----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:18:18]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.483091719999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.483091719999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.419144190000000 Atomic positions (fractional): *1 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 2 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 *3 Br 0.50000000000000 0.00000000000000 0.64797149404389 79.904 4 Br 0.00000000000000 0.50000000000000 0.35202850595611 79.904 *5 Ba 0.00000000000000 0.50000000000000 0.80703481206965 137.327 6 Ba 0.50000000000000 0.00000000000000 0.19296518793035 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.483091719999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.483091719999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.419144190000000 Atomic positions (fractional): *1 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 1 2 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 2 *3 Br 0.50000000000000 0.00000000000000 0.64797149404389 79.904 > 3 4 Br 0.00000000000000 0.50000000000000 0.35202850595611 79.904 > 4 *5 Ba 0.00000000000000 0.50000000000000 0.80703481206965 137.327 > 5 6 Ba 0.50000000000000 0.00000000000000 0.19296518793035 137.327 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.449275159999997 0.000000000000000 0.000000000000000 b 0.000000000000000 13.449275159999997 0.000000000000000 c 0.000000000000000 0.000000000000000 14.838288380000000 Atomic positions (fractional): *1 F 0.16666666666667 0.16666666666667 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.16666666666667 0.00000000000000 18.998 > 1 3 F 0.83333333333333 0.16666666666667 0.00000000000000 18.998 > 1 4 F 0.16666666666667 0.50000000000000 0.00000000000000 18.998 > 1 5 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 1 6 F 0.83333333333333 0.50000000000000 0.00000000000000 18.998 > 1 7 F 0.16666666666667 0.83333333333333 0.00000000000000 18.998 > 1 8 F 0.50000000000000 0.83333333333333 0.00000000000000 18.998 > 1 9 F 0.83333333333333 0.83333333333333 0.00000000000000 18.998 > 1 10 F 0.16666666666667 0.16666666666667 0.50000000000000 18.998 > 1 11 F 0.50000000000000 0.16666666666667 0.50000000000000 18.998 > 1 12 F 0.83333333333333 0.16666666666667 0.50000000000000 18.998 > 1 13 F 0.16666666666667 0.50000000000000 0.50000000000000 18.998 > 1 14 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 > 1 15 F 0.83333333333333 0.50000000000000 0.50000000000000 18.998 > 1 16 F 0.16666666666667 0.83333333333333 0.50000000000000 18.998 > 1 17 F 0.50000000000000 0.83333333333333 0.50000000000000 18.998 > 1 18 F 0.83333333333333 0.83333333333333 0.50000000000000 18.998 > 1 19 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 2 20 F 0.33333333333333 0.00000000000000 0.00000000000000 18.998 > 2 21 F 0.66666666666667 0.00000000000000 0.00000000000000 18.998 > 2 22 F 0.00000000000000 0.33333333333333 0.00000000000000 18.998 > 2 23 F 0.33333333333333 0.33333333333333 0.00000000000000 18.998 > 2 24 F 0.66666666666667 0.33333333333333 0.00000000000000 18.998 > 2 25 F 0.00000000000000 0.66666666666667 0.00000000000000 18.998 > 2 26 F 0.33333333333333 0.66666666666667 0.00000000000000 18.998 > 2 27 F 0.66666666666667 0.66666666666667 0.00000000000000 18.998 > 2 28 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 > 2 29 F 0.33333333333333 0.00000000000000 0.50000000000000 18.998 > 2 30 F 0.66666666666667 0.00000000000000 0.50000000000000 18.998 > 2 31 F 0.00000000000000 0.33333333333333 0.50000000000000 18.998 > 2 32 F 0.33333333333333 0.33333333333333 0.50000000000000 18.998 > 2 33 F 0.66666666666667 0.33333333333333 0.50000000000000 18.998 > 2 34 F 0.00000000000000 0.66666666666667 0.50000000000000 18.998 > 2 35 F 0.33333333333333 0.66666666666667 0.50000000000000 18.998 > 2 36 F 0.66666666666667 0.66666666666667 0.50000000000000 18.998 > 2 *37 Br 0.16666666666667 0.00000000000000 0.32398574702195 79.904 > 3 38 Br 0.50000000000000 0.00000000000000 0.32398574702195 79.904 > 3 39 Br 0.83333333333333 0.00000000000000 0.32398574702195 79.904 > 3 40 Br 0.16666666666667 0.33333333333333 0.32398574702195 79.904 > 3 41 Br 0.50000000000000 0.33333333333333 0.32398574702195 79.904 > 3 42 Br 0.83333333333333 0.33333333333333 0.32398574702195 79.904 > 3 43 Br 0.16666666666667 0.66666666666667 0.32398574702195 79.904 > 3 44 Br 0.50000000000000 0.66666666666667 0.32398574702195 79.904 > 3 45 Br 0.83333333333333 0.66666666666667 0.32398574702195 79.904 > 3 46 Br 0.16666666666667 0.00000000000000 0.82398574702195 79.904 > 3 47 Br 0.50000000000000 0.00000000000000 0.82398574702195 79.904 > 3 48 Br 0.83333333333333 0.00000000000000 0.82398574702195 79.904 > 3 49 Br 0.16666666666667 0.33333333333333 0.82398574702195 79.904 > 3 50 Br 0.50000000000000 0.33333333333333 0.82398574702195 79.904 > 3 51 Br 0.83333333333333 0.33333333333333 0.82398574702195 79.904 > 3 52 Br 0.16666666666667 0.66666666666667 0.82398574702195 79.904 > 3 53 Br 0.50000000000000 0.66666666666667 0.82398574702195 79.904 > 3 54 Br 0.83333333333333 0.66666666666667 0.82398574702195 79.904 > 3 55 Br 0.00000000000000 0.16666666666667 0.17601425297805 79.904 > 4 56 Br 0.33333333333333 0.16666666666667 0.17601425297805 79.904 > 4 57 Br 0.66666666666667 0.16666666666667 0.17601425297805 79.904 > 4 58 Br 0.00000000000000 0.50000000000000 0.17601425297805 79.904 > 4 59 Br 0.33333333333333 0.50000000000000 0.17601425297805 79.904 > 4 60 Br 0.66666666666667 0.50000000000000 0.17601425297805 79.904 > 4 61 Br 0.00000000000000 0.83333333333333 0.17601425297805 79.904 > 4 62 Br 0.33333333333333 0.83333333333333 0.17601425297805 79.904 > 4 63 Br 0.66666666666667 0.83333333333333 0.17601425297805 79.904 > 4 64 Br 0.00000000000000 0.16666666666667 0.67601425297805 79.904 > 4 65 Br 0.33333333333333 0.16666666666667 0.67601425297805 79.904 > 4 66 Br 0.66666666666667 0.16666666666667 0.67601425297805 79.904 > 4 67 Br 0.00000000000000 0.50000000000000 0.67601425297805 79.904 > 4 68 Br 0.33333333333333 0.50000000000000 0.67601425297805 79.904 > 4 69 Br 0.66666666666667 0.50000000000000 0.67601425297805 79.904 > 4 70 Br 0.00000000000000 0.83333333333333 0.67601425297805 79.904 > 4 71 Br 0.33333333333333 0.83333333333333 0.67601425297805 79.904 > 4 72 Br 0.66666666666667 0.83333333333333 0.67601425297805 79.904 > 4 *73 Ba 0.00000000000000 0.16666666666667 0.40351740603483 137.327 > 5 74 Ba 0.33333333333333 0.16666666666667 0.40351740603483 137.327 > 5 75 Ba 0.66666666666667 0.16666666666667 0.40351740603483 137.327 > 5 76 Ba 0.00000000000000 0.50000000000000 0.40351740603483 137.327 > 5 77 Ba 0.33333333333333 0.50000000000000 0.40351740603483 137.327 > 5 78 Ba 0.66666666666667 0.50000000000000 0.40351740603483 137.327 > 5 79 Ba 0.00000000000000 0.83333333333333 0.40351740603483 137.327 > 5 80 Ba 0.33333333333333 0.83333333333333 0.40351740603483 137.327 > 5 81 Ba 0.66666666666667 0.83333333333333 0.40351740603483 137.327 > 5 82 Ba 0.00000000000000 0.16666666666667 0.90351740603483 137.327 > 5 83 Ba 0.33333333333333 0.16666666666667 0.90351740603483 137.327 > 5 84 Ba 0.66666666666667 0.16666666666667 0.90351740603483 137.327 > 5 85 Ba 0.00000000000000 0.50000000000000 0.90351740603483 137.327 > 5 86 Ba 0.33333333333333 0.50000000000000 0.90351740603483 137.327 > 5 87 Ba 0.66666666666667 0.50000000000000 0.90351740603483 137.327 > 5 88 Ba 0.00000000000000 0.83333333333333 0.90351740603483 137.327 > 5 89 Ba 0.33333333333333 0.83333333333333 0.90351740603483 137.327 > 5 90 Ba 0.66666666666667 0.83333333333333 0.90351740603483 137.327 > 5 91 Ba 0.16666666666667 0.00000000000000 0.09648259396517 137.327 > 6 92 Ba 0.50000000000000 0.00000000000000 0.09648259396517 137.327 > 6 93 Ba 0.83333333333333 0.00000000000000 0.09648259396517 137.327 > 6 94 Ba 0.16666666666667 0.33333333333333 0.09648259396517 137.327 > 6 95 Ba 0.50000000000000 0.33333333333333 0.09648259396517 137.327 > 6 96 Ba 0.83333333333333 0.33333333333333 0.09648259396517 137.327 > 6 97 Ba 0.16666666666667 0.66666666666667 0.09648259396517 137.327 > 6 98 Ba 0.50000000000000 0.66666666666667 0.09648259396517 137.327 > 6 99 Ba 0.83333333333333 0.66666666666667 0.09648259396517 137.327 > 6 100 Ba 0.16666666666667 0.00000000000000 0.59648259396517 137.327 > 6 101 Ba 0.50000000000000 0.00000000000000 0.59648259396517 137.327 > 6 102 Ba 0.83333333333333 0.00000000000000 0.59648259396517 137.327 > 6 103 Ba 0.16666666666667 0.33333333333333 0.59648259396517 137.327 > 6 104 Ba 0.50000000000000 0.33333333333333 0.59648259396517 137.327 > 6 105 Ba 0.83333333333333 0.33333333333333 0.59648259396517 137.327 > 6 106 Ba 0.16666666666667 0.66666666666667 0.59648259396517 137.327 > 6 107 Ba 0.50000000000000 0.66666666666667 0.59648259396517 137.327 > 6 108 Ba 0.83333333333333 0.66666666666667 0.59648259396517 137.327 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.3742456 0.0000000 0.0000000 0.0000000 3.3742456 0.0000000 0.0000000 0.0000000 3.2874155 -------------------------- Born effective charges -------------------------- 1 F -1.4248320 0.0000000 0.0000000 0.0000000 -1.4248320 0.0000000 0.0000000 0.0000000 -1.5998456 2 F -1.4248320 0.0000000 0.0000000 0.0000000 -1.4248320 0.0000000 0.0000000 0.0000000 -1.5998456 3 Br -1.2811936 0.0000000 0.0000000 0.0000000 -1.2811936 0.0000000 0.0000000 0.0000000 -1.1242043 4 Br -1.2811936 0.0000000 0.0000000 0.0000000 -1.2811936 0.0000000 0.0000000 0.0000000 -1.1242043 5 Ba 2.7060256 0.0000000 0.0000000 0.0000000 2.7060256 0.0000000 0.0000000 0.0000000 2.7240499 6 Ba 2.7060256 0.0000000 0.0000000 0.0000000 2.7060256 0.0000000 0.0000000 0.0000000 2.7240499 ---------------------------------------------------------------------------- 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: 324/324 Permutation basis: 3366/3366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 256 Number of blocks in projector: 262 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: 96 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 24 Use standard eigh solver. Tree of FC basis block matrices: - (256, 250), data: False |-- (24, 24), data: True |-- (64, 61), data: True |-- (72, 72), data: True |-- (96, 93), data: True ----- Solver_atoms: 1 -- 108 / 108 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 80 / 80 - Time: 0.173 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.179 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 324/324 Permutation basis: 3366/3366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 256 Number of blocks in projector: 262 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: 96 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 24 Use standard eigh solver. Tree of FC basis block matrices: - (256, 250), data: False |-- (24, 24), data: True |-- (64, 61), data: True |-- (72, 72), data: True |-- (96, 93), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:18:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:18:23]------------------------- 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: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.483091719999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.483091719999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.419144190000000 Atomic positions (fractional): 1 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 2 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 3 Br 0.50000000000000 0.00000000000000 0.64797149404389 79.904 4 Br 0.00000000000000 0.50000000000000 0.35202850595611 79.904 5 Ba 0.00000000000000 0.50000000000000 0.80703481206965 137.327 6 Ba 0.50000000000000 0.00000000000000 0.19296518793035 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.449275159999997 0.000000000000000 0.000000000000000 b 0.000000000000000 13.449275159999997 0.000000000000000 c 0.000000000000000 0.000000000000000 14.838288380000000 Atomic positions (fractional): 1 F 0.16666666666667 0.16666666666667 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.16666666666667 0.00000000000000 18.998 > 1 3 F 0.83333333333333 0.16666666666667 0.00000000000000 18.998 > 1 4 F 0.16666666666667 0.50000000000000 0.00000000000000 18.998 > 1 5 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 1 6 F 0.83333333333333 0.50000000000000 0.00000000000000 18.998 > 1 7 F 0.16666666666667 0.83333333333333 0.00000000000000 18.998 > 1 8 F 0.50000000000000 