----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:16:34]------------------------- 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 4.070535910000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.070535910000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.839818490000000 Atomic positions (fractional): *1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 2 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 *3 Cl 0.50000000000000 0.00000000000000 0.63038589136970 35.453 4 Cl 0.00000000000000 0.50000000000000 0.36961410863030 35.453 *5 La 0.00000000000000 0.50000000000000 0.82347141852504 138.905 6 La 0.50000000000000 0.00000000000000 0.17652858147496 138.905 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.070535910000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.070535910000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.839818490000000 Atomic positions (fractional): *1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 2 *3 Cl 0.50000000000000 0.00000000000000 0.63038589136970 35.453 > 3 4 Cl 0.00000000000000 0.50000000000000 0.36961410863030 35.453 > 4 *5 La 0.00000000000000 0.50000000000000 0.82347141852504 138.905 > 5 6 La 0.50000000000000 0.00000000000000 0.17652858147496 138.905 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.211607730000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.211607730000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.679636980000000 Atomic positions (fractional): *1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 1 3 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 1 4 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 1 5 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 1 6 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 1 7 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 1 8 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 1 9 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 1 10 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 1 11 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 1 12 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 1 13 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 1 14 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 1 15 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 1 16 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 1 17 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 1 18 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 1 19 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 2 20 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 2 21 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 2 22 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 2 23 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 2 24 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 2 25 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 2 26 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 2 27 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 2 28 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 2 29 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 2 30 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 2 31 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 2 32 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 2 33 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 2 34 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 2 35 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 2 36 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 2 *37 Cl 0.16666666666667 0.00000000000000 0.31519294568485 35.453 > 3 38 Cl 0.50000000000000 0.00000000000000 0.31519294568485 35.453 > 3 39 Cl 0.83333333333333 0.00000000000000 0.31519294568485 35.453 > 3 40 Cl 0.16666666666667 0.33333333333333 0.31519294568485 35.453 > 3 41 Cl 0.50000000000000 0.33333333333333 0.31519294568485 35.453 > 3 42 Cl 0.83333333333333 0.33333333333333 0.31519294568485 35.453 > 3 43 Cl 0.16666666666667 0.66666666666667 0.31519294568485 35.453 > 3 44 Cl 0.50000000000000 0.66666666666667 0.31519294568485 35.453 > 3 45 Cl 0.83333333333333 0.66666666666667 0.31519294568485 35.453 > 3 46 Cl 0.16666666666667 0.00000000000000 0.81519294568485 35.453 > 3 47 Cl 0.50000000000000 0.00000000000000 0.81519294568485 35.453 > 3 48 Cl 0.83333333333333 0.00000000000000 0.81519294568485 35.453 > 3 49 Cl 0.16666666666667 0.33333333333333 0.81519294568485 35.453 > 3 50 Cl 0.50000000000000 0.33333333333333 0.81519294568485 35.453 > 3 51 Cl 0.83333333333333 0.33333333333333 0.81519294568485 35.453 > 3 52 Cl 0.16666666666667 0.66666666666667 0.81519294568485 35.453 > 3 53 Cl 0.50000000000000 0.66666666666667 0.81519294568485 35.453 > 3 54 Cl 0.83333333333333 0.66666666666667 0.81519294568485 35.453 > 3 55 Cl 0.00000000000000 0.16666666666667 0.18480705431515 35.453 > 4 56 Cl 0.33333333333333 0.16666666666667 0.18480705431515 35.453 > 4 57 Cl 0.66666666666667 0.16666666666667 0.18480705431515 35.453 > 4 58 Cl 0.00000000000000 0.50000000000000 0.18480705431515 35.453 > 4 59 Cl 0.33333333333333 0.50000000000000 0.18480705431515 35.453 > 4 60 Cl 0.66666666666667 0.50000000000000 0.18480705431515 35.453 > 4 61 Cl 0.00000000000000 0.83333333333333 0.18480705431515 35.453 > 4 62 Cl 0.33333333333333 0.83333333333333 0.18480705431515 35.453 > 4 63 Cl 0.66666666666667 0.83333333333333 0.18480705431515 35.453 > 4 64 Cl 0.00000000000000 0.16666666666667 0.68480705431515 35.453 > 4 65 Cl 0.33333333333333 0.16666666666667 0.68480705431515 35.453 > 4 66 Cl 0.66666666666667 0.16666666666667 0.68480705431515 35.453 > 4 67 Cl 0.00000000000000 0.50000000000000 0.68480705431515 35.453 > 4 68 Cl 0.33333333333333 0.50000000000000 0.68480705431515 35.453 > 4 69 Cl 0.66666666666667 0.50000000000000 0.68480705431515 35.453 > 4 70 Cl 0.00000000000000 0.83333333333333 0.68480705431515 35.453 > 4 71 Cl 0.33333333333333 0.83333333333333 0.68480705431515 35.453 > 4 72 Cl 0.66666666666667 0.83333333333333 0.68480705431515 35.453 > 4 *73 La 0.00000000000000 0.16666666666667 0.41173570926252 138.905 > 5 74 La 0.33333333333333 0.16666666666667 0.41173570926252 138.905 > 5 75 La 0.66666666666667 0.16666666666667 0.41173570926252 138.905 > 5 76 La 0.00000000000000 0.50000000000000 0.41173570926252 138.905 > 5 77 La 0.33333333333333 0.50000000000000 0.41173570926252 138.905 > 5 78 La 0.66666666666667 0.50000000000000 0.41173570926252 138.905 > 5 79 La 0.00000000000000 0.83333333333333 0.41173570926252 138.905 > 5 80 La 0.33333333333333 0.83333333333333 0.41173570926252 138.905 > 5 81 La 0.66666666666667 0.83333333333333 0.41173570926252 138.905 > 5 82 La 0.00000000000000 0.16666666666667 0.91173570926252 138.905 > 5 83 La 0.33333333333333 0.16666666666667 0.91173570926252 138.905 > 5 84 La 0.66666666666667 0.16666666666667 0.91173570926252 138.905 > 5 85 La 0.00000000000000 0.50000000000000 0.91173570926252 138.905 > 5 86 La 0.33333333333333 0.50000000000000 0.91173570926252 138.905 > 5 87 La 0.66666666666667 0.50000000000000 0.91173570926252 138.905 > 5 88 La 0.00000000000000 0.83333333333333 0.91173570926252 138.905 > 5 89 La 0.33333333333333 0.83333333333333 0.91173570926252 138.905 > 5 90 La 0.66666666666667 0.83333333333333 0.91173570926252 138.905 > 5 91 La 0.16666666666667 0.00000000000000 0.08826429073748 138.905 > 6 92 La 0.50000000000000 0.00000000000000 0.08826429073748 138.905 > 6 93 La 0.83333333333333 0.00000000000000 0.08826429073748 138.905 > 6 94 La 0.16666666666667 0.33333333333333 0.08826429073748 138.905 > 6 95 La 0.50000000000000 0.33333333333333 0.08826429073748 138.905 > 6 96 La 0.83333333333333 0.33333333333333 0.08826429073748 138.905 > 