.234 ( 7.577 -13.648 0.000) 15.610 2.978 ( -3.293 1.522 0.000) 3.628 3.174 ( -0.674 -12.194 0.000) 12.212 4.079 ( 11.993 -1.262 -0.000) 12.060 4.174 ( -18.078 12.658 0.000) 22.069 4.308 ( 0.892 -1.325 0.000) 1.598 ======================= Grid point 507 (98/104) ======================= q-point: ( 0.57 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.046 ( 0.000 13.551 3.679) 14.042 2.574 ( -0.000 28.403 3.061) 28.567 3.097 ( -0.000 -10.114 -11.837) 15.569 4.118 ( 0.000 -8.323 -5.994) 10.257 4.295 ( -0.000 1.131 0.455) 1.219 4.306 ( -0.000 -0.568 7.259) 7.282 ======================= Grid point 508 (99/104) ======================= q-point: ( 0.64 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.265 ( -4.806 14.201 1.813) 15.102 2.854 ( 1.654 -8.981 -4.680) 10.261 2.971 ( -6.924 25.107 0.166) 26.044 3.927 ( 1.898 -13.245 -3.326) 13.788 4.305 ( 1.344 0.984 -0.099) 1.669 4.355 ( 0.176 -1.038 3.249) 3.415 ======================= Grid point 509 (100/104) ======================= q-point: (-0.29 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.509 ( -7.865 14.120 -0.000) 16.163 2.662 ( 4.130 -11.914 0.000) 12.609 3.373 ( -12.740 21.754 -0.000) 25.210 3.710 ( 2.777 -16.024 0.000) 16.263 4.280 ( 4.377 0.422 -0.000) 4.397 4.355 ( 0.512 -1.320 0.000) 1.415 ======================= Grid point 522 (101/104) ======================= q-point: (-0.36 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 399 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.088 ( 0.000 13.659 0.000) 13.659 2.611 ( 0.000 28.652 0.000) 28.652 2.945 ( -0.000 -8.650 0.000) 8.650 4.055 ( -0.000 -10.404 0.000) 10.404 4.300 ( 0.000 1.143 0.000) 1.143 4.388 ( -0.000 -1.036 0.000) 1.036 ======================= Grid point 713 (102/104) ======================= q-point: ( 0.64 0.43 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.365 ( 0.000 13.971 3.905) 14.506 2.816 ( -0.000 -12.347 -8.083) 14.758 3.205 ( -0.000 23.943 1.657) 24.000 3.846 ( 0.000 -15.633 -9.403) 18.243 4.292 ( -0.000 -0.599 6.082) 6.112 4.324 ( -0.000 1.367 0.482) 1.450 ======================= Grid point 714 (103/104) ======================= q-point: (-0.29 0.43 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 693 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.581 ( -1.374 -0.001 -1.374) 1.943 2.583 ( -1.555 0.001 -1.555) 2.199 3.452 ( -2.698 -0.000 -2.698) 3.815 3.603 ( -1.216 0.000 -1.216) 1.719 4.328 ( 1.446 0.000 1.446) 2.044 4.332 ( 1.080 -0.000 1.080) 1.528 ======================= Grid point 729 (104/104) ======================= q-point: (-0.29 -0.50 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 1.64e-04 Number of triplets: 399 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.409 ( 0.000 14.090 0.000) 14.090 2.709 ( -0.000 -12.024 0.000) 12.024 3.224 ( 0.000 23.898 0.000) 23.898 3.743 ( -0.000 -16.713 -0.000) 16.713 4.329 ( 0.000 1.382 0.000) 1.382 4.361 ( -0.000 -1.334 0.000) 1.334 =================== 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 3/16464 10.0 302.940 302.940 302.940 -0.000 -0.000 0.000 3/16464 20.0 118.187 118.187 118.187 -0.000 -0.000 0.000 3/16464 30.0 65.659 65.659 65.659 -0.000 -0.000 0.000 3/16464 40.0 46.068 46.068 46.068 -0.000 -0.000 0.000 3/16464 50.0 36.186 36.186 36.186 -0.000 -0.000 0.000 3/16464 60.0 30.169 30.169 30.169 -0.000 -0.000 0.000 3/16464 70.0 26.047 26.047 26.047 -0.000 -0.000 0.000 3/16464 80.0 23.003 23.003 23.003 -0.000 -0.000 0.000 3/16464 90.0 20.640 20.640 20.640 -0.000 -0.000 0.000 3/16464 100.0 18.740 18.740 18.740 -0.000 -0.000 0.000 3/16464 110.0 17.174 17.174 17.174 -0.000 -0.000 0.000 3/16464 120.0 15.857 15.857 15.857 -0.000 -0.000 0.000 3/16464 130.0 14.732 14.732 14.732 -0.000 -0.000 0.000 3/16464 140.0 13.759 13.759 13.759 -0.000 -0.000 0.000 3/16464 150.0 12.909 12.909 12.909 -0.000 -0.000 0.000 3/16464 160.0 12.159 12.159 12.159 -0.000 -0.000 0.000 3/16464 170.0 11.492 11.492 11.492 -0.000 -0.000 0.000 3/16464 180.0 10.895 10.895 10.895 -0.000 -0.000 0.000 3/16464 190.0 10.358 10.358 10.358 -0.000 -0.000 0.000 3/16464 200.0 9.871 9.871 9.871 -0.000 -0.000 0.000 3/16464 210.0 9.428 9.428 9.428 -0.000 -0.000 0.000 3/16464 220.0 9.024 9.024 9.024 -0.000 -0.000 0.000 3/16464 230.0 8.653 8.653 8.653 -0.000 -0.000 0.000 3/16464 240.0 8.312 8.312 8.312 -0.000 -0.000 0.000 3/16464 250.0 7.996 7.996 7.996 -0.000 -0.000 0.000 3/16464 260.0 7.704 7.704 7.704 -0.000 -0.000 0.000 3/16464 270.0 7.432 7.432 7.432 -0.000 -0.000 0.000 3/16464 280.0 7.179 7.179 7.179 -0.000 -0.000 0.000 3/16464 290.0 6.943 6.943 6.943 -0.000 -0.000 0.000 3/16464 300.0 6.721 6.721 6.721 -0.000 -0.000 0.000 3/16464 310.0 6.514 6.514 6.514 -0.000 -0.000 0.000 3/16464 320.0 6.319 6.319 6.319 -0.000 -0.000 0.000 3/16464 330.0 6.135 6.135 6.135 -0.000 -0.000 0.000 3/16464 340.0 5.962 5.962 5.962 -0.000 -0.000 0.000 3/16464 350.0 5.798 5.798 5.798 -0.000 -0.000 0.000 3/16464 360.0 5.643 5.643 5.643 -0.000 -0.000 0.000 3/16464 370.0 5.496 5.496 5.496 -0.000 -0.000 0.000 3/16464 380.0 5.357 5.357 5.357 -0.000 -0.000 0.000 3/16464 390.0 5.224 5.224 5.224 -0.000 -0.000 0.000 3/16464 400.0 5.098 5.098 5.098 -0.000 -0.000 0.000 3/16464 410.0 4.978 4.978 4.978 -0.000 -0.000 0.000 3/16464 420.0 4.863 4.863 4.863 -0.000 -0.000 0.000 3/16464 430.0 4.754 4.754 4.754 -0.000 -0.000 0.000 3/16464 440.0 4.649 4.649 4.649 -0.000 -0.000 0.000 3/16464 450.0 4.549 4.549 4.549 -0.000 -0.000 0.000 3/16464 460.0 4.453 4.453 4.453 -0.000 -0.000 0.000 3/16464 470.0 4.361 4.361 4.361 -0.000 -0.000 0.000 3/16464 480.0 4.273 4.273 4.273 -0.000 -0.000 0.000 3/16464 490.0 4.188 4.188 4.188 -0.000 -0.000 0.000 3/16464 500.0 4.107 4.107 4.107 -0.000 -0.000 0.000 3/16464 510.0 4.028 4.028 4.028 -0.000 -0.000 0.000 3/16464 520.0 3.953 3.953 3.953 -0.000 -0.000 0.000 3/16464 530.0 3.880 3.880 3.880 -0.000 -0.000 0.000 3/16464 540.0 3.810 3.810 3.810 -0.000 -0.000 0.000 3/16464 550.0 3.743 3.743 3.743 -0.000 -0.000 0.000 3/16464 560.0 3.678 3.678 3.678 -0.000 -0.000 0.000 3/16464 570.0 3.615 3.615 3.615 -0.000 -0.000 0.000 3/16464 580.0 3.554 3.554 3.554 -0.000 -0.000 0.000 3/16464 590.0 3.495 3.495 3.495 -0.000 -0.000 0.000 3/16464 600.0 3.438 3.438 3.438 -0.000 -0.000 0.000 3/16464 610.0 3.383 3.383 3.383 -0.000 -0.000 0.000 3/16464 620.0 3.330 3.330 3.330 -0.000 -0.000 0.000 3/16464 630.0 3.278 3.278 3.278 -0.000 -0.000 0.000 3/16464 640.0 3.228 3.228 3.228 -0.000 -0.000 0.000 3/16464 650.0 3.180 3.180 3.180 -0.000 -0.000 0.000 3/16464 660.0 3.133 3.133 3.133 -0.000 -0.000 0.000 3/16464 670.0 3.087 3.087 3.087 -0.000 -0.000 0.000 3/16464 680.0 3.042 3.042 3.042 -0.000 -0.000 0.000 3/16464 690.0 2.999 2.999 2.999 -0.000 -0.000 0.000 3/16464 700.0 2.957 2.957 2.957 -0.000 -0.000 0.000 3/16464 710.0 2.917 2.917 2.917 -0.000 -0.000 0.000 3/16464 720.0 2.877 2.877 2.877 -0.000 -0.000 0.000 3/16464 730.0 2.838 2.838 2.838 -0.000 -0.000 0.000 3/16464 740.0 2.801 2.801 2.801 -0.000 -0.000 0.000 3/16464 750.0 2.764 2.764 2.764 -0.000 -0.000 0.000 3/16464 760.0 2.728 2.728 2.728 -0.000 -0.000 0.000 3/16464 770.0 2.694 2.694 2.694 -0.000 -0.000 0.000 3/16464 780.0 2.660 2.660 2.660 -0.000 -0.000 0.000 3/16464 790.0 2.627 2.627 2.627 -0.000 -0.000 0.000 3/16464 800.0 2.594 2.594 2.594 -0.000 -0.000 0.000 3/16464 810.0 2.563 2.563 2.563 -0.000 -0.000 0.000 3/16464 820.0 2.532 2.532 2.532 -0.000 -0.000 0.000 3/16464 830.0 2.502 2.502 2.502 -0.000 -0.000 0.000 3/16464 840.0 2.473 2.473 2.473 -0.000 -0.000 0.000 3/16464 850.0 2.444 2.444 2.444 -0.000 -0.000 0.000 3/16464 860.0 2.416 2.416 2.416 -0.000 -0.000 0.000 3/16464 870.0 2.389 2.389 2.389 -0.000 -0.000 0.000 3/16464 880.0 2.362 2.362 2.362 -0.000 -0.000 0.000 3/16464 890.0 2.336 2.336 2.336 -0.000 -0.000 0.000 3/16464 900.0 2.311 2.311 2.311 -0.000 -0.000 0.000 3/16464 910.0 2.286 2.286 2.286 -0.000 -0.000 0.000 3/16464 920.0 2.261 2.261 2.261 -0.000 -0.000 0.000 3/16464 930.0 2.237 2.237 2.237 -0.000 -0.000 0.000 3/16464 940.0 2.214 2.214 2.214 -0.000 -0.000 0.000 3/16464 950.0 2.191 2.191 2.191 -0.000 -0.000 0.000 3/16464 960.0 2.169 2.169 2.169 -0.000 -0.000 0.000 3/16464 970.0 2.147 2.147 2.147 -0.000 -0.000 0.000 3/16464 980.0 2.125 2.125 2.125 -0.000 -0.000 0.000 3/16464 990.0 2.104 2.104 2.104 -0.000 -0.000 0.000 3/16464 1000.0 2.083 2.083 2.083 -0.000 -0.000 0.000 3/16464 Thermal conductivity related properties were written into "kappa-m141414.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:21:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|