0.83333333333333 0.00000000000000 18.998 > 1 9 F 0.83333333333333 0.83333333333333 0.00000000000000 18.998 > 1 10 F 0.16666666666667 0.16666666666667 0.50000000000000 18.998 > 1 11 F 0.50000000000000 0.16666666666667 0.50000000000000 18.998 > 1 12 F 0.83333333333333 0.16666666666667 0.50000000000000 18.998 > 1 13 F 0.16666666666667 0.50000000000000 0.50000000000000 18.998 > 1 14 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 > 1 15 F 0.83333333333333 0.50000000000000 0.50000000000000 18.998 > 1 16 F 0.16666666666667 0.83333333333333 0.50000000000000 18.998 > 1 17 F 0.50000000000000 0.83333333333333 0.50000000000000 18.998 > 1 18 F 0.83333333333333 0.83333333333333 0.50000000000000 18.998 > 1 19 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 19 20 F 0.33333333333333 0.00000000000000 0.00000000000000 18.998 > 19 21 F 0.66666666666667 0.00000000000000 0.00000000000000 18.998 > 19 22 F 0.00000000000000 0.33333333333333 0.00000000000000 18.998 > 19 23 F 0.33333333333333 0.33333333333333 0.00000000000000 18.998 > 19 24 F 0.66666666666667 0.33333333333333 0.00000000000000 18.998 > 19 25 F 0.00000000000000 0.66666666666667 0.00000000000000 18.998 > 19 26 F 0.33333333333333 0.66666666666667 0.00000000000000 18.998 > 19 27 F 0.66666666666667 0.66666666666667 0.00000000000000 18.998 > 19 28 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 > 19 29 F 0.33333333333333 0.00000000000000 0.50000000000000 18.998 > 19 30 F 0.66666666666667 0.00000000000000 0.50000000000000 18.998 > 19 31 F 0.00000000000000 0.33333333333333 0.50000000000000 18.998 > 19 32 F 0.33333333333333 0.33333333333333 0.50000000000000 18.998 > 19 33 F 0.66666666666667 0.33333333333333 0.50000000000000 18.998 > 19 34 F 0.00000000000000 0.66666666666667 0.50000000000000 18.998 > 19 35 F 0.33333333333333 0.66666666666667 0.50000000000000 18.998 > 19 36 F 0.66666666666667 0.66666666666667 0.50000000000000 18.998 > 19 37 Br 0.16666666666667 0.00000000000000 0.32398574702195 79.904 > 37 38 Br 0.50000000000000 0.00000000000000 0.32398574702195 79.904 > 37 39 Br 0.83333333333333 0.00000000000000 0.32398574702195 79.904 > 37 40 Br 0.16666666666667 0.33333333333333 0.32398574702195 79.904 > 37 41 Br 0.50000000000000 0.33333333333333 0.32398574702195 79.904 > 37 42 Br 0.83333333333333 0.33333333333333 0.32398574702195 79.904 > 37 43 Br 0.16666666666667 0.66666666666667 0.32398574702195 79.904 > 37 44 Br 0.50000000000000 0.66666666666667 0.32398574702195 79.904 > 37 45 Br 0.83333333333333 0.66666666666667 0.32398574702195 79.904 > 37 46 Br 0.16666666666667 0.00000000000000 0.82398574702195 79.904 > 37 47 Br 0.50000000000000 0.00000000000000 0.82398574702195 79.904 > 37 48 Br 0.83333333333333 0.00000000000000 0.82398574702195 79.904 > 37 49 Br 0.16666666666667 0.33333333333333 0.82398574702195 79.904 > 37 50 Br 0.50000000000000 0.33333333333333 0.82398574702195 79.904 > 37 51 Br 0.83333333333333 0.33333333333333 0.82398574702195 79.904 > 37 52 Br 0.16666666666667 0.66666666666667 0.82398574702195 79.904 > 37 53 Br 0.50000000000000 0.66666666666667 0.82398574702195 79.904 > 37 54 Br 0.83333333333333 0.66666666666667 0.82398574702195 79.904 > 37 55 Br 0.00000000000000 0.16666666666667 0.17601425297805 79.904 > 55 56 Br 0.33333333333333 0.16666666666667 0.17601425297805 79.904 > 55 57 Br 0.66666666666667 0.16666666666667 0.17601425297805 79.904 > 55 58 Br 0.00000000000000 0.50000000000000 0.17601425297805 79.904 > 55 59 Br 0.33333333333333 0.50000000000000 0.17601425297805 79.904 > 55 60 Br 0.66666666666667 0.50000000000000 0.17601425297805 79.904 > 55 61 Br 0.00000000000000 0.83333333333333 0.17601425297805 79.904 > 55 62 Br 0.33333333333333 0.83333333333333 0.17601425297805 79.904 > 55 63 Br 0.66666666666667 0.83333333333333 0.17601425297805 79.904 > 55 64 Br 0.00000000000000 0.16666666666667 0.67601425297805 79.904 > 55 65 Br 0.33333333333333 0.16666666666667 0.67601425297805 79.904 > 55 66 Br 0.66666666666667 0.16666666666667 0.67601425297805 79.904 > 55 67 Br 0.00000000000000 0.50000000000000 0.67601425297805 79.904 > 55 68 Br 0.33333333333333 0.50000000000000 0.67601425297805 79.904 > 55 69 Br 0.66666666666667 0.50000000000000 0.67601425297805 79.904 > 55 70 Br 0.00000000000000 0.83333333333333 0.67601425297805 79.904 > 55 71 Br 0.33333333333333 0.83333333333333 0.67601425297805 79.904 > 55 72 Br 0.66666666666667 0.83333333333333 0.67601425297805 79.904 > 55 73 Ba 0.00000000000000 0.16666666666667 0.40351740603483 137.327 > 73 74 Ba 0.33333333333333 0.16666666666667 0.40351740603483 137.327 > 73 75 Ba 0.66666666666667 0.16666666666667 0.40351740603483 137.327 > 73 76 Ba 0.00000000000000 0.50000000000000 0.40351740603483 137.327 > 73 77 Ba 0.33333333333333 0.50000000000000 0.40351740603483 137.327 > 73 78 Ba 0.66666666666667 0.50000000000000 0.40351740603483 137.327 > 73 79 Ba 0.00000000000000 0.83333333333333 0.40351740603483 137.327 > 73 80 Ba 0.33333333333333 0.83333333333333 0.40351740603483 137.327 > 73 81 Ba 0.66666666666667 0.83333333333333 0.40351740603483 137.327 > 73 82 Ba 0.00000000000000 0.16666666666667 0.90351740603483 137.327 > 73 83 Ba 0.33333333333333 0.16666666666667 0.90351740603483 137.327 > 73 84 Ba 0.66666666666667 0.16666666666667 0.90351740603483 137.327 > 73 85 Ba 0.00000000000000 0.50000000000000 0.90351740603483 137.327 > 73 86 Ba 0.33333333333333 0.50000000000000 0.90351740603483 137.327 > 73 87 Ba 0.66666666666667 0.50000000000000 0.90351740603483 137.327 > 73 88 Ba 0.00000000000000 0.83333333333333 0.90351740603483 137.327 > 73 89 Ba 0.33333333333333 0.83333333333333 0.90351740603483 137.327 > 73 90 Ba 0.66666666666667 0.83333333333333 0.90351740603483 137.327 > 73 91 Ba 0.16666666666667 0.00000000000000 0.09648259396517 137.327 > 91 92 Ba 0.50000000000000 0.00000000000000 0.09648259396517 137.327 > 91 93 Ba 0.83333333333333 0.00000000000000 0.09648259396517 137.327 > 91 94 Ba 0.16666666666667 0.33333333333333 0.09648259396517 137.327 > 91 95 Ba 0.50000000000000 0.33333333333333 0.09648259396517 137.327 > 91 96 Ba 0.83333333333333 0.33333333333333 0.09648259396517 137.327 > 91 97 Ba 0.16666666666667 0.66666666666667 0.09648259396517 137.327 > 91 98 Ba 0.50000000000000 0.66666666666667 0.09648259396517 137.327 > 91 99 Ba 0.83333333333333 0.66666666666667 0.09648259396517 137.327 > 91 100 Ba 0.16666666666667 0.00000000000000 0.59648259396517 137.327 > 91 101 Ba 0.50000000000000 0.00000000000000 0.59648259396517 137.327 > 91 102 Ba 0.83333333333333 0.00000000000000 0.59648259396517 137.327 > 91 103 Ba 0.16666666666667 0.33333333333333 0.59648259396517 137.327 > 91 104 Ba 0.50000000000000 0.33333333333333 0.59648259396517 137.327 > 91 105 Ba 0.83333333333333 0.33333333333333 0.59648259396517 137.327 > 91 106 Ba 0.16666666666667 0.66666666666667 0.59648259396517 137.327 > 91 107 Ba 0.50000000000000 0.66666666666667 0.59648259396517 137.327 > 91 108 Ba 0.83333333333333 0.66666666666667 0.59648259396517 137.327 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.3742456 0.0000000 0.0000000 0.0000000 3.3742456 0.0000000 0.0000000 0.0000000 3.2874155 -------------------------- Born effective charges -------------------------- 1 F -1.4248320 0.0000000 0.0000000 0.0000000 -1.4248320 0.0000000 0.0000000 0.0000000 -1.5998456 2 F -1.4248320 0.0000000 0.0000000 0.0000000 -1.4248320 0.0000000 0.0000000 0.0000000 -1.5998456 3 Br -1.2811936 0.0000000 0.0000000 0.0000000 -1.2811936 0.0000000 0.0000000 0.0000000 -1.1242043 4 Br -1.2811936 0.0000000 0.0000000 0.0000000 -1.2811936 0.0000000 0.0000000 0.0000000 -1.1242043 5 Ba 2.7060256 0.0000000 0.0000000 0.0000000 2.7060256 0.0000000 0.0000000 0.0000000 2.7240499 6 Ba 2.7060256 0.0000000 0.0000000 0.0000000 2.7060256 0.0000000 0.0000000 0.0000000 2.7240499 ---------------------------------------------------------------------------- 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] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:18:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:18:28]------------------------- 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): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.483091719999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.483091719999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.419144190000000 Atomic positions (fractional): 1 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 2 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 3 Br 0.50000000000000 0.00000000000000 0.64797149404389 79.904 4 Br 0.00000000000000 0.50000000000000 0.35202850595611 79.904 5 Ba 0.00000000000000 0.50000000000000 0.80703481206965 137.327 6 Ba 0.50000000000000 0.00000000000000 0.19296518793035 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.449275159999997 0.000000000000000 0.000000000000000 b 0.000000000000000 13.449275159999997 0.000000000000000 c 0.000000000000000 0.000000000000000 14.838288380000000 Atomic positions (fractional): 1 F 0.16666666666667 0.16666666666667 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.16666666666667 0.00000000000000 18.998 > 1 3 F 0.83333333333333 0.16666666666667 0.00000000000000 18.998 > 1 4 F 0.16666666666667 0.50000000000000 0.00000000000000 18.998 > 1 5 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 1 6 F 0.83333333333333 0.50000000000000 0.00000000000000 18.998 > 1 7 F 0.16666666666667 0.83333333333333 0.00000000000000 18.998 > 1 8 F 0.50000000000000 0.83333333333333 0.00000000000000 18.998 > 1 9 F 0.83333333333333 0.83333333333333 0.00000000000000 18.998 > 1 10 F 0.16666666666667 0.16666666666667 0.50000000000000 18.998 > 1 11 F 0.50000000000000 0.16666666666667 0.50000000000000 18.998 > 1 12 F 0.83333333333333 0.16666666666667 0.50000000000000 18.998 > 1 13 F 0.16666666666667 0.50000000000000 0.50000000000000 18.998 > 1 14 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 > 1 15 F 0.83333333333333 0.50000000000000 0.50000000000000 18.998 > 1 16 F 0.16666666666667 0.83333333333333 0.50000000000000 18.998 > 1 17 F 0.50000000000000 0.83333333333333 0.50000000000000 18.998 > 1 18 F 0.83333333333333 0.83333333333333 0.50000000000000 18.998 > 1 19 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 19 20 F 0.33333333333333 0.00000000000000 0.00000000000000 18.998 > 19 21 F 0.66666666666667 0.00000000000000 0.00000000000000 18.998 > 19 22 F 0.00000000000000 0.33333333333333 0.00000000000000 18.998 > 19 23 F 0.33333333333333 0.33333333333333 0.00000000000000 18.998 > 19 24 F 0.66666666666667 0.33333333333333 0.00000000000000 18.998 > 19 25 F 0.00000000000000 0.66666666666667 0.00000000000000 18.998 > 19 26 F 0.33333333333333 0.66666666666667 0.00000000000000 18.998 > 19 27 F 0.66666666666667 0.66666666666667 0.00000000000000 18.998 > 19 28 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 > 19 29 F 0.33333333333333 0.00000000000000 0.50000000000000 18.998 > 19 30 F 0.66666666666667 0.00000000000000 0.50000000000000 18.998 > 19 31 F 0.00000000000000 0.33333333333333 0.50000000000000 18.998 > 19 32 F 0.33333333333333 0.33333333333333 0.50000000000000 18.998 > 19 33 F 0.66666666666667 0.33333333333333 0.50000000000000 18.998 > 19 34 F 0.00000000000000 0.66666666666667 0.50000000000000 18.998 > 19 35 F 0.33333333333333 0.66666666666667 0.50000000000000 18.998 > 19 36 F 0.66666666666667 0.66666666666667 0.50000000000000 18.998 > 19 37 Br 0.16666666666667 0.00000000000000 0.32398574702195 79.904 > 37 38 Br 0.50000000000000 0.00000000000000 0.32398574702195 79.904 > 37 39 Br 0.83333333333333 0.00000000000000 0.32398574702195 79.904 > 37 40 Br 0.16666666666667 0.33333333333333 0.32398574702195 79.904 > 37 41 Br 0.50000000000000 0.33333333333333 0.32398574702195 79.904 > 37 42 Br 0.83333333333333 0.33333333333333 0.32398574702195 79.904 > 37 43 Br 0.16666666666667 0.66666666666667 0.32398574702195 79.904 > 37 44 Br 0.50000000000000 0.66666666666667 0.32398574702195 79.904 > 37 45 Br 0.83333333333333 0.66666666666667 0.32398574702195 79.904 > 37 46 Br 0.16666666666667 0.00000000000000 0.82398574702195 79.904 > 37 47 Br 0.50000000000000 0.00000000000000 0.82398574702195 79.904 > 37 48 Br 0.83333333333333 0.00000000000000 0.82398574702195 79.904 > 37 49 Br 0.16666666666667 0.33333333333333 0.82398574702195 79.904 > 37 50 Br 0.50000000000000 0.33333333333333 0.82398574702195 79.904 > 37 51 Br 0.83333333333333 0.33333333333333 0.82398574702195 79.904 > 37 52 Br 0.16666666666667 