----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:28:19]------------------------- 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: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pm-3m (221) Number of symmetry operations in supercell: 384 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.218300840000001 0.000000000000000 0.000000000000000 b 0.000000000000000 4.218300840000001 0.000000000000000 c 0.000000000000000 0.000000000000000 4.218300840000001 Atomic positions (fractional): *1 N 0.00000000000000 0.00000000000000 0.00000000000000 14.007 *2 F 0.50000000000000 0.00000000000000 0.50000000000000 18.998 3 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 4 F 0.00000000000000 0.50000000000000 0.50000000000000 18.998 *5 Mg 0.00000000000000 0.50000000000000 0.00000000000000 24.305 6 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 7 Mg 0.50000000000000 0.00000000000000 0.00000000000000 24.305 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.218300840000001 0.000000000000000 0.000000000000000 b 0.000000000000000 4.218300840000001 0.000000000000000 c 0.000000000000000 0.000000000000000 4.218300840000001 Atomic positions (fractional): *1 N 0.00000000000000 0.00000000000000 0.00000000000000 14.007 > 1 *2 F 0.50000000000000 0.00000000000000 0.50000000000000 18.998 > 2 3 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 3 4 F 0.00000000000000 0.50000000000000 0.50000000000000 18.998 > 4 *5 Mg 0.00000000000000 0.50000000000000 0.00000000000000 24.305 > 5 6 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 6 7 Mg 0.50000000000000 0.00000000000000 0.00000000000000 24.305 > 7 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.436601680000003 0.000000000000000 0.000000000000000 b 0.000000000000000 8.436601680000003 0.000000000000000 c 0.000000000000000 0.000000000000000 8.436601680000003 Atomic positions (fractional): *1 N 0.00000000000000 0.00000000000000 0.00000000000000 14.007 > 1 2 N 0.50000000000000 0.00000000000000 0.00000000000000 14.007 > 1 3 N 0.00000000000000 0.50000000000000 0.00000000000000 14.007 > 1 4 N 0.50000000000000 0.50000000000000 0.00000000000000 14.007 > 1 5 N 0.00000000000000 0.00000000000000 0.50000000000000 14.007 > 1 6 N 0.50000000000000 0.00000000000000 0.50000000000000 14.007 > 1 7 N 0.00000000000000 0.50000000000000 0.50000000000000 14.007 > 1 8 N 0.50000000000000 0.50000000000000 0.50000000000000 14.007 > 1 *9 F 0.25000000000000 0.00000000000000 0.25000000000000 18.998 > 2 10 F 0.75000000000000 0.00000000000000 0.25000000000000 18.998 > 2 11 F 0.25000000000000 0.50000000000000 0.25000000000000 18.998 > 2 12 F 0.75000000000000 0.50000000000000 0.25000000000000 18.998 > 2 13 F 0.25000000000000 0.00000000000000 0.75000000000000 18.998 > 2 14 F 0.75000000000000 0.00000000000000 0.75000000000000 18.998 > 2 15 F 0.25000000000000 0.50000000000000 0.75000000000000 18.998 > 2 16 F 0.75000000000000 0.50000000000000 0.75000000000000 18.998 > 2 17 F 0.25000000000000 0.25000000000000 0.00000000000000 18.998 > 3 18 F 0.75000000000000 0.25000000000000 0.00000000000000 18.998 > 3 19 F 0.25000000000000 0.75000000000000 0.00000000000000 18.998 > 3 20 F 0.75000000000000 0.75000000000000 0.00000000000000 18.998 > 3 21 F 0.25000000000000 0.25000000000000 0.50000000000000 18.998 > 3 22 F 0.75000000000000 0.25000000000000 0.50000000000000 18.998 > 3 23 F 0.25000000000000 0.75000000000000 0.50000000000000 18.998 > 3 24 F 0.75000000000000 0.75000000000000 0.50000000000000 18.998 > 3 25 F 0.00000000000000 0.25000000000000 0.25000000000000 18.998 > 4 26 F 0.50000000000000 0.25000000000000 0.25000000000000 18.998 > 4 27 F 0.00000000000000 0.75000000000000 0.25000000000000 18.998 > 4 28 F 0.50000000000000 0.75000000000000 0.25000000000000 18.998 > 4 29 F 0.00000000000000 0.25000000000000 0.75000000000000 18.998 > 4 30 F 0.50000000000000 0.25000000000000 0.75000000000000 18.998 > 4 31 F 0.00000000000000 0.75000000000000 0.75000000000000 18.998 > 4 32 F 0.50000000000000 0.75000000000000 0.75000000000000 18.998 > 4 *33 Mg 0.00000000000000 0.25000000000000 0.00000000000000 24.305 > 5 34 Mg 0.50000000000000 0.25000000000000 0.00000000000000 24.305 > 5 35 Mg 0.00000000000000 0.75000000000000 0.00000000000000 24.305 > 5 36 Mg 0.50000000000000 0.75000000000000 0.00000000000000 24.305 > 5 37 Mg 0.00000000000000 0.25000000000000 0.50000000000000 24.305 > 5 38 Mg 0.50000000000000 0.25000000000000 0.50000000000000 24.305 > 5 39 Mg 0.00000000000000 0.75000000000000 0.50000000000000 24.305 > 5 40 Mg 0.50000000000000 0.75000000000000 0.50000000000000 24.305 > 5 41 Mg 0.00000000000000 0.00000000000000 0.25000000000000 24.305 > 6 42 Mg 0.50000000000000 0.00000000000000 0.25000000000000 24.305 > 6 43 Mg 0.00000000000000 0.50000000000000 0.25000000000000 24.305 > 6 44 Mg 0.50000000000000 0.50000000000000 0.25000000000000 24.305 > 6 45 Mg 0.00000000000000 0.00000000000000 0.75000000000000 24.305 > 6 46 Mg 0.50000000000000 0.00000000000000 0.75000000000000 24.305 > 6 47 Mg 0.00000000000000 0.50000000000000 0.75000000000000 24.305 > 6 48 Mg 0.50000000000000 0.50000000000000 0.75000000000000 24.305 > 6 49 Mg 0.25000000000000 0.00000000000000 0.00000000000000 24.305 > 7 50 Mg 0.75000000000000 0.00000000000000 0.00000000000000 24.305 > 7 51 Mg 0.25000000000000 0.50000000000000 0.00000000000000 24.305 > 7 52 Mg 0.75000000000000 0.50000000000000 0.00000000000000 24.305 > 7 53 Mg 0.25000000000000 0.00000000000000 0.50000000000000 24.305 > 7 54 Mg 0.75000000000000 0.00000000000000 0.50000000000000 24.305 > 7 55 Mg 0.25000000000000 0.50000000000000 0.50000000000000 24.305 > 7 56 Mg 0.75000000000000 0.50000000000000 0.50000000000000 24.305 > 7 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.8222107 0.0000000 0.0000000 0.0000000 2.8222107 0.0000000 0.0000000 0.0000000 2.8222107 -------------------------- Born effective charges -------------------------- 1 N -1.9477516 0.0000000 0.0000000 0.0000000 -1.9477516 0.0000000 0.0000000 0.0000000 -1.9477516 2 F -1.6030174 0.0000000 0.0000000 0.0000000 -0.6146697 0.0000000 0.0000000 0.0000000 -1.6030174 3 F -1.6030174 0.0000000 0.0000000 0.0000000 -1.6030174 0.0000000 0.0000000 0.0000000 -0.6146697 4 F -0.6146697 0.0000000 0.0000000 0.0000000 -1.6030174 0.0000000 0.0000000 0.0000000 -1.6030174 5 Mg 1.7987013 0.0000000 0.0000000 0.0000000 2.1710535 0.0000000 0.0000000 0.0000000 1.7987013 6 Mg 1.7987013 0.0000000 0.0000000 0.0000000 1.7987013 0.0000000 0.0000000 0.0000000 2.1710535 7 Mg 2.1710535 0.0000000 0.0000000 0.0000000 1.7987013 0.0000000 0.0000000 0.0000000 1.7987013 ---------------------------------------------------------------------------- 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: 168/168 Permutation basis: 1974/1974 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 80 Number of blocks in projector: 80 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 67 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 5 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 5 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 3 Use standard eigh solver. Tree of FC basis block matrices: - (80, 75), data: False |-- (3, 3), data: True |-- (5, 5), data: True |-- (5, 5), data: True |-- (67, 62), data: True ----- Solver_atoms: 1 -- 56 / 56 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 80 / 80 - Time: 0.015 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.016 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 168/168 Permutation basis: 1974/1974 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 80 Number of blocks in projector: 80 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 67 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 5 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 5 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 3 Use standard eigh solver. Tree of FC basis block matrices: - (80, 75), data: False |-- (3, 3), data: True |-- (5, 5), data: True |-- (5, 5), data: True |-- (67, 62), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:28:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:28:21]------------------------- 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: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pm-3m (221) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.218300840000001 0.000000000000000 0.000000000000000 b 0.000000000000000 4.218300840000001 0.000000000000000 c 0.000000000000000 0.000000000000000 4.218300840000001 Atomic positions (fractional): 1 N 0.00000000000000 0.00000000000000 0.00000000000000 14.007 2 F 0.50000000000000 0.00000000000000 0.50000000000000 18.998 3 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 4 F 0.00000000000000 0.50000000000000 0.50000000000000 18.998 5 Mg 0.00000000000000 0.50000000000000 0.00000000000000 24.305 6 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 7 Mg 0.50000000000000 0.00000000000000 0.00000000000000 24.305 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.436601680000003 0.000000000000000 0.000000000000000 b 0.000000000000000 8.436601680000003 0.000000000000000 c 0.000000000000000 0.000000000000000 8.436601680000003 Atomic positions (fractional): 1 N 0.00000000000000 0.00000000000000 0.00000000000000 14.007 > 1 2 N 0.50000000000000 0.00000000000000 0.00000000000000 14.007 > 1 3 N 0.00000000000000 0.50000000000000 0.00000000000000 14.007 > 1 4 N 0.50000000000000 0.50000000000000 0.00000000000000 14.007 > 1 5 N 0.00000000000000 0.00000000000000 0.50000000000000 14.007 > 1 6 N 0.50000000000000 0.00000000000000 0.50000000000000 14.007 > 1 7 N 0.00000000000000 0.50000000000000 0.50000000000000 14.007 > 1 8 N 0.50000000000000 0.50000000000000 0.50000000000000 14.007 > 1 9 F 0.25000000000000 0.00000000000000 0.25000000000000 18.998 > 9 10 F 0.75000000000000 0.00000000000000 0.25000000000000 18.998 > 9 11 F 0.25000000000000 0.50000000000000 0.25000000000000 18.998 > 9 12 F 0.75000000000000 0.50000000000000 0.25000000000000 18.998 > 9 13 F 0.25000000000000 0.00000000000000 0.75000000000000 18.998 > 9 14 F 0.75000000000000 0.00000000000000 0.75000000000000 18.998 > 9 15 F 0.25000000000000 0.50000000000000 0.75000000000000 18.998 > 9 16 F 0.75000000000000 0.50000000000000 0.75000000000000 18.998 > 9 17 F 0.25000000000000 0.25000000000000 0.00000000000000 18.998 > 17 18 F 0.75000000000000 0.25000000000000 0.00000000000000 18.998 > 17 19 F 0.25000000000000 0.75000000000000 0.00000000000000 18.998 > 17 20 F 0.75000000000000 0.75000000000000 0.00000000000000 18.998 > 17 21 F 0.25000000000000 0.25000000000000 0.50000000000000 18.998 > 17 22 F 0.75000000000000 0.25000000000000 0.50000000000000 18.998 > 17 23 F 0.25000000000000 0.75000000000000 0.50000000000000 18.998 > 17 24 F 0.75000000000000 0.75000000000000 0.50000000000000 18.998 > 17 25 F 0.00000000000000 0.25000000000000 0.25000000000000 18.998 > 25 26 F 0.50000000000000 0.25000000000000 0.25000000000000 18.998 > 25 27 F 0.00000000000000 0.75000000000000 0.25000000000000 18.998 > 25 28 F 0.50000000000000 0.75000000000000 0.25000000000000 18.998 > 25 29 F 0.00000000000000 0.25000000000000 0.75000000000000 18.998 > 25 30 F 0.50000000000000 0.25000000000000 0.75000000000000 18.998 > 25 31 F 0.00000000000000 0.75000000000000 0.75000000000000 18.998 > 25 32 F 0.50000000000000 0.75000000000000 0.75000000000000 18.998 > 25 33 Mg 0.00000000000000 0.25000000000000 0.00000000000000 24.305 > 33 34 Mg 0.50000000000000 0.25000000000000 0.00000000000000 24.305 > 33 35 Mg 0.00000000000000 0.75000000000000 0.00000000000000 24.305 > 33 36 Mg 0.50000000000000 0.75000000000000 0.00000000000000 24.305 > 33 37 Mg 0.00000000000000 0.25000000000000 0.50000000000000 24.305 > 33 38 Mg 0.50000000000000 0.25000000000000 0.50000000000000 24.305 > 33 39 Mg 0.00000000000000 0.75000000000000 0.50000000000000 24.305 > 33 40 Mg 0.50000000000000 0.75000000000000 0.50000000000000 24.305 > 33 41 Mg 0.00000000000000 0.00000000000000 0.25000000000000 24.305 > 41 42 Mg 0.50000000000000 0.00000000000000 0.25000000000000 24.305 > 41 43 Mg 0.00000000000000 0.50000000000000 0.25000000000000 24.305 > 41 44 Mg 0.50000000000000 0.50000000000000 0.25000000000000 24.305 > 41 45 Mg 0.00000000000000 0.00000000000000 0.75000000000000 24.305 > 41 46 Mg 0.50000000000000 0.00000000000000 0.75000000000000 24.305 > 41 47 Mg 0.00000000000000 0.50000000000000 0.75000000000000 24.305 > 41 48 Mg 0.50000000000000 0.50000000000000 0.75000000000000 24.305 > 41 49 Mg 0.25000000000000 0.00000000000000 0.00000000000000 24.305 > 49 50 Mg 