6 97 La 0.16666666666667 0.66666666666667 0.08826429073748 138.905 > 6 98 La 0.50000000000000 0.66666666666667 0.08826429073748 138.905 > 6 99 La 0.83333333333333 0.66666666666667 0.08826429073748 138.905 > 6 100 La 0.16666666666667 0.00000000000000 0.58826429073748 138.905 > 6 101 La 0.50000000000000 0.00000000000000 0.58826429073748 138.905 > 6 102 La 0.83333333333333 0.00000000000000 0.58826429073748 138.905 > 6 103 La 0.16666666666667 0.33333333333333 0.58826429073748 138.905 > 6 104 La 0.50000000000000 0.33333333333333 0.58826429073748 138.905 > 6 105 La 0.83333333333333 0.33333333333333 0.58826429073748 138.905 > 6 106 La 0.16666666666667 0.66666666666667 0.58826429073748 138.905 > 6 107 La 0.50000000000000 0.66666666666667 0.58826429073748 138.905 > 6 108 La 0.83333333333333 0.66666666666667 0.58826429073748 138.905 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5408893 0.0000000 0.0000000 0.0000000 4.5408893 0.0000000 0.0000000 0.0000000 4.3263805 -------------------------- Born effective charges -------------------------- 1 O -2.9893092 0.0000000 0.0000000 0.0000000 -2.9893092 0.0000000 0.0000000 0.0000000 -2.2247949 2 O -2.9893092 0.0000000 0.0000000 0.0000000 -2.9893092 0.0000000 0.0000000 0.0000000 -2.2247949 3 Cl -1.3711128 0.0000000 0.0000000 0.0000000 -1.3711128 0.0000000 0.0000000 0.0000000 -1.4961258 4 Cl -1.3711128 0.0000000 0.0000000 0.0000000 -1.3711128 0.0000000 0.0000000 0.0000000 -1.4961258 5 La 4.3604220 0.0000000 0.0000000 0.0000000 4.3604220 0.0000000 0.0000000 0.0000000 3.7209208 6 La 4.3604220 0.0000000 0.0000000 0.0000000 4.3604220 0.0000000 0.0000000 0.0000000 3.7209208 ---------------------------------------------------------------------------- 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): 0.005 Solver_block: 80 / 80 - Time: 0.276 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.287 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) 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 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:16:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:16:39]------------------------- 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 4.070535910000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.070535910000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.839818490000000 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 2 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 3 Cl 0.50000000000000 0.00000000000000 0.63038589136970 35.453 4 Cl 0.00000000000000 0.50000000000000 0.36961410863030 35.453 5 La 0.00000000000000 0.50000000000000 0.82347141852504 138.905 6 La 0.50000000000000 0.00000000000000 0.17652858147496 138.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.211607730000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.211607730000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.679636980000000 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 1 3 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 1 4 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 1 5 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 1 6 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 1 7 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 1 8 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 1 9 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 1 10 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 1 11 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 1 12 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 1 13 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 1 14 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 1 15 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 1 16 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 1 17 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 1 18 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 1 19 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 19 20 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 19 21 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 19 22 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 19 23 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 19 24 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 19 25 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 19 26 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 19 27 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 19 28 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 19 29 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 19 30 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 19 31 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 19 32 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 19 33 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 19 34 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 19 35 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 19 36 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 19 37 Cl 0.16666666666667 0.00000000000000 0.31519294568485 35.453 > 37 38 Cl 0.50000000000000 0.00000000000000 0.31519294568485 35.453 > 37 39 Cl 0.83333333333333 0.00000000000000 0.31519294568485 35.453 > 37 40 Cl 0.16666666666667 0.33333333333333 0.31519294568485 35.453 > 37 41 Cl 0.50000000000000 0.33333333333333 0.31519294568485 35.453 > 37 42 Cl 0.83333333333333 0.33333333333333 0.31519294568485 35.453 > 37 43 Cl 0.16666666666667 0.66666666666667 0.31519294568485 35.453 > 37 44 Cl 0.50000000000000 0.66666666666667 0.31519294568485 35.453 > 37 45 Cl 0.83333333333333 0.66666666666667 0.31519294568485 35.453 > 37 46 Cl 0.16666666666667 0.00000000000000 0.81519294568485 35.453 > 37 47 Cl 0.50000000000000 0.00000000000000 0.81519294568485 35.453 > 37 48 Cl 0.83333333333333 0.00000000000000 0.81519294568485 35.453 > 37 49 Cl 0.16666666666667 0.33333333333333 0.81519294568485 35.453 > 37 50 Cl 0.50000000000000 0.33333333333333 0.81519294568485 35.453 > 37 51 Cl 0.83333333333333 0.33333333333333 0.81519294568485 35.453 > 37 52 Cl 0.16666666666667 0.66666666666667 0.81519294568485 35.453 > 37 53 Cl 0.50000000000000 0.66666666666667 0.81519294568485 35.453 > 37 54 Cl 0.83333333333333 0.66666666666667 0.81519294568485 35.453 > 37 55 Cl 0.00000000000000 0.16666666666667 0.18480705431515 35.453 > 55 56 Cl 0.33333333333333 0.16666666666667 0.18480705431515 35.453 > 55 57 Cl 0.66666666666667 0.16666666666667 0.18480705431515 35.453 > 55 58 Cl 0.00000000000000 0.50000000000000 0.18480705431515 35.453 > 55 59 Cl 0.33333333333333 0.50000000000000 0.18480705431515 35.453 > 55 60 Cl 0.66666666666667 0.50000000000000 0.18480705431515 35.453 > 55 61 Cl 0.00000000000000 0.83333333333333 0.18480705431515 35.453 > 55 62 Cl 0.33333333333333 0.83333333333333 0.18480705431515 35.453 > 55 63 Cl 0.66666666666667 0.83333333333333 0.18480705431515 35.453 > 55 64 Cl 0.00000000000000 0.16666666666667 0.68480705431515 35.453 > 55 65 Cl 0.33333333333333 0.16666666666667 0.68480705431515 35.453 > 55 66 Cl 0.66666666666667 0.16666666666667 0.68480705431515 35.453 > 55 67 Cl 0.00000000000000 0.50000000000000 0.68480705431515 35.453 > 55 68 Cl 0.33333333333333 0.50000000000000 0.68480705431515 35.453 > 55 69 Cl 0.66666666666667 0.50000000000000 0.68480705431515 35.453 > 55 70 Cl 0.00000000000000 0.83333333333333 0.68480705431515 35.453 > 55 71 Cl 0.33333333333333 0.83333333333333 0.68480705431515 35.453 > 55 72 Cl 0.66666666666667 0.83333333333333 0.68480705431515 35.453 > 55 73 La 0.00000000000000 0.16666666666667 0.41173570926252 138.905 > 73 74 La 0.33333333333333 0.16666666666667 0.41173570926252 138.905 > 73 75 La 0.66666666666667 0.16666666666667 0.41173570926252 138.905 > 73 76 La 0.00000000000000 0.50000000000000 0.41173570926252 138.905 > 73 77 La 0.33333333333333 0.50000000000000 0.41173570926252 138.905 > 73 78 La 0.66666666666667 0.50000000000000 0.41173570926252 138.905 > 73 79 La 0.00000000000000 0.83333333333333 0.41173570926252 138.905 > 73 80 La 0.33333333333333 0.83333333333333 0.41173570926252 138.905 > 73 81 La 0.66666666666667 0.83333333333333 0.41173570926252 138.905 > 73 82 La 0.00000000000000 0.16666666666667 0.91173570926252 138.905 > 73 83 La 0.33333333333333 0.16666666666667 0.91173570926252 138.905 > 73 84 La 0.66666666666667 0.16666666666667 0.91173570926252 138.905 > 73 85 La 0.00000000000000 0.50000000000000 0.91173570926252 138.905 > 73 86 La 0.33333333333333 0.50000000000000 0.91173570926252 138.905 > 73 87 La 0.66666666666667 0.50000000000000 0.91173570926252 138.905 > 73 88 La 0.00000000000000 0.83333333333333 0.91173570926252 138.905 > 73 89 La 0.33333333333333 0.83333333333333 0.91173570926252 138.905 > 73 90 La 0.66666666666667 0.83333333333333 0.91173570926252 138.905 > 73 91 La 0.16666666666667 0.00000000000000 0.08826429073748 138.905 > 91 92 La 0.50000000000000 0.00000000000000 0.08826429073748 138.905 > 91 93 La 0.83333333333333 0.00000000000000 0.08826429073748 138.905 > 91 94 La 0.16666666666667 0.33333333333333 0.08826429073748 138.905 > 91 95 La 0.50000000000000 0.33333333333333 0.08826429073748 138.905 > 91 96 La 0.83333333333333 0.33333333333333 0.08826429073748 138.905 > 91 97 La 0.16666666666667 0.66666666666667 0.08826429073748 138.905 > 91 98 La 0.50000000000000 0.66666666666667 0.08826429073748 138.905 > 91 99 La 0.83333333333333 0.66666666666667 0.08826429073748 138.905 > 91 100 La 0.16666666666667 0.00000000000000 0.58826429073748 138.905 > 91 101 La 0.50000000000000 0.00000000000000 0.58826429073748 138.905 > 91 102 La 0.83333333333333 0.00000000000000 0.58826429073748 138.905 > 91 103 La 0.16666666666667 0.33333333333333 0.58826429073748 138.905 > 91 104 La 0.50000000000000 0.33333333333333 0.58826429073748 138.905 > 91 105 La 0.83333333333333 0.33333333333333 0.58826429073748 138.905 > 91 106 La 0.16666666666667 0.66666666666667 0.58826429073748 138.905 > 91 107 La 0.50000000000000 0.66666666666667 0.58826429073748 138.905 > 91 108 La 0.83333333333333 0.66666666666667 0.58826429073748 138.905 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5408893 0.0000000 0.0000000 0.0000000 4.5408893 0.0000000 0.0000000 0.0000000 4.3263805 -------------------------- Born effective charges -------------------------- 1 O -2.9893092 0.0000000 0.0000000 0.0000000 -2.9893092 0.0000000 0.0000000 0.0000000 -2.2247949 2 O -2.9893092 0.0000000 0.0000000 0.0000000 -2.9893092 0.0000000 0.0000000 0.0000000 -2.2247949 3 Cl -1.3711128 0.0000000 0.0000000 0.0000000 -1.3711128 0.0000000 0.0000000 0.0000000 -1.4961258 4 Cl -1.3711128 0.0000000 0.0000000 0.0000000 -1.3711128 0.0000000 0.0000000 0.0000000 -1.4961258 5 La 4.3604220 0.0000000 0.0000000 0.0000000 4.3604220 0.0000000 0.0000000 0.0000000 3.7209208 6 La 4.3604220 0.0000000 0.0000000 0.0000000 4.3604220 0.0000000 0.0000000 0.0000000 3.7209208 ---------------------------------------------------------------------------- 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 05:16:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:16:44]------------------------- 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 4.070535910000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.070535910000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.839818490000000 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 2 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 3 Cl 0.50000000000000 0.00000000000000 0.63038589136970 35.453 4 Cl 0.00000000000000 0.50000000000000 0.36961410863030 35.453 5 La 0.00000000000000 0.50000000000000 0.82347141852504 138.905 6 La 0.50000000000000 0.00000000000000 0.17652858147496 138.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.211607730000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.211607730000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.679636980000000 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 1 3 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 1 4 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 1 5 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 1 6 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 1 7 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 1 8 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 1 9 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 1 10 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 1 11 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 1 12 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 1 13 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 1 14 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 1 15 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 1 16 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 1 17 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 1 18 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 1 19 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 19 20 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 19 21 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 19 22 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 19 23 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 19 24 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 19 25 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 19 26 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 19 27 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 19 28 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 19 29 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 19 30 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 19 31 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 19 32 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 19 33 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 19 34 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 19 35 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 19 36 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 19 37 Cl 0.16666666666667 0.00000000000000 0.31519294568485 35.453 > 37 38 Cl 0.50000000000000 0.00000000000000 0.31519294568485 35.453 > 37 39 Cl 0.83333333333333 0.00000000000000 0.31519294568485 35.453 > 37 40 Cl 0.16666666666667 0.33333333333333 0.31519294568485 35.453 > 37 41 Cl 0.50000000000000 0.33333333333333 0.31519294568485 35.453 > 37 42 Cl 0.83333333333333 0.33333333333333 0.31519294568485 35.453 > 37 43 Cl 0.16666666666667 0.66666666666667 0.31519294568485 35.453 > 37 44 Cl 0.50000000000000 0.66666666666667 0.31519294568485 35.453 > 37 45 Cl 0.83333333333333 0.66666666666667 0.31519294568485 35.453 > 37 46 Cl 0.16666666666667 0.00000000000000 0.81519294568485 35.453 > 37 47 Cl 0.50000000000000 0.00000000000000 0.81519294568485 35.453 > 37 48 Cl 0.83333333333333 0.00000000000000 0.81519294568485 35.453 > 37 49 Cl 0.16666666666667 0.33333333333333 0.81519294568485 35.453 > 37 50 Cl 0.50000000000000 0.33333333333333 0.81519294568485 35.453 > 37 51 Cl 0.83333333333333 0.33333333333333 0.81519294568485 35.453 > 37 52 Cl 0.16666666666667 0.66666666666667 0.81519294568485 35.453 > 37 53 Cl 0.50000000000000 0.66666666666667 0.81519294568485 35.453 > 37 54 Cl 0.83333333333333 0.66666666666667 0.81519294568485 35.453 > 37 55 Cl 0.00000000000000 0.16666666666667 0.18480705431515 35.453 > 55 56 Cl 0.33333333333333 0.16666666666667 0.18480705431515 35.453 > 55 57 Cl 0.66666666666667 0.16666666666667 0.18480705431515 35.453 > 55 58 Cl 0.00000000000000 