0.66666666666667 0.82398574702195 79.904 > 37 53 Br 0.50000000000000 0.66666666666667 0.82398574702195 79.904 > 37 54 Br 0.83333333333333 0.66666666666667 0.82398574702195 79.904 > 37 55 Br 0.00000000000000 0.16666666666667 0.17601425297805 79.904 > 55 56 Br 0.33333333333333 0.16666666666667 0.17601425297805 79.904 > 55 57 Br 0.66666666666667 0.16666666666667 0.17601425297805 79.904 > 55 58 Br 0.00000000000000 0.50000000000000 0.17601425297805 79.904 > 55 59 Br 0.33333333333333 0.50000000000000 0.17601425297805 79.904 > 55 60 Br 0.66666666666667 0.50000000000000 0.17601425297805 79.904 > 55 61 Br 0.00000000000000 0.83333333333333 0.17601425297805 79.904 > 55 62 Br 0.33333333333333 0.83333333333333 0.17601425297805 79.904 > 55 63 Br 0.66666666666667 0.83333333333333 0.17601425297805 79.904 > 55 64 Br 0.00000000000000 0.16666666666667 0.67601425297805 79.904 > 55 65 Br 0.33333333333333 0.16666666666667 0.67601425297805 79.904 > 55 66 Br 0.66666666666667 0.16666666666667 0.67601425297805 79.904 > 55 67 Br 0.00000000000000 0.50000000000000 0.67601425297805 79.904 > 55 68 Br 0.33333333333333 0.50000000000000 0.67601425297805 79.904 > 55 69 Br 0.66666666666667 0.50000000000000 0.67601425297805 79.904 > 55 70 Br 0.00000000000000 0.83333333333333 0.67601425297805 79.904 > 55 71 Br 0.33333333333333 0.83333333333333 0.67601425297805 79.904 > 55 72 Br 0.66666666666667 0.83333333333333 0.67601425297805 79.904 > 55 73 Ba 0.00000000000000 0.16666666666667 0.40351740603483 137.327 > 73 74 Ba 0.33333333333333 0.16666666666667 0.40351740603483 137.327 > 73 75 Ba 0.66666666666667 0.16666666666667 0.40351740603483 137.327 > 73 76 Ba 0.00000000000000 0.50000000000000 0.40351740603483 137.327 > 73 77 Ba 0.33333333333333 0.50000000000000 0.40351740603483 137.327 > 73 78 Ba 0.66666666666667 0.50000000000000 0.40351740603483 137.327 > 73 79 Ba 0.00000000000000 0.83333333333333 0.40351740603483 137.327 > 73 80 Ba 0.33333333333333 0.83333333333333 0.40351740603483 137.327 > 73 81 Ba 0.66666666666667 0.83333333333333 0.40351740603483 137.327 > 73 82 Ba 0.00000000000000 0.16666666666667 0.90351740603483 137.327 > 73 83 Ba 0.33333333333333 0.16666666666667 0.90351740603483 137.327 > 73 84 Ba 0.66666666666667 0.16666666666667 0.90351740603483 137.327 > 73 85 Ba 0.00000000000000 0.50000000000000 0.90351740603483 137.327 > 73 86 Ba 0.33333333333333 0.50000000000000 0.90351740603483 137.327 > 73 87 Ba 0.66666666666667 0.50000000000000 0.90351740603483 137.327 > 73 88 Ba 0.00000000000000 0.83333333333333 0.90351740603483 137.327 > 73 89 Ba 0.33333333333333 0.83333333333333 0.90351740603483 137.327 > 73 90 Ba 0.66666666666667 0.83333333333333 0.90351740603483 137.327 > 73 91 Ba 0.16666666666667 0.00000000000000 0.09648259396517 137.327 > 91 92 Ba 0.50000000000000 0.00000000000000 0.09648259396517 137.327 > 91 93 Ba 0.83333333333333 0.00000000000000 0.09648259396517 137.327 > 91 94 Ba 0.16666666666667 0.33333333333333 0.09648259396517 137.327 > 91 95 Ba 0.50000000000000 0.33333333333333 0.09648259396517 137.327 > 91 96 Ba 0.83333333333333 0.33333333333333 0.09648259396517 137.327 > 91 97 Ba 0.16666666666667 0.66666666666667 0.09648259396517 137.327 > 91 98 Ba 0.50000000000000 0.66666666666667 0.09648259396517 137.327 > 91 99 Ba 0.83333333333333 0.66666666666667 0.09648259396517 137.327 > 91 100 Ba 0.16666666666667 0.00000000000000 0.59648259396517 137.327 > 91 101 Ba 0.50000000000000 0.00000000000000 0.59648259396517 137.327 > 91 102 Ba 0.83333333333333 0.00000000000000 0.59648259396517 137.327 > 91 103 Ba 0.16666666666667 0.33333333333333 0.59648259396517 137.327 > 91 104 Ba 0.50000000000000 0.33333333333333 0.59648259396517 137.327 > 91 105 Ba 0.83333333333333 0.33333333333333 0.59648259396517 137.327 > 91 106 Ba 0.16666666666667 0.66666666666667 0.59648259396517 137.327 > 91 107 Ba 0.50000000000000 0.66666666666667 0.59648259396517 137.327 > 91 108 Ba 0.83333333333333 0.66666666666667 0.59648259396517 137.327 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.3742456 0.0000000 0.0000000 0.0000000 3.3742456 0.0000000 0.0000000 0.0000000 3.2874155 -------------------------- Born effective charges -------------------------- 1 F -1.4248320 0.0000000 0.0000000 0.0000000 -1.4248320 0.0000000 0.0000000 0.0000000 -1.5998456 2 F -1.4248320 0.0000000 0.0000000 0.0000000 -1.4248320 0.0000000 0.0000000 0.0000000 -1.5998456 3 Br -1.2811936 0.0000000 0.0000000 0.0000000 -1.2811936 0.0000000 0.0000000 0.0000000 -1.1242043 4 Br -1.2811936 0.0000000 0.0000000 0.0000000 -1.2811936 0.0000000 0.0000000 0.0000000 -1.1242043 5 Ba 2.7060256 0.0000000 0.0000000 0.0000000 2.7060256 0.0000000 0.0000000 0.0000000 2.7240499 6 Ba 2.7060256 0.0000000 0.0000000 0.0000000 2.7060256 0.0000000 0.0000000 0.0000000 2.7240499 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- 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 ... [ 11 11 7 ] 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: 0.78, Number of G-points: 303, Lambda: 0.15 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: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 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 2.196 ( 0.000 0.000 -0.000) 0.000 2.196 ( 0.000 -0.000 -0.000) 0.000 2.776 ( 0.000 -0.000 0.000) 0.000 2.776 ( 0.000 0.000 0.000) 0.000 2.848 ( 0.000 0.000 0.000) 0.000 3.039 ( -0.000 0.000 0.000) 0.000 3.187 ( 0.000 0.000 0.000) 0.000 3.187 ( 0.000 0.000 -0.000) 0.000 3.719 ( -0.000 0.000 0.000) 0.000 6.074 ( 0.000 0.000 0.000) 0.000 6.074 ( 0.000 -0.000 0.000) 0.000 6.296 ( 0.000 0.000 0.000) 0.000 7.157 ( 0.000 -0.000 0.000) 0.000 7.157 ( 0.000 0.000 -0.000) 0.000 7.906 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/84) ======================= q-point: ( 0.09 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.390 ( 19.661 0.000 0.000) 19.661 0.440 ( 21.579 0.000 0.000) 21.579 0.729 ( 35.335 0.000 0.000) 35.335 2.213 ( 1.665 0.000 0.000) 1.665 2.277 ( 6.633 0.000 0.000) 6.633 2.775 ( -0.127 0.000 0.000) 0.127 2.867 ( 2.554 0.000 0.000) 2.554 2.937 ( -8.055 0.000 0.000) 8.055 3.155 ( -3.080 0.000 0.000) 3.080 3.208 ( 2.077 0.000 0.000) 2.077 3.384 ( 3.859 0.000 0.000) 3.859 3.687 ( -2.439 0.000 0.000) 2.439 6.096 ( 2.186 0.000 0.000) 2.186 6.298 ( 0.225 0.000 0.000) 0.225 7.136 ( -2.027 0.000 0.000) 2.027 7.143 ( -1.504 0.000 0.000) 1.504 7.860 ( -4.368 0.000 0.000) 4.368 8.059 ( -2.508 0.000 0.000) 2.508 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.18 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.799 ( 20.562 0.000 0.000) 20.562 0.873 ( 21.024 0.000 0.000) 21.024 1.419 ( 32.391 0.000 0.000) 32.391 2.262 ( 2.983 0.000 0.000) 2.983 2.386 ( 2.718 0.000 0.000) 2.718 2.759 ( -9.102 0.000 0.000) 9.102 2.769 ( -0.563 0.000 0.000) 0.563 2.977 ( 7.601 0.000 0.000) 7.601 3.062 ( -6.046 0.000 0.000) 6.046 3.282 ( 6.101 0.000 0.000) 6.101 3.372 ( -6.249 0.000 0.000) 6.249 3.687 ( 3.588 0.000 0.000) 3.588 6.161 ( 4.232 0.000 0.000) 4.232 6.306 ( 0.651 0.000 0.000) 0.651 7.076 ( -3.921 0.000 0.000) 3.921 7.086 ( -4.433 0.000 0.000) 4.433 7.748 ( -6.071 0.000 0.000) 6.071 7.983 ( -4.890 0.000 0.000) 4.890 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.217 ( 20.509 0.000 0.000) 20.509 1.290 ( 20.031 0.000 0.000) 20.031 2.024 ( 26.778 0.000 0.000) 26.778 2.329 ( 3.507 0.000 0.000) 3.507 2.394 ( -0.973 0.000 0.000) 0.973 2.578 ( -8.595 0.000 0.000) 8.595 2.750 ( -1.371 0.000 0.000) 1.371 2.913 ( -8.607 0.000 0.000) 8.607 3.092 ( 2.712 0.000 0.000) 2.712 3.171 ( -12.301 0.000 0.000) 12.301 3.491 ( 13.809 0.000 0.000) 13.809 3.797 ( 6.280 0.000 0.000) 6.280 6.265 ( 5.952 0.000 0.000) 5.952 6.327 ( 1.529 0.000 0.000) 1.529 6.958 ( -8.017 0.000 0.000) 8.017 6.979 ( -5.554 0.000 0.000) 5.554 7.635 ( -4.669 0.000 0.000) 4.669 7.865 ( -6.559 0.000 0.000) 6.559 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.622 ( 19.258 0.000 0.000) 19.258 1.681 ( 18.491 0.000 0.000) 18.491 2.377 ( -0.148 0.000 0.000) 0.148 2.388 ( 1.433 0.000 0.000) 1.433 2.411 ( -7.744 0.000 0.000) 7.744 2.481 ( 17.027 0.000 0.000) 17.027 2.712 ( -2.306 0.000 0.000) 2.306 2.726 ( -8.993 0.000 0.000) 8.993 2.910 ( -12.133 0.000 0.000) 12.133 3.099 ( -1.707 0.000 0.000) 1.707 3.772 ( 12.456 0.000 0.000) 12.456 3.921 ( 5.505 0.000 0.000) 5.505 6.373 ( 3.131 0.000 0.000) 3.131 6.399 ( 7.148 0.000 0.000) 7.148 6.777 ( -9.358 0.000 0.000) 9.358 6.853 ( -6.804 0.000 0.000) 6.804 7.565 ( -2.110 0.000 0.000) 2.110 7.728 ( -6.606 0.000 0.000) 6.606 ======================= Grid point 5 (6/84) ======================= q-point: ( 0.45 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.984 ( 15.899 0.000 0.000) 15.899 2.034 ( 16.059 0.000 0.000) 16.059 2.243 ( -9.638 0.000 0.000) 9.638 2.312 ( -10.118 0.000 0.000) 10.118 2.410 ( 4.026 0.000 0.000) 4.026 2.554 ( -8.753 0.000 0.000) 8.753 2.621 ( -0.243 0.000 0.000) 0.243 2.659 ( -2.739 0.000 0.000) 2.739 2.873 ( 8.530 0.000 0.000) 8.530 3.026 ( -5.604 0.000 0.000) 5.604 3.960 ( 5.635 0.000 0.000) 5.635 3.998 ( 1.500 0.000 0.000) 1.500 6.460 ( 5.491 0.000 0.000) 5.491 6.551 ( 7.687 0.000 0.000) 7.687 6.597 ( -8.009 0.000 0.000) 8.009 6.706 ( -7.550 0.000 0.000) 7.550 7.554 ( 1.101 0.000 0.000) 1.101 7.612 ( -4.526 0.000 0.000) 4.526 ======================= Grid point 12 (7/84) ======================= q-point: ( 0.09 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.552 ( 13.935 13.935 0.000) 19.707 0.556 ( 13.594 13.594 0.000) 19.224 1.054 ( 24.878 24.878 0.000) 35.182 2.286 ( 3.266 3.266 0.000) 4.618 2.301 ( 4.881 4.881 0.000) 6.903 2.773 ( -0.171 -0.171 0.000) 0.242 2.875 ( -5.628 -5.628 0.000) 7.960 2.880 ( 1.845 1.845 0.000) 2.609 3.129 ( -2.704 -2.704 0.000) 3.823 3.227 ( 1.989 1.989 0.000) 2.813 3.420 ( 0.799 0.799 0.000) 1.130 3.673 ( -0.457 -0.457 0.000) 0.647 6.017 ( -2.426 -2.426 0.000) 3.431 6.308 ( 0.421 0.421 0.000) 0.595 7.065 ( -4.563 -4.563 0.000) 6.452 7.172 ( 0.171 0.171 0.000) 0.242 7.822 ( -3.391 -3.391 0.000) 4.796 8.095 ( 0.566 0.566 0.000) 0.800 ======================= Grid point 13 (8/84) ======================= q-point: ( 0.18 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.888 ( 18.230 8.418 0.000) 20.079 0.909 ( 19.327 4.909 0.000) 19.941 1.598 ( 27.359 15.521 0.000) 31.454 2.330 ( 2.380 4.287 0.000) 4.904 2.409 ( 2.934 3.843 0.000) 4.835 2.731 ( -7.475 -2.273 0.000) 7.813 2.770 ( -0.794 -0.382 0.000) 0.881 2.973 ( 7.133 0.032 0.000) 7.133 3.045 ( -5.515 -1.783 0.000) 5.796 3.297 ( 5.552 1.506 0.000) 5.753 3.350 ( -7.489 -2.715 0.000) 7.965 3.708 ( 3.799 1.980 0.000) 4.284 6.031 ( 3.057 -8.734 0.000) 9.254 6.317 ( 0.651 0.308 0.000) 0.720 6.955 ( -6.213 -7.345 0.000) 9.621 7.136 ( -3.919 0.329 0.000) 3.933 7.742 ( -3.959 -0.317 0.000) 3.972 8.061 ( -3.493 5.382 0.000) 6.416 ======================= Grid point 14 (9/84) ======================= q-point: ( 0.27 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.269 ( 19.024 5.057 0.000) 19.685 1.304 ( 19.253 1.913 0.000) 19.348 2.122 ( 23.513 8.763 0.000) 25.092 2.372 ( 0.762 -0.145 0.000) 0.775 2.429 ( 0.747 7.230 0.000) 7.268 2.573 ( -7.592 -0.301 0.000) 7.597 2.752 ( -1.228 0.111 0.000) 1.233 2.908 ( -7.938 -0.601 0.000) 7.961 3.094 ( 3.355 0.178 0.000) 3.360 3.149 ( -11.588 -2.207 0.000) 11.796 3.484 ( 12.588 -0.494 0.000) 12.598 3.803 ( 5.178 0.484 0.000) 5.201 6.120 ( 5.289 -10.755 0.000) 11.985 6.340 ( 1.717 -0.127 0.000) 1.722 6.815 ( -7.584 -9.377 0.000) 12.060 7.013 ( -7.901 -1.010 0.000) 7.965 7.679 ( -2.122 4.022 0.000) 4.548 7.967 ( -5.550 8.177 0.000) 9.883 ======================= Grid point 15 (10/84) ======================= q-point: ( 0.36 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.646 ( 17.834 2.372 0.000) 17.991 1.678 ( 17.389 0.025 0.000) 17.389 2.352 ( -1.746 -1.632 0.000) 2.390 2.417 ( -5.217 -0.368 0.000) 5.230 2.469 ( 2.160 6.895 0.000) 7.225 2.529 ( 12.489 5.085 0.000) 13.485 2.716 ( -2.595 0.216 0.000) 2.604 2.734 ( -8.540 0.574 0.000) 8.560 2.917 ( -9.334 0.890 0.000) 9.376 3.112 ( -1.178 1.202 0.000) 1.683 3.746 ( 11.822 -2.323 0.000) 12.048 3.906 ( 4.589 -1.487 0.000) 4.823 6.235 ( 5.937 -11.042 0.000) 12.537 6.394 ( 3.861 -1.072 0.000) 4.007 6.654 ( -8.092 -10.063 0.000) 12.913 6.835 ( -9.191 -2.558 0.000) 9.540 7.656 ( -0.155 7.737 0.000) 7.739 7.848 ( -5.880 9.996 0.000) 11.597 ======================= Grid point 16 (11/84) ======================= q-point: ( 0.45 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.968 ( 12.440 -1.199 0.000) 