0.75000000000000 0.00000000000000 0.00000000000000 24.305 > 49 51 Mg 0.25000000000000 0.50000000000000 0.00000000000000 24.305 > 49 52 Mg 0.75000000000000 0.50000000000000 0.00000000000000 24.305 > 49 53 Mg 0.25000000000000 0.00000000000000 0.50000000000000 24.305 > 49 54 Mg 0.75000000000000 0.00000000000000 0.50000000000000 24.305 > 49 55 Mg 0.25000000000000 0.50000000000000 0.50000000000000 24.305 > 49 56 Mg 0.75000000000000 0.50000000000000 0.50000000000000 24.305 > 49 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.8222107 0.0000000 0.0000000 0.0000000 2.8222107 0.0000000 0.0000000 0.0000000 2.8222107 -------------------------- Born effective charges -------------------------- 1 N -1.9477516 0.0000000 0.0000000 0.0000000 -1.9477516 0.0000000 0.0000000 0.0000000 -1.9477516 2 F -1.6030174 0.0000000 0.0000000 0.0000000 -0.6146697 0.0000000 0.0000000 0.0000000 -1.6030174 3 F -1.6030174 0.0000000 0.0000000 0.0000000 -1.6030174 0.0000000 0.0000000 0.0000000 -0.6146697 4 F -0.6146697 0.0000000 0.0000000 0.0000000 -1.6030174 0.0000000 0.0000000 0.0000000 -1.6030174 5 Mg 1.7987013 0.0000000 0.0000000 0.0000000 2.1710535 0.0000000 0.0000000 0.0000000 1.7987013 6 Mg 1.7987013 0.0000000 0.0000000 0.0000000 1.7987013 0.0000000 0.0000000 0.0000000 2.1710535 7 Mg 2.1710535 0.0000000 0.0000000 0.0000000 1.7987013 0.0000000 0.0000000 0.0000000 1.7987013 ---------------------------------------------------------------------------- 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[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 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] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000032 (zzz) 0.00000032 (zzz) 0.00000032 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:28:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:28:23]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pm-3m (221) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.218300840000001 0.000000000000000 0.000000000000000 b 0.000000000000000 4.218300840000001 0.000000000000000 c 0.000000000000000 0.000000000000000 4.218300840000001 Atomic positions (fractional): 1 N 0.00000000000000 0.00000000000000 0.00000000000000 14.007 2 F 0.50000000000000 0.00000000000000 0.50000000000000 18.998 3 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 4 F 0.00000000000000 0.50000000000000 0.50000000000000 18.998 5 Mg 0.00000000000000 0.50000000000000 0.00000000000000 24.305 6 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 7 Mg 0.50000000000000 0.00000000000000 0.00000000000000 24.305 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.436601680000003 0.000000000000000 0.000000000000000 b 0.000000000000000 8.436601680000003 0.000000000000000 c 0.000000000000000 0.000000000000000 8.436601680000003 Atomic positions (fractional): 1 N 0.00000000000000 0.00000000000000 0.00000000000000 14.007 > 1 2 N 0.50000000000000 0.00000000000000 0.00000000000000 14.007 > 1 3 N 0.00000000000000 0.50000000000000 0.00000000000000 14.007 > 1 4 N 0.50000000000000 0.50000000000000 0.00000000000000 14.007 > 1 5 N 0.00000000000000 0.00000000000000 0.50000000000000 14.007 > 1 6 N 0.50000000000000 0.00000000000000 0.50000000000000 14.007 > 1 7 N 0.00000000000000 0.50000000000000 0.50000000000000 14.007 > 1 8 N 0.50000000000000 0.50000000000000 0.50000000000000 14.007 > 1 9 F 0.25000000000000 0.00000000000000 0.25000000000000 18.998 > 9 10 F 0.75000000000000 0.00000000000000 0.25000000000000 18.998 > 9 11 F 0.25000000000000 0.50000000000000 0.25000000000000 18.998 > 9 12 F 0.75000000000000 0.50000000000000 0.25000000000000 18.998 > 9 13 F 0.25000000000000 0.00000000000000 0.75000000000000 18.998 > 9 14 F 0.75000000000000 0.00000000000000 0.75000000000000 18.998 > 9 15 F 0.25000000000000 0.50000000000000 0.75000000000000 18.998 > 9 16 F 0.75000000000000 0.50000000000000 0.75000000000000 18.998 > 9 17 F 0.25000000000000 0.25000000000000 0.00000000000000 18.998 > 17 18 F 0.75000000000000 0.25000000000000 0.00000000000000 18.998 > 17 19 F 0.25000000000000 0.75000000000000 0.00000000000000 18.998 > 17 20 F 0.75000000000000 0.75000000000000 0.00000000000000 18.998 > 17 21 F 0.25000000000000 0.25000000000000 0.50000000000000 18.998 > 17 22 F 0.75000000000000 0.25000000000000 0.50000000000000 18.998 > 17 23 F 0.25000000000000 0.75000000000000 0.50000000000000 18.998 > 17 24 F 0.75000000000000 0.75000000000000 0.50000000000000 18.998 > 17 25 F 0.00000000000000 0.25000000000000 0.25000000000000 18.998 > 25 26 F 0.50000000000000 0.25000000000000 0.25000000000000 18.998 > 25 27 F 0.00000000000000 0.75000000000000 0.25000000000000 18.998 > 25 28 F 0.50000000000000 0.75000000000000 0.25000000000000 18.998 > 25 29 F 0.00000000000000 0.25000000000000 0.75000000000000 18.998 > 25 30 F 0.50000000000000 0.25000000000000 0.75000000000000 18.998 > 25 31 F 0.00000000000000 0.75000000000000 0.75000000000000 18.998 > 25 32 F 0.50000000000000 0.75000000000000 0.75000000000000 18.998 > 25 33 Mg 0.00000000000000 0.25000000000000 0.00000000000000 24.305 > 33 34 Mg 0.50000000000000 0.25000000000000 0.00000000000000 24.305 > 33 35 Mg 0.00000000000000 0.75000000000000 0.00000000000000 24.305 > 33 36 Mg 0.50000000000000 0.75000000000000 0.00000000000000 24.305 > 33 37 Mg 0.00000000000000 0.25000000000000 0.50000000000000 24.305 > 33 38 Mg 0.50000000000000 0.25000000000000 0.50000000000000 24.305 > 33 39 Mg 0.00000000000000 0.75000000000000 0.50000000000000 24.305 > 33 40 Mg 0.50000000000000 0.75000000000000 0.50000000000000 24.305 > 33 41 Mg 0.00000000000000 0.00000000000000 0.25000000000000 24.305 > 41 42 Mg 0.50000000000000 0.00000000000000 0.25000000000000 24.305 > 41 43 Mg 0.00000000000000 0.50000000000000 0.25000000000000 24.305 > 41 44 Mg 0.50000000000000 0.50000000000000 0.25000000000000 24.305 > 41 45 Mg 0.00000000000000 0.00000000000000 0.75000000000000 24.305 > 41 46 Mg 0.50000000000000 0.00000000000000 0.75000000000000 24.305 > 41 47 Mg 0.00000000000000 0.50000000000000 0.75000000000000 24.305 > 41 48 Mg 0.50000000000000 0.50000000000000 0.75000000000000 24.305 > 41 49 Mg 0.25000000000000 0.00000000000000 0.00000000000000 24.305 > 49 50 Mg 0.75000000000000 0.00000000000000 0.00000000000000 24.305 > 49 51 Mg 0.25000000000000 0.50000000000000 0.00000000000000 24.305 > 49 52 Mg 0.75000000000000 0.50000000000000 0.00000000000000 24.305 > 49 53 Mg 0.25000000000000 0.00000000000000 0.50000000000000 24.305 > 49 54 Mg 0.75000000000000 0.00000000000000 0.50000000000000 24.305 > 49 55 Mg 0.25000000000000 0.50000000000000 0.50000000000000 24.305 > 49 56 Mg 0.75000000000000 0.50000000000000 0.50000000000000 24.305 > 49 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.8222107 0.0000000 0.0000000 0.0000000 2.8222107 0.0000000 0.0000000 0.0000000 2.8222107 -------------------------- Born effective charges -------------------------- 1 N -1.9477516 0.0000000 0.0000000 0.0000000 -1.9477516 0.0000000 0.0000000 0.0000000 -1.9477516 2 F -1.6030174 0.0000000 0.0000000 0.0000000 -0.6146697 0.0000000 0.0000000 0.0000000 -1.6030174 3 F -1.6030174 0.0000000 0.0000000 0.0000000 -1.6030174 0.0000000 0.0000000 0.0000000 -0.6146697 4 F -0.6146697 0.0000000 0.0000000 0.0000000 -1.6030174 0.0000000 0.0000000 0.0000000 -1.6030174 5 Mg 1.7987013 0.0000000 0.0000000 0.0000000 2.1710535 0.0000000 0.0000000 0.0000000 1.7987013 6 Mg 1.7987013 0.0000000 0.0000000 0.0000000 1.7987013 0.0000000 0.0000000 0.0000000 2.1710535 7 Mg 2.1710535 0.0000000 0.0000000 0.0000000 1.7987013 0.0000000 0.0000000 0.0000000 1.7987013 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000032 (zzz) 0.00000032 (zzz) 0.00000032 (zzz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- 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 ... [ 12 12 12 ] 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: 0.98, Number of G-points: 305, Lambda: 0.17 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/84) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 84 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 5.713 ( 0.000 0.000 0.000) 0.000 5.713 ( 0.000 0.000 0.000) 0.000 5.713 ( 0.000 0.000 0.000) 0.000 6.256 ( 0.000 0.000 0.000) 0.000 6.256 ( 0.000 0.000 0.000) 0.000 6.256 ( 0.000 0.000 0.000) 0.000 9.449 ( 0.000 0.000 0.000) 0.000 9.449 ( 0.000 0.000 0.000) 0.000 9.449 ( 0.000 0.000 0.000) 0.000 9.524 ( 0.000 0.000 0.000) 0.000 9.524 ( 0.000 0.000 0.000) 0.000 9.524 ( 0.000 0.000 0.000) 0.000 11.716 ( 0.000 0.000 0.000) 0.000 11.716 ( 0.000 0.000 0.000) 0.000 11.716 ( 0.000 0.000 0.000) 0.000 17.450 ( 0.000 0.000 0.000) 0.000 17.450 ( 0.000 0.000 0.000) 0.000 17.450 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/84) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.020 ( 50.430 0.000 0.000) 50.430 1.020 ( 50.430 0.000 0.000) 50.430 1.642 ( 81.221 0.000 0.000) 81.221 5.730 ( 0.967 0.000 0.000) 0.967 5.730 ( 0.967 0.000 0.000) 0.967 5.931 ( 5.489 0.000 0.000) 5.489 6.303 ( 5.442 0.000 0.000) 5.442 6.303 ( 5.442 0.000 0.000) 5.442 6.400 ( 14.242 0.000 0.000) 14.242 9.452 ( 0.304 0.000 0.000) 0.304 9.452 ( 0.304 0.000 0.000) 0.304 9.530 ( 0.590 0.000 0.000) 0.590 9.531 ( 0.743 0.000 0.000) 0.743 9.531 ( 0.743 0.000 0.000) 0.743 11.678 ( -3.913 0.000 0.000) 3.913 11.678 ( -3.913 0.000 0.000) 3.913 11.733 ( 8.429 0.000 0.000) 8.429 13.599 ( -3.222 0.000 0.000) 3.222 17.442 ( -0.845 0.000 0.000) 0.845 17.442 ( -0.845 0.000 0.000) 0.845 20.431 ( -8.513 0.000 0.000) 8.513 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.972 ( 45.538 0.000 0.000) 45.538 1.972 ( 45.538 0.000 0.000) 45.538 3.159 ( 70.528 0.000 0.000) 70.528 5.712 ( -3.437 0.000 0.000) 3.437 5.712 ( -3.437 0.000 0.000) 3.437 6.120 ( 14.858 0.000 0.000) 14.858 6.499 ( 14.566 0.000 0.000) 14.566 6.499 ( 14.566 0.000 0.000) 14.566 6.789 ( 24.174 0.000 0.000) 24.174 9.456 ( 0.027 0.000 0.000) 0.027 9.456 ( 0.027 0.000 0.000) 0.027 9.542 ( 0.350 0.000 0.000) 0.350 9.556 ( 1.872 0.000 0.000) 1.872 9.556 ( 1.872 0.000 0.000) 1.872 11.564 ( -7.457 0.000 0.000) 7.457 11.564 ( -7.457 0.000 0.000) 7.457 11.908 ( 6.563 0.000 0.000) 6.563 13.559 ( 1.314 0.000 0.000) 1.314 17.418 ( -1.489 0.000 0.000) 1.489 17.418 ( -1.489 0.000 0.000) 1.489 20.184 ( -16.262 0.000 0.000) 16.262 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.808 ( 38.936 0.000 0.000) 38.936 2.808 ( 38.936 0.000 0.000) 38.936 4.335 ( 46.066 0.000 0.000) 46.066 5.591 ( -8.654 0.000 0.000) 8.654 5.591 ( -8.654 0.000 0.000) 8.654 6.590 ( 34.683 0.000 0.000) 34.683 6.858 ( 20.885 0.000 0.000) 20.885 6.858 ( 20.885 0.000 0.000) 20.885 7.315 ( 27.984 0.000 0.000) 27.984 9.453 ( -0.391 0.000 0.000) 0.391 9.453 ( -0.391 0.000 0.000) 0.391 9.535 ( -1.216 0.000 0.000) 1.216 9.603 ( 2.796 0.000 0.000) 2.796 9.603 ( 2.796 0.000 0.000) 2.796 11.389 ( -10.074 0.000 0.000) 10.074 11.389 ( -10.074 0.000 0.000) 10.074 11.871 ( -12.122 0.000 0.000) 12.122 13.741 ( 17.994 0.000 0.000) 17.994 17.385 ( -1.761 0.000 0.000) 1.761 17.385 ( -1.761 0.000 0.000) 1.761 19.801 ( -22.110 0.000 0.000) 22.110 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.508 ( 31.972 0.000 0.000) 31.972 3.508 ( 31.972 0.000 0.000) 31.972 4.962 ( 19.518 0.000 0.000) 19.518 5.378 ( -12.707 0.000 0.000) 12.707 5.378 ( -12.707 0.000 0.000) 12.707 7.280 ( 20.662 0.000 0.000) 20.662 7.280 ( 20.662 0.000 0.000) 20.662 7.488 ( 53.651 0.000 0.000) 53.651 7.856 ( 25.920 0.000 0.000) 25.920 9.442 ( -0.632 0.000 0.000) 0.632 9.442 ( -0.632 0.000 0.000) 0.632 9.486 ( -3.861 0.000 0.000) 3.861 9.662 ( 3.088 0.000 0.000) 3.088 9.662 ( 3.088 0.000 0.000) 3.088 11.179 ( -10.716 0.000 0.000) 10.716 11.179 ( -10.716 0.000 0.000) 10.716 11.439 ( -30.301 0.000 0.000) 30.301 14.216 ( 27.495 0.000 0.000) 27.495 17.352 ( -1.562 0.000 0.000) 1.562 17.352 ( -1.562 0.000 0.000) 1.562 19.337 ( -23.882 0.000 0.000) 23.882 ======================= Grid point 5 (6/84) ======================= q-point: ( 0.42 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.066 ( 24.047 0.000 0.000) 24.047 4.066 ( 24.047 0.000 0.000) 24.047 5.100 ( -14.742 0.000 0.000) 14.742 5.100 ( -14.742 0.000 0.000) 14.742 5.204 ( 6.739 0.000 0.000) 6.739 7.627 ( 13.197 0.000 0.000) 13.197 7.627 ( 13.197 0.000 0.000) 13.197 8.300 ( 17.780 0.000 0.000) 17.780 8.590 ( 55.175 0.000 0.000) 55.175 9.389 ( -5.458 0.000 0.000) 5.458 9.430 ( -0.554 0.000 0.000) 0.554 9.430 ( -0.554 0.000 0.000) 0.554 9.718 ( 2.340 0.000 0.000) 2.340 9.718 ( 2.340 0.000 0.000) 2.340 10.722 ( -41.032 0.000 0.000) 41.032 10.990 ( -7.610 0.000 0.000) 7.610 10.990 ( -7.610 0.000 0.000) 7.610 14.720 ( 20.882 0.000 0.000) 20.882 17.326 ( -0.918 0.000 0.000) 0.918 17.326 ( -0.918 0.000 0.000) 0.918 18.911 ( -17.436 0.000 0.000) 17.436 ======================= Grid point 6 (7/84) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.363 ( 0.000 0.000 0.000) 0.000 4.363 ( 0.000 0.000 0.000) 0.000 4.895 ( -0.000 0.000 0.000) 0.000 4.895 ( -0.000 0.000 0.000) 0.000 5.267 ( 0.000 0.000 0.000) 0.000 7.763 ( 0.000 0.000 0.000) 0.000 7.763 ( 0.000 0.000 0.000) 0.000 8.493 ( 0.000 0.000 0.000) 0.000 9.319 ( 0.000 0.000 0.000) 0.000 9.414 ( 0.000 0.000 0.000) 0.000 9.424 ( 0.000 0.000 0.000) 0.000 9.424 ( 0.000 0.000 0.000) 0.000 9.744 ( 0.000 0.000 0.000) 0.000 9.744 ( 0.000 0.000 0.000) 0.000 10.041 ( -0.000 0.000 0.000) 0.000 10.910 ( 0.000 0.000 0.000) 0.000 10.910 ( 0.000 0.000 0.000) 0.000 14.943 ( 0.000 0.000 0.000) 0.000 17.317 ( 0.000 0.000 0.000) 0.000 17.317 ( 0.000 0.000 0.000) 0.000 18.725 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 14 (8/84) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.442 ( 35.358 35.358 0.000) 50.004 1.449 ( 36.131 36.131 0.000) 51.097 2.277 ( 54.145 54.145 0.000) 76.572 5.683 ( -1.414 -1.414 0.000) 2.000 5.763 ( 2.488 2.488 0.000) 3.518 6.038 ( 7.117 7.117 0.000) 10.065 6.305 ( 2.273 2.273 0.000) 3.214 6.335 ( 3.874 3.874 0.000) 5.478 6.601 ( 18.096 18.096 0.000) 25.591 9.383 ( -3.253 -3.253 0.000) 4.600 9.458 ( 0.443 0.443 0.000) 0.627 9.479 ( -2.336 -2.336 0.000) 3.304 9.536 ( 0.591 0.591 0.000) 0.836 9.587 ( 2.870 2.870 0.000) 4.058 11.638 ( -3.936 -3.936 0.000) 5.567 11.691 ( -1.257 -1.257 0.000) 1.778 11.816 ( 8.564 8.564 0.000) 12.111 13.531 ( -5.030 -5.030 0.000) 7.113 17.420 ( -1.366 -1.366 0.000) 1.932 17.433 ( -0.844 -0.844 0.000) 1.194 20.393 ( -6.151 -6.151 0.000) 8.698 ======================= Grid point 15 (9/84) ======================= q-point: ( 0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.214 ( 40.282 21.993 0.000) 45.894 2.235 ( 40.858 24.494 0.000) 47.637 3.449 ( 59.321 27.963 0.000) 65.581 5.679 ( 0.107 -3.391 0.000) 3.393 5.778 ( -2.014 6.160 0.000) 6.481 6.156 ( 5.503 6.627 0.000) 8.614 6.474 ( 15.821 -2.365 0.000) 15.997 6.496 ( 13.107 0.129 0.000) 13.107 7.066 ( 27.992 24.458 0.000) 37.172 9.354 ( -0.114 -8.783 0.000) 8.783 9.436 ( -2.005 -4.950 0.000) 5.340 9.465 ( 0.177 0.788 0.000) 0.807 9.558 ( 1.697 0.210 0.000) 1.710 9.642 ( 2.532 4.013 0.000) 4.745 11.524 ( -7.507 -4.010 0.000) 8.511 11.604 ( -7.048 2.800 0.000) 7.583 12.016 ( 8.594 9.920 0.000) 13.124 13.460 ( -0.051 -8.342 0.000) 8.342 17.396 ( -1.042 -1.753 0.000) 2.039 17.410 ( -1.487 -0.841 0.000) 1.709 20.175 ( -15.453 -2.445 0.000) 15.645 ======================= Grid point 16 (10/84) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.982 ( 36.842 15.569 0.000) 39.996 3.010 ( 36.951 19.254 0.000) 41.666 4.462 ( 39.978 13.491 0.000) 42.193 5.645 ( -4.276 3.901 0.000) 5.788 5.674 ( -8.195 8.299 0.000) 11.663 6.352 ( 16.087 -11.711 0.000) 19.899 6.838 ( 20.435 -1.984 0.000) 20.531 6.919 ( 29.208 0.156 0.000) 29.208 7.668 ( 31.967 30.165 0.000) 43.952 9.363 ( 0.724 -11.151 0.000) 11.174 9.398 ( -1.787 -6.021 0.000) 6.281 9.463 ( -0.333 1.019 0.000) 1.072 9.602 ( 2.705 -0.080 0.000) 2.706 9.683 ( 1.552 4.244 0.000) 4.519 11.348 ( -10.158 -4.146 0.000) 10.972 11.425 ( -10.895 3.255 0.000) 11.370 12.021 ( -9.925 13.355 0.000) 16.639 13.625 ( 17.637 -10.037 0.000) 20.293 17.377 ( -1.758 -0.837 0.000) 1.948 17.381 ( -0.335 -0.455 0.000) 0.565 19.800 ( -21.995 -0.872 0.000) 22.013 ======================= Grid point 17 (11/84) ======================= q-point: ( 0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.657 ( 31.358 12.473 0.000) 33.747 3.684 ( 31.187 16.799 0.000) 35.424 4.972 ( 12.309 4.218 0.000) 13.012 5.465 ( -12.765 8.849 0.000) 15.533 5.524 ( -6.648 12.656 0.000) 14.296 6.751 ( 21.319 -29.162 0.000) 36.124 7.256 ( 20.641 -2.454 0.000) 20.787 7.627 ( 41.294 -0.055 0.000) 41.294 8.298 ( 31.308 34.085 0.000) 46.281 9.345 ( -2.681 -10.068 0.000) 10.419 9.394 ( 1.314 -6.517 0.000) 6.648 9.453 ( -0.617 1.095 0.000) 1.257 9.660 ( 3.040 -0.223 0.000) 3.048 9.701 ( 0.317 3.445 0.000) 3.459 11.136 ( -10.833 -4.353 0.000) 11.675 11.176 ( -14.527 1.641 0.000) 14.620 11.659 ( -24.307 18.064 0.000) 30.284 14.089 ( 26.483 -10.853 0.000) 28.620 17.343 ( -1.560 -0.833 0.000) 1.769 17.390 ( 1.388 3.085 0.000) 3.383 19.331 ( -24.638 -0.949 0.000) 24.657 ======================= Grid point 18 (12/84) ======================= q-point: ( 0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.220 ( 25.644 11.048 0.000) 27.923 4.239 ( 24.685 16.364 0.000) 29.617 4.983 ( -9.726 0.535 0.000) 9.741 5.179 ( -15.767 8.214 0.000) 17.779 5.448 ( -0.682 15.588 0.000) 15.603 7.103 ( 13.003 -35.712 0.000) 38.006 7.603 ( 13.282 -2.360 0.000) 13.490 8.417 ( 33.747 -0.304 0.000) 33.748 8.896 ( 28.473 23.432 0.000) 36.875 9.273 ( -4.567 -8.374 0.000) 9.539 9.439 ( 4.222 -2.396 0.000) 4.855 9.441 ( -0.554 1.109 0.000) 1.240 9.698 ( -0.584 1.725 0.000) 1.821 9.716 ( 2.324 -0.287 0.000) 2.342 10.801 ( -25.160 8.958 0.000) 26.707 10.945 ( -7.721 -4.599 0.000) 8.987 11.205 ( -16.976 18.594 0.000) 25.178 14.564 ( 19.102 -13.338 0.000) 23.298 17.318 ( -0.917 -0.831 0.000) 1.238 17.438 ( 3.254 9.487 0.000) 10.030 18.878 ( -19.277 -3.237 0.000) 19.547 ======================= Grid point 19 (13/84) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.568 ( 0.000 19.967 0.000) 19.967 4.634 ( 0.000 26.258 0.000) 26.258 4.713 ( -0.000 -13.620 0.000) 13.620 4.938 ( -0.000 4.264 0.000) 4.264 5.450 ( 0.000 13.801 0.000) 13.801 7.235 ( 0.000 -37.390 0.000) 37.390 7.740 ( 0.000 -2.254 0.000) 2.254 8.788 ( 0.000 14.555 0.000) 14.555 9.169 ( 0.000 -10.492 0.000) 10.492 9.244 ( 0.000 -8.901 0.000) 8.901 9.435 ( 0.000 1.108 0.000) 1.108 9.615 ( 0.000 -9.674 0.000) 9.674 9.660 ( 0.000 11.914 0.000) 11.914 9.741 ( 0.000 -0.297 0.000) 0.297 10.400 ( -0.000 32.472 0.000) 32.472 10.863 ( 0.000 -4.730 0.000) 4.730 11.044 ( 0.000 11.795 0.000) 11.795 14.765 ( 0.000 -15.091 0.000) 15.091 17.309 ( 0.000 -0.830 0.000) 0.830 17.482 ( 0.000 14.356 0.000) 14.356 18.666 ( 0.000 -5.856 0.000) 5.856 ======================= Grid point 28 (14/84) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.738 ( 29.292 29.292 0.000) 41.425 2.832 ( 33.555 33.555 0.000) 47.454 4.155 ( 39.828 39.828 0.000) 56.325 5.621 ( -1.257 -1.257 0.000) 1.778 5.906 ( 4.725 4.725 0.000) 6.682 6.408 ( 2.626 2.626 0.000) 3.714 6.410 ( 11.893 11.893 0.000) 16.820 6.544 ( 6.442 6.442 0.000) 9.111 7.653 ( 33.279 33.279 0.000) 47.064 9.201 ( -5.840 -5.840 0.000) 8.259 9.348 ( -3.861 -3.861 0.000) 5.460 9.482 ( 0.784 0.784 0.000) 1.109 9.568 ( 1.020 1.020 0.000) 1.442 9.711 ( 3.024 3.024 0.000) 4.276 11.408 ( -7.669 -7.669 0.000) 10.845 11.612 ( -2.979 -2.979 0.000) 4.212 12.245 ( 10.655 10.655 0.000) 15.069 13.319 ( -3.039 -3.039 0.000) 4.298 17.366 ( -0.941 -0.941 0.000) 1.331 17.386 ( -1.482 -1.482 0.000) 2.096 20.041 ( -11.465 -11.465 0.000) 16.214 ======================= Grid point 29 (15/84) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.325 ( 29.260 17.506 0.000) 34.098 3.497 ( 32.848 28.217 0.000) 43.304 4.869 ( 28.784 26.374 0.000) 39.040 5.660 ( 5.649 -2.625 0.000) 6.229 5.901 ( -5.223 13.758 0.000) 14.716 6.323 ( -3.899 8.987 0.000) 9.797 6.792 ( 17.886 -2.018 0.000) 18.000 6.893 ( 30.473 -1.282 0.000) 30.500 8.324 ( 33.227 33.537 0.000) 47.210 9.123 ( -2.368 -11.469 0.000) 11.711 9.290 ( -1.903 -4.938 0.000) 5.292 9.490 ( -0.031 1.571 0.000) 1.571 9.602 ( 2.307 0.123 0.000) 2.311 9.764 ( 2.567 4.559 0.000) 5.232 11.227 ( -10.427 -7.964 0.000) 13.120 11.479 ( -10.167 0.962 0.000) 10.212 12.295 ( -7.175 11.151 0.000) 13.260 13.460 ( 17.796 -2.857 0.000) 18.024 17.353 ( -1.753 -1.475 0.000) 2.291 17.369 ( 1.498 -0.574 0.000) 1.604 19.728 ( -19.820 -7.197 0.000) 21.086 ======================= Grid point 30 (16/84) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 518 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.865 ( 24.698 6.486 0.000) 25.536 4.109 ( 28.883 24.457 0.000) 37.847 5.225 ( 8.849 20.847 0.000) 22.647 5.727 ( -11.858 17.470 0.000) 21.114 5.795 ( 4.224 11.457 0.000) 12.211 6.308 ( 4.047 -11.670 0.000) 12.352 7.186 ( 20.366 -4.434 0.000) 20.843 7.595 ( 39.255 -2.066 0.000) 39.309 8.889 ( 20.805 20.583 0.000) 29.267 9.103 ( 1.139 -11.976 0.000) 12.030 9.274 ( 0.263 -5.419 0.000) 5.426 9.484 ( -0.538 1.894 0.000) 1.969 9.654 ( 2.867 -0.329 0.000) 2.886 9.828 ( 4.366 11.391 0.000) 12.199 11.009 ( -11.207 -8.414 0.000) 14.014 11.237 ( -13.118 3.229 0.000) 13.510 12.023 ( -18.236 16.263 0.000) 24.434 13.913 ( 24.712 -3.332 0.000) 24.936 17.320 ( -1.555 -1.469 0.000) 2.139 17.440 ( 6.075 1.526 0.000) 6.264 19.280 ( -24.833 -4.800 0.000) 25.293 ======================= Grid point 31 (17/84) ======================= q-point: ( 0.42 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.271 ( 15.524 -5.769 0.000) 16.561 4.636 ( 24.506 21.472 0.000) 32.582 5.316 ( 1.910 29.966 0.000) 30.027 5.446 ( -16.372 19.520 0.000) 25.477 5.778 ( -3.696 18.445 0.000) 18.812 6.450 ( 7.464 -28.357 0.000) 29.323 7.535 ( 13.526 -4.453 0.000) 14.240 8.367 ( 36.632 -3.617 0.000) 36.810 9.037 ( 0.379 -9.236 0.000) 9.244 9.173 ( -1.811 -1.189 0.000) 2.166 9.326 ( 5.863 -7.538 0.000) 9.550 9.472 ( -0.547 1.964 0.000) 2.039 9.708 ( 2.279 -0.489 0.000) 2.331 9.908 ( 1.031 16.310 0.000) 16.343 10.810 ( -8.081 -8.956 0.000) 12.063 11.057 ( -1.565 14.252 0.000) 14.338 11.627 ( -20.952 23.346 0.000) 31.369 14.336 ( 16.263 -5.979 0.000) 17.328 17.295 ( -0.915 -1.464 0.000) 1.726 17.615 ( 11.156 6.753 0.000) 13.041 18.788 ( -23.258 -5.834 0.000) 23.978 ======================= Grid point 32 (18/84) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.434 ( 0.000 -14.044 0.000) 14.044 5.057 ( 0.000 7.659 0.000) 7.659 5.105 ( -0.000 32.939 0.000) 32.939 5.331 ( 0.000 42.270 0.000) 42.270 5.730 ( 0.000 13.661 0.000) 13.661 6.530 ( 0.000 -31.671 0.000) 31.671 7.676 ( 0.000 -4.243 0.000) 4.243 8.918 ( 0.000 -0.764 0.000) 0.764 8.986 ( -0.000 -7.737 0.000) 7.737 9.042 ( -0.000 -10.879 0.000) 10.879 9.407 ( -0.000 -10.424 0.000) 10.424 9.466 ( 0.000 1.967 0.000) 1.967 9.733 ( 0.000 -0.504 0.000) 0.504 9.871 ( 0.000 9.168 0.000) 9.168 10.724 ( 0.000 -9.252 0.000) 9.252 11.201 ( -0.000 45.567 0.000) 45.567 11.266 ( 0.000 7.580 0.000) 7.580 14.504 ( 0.000 -7.552 0.000) 7.552 17.286 ( 0.000 -1.462 0.000) 1.462 17.777 ( 0.000 13.405 0.000) 13.405 18.501 ( -0.000 -10.540 0.000) 10.540 ======================= Grid point 42 (19/84) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.652 ( 15.509 15.509 0.000) 21.934 4.066 ( 28.295 28.295 0.000) 40.015 5.397 ( 23.371 23.371 0.000) 33.051 5.622 ( 1.218 1.218 0.000) 1.723 6.140 ( 7.332 7.332 0.000) 10.369 6.534 ( 5.032 5.032 0.000) 7.116 6.818 ( 7.061 7.061 0.000) 9.986 6.999 ( 17.995 17.995 0.000) 25.449 8.889 ( 20.890 20.890 0.000) 29.543 8.938 ( -7.049 -7.049 0.000) 9.969 9.213 ( -2.664 -2.664 0.000) 3.767 9.517 ( 0.953 0.953 0.000) 1.348 9.613 ( 1.173 1.173 0.000) 1.659 9.904 ( 10.770 10.770 0.000) 15.231 11.039 ( -10.918 -10.918 0.000) 15.441 11.423 ( -7.038 -7.038 0.000) 9.954 12.370 ( -2.859 -2.859 0.000) 4.043 13.618 ( 18.054 18.054 0.000) 25.533 17.321 ( -1.745 -1.745 0.000) 2.468 17.373 ( 1.466 1.466 0.000) 2.073 19.502 ( -15.590 -15.590 0.000) 22.047 ======================= Grid point 43 (20/84) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.928 ( 11.997 1.228 0.000) 12.060 4.590 ( 24.448 23.204 0.000) 33.707 5.621 ( 5.551 10.579 0.000) 11.947 5.845 ( 14.936 3.374 0.000) 15.312 6.133 ( -6.567 22.491 0.000) 23.430 6.488 ( -6.524 24.374 0.000) 25.232 7.093 ( 18.315 -4.397 0.000) 18.836 7.583 ( 36.258 2.253 0.000) 36.328 8.844 ( -2.547 -10.434 0.000) 10.741 9.105 ( 2.467 0.115 0.000) 2.469 9.187 ( -0.256 -3.477 0.000) 3.486 9.524 ( -0.192 2.033 0.000) 2.042 9.649 ( 2.373 -0.084 0.000) 2.375 10.162 ( 11.439 19.215 0.000) 22.362 10.809 ( -11.901 -11.670 0.000) 16.668 11.237 ( -9.203 -4.950 0.000) 10.450 12.269 ( -5.874 10.390 0.000) 11.936 14.049 ( 22.538 16.709 0.000) 28.056 17.288 ( -1.549 -1.737 0.000) 2.327 17.452 ( 7.219 0.179 0.000) 7.222 19.122 ( -22.426 -11.414 0.000) 25.164 ======================= Grid point 44 (21/84) ======================= q-point: ( 0.42 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.111 ( 6.307 -8.649 0.000) 10.704 5.017 ( 18.092 16.587 0.000) 24.544 5.757 ( 7.668 1.292 0.000) 7.776 5.951 ( -10.454 30.315 0.000) 32.067 6.065 ( 7.336 1.630 0.000) 7.515 6.335 ( -8.103 35.547 0.000) 36.459 7.432 ( 13.818 -5.852 