0.50000000000000 0.18480705431515 35.453 > 55 59 Cl 0.33333333333333 0.50000000000000 0.18480705431515 35.453 > 55 60 Cl 0.66666666666667 0.50000000000000 0.18480705431515 35.453 > 55 61 Cl 0.00000000000000 0.83333333333333 0.18480705431515 35.453 > 55 62 Cl 0.33333333333333 0.83333333333333 0.18480705431515 35.453 > 55 63 Cl 0.66666666666667 0.83333333333333 0.18480705431515 35.453 > 55 64 Cl 0.00000000000000 0.16666666666667 0.68480705431515 35.453 > 55 65 Cl 0.33333333333333 0.16666666666667 0.68480705431515 35.453 > 55 66 Cl 0.66666666666667 0.16666666666667 0.68480705431515 35.453 > 55 67 Cl 0.00000000000000 0.50000000000000 0.68480705431515 35.453 > 55 68 Cl 0.33333333333333 0.50000000000000 0.68480705431515 35.453 > 55 69 Cl 0.66666666666667 0.50000000000000 0.68480705431515 35.453 > 55 70 Cl 0.00000000000000 0.83333333333333 0.68480705431515 35.453 > 55 71 Cl 0.33333333333333 0.83333333333333 0.68480705431515 35.453 > 55 72 Cl 0.66666666666667 0.83333333333333 0.68480705431515 35.453 > 55 73 La 0.00000000000000 0.16666666666667 0.41173570926252 138.905 > 73 74 La 0.33333333333333 0.16666666666667 0.41173570926252 138.905 > 73 75 La 0.66666666666667 0.16666666666667 0.41173570926252 138.905 > 73 76 La 0.00000000000000 0.50000000000000 0.41173570926252 138.905 > 73 77 La 0.33333333333333 0.50000000000000 0.41173570926252 138.905 > 73 78 La 0.66666666666667 0.50000000000000 0.41173570926252 138.905 > 73 79 La 0.00000000000000 0.83333333333333 0.41173570926252 138.905 > 73 80 La 0.33333333333333 0.83333333333333 0.41173570926252 138.905 > 73 81 La 0.66666666666667 0.83333333333333 0.41173570926252 138.905 > 73 82 La 0.00000000000000 0.16666666666667 0.91173570926252 138.905 > 73 83 La 0.33333333333333 0.16666666666667 0.91173570926252 138.905 > 73 84 La 0.66666666666667 0.16666666666667 0.91173570926252 138.905 > 73 85 La 0.00000000000000 0.50000000000000 0.91173570926252 138.905 > 73 86 La 0.33333333333333 0.50000000000000 0.91173570926252 138.905 > 73 87 La 0.66666666666667 0.50000000000000 0.91173570926252 138.905 > 73 88 La 0.00000000000000 0.83333333333333 0.91173570926252 138.905 > 73 89 La 0.33333333333333 0.83333333333333 0.91173570926252 138.905 > 73 90 La 0.66666666666667 0.83333333333333 0.91173570926252 138.905 > 73 91 La 0.16666666666667 0.00000000000000 0.08826429073748 138.905 > 91 92 La 0.50000000000000 0.00000000000000 0.08826429073748 138.905 > 91 93 La 0.83333333333333 0.00000000000000 0.08826429073748 138.905 > 91 94 La 0.16666666666667 0.33333333333333 0.08826429073748 138.905 > 91 95 La 0.50000000000000 0.33333333333333 0.08826429073748 138.905 > 91 96 La 0.83333333333333 0.33333333333333 0.08826429073748 138.905 > 91 97 La 0.16666666666667 0.66666666666667 0.08826429073748 138.905 > 91 98 La 0.50000000000000 0.66666666666667 0.08826429073748 138.905 > 91 99 La 0.83333333333333 0.66666666666667 0.08826429073748 138.905 > 91 100 La 0.16666666666667 0.00000000000000 0.58826429073748 138.905 > 91 101 La 0.50000000000000 0.00000000000000 0.58826429073748 138.905 > 91 102 La 0.83333333333333 0.00000000000000 0.58826429073748 138.905 > 91 103 La 0.16666666666667 0.33333333333333 0.58826429073748 138.905 > 91 104 La 0.50000000000000 0.33333333333333 0.58826429073748 138.905 > 91 105 La 0.83333333333333 0.33333333333333 0.58826429073748 138.905 > 91 106 La 0.16666666666667 0.66666666666667 0.58826429073748 138.905 > 91 107 La 0.50000000000000 0.66666666666667 0.58826429073748 138.905 > 91 108 La 0.83333333333333 0.66666666666667 0.58826429073748 138.905 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.5408893 0.0000000 0.0000000 0.0000000 4.5408893 0.0000000 0.0000000 0.0000000 4.3263805 -------------------------- Born effective charges -------------------------- 1 O -2.9893092 0.0000000 0.0000000 0.0000000 -2.9893092 0.0000000 0.0000000 0.0000000 -2.2247949 2 O -2.9893092 0.0000000 0.0000000 0.0000000 -2.9893092 0.0000000 0.0000000 0.0000000 -2.2247949 3 Cl -1.3711128 0.0000000 0.0000000 0.0000000 -1.3711128 0.0000000 0.0000000 0.0000000 -1.4961258 4 Cl -1.3711128 0.0000000 0.0000000 0.0000000 -1.3711128 0.0000000 0.0000000 0.0000000 -1.4961258 5 La 4.3604220 0.0000000 0.0000000 0.0000000 4.3604220 0.0000000 0.0000000 0.0000000 3.7209208 6 La 4.3604220 0.0000000 0.0000000 0.0000000 4.3604220 0.0000000 0.0000000 0.0000000 3.7209208 ---------------------------------------------------------------------------- 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 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 12 12 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: 0.86, Number of G-points: 303, Lambda: 0.19 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/112) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 112 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 3.464 ( -0.000 0.000 -0.000) 0.000 3.464 ( -0.000 0.000 0.000) 0.000 3.587 ( 0.000 0.000 0.000) 0.000 3.587 ( 0.000 -0.000 0.000) 0.000 4.592 ( -0.000 0.000 0.000) 0.000 5.019 ( 0.000 0.000 0.000) 0.000 5.019 ( -0.000 0.000 -0.000) 0.000 5.481 ( 0.000 0.000 0.000) 0.000 6.234 ( 0.000 -0.000 -0.000) 0.000 9.213 ( 0.000 0.000 -0.000) 0.000 9.213 ( 0.000 0.000 0.000) 0.000 9.660 ( 0.000 0.000 0.000) 0.000 12.735 ( 0.000 -0.000 -0.000) 0.000 12.735 ( -0.000 0.000 0.000) 0.000 13.825 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/112) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.471 ( 24.254 0.000 0.000) 24.254 0.657 ( 31.636 0.000 0.000) 31.636 1.030 ( 49.050 0.000 0.000) 49.050 3.492 ( 2.699 0.000 0.000) 2.699 3.578 ( -0.830 0.000 0.000) 0.830 3.754 ( 15.402 0.000 0.000) 15.402 4.287 ( -4.763 0.000 0.000) 4.763 4.562 ( -2.634 0.000 0.000) 2.634 4.991 ( -2.760 0.000 0.000) 2.760 5.041 ( 2.020 0.000 0.000) 2.020 5.494 ( 0.980 0.000 0.000) 0.980 6.184 ( -4.667 0.000 0.000) 4.667 9.278 ( 6.343 0.000 0.000) 6.343 9.655 ( -0.345 0.000 0.000) 0.345 12.615 ( -11.429 0.000 0.000) 11.429 12.682 ( -5.125 0.000 0.000) 5.125 13.860 ( 3.224 0.000 0.000) 3.224 14.372 ( -0.452 0.000 0.000) 0.452 ======================= Grid point 2 (3/112) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.999 ( 27.161 0.000 0.000) 27.161 1.286 ( 29.584 0.000 0.000) 29.584 1.979 ( 42.896 0.000 0.000) 42.896 3.552 ( -1.811 0.000 0.000) 1.811 3.571 ( 4.900 0.000 0.000) 4.900 4.141 ( 19.109 0.000 0.000) 19.109 4.169 ( -6.162 0.000 0.000) 6.162 4.512 ( -0.384 0.000 0.000) 0.384 4.907 ( -5.374 0.000 0.000) 5.374 5.097 ( 3.414 0.000 0.000) 3.414 5.504 ( -0.356 0.000 0.000) 0.356 6.059 ( -6.948 0.000 0.000) 6.948 9.470 ( 12.241 0.000 0.000) 12.241 9.652 ( 0.221 0.000 0.000) 0.221 12.284 ( -20.417 0.000 0.000) 20.417 12.526 ( -10.047 0.000 0.000) 10.047 13.945 ( 4.754 0.000 0.000) 4.754 14.354 ( -1.382 0.000 0.000) 1.382 ======================= Grid point 3 (4/112) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.572 ( 28.473 0.000 0.000) 28.473 1.861 ( 26.403 0.000 0.000) 26.403 2.749 ( 31.407 0.000 0.000) 31.407 3.502 ( -3.145 0.000 0.000) 3.145 3.688 ( 6.449 0.000 0.000) 6.449 4.052 ( -5.115 0.000 0.000) 5.115 4.291 ( -3.004 0.000 0.000) 3.004 4.728 ( 18.162 0.000 0.000) 18.162 4.773 ( -7.661 0.000 0.000) 7.661 5.194 ( 6.876 0.000 0.000) 6.876 5.473 ( -2.550 0.000 0.000) 2.550 5.926 ( -5.435 0.000 0.000) 5.435 9.676 ( 2.463 0.000 0.000) 2.463 9.773 ( 17.202 0.000 0.000) 17.202 11.805 ( -25.622 0.000 0.000) 25.622 12.274 ( -14.542 0.000 0.000) 14.542 14.041 ( 4.253 0.000 0.000) 4.253 14.315 ( -2.446 0.000 0.000) 2.446 ======================= Grid point 4 (5/112) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.152 ( 27.913 0.000 0.000) 27.913 2.361 ( 22.293 0.000 0.000) 22.293 3.241 ( 16.556 0.000 0.000) 16.556 