12.498 1.986 ( 11.404 -3.202 0.000) 11.845 2.296 ( -5.373 3.411 0.000) 6.365 2.303 ( -3.967 -0.613 0.000) 4.014 2.479 ( -0.317 5.876 0.000) 5.885 2.561 ( -7.509 0.926 0.000) 7.566 2.628 ( -0.471 0.682 0.000) 0.828 2.657 ( -1.929 0.254 0.000) 1.946 2.921 ( 7.278 4.332 0.000) 8.470 3.052 ( -4.792 2.405 0.000) 5.362 3.927 ( 5.528 -3.077 0.000) 6.327 3.969 ( 1.051 -2.785 0.000) 2.976 6.358 ( 6.266 -10.229 0.000) 11.995 6.495 ( -7.354 -9.875 0.000) 12.312 6.500 ( 6.550 -2.803 0.000) 7.124 6.654 ( -8.431 -3.500 0.000) 9.128 7.674 ( 2.045 10.079 0.000) 10.285 7.740 ( -4.442 10.788 0.000) 11.666 ======================= Grid point 24 (12/84) ======================= q-point: ( 0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.092 ( 12.642 12.642 0.000) 17.878 1.117 ( 13.527 13.527 0.000) 19.130 1.966 ( 19.187 19.187 0.000) 27.134 2.361 ( 0.043 0.043 0.000) 0.061 2.547 ( 6.512 6.512 0.000) 9.210 2.662 ( -4.325 -4.325 0.000) 6.116 2.761 ( -0.400 -0.400 0.000) 0.565 2.986 ( -3.866 -3.866 0.000) 5.468 3.007 ( 3.647 3.647 0.000) 5.157 3.250 ( -6.969 -6.969 0.000) 9.856 3.350 ( 4.085 4.085 0.000) 5.778 3.758 ( 2.645 2.645 0.000) 3.741 5.911 ( -2.445 -2.445 0.000) 3.458 6.319 ( 0.093 0.093 0.000) 0.132 6.790 ( -8.802 -8.802 0.000) 12.447 7.086 ( -5.216 -5.216 0.000) 7.377 7.747 ( 1.011 1.011 0.000) 1.429 8.135 ( 1.465 1.465 0.000) 2.072 ======================= Grid point 25 (13/84) ======================= q-point: ( 0.27 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.387 ( 15.636 6.492 0.000) 16.930 1.414 ( 15.291 8.905 0.000) 17.695 2.316 ( 13.179 8.193 0.000) 15.518 2.350 ( -1.090 -1.323 0.000) 1.714 2.583 ( -1.908 2.185 0.000) 2.901 2.622 ( 1.482 9.880 0.000) 9.990 2.751 ( -0.757 -0.207 0.000) 0.784 2.882 ( -6.209 -2.025 0.000) 6.531 3.085 ( -8.601 -3.819 0.000) 9.410 3.100 ( 3.861 0.415 0.000) 3.883 3.485 ( 9.386 1.126 0.000) 9.453 3.811 ( 2.616 0.155 0.000) 2.620 5.921 ( 2.827 -7.493 0.000) 8.009 6.328 ( 0.914 -0.786 0.000) 1.205 6.605 ( -9.261 -10.907 0.000) 14.309 6.939 ( -8.725 -5.831 0.000) 10.494 7.781 ( 2.218 5.690 0.000) 6.107 8.125 ( -2.149 6.422 0.000) 6.773 ======================= Grid point 26 (14/84) ======================= q-point: ( 0.36 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.699 ( 14.484 2.323 0.000) 14.669 1.718 ( 14.264 4.713 0.000) 15.022 2.319 ( -1.812 -1.393 0.000) 2.286 2.395 ( -2.394 -1.486 0.000) 2.818 2.640 ( 0.633 8.983 0.000) 9.005 2.649 ( 3.518 4.935 0.000) 6.060 2.717 ( -2.980 0.165 0.000) 2.985 2.741 ( -7.371 0.021 0.000) 7.371 2.959 ( -1.365 3.551 0.000) 3.805 3.138 ( 0.029 0.854 0.000) 0.854 3.694 ( 9.920 -2.187 0.000) 10.159 3.864 ( 2.488 -2.439 0.000) 3.484 6.005 ( 5.083 -10.288 0.000) 11.475 6.363 ( 2.709 -1.841 0.000) 3.276 6.422 ( -8.686 -12.037 0.000) 14.844 6.752 ( -9.292 -5.329 0.000) 10.712 7.833 ( 2.858 9.020 0.000) 9.462 8.060 ( -3.917 9.810 0.000) 10.563 ======================= Grid point 27 (15/84) ======================= q-point: ( 0.45 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.942 ( 8.191 -0.795 0.000) 8.229 1.956 ( 7.406 0.423 0.000) 7.419 2.291 ( -0.249 -0.611 0.000) 0.660 2.333 ( -3.335 0.112 0.000) 3.336 2.588 ( -4.296 1.304 0.000) 4.490 2.596 ( -4.705 3.752 0.000) 6.017 2.667 ( 0.932 4.389 0.000) 4.487 2.689 ( -0.942 3.009 0.000) 3.153 3.026 ( 5.088 5.375 0.000) 7.401 3.109 ( -2.805 2.614 0.000) 3.834 3.850 ( 5.028 -3.871 0.000) 6.345 3.896 ( 0.159 -3.929 0.000) 3.932 6.120 ( 6.195 -11.678 0.000) 13.219 6.258 ( -7.430 -12.229 0.000) 14.309 6.443 ( 5.255 -3.040 0.000) 6.071 6.576 ( -7.799 -4.284 0.000) 8.898 7.898 ( 3.545 11.010 0.000) 11.567 7.977 ( -4.152 11.358 0.000) 12.093 ======================= Grid point 36 (16/84) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.561 ( 10.165 10.165 0.000) 14.375 1.617 ( 10.782 10.782 0.000) 15.248 2.324 ( -1.280 -1.280 0.000) 1.810 2.390 ( -0.080 -0.080 0.000) 0.113 2.672 ( 4.221 4.221 0.000) 5.970 2.747 ( -0.114 -0.114 0.000) 0.162 2.773 ( 4.196 4.196 0.000) 5.934 2.824 ( -3.698 -3.698 0.000) 5.230 3.021 ( -1.376 -1.376 0.000) 1.946 3.111 ( 0.657 0.657 0.000) 0.929 3.551 ( 5.525 5.525 0.000) 7.813 3.811 ( 0.025 0.025 0.000) 0.035 5.832 ( -1.485 -1.485 0.000) 2.100 6.316 ( -0.210 -0.210 0.000) 0.297 6.385 ( -10.526 -10.526 0.000) 14.886 6.795 ( -7.997 -7.997 0.000) 11.309 7.897 ( 5.597 5.597 0.000) 7.915 8.212 ( 2.216 2.216 0.000) 3.134 ======================= Grid point 37 (17/84) ======================= q-point: ( 0.36 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.776 ( 10.473 5.161 0.000) 11.675 1.834 ( 10.120 6.540 0.000) 12.049 2.296 ( -1.454 -0.984 0.000) 1.755 2.366 ( -1.703 -1.143 0.000) 2.051 2.678 ( -3.235 -0.825 0.000) 3.338 2.735 ( -4.837 -0.394 0.000) 4.853 2.744 ( 0.193 1.429 0.000) 1.442 2.801 ( -0.652 6.259 0.000) 6.293 3.053 ( 3.369 4.798 0.000) 5.862 3.123 ( 0.416 -2.663 0.000) 2.695 3.687 ( 6.976 1.965 0.000) 7.247 3.819 ( 0.880 -1.512 0.000) 1.749 5.845 ( 2.329 -5.378 0.000) 5.861 6.187 ( -8.865 -10.754 0.000) 13.937 6.327 ( 1.428 -1.568 0.000) 2.121 6.630 ( -7.957 -6.480 0.000) 10.262 8.005 ( 4.992 7.748 0.000) 9.217 8.221 ( -1.112 5.853 0.000) 5.958 ======================= Grid point 38 (18/84) ======================= q-point: ( 0.45 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.957 ( 6.453 2.037 0.000) 6.767 1.991 ( 3.902 2.946 0.000) 4.889 2.277 ( 0.408 -0.676 0.000) 0.790 2.322 ( -2.833 -0.528 0.000) 2.882 2.614 ( -1.450 1.436 0.000) 2.040 2.642 ( -3.737 2.101 0.000) 4.287 2.755 ( 0.829 2.791 0.000) 2.912 2.777 ( -1.320 4.936 0.000) 5.109 3.108 ( 1.688 1.871 0.000) 2.520 3.125 ( -0.238 -1.726 0.000) 1.742 3.800 ( 3.689 -0.410 0.000) 3.712 3.834 ( 0.035 -1.540 0.000) 1.541 5.916 ( 4.558 -8.145 0.000) 9.333 6.029 ( -6.658 -9.920 0.000) 11.947 6.379 ( 3.840 -3.095 0.000) 4.932 6.483 ( -6.319 -4.760 0.000) 7.911 8.099 ( 4.278 8.628 0.000) 9.630 8.176 ( -3.164 8.041 0.000) 8.642 ======================= Grid point 48 (19/84) ======================= q-point: ( 0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.895 ( 6.142 6.142 0.000) 8.686 1.971 ( 6.470 6.470 0.000) 9.150 2.274 ( -1.115 -1.115 0.000) 1.577 2.351 ( -0.497 -0.497 0.000) 0.702 2.654 ( -1.113 -1.113 0.000) 1.574 2.724 ( -0.734 -0.734 0.000) 1.038 2.763 ( 0.913 0.913 0.000) 1.292 2.883 ( 1.445 1.445 0.000) 2.043 3.047 ( -3.549 -3.549 0.000) 5.019 3.112 ( 0.587 0.587 0.000) 0.830 3.760 ( 4.355 4.355 0.000) 6.159 3.816 ( 1.074 1.074 0.000) 1.519 5.782 ( -1.102 -1.102 0.000) 1.559 5.995 ( -8.055 -8.055 0.000) 11.392 6.307 ( -0.185 -0.185 0.000) 0.262 6.500 ( -6.100 -6.100 0.000) 8.627 8.144 ( 5.904 5.904 0.000) 8.349 8.298 ( 1.774 1.774 0.000) 2.509 ======================= Grid point 49 (20/84) ======================= q-point: ( 0.45 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.009 ( 4.672 2.694 0.000) 5.393 2.058 ( 0.857 2.863 0.000) 2.989 2.272 ( 1.732 0.643 0.000) 1.847 2.327 ( -2.363 1.005 0.000) 2.568 2.652 ( 1.337 2.516 0.000) 2.849 2.696 ( -2.172 3.154 0.000) 3.829 2.792 ( 2.113 0.976 0.000) 2.327 2.851 ( -3.402 2.461 0.000) 4.199 3.034 ( 1.926 -6.705 0.000) 6.976 3.086 ( -2.563 -3.693 0.000) 4.495 3.832 ( 2.186 2.805 0.000) 3.556 3.843 ( 0.903 1.941 0.000) 2.140 5.792 ( 2.026 -4.125 0.000) 4.595 5.863 ( -4.966 -6.434 0.000) 8.128 6.325 ( 2.049 -2.063 0.000) 2.907 6.391 ( -4.429 -4.078 0.000) 6.021 8.244 ( 3.899 5.579 0.000) 6.806 8.299 ( -1.468 4.128 0.000) 4.382 ======================= Grid point 60 (21/84) ======================= q-point: ( 0.45 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.056 ( 1.894 1.894 0.000) 2.678 2.082 ( -0.421 -0.421 0.000) 0.595 2.311 ( 2.653 2.653 0.000) 3.752 2.344 ( -0.076 -0.076 0.000) 0.108 2.719 ( 3.942 3.942 0.000) 5.575 2.752 ( 1.549 1.549 0.000) 2.191 2.805 ( 0.791 0.791 0.000) 1.119 2.872 ( -4.152 -4.152 0.000) 5.872 2.912 ( 0.214 0.214 0.000) 0.303 2.988 ( -5.129 -5.129 0.000) 7.253 3.882 ( 1.526 1.526 0.000) 2.158 3.883 ( 1.342 1.342 0.000) 1.897 5.745 ( -0.557 -0.557 0.000) 0.787 5.769 ( -2.869 -2.869 0.000) 4.058 6.302 ( -0.052 -0.052 0.000) 0.074 6.325 ( -2.283 -2.283 0.000) 3.229 8.326 ( 2.543 2.543 0.000) 3.596 8.346 ( 0.591 0.591 0.000) 0.835 ======================= Grid point 121 (22/84) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.366 ( 0.000 0.000 18.507) 18.507 0.366 ( -0.000 0.000 18.507) 18.507 0.622 ( -0.000 0.000 32.020) 32.020 2.123 ( 0.000 0.000 -6.975) 6.975 2.123 ( -0.000 0.000 -6.975) 6.975 2.822 ( 0.000 0.000 4.194) 4.194 2.822 ( -0.000 -0.000 4.194) 4.194 3.003 ( 0.000 0.000 -4.733) 4.733 3.178 ( 0.000 -0.000 -0.939) 0.939 3.178 ( 0.000 0.000 -0.939) 0.939 3.472 ( 0.000 0.000 -14.961) 14.961 4.078 ( 0.000 0.000 11.922) 11.922 6.072 ( 0.000 0.000 -0.158) 0.158 6.072 ( 0.000 0.000 -0.158) 0.158 6.297 ( 0.000 0.000 0.086) 0.086 7.156 ( 0.000 0.000 -0.110) 0.110 7.156 ( 0.000 0.000 -0.110) 0.110 9.624 ( 0.000 0.000 0.304) 0.304 ======================= Grid point 122 (23/84) ======================= q-point: ( 0.09 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.429 ( 11.666 0.000 10.026) 15.382 0.570 ( 16.409 0.000 11.623) 20.108 0.994 ( 27.076 0.000 20.792) 34.138 2.144 ( 2.084 0.000 -6.577) 6.900 2.219 ( 7.175 0.000 -7.830) 10.620 2.737 ( -4.904 0.000 0.302) 4.913 2.817 ( -0.510 0.000 3.841) 3.874 3.004 ( -1.186 0.000 -3.749) 3.932 3.148 ( -2.951 0.000 -0.805) 3.058 3.186 ( 0.442 0.000 -2.456) 2.495 3.426 ( -0.432 0.000 -2.637) 2.673 3.846 ( -7.795 0.000 15.216) 17.097 6.094 ( 2.188 0.000 -0.155) 2.194 6.299 ( 0.371 0.000 0.097) 0.384 6.835 ( 35.775 0.000 -31.247) 47.500 7.135 ( -2.029 0.000 -0.112) 2.032 7.165 ( 2.066 0.000 -1.430) 2.512 8.991 ( -39.024 0.000 27.957) 48.005 ======================= Grid point 123 (24/84) ======================= q-point: ( 0.18 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.759 ( 18.825 0.000 -0.728) 18.839 0.940 ( 19.192 0.000 6.544) 20.276 1.575 ( 28.681 0.000 13.093) 31.528 2.205 ( 3.735 0.000 -5.471) 6.624 2.325 ( 2.029 0.000 -8.481) 8.720 2.644 ( -4.770 0.000 -3.494) 5.912 2.799 ( -1.338 0.000 2.773) 3.080 3.023 ( 3.076 0.000 -1.206) 3.304 3.059 ( -5.734 0.000 -0.359) 5.745 3.174 ( -1.196 0.000 -6.543) 6.651 3.470 ( 3.850 0.000 5.953) 7.090 3.778 ( 0.196 0.000 8.265) 8.268 6.160 ( 4.236 0.000 -0.148) 4.239 6.310 ( 0.732 0.000 0.358) 0.815 7.069 ( -2.171 0.000 -2.163) 3.065 7.074 ( -3.924 0.000 -0.116) 3.925 7.385 ( 11.861 0.000 -18.287) 21.797 8.348 ( -24.969 0.000 18.917) 31.326 ======================= Grid point 124 (25/84) ======================= q-point: ( 0.27 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.155 ( 19.804 0.000 -4.403) 20.287 1.330 ( 19.056 0.000 4.001) 19.472 2.096 ( 19.633 0.000 3.295) 19.907 2.290 ( 4.520 0.000 -3.820) 5.918 2.329 ( 1.205 0.000 -5.441) 5.573 2.548 ( -3.786 0.000 -0.081) 3.786 2.758 ( -2.871 0.000 0.777) 2.974 2.920 ( -7.761 0.000 0.673) 7.790 2.982 ( -7.660 0.000 -7.975) 11.058 3.206 ( 2.757 0.000 0.949) 2.916 3.596 ( 9.225 0.000 8.659) 12.653 3.837 ( 4.970 0.000 3.795) 6.253 6.264 ( 5.957 0.000 -0.139) 5.959 6.331 ( 1.398 0.000 0.325) 1.436 6.966 ( -7.522 0.000 0.881) 7.573 6.978 ( -5.556 0.000 -0.119) 5.557 7.516 ( 2.300 0.000 -9.150) 9.435 7.947 ( -15.141 0.000 5.425) 16.083 ======================= Grid point 125 (26/84) ======================= q-point: ( 0.36 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.548 ( 18.629 0.000 -6.271) 19.656 1.706 ( 17.842 0.000 2.420) 18.005 2.201 ( -2.441 0.000 -12.365) 12.604 2.373 ( 2.799 0.000 -1.585) 3.217 2.403 ( -1.252 0.000 -2.324) 2.640 2.617 ( 7.028 0.000 7.788) 10.490 2.668 ( -6.130 0.000 -2.302) 6.548 2.770 ( -6.143 0.000 2.302) 6.560 2.810 ( -4.039 0.000 -4.090) 5.749 3.214 ( -1.909 0.000 6.807) 7.070 3.811 ( 10.489 0.000 3.825) 11.164 3.950 ( 5.430 0.000 2.872) 6.143 6.372 ( 2.837 0.000 -0.123) 2.839 6.398 ( 7.152 0.000 -0.131) 7.153 6.783 ( -9.874 0.000 0.700) 9.898 6.852 ( -6.804 0.000 -0.121) 6.805 7.525 ( -0.470 0.000 -4.003) 4.031 7.712 ( -8.612 0.000 -1.575) 8.755 ======================= Grid point 126 (27/84) ======================= q-point: ( 0.45 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.894 ( 14.807 0.000 -8.206) 16.929 2.047 ( 15.595 0.000 1.298) 15.649 2.115 ( -6.772 0.000 -11.031) 12.943 2.317 ( -9.736 0.000 0.522) 9.750 2.388 ( 1.441 0.000 -2.566) 2.943 2.498 ( -9.170 0.000 -4.409) 10.175 2.599 ( 1.376 0.000 -1.866) 2.318 2.668 ( -4.349 0.000 0.574) 4.387 2.970 ( 10.388 0.000 8.799) 13.613 3.135 ( -5.897 0.000 8.458) 10.311 3.980 ( 5.540 