0.000) 15.006 8.298 ( 33.460 -2.944 0.000) 33.590 8.826 ( 0.282 -10.730 0.000) 10.734 9.058 ( -6.684 -9.523 0.000) 11.635 9.204 ( 2.443 -4.253 0.000) 4.904 9.516 ( -0.492 2.373 0.000) 2.424 9.697 ( 2.182 -0.537 0.000) 2.247 10.182 ( -9.462 10.391 0.000) 14.053 10.595 ( -8.774 -12.605 0.000) 15.358 11.184 ( 3.941 -4.434 0.000) 5.932 12.161 ( -4.756 31.024 0.000) 31.387 14.423 ( 13.849 14.955 0.000) 20.382 17.263 ( -0.911 -1.731 0.000) 1.956 17.677 ( 15.536 -0.330 0.000) 15.540 18.643 ( -25.068 -9.108 0.000) 26.671 ======================= Grid point 45 (22/84) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.173 ( 0.000 -12.038 0.000) 12.038 5.229 ( 0.000 9.435 0.000) 9.435 5.812 ( 0.000 37.318 0.000) 37.318 5.858 ( 0.000 -9.956 0.000) 9.956 6.138 ( 0.000 1.197 0.000) 1.197 6.230 ( 0.000 47.082 0.000) 47.082 7.577 ( 0.000 -5.589 0.000) 5.589 8.778 ( 0.000 -12.393 0.000) 12.393 8.830 ( -0.000 -10.428 0.000) 10.428 8.871 ( 0.000 -3.793 0.000) 3.793 9.251 ( -0.000 -4.990 0.000) 4.990 9.510 ( 0.000 2.416 0.000) 2.416 9.722 ( 0.000 -0.566 0.000) 0.566 10.017 ( 0.000 5.574 0.000) 5.574 10.501 ( 0.000 -13.148 0.000) 13.148 11.253 ( 0.000 -9.616 0.000) 9.616 12.107 ( 0.000 44.464 0.000) 44.464 14.563 ( 0.000 13.980 0.000) 13.980 17.253 ( 0.000 -1.729 0.000) 1.729 17.960 ( 0.000 4.495 0.000) 4.495 18.263 ( -0.000 -13.190 0.000) 13.190 ======================= Grid point 56 (23/84) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.946 ( 0.850 0.850 0.000) 1.201 5.003 ( 18.269 18.269 0.000) 25.836 5.614 ( -2.688 -2.688 0.000) 3.801 6.073 ( 12.083 12.083 0.000) 17.088 6.514 ( 11.896 11.896 0.000) 16.824 6.946 ( 16.149 16.149 0.000) 22.838 7.078 ( 5.824 5.824 0.000) 8.236 7.780 ( 20.036 20.036 0.000) 28.335 8.680 ( -5.701 -5.701 0.000) 8.063 9.017 ( -7.489 -7.489 0.000) 10.591 9.141 ( -1.053 -1.053 0.000) 1.490 9.556 ( 0.992 0.992 0.000) 1.403 9.657 ( 1.013 1.013 0.000) 1.433 10.446 ( 6.431 6.431 0.000) 9.095 10.560 ( -12.986 -12.986 0.000) 18.365 11.041 ( -12.122 -12.122 0.000) 17.143 12.514 ( 14.489 14.489 0.000) 20.491 14.470 ( 22.760 22.760 0.000) 32.188 17.254 ( -1.542 -1.542 0.000) 2.181 17.479 ( 3.641 3.641 0.000) 5.150 18.827 ( -18.308 -18.308 0.000) 25.892 ======================= Grid point 57 (24/84) ======================= q-point: ( 0.42 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.962 ( 0.694 -6.128 0.000) 6.168 5.299 ( 11.148 12.104 0.000) 16.455 5.587 ( -0.351 -9.198 0.000) 9.205 6.254 ( 6.175 10.714 0.000) 12.367 6.568 ( -2.592 30.081 0.000) 30.193 7.107 ( 2.914 37.025 0.000) 37.139 7.315 ( 13.360 -5.548 0.000) 14.466 8.269 ( 22.819 0.501 0.000) 22.824 8.630 ( 0.504 -9.012 0.000) 9.026 8.869 ( -5.649 -7.724 0.000) 9.569 9.145 ( 1.617 -1.924 0.000) 2.513 9.562 ( -0.152 2.247 0.000) 2.252 9.688 ( 1.848 -0.316 0.000) 1.875 10.324 ( -9.944 -14.417 0.000) 17.514 10.325 ( -15.918 4.406 0.000) 16.516 10.915 ( -0.485 -20.151 0.000) 20.157 12.787 ( 11.409 30.200 0.000) 32.283 14.851 ( 14.076 25.359 0.000) 29.004 17.230 ( -0.907 -1.537 0.000) 1.784 17.634 ( 12.608 -2.775 0.000) 12.909 18.417 ( -22.490 -13.936 0.000) 26.458 ======================= Grid point 58 (25/84) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.969 ( 0.000 -8.423 0.000) 8.423 5.415 ( 0.000 8.940 0.000) 8.940 5.586 ( 0.000 -11.774 0.000) 11.774 6.315 ( 0.000 10.342 0.000) 10.342 6.528 ( 0.000 33.913 0.000) 33.913 7.129 ( 0.000 42.393 0.000) 42.393 7.463 ( 0.000 -5.690 0.000) 5.690 8.496 ( 0.000 -14.548 0.000) 14.548 8.631 ( -0.000 -9.608 0.000) 9.608 8.850 ( 0.000 2.068 0.000) 2.068 9.187 ( 0.000 -2.047 0.000) 2.047 9.559 ( 0.000 2.549 0.000) 2.549 9.711 ( 0.000 -0.477 0.000) 0.477 10.096 ( 0.000 2.611 0.000) 2.611 10.215 ( 0.000 -15.363 0.000) 15.363 10.922 ( 0.000 -22.093 0.000) 22.093 12.908 ( 0.000 35.563 0.000) 35.563 14.992 ( 0.000 26.712 0.000) 26.712 17.220 ( 0.000 -1.535 0.000) 1.535 17.951 ( 0.000 -5.084 0.000) 5.084 17.999 ( -0.000 -12.943 0.000) 12.943 ======================= Grid point 70 (26/84) ======================= q-point: ( 0.42 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.873 ( -2.898 -2.898 0.000) 4.098 5.459 ( -3.893 -3.893 0.000) 5.506 5.492 ( 7.083 7.083 0.000) 10.016 6.424 ( 6.119 6.119 0.000) 8.653 7.035 ( 12.674 12.674 0.000) 17.924 7.260 ( 3.250 3.250 0.000) 4.597 7.666 ( 17.859 17.859 0.000) 25.257 8.291 ( -0.827 -0.827 0.000) 1.170 8.486 ( -4.507 -4.507 0.000) 6.374 8.847 ( 7.078 7.078 0.000) 10.010 9.127 ( 0.368 0.368 0.000) 0.521 9.600 ( 1.414 1.414 0.000) 1.999 9.689 ( 0.584 0.584 0.000) 0.826 10.055 ( -11.758 -11.758 0.000) 16.628 10.331 ( -8.163 -8.163 0.000) 11.544 10.519 ( -12.938 -12.938 0.000) 18.298 13.282 ( 18.401 18.401 0.000) 26.024 15.310 ( 18.553 18.553 0.000) 26.239 17.205 ( -0.904 -0.904 0.000) 1.278 17.623 ( 3.101 3.101 0.000) 4.386 18.103 ( -17.092 -17.092 0.000) 24.172 ======================= Grid point 71 (27/84) ======================= q-point: (-0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.845 ( 0.000 -4.152 0.000) 4.152 5.423 ( 0.000 -5.048 0.000) 5.048 5.564 ( 0.000 5.658 0.000) 5.658 6.486 ( 0.000 6.388 0.000) 6.388 7.096 ( 0.000 21.907 0.000) 21.907 7.365 ( -0.000 -3.814 0.000) 3.814 7.834 ( 0.000 27.227 0.000) 27.227 8.251 ( -0.000 -9.403 0.000) 9.403 8.450 ( 0.000 -8.834 0.000) 8.834 8.977 ( 0.000 10.831 0.000) 10.831 9.159 ( 0.000 -0.909 0.000) 0.909 9.614 ( 0.000 3.239 0.000) 3.239 9.704 ( 0.000 -0.270 0.000) 0.270 9.920 ( 0.000 -13.611 0.000) 13.611 10.125 ( 0.000 0.226 0.000) 0.226 10.455 ( 0.000 -22.792 0.000) 22.792 13.470 ( 0.000 20.332 0.000) 20.332 15.504 ( 0.000 22.162 0.000) 22.162 17.196 ( 0.000 -0.903 0.000) 0.903 17.779 ( 0.000 -8.549 0.000) 8.549 17.797 ( -0.000 -8.836 0.000) 8.836 ======================= Grid point 90 (28/84) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.804 ( 0.000 0.000 0.000) 0.000 5.375 ( 0.000 0.000 0.000) 0.000 5.623 ( -0.000 -0.000 0.000) 0.000 6.552 ( 0.000 0.000 0.000) 0.000 7.326 ( 0.000 0.000 0.000) 0.000 7.326 ( 0.000 0.000 0.000) 0.000 8.153 ( -0.000 -0.000 0.000) 0.000 8.153 ( 0.000 0.000 0.000) 0.000 8.307 ( 0.000 0.000 0.000) 0.000 9.150 ( 0.000 0.000 0.000) 0.000 9.150 ( 0.000 0.000 0.000) 0.000 9.701 ( -0.000 -0.000 0.000) 0.000 9.701 ( 0.000 0.000 0.000) 0.000 9.719 ( 0.000 0.000 0.000) 0.000 10.088 ( 0.000 0.000 0.000) 0.000 10.206 ( 0.000 0.000 0.000) 0.000 13.677 ( 0.000 0.000 0.000) 0.000 15.747 ( 0.000 0.000 0.000) 0.000 17.187 ( 0.000 0.000 0.000) 0.000 17.690 ( 0.000 0.000 0.000) 0.000 17.690 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 183 (29/84) ======================= q-point: ( 0.08 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.727 ( 27.014 27.014 27.014) 46.790 1.727 ( 27.014 27.014 27.014) 46.790 2.788 ( 44.079 44.079 44.079) 76.348 5.689 ( -1.101 -1.101 -1.101) 1.907 5.689 ( -1.101 -1.101 -1.101) 1.907 6.208 ( 11.421 11.421 11.421) 19.781 6.214 ( -1.457 -1.457 -1.457) 2.524 6.622 ( 12.095 12.095 12.095) 20.949 6.622 ( 12.095 12.095 12.095) 20.949 9.386 ( -1.998 -1.998 -1.998) 3.461 9.386 ( -1.998 -1.998 -1.998) 3.461 9.433 ( -2.948 -2.948 -2.948) 5.106 9.591 ( 1.892 1.892 1.892) 3.277 9.591 ( 1.892 1.892 1.892) 3.277 11.659 ( -1.647 -1.647 -1.647) 2.852 11.659 ( -1.647 -1.647 -1.647) 2.852 11.892 ( 8.175 8.175 8.175) 14.159 13.459 ( -5.934 -5.934 -5.934) 10.278 17.411 ( -1.184 -1.184 -1.184) 2.051 17.411 ( -1.184 -1.184 -1.184) 2.051 20.357 ( -5.189 -5.189 -5.189) 8.987 ======================= Grid point 184 (30/84) ======================= q-point: ( 0.17 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.344 ( 34.193 16.733 16.733) 41.583 2.434 ( 39.894 16.329 16.329) 46.095 3.764 ( 50.311 28.750 28.750) 64.686 5.680 ( -2.406 -1.694 -1.694) 3.395 5.695 ( 2.999 -3.184 -3.184) 5.410 6.264 ( 6.973 -6.486 -6.486) 11.522 6.352 ( 2.480 16.808 16.808) 23.899 6.842 ( 20.443 13.978 13.978) 28.437 7.124 ( 29.093 11.250 11.250) 33.160 9.335 ( -0.870 -4.137 -4.137) 5.915 9.375 ( -2.526 -4.541 -4.541) 6.901 9.398 ( 0.418 -2.913 -2.913) 4.141 9.586 ( -0.289 2.224 2.224) 3.158 9.668 ( 3.838 1.843 1.843) 4.640 11.567 ( -6.157 0.159 0.159) 6.161 11.583 ( -7.393 0.603 0.603) 7.442 12.105 ( 10.132 8.532 8.532) 15.756 13.362 ( -1.565 -8.610 -8.610) 12.277 17.387 ( -0.781 -1.247 -1.247) 1.928 17.388 ( -1.467 -1.349 -1.349) 2.407 20.160 ( -14.513 -2.570 -2.570) 14.961 ======================= Grid point 185 (31/84) ======================= q-point: ( 0.25 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.020 ( 33.313 9.909 9.909) 36.141 3.211 ( 37.469 13.160 13.160) 41.837 4.636 ( 34.917 16.962 16.962) 42.363 5.576 ( -8.029 -0.779 -0.779) 8.104 5.783 ( 4.304 2.425 2.425) 5.503 6.408 ( 6.913 6.766 6.766) 11.804 6.482 ( 14.205 -11.725 -11.725) 21.834 7.386 ( 33.432 17.153 17.153) 41.306 7.732 ( 31.499 13.211 13.211) 36.623 9.325 ( -2.490 -6.015 -6.015) 8.863 9.342 ( 1.307 -5.582 -5.582) 8.002 9.407 ( 0.389 -2.640 -2.640) 3.753 9.583 ( -0.024 1.188 1.188) 1.681 9.738 ( 3.217 2.968 2.968) 5.288 11.385 ( -12.201 0.662 0.662) 12.237 11.420 ( -8.598 1.573 1.573) 8.881 12.138 ( -8.899 10.854 10.854) 17.744 13.507 ( 17.322 -10.347 -10.347) 22.676 17.356 ( -1.739 -1.338 -1.338) 2.570 17.386 ( 0.810 -0.271 -0.271) 0.896 19.799 ( -21.655 -0.858 -0.858) 21.689 ======================= Grid point 186 (32/84) ======================= q-point: ( 0.33 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.640 ( 29.248 6.209 6.209) 30.537 3.888 ( 30.774 10.913 10.913) 34.427 5.092 ( 12.419 11.969 11.969) 20.993 5.372 ( -12.437 -0.288 -0.288) 12.444 5.782 ( -4.632 16.547 16.547) 23.854 6.718 ( 22.603 -12.135 -12.135) 28.380 6.783 ( 15.143 -15.930 -15.930) 27.145 8.119 ( 39.379 16.856 16.856) 46.032 8.330 ( 28.108 13.348 13.348) 33.858 9.275 ( -2.702 -6.646 -6.646) 9.780 9.383 ( 2.902 -4.486 -4.486) 6.976 9.410 ( -0.117 -2.568 -2.568) 3.634 9.588 ( 0.607 0.055 0.055) 0.612 9.794 ( 2.370 4.757 4.757) 7.132 11.114 ( -14.863 -0.251 -0.251) 14.867 11.236 ( -9.677 2.816 2.816) 10.465 11.795 ( -23.453 13.086 13.086) 29.876 13.963 ( 25.632 -10.940 -10.940) 29.939 17.323 ( -1.547 -1.334 -1.334) 2.440 17.429 ( 3.881 2.678 2.678) 5.423 19.328 ( -25.156 -0.563 -0.563) 25.169 ======================= Grid point 187 (33/84) ======================= q-point: ( 0.42 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.165 ( 23.423 4.574 4.574) 24.300 4.414 ( 21.885 4.618 4.618) 22.839 5.095 ( -15.115 -0.200 -0.200) 15.118 5.194 ( -0.875 18.994 18.994) 26.876 5.660 ( -5.767 17.172 17.172) 24.960 7.038 ( 9.762 -18.882 -18.882) 28.431 7.145 ( 17.369 -17.849 -17.849) 30.641 8.808 ( 19.492 11.232 11.232) 25.144 8.851 ( 30.648 5.986 5.986) 31.796 9.214 ( -3.727 -5.260 -5.260) 8.320 9.402 ( -0.632 -3.159 -3.159) 4.512 9.468 ( 6.340 -1.273 -1.273) 6.590 9.615 ( 2.858 0.917 0.917) 3.139 9.832 ( 1.483 7.552 7.552) 10.782 10.807 ( -16.281 4.203 4.203) 17.332 11.059 ( -7.418 3.232 3.232) 8.713 11.309 ( -22.510 14.007 14.007) 29.984 14.413 ( 17.719 -13.025 -13.025) 25.559 17.298 ( -0.912 -1.335 -1.335) 2.097 17.542 ( 7.023 8.242 8.242) 13.609 18.852 ( -21.166 -2.533 -2.533) 21.467 ======================= Grid point 188 (34/84) ======================= q-point: (-0.50 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.472 ( 0.000 5.170 5.170) 7.311 4.672 ( 0.000 -7.038 -7.038) 9.953 4.870 ( -0.000 -1.249 -1.249) 1.767 5.142 ( -0.000 35.282 35.282) 49.897 5.602 ( 0.000 12.466 12.466) 17.629 7.139 ( -0.000 -20.000 -20.000) 28.285 7.326 ( 0.000 -18.380 -18.380) 25.994 9.059 ( -0.000 12.788 12.788) 18.085 9.127 ( 0.000 -6.861 -6.861) 9.703 9.153 ( 0.000 -4.772 -4.772) 6.749 9.393 ( -0.000 -4.096 -4.096) 5.793 9.556 ( -0.000 -6.107 -6.107) 8.636 9.722 ( 0.000 5.531 5.531) 7.821 9.848 ( 0.000 9.452 9.452) 13.367 10.564 ( -0.000 19.701 19.701) 27.861 10.979 ( 0.000 3.058 3.058) 4.324 11.064 ( 0.000 8.328 8.328) 11.777 14.597 ( 0.000 -14.401 -14.401) 20.367 17.288 ( 0.000 -1.337 -1.337) 1.890 17.637 ( 0.000 13.127 13.127) 18.564 18.609 ( -0.000 -5.599 -5.599) 7.918 ======================= Grid point 197 (35/84) ======================= q-point: ( 0.17 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.834 ( 26.419 26.419 9.582) 38.571 2.851 ( 29.139 29.139 4.934) 41.503 4.437 ( 36.104 36.104 24.839) 56.780 5.602 ( -2.022 -2.022 -1.456) 3.209 5.731 ( 2.343 2.343 -10.957) 11.447 6.198 ( 0.237 0.237 -9.186) 9.193 6.736 ( 15.304 15.304 26.236) 34.010 6.946 ( 8.311 8.311 27.472) 29.880 7.613 ( 31.936 31.936 -3.792) 45.324 9.210 ( -5.781 -5.781 0.810) 8.216 9.301 ( -3.370 -3.370 -4.088) 6.278 9.386 ( 0.314 0.314 -7.812) 7.825 9.612 ( 0.411 0.411 3.921) 3.964 