3.418 ( -5.140 0.000 0.000) 5.140 3.832 ( 7.607 0.000 0.000) 7.607 3.946 ( -5.742 0.000 0.000) 5.742 4.186 ( -6.278 0.000 0.000) 6.278 4.598 ( -9.364 0.000 0.000) 9.364 5.016 ( 9.017 0.000 0.000) 9.017 5.416 ( -2.804 0.000 0.000) 2.804 5.416 ( 14.236 0.000 0.000) 14.236 5.853 ( -1.541 0.000 0.000) 1.541 9.767 ( 6.769 0.000 0.000) 6.769 10.164 ( 20.755 0.000 0.000) 20.755 11.263 ( -26.701 0.000 0.000) 26.701 11.936 ( -18.350 0.000 0.000) 18.350 14.112 ( 2.606 0.000 0.000) 2.606 14.259 ( -2.805 0.000 0.000) 2.805 ======================= Grid point 5 (6/112) ======================= q-point: ( 0.42 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.701 ( 25.305 0.000 0.000) 25.305 2.769 ( 17.464 0.000 0.000) 17.464 3.284 ( -8.182 0.000 0.000) 8.182 3.410 ( -1.828 0.000 0.000) 1.828 3.840 ( -2.063 0.000 0.000) 2.063 4.000 ( 8.748 0.000 0.000) 8.748 4.047 ( -7.146 0.000 0.000) 7.146 4.396 ( -10.139 0.000 0.000) 10.139 5.152 ( 5.427 0.000 0.000) 5.427 5.350 ( -3.846 0.000 0.000) 3.846 5.691 ( 10.965 0.000 0.000) 10.965 5.854 ( 0.806 0.000 0.000) 0.806 9.965 ( 12.740 0.000 0.000) 12.740 10.611 ( 22.599 0.000 0.000) 22.599 10.737 ( -24.165 0.000 0.000) 24.165 11.529 ( -21.170 0.000 0.000) 21.170 14.150 ( 1.280 0.000 0.000) 1.280 14.207 ( -2.148 0.000 0.000) 2.148 ======================= Grid point 6 (7/112) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.075 ( -12.458 0.000 0.000) 12.458 3.075 ( 12.458 0.000 0.000) 12.458 3.166 ( -19.186 0.000 0.000) 19.186 3.166 ( 19.186 0.000 0.000) 19.186 3.904 ( -6.353 0.000 0.000) 6.353 3.904 ( 6.353 0.000 0.000) 6.353 4.190 ( -9.803 0.000 0.000) 9.803 4.190 ( 9.803 0.000 0.000) 9.803 5.258 ( -4.992 0.000 0.000) 4.992 5.258 ( 4.992 0.000 0.000) 4.992 5.838 ( -3.418 0.000 0.000) 3.418 5.838 ( 3.418 0.000 0.000) 3.418 10.291 ( -19.064 0.000 0.000) 19.064 10.291 ( 19.064 0.000 0.000) 19.064 11.078 ( -22.682 0.000 0.000) 22.682 11.078 ( 22.682 0.000 0.000) 22.682 14.173 ( -1.241 0.000 0.000) 1.241 14.173 ( 1.241 0.000 0.000) 1.241 ======================= Grid point 14 (8/112) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.667 ( 17.140 17.140 0.000) 24.240 0.824 ( 19.876 19.876 0.000) 28.109 1.490 ( 34.159 34.159 0.000) 48.309 3.416 ( -2.068 -2.068 0.000) 2.925 3.694 ( 4.675 4.675 0.000) 6.611 3.797 ( 9.815 9.815 0.000) 13.880 4.354 ( 0.705 0.705 0.000) 0.997 4.516 ( -4.144 -4.144 0.000) 5.860 4.994 ( -0.769 -0.769 0.000) 1.088 5.047 ( 1.303 1.303 0.000) 1.843 5.507 ( 1.003 1.003 0.000) 1.418 6.143 ( -3.826 -3.826 0.000) 5.411 9.109 ( -3.868 -3.868 0.000) 5.471 9.690 ( 0.372 0.372 0.000) 0.527 12.540 ( -9.528 -9.528 0.000) 13.475 12.563 ( -8.929 -8.929 0.000) 12.627 13.916 ( 4.993 4.993 0.000) 7.062 14.479 ( 4.864 4.864 0.000) 6.878 ======================= Grid point 15 (9/112) ======================= q-point: ( 0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.104 ( 24.481 10.240 0.000) 26.536 1.341 ( 27.693 7.397 0.000) 28.664 2.226 ( 35.525 20.926 0.000) 41.230 3.434 ( 3.026 -8.462 0.000) 8.986 3.692 ( -1.905 12.134 0.000) 12.283 4.155 ( 18.085 2.085 0.000) 18.205 4.301 ( -4.477 7.808 0.000) 9.000 4.428 ( -1.691 -7.308 0.000) 7.501 4.948 ( -3.345 2.932 0.000) 4.448 5.098 ( 3.310 0.242 0.000) 3.319 5.516 ( -0.497 1.037 0.000) 1.150 6.042 ( -5.509 -1.517 0.000) 5.714 9.189 ( 10.005 -17.358 0.000) 20.035 9.682 ( -0.523 -0.668 0.000) 0.848 12.204 ( -20.823 -7.727 0.000) 22.211 12.368 ( -11.811 -14.465 0.000) 18.675 14.042 ( 6.781 8.453 0.000) 10.837 14.528 ( 0.458 12.854 0.000) 12.862 ======================= Grid point 16 (10/112) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.637 ( 27.061 6.569 0.000) 27.847 1.900 ( 26.272 4.306 0.000) 26.622 2.881 ( 27.259 11.937 0.000) 29.758 3.518 ( 4.769 -11.187 0.000) 12.161 3.635 ( -3.678 11.962 0.000) 12.514 4.203 ( -6.639 -7.748 0.000) 10.203 4.210 ( -3.964 9.912 0.000) 10.675 4.687 ( 16.651 -0.659 0.000) 16.664 4.875 ( -1.843 6.072 0.000) 6.346 5.188 ( 6.257 -0.473 0.000) 6.275 5.484 ( -2.341 1.190 0.000) 2.626 5.937 ( -4.416 1.011 0.000) 4.530 9.464 ( 15.633 -19.613 0.000) 25.081 9.695 ( 2.793 -4.646 0.000) 5.421 11.723 ( -25.495 -8.023 0.000) 26.727 12.078 ( -16.389 -17.600 0.000) 24.049 14.176 ( 5.991 11.763 0.000) 13.201 14.514 ( -1.562 16.545 0.000) 16.618 ======================= Grid point 17 (11/112) ======================= q-point: ( 0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.193 ( 26.801 4.162 0.000) 27.123 2.401 ( 22.443 3.883 0.000) 22.777 3.309 ( 14.368 6.133 0.000) 15.622 3.538 ( -5.987 10.780 0.000) 12.331 3.608 ( 3.069 -12.302 0.000) 12.679 4.049 ( -7.839 -10.739 0.000) 13.296 4.152 ( -1.157 10.797 0.000) 10.858 4.703 ( -6.739 7.758 0.000) 10.277 5.039 ( 8.712 2.283 0.000) 9.006 5.399 ( 14.153 -1.535 0.000) 14.236 5.435 ( -2.369 2.013 0.000) 3.108 5.872 ( -1.665 1.834 0.000) 2.477 9.714 ( 8.019 -5.476 0.000) 9.710 9.907 ( 18.697 -21.783 0.000) 28.707 11.187 ( -26.266 -7.426 0.000) 27.295 11.704 ( -19.931 -20.693 0.000) 28.731 14.279 ( 4.041 14.580 0.000) 15.129 14.472 ( -2.360 18.329 0.000) 18.480 ======================= Grid point 18 (12/112) ======================= q-point: ( 0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.717 ( 23.858 1.866 0.000) 23.931 2.812 ( 17.536 3.960 0.000) 17.978 3.386 ( -8.889 8.914 0.000) 12.589 3.449 ( -3.429 3.521 0.000) 4.915 3.633 ( 2.678 -12.097 0.000) 12.390 3.892 ( -7.434 -11.038 0.000) 13.308 4.196 ( 5.677 11.531 0.000) 12.853 4.541 ( -8.793 10.250 0.000) 13.505 5.171 ( 5.384 1.885 0.000) 5.704 5.374 ( -3.910 2.324 0.000) 4.548 5.678 ( 11.329 -1.119 0.000) 11.384 5.864 ( 0.152 0.997 0.000) 1.009 9.914 ( 12.444 -4.882 0.000) 13.368 10.338 ( 22.372 -24.153 0.000) 32.922 10.670 ( -23.702 -6.474 0.000) 24.570 11.270 ( -22.180 -23.075 0.000) 32.006 14.343 ( 2.363 16.869 0.000) 17.034 14.424 ( -2.179 18.933 0.000) 19.058 ======================= Grid point 19 (13/112) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.076 ( -0.498 0.856 0.000) 0.991 3.076 ( 0.498 0.856 0.000) 0.991 3.243 ( -5.854 5.958 0.000) 8.353 3.243 ( 5.854 5.958 0.000) 8.353 3.747 ( -6.719 -10.003 0.000) 12.050 3.747 ( 6.719 -10.003 0.000) 12.050 4.355 ( -9.006 11.251 0.000) 14.412 4.355 ( 9.006 11.251 0.000) 14.412 5.278 ( -5.167 2.014 0.000) 5.546 5.278 ( 5.167 2.014 0.000) 5.546 5.835 ( -3.996 -0.219 0.000) 4.002 5.835 ( 3.996 -0.219 0.000) 4.002 10.233 ( -18.695 -5.612 0.000) 19.519 10.233 ( 18.695 -5.612 0.000) 19.519 10.806 ( -23.001 -24.234 0.000) 33.412 10.806 ( 23.001 -24.234 0.000) 33.412 14.384 ( -1.829 18.413 0.000) 18.504 14.384 ( 1.829 18.413 0.000) 18.504 ======================= Grid point 28 (14/112) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.408 ( 18.808 18.808 0.000) 26.599 1.618 ( 18.741 18.741 0.000) 26.503 2.716 ( 24.946 24.946 0.000) 35.279 3.322 ( -2.286 -2.286 0.000) 3.233 3.900 ( 4.411 4.411 0.000) 6.238 4.238 ( -8.874 -8.874 0.000) 12.549 4.328 ( 15.192 15.192 0.000) 21.485 4.388 ( 0.692 0.692 0.000) 0.978 4.987 ( 0.404 0.404 0.000) 0.571 5.120 ( 2.179 2.179 0.000) 3.082 5.533 ( 0.169 0.169 0.000) 0.239 6.005 ( -1.932 -1.932 0.000) 2.732 8.970 ( -2.666 -2.666 0.000) 3.770 9.636 ( -2.988 -2.988 0.000) 4.225 11.957 ( -18.799 -18.799 0.000) 26.586 11.998 ( -18.056 -18.056 0.000) 25.535 14.247 ( 10.754 10.754 0.000) 15.208 14.754 ( 8.255 8.255 0.000) 11.674 ======================= Grid point 29 (15/112) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.845 ( 23.162 13.497 0.000) 26.807 2.056 ( 22.931 11.139 0.000) 25.493 3.180 ( 18.485 15.548 0.000) 24.155 3.329 ( 3.073 -6.344 0.000) 7.049 3.900 ( -2.693 9.223 0.000) 9.608 4.023 ( -11.088 -7.165 0.000) 13.202 4.362 ( -2.179 4.620 0.000) 5.108 4.734 ( 19.142 6.195 0.000) 20.119 4.978 ( 