0.000 1.984) 5.885 4.024 ( 1.155 0.000 2.552) 2.801 6.453 ( 5.360 0.000 -0.602) 5.393 6.550 ( 7.689 0.000 -0.125) 7.690 6.593 ( -8.375 0.000 -0.364) 8.383 6.705 ( -7.551 0.000 -0.123) 7.552 7.526 ( 1.077 0.000 -2.770) 2.972 7.581 ( -4.466 0.000 -2.931) 5.342 ======================= Grid point 133 (28/84) ======================= q-point: ( 0.09 0.09 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.565 ( 11.297 11.297 5.082) 16.766 0.668 ( 11.443 11.443 10.373) 19.222 1.244 ( 20.753 20.753 16.019) 33.436 2.218 ( 4.351 4.351 -7.683) 9.844 2.234 ( 3.261 3.261 -6.841) 8.251 2.701 ( -2.732 -2.732 -2.973) 4.875 2.831 ( 0.413 0.413 5.109) 5.143 2.990 ( -0.664 -0.664 -1.579) 1.838 3.102 ( -3.717 -3.717 -2.854) 5.981 3.216 ( 1.926 1.926 -1.156) 2.958 3.420 ( -0.103 -0.103 -1.137) 1.147 3.803 ( -2.655 -2.655 11.885) 12.464 6.017 ( -2.355 -2.355 0.010) 3.330 6.311 ( 0.495 0.495 0.296) 0.760 7.063 ( -4.590 -4.590 -0.181) 6.494 7.091 ( 9.906 9.906 -15.071) 20.576 7.272 ( 11.607 11.607 -12.881) 20.866 8.703 ( -22.043 -22.043 25.758) 40.439 ======================= Grid point 134 (29/84) ======================= q-point: ( 0.18 0.09 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.853 ( 16.580 8.833 -0.816) 18.804 0.984 ( 17.883 4.985 6.921) 19.813 1.718 ( 24.225 12.724 10.038) 29.146 2.271 ( 3.077 4.952 -5.985) 8.355 2.332 ( 3.008 1.756 -8.279) 8.982 2.631 ( -4.210 -1.304 -3.997) 5.949 2.821 ( -1.447 1.809 4.523) 5.081 2.998 ( -5.106 -3.764 -4.479) 7.766 3.033 ( 3.493 -0.131 1.500) 3.804 3.228 ( -1.534 4.386 -3.557) 5.852 3.439 ( 2.842 -3.226 5.333) 6.850 3.780 ( 0.781 0.277 6.758) 6.808 6.031 ( 2.986 -8.533 -0.045) 9.040 6.321 ( 0.672 0.321 0.410) 0.850 6.954 ( -6.129 -7.372 -0.168) 9.589 7.133 ( -2.280 1.652 -0.351) 2.837 7.518 ( 8.639 9.716 -14.106) 19.184 8.278 ( -18.248 -5.944 13.306) 23.353 ======================= Grid point 135 (30/84) ======================= q-point: ( 0.27 0.09 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.211 ( 18.236 5.468 -3.867) 19.427 1.356 ( 18.346 2.694 4.590) 19.102 2.135 ( 12.494 2.783 -2.928) 13.131 2.363 ( 7.538 4.885 0.587) 9.001 2.372 ( 2.848 6.268 -5.731) 8.958 2.542 ( -3.768 -0.635 0.055) 3.822 2.768 ( -4.228 0.750 0.673) 4.346 2.867 ( -6.358 -2.968 -2.855) 7.576 3.048 ( -5.983 4.395 -2.142) 7.726 3.201 ( 0.974 -0.516 1.848) 2.152 3.569 ( 9.807 -2.533 7.440) 12.568 3.833 ( 4.061 -0.405 2.916) 5.016 6.118 ( 5.253 -10.678 -0.152) 11.901 6.343 ( 1.571 -0.148 0.298) 1.606 6.815 ( -7.501 -9.560 0.016) 12.151 7.029 ( -7.727 -0.055 1.625) 7.896 7.616 ( 1.926 7.720 -5.866) 9.886 7.983 ( -10.989 3.550 1.256) 11.617 ======================= Grid point 136 (31/84) ======================= q-point: ( 0.36 0.09 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.575 ( 17.264 2.724 -5.613) 18.357 1.714 ( 16.593 0.896 2.884) 16.866 2.197 ( -1.370 -0.477 -11.376) 11.468 2.426 ( -3.263 2.444 -0.996) 4.197 2.437 ( 2.740 4.930 -3.545) 6.662 2.594 ( -2.252 -2.095 -0.936) 3.215 2.675 ( 1.396 2.045 3.718) 4.467 2.785 ( -1.490 1.876 3.088) 3.908 2.879 ( -6.132 5.224 -1.446) 8.184 3.205 ( -1.377 -0.780 6.135) 6.335 3.787 ( 10.300 -2.335 3.942) 11.273 3.926 ( 4.607 -2.174 2.094) 5.508 6.233 ( 5.892 -11.028 -0.219) 12.505 6.393 ( 3.641 -1.069 -0.101) 3.796 6.654 ( -8.198 -10.257 0.019) 13.130 6.844 ( -9.788 -2.083 0.959) 10.053 7.632 ( 0.358 8.698 -2.547) 9.070 7.811 ( -6.559 8.683 -3.409) 11.403 ======================= Grid point 137 (32/84) ======================= q-point: ( 0.45 0.09 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.891 ( 12.890 -0.047 -7.072) 14.702 1.990 ( 7.477 -2.952 -1.008) 8.102 2.168 ( 0.684 2.246 -8.088) 8.422 2.310 ( -8.954 -0.274 -0.344) 8.965 2.447 ( 0.871 4.657 -3.317) 5.784 2.529 ( -3.517 3.669 -2.187) 5.533 2.626 ( -1.809 2.307 -1.077) 3.123 2.680 ( -4.663 1.177 1.341) 4.993 2.998 ( 9.014 2.645 7.298) 11.896 3.141 ( -5.025 0.603 7.248) 8.840 3.949 ( 5.220 -2.887 2.199) 6.358 3.991 ( 1.025 -3.113 2.211) 3.954 6.354 ( 6.200 -10.082 -0.356) 11.842 6.488 ( -3.049 -7.541 -0.504) 8.150 6.501 ( 2.111 -5.120 -0.110) 5.539 6.653 ( -8.733 -3.426 -0.031) 9.381 7.649 ( 1.627 10.189 -2.492) 10.615 7.705 ( -3.957 10.471 -3.392) 11.696 ======================= Grid point 145 (33/84) ======================= q-point: ( 0.18 0.18 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.086 ( 13.242 13.242 -1.809) 18.815 1.158 ( 12.076 12.076 6.509) 18.277 2.010 ( 13.540 13.540 1.593) 19.215 2.342 ( 4.337 4.337 -1.302) 6.270 2.426 ( 5.138 5.138 -9.619) 12.055 2.590 ( -2.741 -2.741 -3.513) 5.231 2.856 ( 0.882 0.882 6.930) 7.042 2.894 ( -5.852 -5.852 -6.718) 10.660 3.065 ( 3.401 3.401 3.126) 5.737 3.336 ( -4.275 -4.275 6.114) 8.599 3.339 ( 4.181 4.181 -1.095) 6.014 3.792 ( 0.923 0.923 3.469) 3.706 5.914 ( -2.424 -2.424 0.232) 3.436 6.323 ( 0.049 0.049 0.387) 0.393 6.788 ( -8.793 -8.793 -0.234) 12.438 7.110 ( -4.259 -4.259 2.373) 6.474 7.683 ( 5.891 5.891 -6.049) 10.295 8.157 ( -5.113 -5.113 1.873) 7.470 ======================= Grid point 146 (34/84) ======================= q-point: ( 0.27 0.18 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.368 ( 14.412 9.651 -2.804) 17.570 1.446 ( 15.376 6.315 4.926) 17.337 2.171 ( 2.671 0.775 -9.620) 10.014 2.495 ( 4.933 6.788 -2.844) 8.860 2.516 ( 2.701 1.702 3.976) 5.099 2.531 ( 2.156 4.234 -4.567) 6.590 2.766 ( -5.183 -0.759 -4.982) 7.229 2.852 ( -1.484 2.178 4.962) 5.618 3.132 ( -0.777 3.246 2.641) 4.256 3.183 ( -5.209 -1.300 4.973) 7.318 3.513 ( 10.384 -1.970 3.056) 11.002 3.821 ( 2.044 -0.673 1.183) 2.456 5.922 ( 2.717 -7.386 0.105) 7.871 6.330 ( 0.783 -0.843 0.216) 1.170 6.603 ( -9.220 -10.927 -0.166) 14.298 6.968 ( -9.211 -5.714 2.798) 11.195 7.767 ( 2.947 6.741 -1.676) 7.546 8.075 ( -3.375 4.735 -4.648) 7.444 ======================= Grid point 147 (35/84) ======================= q-point: ( 0.36 0.18 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.659 ( 13.849 5.456 -4.019) 15.418 1.748 ( 13.638 2.651 3.302) 14.281 2.185 ( -0.350 -0.515 -9.660) 9.680 2.443 ( -5.076 -1.013 1.370) 5.355 2.547 ( -0.925 3.142 -6.353) 7.147 2.570 ( 0.109 1.670 -6.097) 6.322 2.766 ( -0.651 6.215 5.594) 8.387 2.839 ( 0.442 3.300 5.730) 6.627 2.988 ( -4.233 5.012 1.634) 6.761 3.187 ( -0.003 -0.913 4.249) 4.346 3.726 ( 9.629 -3.136 3.208) 10.623 3.872 ( 2.746 -2.825 0.878) 4.036 6.004 ( 5.014 -10.209 -0.080) 11.375 6.362 ( 2.532 -1.837 -0.088) 3.129 6.420 ( -8.664 -12.018 -0.120) 14.816 6.766 ( -10.074 -5.321 1.358) 11.473 7.820 ( 2.463 9.115 -1.396) 9.545 8.007 ( -3.461 9.441 -5.182) 11.312 ======================= Grid point 148 (36/84) ======================= q-point: ( 0.45 0.18 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.905 ( 9.247 1.694 -4.854) 10.580 1.957 ( 5.223 -0.176 -0.082) 5.227 2.186 ( 1.626 0.032 -6.795) 6.987 2.297 ( -8.202 -1.126 -2.272) 8.585 2.547 ( 3.749 4.600 -1.228) 6.060 2.626 ( 2.737 4.553 -2.268) 5.776 2.695 ( -6.808 4.761 1.668) 8.473 2.715 ( -5.339 2.207 2.751) 6.399 3.067 ( 5.931 3.746 4.193) 8.173 3.158 ( -2.919 0.843 4.474) 5.408 3.874 ( 4.615 -4.013 2.398) 6.569 3.912 ( 0.582 -4.093 1.615) 4.439 6.118 ( 6.178 -11.615 -0.163) 13.157 6.256 ( -7.442 -12.171 -0.163) 14.267 6.440 ( 5.271 -2.932 -0.238) 6.036 6.578 ( -8.194 -4.169 0.148) 9.194 7.872 ( 2.845 10.888 -2.473) 11.522 7.936 ( -3.396 11.179 -3.924) 12.325 ======================= Grid point 157 (37/84) ======================= q-point: ( 0.27 0.27 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.582 ( 10.743 10.743 -3.126) 15.511 1.611 ( 9.869 9.869 5.041) 14.840 2.180 ( 0.237 0.237 -9.691) 9.696 2.480 ( -2.785 -2.785 3.449) 5.235 2.587 ( 2.716 2.716 -9.542) 10.286 2.591 ( -1.146 -1.146 -6.361) 6.564 2.829 ( 6.831 6.831 3.480) 10.268 2.904 ( 1.375 1.375 6.529) 6.812 3.127 ( -3.540 -3.540 6.747) 8.402 3.164 ( -0.792 -0.792 4.845) 4.973 3.545 ( 5.647 5.647 -0.541) 8.004 3.812 ( 0.043 0.043 0.376) 0.380 5.834 ( -1.547 -1.547 0.130) 2.192 6.317 ( -0.282 -0.282 0.087) 0.408 6.384 ( -10.486 -10.486 -0.128) 14.830 6.818 ( -8.521 -8.521 2.255) 12.259 7.889 ( 5.415 5.415 -0.852) 7.705 8.149 ( 2.293 2.293 -6.092) 6.901 ======================= Grid point 158 (38/84) ======================= q-point: ( 0.36 0.27 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.790 ( 9.808 7.183 -2.721) 12.458 1.824 ( 10.054 4.785 3.023) 11.537 2.183 ( 0.007 0.372 -8.158) 8.166 2.396 ( -5.601 -3.215 0.080) 6.459 2.570 ( 0.376 1.381 -3.522) 3.802 2.635 ( 2.475 2.366 -7.453) 8.202 2.877 ( -3.856 4.007 5.383) 7.739 2.904 ( -2.728 2.195 8.685) 9.364 3.070 ( 1.012 3.087 1.123) 3.438 3.158 ( 0.192 -2.529 3.388) 4.232 3.695 ( 7.611 0.883 0.764) 7.700 3.827 ( 1.335 -1.214 0.905) 2.019 5.845 ( 2.254 -5.401 -0.029) 5.852 6.186 ( -8.858 -10.731 -0.091) 13.915 6.327 ( 1.403 -1.511 -0.003) 2.062 6.642 ( -8.456 -6.613 1.172) 10.798 7.989 ( 4.445 7.464 -1.577) 8.829 8.166 ( -0.562 5.968 -5.398) 8.067 ======================= Grid point 159 (39/84) ======================= q-point: ( 0.45 0.27 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.963 ( 6.175 3.917 -3.269) 8.010 1.982 ( 4.558 2.519 1.363) 5.383 2.185 ( 1.018 0.152 -6.291) 6.375 2.267 ( -6.391 -1.672 -2.921) 7.223 2.625 ( 5.030 3.403 2.332) 6.506 2.699 ( 3.979 2.570 -4.167) 6.309 2.758 ( -7.346 2.393 6.315) 9.979 2.796 ( -5.441 3.877 0.353) 6.690 3.124 ( 2.519 0.976 1.954) 3.334 3.156 ( -0.712 -1.453 2.979) 3.390 3.816 ( 3.863 -1.064 1.519) 4.285 3.849 ( 0.229 -1.567 1.525) 2.199 5.915 ( 4.545 -8.154 -0.116) 9.335 6.028 ( -6.673 -9.913 -0.105) 11.951 6.380 ( 3.928 -2.924 0.048) 4.898 6.487 ( -6.597 -4.620 0.399) 8.064 8.071 ( 3.599 8.418 -2.801) 9.574 8.133 ( -2.486 7.981 -4.159) 9.336 ======================= Grid point 169 (40/84) ======================= q-point: ( 0.36 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.934 ( 5.906 5.906 3.963) 9.246 1.937 ( 6.831 6.831 -3.929) 10.429 2.196 ( 0.626 0.626 -6.346) 6.408 2.322 ( -3.992 -3.992 -2.419) 6.142 2.615 ( 3.162 3.162 0.784) 4.541 2.671 ( 1.707 1.707 -7.110) 7.509 2.878 ( -3.017 -3.017 8.494) 9.506 2.950 ( 0.771 0.771 4.463) 4.595 3.054 ( -3.901 -3.901 0.727) 5.565 3.132 ( 0.549 0.549 2.549) 2.665 3.759 ( 4.442 4.442 -0.146) 6.283 3.829 ( 1.193 1.193 1.388) 2.185 5.781 ( -1.149 -1.149 -0.116) 1.629 5.994 ( -8.067 -8.067 -0.079) 11.409 6.309 ( -0.083 -0.083 0.155) 0.195 6.509 ( -6.232 -6.232 0.900) 8.859 8.120 ( 5.462 5.462 -2.302) 8.059 8.247 ( 2.096 2.096 -4.944) 5.765 ======================= Grid point 170 (41/84) ======================= q-point: ( 0.45 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.041 ( 4.113 2.871 3.073) 5.882 2.053 ( 3.665 4.478 -2.108) 6.159 2.198 ( -0.028 0.901 -5.073) 5.152 2.239 ( -3.829 -0.597 -5.612) 6.820 2.698 ( 4.749 3.838 3.796) 7.190 2.726 ( 4.260 0.464 -4.520) 6.229 2.796 ( -4.479 0.593 4.181) 6.156 2.856 ( -7.183 2.842 1.168) 7.813 3.065 ( 2.817 -5.711 3.254) 7.151 3.117 ( -1.957 -2.782 3.059) 4.574 3.836 ( 2.562 2.460 0.416) 3.576 3.854 ( 0.610 1.623 1.130) 2.070 5.791 ( 2.026 -4.155 -0.164) 4.625 5.862 ( -4.996 -6.458 -0.126) 8.166 6.329 ( 2.177 -1.898 0.386) 2.914 6.398 ( -4.558 -3.978 0.643) 6.084 8.210 ( 3.407 5.350 -3.238) 7.121 8.256 ( -1.025 4.168 -4.176) 5.988 ======================= Grid point 181 (42/84) ======================= q-point: ( 0.45 0.45 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.088 ( 1.803 1.803 3.243) 4.126 2.110 ( 0.330 0.330 2.252) 2.300 2.221 ( 1.945 1.945 -6.769) 7.306 2.247 ( 0.110 0.110 -8.101) 8.103 2.727 ( 0.848 0.848 -6.026) 6.144 2.761 ( -1.386 -1.386 -2.163) 2.919 2.807 ( 4.136 4.136 5.233) 7.849 2.900 ( -2.072 -2.072 6.780) 7.386 2.968 ( 0.194 0.194 3.758) 3.768 3.041 ( -4.356 -4.356 4.247) 7.482 3.883 ( 1.576 1.576 0.150) 2.234 3.888 ( 1.072 1.072 0.491) 1.593 5.743 ( -0.560 -0.560 -0.201) 0.818 5.767 ( -2.893 -2.893 -0.178) 4.095 6.309 ( 0.047 0.047 0.654) 0.658 6.333 ( -2.279 -2.279 0.751) 3.309 8.288 ( 2.342 2.342 -3.668) 4.942 8.305 ( 0.723 0.723 -4.003) 4.131 ======================= Grid point 242 (43/84) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.700 ( -0.000 0.000 15.650) 15.650 0.700 ( 0.000 0.000 15.650) 15.650 1.227 ( 0.000 0.000 30.531) 30.531 1.958 ( 0.000 0.000 -9.352) 9.352 1.958 ( 0.000 0.000 -9.352) 9.352 2.793 ( 0.000 0.000 -17.687) 17.687 2.914 ( 0.000 0.000 4.892) 4.892 2.914 ( -0.000 0.000 4.892) 4.892 3.151 ( -0.000 0.000 -1.863) 1.863 3.151 ( -0.000 -0.000 -1.863) 1.863 3.267 ( 0.000 0.000 -5.428) 5.428 4.268 ( 0.000 -0.000 7.650) 7.650 6.068 ( 0.000 -0.000 -0.197) 