9.721 ( 3.644 3.644 0.184) 5.157 11.482 ( -6.302 -6.302 6.212) 10.864 11.602 ( -2.290 -2.290 -1.046) 3.403 12.320 ( 10.889 10.889 7.369) 17.072 13.203 ( -4.412 -4.412 -10.537) 12.245 17.358 ( -0.961 -0.961 -0.848) 1.602 17.365 ( -1.322 -1.322 -1.786) 2.586 20.032 ( -10.926 -10.926 -1.730) 15.548 ======================= Grid point 198 (36/84) ======================= q-point: ( 0.25 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.345 ( 26.426 19.797 2.999) 33.155 3.501 ( 32.760 17.797 1.761) 37.323 5.075 ( 25.698 25.498 18.318) 40.572 5.595 ( -0.989 0.337 -4.976) 5.084 5.772 ( 4.866 1.201 -8.878) 10.196 6.293 ( 8.683 -6.373 -12.214) 16.285 6.760 ( -3.485 25.040 21.898) 33.446 7.441 ( 32.815 -3.908 32.896) 46.628 8.261 ( 31.960 31.350 -6.071) 45.179 9.125 ( -3.024 -10.666 0.008) 11.086 9.254 ( -1.098 -3.785 -3.749) 5.439 9.390 ( -0.039 -0.669 -8.237) 8.265 9.615 ( 0.169 1.492 2.757) 3.140 9.809 ( 5.359 5.284 2.823) 8.038 11.321 ( -10.033 -5.455 8.079) 13.989 11.484 ( -9.064 1.816 0.375) 9.252 12.368 ( -7.901 9.080 6.775) 13.813 13.332 ( 18.058 -3.181 -11.325) 21.551 17.331 ( -1.736 -1.052 -1.667) 2.627 17.370 ( 2.215 -1.125 -0.402) 2.516 19.730 ( -19.315 -6.844 -0.382) 20.496 ======================= Grid point 199 (37/84) ======================= q-point: ( 0.33 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.854 ( 24.518 10.717 0.412) 26.761 4.085 ( 25.430 12.461 -1.535) 28.360 5.378 ( 2.251 14.085 8.583) 16.647 5.514 ( -1.051 15.076 -3.480) 15.509 6.002 ( 13.861 -1.622 4.818) 14.764 6.422 ( 1.027 -0.884 5.536) 5.700 6.790 ( 9.920 8.132 -11.615) 17.304 8.112 ( 33.396 -5.122 31.250) 46.023 8.806 ( 20.850 20.079 -7.908) 30.007 9.088 ( -0.186 -10.564 -1.985) 10.751 9.267 ( 2.612 -4.515 -1.692) 5.483 9.380 ( -1.041 -2.629 -8.788) 9.232 9.628 ( 1.487 2.479 2.320) 3.707 9.937 ( 7.394 11.477 7.532) 15.592 11.101 ( -11.060 -1.879 6.814) 13.126 11.276 ( -11.234 1.545 4.343) 12.143 12.086 ( -18.557 13.276 6.103) 23.619 13.782 ( 23.961 -3.566 -11.460) 26.799 17.297 ( -1.572 -1.176 -1.760) 2.637 17.464 ( 7.766 0.547 1.591) 7.946 19.287 ( -24.884 -4.220 0.397) 25.242 ======================= Grid point 200 (38/84) ======================= q-point: ( 0.42 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.278 ( 16.835 -2.536 1.215) 17.069 4.500 ( 17.497 13.751 -8.628) 23.868 5.191 ( -14.215 11.075 -8.674) 19.999 5.664 ( 10.814 21.766 17.023) 29.673 6.101 ( -5.494 26.537 25.736) 37.373 6.453 ( 4.766 -24.267 1.168) 24.758 7.059 ( 13.038 -2.305 -32.586) 35.173 8.696 ( 24.206 -7.357 17.743) 30.901 8.987 ( 0.893 -6.746 -4.588) 8.207 9.154 ( 2.849 0.335 -3.542) 4.558 9.338 ( 1.170 -2.482 -5.627) 6.260 9.372 ( 3.181 -5.884 -4.861) 8.269 9.697 ( 6.197 3.480 4.714) 8.528 10.043 ( 0.574 11.052 13.539) 17.487 10.964 ( -1.966 4.436 10.888) 11.921 11.085 ( -4.939 7.098 4.093) 9.567 11.681 ( -21.648 20.715 5.883) 30.534 14.185 ( 15.208 -6.301 -13.343) 21.190 17.272 ( -0.931 -1.250 -1.817) 2.394 17.685 ( 14.152 4.838 5.437) 15.914 18.782 ( -24.886 -4.618 -0.584) 25.317 ======================= Grid point 201 (39/84) ======================= q-point: (-0.50 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.450 ( 0.000 -13.076 1.121) 13.123 4.776 ( 0.000 24.297 -12.029) 27.112 4.939 ( -0.000 6.533 -9.432) 11.473 5.865 ( -0.000 12.839 11.430) 17.190 5.936 ( 0.000 43.558 39.541) 58.828 6.516 ( 0.000 -30.700 -1.535) 30.738 7.200 ( 0.000 -3.828 -35.791) 35.995 8.967 ( -0.000 -7.937 -3.771) 8.787 9.026 ( 0.000 -8.114 0.710) 8.145 9.109 ( -0.000 -6.799 6.843) 9.646 9.341 ( 0.000 -0.629 -11.657) 11.674 9.424 ( -0.000 -5.351 -3.347) 6.312 9.826 ( 0.000 4.167 -2.423) 4.820 9.976 ( -0.000 2.779 29.619) 29.749 10.919 ( 0.000 -5.751 14.381) 15.489 11.215 ( -0.000 42.372 2.028) 42.421 11.312 ( 0.000 10.131 5.574) 11.563 14.340 ( 0.000 -7.814 -14.424) 16.404 17.262 ( 0.000 -1.276 -1.840) 2.239 17.905 ( 0.000 12.086 11.096) 16.407 18.452 ( -0.000 -10.120 -4.925) 11.255 ======================= Grid point 211 (40/84) ======================= q-point: ( 0.25 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.682 ( 14.900 14.900 3.066) 21.294 3.963 ( 26.384 26.384 -7.739) 38.106 5.566 ( 21.274 21.274 14.718) 33.493 5.577 ( 1.054 1.054 -4.170) 4.429 5.878 ( 5.484 5.484 -17.878) 19.488 6.217 ( 1.210 1.210 -16.481) 16.569 7.261 ( 7.596 7.596 28.418) 30.380 7.423 ( 19.220 19.220 33.691) 43.289 8.802 ( 21.349 21.349 -8.425) 31.345 8.946 ( -7.072 -7.072 0.637) 10.022 9.199 ( -1.511 -1.511 -1.837) 2.818 9.362 ( -2.195 -2.195 -11.542) 11.952 9.637 ( 0.894 0.894 3.440) 3.665 9.979 ( 11.880 11.880 5.172) 17.579 11.185 ( -7.885 -7.885 12.715) 16.912 11.443 ( -6.212 -6.212 1.953) 8.999 12.397 ( -4.974 -4.974 1.837) 7.271 13.497 ( 18.353 18.353 -10.338) 27.937 17.312 ( -1.260 -1.260 -0.906) 1.999 17.362 ( 1.384 1.384 -1.046) 2.220 19.513 ( -15.101 -15.101 0.604) 21.364 ======================= Grid point 212 (41/84) ======================= q-point: ( 0.33 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.951 ( 11.970 1.458 2.354) 12.286 4.458 ( 22.847 21.958 -10.838) 33.491 5.613 ( 2.543 4.924 -5.122) 7.546 5.820 ( -2.588 13.692 -11.576) 18.116 5.964 ( 11.374 9.564 7.334) 16.572 6.430 ( 17.315 -2.710 -19.736) 26.394 7.178 ( -6.126 26.575 23.879) 36.249 8.034 ( 31.492 -0.963 29.278) 43.010 8.843 ( -3.183 -9.273 -0.382) 9.811 9.074 ( 5.853 2.859 -3.201) 7.257 9.203 ( 2.053 -2.162 0.214) 2.989 9.320 ( -1.077 -1.866 -16.623) 16.762 9.662 ( 1.960 1.086 4.119) 4.689 10.201 ( 6.760 11.272 4.253) 13.815 11.047 ( -5.132 -2.589 19.163) 20.007 11.268 ( -9.078 -3.836 3.157) 10.348 12.270 ( -6.621 7.291 -0.315) 9.854 13.918 ( 21.359 16.628 -11.362) 29.357 17.280 ( -1.693 -0.448 -0.826) 1.936 17.455 ( 8.451 -1.012 0.028) 8.512 19.142 ( -22.149 -10.843 1.546) 24.709 ======================= Grid point 213 (42/84) ======================= q-point: ( 0.42 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.135 ( 6.369 -8.481 2.384) 10.871 4.858 ( 17.664 17.780 -13.195) 28.325 5.539 ( -10.083 23.450 -19.897) 32.364 5.826 ( 4.478 -9.732 0.316) 10.718 6.159 ( 7.129 8.049 9.043) 14.049 6.734 ( 9.853 19.036 5.354) 22.093 7.094 ( -0.881 13.676 -4.009) 14.278 8.564 ( 21.182 -5.389 14.516) 26.238 8.808 ( -0.734 -9.223 -2.002) 9.466 9.057 ( -5.777 -8.983 0.017) 10.680 9.286 ( 5.687 -2.702 2.489) 6.770 9.335 ( 1.506 1.331 -16.046) 16.171 9.735 ( 6.119 0.824 6.924) 9.277 10.162 ( -8.863 0.834 7.198) 11.448 10.897 ( -10.403 -6.322 20.157) 23.548 11.255 ( 6.888 0.360 7.874) 10.467 12.150 ( -5.263 28.515 -1.101) 29.018 14.265 ( 12.613 14.550 -13.947) 23.777 17.252 ( -1.046 -0.588 -1.075) 1.611 17.710 ( 17.440 -2.011 2.430) 17.723 18.661 ( -25.716 -8.007 1.726) 26.989 ======================= Grid point 214 (43/84) ======================= q-point: (-0.50 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.198 ( 0.000 -11.891 2.368) 12.125 5.095 ( 0.000 8.733 -11.580) 14.504 5.369 ( 0.000 34.021 -24.091) 41.687 5.884 ( 0.000 -16.788 0.861) 16.810 6.233 ( 0.000 8.007 9.127) 12.141 6.803 ( 0.000 42.628 36.777) 56.300 7.117 ( -0.000 -4.642 -35.124) 35.430 8.800 ( 0.000 -9.358 -3.038) 9.839 8.865 ( -0.000 -15.667 2.959) 15.944 8.902 ( 0.000 -3.043 2.786) 4.126 9.351 ( -0.000 1.130 -13.993) 14.039 9.356 ( 0.000 -2.304 -0.534) 2.365 9.871 ( 0.000 0.344 -7.528) 7.536 9.993 ( -0.000 -0.325 33.409) 33.410 10.768 ( 0.000 -9.382 17.324) 19.701 11.352 ( 0.000 -6.738 10.185) 12.212 12.089 ( 0.000 43.778 -1.696) 43.811 14.392 ( 0.000 13.431 -15.226) 20.303 17.241 ( 0.000 -0.690 -1.185) 1.371 18.066 ( 0.000 3.511 9.368) 10.004 18.222 ( -0.000 -12.728 -4.052) 13.357 ======================= Grid point 225 (44/84) ======================= q-point: ( 0.33 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.970 ( 0.897 0.897 2.466) 2.773 4.861 ( 17.977 17.977 -12.410) 28.291 5.589 ( -2.128 -2.128 -2.588) 3.969 6.110 ( 9.835 9.835 -15.284) 20.666 6.267 ( 11.986 11.986 1.769) 17.043 6.397 ( 8.472 8.472 -28.828) 31.219 7.563 ( 8.068 8.068 22.575) 25.294 8.191 ( 17.906 17.906 30.306) 39.494 8.688 ( -5.735 -5.735 0.470) 8.124 9.013 ( -6.529 -6.529 -0.195) 9.235 9.186 ( 0.702 0.702 1.972) 2.208 9.334 ( 1.994 1.994 -18.086) 18.305 9.685 ( 1.583 1.583 5.573) 6.006 10.264 ( -4.911 -4.911 -2.676) 7.443 11.029 ( -1.240 -1.240 28.116) 28.171 11.095 ( -11.287 -11.287 5.451) 16.867 12.477 ( 14.007 14.007 -3.907) 20.190 14.325 ( 21.469 21.469 -12.506) 32.837 17.276 ( -0.426 -0.426 1.503) 1.619 17.465 ( 3.507 3.507 -1.503) 5.182 18.856 ( -17.899 -17.899 2.570) 25.443 ======================= Grid point 226 (45/84) ======================= q-point: ( 0.42 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.987 ( 0.704 -6.131 2.511) 6.663 5.151 ( 10.997 12.100 -12.960) 20.864 5.572 ( 0.060 -9.361 -1.653) 9.506 6.116 ( -4.712 29.124 -28.857) 41.269 6.389 ( 5.509 11.973 9.752) 16.396 6.793 ( 20.038 -3.511 -29.980) 36.230 7.592 ( -2.016 24.493 22.170) 33.099 8.495 ( 7.006 -2.157 11.500) 13.637 8.639 ( 0.020 -8.441 0.539) 8.458 8.915 ( -1.245 -1.847 4.321) 4.861 9.245 ( 5.192 -1.490 3.485) 6.428 9.364 ( 0.869 1.188 -15.298) 15.369 9.745 ( 5.153 0.584 8.425) 9.893 10.096 ( -9.343 -6.680 2.358) 11.725 10.764 ( -16.120 -6.748 17.198) 24.519 11.079 ( 1.409 -14.997 18.377) 23.761 12.755 ( 11.911 30.011 -3.274) 32.454 14.675 ( 12.599 23.854 -15.233) 30.981 17.257 ( -1.106 1.292 1.758) 2.446 17.636 ( 14.032 -4.318 -0.049) 14.681 18.451 ( -22.437 -13.421 3.274) 26.349 ======================= Grid point 227 (46/84) ======================= q-point: (-0.50 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.995 ( 0.000 -8.446 2.510) 8.811 5.268 ( 0.000 8.354 -12.813) 15.296 5.576 ( 0.000 -12.130 -1.302) 12.200 6.056 ( 0.000 33.927 -30.769) 45.802 6.447 ( 0.000 10.803 10.878) 15.331 7.021 ( 0.000 -4.967 -33.789) 34.153 7.555 ( 0.000 31.747 25.528) 40.738 8.550 ( 0.000 -15.187 2.111) 15.333 8.615 ( -0.000 -9.089 -1.778) 9.262 8.926 ( 0.000 6.041 5.501) 8.170 9.318 ( 0.000 -1.674 0.522) 1.753 9.370 ( 0.000 0.417 -15.081) 15.087 9.845 ( 0.000 -2.510 -7.138) 7.567 9.979 ( -0.000 -0.848 32.879) 32.890 10.562 ( 0.000 -10.799 15.066) 18.537 11.093 ( 0.000 -17.471 17.036) 24.402 12.882 ( -0.000 35.285 -2.594) 35.381 14.800 ( 0.000 25.002 -16.684) 30.057 17.245 ( 0.000 1.351 1.417) 1.958 17.967 ( 0.000 -12.534 -3.191) 12.934 18.036 ( -0.000 -6.289 7.897) 10.096 ======================= Grid point 239 (47/84) ======================= q-point: ( 0.42 0.42 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.898 ( -2.921 -2.921 2.481) 4.819 5.339 ( 6.761 6.761 -13.411) 16.470 5.443 ( -3.865 -3.865 -1.622) 5.701 6.525 ( 9.115 9.115 -4.169) 13.548 6.665 ( 8.739 8.739 -15.396) 19.743 6.745 ( 7.018 7.018 -34.900) 36.284 7.912 ( 9.305 9.305 10.783) 17.013 8.412 ( -7.603 -7.603 4.741) 11.751 8.487 ( -4.796 -4.796 -0.087) 6.783 9.041 ( 9.920 9.920 9.814) 17.121 9.239 ( 1.682 1.682 3.437) 4.180 9.369 ( -0.837 -0.837 -15.379) 15.425 9.781 ( 3.783 3.783 13.361) 14.392 9.958 ( -5.080 -5.080 7.087) 10.092 10.592 ( -13.312 -13.312 8.432) 20.628 10.800 ( -8.913 -8.913 29.624) 32.194 13.250 ( 18.509 18.509 -3.163) 26.366 15.095 ( 16.332 16.332 -18.321) 29.481 17.296 ( 1.792 1.792 6.661) 7.126 17.603 ( 2.994 2.994 -2.026) 4.693 18.140 ( -17.394 -17.394 3.717) 24.879 ======================= Grid point 240 (48/84) ======================= q-point: (-0.50 0.42 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.870 ( 0.000 -4.187 2.456) 4.854 5.400 ( 0.000 0.347 -7.328) 7.337 5.415 ( 0.000 -0.196 -7.926) 7.929 6.627 ( 0.000 7.012 11.176) 13.193 6.640 ( -0.000 23.154 -33.841) 41.004 6.930 ( 0.000 -3.908 -33.071) 33.301 8.014 ( 0.000 15.313 8.902) 17.713 8.300 ( -0.000 -9.396 2.082) 9.624 8.443 ( 0.000 -8.409 -0.730) 8.441 9.128 ( -0.000 11.940 3.791) 12.528 9.291 ( 0.000 -0.974 0.964) 1.371 9.349 ( 0.000 -2.835 -17.614) 17.840 9.830 ( 0.000 3.418 7.867) 8.578 9.964 ( -0.000 -0.562 31.871) 31.876 10.365 ( 0.000 -9.345 7.968) 12.281 10.731 ( 0.000 -17.133 25.804) 30.973 13.440 ( 0.000 20.178 -3.014) 20.402 15.262 ( 0.000 19.035 -20.256) 27.796 17.309 ( -0.000 5.400 7.704) 9.409 17.754 ( 0.000 -8.291 -2.524) 8.666 17.843 ( -0.000 -12.040 5.114) 13.081 ======================= Grid point 259 (49/84) ======================= q-point: (-0.50 -0.50 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.828 ( 0.000 0.000 2.421) 2.421 5.359 ( 0.000 0.000 -1.622) 1.622 5.463 ( 0.000 0.000 -14.017) 14.017 6.704 ( 0.000 0.000 13.224) 13.224 6.885 ( 0.000 0.000 -34.782) 34.782 6.885 ( 0.000 0.000 -34.782) 34.782 8.203 ( -0.000 -0.000 2.138) 2.138 8.203 ( 0.000 0.000 2.138) 2.138 8.307 ( 0.000 0.000 