0.074 3.513 0.000) 3.514 5.185 ( 4.414 0.495 0.000) 4.442 5.521 ( -0.981 2.280 0.000) 2.482 5.964 ( -2.100 1.514 0.000) 2.589 9.063 ( 10.602 -16.213 0.000) 19.372 9.588 ( -1.060 -5.520 0.000) 5.621 11.476 ( -25.297 -16.319 0.000) 30.104 11.630 ( -19.899 -24.359 0.000) 31.453 14.458 ( 9.516 14.672 0.000) 17.487 14.866 ( 3.008 15.803 0.000) 16.087 ======================= Grid point 30 (16/112) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 296 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.329 ( 23.614 9.143 0.000) 25.322 2.518 ( 21.472 7.520 0.000) 22.751 3.357 ( 3.234 -7.258 0.000) 7.946 3.502 ( 8.146 7.274 0.000) 10.921 3.784 ( -11.074 3.214 0.000) 11.531 3.829 ( -5.027 -1.702 0.000) 5.308 4.338 ( 0.770 7.484 0.000) 7.523 4.858 ( -3.448 7.066 0.000) 7.863 5.115 ( 7.755 5.157 0.000) 9.313 5.363 ( 14.105 -1.656 0.000) 14.202 5.499 ( -1.439 4.085 0.000) 4.331 5.922 ( -1.771 2.840 0.000) 3.347 9.358 ( 17.369 -25.178 0.000) 30.588 9.615 ( 4.212 -7.381 0.000) 8.498 10.957 ( -24.911 -15.312 0.000) 29.241 11.184 ( -23.304 -27.879 0.000) 36.336 14.628 ( 7.036 18.089 0.000) 19.409 14.892 ( -0.088 20.521 0.000) 20.521 ======================= Grid point 31 (17/112) ======================= q-point: ( 0.42 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.788 ( 20.571 5.093 0.000) 21.192 2.916 ( 17.066 5.906 0.000) 18.059 3.383 ( -2.266 -9.411 0.000) 9.680 3.544 ( -12.020 0.180 0.000) 12.021 3.573 ( 1.080 5.683 0.000) 5.784 3.728 ( -5.047 0.850 0.000) 5.118 4.416 ( 6.624 9.959 0.000) 11.961 4.745 ( -7.107 9.230 0.000) 11.649 5.231 ( 5.063 3.913 0.000) 6.399 5.444 ( -4.125 4.397 0.000) 6.029 5.655 ( 12.252 -0.727 0.000) 12.273 5.895 ( -1.311 2.021 0.000) 2.409 9.748 ( 19.224 -29.104 0.000) 34.880 9.775 ( 12.650 -10.062 0.000) 16.164 10.473 ( -22.070 -12.911 0.000) 25.569 10.692 ( -24.345 -31.093 0.000) 39.490 14.747 ( 4.645 20.849 0.000) 21.360 14.872 ( -1.749 22.625 0.000) 22.692 ======================= Grid point 32 (18/112) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.118 ( -6.759 3.143 0.000) 7.454 3.118 ( 6.759 3.143 0.000) 7.454 3.316 ( -6.271 -1.359 0.000) 6.417 3.316 ( 6.271 -1.359 0.000) 6.417 3.629 ( -4.257 1.032 0.000) 4.380 3.629 ( 4.257 1.032 0.000) 4.380 4.580 ( -8.604 10.379 0.000) 13.481 4.580 ( 8.604 10.379 0.000) 13.481 5.340 ( -5.564 3.943 0.000) 6.820 5.340 ( 5.564 3.943 0.000) 6.820 5.835 ( -5.366 0.467 0.000) 5.387 5.835 ( 5.366 0.467 0.000) 5.387 10.065 ( -17.473 -10.702 0.000) 20.490 10.065 ( 17.473 -10.702 0.000) 20.490 10.203 ( -23.090 -32.087 0.000) 39.532 10.203 ( 23.090 -32.087 0.000) 39.532 14.824 ( -2.967 22.556 0.000) 22.751 14.824 ( 2.967 22.556 0.000) 22.751 ======================= Grid point 42 (19/112) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.173 ( 18.062 18.062 0.000) 25.544 2.347 ( 16.704 16.704 0.000) 23.623 3.237 ( -1.818 -1.818 0.000) 2.571 3.487 ( 12.268 12.268 0.000) 17.349 3.784 ( -9.942 -9.942 0.000) 14.061 4.069 ( 0.993 0.993 0.000) 1.404 4.417 ( 1.732 1.732 0.000) 2.449 4.970 ( 15.392 15.392 0.000) 21.767 5.014 ( 0.902 0.902 0.000) 1.276 5.214 ( 2.288 2.288 0.000) 3.236 5.567 ( 1.947 1.947 0.000) 2.753 5.987 ( 0.442 0.442 0.000) 0.625 8.863 ( -3.145 -3.145 0.000) 4.448 9.491 ( -3.323 -3.323 0.000) 4.700 11.037 ( -25.349 -25.349 0.000) 35.849 11.151 ( -22.540 -22.540 0.000) 31.876 14.746 ( 13.031 13.031 0.000) 18.429 15.126 ( 9.470 9.470 0.000) 13.392 ======================= Grid point 43 (20/112) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.558 ( 18.814 12.729 0.000) 22.715 2.709 ( 17.711 10.909 0.000) 20.801 3.230 ( 0.657 -4.093 0.000) 4.146 3.591 ( -8.718 -9.405 0.000) 12.824 3.659 ( 4.248 6.293 0.000) 7.593 4.011 ( -5.677 6.074 0.000) 8.314 4.475 ( 4.606 6.460 0.000) 7.934 4.990 ( -2.136 5.618 0.000) 6.011 5.236 ( 4.219 5.293 0.000) 6.768 5.363 ( 16.084 3.554 0.000) 16.472 5.589 ( -0.265 4.166 0.000) 4.174 5.979 ( -1.131 2.408 0.000) 2.661 8.918 ( 7.958 -16.393 0.000) 18.222 9.473 ( 1.926 -6.260 0.000) 6.549 10.518 ( -24.521 -26.947 0.000) 36.434 10.667 ( -24.594 -21.927 0.000) 32.950 14.982 ( 9.925 15.952 0.000) 18.788 15.259 ( 3.869 14.799 0.000) 15.296 ======================= Grid point 44 (21/112) ======================= q-point: ( 0.42 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.916 ( 15.439 6.793 0.000) 16.867 3.038 ( 13.698 4.933 0.000) 14.559 3.243 ( -0.113 -2.899 0.000) 2.901 3.428 ( -7.363 -5.893 0.000) 9.431 3.687 ( -0.004 4.712 0.000) 4.712 3.868 ( -7.711 6.899 0.000) 10.347 4.609 ( 7.979 9.009 0.000) 12.034 4.916 ( -5.272 7.660 0.000) 9.299 5.315 ( 4.570 3.563 0.000) 5.795 5.541 ( -4.394 4.532 0.000) 6.313 5.672 ( 12.634 3.046 0.000) 12.996 5.946 ( -2.222 2.999 0.000) 3.733 9.169 ( 16.170 -24.701 0.000) 29.523 9.576 ( 8.169 -10.316 0.000) 13.158 10.036 ( -23.163 -29.339 0.000) 37.380 10.177 ( -21.892 -18.146 0.000) 28.435 15.151 ( 6.628 18.021 0.000) 19.201 15.294 ( -0.256 17.922 0.000) 17.924 ======================= Grid point 45 (22/112) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.157 ( -6.999 -2.256 0.000) 7.354 3.157 ( 6.999 -2.256 0.000) 7.354 3.276 ( -7.677 2.760 0.000) 8.158 3.276 ( 7.677 2.760 0.000) 8.158 3.728 ( -4.907 5.696 0.000) 7.519 3.728 ( 4.907 5.696 0.000) 7.519 4.778 ( -7.968 9.050 0.000) 12.058 4.778 ( 7.968 9.050 0.000) 12.058 5.427 ( -6.073 3.986 0.000) 7.265 5.427 ( 6.073 3.986 0.000) 7.265 5.865 ( -6.326 2.754 0.000) 6.900 5.865 ( 6.326 2.754 0.000) 6.900 9.565 ( -21.999 -28.704 0.000) 36.165 9.565 ( 21.999 -28.704 0.000) 36.165 9.807 ( -14.427 -14.392 0.000) 20.378 9.807 ( 14.427 -14.392 0.000) 20.378 15.255 ( -3.513 18.852 0.000) 19.176 15.255 ( 3.513 18.852 0.000) 19.176 ======================= Grid point 56 (23/112) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.824 ( 12.447 12.447 0.000) 17.602 2.938 ( 10.119 10.119 0.000) 14.311 3.201 ( 1.763 1.763 0.000) 2.493 3.435 ( -5.461 -5.461 0.000) 7.723 3.740 ( 1.762 1.762 0.000) 2.492 4.045 ( -2.270 -2.270 0.000) 3.210 4.620 ( 7.846 7.846 0.000) 11.096 5.074 ( 2.262 2.262 0.000) 3.199 5.287 ( 1.491 1.491 0.000) 2.108 5.549 ( 12.203 12.203 0.000) 17.258 5.644 ( 0.657 0.657 0.000) 0.929 6.014 ( 0.975 0.975 0.000) 1.379 8.715 ( -3.288 -3.288 0.000) 4.650 9.376 ( -2.884 -2.884 0.000) 4.078 9.970 ( -25.411 -25.411 0.000) 35.936 10.216 ( -22.294 -22.294 0.000) 31.529 15.270 ( 11.994 11.994 0.000) 16.962 15.492 ( 7.962 7.962 0.000) 11.260 ======================= Grid point 57 (24/112) ======================= q-point: ( 0.42 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.025 ( 6.225 2.885 0.000) 6.861 3.062 ( 2.439 -1.268 0.000) 2.749 3.315 ( 7.579 8.170 0.000) 11.144 3.381 ( 0.318 2.049 0.000) 2.073 3.754 ( 0.582 1.819 0.000) 1.910 3.947 ( -6.594 0.754 0.000) 6.637 4.792 ( 8.651 8.993 0.000) 12.479 5.068 ( -3.053 7.345 0.000) 7.955 5.349 ( 4.933 -0.360 0.000) 4.946 5.603 ( -4.619 0.854 0.000) 4.698 5.789 ( 10.308 7.828 0.000) 12.943 6.015 ( -1.135 3.480 0.000) 3.661 8.779 ( 9.226 -12.712 0.000) 15.707 9.369 ( 2.577 -9.420 0.000) 9.766 9.486 ( -22.112 -23.534 0.000) 32.292 9.787 ( -18.433 -19.623 0.000) 26.923 15.470 ( 7.597 12.984 0.000) 15.044 15.592 ( 1.992 11.052 0.000) 11.230 ======================= Grid point 58 (25/112) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.082 ( -0.307 -3.340 0.000) 3.354 3.082 ( 0.307 -3.340 0.000) 3.354 3.405 ( -0.241 7.895 0.000) 7.899 3.405 ( 0.241 7.895 0.000) 7.899 3.811 ( -5.520 2.116 0.000) 5.911 3.811 ( 5.520 2.116 0.000) 5.911 4.959 ( -7.194 8.815 0.000) 11.378 4.959 ( 7.194 8.815 0.000) 11.378 5.477 ( -6.930 0.392 0.000) 6.941 5.477 ( 6.930 0.392 0.000) 6.941 5.952 ( -5.386 5.375 0.000) 7.609 5.952 ( 5.386 5.375 0.000) 7.609 9.068 ( -18.130 -19.203 0.000) 26.409 