0.197 6.068 ( 0.000 0.000 -0.197) 0.197 6.299 ( 0.000 0.000 0.107) 0.107 7.153 ( 0.000 0.000 -0.137) 0.137 7.153 ( 0.000 0.000 -0.137) 0.137 9.631 ( -0.000 -0.000 0.378) 0.378 ======================= Grid point 243 (44/84) ======================= q-point: ( 0.09 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.725 ( 3.143 0.000 17.736) 18.013 0.820 ( 10.890 0.000 13.014) 16.969 1.405 ( 16.141 0.000 19.749) 25.506 1.989 ( 2.962 0.000 -8.839) 9.322 2.032 ( 5.733 0.000 -9.029) 10.695 2.797 ( -4.604 0.000 -7.047) 8.418 2.821 ( -0.519 0.000 -3.547) 3.585 2.901 ( -1.302 0.000 4.433) 4.620 3.124 ( -2.441 0.000 -3.362) 4.155 3.124 ( -2.554 0.000 -1.582) 3.004 3.377 ( 8.470 0.000 -1.204) 8.555 4.097 ( -10.803 0.000 9.738) 14.544 6.091 ( 2.194 0.000 -0.194) 2.203 6.300 ( 1.068 0.000 -0.036) 1.068 6.489 ( 29.627 0.000 -9.023) 30.971 7.133 ( -2.032 0.000 -0.139) 2.037 7.156 ( 0.216 0.000 -0.196) 0.291 9.280 ( -30.050 0.000 7.005) 30.856 ======================= Grid point 244 (45/84) ======================= q-point: ( 0.18 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.861 ( 10.439 0.000 11.503) 15.533 1.097 ( 15.632 0.000 8.924) 17.999 1.773 ( 16.294 0.000 0.733) 16.310 2.074 ( 5.305 0.000 -7.428) 9.128 2.150 ( 7.056 0.000 -1.886) 7.303 2.662 ( -5.662 0.000 2.480) 6.182 2.858 ( -2.989 0.000 3.023) 4.251 2.906 ( 4.046 0.000 -8.470) 9.387 3.049 ( -4.821 0.000 -0.683) 4.869 3.067 ( -1.220 0.000 -5.197) 5.338 3.567 ( 9.955 0.000 3.962) 10.714 3.943 ( -4.269 0.000 7.609) 8.724 6.156 ( 4.246 0.000 -0.185) 4.250 6.318 ( 0.922 0.000 0.441) 1.022 6.976 ( 13.320 0.000 -6.816) 14.962 7.072 ( -3.928 0.000 -0.144) 3.931 7.178 ( 4.196 0.000 -4.113) 5.876 8.608 ( -32.879 0.000 8.569) 33.978 ======================= Grid point 245 (46/84) ======================= q-point: ( 0.27 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.129 ( 15.214 0.000 3.089) 15.524 1.430 ( 16.766 0.000 5.801) 17.741 1.937 ( 1.546 0.000 -16.412) 16.484 2.197 ( 6.607 0.000 -5.385) 8.524 2.349 ( 6.759 0.000 4.272) 7.996 2.628 ( 5.897 0.000 8.213) 10.111 2.774 ( -5.513 0.000 0.739) 5.563 2.842 ( -7.681 0.000 -6.061) 9.785 2.935 ( -6.189 0.000 0.796) 6.240 3.171 ( 7.905 0.000 -4.636) 9.164 3.763 ( 8.535 0.000 7.772) 11.544 3.919 ( 2.131 0.000 4.000) 4.532 6.261 ( 5.968 0.000 -0.174) 5.970 6.338 ( 1.108 0.000 0.406) 1.180 6.975 ( -5.559 0.000 -0.149) 5.561 6.994 ( -6.252 0.000 2.024) 6.572 7.340 ( 7.012 0.000 -8.600) 11.096 8.027 ( -23.366 0.000 2.714) 23.523 ======================= Grid point 246 (47/84) ======================= q-point: ( 0.36 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.447 ( 15.518 0.000 -2.743) 15.759 1.766 ( 16.203 0.000 3.512) 16.579 1.933 ( -1.150 0.000 -14.857) 14.902 2.329 ( 5.816 0.000 -2.740) 6.429 2.347 ( -2.765 0.000 -3.040) 4.110 2.627 ( -10.184 0.000 -3.308) 10.708 2.634 ( -7.813 0.000 -1.215) 7.907 2.806 ( -6.400 0.000 1.471) 6.567 2.908 ( 13.873 0.000 10.388) 17.331 3.288 ( 2.795 0.000 0.563) 2.851 3.901 ( 6.237 0.000 4.892) 7.927 4.018 ( 5.725 0.000 3.697) 6.814 6.369 ( 2.189 0.000 -0.141) 2.193 6.395 ( 7.160 0.000 -0.163) 7.162 6.805 ( -11.232 0.000 1.587) 11.343 6.849 ( -6.806 0.000 -0.151) 6.808 7.425 ( 2.072 0.000 -5.848) 6.204 7.676 ( -11.722 0.000 -1.927) 11.879 ======================= Grid point 247 (48/84) ======================= q-point: ( 0.45 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.729 ( 11.427 0.000 -7.501) 13.669 1.886 ( -4.218 0.000 -11.554) 12.300 2.079 ( 14.411 0.000 1.806) 14.523 2.321 ( 1.306 0.000 -3.789) 4.008 2.329 ( -8.688 0.000 0.640) 8.711 2.424 ( -8.582 0.000 -3.002) 9.092 2.560 ( 3.453 0.000 -1.979) 3.980 2.676 ( -6.450 0.000 0.190) 6.452 3.147 ( 9.139 0.000 8.461) 12.454 3.277 ( -3.667 0.000 5.440) 6.560 4.028 ( 5.432 0.000 2.702) 6.067 4.086 ( 0.274 0.000 3.422) 3.433 6.440 ( 5.127 0.000 -0.686) 5.173 6.547 ( 7.694 0.000 -0.156) 7.695 6.587 ( -9.396 0.000 -0.185) 9.398 6.702 ( -7.553 0.000 -0.153) 7.555 7.456 ( 1.656 0.000 -4.162) 4.480 7.516 ( -4.823 0.000 -3.334) 5.863 ======================= Grid point 254 (49/84) ======================= q-point: ( 0.09 0.09 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.781 ( 4.735 4.735 15.664) 17.036 0.901 ( 8.802 8.802 12.570) 17.691 1.548 ( 12.713 12.713 12.043) 21.640 2.042 ( 3.824 3.824 -9.742) 11.142 2.071 ( 4.445 4.445 -6.162) 8.803 2.722 ( -5.268 -5.268 1.821) 7.670 2.837 ( 2.648 2.648 -11.648) 12.235 2.939 ( 1.083 1.083 5.733) 5.934 3.049 ( -4.178 -4.178 -2.532) 6.428 3.182 ( 1.744 1.744 -2.353) 3.409 3.403 ( 3.250 3.250 -0.262) 4.603 4.019 ( -5.809 -5.809 9.124) 12.278 6.018 ( -2.194 -2.194 0.013) 3.102 6.318 ( 0.661 0.661 0.368) 1.005 6.795 ( 21.681 21.681 -10.628) 32.452 7.059 ( -4.651 -4.651 -0.226) 6.582 7.210 ( 2.854 2.854 -0.520) 4.070 9.013 ( -23.404 -23.404 8.861) 34.263 ======================= Grid point 255 (50/84) ======================= q-point: ( 0.18 0.09 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.930 ( 10.313 6.546 9.422) 15.426 1.151 ( 14.759 5.477 9.611) 18.444 1.819 ( 10.779 3.838 -5.558) 12.721 2.131 ( 4.950 4.464 -9.263) 11.412 2.207 ( 9.662 6.246 3.291) 11.967 2.627 ( -3.656 -2.394 1.718) 4.696 2.883 ( -3.108 -3.035 -5.603) 7.089 2.914 ( -1.845 4.338 3.346) 5.781 3.012 ( 3.278 0.258 -2.534) 4.151 3.165 ( -3.091 6.489 -3.282) 7.902 3.527 ( 8.544 -3.875 3.632) 10.060 3.921 ( -3.238 -1.963 6.755) 7.744 6.030 ( 2.851 -8.110 -0.015) 8.597 6.331 ( 0.721 0.353 0.511) 0.952 6.950 ( -5.955 -7.494 -0.185) 9.573 7.115 ( 5.298 7.218 -1.756) 9.124 7.307 ( 8.921 10.426 -7.275) 15.531 8.473 ( -27.007 -12.161 6.820) 30.394 ======================= Grid point 256 (51/84) ======================= q-point: ( 0.27 0.09 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.187 ( 14.305 5.513 2.525) 15.537 1.468 ( 15.982 3.716 6.570) 17.675 1.934 ( 1.968 -0.047 -15.434) 15.559 2.240 ( 5.823 3.613 -7.089) 9.860 2.398 ( 3.485 3.792 1.250) 5.300 2.644 ( 8.329 2.269 9.622) 12.927 2.743 ( -7.981 -3.428 -2.161) 8.951 2.860 ( -3.861 3.715 1.467) 5.555 3.014 ( -6.521 6.132 -1.499) 9.075 3.182 ( 6.090 1.053 -3.859) 7.286 3.718 ( 9.399 -4.419 7.045) 12.550 3.900 ( 1.403 -1.734 3.514) 4.163 6.115 ( 5.162 -10.491 -0.142) 11.693 6.350 ( 1.249 -0.196 0.377) 1.320 6.815 ( -7.344 -9.950 -0.031) 12.366 7.073 ( -7.192 1.885 2.824) 7.953 7.481 ( 6.155 11.208 -7.466) 14.807 8.002 ( -18.182 -1.846 0.590) 18.285 ======================= Grid point 257 (52/84) ======================= q-point: ( 0.36 0.09 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.484 ( 14.368 3.490 -2.661) 15.024 1.776 ( 13.108 1.110 2.391) 13.371 1.958 ( 1.795 2.106 -11.868) 12.187 2.346 ( 2.148 1.844 -5.035) 5.776 2.397 ( 1.658 4.006 -2.262) 4.890 2.549 ( -9.431 -3.709 -0.957) 10.179 2.723 ( -7.024 5.239 -0.627) 8.785 2.847 ( -7.218 3.730 1.182) 8.210 2.941 ( 11.515 3.118 8.708) 14.770 3.277 ( 2.306 -1.001 0.847) 2.653 3.880 ( 6.722 -2.194 5.053) 8.691 3.978 ( 5.165 -3.703 2.843) 6.962 6.228 ( 5.783 -10.985 -0.238) 12.416 6.391 ( 3.160 -1.059 -0.106) 3.335 6.654 ( -8.360 -10.733 0.022) 13.605 6.871 ( -11.400 -1.144 1.729) 11.588 7.557 ( 1.928 10.697 -5.014) 11.970 7.742 ( -8.242 6.036 -3.105) 10.677 ======================= Grid point 258 (53/84) ======================= q-point: ( 0.45 0.09 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.741 ( 10.274 1.282 -7.080) 12.543 1.874 ( -2.481 -0.540 -9.500) 9.833 2.111 ( 11.251 2.209 1.611) 11.578 2.323 ( -9.676 -0.491 1.750) 9.846 2.368 ( 3.279 4.477 -4.540) 7.170 2.485 ( -3.185 5.411 -2.450) 6.740 2.587 ( -0.055 2.618 -2.552) 3.656 2.697 ( -7.029 2.075 0.503) 7.346 3.151 ( 8.138 0.490 7.536) 11.102 3.267 ( -3.214 -0.924 4.940) 5.965 4.001 ( 4.775 -2.530 2.840) 6.105 4.046 ( 0.732 -3.699 3.196) 4.943 6.346 ( 6.061 -9.757 -0.416) 11.494 6.480 ( -2.161 -6.978 -0.265) 7.310 6.495 ( 0.921 -5.742 -0.409) 5.830 6.654 ( -9.528 -3.244 0.076) 10.066 7.585 ( 1.388 10.637 -3.912) 11.418 7.630 ( -3.450 9.636 -3.719) 10.889 ======================= Grid point 266 (54/84) ======================= q-point: ( 0.18 0.18 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.107 ( 10.389 10.389 4.992) 15.518 1.322 ( 11.073 11.073 9.746) 18.445 1.894 ( 3.068 3.068 -13.030) 13.734 2.226 ( 4.689 4.689 -10.622) 12.522 2.382 ( 8.724 8.724 4.440) 13.112 2.602 ( 1.349 1.349 4.605) 4.984 2.788 ( -5.805 -5.805 -3.774) 9.036 2.982 ( 0.887 0.887 5.856) 5.989 3.067 ( 5.170 5.170 -3.114) 7.947 3.309 ( 4.566 4.566 -1.898) 6.730 3.434 ( -1.969 -1.969 3.858) 4.758 3.877 ( -1.962 -1.962 4.698) 5.456 5.919 ( -2.377 -2.377 0.289) 3.374 6.332 ( -0.049 -0.049 0.482) 0.487 6.782 ( -8.774 -8.774 -0.292) 12.412 7.168 ( -2.125 -2.125 3.439) 4.567 7.543 ( 10.748 10.748 -7.798) 17.083 8.192 ( -13.490 -13.490 1.506) 19.137 ======================= Grid point 267 (55/84) ======================= q-point: ( 0.27 0.18 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.338 ( 12.062 8.874 0.741) 14.993 1.577 ( 13.322 6.930 7.983) 17.006 1.944 ( 2.123 1.043 -13.503) 13.709 2.320 ( 4.650 3.944 -9.679) 11.439 2.454 ( -0.196 1.415 -3.300) 3.595 2.638 ( -6.503 -4.548 1.274) 8.037 2.773 ( 10.929 7.797 8.122) 15.691 2.954 ( -3.290 4.460 4.873) 7.380 3.158 ( -1.377 6.490 -0.346) 6.643 3.216 ( -3.820 3.293 -1.358) 5.223 3.591 ( 11.382 -7.396 4.288) 14.235 3.858 ( 0.404 -2.054 2.470) 3.238 5.925 ( 2.482 -7.174 0.148) 7.593 6.335 ( 0.493 -0.975 0.272) 1.126 6.600 ( -9.130 -10.951 -0.216) 14.259 7.036 ( -10.238 -5.530 3.969) 12.294 7.706 ( 5.401 9.807 -4.702) 12.143 7.983 ( -6.841 0.393 -3.961) 7.914 ======================= Grid point 268 (56/84) ======================= q-point: ( 0.36 0.18 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.581 ( 11.459 5.753 -3.124) 13.197 1.820 ( 8.931 3.462 2.185) 9.825 1.999 ( 4.424 1.701 -7.246) 8.658 2.402 ( 2.729 3.440 -7.011) 8.272 2.471 ( 2.868 1.961 -3.910) 5.231 2.482 ( -7.317 -1.983 1.592) 7.747 2.849 ( -6.717 6.424 2.802) 9.707 2.945 ( -6.443 5.867 2.483) 9.061 3.024 ( 5.184 4.457 4.438) 8.151 3.252 ( 1.414 -1.331 1.642) 2.543 3.805 ( 8.828 -5.227 4.395) 11.161 3.897 ( 3.107 -3.346 1.512) 4.810 6.003 ( 4.854 -10.051 -0.081) 11.162 6.360 ( 2.185 -1.806 -0.087) 2.836 6.417 ( -8.653 -11.997 -0.165) 14.793 6.800 ( -11.957 -5.431 1.950) 13.277 7.778 ( 2.207 10.076 -3.035) 10.752 7.892 ( -2.891 8.004 -5.575) 10.174 ======================= Grid point 269 (57/84) ======================= q-point: ( 0.45 0.18 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.783 ( 7.953 2.799 -6.506) 10.650 1.884 ( -1.688 1.760 -7.038) 7.449 2.143 ( 8.263 0.912 2.865) 8.793 2.310 ( -8.339 -0.769 3.154) 8.949 2.486 ( 6.779 6.257 -5.151) 10.566 2.590 ( 6.178 3.962 -1.270) 7.448 2.677 ( -9.026 5.990 -2.797) 11.188 2.757 ( -8.547 3.767 1.248) 9.423 3.167 ( 5.670 1.013 5.339) 7.853 3.245 ( -2.085 -1.053 3.813) 4.472 3.932 ( 3.685 -4.143 3.248) 6.427 3.953 ( 1.496 -4.625 2.395) 5.419 6.115 ( 6.135 -11.485 -0.192) 13.022 6.252 ( -7.475 -12.059 -0.192) 14.189 6.435 ( 5.329 -2.686 -0.282) 5.974 6.582 ( -9.139 -3.945 0.259) 9.958 7.813 ( 1.488 10.822 -3.438) 11.452 7.846 ( -1.854 10.620 -4.723) 11.770 ======================= Grid point 278 (58/84) ======================= q-point: ( 0.27 0.27 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.526 ( 9.277 9.277 -1.982) 13.268 1.744 ( 9.232 9.232 8.449) 15.552 1.975 ( 1.996 1.996 -11.026) 11.381 2.395 ( 3.566 3.566 -10.288) 11.457 2.475 ( 1.183 1.183 -3.917) 4.259 2.534 ( -5.374 -5.374 1.683) 7.783 2.949 ( 8.504 8.504 7.459) 14.151 3.010 ( 0.498 0.498 4.353) 4.409 3.204 ( -0.297 -0.297 1.267) 1.335 3.265 ( -5.039 -5.039 4.492) 8.425 3.532 ( 5.971 5.971 -0.738) 8.476 3.833 ( -0.098 -0.098 1.713) 1.719 5.837 ( -1.687 -1.687 0.162) 2.392 6.319 ( -0.433 -0.433 0.113) 0.622 6.381 ( -10.408 -10.408 -0.165) 14.719 6.872 ( -9.787 -9.787 3.061) 14.175 7.862 ( 5.706 5.706 -2.201) 8.364 8.012 ( 1.918 1.918 -6.902) 7.416 ======================= Grid point 279 (59/84) ======================= q-point: ( 0.36 0.27 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.705 ( 8.323 6.382 -4.546) 11.431 1.917 ( 6.108 5.865 3.831) 9.294 2.027 ( 3.901 1.169 -5.303) 6.686 2.415 ( -5.878 -3.246 2.515) 7.170 2.471 ( 4.072 2.754 -8.597) 9.903 2.534 ( 4.781 3.609 -1.812) 6.258 2.958 ( -5.685 4.428 3.218) 7.892 3.039 ( -11.414 0.448 2.127) 11.620 3.098 ( 5.515 3.233 4.325) 7.719 3.227 ( 0.241 -1.403 2.839) 3.176 3.715 ( 8.990 -1.811 1.175) 9.245 3.856 ( 2.009 -0.682 1.899) 2.847 5.844 ( 2.087 -5.457 -0.034) 5.842 6.184 ( -8.844 -10.684 -0.109) 13.870 6.326 ( 1.352 -1.382 -0.006) 1.933 6.670 ( -9.628 -6.968 1.552) 11.986 7.951 ( 3.348 7.004 -2.202) 8.070 8.040 ( 0.628 6.122 -6.712) 9.106 ======================= Grid point 280 (60/84) ======================= q-point: ( 0.45 0.27 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.855 ( 6.208 4.369 -6.240) 9.827 1.945 ( -2.260 3.988 -5.834) 7.419 2.153 ( 7.082 0.168 4.133) 8.202 2.290 ( -6.424 -1.321 4.212) 7.794 2.584 ( 7.450 2.775 -6.313) 10.151 2.669 ( 8.028 4.585 0.700) 9.272 2.773 ( -10.740 2.488 -2.771) 11.367 2.841 ( -8.576 4.255 2.490) 9.893 3.185 ( 2.961 0.288 3.889) 4.897 3.223 ( -0.873 -1.401 3.290) 3.681 3.853 ( 4.279 -2.584 2.086) 5.416 3.888 ( 0.474 -1.751 2.259) 2.897 5.912 ( 4.515 -8.176 -0.142) 9.341 6.026 ( -6.707 -9.900 -0.129) 11.959 6.381 ( 4.135 -2.547 0.067) 4.857 6.496 ( -7.240 -4.327 0.525) 8.451 8.005 ( 2.078 7.984 -3.562) 8.986 8.036 ( -0.943 7.832 -5.241) 9.471 ======================= Grid point 290 (61/84) ======================= q-point: ( 0.36 0.36 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.836 ( 6.412 6.412 -5.511) 10.611 2.041 ( 5.223 5.223 6.831) 10.062 2.047 ( 1.317 1.317 -7.742) 7.963 2.342 ( -3.936 -3.936 3.808) 6.744 2.521 ( 2.672 2.672 -8.289) 9.110 2.635 ( 6.228 6.228 0.549) 8.825 2.946 ( -7.978 -7.978 -1.506) 11.382 3.024 ( 0.227 0.227 3.055) 3.072 3.116 ( -0.894 -0.894 5.457) 5.601 3.205 ( -0.181 -0.181 4.231) 4.239 3.755 ( 4.642 4.642 -0.178) 6.567 3.865 ( 1.201 1.201 2.059) 2.669 5.778 ( -1.254 -1.254 -0.145) 1.779 5.992 ( -8.093 -8.093 -0.097) 11.446 6.312 ( 0.148 0.148 0.191) 0.283 6.530 ( -6.546 -6.546 1.146) 9.329 8.066 ( 4.480 4.480 -2.897) 6.967 8.131 ( 2.839 2.839 -6.267) 7.443 ======================= Grid point 291 (62/84) ======================= q-point: ( 0.45 0.36 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.956 ( 5.138 5.376 -6.006) 9.558 2.032 ( -2.167 4.219 -6.253) 7.848 2.156 ( 5.269 0.340 4.811) 7.143 2.256 ( -4.547 -1.967 4.617) 6.772 2.603 ( 5.820 -0.327 -6.819) 8.971 2.759 ( -8.884 -3.365 -4.220) 10.395 2.780 ( 7.419 5.978 2.476) 9.845 2.935 ( -7.076 5.009 3.773) 9.455 3.147 ( 2.628 -4.084 4.584) 6.678 3.191 ( -1.497 -1.940 4.058) 4.741 3.846 ( 3.457 1.592 0.609) 3.855 3.882 ( -0.092 0.818 1.553) 1.757 5.787 ( 2.029 -4.222 -0.205) 4.689 5.859 ( -5.064 -6.512 -0.157) 8.251 6.338 ( 2.467 -1.530 0.481) 2.943 6.413 ( -4.856 -3.760 0.807) 6.194 8.135 ( 2.285 4.837 -4.066) 6.719 8.159 ( -0.001 4.267 -5.274) 6.784 ======================= Grid point 302 (63/84) ======================= q-point: ( 0.45 0.45 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.056 ( 3.901 3.901 -6.132) 8.249 2.091 ( 0.833 0.833 -7.091) 7.188 2.173 ( 1.509 1.509 5.290) 5.704 2.213 ( -2.161 -2.161 4.698) 5.604 2.602 ( 1.148 1.148 -6.626) 6.822 2.665 ( -4.701 -4.701 -5.916) 8.900 2.911 ( 6.593 6.593 4.164) 10.212 3.030 ( 0.070 0.070 2.503) 2.505 3.049 ( -1.089 -1.089 7.049) 7.216 3.131 ( -3.892 -3.892 4.728) 7.256 3.887 ( 1.687 1.687 0.197) 2.394 3.900 ( 0.424 0.424 0.662) 0.893 5.739 ( -0.568 -0.568 -0.251) 0.842 5.763 ( -2.947 -2.947 -0.222) 4.174 6.324 ( 0.270 0.270 0.812) 0.898 6.350 ( -2.271 -2.271 0.934) 3.345 8.203 ( 1.883 1.883 -4.609) 5.323 8.211 ( 1.030 1.030 -5.041) 5.247 ======================= Grid point 363 (64/84) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.935 ( 0.000 0.000 7.424) 7.424 0.935 ( -0.000 0.000 7.424) 7.424 1.781 ( 0.000 0.000 25.556) 25.556 1.802 ( 0.000 0.000 -5.378) 5.378 1.802 ( -0.000 -0.000 -5.378) 5.378 2.383 ( -0.000 0.000 -22.241) 22.241 2.996 ( 0.000 -0.000 3.108) 3.108 2.996 ( 0.000 0.000 3.108) 3.108 3.110 ( 0.000 0.000 -1.963) 1.963 3.110 ( -0.000 0.000 -1.963) 1.963 3.219 ( 0.000 0.000 -0.806) 0.806 4.368 ( -0.000 -0.000 2.611) 2.611 6.065 ( -0.000 -0.000 -0.088) 0.088 6.065 ( 0.000 0.000 -0.088) 0.088 6.300 ( 0.000 0.000 0.048) 0.048 7.151 ( -0.000 -0.000 -0.061) 0.061 7.151 ( 0.000 0.000 -0.061) 0.061 9.637 ( -0.000 0.000 0.168) 0.168 ======================= Grid point 364 (65/84) ======================= q-point: ( 0.09 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.022 ( 8.184 0.000 6.564) 10.491 1.030 ( 7.228 0.000 11.339) 13.447 1.589 ( -6.179 0.000 -2.114) 6.530 1.842 ( 3.818 0.000 -5.049) 6.330 2.061 ( 13.117 0.000 14.858) 19.820 2.448 ( 6.439 0.000 -20.028) 21.038 2.899 ( -6.009 0.000 3.144) 6.782 2.973 ( -2.235 0.000 2.604) 3.431 3.067 ( -3.880 0.000 -2.215) 4.468 3.091 ( -1.852 0.000 -1.522) 2.397 3.369 ( 11.245 0.000 -0.044) 11.245 4.220 ( -10.557 0.000 3.140) 11.014 6.088 ( 2.199 0.000 -0.087) 2.200 6.297 ( 3.063 0.000 -0.196) 3.069 6.394 ( 22.903 0.000 -1.918) 22.984 7.130 ( -2.035 0.000 -0.062) 2.036 7.153 ( 0.068 0.000 -0.065) 0.094 9.353 ( -25.968 0.000 1.516) 26.012 ======================= Grid point 365 (66/84) ======================= q-point: ( 0.18 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.157 ( 5.411 0.000 17.419) 18.240 1.242 ( 12.896 0.000 4.843) 13.776 1.549 ( 1.219 0.000 -17.199) 17.242 1.951 ( 6.785 0.000 -4.174) 7.966 2.324 ( 12.052 0.000 13.636) 18.199 2.594 ( 6.086 0.000 -10.677) 12.289 2.837 ( 1.262 0.000 2.235) 2.567 2.904 ( -4.661 0.000 1.401) 4.867 2.968 ( -4.746 0.000 -4.558) 6.580 3.036 ( -3.582 0.000 -0.501) 3.617 3.620 ( 12.968 0.000 1.400) 13.044 4.045 ( -6.024 0.000 2.765) 6.629 6.154 ( 4.254 0.000 -0.083) 4.255 6.325 ( 1.085 0.000 0.192) 1.102 6.876 ( 20.137 0.000 -2.791) 20.330 7.070 ( -3.932 0.000 -0.064) 3.933 7.143 ( -1.348 0.000 -0.561) 1.460 8.706 ( -34.639 0.000 2.229) 34.711 ======================= Grid point 366 (67/84) ======================= q-point: ( 0.27 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.288 ( 8.073 0.000 12.972) 15.278 1.525 ( 14.613 0.000 3.206) 14.961 1.595 ( 2.849 0.000 -17.861) 18.086 2.108 ( 8.456 0.000 -2.981) 8.966 2.405 ( -3.616 0.000 1.471) 3.904 2.758 ( -4.076 0.000 -2.273) 4.667 2.784 ( -7.116 0.000 0.279) 7.122 2.822 ( 11.419 0.000 10.091) 15.239 2.947 ( -5.211 0.000 0.338) 5.222 3.041 ( 9.936 0.000 -8.113) 12.828 3.872 ( 11.095 0.000 3.128) 11.528 3.972 ( -1.103 0.000 1.403) 1.784 6.258 ( 5.977 0.000 -0.077) 5.977 6.344 ( 0.880 0.000 0.181) 0.899 6.973 ( -5.562 0.000 -0.066) 5.562 7.043 ( -6.059 0.000 2.597) 6.592 7.202 ( 9.126 0.000 -5.054) 10.432 8.057 ( -27.296 0.000 0.647) 27.304 ======================= Grid point 367 (68/84) ======================= q-point: ( 0.36 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.475 ( 9.554 0.000 5.768) 11.161 1.660 ( 3.368 0.000 -12.637) 13.078 1.823 ( 14.552 0.000 1.882) 14.673 2.282 ( 8.241 0.000 -1.609) 8.397 2.303 ( -4.761 0.000 -1.239) 4.920 2.580 ( -9.880 0.000 -1.317) 9.967 2.620 ( -8.709 0.000 -0.317) 8.715 2.825 ( -6.713 0.000 0.497) 6.732 3.099 ( 11.359 0.000 8.651) 14.278 3.243 ( 8.491 0.000 -4.816) 9.762 3.974 ( 3.052 0.000 2.132) 3.723 4.073 ( 6.592 0.000 1.665) 6.799 6.367 ( 1.686 0.000 -0.056) 1.687 6.392 ( 7.166 0.000 -0.073) 7.167 6.836 ( -12.881 0.000 1.191) 12.936 6.847 ( -6.807 0.000 -0.067) 6.808 7.330 ( 3.853 0.000 -3.134) 4.966 7.647 ( -13.352 0.000 -0.849) 13.379 ======================= Grid point 368 (69/84) ======================= q-point: ( 0.45 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.641 ( 6.173 0.000 -1.151) 6.280 1.705 ( 0.085 0.000 -6.447) 6.448 2.107 ( 13.243 0.000 0.902) 13.274 2.264 ( 1.993 0.000 -1.661) 2.594 2.338 ( -7.515 0.000 0.267) 7.520 2.384 ( -8.762 0.000 -1.129) 8.835 2.531 ( 4.638 0.000 -0.887) 4.722 2.677 ( -7.767 0.000 0.009) 7.767 3.272 ( 5.920 0.000 4.070) 7.184 3.334 ( 0.267 0.000 0.727) 0.774 4.070 ( 5.356 0.000 1.284) 5.508 4.138 ( -0.431 0.000 1.597) 1.654 6.430 ( 5.012 0.000 -0.277) 5.020 6.544 ( 7.697 0.000 -0.070) 7.698 6.586 ( -10.495 0.000 0.045) 10.495 6.700 ( -7.554 0.000 -0.068) 7.555 7.389 ( 2.769 0.000 -2.095) 3.472 7.468 ( -5.546 0.000 -1.415) 5.723 ======================= Grid point 375 (70/84) ======================= q-point: ( 0.09 0.09 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.090 ( 4.703 4.703 13.644) 15.179 1.102 ( 7.664 7.664 6.683) 12.733 1.552 ( -1.682 -1.682 -8.328) 8.661 1.881 ( 3.526 3.526 -5.569) 7.475 2.175 ( 9.601 9.601 15.107) 20.312 2.508 ( 5.345 5.345 -17.290) 18.870 2.810 ( -4.043 -4.043 2.196) 6.125 3.005 ( -4.348 -4.348 -1.608) 6.356 3.042 ( 1.649 1.649 4.801) 5.338 3.125 ( 1.355 1.355 -3.566) 4.048 3.404 ( 4.599 4.599 0.142) 6.505 4.137 ( -6.543 -6.543 3.081) 9.753 6.018 ( -2.064 -2.064 0.006) 2.919 6.323 ( 0.794 0.794 0.164) 1.135 6.671 ( 21.152 21.152 -2.942) 30.058 7.055 ( -4.701 -4.701 -0.101) 6.649 7.206 ( 2.322 2.322 -0.077) 3.284 9.110 ( -22.300 -22.300 2.090) 31.605 ======================= Grid point 376 (71/84) ======================= q-point: ( 0.18 0.09 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.189 ( 5.339 3.135 15.892) 17.056 1.312 ( 12.351 6.578 5.607) 15.075 1.558 ( 1.977 1.120 -16.860) 17.012 1.980 ( 6.133 2.523 -5.162) 8.404 2.385 ( 8.407 4.874 10.537) 14.334 2.609 ( 5.097 1.642 -5.230) 7.485 2.809 ( 3.122 0.151 -0.171) 3.130 2.910 ( -3.461 -1.894 -3.058) 4.992 3.026 ( -2.493 5.105 3.692) 6.775 3.099 ( -3.766 6.534 -3.621) 8.366 3.575 ( 11.309 -4.241 1.281) 12.146 4.014 ( -4.887 -2.863 2.549) 6.211 6.030 ( 2.762 -7.792 0.002) 8.267 6.339 ( 0.762 0.379 0.227) 0.881 6.948 ( -5.901 -7.806 -0.051) 9.785 7.074 ( 16.037 14.935 -1.665) 21.978 7.231 ( 0.321 4.747 -1.382) 4.954 8.553 ( -29.805 -14.076 1.870) 33.015 ======================= Grid point 377 (72/84) ======================= q-point: ( 0.27 0.09 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.324 ( 8.042 3.386 11.321) 14.294 1.565 ( 9.802 3.620 -1.554) 10.564 1.631 ( 7.579 3.823 -10.777) 13.719 2.124 ( 7.862 1.287 -3.920) 8.879 2.409 ( -3.442 0.152 0.149) 3.448 2.717 ( -5.902 -2.957 -0.580) 6.627 2.839 ( 7.285 4.341 7.977) 11.642 2.893 ( -0.947 7.202 2.676) 7.741 2.992 ( -4.958 3.912 -0.707) 6.355 3.067 ( 7.692 2.487 -7.353) 10.928 3.815 ( 11.351 -5.578 2.704) 12.934 3.951 ( -1.178 -2.040 1.459) 2.771 6.113 ( 5.084 -10.330 -0.051) 11.513 6.355 ( 0.998 -0.235 0.170) 1.039 6.814 ( -7.242 -10.254 -0.022) 12.554 7.130 ( -7.442 2.910 2.519) 8.378 7.356 ( 8.303 12.435 -4.511) 15.617 8.007 ( -21.806 -4.100 0.084) 22.188 ======================= Grid point 378 (73/84) ======================= q-point: ( 0.36 0.09 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.501 ( 8.747 2.359 4.462) 10.099 1.671 ( 3.842 1.765 -10.060) 10.913 1.887 ( 13.956 5.470 1.636) 15.079 2.265 ( 3.078 -0.393 -2.677) 4.098 2.358 ( 2.162 3.361 -1.296) 4.202 2.555 ( -8.833 -1.588 0.775) 9.008 2.696 ( -10.213 7.003 -1.288) 12.450 2.861 ( -7.128 3.167 0.351) 7.808 3.110 ( 9.944 1.007 7.676) 12.602 3.242 ( 7.412 -0.040 -4.076) 8.459 3.955 ( 3.271 -1.798 2.242) 4.354 4.021 ( 6.790 -5.018 1.301) 8.543 6.225 ( 5.692 -10.942 -0.094) 12.335 6.390 ( 2.792 -1.050 -0.041) 2.983 6.655 ( -8.428 -11.143 0.011) 13.972 6.902 ( -13.284 -0.641 1.139) 13.348 7.469 ( 3.404 11.460 -2.994) 12.324 7.702 ( -9.229 5.006 -1.046) 10.551 ======================= Grid point 379 (74/84) ======================= q-point: ( 0.45 0.09 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.654 ( 5.832 1.210 -1.653) 6.181 1.718 ( -0.123 1.446 -5.401) 5.592 2.160 ( 12.464 4.424 2.510) 13.462 2.288 ( 3.459 2.466 -3.195) 5.315 2.369 ( -8.733 1.181 2.631) 9.197 2.435 ( -6.474 6.099 -2.622) 9.273 2.545 ( 3.861 1.522 -1.336) 4.359 2.702 ( -8.332 2.415 0.104) 8.675 3.263 ( 5.311 -0.797 3.580) 6.455 3.320 ( 0.125 -1.312 0.749) 1.516 4.044 ( 4.622 -2.381 1.316) 5.363 4.096 ( 0.327 -3.959 1.547) 4.263 6.340 ( 5.965 -9.509 -0.172) 11.226 6.480 ( -2.633 -7.242 0.190) 7.708 6.487 ( 1.155 -5.637 -0.451) 5.772 6.656 ( -10.349 -3.082 0.090) 10.798 7.520 ( 2.229 10.807 -2.076) 11.228 7.579 ( -3.905 9.254 -1.450) 10.148 ======================= Grid point 387 (75/84) ======================= q-point: ( 0.18 0.18 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.280 ( 5.698 5.698 12.026) 14.476 1.493 ( 10.786 10.786 6.371) 16.530 1.601 ( 3.123 3.123 -15.381) 16.003 2.048 ( 4.231 4.231 -6.442) 8.793 2.440 ( -0.385 -0.385 1.324) 1.432 2.698 ( 5.208 5.208 1.644) 7.547 2.792 ( 0.009 0.009 6.367) 6.367 2.958 ( 6.289 6.289 -7.559) 11.672 3.069 ( 0.059 0.059 2.737) 2.739 3.274 ( 5.437 5.437 -1.385) 7.813 3.484 ( -1.057 -1.057 1.284) 1.971 3.946 ( -3.304 -3.304 2.020) 5.091 5.924 ( -2.339 -2.339 0.128) 3.310 6.339 ( -0.128 -0.128 0.214) 0.280 6.778 ( -8.759 -8.759 -0.130) 12.388 7.236 ( -1.189 -1.189 3.175) 3.592 7.410 ( 12.623 12.623 -5.110) 18.569 