0.017) 0.017 9.281 ( 0.000 0.000 1.089) 1.089 9.281 ( 0.000 0.000 1.089) 1.089 9.284 ( 0.000 0.000 -26.498) 26.498 9.959 ( 0.000 0.000 31.445) 31.445 9.959 ( 0.000 0.000 31.445) 31.445 10.199 ( -0.000 -0.000 -0.681) 0.681 10.540 ( 0.000 0.000 27.372) 27.372 13.644 ( 0.000 0.000 -3.174) 3.174 15.464 ( 0.000 0.000 -22.882) 22.882 17.409 ( -0.000 -0.000 17.649) 17.649 17.667 ( 0.000 0.000 -2.259) 2.259 17.667 ( 0.000 0.000 -2.259) 2.259 ======================= Grid point 366 (50/84) ======================= q-point: ( 0.17 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.105 ( 19.007 19.007 19.007) 32.921 3.105 ( 19.007 19.007 19.007) 32.921 4.990 ( 28.608 28.608 28.608) 49.551 5.578 ( -2.506 -2.506 -2.506) 4.340 5.578 ( -2.506 -2.506 -2.506) 4.340 6.075 ( -3.279 -3.279 -3.279) 5.680 7.312 ( 25.975 25.975 25.975) 44.991 7.539 ( 16.359 16.359 16.359) 28.335 7.539 ( 16.359 16.359 16.359) 28.335 9.199 ( -4.706 -4.706 -4.706) 8.152 9.237 ( -2.934 -2.934 -2.934) 5.082 9.237 ( -2.934 -2.934 -2.934) 5.082 9.713 ( 2.840 2.840 2.840) 4.919 9.713 ( 2.840 2.840 2.840) 4.919 11.568 ( -1.123 -1.123 -1.123) 1.946 11.568 ( -1.123 -1.123 -1.123) 1.946 12.508 ( 9.037 9.037 9.037) 15.653 12.994 ( -6.506 -6.506 -6.506) 11.269 17.334 ( -1.191 -1.191 -1.191) 2.062 17.334 ( -1.191 -1.191 -1.191) 2.062 19.935 ( -8.675 -8.675 -8.675) 15.025 ======================= Grid point 367 (51/84) ======================= q-point: ( 0.25 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.498 ( 21.711 13.063 13.063) 28.507 3.597 ( 26.749 8.111 8.111) 29.105 5.476 ( 15.644 17.820 17.820) 29.663 5.521 ( -5.471 -2.155 -2.155) 6.263 5.630 ( 13.624 -1.851 -1.851) 13.873 6.080 ( 3.930 -8.272 -8.272) 12.341 7.327 ( -8.039 31.440 31.440) 45.184 8.066 ( 33.987 17.411 17.411) 41.969 8.132 ( 27.684 5.705 5.705) 28.836 9.095 ( -5.315 -5.391 -5.391) 9.294 9.155 ( -1.520 -3.403 -3.403) 5.047 9.250 ( 0.300 -5.550 -5.550) 7.854 9.708 ( 0.500 5.846 5.846) 8.282 9.875 ( 10.336 5.188 5.188) 12.675 11.456 ( -10.866 2.627 2.627) 11.484 11.499 ( -4.618 2.027 2.027) 5.436 12.481 ( -10.480 0.563 0.563) 10.510 13.153 ( 20.126 -1.133 -1.133) 20.190 17.300 ( -1.839 -1.148 -1.148) 2.453 17.350 ( 3.043 -1.449 -1.449) 3.668 19.680 ( -17.108 -5.453 -5.453) 18.766 ======================= Grid point 368 (52/84) ======================= q-point: ( 0.33 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 476 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.940 ( 22.496 8.074 8.074) 25.229 4.072 ( 19.656 1.184 1.184) 19.727 5.356 ( -10.988 -0.551 -0.551) 11.016 5.694 ( 12.006 6.100 6.100) 14.784 6.027 ( 20.607 3.120 3.120) 21.074 6.207 ( 7.800 -12.872 -12.872) 19.804 7.143 ( -10.354 30.360 30.360) 44.166 8.596 ( 18.746 -0.259 -0.259) 18.749 8.647 ( 22.431 10.298 10.298) 26.744 8.999 ( -4.068 -7.026 -7.026) 10.736 9.189 ( 4.828 -3.949 -3.949) 7.382 9.241 ( -1.312 -6.455 -6.455) 9.223 9.744 ( 3.229 7.317 7.317) 10.840 10.128 ( 15.050 12.448 12.448) 23.161 11.214 ( -10.935 5.466 5.466) 13.391 11.382 ( -7.338 4.256 4.256) 9.491 12.214 ( -15.835 4.297 4.297) 16.961 13.592 ( 21.598 -3.402 -3.402) 22.127 17.265 ( -1.672 -1.311 -1.311) 2.497 17.476 ( 10.158 -0.708 -0.708) 10.207 19.271 ( -23.799 -2.710 -2.710) 24.105 ======================= Grid point 369 (53/84) ======================= q-point: ( 0.42 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.348 ( 8.507 -3.488 -3.488) 9.834 4.372 ( 20.963 4.989 4.989) 22.119 5.097 ( -15.011 0.542 0.542) 15.031 5.954 ( 12.499 9.055 9.055) 17.894 6.348 ( 5.703 -15.676 -15.676) 22.891 6.387 ( 15.444 -2.675 -2.675) 15.901 6.925 ( -11.489 30.412 30.412) 44.516 8.843 ( 4.368 -4.681 -4.681) 7.931 8.951 ( 10.426 1.356 1.356) 10.601 8.974 ( 3.991 -8.813 -8.813) 13.087 9.196 ( -3.280 -7.144 -7.144) 10.621 9.279 ( 1.991 -4.691 -4.691) 6.927 9.801 ( 0.996 3.293 3.293) 4.762 10.439 ( 15.164 19.574 19.574) 31.563 11.147 ( 6.397 13.134 13.134) 19.645 11.213 ( -9.229 4.593 4.593) 11.285 11.860 ( -19.784 10.863 10.863) 25.048 13.941 ( 12.674 -7.251 -7.251) 16.303 17.238 ( -1.002 -1.460 -1.460) 2.294 17.763 ( 18.799 1.372 1.372) 18.899 18.763 ( -26.870 -1.580 -1.580) 26.963 ======================= Grid point 370 (54/84) ======================= q-point: (-0.50 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.428 ( 0.000 -5.153 -5.153) 7.287 4.732 ( 0.000 7.402 7.402) 10.468 4.796 ( -0.000 -2.511 -2.511) 3.551 6.097 ( 0.000 9.116 9.116) 12.893 6.408 ( -0.000 -16.641 -16.641) 23.534 6.596 ( 0.000 -13.736 -13.736) 19.426 6.746 ( -0.000 40.762 40.762) 57.646 8.856 ( -0.000 -6.524 -6.524) 9.227 9.076 ( -0.000 -11.303 -11.303) 15.985 9.077 ( 0.000 1.839 1.839) 2.601 9.127 ( 0.000 -5.120 -5.120) 7.241 9.272 ( 0.000 -8.319 -8.319) 11.765 9.795 ( 0.000 -1.119 -1.119) 1.583 10.628 ( -0.000 25.227 25.227) 35.676 11.087 ( 0.000 1.454 1.454) 2.057 11.382 ( 0.000 20.502 20.502) 28.995 11.509 ( -0.000 11.274 11.274) 15.943 14.069 ( 0.000 -9.011 -9.011) 12.743 17.227 ( 0.000 -1.521 -1.521) 2.151 18.133 ( 0.000 10.193 10.193) 14.416 18.312 ( -0.000 -9.009 -9.009) 12.741 ======================= Grid point 380 (55/84) ======================= q-point: ( 0.25 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.779 ( 12.764 12.764 6.953) 19.343 3.868 ( 19.798 19.798 -0.266) 28.000 5.485 ( -0.696 -0.696 -4.284) 4.396 5.560 ( 1.089 1.089 -11.727) 11.827 5.919 ( 18.731 18.731 18.075) 32.068 5.968 ( -2.526 -2.526 -9.406) 10.061 7.788 ( 3.786 3.786 23.627) 24.227 8.090 ( 16.162 16.162 26.688) 35.138 8.632 ( 22.837 22.837 -2.880) 32.424 8.950 ( -7.109 -7.109 -0.595) 10.071 9.123 ( -1.263 -1.263 -5.800) 6.069 9.154 ( -4.048 -4.048 -9.029) 10.691 9.798 ( 3.399 3.399 13.567) 14.393 10.074 ( 14.309 14.309 4.509) 20.733 11.438 ( -3.355 -3.355 10.741) 11.742 11.493 ( -3.804 -3.804 2.860) 6.093 12.360 ( -8.758 -8.758 -8.075) 14.785 13.362 ( 18.348 18.348 1.137) 25.972 17.289 ( -0.774 -0.774 -1.143) 1.582 17.332 ( 1.125 1.125 -1.950) 2.516 19.496 ( -13.328 -13.328 -3.177) 19.114 ======================= Grid point 381 (56/84) ======================= q-point: ( 0.33 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.025 ( 11.473 0.865 5.262) 12.651 4.263 ( 18.849 16.495 -7.339) 26.101 5.429 ( -6.889 7.260 -9.112) 13.535 5.640 ( 7.740 -5.167 -8.129) 12.357 6.010 ( 6.831 -7.140 -14.916) 17.893 6.251 ( 14.631 14.195 14.125) 24.801 7.690 ( -7.402 20.838 22.962) 31.879 8.478 ( 16.493 -1.154 9.768) 19.203 8.820 ( -4.508 -6.116 -1.323) 7.712 8.955 ( 5.426 7.414 -6.855) 11.462 9.091 ( -1.331 -5.298 -3.810) 6.660 9.152 ( 5.838 -0.878 -3.290) 6.759 9.862 ( 2.537 4.951 14.285) 15.330 10.351 ( 12.003 6.260 11.381) 17.686 11.349 ( -4.028 4.484 6.869) 9.138 11.409 ( -2.805 2.060 13.419) 13.863 12.219 ( -5.675 -0.736 -6.174) 8.418 13.739 ( 17.690 16.648 -2.593) 24.430 17.256 ( -1.950 0.742 -1.426) 2.527 17.440 ( 9.912 -2.501 -1.711) 10.365 19.157 ( -20.677 -9.245 -0.771) 22.663 ======================= Grid point 382 (57/84) ======================= q-point: ( 0.42 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.200 ( 5.810 -7.992 3.821) 10.594 4.606 ( 16.116 14.019 -10.580) 23.836 5.233 ( -11.971 13.232 -10.193) 20.550 5.801 ( 6.713 -16.639 -2.984) 18.189 6.194 ( 9.823 -1.667 -20.461) 22.757 6.489 ( 9.149 9.877 7.224) 15.279 7.550 ( -6.257 27.466 26.256) 38.509 8.720 ( 8.881 -7.600 -0.689) 11.710 8.746 ( -2.470 -6.891 -4.063) 8.372 8.960 ( -2.435 -10.959 -11.152) 15.824 9.095 ( 2.450 2.930 -5.426) 6.636 9.254 ( 0.915 1.977 0.424) 2.220 9.843 ( -4.379 1.856 2.960) 5.602 10.594 ( 14.454 -2.146 29.015) 32.487 11.207 ( -10.416 -4.326 13.798) 17.822 11.491 ( 8.616 11.652 12.416) 19.083 12.115 ( -5.007 19.834 -2.630) 20.625 14.012 ( 9.347 14.351 -7.378) 18.648 17.223 ( -1.240 0.324 -1.666) 2.102 17.729 ( 19.045 -4.470 -1.279) 19.604 18.698 ( -25.044 -5.597 1.396) 25.700 ======================= Grid point 383 (58/84) ======================= q-point: (-0.50 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.255 ( 0.000 -10.457 2.867) 10.843 4.845 ( 0.000 5.807 -12.248) 13.555 5.033 ( 0.000 21.706 -9.055) 23.519 5.870 ( 0.000 -21.238 -2.089) 21.340 6.307 ( 0.000 1.468 -19.313) 19.368 6.588 ( 0.000 6.949 0.520) 6.968 7.478 ( 0.000 31.503 29.617) 43.239 8.717 ( 0.000 -7.902 -5.257) 9.491 8.860 ( -0.000 -7.174 -11.450) 13.512 8.885 ( 0.000 -16.077 -0.141) 16.078 9.181 ( -0.000 6.138 2.730) 6.718 9.193 ( 0.000 -1.726 -13.184) 13.297 9.782 ( 0.000 0.428 -1.238) 1.310 10.841 ( -0.000 1.768 46.253) 46.287 11.010 ( 0.000 -8.715 6.679) 10.980 11.604 ( 0.000 -2.520 11.786) 12.053 12.051 ( -0.000 40.468 -1.519) 40.496 14.104 ( 0.000 12.985 -9.595) 16.145 17.210 ( 0.000 0.103 -1.764) 1.767 18.106 ( 0.000 -11.488 -7.545) 13.744 18.261 ( -0.000 2.167 8.793) 9.056 ======================= Grid point 394 (59/84) ======================= q-point: ( 0.33 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 476 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.041 ( 0.913 0.913 4.591) 4.769 4.596 ( 15.820 15.820 -12.749) 25.751 5.508 ( -0.316 -0.316 -5.717) 5.735 5.675 ( 5.184 5.184 -19.950) 21.254 5.916 ( 1.602 1.602 -19.035) 19.169 6.517 ( 11.914 11.914 15.419) 22.839 7.894 ( 2.582 2.582 11.526) 12.090 8.578 ( 7.627 7.627 1.554) 10.897 8.687 ( -5.932 -5.932 -0.672) 8.416 8.868 ( -8.501 -8.501 -13.203) 17.856 9.111 ( 0.321 0.321 -9.179) 9.190 9.253 ( 9.042 9.042 13.891) 18.881 9.962 ( 4.404 4.404 20.403) 21.333 10.341 ( -3.434 -3.434 10.236) 11.330 11.261 ( -7.627 -7.627 11.632) 15.864 11.519 ( 1.908 1.908 19.257) 19.445 12.345 ( 14.229 14.229 -9.548) 22.274 14.117 ( 18.616 18.616 -4.602) 26.726 17.288 ( 0.917 0.917 -0.557) 1.411 17.421 ( 3.086 3.086 -2.914) 5.248 18.901 ( -16.466 -16.466 1.193) 23.317 ======================= Grid point 395 (60/84) ======================= q-point: ( 0.42 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.057 ( 0.653 -6.042 4.449) 7.531 4.861 ( 10.548 11.025 -15.098) 21.466 5.511 ( 0.680 -4.430 -5.959) 7.456 5.618 ( -6.460 16.241 -18.466) 25.426 6.130 ( 13.224 -4.083 -28.050) 31.278 6.705 ( 6.754 10.519 14.377) 19.051 7.918 ( 1.114 10.065 10.781) 14.791 8.582 ( -3.377 -5.925 -1.015) 6.895 8.640 ( -4.116 -8.540 -0.575) 9.498 8.777 ( 0.966 -2.598 -18.007) 18.219 9.127 ( 1.686 0.199 -10.800) 10.932 9.331 ( -1.825 2.781 6.138) 6.981 9.931 ( -5.660 8.765 11.784) 15.739 10.460 ( 15.541 -9.014 25.883) 31.507 11.082 ( -10.984 -7.041 20.566) 24.356 11.493 ( -2.666 -6.946 18.017) 19.493 12.660 ( 14.080 29.984 -6.080) 33.679 14.402 ( 9.520 21.754 -8.136) 25.101 17.266 ( -1.735 4.420 -1.010) 4.854 17.614 ( 15.020 -6.253 -2.612) 16.478 18.525 ( -20.760 -12.084 3.310) 24.248 ======================= Grid point 396 (61/84) ======================= q-point: (-0.50 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.064 ( 0.000 -8.308 4.331) 9.369 4.978 ( 0.000 6.876 -15.461) 16.921 5.524 ( -0.000 26.157 -21.578) 33.909 5.534 ( 0.000 -12.584 -2.894) 12.912 6.278 ( 0.000 -3.100 -30.959) 31.114 6.773 ( 0.000 9.881 13.222) 16.506 7.935 ( 0.000 14.630 12.963) 19.547 8.556 ( 0.000 -7.601 -4.539) 8.853 8.567 ( -0.000 -15.165 0.066) 15.165 8.799 ( -0.000 -0.060 -16.678) 16.679 9.165 ( 0.000 -1.223 -12.982) 13.039 9.269 ( 0.000 0.681 0.696) 0.974 9.869 ( 0.000 9.856 10.894) 14.691 10.779 ( -0.000 -12.639 8.528) 15.247 10.831 ( 0.000 -1.589 47.668) 47.695 11.461 ( 0.000 -10.483 15.915) 19.057 12.810 ( -0.000 34.415 -4.438) 34.700 14.493 ( 0.000 23.111 -9.971) 25.171 17.247 ( 0.000 4.077 -1.268) 4.270 17.875 ( 0.000 -11.430 -6.078) 12.945 18.208 ( -0.000 -7.402 7.949) 10.862 ======================= Grid point 408 (62/84) ======================= q-point: ( 0.42 0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.968 ( -2.971 -2.971 4.502) 6.158 5.032 ( 6.169 6.169 -16.561) 18.718 5.396 ( -3.720 -3.720 -3.157) 6.136 5.975 ( 8.772 8.772 -28.888) 31.439 6.085 ( 4.745 4.745 -30.142) 30.880 6.875 ( 6.227 6.227 15.395) 17.735 8.042 ( 4.917 4.917 3.630) 7.844 8.438 ( -9.296 -9.296 -1.239) 13.205 8.477 ( -4.939 -4.939 -0.874) 7.039 8.797 ( 1.604 1.604 -20.528) 20.653 9.129 ( 0.416 0.416 -11.880) 11.894 9.288 ( -5.819 -5.819 -4.625) 9.440 10.114 ( 3.049 3.049 13.208) 13.894 10.403 ( 9.157 9.157 31.519) 34.076 10.948 ( -7.157 -7.157 29.268) 30.969 11.320 ( -9.024 -9.024 21.686) 25.163 13.162 ( 18.922 18.922 -5.509) 27.321 14.766 ( 13.417 13.417 -10.492) 21.682 17.379 ( 4.039 4.039 0.976) 5.794 17.543 ( 2.662 2.662 -4.001) 5.494 18.234 ( -16.535 -16.535 4.754) 23.863 ======================= Grid point 409 (63/84) ======================= q-point: (-0.50 0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.939 ( 0.000 -4.242 