8.211 ( -17.257 -17.257 0.499) 24.410 ======================= Grid point 388 (76/84) ======================= q-point: ( 0.27 0.18 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.413 ( 7.128 4.993 6.350) 10.773 1.665 ( 4.449 6.168 -7.959) 11.009 1.747 ( 12.498 7.180 2.365) 14.607 2.154 ( 6.113 1.745 -6.251) 8.916 2.409 ( -1.646 0.015 -1.236) 2.058 2.648 ( -5.670 -3.666 0.400) 6.764 2.955 ( 10.270 6.530 9.090) 15.190 3.029 ( -3.393 3.956 2.505) 5.783 3.107 ( 6.115 5.205 -5.334) 9.640 3.168 ( -9.845 10.368 -2.070) 14.446 3.652 ( 12.196 -10.074 1.700) 15.909 3.899 ( -0.883 -2.614 1.357) 3.075 5.927 ( 2.303 -7.027 0.071) 7.396 6.339 ( 0.266 -1.083 0.122) 1.122 6.596 ( -9.062 -10.959 -0.098) 14.220 7.103 ( -11.430 -5.796 2.306) 13.021 7.614 ( 7.211 11.681 -3.463) 14.158 7.936 ( -8.957 -2.036 -1.030) 9.243 ======================= Grid point 389 (77/84) ======================= q-point: ( 0.36 0.18 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.560 ( 7.124 3.369 0.696) 7.911 1.746 ( 3.156 5.378 -5.602) 8.382 2.009 ( 12.856 5.816 4.180) 14.716 2.269 ( 4.128 0.754 -5.507) 6.924 2.420 ( 4.347 3.038 -1.337) 5.469 2.521 ( -6.638 -1.735 1.561) 7.037 2.881 ( -12.471 9.430 0.638) 15.648 2.942 ( -8.027 4.843 -0.739) 9.405 3.138 ( 6.907 1.831 5.221) 8.850 3.244 ( 4.781 0.283 -2.044) 5.208 3.872 ( 8.629 -7.675 2.114) 11.741 3.920 ( 2.878 -2.606 0.710) 3.947 6.002 ( 4.723 -9.941 -0.030) 11.006 6.359 ( 1.958 -1.759 -0.031) 2.632 6.415 ( -8.684 -12.008 -0.078) 14.819 6.831 ( -13.744 -5.735 1.029) 14.929 7.713 ( 2.982 11.386 -2.602) 12.054 7.825 ( -3.088 6.542 -1.446) 7.377 ======================= Grid point 390 (78/84) ======================= q-point: ( 0.45 0.18 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.692 ( 5.585 2.640 -2.462) 6.650 1.768 ( -1.435 3.382 -3.697) 5.212 2.240 ( 8.697 2.699 6.275) 11.059 2.368 ( 7.993 4.766 -6.472) 11.335 2.383 ( -6.235 0.537 3.056) 6.964 2.573 ( 6.884 5.034 -0.486) 8.542 2.611 ( -10.905 6.098 -2.968) 12.842 2.771 ( -9.170 4.236 0.305) 10.106 3.247 ( 3.825 -0.538 2.486) 4.593 3.290 ( -0.187 -1.421 0.850) 1.667 3.982 ( 2.860 -3.586 1.480) 4.819 3.992 ( 2.298 -5.678 1.244) 6.251 6.112 ( 6.097 -11.391 -0.082) 12.921 6.249 ( -7.508 -11.989 -0.080) 14.146 6.431 ( 5.401 -2.487 -0.119) 5.947 6.586 ( -9.982 -3.810 0.151) 10.685 7.754 ( 1.420 11.126 -2.047) 11.402 7.782 ( -1.555 9.878 -1.663) 10.137 ======================= Grid point 399 (79/84) ======================= q-point: ( 0.27 0.27 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.521 ( 5.660 5.660 1.030) 8.070 1.793 ( 5.459 5.459 -6.438) 10.052 1.914 ( 9.226 9.226 7.877) 15.241 2.205 ( 3.578 3.578 -8.316) 9.735 2.421 ( 1.677 1.677 -1.396) 2.751 2.569 ( -4.157 -4.157 1.279) 6.017 3.068 ( -0.083 -0.083 1.562) 1.567 3.080 ( 4.941 4.941 5.581) 8.942 3.182 ( 2.673 2.673 -2.907) 4.768 3.325 ( -5.540 -5.540 1.626) 8.002 3.521 ( 6.300 6.300 -0.358) 8.917 3.865 ( -0.362 -0.362 1.117) 1.229 5.839 ( -1.800 -1.800 0.072) 2.546 6.321 ( -0.539 -0.539 0.053) 0.764 6.378 ( -10.359 -10.359 -0.076) 14.650 6.921 ( -11.057 -11.057 1.550) 15.713 7.805 ( 7.080 7.080 -2.605) 10.346 7.928 ( 0.786 0.786 -1.703) 2.033 ======================= Grid point 400 (80/84) ======================= q-point: ( 0.36 0.27 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.642 ( 6.250 4.901 -1.685) 8.119 1.863 ( 1.341 5.369 -3.519) 6.558 2.108 ( 9.435 4.061 8.137) 13.104 2.297 ( 5.424 2.116 -8.878) 10.617 2.473 ( -3.119 -1.405 2.548) 4.265 2.506 ( 4.884 4.082 -1.180) 6.474 3.000 ( -10.315 2.091 1.044) 10.576 3.026 ( -8.859 1.331 -1.121) 9.028 3.199 ( 2.551 3.386 4.251) 6.003 3.249 ( 1.263 0.433 -0.611) 1.469 3.734 ( 10.054 -4.019 0.610) 10.844 3.888 ( 2.232 -0.516 1.078) 2.532 5.844 ( 1.953 -5.507 -0.014) 5.843 6.182 ( -8.835 -10.650 -0.047) 13.837 6.326 ( 1.318 -1.278 -0.003) 1.836 6.694 ( -10.663 -7.346 0.741) 12.969 7.907 ( 3.257 7.605 -1.993) 8.510 7.949 ( 0.922 5.384 -2.071) 5.842 ======================= Grid point 401 (81/84) ======================= q-point: ( 0.45 0.27 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.764 ( 5.433 4.513 -2.628) 7.536 1.849 ( -2.622 4.410 -2.914) 5.900 2.269 ( 6.151 0.433 6.487) 8.950 2.378 ( -4.945 -0.891 3.514) 6.132 2.451 ( 10.389 2.575 -6.659) 12.606 2.674 ( 9.593 5.855 -0.049) 11.239 2.709 ( -14.259 1.757 -2.748) 14.627 2.869 ( -8.900 5.281 0.630) 10.368 3.248 ( 1.706 0.323 2.111) 2.733 3.265 ( 0.015 -1.133 0.889) 1.440 3.885 ( 4.651 -3.772 1.011) 6.073 3.924 ( 0.504 -2.061 1.127) 2.403 5.910 ( 4.490 -8.197 -0.063) 9.346 6.024 ( -6.735 -9.891 -0.056) 11.967 6.382 ( 4.309 -2.252 0.033) 4.862 6.504 ( -7.783 -4.117 0.247) 8.808 7.949 ( 1.128 7.950 -1.876) 8.246 7.959 ( 0.055 7.430 -2.091) 7.718 ======================= Grid point 411 (82/84) ======================= q-point: ( 0.36 0.36 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.756 ( 5.999 5.999 -2.346) 8.802 1.938 ( 1.772 1.772 -3.077) 3.968 2.187 ( 3.977 3.977 8.105) 9.865 2.357 ( 4.007 4.007 -8.468) 10.189 2.418 ( -3.222 -3.222 2.908) 5.405 2.636 ( 7.900 7.900 -0.146) 11.173 2.897 ( -9.632 -9.632 -2.101) 13.782 3.064 ( -0.075 -0.075 1.059) 1.064 3.198 ( -1.130 -1.130 2.323) 2.819 3.269 ( 0.032 0.032 1.936) 1.937 3.753 ( 4.809 4.809 -0.077) 6.802 3.897 ( 1.006 1.006 1.020) 1.751 5.776 ( -1.338 -1.338 -0.065) 1.894 5.991 ( -8.115 -8.115 -0.043) 11.477 6.315 ( 0.333 0.333 0.084) 0.478 6.547 ( -6.827 -6.827 0.523) 9.669 8.022 ( 3.909 3.909 -1.427) 5.709 8.037 ( 3.261 3.261 -2.702) 5.345 ======================= Grid point 412 (83/84) ======================= q-point: ( 0.45 0.36 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.869 ( 4.769 5.539 -2.508) 7.728 1.937 ( -1.767 3.961 -2.753) 5.138 2.269 ( 3.988 -0.116 5.461) 6.763 2.347 ( -3.714 -1.937 3.612) 5.531 2.474 ( 7.818 0.115 -5.717) 9.686 2.673 ( -11.307 -4.607 -3.389) 12.672 2.811 ( 8.930 7.330 0.704) 11.574 2.980 ( -7.180 5.481 1.075) 9.097 3.214 ( 1.997 -3.307 1.960) 4.332 3.252 ( -1.471 -1.186 1.808) 2.615 3.856 ( 4.231 0.775 0.313) 4.312 3.906 ( -0.692 0.086 0.751) 1.025 5.784 ( 2.031 -4.277 -0.091) 4.735 5.856 ( -5.119 -6.556 -0.069) 8.318 6.345 ( 2.703 -1.239 0.214) 2.981 6.425 ( -5.101 -3.594 0.362) 6.251 8.074 ( 1.349 4.448 -1.777) 4.976 8.079 ( 0.866 4.337 -2.415) 5.039 ======================= Grid point 423 (84/84) ======================= q-point: ( 0.45 0.45 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.968 ( 3.568 3.568 -2.500) 5.631 1.994 ( 1.142 1.142 -2.706) 3.151 2.275 ( 0.895 0.895 4.445) 4.621 2.306 ( -1.968 -1.968 3.805) 4.715 2.485 ( 1.753 1.753 -4.790) 5.393 2.561 ( -5.429 -5.429 -4.030) 8.671 2.961 ( 7.081 7.081 1.186) 10.084 3.062 ( -0.018 -0.018 0.847) 0.848 3.146 ( -0.804 -0.804 2.644) 2.878 3.202 ( -3.464 -3.464 2.131) 5.342 3.890 ( 1.775 1.775 0.091) 2.512 3.910 ( -0.148 -0.148 0.317) 0.380 5.735 ( -0.575 -0.575 -0.112) 0.821 5.759 ( -2.991 -2.991 -0.099) 4.231 6.336 ( 0.448 0.448 0.360) 0.729 6.364 ( -2.268 -2.268 0.415) 3.234 8.134 ( 1.494 1.494 -2.040) 2.936 8.136 ( 1.301 1.301 -2.285) 2.934 =================== 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 3/15246 10.0 668.870 668.870 705.123 0.000 0.000 0.000 3/15246 20.0 115.280 115.280 73.780 -0.000 -0.000 0.000 3/15246 30.0 47.466 47.466 30.407 -0.000 -0.000 0.000 3/15246 40.0 29.672 29.672 19.738 -0.000 0.000 0.000 3/15246 50.0 21.696 21.696 14.766 -0.000 0.000 0.000 3/15246 60.0 17.094 17.094 11.768 -0.000 0.000 0.000 3/15246 70.0 14.094 14.094 9.750 -0.000 0.000 0.000 3/15246 80.0 11.994 11.994 8.308 -0.000 0.000 0.000 3/15246 90.0 10.448 10.448 7.232 -0.000 0.000 0.000 3/15246 100.0 9.265 9.265 6.403 -0.000 0.000 0.000 3/15246 110.0 8.331 8.331 5.746 -0.000 0.000 0.000 3/15246 120.0 7.574 7.574 5.213 -0.000 0.000 0.000 3/15246 130.0 6.948 6.948 4.772 -0.000 0.000 0.000 3/15246 140.0 6.422 6.422 4.402 -0.000 0.000 0.000 3/15246 150.0 5.972 5.972 4.086 -0.000 0.000 0.000 3/15246 160.0 5.583 5.583 3.814 -0.000 0.000 0.000 3/15246 170.0 5.243 5.243 3.577 -0.000 0.000 0.000 3/15246 180.0 4.943 4.943 3.368 -0.000 0.000 0.000 3/15246 190.0 4.677 4.677 3.182 -0.000 0.000 0.000 3/15246 200.0 4.438 4.438 3.017 -0.000 0.000 0.000 3/15246 210.0 4.223 4.223 2.868 -0.000 0.000 0.000 3/15246 220.0 4.028 4.028 2.733 -0.000 0.000 0.000 3/15246 230.0 3.851 3.851 2.611 -0.000 0.000 0.000 3/15246 240.0 3.689 3.689 2.499 -0.000 0.000 0.000 3/15246 250.0 3.540 3.540 2.397 -0.000 0.000 0.000 3/15246 260.0 3.403 3.403 2.303 -0.000 0.000 0.000 3/15246 270.0 3.276 3.276 2.216 -0.000 0.000 0.000 3/15246 280.0 3.159 3.159 2.135 -0.000 0.000 0.000 3/15246 290.0 3.049 3.049 2.061 -0.000 0.000 0.000 3/15246 300.0 2.947 2.947 1.991 -0.000 0.000 0.000 3/15246 310.0 2.852 2.852 1.926 -0.000 0.000 0.000 3/15246 320.0 2.763 2.763 1.865 -0.000 0.000 0.000 3/15246 330.0 2.679 2.679 1.808 -0.000 0.000 0.000 3/15246 340.0 2.600 2.600 1.754 -0.000 0.000 0.000 3/15246 350.0 2.526 2.526 1.704 -0.000 0.000 0.000 3/15246 360.0 2.456 2.456 1.656 -0.000 0.000 0.000 3/15246 370.0 2.390 2.390 1.611 -0.000 0.000 0.000 3/15246 380.0 2.327 2.327 1.568 -0.000 0.000 0.000 3/15246 390.0 2.267 2.267 1.528 -0.000 0.000 0.000 3/15246 400.0 2.211 2.211 1.490 -0.000 0.000 0.000 3/15246 410.0 2.157 2.157 1.453 -0.000 0.000 0.000 3/15246 420.0 2.105 2.105 1.418 -0.000 0.000 0.000 3/15246 430.0 2.057 2.057 1.385 -0.000 0.000 0.000 3/15246 440.0 2.010 2.010 1.354 -0.000 0.000 0.000 3/15246 450.0 1.965 1.965 1.324 -0.000 0.000 0.000 3/15246 460.0 1.923 1.923 1.295 -0.000 0.000 0.000 3/15246 470.0 1.882 1.882 1.267 -0.000 0.000 0.000 3/15246 480.0 1.843 1.843 1.241 -0.000 0.000 0.000 3/15246 490.0 1.805 1.805 1.215 -0.000 0.000 0.000 3/15246 500.0 1.769 1.769 1.191 -0.000 0.000 0.000 3/15246 510.0 1.735 1.735 1.168 -0.000 0.000 0.000 3/15246 520.0 1.702 1.702 1.145 -0.000 0.000 0.000 3/15246 530.0 1.670 1.670 1.123 -0.000 0.000 0.000 3/15246 540.0 1.639 1.639 1.103 -0.000 0.000 0.000 3/15246 550.0 1.609 1.609 1.083 -0.000 0.000 0.000 3/15246 560.0 1.580 1.580 1.063 -0.000 0.000 0.000 3/15246 570.0 1.553 1.553 1.045 -0.000 0.000 0.000 3/15246 580.0 1.526 1.526 1.027 -0.000 0.000 0.000 3/15246 590.0 1.500 1.500 1.009 -0.000 0.000 0.000 3/15246 600.0 1.475 1.475 0.992 -0.000 0.000 0.000 3/15246 610.0 1.451 1.451 0.976 -0.000 0.000 0.000 3/15246 620.0 1.428 1.428 0.960 -0.000 0.000 0.000 3/15246 630.0 1.405 1.405 0.945 -0.000 0.000 0.000 3/15246 640.0 1.384 1.384 0.930 -0.000 0.000 0.000 3/15246 650.0 1.362 1.362 0.916 -0.000 0.000 0.000 3/15246 660.0 1.342 1.342 0.902 -0.000 0.000 0.000 3/15246 670.0 1.322 1.322 0.889 -0.000 0.000 0.000 3/15246 680.0 1.302 1.302 0.876 -0.000 0.000 0.000 3/15246 690.0 1.284 1.284 0.863 -0.000 0.000 0.000 3/15246 700.0 1.265 1.265 0.851 -0.000 0.000 0.000 3/15246 710.0 1.248 1.248 0.839 -0.000 0.000 0.000 3/15246 720.0 1.230 1.230 0.827 -0.000 0.000 0.000 3/15246 730.0 1.214 1.214 0.816 -0.000 0.000 0.000 3/15246 740.0 1.197 1.197 0.805 -0.000 0.000 0.000 3/15246 750.0 1.181 1.181 0.794 -0.000 0.000 0.000 3/15246 760.0 1.166 1.166 0.784 -0.000 0.000 0.000 3/15246 770.0 1.151 1.151 0.774 -0.000 0.000 0.000 3/15246 780.0 1.136 1.136 0.764 -0.000 0.000 0.000 3/15246 790.0 1.122 1.122 0.754 -0.000 0.000 0.000 3/15246 800.0 1.108 1.108 0.745 -0.000 0.000 0.000 3/15246 810.0 1.094 1.094 0.735 -0.000 0.000 0.000 3/15246 820.0 1.081 1.081 0.726 -0.000 0.000 0.000 3/15246 830.0 1.068 1.068 0.718 -0.000 0.000 0.000 3/15246 840.0 1.055 1.055 0.709 -0.000 0.000 0.000 3/15246 850.0 1.043 1.043 0.701 -0.000 0.000 0.000 3/15246 860.0 1.031 1.031 0.693 -0.000 0.000 0.000 3/15246 870.0 1.019 1.019 0.685 -0.000 0.000 0.000 3/15246 880.0 1.007 1.007 0.677 -0.000 0.000 0.000 3/15246 890.0 0.996 0.996 0.669 -0.000 0.000 0.000 3/15246 900.0 0.985 0.985 0.662 -0.000 0.000 0.000 3/15246 910.0 0.974 0.974 0.655 -0.000 0.000 0.000 3/15246 920.0 0.964 0.964 0.648 -0.000 0.000 0.000 3/15246 930.0 0.953 0.953 0.641 -0.000 0.000 0.000 3/15246 940.0 0.943 0.943 0.634 -0.000 0.000 0.000 3/15246 950.0 0.933 0.933 0.627 -0.000 0.000 0.000 3/15246 960.0 0.924 0.924 0.621 -0.000 0.000 0.000 3/15246 970.0 0.914 0.914 0.614 -0.000 0.000 0.000 3/15246 980.0 0.905 0.905 0.608 -0.000 0.000 0.000 3/15246 990.0 0.896 0.896 0.602 -0.000 0.000 0.000 3/15246 1000.0 0.887 0.887 0.596 -0.000 0.000 0.000 3/15246 Thermal conductivity related properties were written into "kappa-m11117.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:18:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|