4.461) 6.156 5.095 ( 0.000 4.536 -16.899) 17.497 5.361 ( 0.000 -5.258 -3.049) 6.078 5.989 ( 0.000 18.770 -29.914) 35.315 6.216 ( 0.000 -2.671 -32.852) 32.960 6.938 ( 0.000 6.199 15.421) 16.620 8.119 ( 0.000 6.381 2.761) 6.952 8.318 ( -0.000 -9.316 0.168) 9.317 8.419 ( 0.000 -6.681 -1.747) 6.906 8.811 ( -0.000 0.366 -20.764) 20.767 9.145 ( 0.000 -0.739 -12.751) 12.773 9.201 ( -0.000 -5.408 -8.839) 10.362 10.108 ( 0.000 9.713 10.959) 14.643 10.634 ( -0.000 1.584 21.891) 21.949 10.800 ( 0.000 -1.263 47.124) 47.140 11.214 ( 0.000 -14.380 21.097) 25.532 13.356 ( -0.000 19.754 -5.255) 20.441 14.901 ( 0.000 15.898 -11.875) 19.844 17.389 ( 0.000 10.428 0.025) 10.428 17.680 ( 0.000 -7.592 -4.934) 9.054 17.986 ( -0.000 -14.266 7.733) 16.227 ======================= Grid point 428 (64/84) ======================= q-point: (-0.50 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.897 ( 0.000 0.000 4.433) 4.433 5.142 ( 0.000 0.000 -17.342) 17.342 5.312 ( 0.000 0.000 -3.065) 3.065 6.187 ( 0.000 0.000 -33.245) 33.245 6.187 ( 0.000 0.000 -33.245) 33.245 7.002 ( 0.000 0.000 15.891) 15.891 8.223 ( -0.000 -0.000 0.187) 0.187 8.223 ( 0.000 0.000 0.187) 0.187 8.308 ( 0.000 0.000 0.021) 0.021 8.809 ( 0.000 0.000 -21.091) 21.091 9.138 ( 0.000 0.000 -12.668) 12.668 9.138 ( 0.000 0.000 -12.668) 12.668 10.181 ( 0.000 0.000 -1.174) 1.174 10.787 ( -0.000 -0.000 46.831) 46.831 10.787 ( -0.000 -0.000 46.831) 46.831 10.967 ( 0.000 0.000 13.073) 13.073 13.557 ( 0.000 0.000 -5.530) 5.530 15.065 ( 0.000 0.000 -13.158) 13.158 17.600 ( 0.000 0.000 -4.481) 4.481 17.600 ( 0.000 0.000 -4.481) 4.481 17.733 ( 0.000 0.000 13.101) 13.101 ======================= Grid point 549 (65/84) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.959 ( 9.817 9.817 9.817) 17.004 3.959 ( 9.817 9.817 9.817) 17.004 5.417 ( -2.666 -2.666 -2.666) 4.618 5.417 ( -2.666 -2.666 -2.666) 4.618 5.825 ( -5.086 -5.086 -5.086) 8.809 6.266 ( 16.475 16.475 16.475) 28.535 8.170 ( 3.302 3.302 3.302) 5.719 8.170 ( 3.302 3.302 3.302) 5.719 8.901 ( -5.143 -5.143 -5.143) 8.908 8.959 ( 24.163 24.163 24.163) 41.851 9.004 ( -5.225 -5.225 -5.225) 9.049 9.004 ( -5.225 -5.225 -5.225) 9.049 10.156 ( 12.259 12.259 12.259) 21.234 10.156 ( 12.259 12.259 12.259) 21.234 11.549 ( 1.148 1.148 1.148) 1.989 11.549 ( 1.148 1.148 1.148) 1.989 12.132 ( -10.111 -10.111 -10.111) 17.512 13.563 ( 16.142 16.142 16.142) 27.959 17.288 ( -0.381 -0.381 -0.381) 0.660 17.288 ( -0.381 -0.381 -0.381) 0.660 19.365 ( -10.386 -10.386 -10.386) 17.990 ======================= Grid point 550 (66/84) ======================= q-point: ( 0.33 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.135 ( 7.843 2.692 2.692) 8.718 4.212 ( 14.043 4.943 4.943) 15.686 5.326 ( -6.804 -0.976 -0.976) 6.943 5.480 ( 8.150 -7.055 -7.055) 12.883 5.776 ( 0.121 -8.888 -8.888) 12.570 6.554 ( 12.355 14.974 14.974) 24.518 8.012 ( -6.185 9.055 9.055) 14.222 8.404 ( 8.980 -7.801 -7.801) 14.225 8.766 ( -7.148 -4.468 -4.468) 9.540 8.903 ( -3.461 -3.622 -3.622) 6.182 8.936 ( -2.783 -8.083 -8.083) 11.765 9.325 ( 10.499 14.148 14.148) 22.595 10.137 ( -6.590 13.625 13.625) 20.365 10.582 ( 20.294 7.285 7.285) 22.760 11.516 ( 1.480 8.518 8.518) 12.136 11.592 ( 1.675 7.378 7.378) 10.568 12.052 ( 0.583 -6.646 -6.646) 9.417 13.883 ( 14.210 15.363 15.363) 25.962 17.238 ( -2.398 0.098 0.098) 2.402 17.389 ( 9.214 -3.175 -3.175) 10.250 19.084 ( -17.776 -7.032 -7.032) 20.369 ======================= Grid point 551 (67/84) ======================= q-point: ( 0.42 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.241 ( 3.022 -1.596 -1.596) 3.772 4.493 ( 13.628 0.668 0.668) 13.660 5.153 ( -9.979 2.133 2.133) 10.425 5.682 ( 10.074 -11.327 -11.327) 18.923 5.805 ( 1.975 -11.821 -11.821) 16.834 6.743 ( 6.607 13.919 13.919) 20.764 7.938 ( -1.587 12.535 12.535) 17.798 8.531 ( 3.473 -11.803 -11.803) 17.049 8.658 ( -2.860 -4.605 -4.605) 7.113 8.877 ( 0.983 -6.436 -6.436) 9.156 8.884 ( -2.404 -8.056 -8.056) 11.644 9.372 ( -4.901 5.001 5.001) 8.604 9.956 ( -8.021 10.995 10.995) 17.496 10.911 ( 12.125 0.794 0.794) 12.177 11.614 ( 0.576 17.388 17.388) 24.597 11.630 ( 7.212 6.486 6.486) 11.668 12.094 ( 2.838 6.476 6.476) 9.588 14.084 ( 5.993 14.198 14.198) 20.954 17.198 ( -1.499 -0.422 -0.422) 1.613 17.657 ( 17.255 -5.538 -5.538) 18.949 18.684 ( -21.675 -3.524 -3.524) 22.240 ======================= Grid point 552 (68/84) ======================= q-point: (-0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.269 ( 0.000 -2.860 -2.860) 4.045 4.671 ( -0.000 -3.777 -3.777) 5.341 5.011 ( 0.000 6.119 6.119) 8.653 5.795 ( 0.000 -13.420 -13.420) 18.979 5.828 ( 0.000 -12.744 -12.744) 18.022 6.809 ( 0.000 13.469 13.469) 19.049 7.927 ( 0.000 15.699 15.699) 22.201 8.549 ( 0.000 -12.111 -12.111) 17.128 8.649 ( -0.000 -6.033 -6.033) 8.532 8.855 ( 0.000 -7.637 -7.637) 10.800 8.909 ( 0.000 -9.776 -9.776) 13.826 9.270 ( 0.000 0.908 0.908) 1.284 9.882 ( 0.000 12.540 12.540) 17.734 11.034 ( -0.000 -4.486 -4.486) 6.345 11.618 ( 0.000 23.765 23.765) 33.609 11.710 ( 0.000 -0.414 -0.414) 0.586 12.130 ( -0.000 16.995 16.995) 24.035 14.138 ( 0.000 13.259 13.259) 18.751 17.183 ( 0.000 -0.636 -0.636) 0.900 17.932 ( 0.000 -9.821 -9.821) 13.889 18.367 ( -0.000 1.267 1.267) 1.792 ======================= Grid point 563 (69/84) ======================= q-point: ( 0.33 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.150 ( 0.440 0.440 6.384) 6.414 4.395 ( 10.633 10.633 -7.409) 16.763 5.378 ( 1.058 1.058 -9.962) 10.074 5.379 ( 0.241 0.241 -6.400) 6.409 5.643 ( -4.009 -4.009 -9.703) 11.238 6.820 ( 11.536 11.536 14.653) 21.929 8.056 ( -1.709 -1.709 5.577) 6.079 8.357 ( 1.909 1.909 -15.007) 15.248 8.662 ( -5.981 -5.981 -1.807) 8.649 8.735 ( -7.674 -7.674 -3.787) 11.494 8.884 ( -1.542 -1.542 -12.515) 12.704 9.481 ( -0.100 -0.100 4.831) 4.833 10.354 ( 1.144 1.144 16.861) 16.938 10.606 ( 3.988 3.988 11.220) 12.558 11.567 ( 1.174 1.174 19.223) 19.294 11.764 ( 3.839 3.839 8.197) 9.833 12.158 ( 18.070 18.070 -6.645) 26.405 14.223 ( 16.247 16.247 14.337) 27.083 17.263 ( 0.478 0.478 -1.338) 1.499 17.352 ( 2.368 2.368 -3.932) 5.166 18.873 ( -14.254 -14.254 -4.671) 20.692 ======================= Grid point 564 (70/84) ======================= q-point: ( 0.42 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.155 ( 0.060 -5.235 5.109) 7.315 4.591 ( 8.529 6.903 -11.560) 15.938 5.292 ( -5.027 10.361 -9.076) 14.662 5.451 ( 1.498 -8.743 -5.705) 10.547 5.664 ( 5.174 -5.528 -18.250) 19.758 6.997 ( 6.150 11.277 14.342) 19.253 8.060 ( 2.772 1.296 4.554) 5.487 8.385 ( -0.147 -2.948 -15.882) 16.154 8.567 ( -2.337 -4.917 -3.539) 6.493 8.621 ( -4.634 -11.171 -1.279) 12.162 8.863 ( -0.418 -0.918 -14.570) 14.605 9.338 ( -11.836 -7.765 -5.368) 15.140 10.228 ( -6.299 11.301 14.439) 19.387 10.795 ( 8.862 -6.412 5.472) 12.231 11.623 ( 4.128 0.001 25.637) 25.967 11.778 ( -1.055 -0.155 19.859) 19.887 12.543 ( 16.520 29.865 -5.016) 34.496 14.459 ( 7.219 20.433 13.702) 25.639 17.228 ( -2.106 4.030 -2.289) 5.091 17.531 ( 13.411 -6.579 -5.499) 15.918 18.544 ( -17.805 -10.708 -2.146) 20.888 ======================= Grid point 565 (71/84) ======================= q-point: (-0.50 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.155 ( 0.000 -6.941 4.412) 8.225 4.689 ( -0.000 3.766 -13.050) 13.583 5.227 ( 0.000 14.179 -8.495) 16.529 5.463 ( 0.000 -12.752 -4.181) 13.420 5.733 ( 0.000 -4.290 -22.806) 23.206 7.058 ( 0.000 11.221 14.180) 18.082 8.111 ( 0.000 3.383 5.885) 6.788 8.374 ( 0.000 -3.893 -13.586) 14.133 8.556 ( 0.000 -3.943 -6.118) 7.279 8.561 ( -0.000 -15.065 -0.569) 15.076 8.865 ( 0.000 -0.960 -16.478) 16.506 9.181 ( -0.000 -8.838 -8.593) 12.327 10.169 ( 0.000 11.226 14.481) 18.323 10.884 ( -0.000 -6.519 -0.470) 6.536 11.686 ( 0.000 -0.516 10.363) 10.375 11.751 ( 0.000 -1.073 43.754) 43.767 12.717 ( -0.000 32.367 -4.570) 32.688 14.524 ( 0.000 22.348 13.295) 26.004 17.206 ( 0.000 3.551 -2.423) 4.298 17.732 ( 0.000 -9.927 -8.123) 12.826 18.301 ( -0.000 -7.819 0.704) 7.850 ======================= Grid point 577 (72/84) ======================= q-point: ( 0.42 0.42 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.070 ( -3.027 -3.027 5.692) 7.123 4.715 ( 4.972 4.972 -14.983) 16.551 5.320 ( -3.235 -3.235 -4.491) 6.412 5.503 ( 4.626 4.626 -18.510) 19.632 5.590 ( 1.085 1.085 -19.669) 19.729 7.174 ( 6.340 6.340 14.415) 16.976 8.088 ( 3.097 3.097 1.354) 4.584 8.329 ( -3.782 -3.782 -11.372) 12.567 8.454 ( -4.664 -4.664 -1.437) 6.751 8.501 ( -2.649 -2.649 -6.659) 7.640 8.848 ( -0.400 -0.400 -15.303) 15.314 9.119 ( -12.310 -12.310 -11.368) 20.791 10.263 ( -4.235 -4.235 3.715) 7.048 10.828 ( 6.715 6.715 4.109) 10.347 11.646 ( 2.247 2.247 37.635) 37.769 11.753 ( -1.903 -1.903 27.243) 27.375 13.047 ( 19.003 19.003 -5.870) 27.508 14.792 ( 11.825 11.825 13.307) 21.371 17.343 ( 3.717 3.717 -3.936) 6.567 17.448 ( 2.102 2.102 -5.552) 6.297 18.281 ( -14.753 -14.753 -0.931) 20.885 ======================= Grid point 578 (73/84) ======================= q-point: (-0.50 0.42 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.040 ( 0.000 -4.164 5.593) 6.973 4.768 ( -0.000 3.467 -15.717) 16.095 5.290 ( 0.000 -5.256 -4.123) 6.681 5.499 ( 0.000 11.529 -19.229) 22.421 5.656 ( 0.000 -3.143 -23.230) 23.442 7.238 ( 0.000 6.640 14.400) 15.857 8.144 ( 0.000 2.675 -0.411) 2.707 8.314 ( -0.000 -9.301 -0.586) 9.319 8.356 ( 0.000 -0.642 -5.797) 5.832 8.487 ( -0.000 -2.932 -9.945) 10.368 8.849 ( 0.000 -0.592 -16.233) 16.244 8.969 ( -0.000 -10.899 -13.650) 17.467 10.210 ( 0.000 -4.061 1.812) 4.447 10.908 ( -0.000 6.438 -2.388) 6.867 11.691 ( 0.000 0.538 31.000) 31.004 11.715 ( -0.000 -1.700 43.988) 44.021 13.241 ( 0.000 19.148 -6.127) 20.105 14.908 ( 0.000 14.522 13.034) 19.514 17.338 ( 0.000 9.641 -4.343) 10.574 17.562 ( 0.000 -6.641 -6.791) 9.498 18.080 ( -0.000 -13.458 0.640) 13.473 ======================= Grid point 597 (74/84) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.998 ( 0.000 0.000 5.642) 5.642 4.805 ( -0.000 -0.000 -16.293) 16.293 5.240 ( 0.000 0.000 -4.085) 4.085 5.622 ( 0.000 0.000 -23.406) 23.406 5.622 ( 0.000 0.000 -23.406) 23.406 7.306 ( 0.000 0.000 14.481) 14.481 8.218 ( -0.000 -0.000 -0.619) 0.619 8.218 ( 0.000 0.000 -0.619) 0.619 8.308 ( 0.000 0.000 0.010) 0.010 8.458 ( -0.000 -0.000 -14.441) 14.441 8.843 ( -0.000 -0.000 -16.156) 16.156 8.843 ( -0.000 -0.000 -16.156) 16.156 10.155 ( 0.000 0.000 -1.348) 1.348 10.989 ( 0.000 0.000 -10.491) 10.491 11.697 ( 0.000 0.000 43.774) 43.774 11.697 ( 0.000 0.000 43.774) 43.774 13.436 ( 0.000 0.000 -6.455) 6.455 15.055 ( 0.000 0.000 12.757) 12.757 17.493 ( 0.000 0.000 -6.265) 6.265 17.493 ( 0.000 0.000 -6.265) 6.265 17.886 ( 0.000 0.000 1.894) 1.894 ======================= Grid point 732 (75/84) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.289 ( 1.839 1.839 1.839) 3.185 4.289 ( 1.839 1.839 1.839) 3.185 5.280 ( -2.105 -2.105 -2.105) 3.646 5.280 ( -2.105 -2.105 -2.105) 3.646 5.493 ( -5.839 -5.839 -5.839) 10.113 7.080 ( 11.320 11.320 11.320) 19.606 8.132 ( -2.204 -2.204 -2.204) 3.817 8.132 ( -2.204 -2.204 -2.204) 3.817 8.610 ( -4.497 -4.497 -4.497) 7.788 8.664 ( -5.622 -5.622 -5.622) 9.738 8.664 ( -5.622 -5.622 -5.622) 9.738 9.431 ( -9.401 -9.401 -9.401) 16.284 10.598 ( -0.753 -0.753 -0.753) 1.305 10.598 ( -0.753 -0.753 -0.753) 1.305 11.978 ( 14.081 14.081 14.081) 24.389 11.978 ( 14.081 14.081 14.081) 24.389 12.159 ( 11.858 11.858 11.858) 20.539 14.572 ( 17.862 17.862 17.862) 30.938 17.271 ( -0.377 -0.377 -0.377) 0.653 17.271 ( -0.377 -0.377 -0.377) 0.653 18.707 ( -11.928 -11.928 -11.928) 20.660 ======================= Grid point 733 (76/84) ======================= q-point: ( 0.42 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.229 ( -2.215 0.874 0.874) 2.537 4.432 ( 6.244 -3.261 -3.261) 7.762 5.209 ( -3.543 -0.125 -0.125) 3.547 5.320 ( 3.155 -6.787 -6.787) 10.104 5.416 ( -1.941 -7.852 -7.852) 11.272 7.253 ( 5.998 11.301 11.301) 17.070 8.113 ( 4.399 -0.039 -0.039) 4.399 8.147 ( -0.517 -6.304 -6.304) 8.930 8.500 ( -3.808 -3.423 -3.423) 6.158 8.592 ( -1.972 -6.400 -6.400) 9.263 8.593 ( -4.013 -6.837 -6.837) 10.469 9.155 ( -15.875 -12.809 -12.809) 24.087 10.404 ( -7.191 2.091 2.091) 7.776 10.708 ( 3.227 -8.941 -8.941) 13.050 11.999 ( -0.843 19.535 19.535) 27.640 12.320 ( 12.781 16.204 16.204) 26.240 12.524 ( 17.096 11.498 11.498) 23.594 14.844 ( 8.744 21.817 21.817) 32.069 17.203 ( -2.626 0.572 0.572) 2.748 17.412 ( 10.375 -6.068 -6.068) 13.464 18.425 ( -15.315 -9.818 -9.818) 20.672 ======================= Grid point 734 (77/84) ======================= q-point: (-0.50 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.206 ( 0.000 -0.330 -0.330) 0.467 4.502 ( -0.000 -4.674 -4.674) 6.610 5.165 ( 0.000 1.215 1.215) 1.718 5.358 ( 0.000 -8.472 -8.472) 11.982 5.401 ( 0.000 -8.837 -8.837) 12.497 7.313 ( 0.000 11.304 11.304) 15.986 8.136 ( -0.000 -6.978 -6.978) 9.869 8.209 ( 0.000 2.392 2.392) 3.383 8.468 ( -0.000 -3.736 -3.736) 5.283 8.523 ( 0.000 -9.411 -9.411) 13.309 8.571 ( 0.000 -6.335 -6.335) 8.959 8.964 ( -0.000 -13.053 -13.053) 18.460 10.335 ( 0.000 1.078 1.078) 1.524 10.738 ( 0.000 -9.984 -9.984) 14.119 11.988 ( 0.000 18.971 18.971) 26.829 12.451 ( 0.000 17.853 17.853) 25.248 12.706 ( 0.000 11.956 11.956) 16.909 14.924 ( 0.000 23.748 23.748) 33.584 17.176 ( 0.000 0.205 0.205) 0.289 17.565 ( 0.000 -8.382 -8.382) 11.854 18.224 ( -0.000 -8.363 -8.363) 11.827 ======================= Grid point 746 (78/84) ======================= q-point: ( 0.42 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.185 ( -3.168 -3.168 5.725) 7.270 4.455 ( 3.082 3.082 -11.094) 11.919 5.222 ( -2.132 -2.132 -5.178) 5.992 5.241 ( 0.583 0.583 -8.518) 8.558 5.307 ( -2.834 -2.834 -9.384) 10.204 7.430 ( 6.256 6.256 11.192) 14.267 8.098 ( 2.200 2.200 -0.428) 3.140 8.117 ( 0.048 0.048 -7.607) 7.608 8.423 ( -4.166 -4.166 -1.684) 6.128 8.433 ( -4.908 -4.908 -2.176) 7.274 8.565 ( -1.394 -1.394 -12.420) 12.575 8.861 ( -15.098 -15.098 -14.584) 25.858 10.306 ( -7.657 -7.657 1.152) 10.890 10.636 ( 0.260 0.260 -17.253) 17.257 12.338 ( 6.662 6.662 30.898) 32.303 12.364 ( 5.447 5.447 30.624) 31.578 12.939 ( 18.145 18.145 -4.810) 26.107 15.210 ( 13.357 13.357 25.747) 31.933 17.256 ( 1.805 1.805 -3.911) 4.671 17.332 ( 1.366 1.366 -5.863) 6.173 18.178 ( -13.885 -13.885 -9.426) 21.782 ======================= Grid point 747 (79/84) ======================= q-point: (-0.50 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.151 ( 0.000 -3.528 5.300) 6.367 4.492 ( -0.000 1.730 -11.789) 11.916 5.203 ( -0.000 -5.052 -4.472) 6.747 5.226 ( 0.000 3.577 -8.964) 9.652 5.303 ( 0.000 -3.401 -12.764) 13.209 7.492 ( 0.000 6.595 11.100) 12.912 8.082 ( 0.000 2.462 -4.908) 5.491 8.256 ( 0.000 1.724 -2.002) 2.642 8.291 ( -0.000 -9.259 -2.077) 9.489 8.392 ( -0.000 -4.523 -2.496) 5.166 8.544 ( 0.000 -0.506 -13.457) 13.466 8.688 ( -0.000 -13.404 -14.355) 19.640 10.223 ( 0.000 -8.397 -0.153) 8.399 10.643 ( 0.000 -0.668 -18.996) 19.008 12.332 ( 0.000 13.618 30.518) 33.419 12.494 ( 0.000 -1.880 33.920) 33.972 13.125 ( 0.000 18.353 -5.298) 19.102 15.341 ( 0.000 16.096 27.804) 32.127 17.243 ( 0.000 6.741 -4.656) 8.192 17.421 ( 0.000 -5.667 -7.172) 9.140 17.994 ( -0.000 -13.733 -9.300) 16.586 ======================= Grid point 766 (80/84) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.112 ( 0.000 0.000 5.609) 5.609 4.515 ( -0.000 -0.000 -12.682) 12.682 5.156 ( 0.000 0.000 -4.280) 4.280 5.267 ( 0.000 0.000 -12.865) 12.865 5.267 ( 0.000 0.000 -12.865) 12.865 7.560 ( 0.000 0.000 10.981) 10.981 8.195 ( -0.000 -0.000 -1.896) 1.896 8.195 ( 0.000 0.000 -1.896) 1.896 8.234 ( -0.000 -0.000 -8.468) 8.468 8.308 ( 0.000 0.000 -0.004) 0.004 8.539 ( -0.000 -0.000 -13.563) 13.563 8.539 ( -0.000 -0.000 -13.563) 13.563 10.130 ( 0.000 0.000 -1.160) 1.160 10.643 ( 0.000 0.000 -21.321) 21.321 12.473 ( 0.000 0.000 33.818) 33.818 12.473 ( 0.000 0.000 33.818) 33.818 13.313 ( 0.000 0.000 -5.671) 5.671 15.505 ( 0.000 0.000 30.127) 30.127 17.362 ( 0.000 0.000 -6.697) 6.697 17.362 ( 0.000 0.000 -6.697) 6.697 17.802 ( -0.000 -0.000 -10.224) 10.224 ======================= Grid point 915 (81/84) ======================= q-point: ( 0.42 0.42 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.285 ( -0.999 -0.999 -0.999) 1.730 4.285 ( -0.999 -0.999 -0.999) 1.730 5.140 ( -2.500 -2.500 -2.500) 4.330 5.140 ( -2.500 -2.500 -2.500) 4.330 5.181 ( -4.183 -4.183 -4.183) 7.246 7.604 ( 6.183 6.183 6.183) 10.710 8.066 ( 0.105 0.105 0.105) 0.182 8.066 ( 0.105 0.105 0.105) 0.182 8.391 ( -2.712 -2.712 -2.712) 4.697 8.391 ( -3.184 -3.184 -3.184) 5.515 8.391 ( -3.184 -3.184 -3.184) 5.515 8.559 ( -14.621 -14.621 -14.621) 25.325 10.319 ( -6.020 -6.020 -6.020) 10.426 10.319 ( -6.020 -6.020 -6.020) 10.426 12.823 ( 11.663 11.663 11.663) 20.201 12.823 ( 11.663 11.663 11.663) 20.201 12.903 ( 9.656 9.656 9.656) 16.725 15.683 ( 19.223 19.223 19.223) 33.295 17.231 ( -0.891 -0.891 -0.891) 1.543 17.231 ( -0.891 -0.891 -0.891) 1.543 17.930 ( -14.376 -14.376 -14.376) 24.900 ======================= Grid point 916 (82/84) ======================= q-point: (-0.50 0.42 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.225 ( 0.000 0.897 0.897) 1.268 4.327 ( -0.000 -3.697 -3.697) 5.229 5.118 ( -0.000 -2.660 -2.660) 3.763 5.120 ( 0.000 -3.738 -3.738) 5.286 5.137 ( 0.000 -4.457 -4.457) 6.302 7.666 ( -0.000 6.237 6.237) 8.820 8.032 ( 0.000 0.897 0.897) 1.269 8.204 ( 0.000 -6.124 -6.124) 8.661 8.235 ( -0.000 -1.777 -1.777) 2.514 8.351 ( -0.000 -2.121 -2.121) 2.999 8.376 ( 0.000 -3.411 -3.411) 4.824 8.426 ( -0.000 -10.601 -10.601) 14.993 10.194 ( 0.000 -4.264 -4.264) 6.030 10.322 ( 0.000 -9.657 -9.657) 13.656 12.820 ( 0.000 17.726 17.726) 25.068 12.998 ( 0.000 9.541 9.541) 13.494 13.066 ( 0.000 6.175 6.175) 8.733 15.883 ( 0.000 23.740 23.740) 33.574 17.189 ( 0.000 0.343 0.343) 0.484 17.297 ( 0.000 -4.910 -4.910) 6.943 17.734 ( -0.000 -15.813 -15.813) 22.363 ======================= Grid point 935 (83/84) ======================= q-point: (-0.50 -0.50 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.208 ( 0.000 0.000 3.760) 3.760 4.318 ( -0.000 -0.000 -6.989) 6.989 5.081 ( -0.000 -0.000 -3.001) 3.001 5.096 ( 0.000 0.000 -5.011) 5.011 5.096 ( 0.000 0.000 -5.011) 5.011 7.730 ( 0.000 0.000 5.946) 5.946 8.115 ( 0.000 0.000 -3.747) 3.747 8.132 ( -0.000 -0.000 -4.236) 4.236 8.132 ( -0.000 -0.000 -4.236) 4.236 8.308 ( 0.000 0.000 -0.008) 0.008 8.350 ( 0.000 0.000 -5.097) 5.097 8.350 ( 0.000 0.000 -5.097) 5.097 10.111 ( 0.000 0.000 -0.666) 0.666 10.261 ( 0.000 0.000 -15.103) 15.103 13.000 ( 0.000 0.000 18.737) 18.737 13.000 ( 0.000 0.000 18.737) 18.737 13.222 ( 0.000 0.000 -3.318) 3.318 16.144 ( -0.000 -0.000 32.013) 32.013 17.245 ( 0.000 0.000 -4.615) 4.615 17.245 ( 0.000 0.000 -4.615) 4.615 17.500 ( -0.000 -0.000 -19.356) 19.356 ======================= Grid point 1194 (84/84) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.247 ( -0.000 -0.000 -0.000) 0.000 4.247 ( -0.000 -0.000 -0.000) 0.000 5.049 ( 0.000 0.000 0.000) 0.000 5.049 ( 0.000 0.000 0.000) 0.000 5.049 ( 0.000 0.000 0.000) 0.000 7.789 ( 0.000 0.000 0.000) 0.000 8.079 ( 0.000 0.000 0.000) 0.000 8.079 ( 0.000 0.000 0.000) 0.000 8.079 ( 0.000 0.000 0.000) 0.000 8.308 ( 0.000 0.000 0.000) 0.000 8.308 ( 0.000 0.000 0.000) 0.000 8.308 ( 0.000 0.000 0.000) 0.000 10.105 ( 0.000 0.000 0.000) 0.000 10.105 ( 0.000 0.000 0.000) 0.000 13.188 ( 0.000 0.000 0.000) 0.000 13.188 ( 0.000 0.000 0.000) 0.000 13.188 ( 0.000 0.000 0.000) 0.000 16.576 ( -0.000 -0.000 -0.000) 0.000 17.197 ( 0.000 0.000 0.000) 0.000 17.197 ( 0.000 0.000 0.000) 0.000 17.197 ( 0.000 0.000 0.000) 0.000 =================== 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 3/36288 10.0 1897.198 1897.198 1897.198 0.000 0.000 0.000 3/36288 20.0 4315.073 4315.073 4315.073 0.000 0.000 0.000 3/36288 30.0 1742.793 1742.793 1742.793 0.000 0.000 0.000 3/36288 40.0 708.815 708.815 708.815 0.000 0.000 0.000 3/36288 50.0 362.348 362.348 362.348 0.000 0.000 0.000 3/36288 60.0 218.372 218.372 218.372 0.000 0.000 0.000 3/36288 70.0 148.957 148.957 148.957 -0.000 0.000 0.000 3/36288 80.0 111.218 111.218 111.218 -0.000 0.000 0.000 3/36288 90.0 88.510 88.510 88.510 -0.000 0.000 0.000 3/36288 100.0 73.656 73.656 73.656 -0.000 0.000 0.000 3/36288 110.0 63.265 63.265 63.265 -0.000 0.000 0.000 3/36288 120.0 55.603 55.603 55.603 -0.000 0.000 0.000 3/36288 130.0 49.715 49.715 49.715 -0.000 0.000 0.000 3/36288 140.0 45.040 45.040 45.040 -0.000 0.000 0.000 3/36288 150.0 41.232 41.232 41.232 -0.000 0.000 0.000 3/36288 160.0 38.063 38.063 38.063 -0.000 0.000 0.000 3/36288 170.0 35.382 35.382 35.382 -0.000 0.000 0.000 3/36288 180.0 33.080 33.080 33.080 -0.000 0.000 0.000 3/36288 190.0 31.081 31.081 31.081 -0.000 0.000 0.000 3/36288 200.0 29.325 29.325 29.325 -0.000 0.000 0.000 3/36288 210.0 27.771 27.771 27.771 -0.000 0.000 0.000 3/36288 220.0 26.383 26.383 26.383 -0.000 0.000 0.000 3/36288 230.0 25.136 25.136 25.136 -0.000 0.000 0.000 3/36288 240.0 24.008 24.008 24.008 -0.000 0.000 0.000 3/36288 250.0 22.983 22.983 22.983 -0.000 0.000 0.000 3/36288 260.0 22.047 22.047 22.047 -0.000 0.000 0.000 3/36288 270.0 21.188 21.188 21.188 -0.000 0.000 0.000 3/36288 280.0 20.396 20.396 20.396 -0.000 0.000 0.000 3/36288 290.0 19.664 19.664 19.664 -0.000 0.000 0.000 3/36288 300.0 18.986 18.986 18.986 -0.000 0.000 0.000 3/36288 310.0 18.354 18.354 18.354 -0.000 0.000 0.000 3/36288 320.0 17.765 17.765 17.765 -0.000 0.000 0.000 3/36288 330.0 17.214 17.214 17.214 -0.000 0.000 0.000 3/36288 340.0 16.697 16.697 16.697 -0.000 0.000 0.000 3/36288 350.0 16.211 16.211 16.211 -0.000 0.000 0.000 3/36288 360.0 15.754 15.754 15.754 -0.000 0.000 0.000 3/36288 370.0 15.323 15.323 15.323 -0.000 0.000 0.000 3/36288 380.0 14.915 14.915 14.915 -0.000 0.000 0.000 3/36288 390.0 14.529 14.529 14.529 -0.000 0.000 0.000 3/36288 400.0 14.163 14.163 14.163 -0.000 0.000 0.000 3/36288 410.0 13.816 13.816 13.816 -0.000 0.000 0.000 3/36288 420.0 13.485 13.485 13.485 -0.000 0.000 0.000 3/36288 430.0 13.170 13.170 13.170 -0.000 0.000 0.000 3/36288 440.0 12.870 12.870 12.870 -0.000 0.000 0.000 3/36288 450.0 12.584 12.584 12.584 -0.000 0.000 0.000 3/36288 460.0 12.310 12.310 12.310 -0.000 0.000 0.000 3/36288 470.0 12.049 12.049 12.049 -0.000 0.000 0.000 3/36288 480.0 11.798 11.798 11.798 -0.000 0.000 0.000 3/36288 490.0 11.558 11.558 11.558 -0.000 0.000 0.000 3/36288 500.0 11.327 11.327 11.327 -0.000 0.000 0.000 3/36288 510.0 11.106 11.106 11.106 -0.000 0.000 0.000 3/36288 520.0 10.893 10.893 10.893 -0.000 0.000 0.000 3/36288 530.0 10.688 10.688 10.688 -0.000 0.000 0.000 3/36288 540.0 10.491 10.491 10.491 -0.000 0.000 0.000 3/36288 550.0 10.302 10.302 10.302 -0.000 0.000 0.000 3/36288 560.0 10.119 10.119 10.119 -0.000 0.000 0.000 3/36288 570.0 9.942 9.942 9.942 -0.000 0.000 0.000 3/36288 580.0 9.772 9.772 9.772 -0.000 0.000 0.000 3/36288 590.0 9.607 9.607 9.607 -0.000 0.000 0.000 3/36288 600.0 9.448 9.448 9.448 -0.000 0.000 0.000 3/36288 610.0 9.294 9.294 9.294 -0.000 0.000 0.000 3/36288 620.0 9.146 9.146 9.146 -0.000 0.000 0.000 3/36288 630.0 9.002 9.002 9.002 -0.000 0.000 0.000 3/36288 640.0 8.862 8.862 8.862 -0.000 0.000 0.000 3/36288 650.0 8.727 8.727 8.727 -0.000 0.000 0.000 3/36288 660.0 8.596 8.596 8.596 -0.000 0.000 0.000 3/36288 670.0 8.468 8.468 8.468 -0.000 0.000 0.000 3/36288 680.0 8.345 8.345 8.345 -0.000 0.000 0.000 3/36288 690.0 8.225 8.225 8.225 -0.000 0.000 0.000 3/36288 700.0 8.108 8.108 8.108 -0.000 0.000 0.000 3/36288 710.0 7.995 7.995 7.995 -0.000 0.000 0.000 3/36288 720.0 7.885 7.885 7.885 -0.000 0.000 0.000 3/36288 730.0 7.778 7.778 7.778 -0.000 0.000 0.000 3/36288 740.0 7.674 7.674 7.674 -0.000 0.000 0.000 3/36288 750.0 7.572 7.572 7.572 -0.000 0.000 0.000 3/36288 760.0 7.474 7.474 7.474 -0.000 0.000 0.000 3/36288 770.0 7.377 7.377 7.377 -0.000 0.000 0.000 3/36288 780.0 7.284 7.284 7.284 -0.000 0.000 0.000 3/36288 790.0 7.192 7.192 7.192 -0.000 0.000 0.000 3/36288 800.0 7.103 7.103 7.103 -0.000 0.000 0.000 3/36288 810.0 7.016 7.016 7.016 -0.000 0.000 0.000 3/36288 820.0 6.932 6.932 6.932 -0.000 0.000 0.000 3/36288 830.0 6.849 6.849 6.849 -0.000 0.000 0.000 3/36288 840.0 6.768 6.768 6.768 -0.000 0.000 0.000 3/36288 850.0 6.689 6.689 6.689 -0.000 0.000 0.000 3/36288 860.0 6.612 6.612 6.612 -0.000 0.000 0.000 3/36288 870.0 6.537 6.537 6.537 -0.000 0.000 0.000 3/36288 880.0 6.463 6.463 6.463 -0.000 0.000 0.000 3/36288 890.0 6.391 6.391 6.391 -0.000 0.000 0.000 3/36288 900.0 6.321 6.321 6.321 -0.000 0.000 0.000 3/36288 910.0 6.252 6.252 6.252 -0.000 0.000 0.000 3/36288 920.0 6.185 6.185 6.185 -0.000 0.000 0.000 3/36288 930.0 6.119 6.119 6.119 -0.000 0.000 0.000 3/36288 940.0 6.055 6.055 6.055 -0.000 0.000 0.000 3/36288 950.0 5.991 5.991 5.991 -0.000 0.000 0.000 3/36288 960.0 5.930 5.930 5.930 -0.000 0.000 0.000 3/36288 970.0 5.869 5.869 5.869 -0.000 0.000 0.000 3/36288 980.0 5.810 5.810 5.810 -0.000 0.000 0.000 3/36288 990.0 5.751 5.751 5.751 -0.000 0.000 0.000 3/36288 1000.0 5.695 5.695 5.695 -0.000 0.000 0.000 3/36288 Thermal conductivity related properties were written into "kappa-m121212.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:28:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|