9.068 ( 18.130 -19.203 0.000) 26.409 9.494 ( -9.994 -15.555 0.000) 18.489 9.494 ( 9.994 -15.555 0.000) 18.489 15.580 ( -3.041 12.724 0.000) 13.082 15.580 ( 3.041 12.724 0.000) 13.082 ======================= Grid point 70 (26/112) ======================= q-point: ( 0.42 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.040 ( -0.673 -0.673 0.000) 0.952 3.041 ( -0.357 -0.357 0.000) 0.505 3.480 ( 5.883 5.883 0.000) 8.320 3.490 ( 7.542 7.542 0.000) 10.666 3.772 ( 0.535 0.535 0.000) 0.756 3.910 ( -3.853 -3.853 0.000) 5.450 4.976 ( 8.841 8.841 0.000) 12.503 5.202 ( 3.577 3.577 0.000) 5.059 5.327 ( 0.537 0.537 0.000) 0.759 5.565 ( -4.383 -4.383 0.000) 6.199 5.952 ( 7.144 7.144 0.000) 10.103 6.071 ( 1.476 1.476 0.000) 2.087 8.659 ( 0.867 0.867 0.000) 1.226 9.078 ( -16.636 -16.636 0.000) 23.527 9.216 ( -4.820 -4.820 0.000) 6.816 9.413 ( -15.498 -15.498 0.000) 21.918 15.680 ( 7.436 7.436 0.000) 10.516 15.748 ( 4.343 4.343 0.000) 6.143 ======================= Grid point 71 (27/112) ======================= q-point: (-0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.034 ( -0.099 -1.366 0.000) 1.369 3.034 ( 0.099 -1.366 0.000) 1.369 3.564 ( -1.101 7.030 0.000) 7.115 3.564 ( 1.101 7.030 0.000) 7.115 3.816 ( -4.281 -1.328 0.000) 4.482 3.816 ( 4.281 -1.328 0.000) 4.482 5.141 ( -6.814 8.896 0.000) 11.206 5.141 ( 6.814 8.896 0.000) 11.206 5.439 ( -7.366 -4.027 0.000) 8.395 5.439 ( 7.366 -4.027 0.000) 8.395 6.058 ( -2.955 4.292 0.000) 5.211 6.058 ( 2.955 4.292 0.000) 5.211 8.792 ( -11.101 -7.906 0.000) 13.629 8.792 ( 11.101 -7.906 0.000) 13.629 9.204 ( -4.448 -11.673 0.000) 12.492 9.204 ( 4.448 -11.673 0.000) 12.492 15.774 ( -1.739 6.273 0.000) 6.510 15.774 ( 1.739 6.273 0.000) 6.510 ======================= Grid point 90 (28/112) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.021 ( 0.000 0.000 0.000) 0.000 3.021 ( 0.000 0.000 0.000) 0.000 3.654 ( 0.000 0.000 0.000) 0.000 3.654 ( 0.000 0.000 0.000) 0.000 3.787 ( -0.000 -0.000 0.000) 0.000 3.787 ( 0.000 0.000 0.000) 0.000 5.294 ( 0.000 0.000 0.000) 0.000 5.294 ( 0.000 0.000 0.000) 0.000 5.337 ( -0.000 -0.000 0.000) 0.000 5.337 ( 0.000 0.000 0.000) 0.000 6.105 ( 0.000 0.000 0.000) 0.000 6.105 ( 0.000 0.000 0.000) 0.000 8.719 ( 0.000 0.000 0.000) 0.000 8.719 ( 0.000 0.000 0.000) 0.000 9.072 ( 0.000 0.000 0.000) 0.000 9.072 ( 0.000 0.000 0.000) 0.000 15.838 ( 0.000 0.000 0.000) 0.000 15.838 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 169 (29/112) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.500 ( 0.000 0.000 22.922) 22.922 0.500 ( 0.000 0.000 22.922) 22.922 0.879 ( 0.000 0.000 41.009) 41.009 3.325 ( 0.000 0.000 -9.120) 9.120 3.325 ( 0.000 -0.000 -9.120) 9.120 3.692 ( 0.000 0.000 6.003) 6.003 3.692 ( 0.000 -0.000 6.003) 6.003 5.013 ( 0.000 0.000 -0.544) 0.544 5.013 ( -0.000 -0.000 -0.544) 0.544 5.318 ( -0.000 0.000 -15.060) 15.060 6.110 ( -0.000 0.000 -6.470) 6.470 6.705 ( 0.000 0.000 11.838) 11.838 9.213 ( 0.000 0.000 -0.015) 0.015 9.213 ( -0.000 -0.000 -0.015) 0.015 9.660 ( -0.000 -0.000 0.026) 0.026 12.733 ( 0.000 0.000 -0.166) 0.166 12.733 ( 0.000 0.000 -0.166) 0.166 15.967 ( 0.000 0.000 0.212) 0.212 ======================= Grid point 170 (30/112) ======================= q-point: ( 0.08 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.679 ( 13.701 0.000 18.366) 22.913 0.823 ( 24.979 0.000 13.653) 28.467 1.322 ( 36.429 0.000 22.882) 43.019 3.349 ( 2.192 0.000 -8.912) 9.177 3.557 ( 14.662 0.000 -19.458) 24.364 3.689 ( -0.224 0.000 5.890) 5.894 3.874 ( 13.045 0.000 -1.499) 13.131 4.838 ( -15.678 0.000 -0.926) 15.706 4.985 ( -2.751 0.000 -0.535) 2.802 5.222 ( -4.939 0.000 -2.600) 5.582 5.754 ( -14.459 0.000 24.728) 28.645 6.195 ( -7.280 0.000 3.455) 8.058 9.278 ( 6.332 0.000 -0.026) 6.332 9.654 ( -0.252 0.000 -0.132) 0.284 11.528 ( 94.414 0.000 -79.164) 123.211 12.680 ( -5.120 0.000 -0.161) 5.123 12.756 ( 5.881 0.000 -4.536) 7.427 15.395 ( -38.516 0.000 22.054) 44.383 ======================= Grid point 171 (31/112) ======================= q-point: ( 0.17 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.048 ( 21.881 0.000 6.538) 22.837 1.372 ( 27.319 0.000 7.645) 28.369 2.121 ( 38.495 0.000 11.146) 40.076 3.405 ( 2.936 0.000 -7.903) 8.430 3.688 ( 0.353 0.000 5.168) 5.180 3.781 ( 5.483 0.000 -22.459) 23.119 4.158 ( 13.500 0.000 -0.513) 13.510 4.598 ( -4.213 0.000 1.403) 4.441 4.902 ( -5.357 0.000 -0.510) 5.382 5.176 ( -0.215 0.000 1.091) 1.111 5.635 ( -2.178 0.000 13.316) 13.493 6.060 ( -6.690 0.000 0.217) 6.693 9.469 ( 12.225 0.000 -0.052) 12.225 9.652 ( 0.295 0.000 0.022) 0.296 12.199 ( -7.540 0.000 -8.752) 11.552 12.525 ( -10.039 0.000 -0.148) 10.040 13.261 ( 32.623 0.000 -36.913) 49.263 14.747 ( -23.387 0.000 16.345) 28.533 ======================= Grid point 172 (32/112) ======================= q-point: ( 0.25 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.545 ( 25.982 0.000 -1.012) 26.001 1.913 ( 25.188 0.000 4.741) 25.630 2.820 ( 28.454 0.000 5.013) 28.893 3.444 ( 0.230 0.000 -4.661) 4.667 3.721 ( 3.368 0.000 2.403) 4.138 3.813 ( -0.977 0.000 -18.454) 18.480 4.253 ( -2.829 0.000 -3.113) 4.206 4.757 ( 14.909 0.000 1.794) 15.017 4.768 ( -7.644 0.000 -0.476) 7.659 5.223 ( 5.985 0.000 1.166) 6.098 5.598 ( -1.715 0.000 10.514) 10.653 5.931 ( -5.383 0.000 0.543) 5.410 9.677 ( 2.491 0.000 0.104) 2.493 9.772 ( 17.187 0.000 -0.082) 17.187 11.840 ( -23.753 0.000 3.391) 23.994 12.272 ( -14.534 0.000 -0.132) 14.534 13.756 ( 16.407 0.000 -21.789) 27.276 14.414 ( -10.518 0.000 5.462) 11.851 ======================= Grid point 173 (33/112) ======================= q-point: ( 0.33 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.089 ( 26.695 0.000 -4.808) 27.124 2.393 ( 21.477 0.000 2.916) 21.674 3.251 ( 13.389 0.000 -0.463) 13.397 3.405 ( -3.959 0.000 -1.245) 4.150 3.770 ( -2.813 0.000 -14.396) 14.668 3.828 ( 6.800 0.000 -0.370) 6.810 4.150 ( -6.691 0.000 -3.182) 7.410 4.592 ( -9.368 0.000 -0.459) 9.379 5.007 ( 9.259 0.000 0.501) 9.273 5.441 ( 12.761 0.000 3.657) 13.275 5.561 ( -1.414 0.000 9.067) 9.176 5.860 ( -1.170 0.000 0.894) 1.473 9.769 ( 6.815 0.000 0.145) 6.816 10.163 ( 20.747 0.000 -0.103) 20.747 11.305 ( -27.271 0.000 3.851) 27.541 11.934 ( -18.344 0.000 -0.119) 18.345 13.986 ( 7.178 0.000 -11.342) 13.423 14.266 ( -4.892 0.000 0.651) 4.935 ======================= Grid point 174 (34/112) ======================= q-point: ( 0.42 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.619 ( 24.688 0.000 -6.697) 25.580 2.787 ( 16.902 0.000 1.640) 16.982 3.285 ( -7.758 0.000 0.109) 7.759 3.345 ( -5.243 0.000 -6.671) 8.485 3.741 ( 1.744 0.000 -8.146) 8.331 3.989 ( 8.764 0.000 -0.949) 8.816 3.993 ( -8.072 0.000 -4.814) 9.398 4.390 ( -10.210 0.000 -0.521) 10.223 5.176 ( 7.702 0.000 3.387) 8.414 5.455 ( -5.374 0.000 8.281) 9.872 5.728 ( 10.452 0.000 2.566) 10.762 5.874 ( 1.491 0.000 1.951) 2.456 9.969 ( 12.966 0.000 0.370) 12.972 10.610 ( 22.598 0.000 -0.112) 22.598 10.763 ( -24.983 0.000 2.351) 25.093 11.528 ( -21.169 0.000 -0.113) 21.169 14.085 ( 3.183 0.000 -6.144) 6.920 14.189 ( -2.927 0.000 -1.276) 3.193 ======================= Grid point 175 (35/112) ======================= q-point: (-0.50 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.075 ( -19.051 0.000 -7.782) 20.580 3.075 ( 19.051 0.000 -7.782) 20.580 3.083 ( -12.089 0.000 0.788) 12.114 3.083 ( 12.089 0.000 0.788) 12.114 3.839 ( -6.715 0.000 -5.909) 8.945 3.839 ( 6.715 0.000 -5.909) 8.945 4.182 ( -9.951 0.000 -0.735) 9.978 4.182 ( 9.951 0.000 -0.735) 9.978 5.326 ( -6.936 0.000 6.092) 9.232 5.326 ( 6.936 0.000 6.092) 9.232 5.868 ( -3.095 0.000 2.432) 3.936 5.868 ( 3.095 0.000 2.432) 3.936 10.303 ( -19.601 0.000 1.066) 19.630 10.303 ( 19.601 0.000 1.066) 19.630 11.076 ( -22.683 0.000 -0.113) 22.683 11.076 ( 22.683 0.000 -0.113) 22.683 14.137 ( -2.304 0.000 -3.205) 3.947 14.137 ( 2.304 0.000 -3.205) 3.947 ======================= Grid point 183 (36/112) ======================= q-point: ( 0.08 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.821 ( 11.243 11.243 14.816) 21.734 0.956 ( 16.787 16.787 11.214) 26.256 1.684 ( 29.104 29.104 15.665) 44.039 3.338 ( -0.271 -0.271 -6.528) 6.540 3.599 ( 6.167 6.167 -11.412) 14.363 3.848 ( 8.299 8.299 4.009) 12.402 3.948 ( 8.062 8.062 -10.760) 15.677 4.665 ( -11.705 -11.705 -0.348) 16.557 5.036 ( 1.090 1.090 -0.984) 1.829 5.163 ( -3.724 -3.724 0.805) 5.327 5.693 ( -3.311 -3.311 19.002) 19.570 6.142 ( -4.315 -4.315 0.830) 6.158 9.119 ( -3.524 -3.524 0.925) 5.068 9.685 ( 0.240 0.240 -0.449) 0.563 12.167 ( 27.887 27.887 -44.696) 59.608 12.537 ( -9.565 -9.565 -0.255) 13.530 12.971 ( 22.610 22.610 -23.191) 39.500 15.117 ( -21.135 -21.135 20.788) 36.408 ======================= Grid point 184 (37/112) ======================= q-point: ( 0.17 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.142 ( 20.034 9.199 5.191) 22.648 1.423 ( 25.858 6.651 7.170) 27.646 2.338 ( 32.312 18.692 8.755) 38.342 3.370 ( 3.229 -4.942 -5.425) 8.018 3.666 ( -0.049 7.014 -5.003) 8.615 4.003 ( 4.333 12.635 -12.149) 18.056 4.176 ( 11.747 2.180 -1.023) 11.991 4.481 ( -2.240 -9.059 0.987) 9.384 4.982 ( -5.002 5.466 -0.130) 7.410 5.142 ( 1.143 -2.998 0.802) 3.307 5.645 ( -1.806 0.768 12.288) 12.444 6.038 ( -5.485 -1.957 -0.266) 5.829 9.200 ( 9.877 -16.704 0.983) 19.430 9.676 ( -0.514 -0.810 -0.512) 1.088 12.190 ( -15.760 -4.016 -1.237) 16.310 12.358 ( -9.555 -13.514 -0.920) 16.576 13.568 ( 27.052 24.118 -31.776) 48.200 14.730 ( -14.683 -1.060 10.144) 17.878 ======================= Grid point 185 (38/112) ======================= q-point: ( 0.25 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.609 ( 24.839 6.560 -1.253) 25.721 1.953 ( 25.230 4.254 4.675) 26.010 2.932 ( 24.304 10.160 3.230) 26.539 3.456 ( 4.780 -6.668 -5.114) 9.667 3.629 ( -3.099 7.321 -2.227) 8.255 4.025 ( -1.330 10.250 -11.242) 15.271 4.196 ( -4.491 -3.947 -1.417) 6.145 4.697 ( 12.685 -0.984 0.829) 12.750 4.890 ( -1.442 6.578 0.302) 6.741 5.204 ( 6.026 -1.724 0.740) 6.312 5.607 ( -1.922 0.829 10.035) 10.251 5.933 ( -4.465 0.182 -0.289) 4.478 9.474 ( 15.639 -19.417 0.817) 24.945 9.688 ( 2.652 -4.565 -0.591) 5.312 11.763 ( -24.568 -7.982 3.667) 26.091 12.085 ( -16.422 -16.653 0.772) 23.401 13.987 ( 14.528 19.064 -17.116) 29.453 14.523 ( -6.367 9.845 1.202) 11.786 ======================= Grid point 186 (39/112) ======================= q-point: ( 0.33 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.132 ( 25.615 4.448 -4.606) 26.403 2.438 ( 21.809 4.170 3.071) 22.416 3.295 ( 10.766 4.370 -2.607) 11.908 3.535 ( -0.310 5.541 -2.134) 5.946 3.553 ( -1.904 -5.139 -3.532) 6.520 3.977 ( -3.261 -1.730 -5.745) 6.829 4.112 ( -2.577 4.446 -2.378) 5.663 4.686 ( -7.025 7.327 -1.359) 10.242 5.033 ( 8.748 2.607 0.513) 9.143 5.425 ( 13.849 -1.582 3.117) 14.284 5.566 ( -2.126 0.660 8.774) 9.052 5.871 ( -1.203 1.069 0.048) 1.610 9.719 ( 7.690 -5.090 0.377) 9.230 9.903 ( 18.985 -22.111 -0.332) 29.145 11.227 ( -26.878 -7.703 3.611) 28.193 11.707 ( -20.119 -20.265 0.357) 28.558 14.199 ( 6.955 18.049 -8.675) 21.199 14.434 ( -2.954 15.008 -1.898) 15.414 ======================= Grid point 187 (40/112) ======================= q-point: ( 0.42 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.636 ( 22.988 2.096 -6.330) 23.936 2.838 ( 17.084 4.419 1.759) 17.734 3.337 ( -6.536 3.643 -6.027) 9.608 3.432 ( -7.667 8.271 -0.534) 11.291 3.590 ( 4.345 -9.545 -3.750) 11.137 3.862 ( -7.492 -8.903 -2.586) 11.920 4.156 ( 6.370 10.757 -3.327) 12.937 4.516 ( -9.163 9.552 -2.096) 13.401 5.195 ( 7.444 1.864 3.196) 8.313 5.470 ( -5.291 1.466 7.616) 9.389 5.712 ( 10.844 -1.456 2.430) 11.208 5.878 ( 0.947 0.424 1.323) 1.681 9.918 ( 12.626 -4.907 0.348) 13.550 10.336 ( 22.333 -24.160 -0.186) 32.902 10.695 ( -24.407 -6.646 2.231) 25.394 11.271 ( -22.279 -22.923 0.057) 31.965 14.297 ( 3.203 18.314 -4.983) 19.248 14.385 ( -1.987 17.362 -2.556) 17.661 ======================= Grid point 188 (41/112) ======================= q-point: (-0.50 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.020 ( -10.009 -0.525 -5.532) 11.448 3.020 ( 10.009 -0.525 -5.532) 11.448 3.229 ( -7.324 8.482 -0.502) 11.218 3.229 ( 7.324 8.482 -0.502) 11.218 3.710 ( -6.838 -8.607 -3.341) 11.489 3.710 ( 6.838 -8.607 -3.341) 11.489 4.324 ( -9.299 10.416 -2.656) 14.213 4.324 ( 9.299 10.416 -2.656) 14.213 5.342 ( -6.876 1.562 5.646) 9.033 5.342 ( 6.876 1.562 5.646) 9.033 5.861 ( -3.570 -0.609 2.106) 4.189 5.861 ( 3.570 -0.609 2.106) 4.189 10.244 ( -19.180 -5.706 0.977) 20.034 10.244 ( 19.180 -5.706 0.977) 20.034 10.805 ( -23.026 -24.187 -0.071) 33.395 10.805 ( 23.026 -24.187 -0.071) 33.395 14.347 ( -1.937 18.302 -3.307) 18.699 14.347 ( 1.937 18.302 -3.307) 18.699 ======================= Grid point 197 (42/112) ======================= q-point: ( 0.17 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.415 ( 17.033 17.033 1.762) 24.153 1.679 ( 17.850 17.850 5.552) 25.847 2.779 ( 22.313 22.313 4.298) 31.847 3.294 ( -1.484 -1.484 -2.573) 3.320 3.813 ( 3.887 3.887 -8.444) 10.075 4.211 ( 2.177 2.177 -6.127) 6.857 4.276 ( -5.164 -5.164 -1.217) 7.403 4.342 ( 14.739 14.739 1.283) 20.883 5.048 ( -1.748 -1.748 1.926) 3.134 5.100 ( 1.966 1.966 -1.834) 3.331 5.650 ( -0.515 -0.515 10.146) 10.172 5.990 ( -2.501 -2.501 -1.341) 3.783 8.988 ( -2.713 -2.713 1.567) 4.145 9.630 ( -2.884 -2.884 -0.495) 4.109 11.953 ( -18.787 -18.787 -0.322) 26.571 12.049 ( -16.187 -16.187 4.789) 23.387 14.051 ( 20.793 20.793 -18.522) 34.753 14.730 ( 1.227 1.227 -0.660) 1.856 ======================= Grid point 198 (43/112) ======================= q-point: ( 0.25 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.818 ( 21.756 13.622 -1.619) 25.720 2.104 ( 22.396 10.692 4.183) 25.167 3.182 ( 15.476 12.602 -1.237) 19.996 3.307 ( 2.544 -5.419 -2.177) 6.370 3.836 ( -0.192 6.947 -5.339) 8.764 4.047 ( -10.778 -3.176 2.433) 11.497 4.278 ( 0.737 8.661 -5.441) 10.255 4.739 ( 17.430 5.992 0.572) 18.441 5.002 ( -0.479 3.664 1.021) 3.833 5.171 ( 5.108 -0.789 -0.916) 5.249 5.628 ( -1.398 1.077 8.529) 8.710 5.940 ( -2.291 0.567 -2.120) 3.173 9.075 ( 10.153 -16.215 1.025) 19.159 9.585 ( -0.922 -5.311 -0.255) 5.396 11.498 ( -24.521 -18.248 1.437) 30.599 11.667 ( -21.087 -22.409 3.923) 31.019 14.395 ( 13.085 18.864 -7.782) 24.241 14.770 ( 2.207 13.026 -6.375) 14.670 ======================= Grid point 199 (44/112) ======================= q-point: ( 0.33 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.279 ( 22.662 9.953 -3.811) 25.043 2.557 ( 21.167 7.466 3.157) 22.666 3.342 ( 2.574 -7.045 -1.483) 7.646 3.412 ( 4.886 4.358 -8.401) 10.651 3.813 ( -9.143 9.092 2.383) 13.113 3.839 ( -3.026 -2.792 1.234) 4.299 4.288 ( 1.391 8.947 -4.009) 9.902 4.844 ( -3.833 7.753 -1.085) 8.716 5.113 ( 7.413 5.114 0.250) 9.009 5.382 ( 15.104 -2.272 1.926) 15.395 5.594 ( -2.283 2.133 7.135) 7.789 5.903 ( -1.039 2.073 -1.592) 2.813 9.361 ( 16.998 -25.343 0.238) 30.516 9.615 ( 4.364 -7.112 0.000) 8.344 10.983 ( -25.122 -16.638 2.103) 30.205 11.201 ( -24.083 -26.822 1.719) 36.088 14.603 ( 7.653 19.629 -3.333) 21.330 14.805 ( 1.028 19.373 -6.722) 20.531 ======================= Grid point 200 (45/112) ======================= q-point: ( 0.42 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.720 ( 19.778 6.211 -5.167) 21.364 2.946 ( 16.033 5.893 1.727) 17.168 3.332 ( -3.826 -5.826 -4.940) 8.543 3.489 ( 3.543 -0.297 -5.298) 6.381 3.582 ( -10.695 2.538 3.222) 11.455 3.765 ( -6.190 4.510 1.931) 7.898 4.373 ( 6.884 10.202 -3.784) 12.876 4.718 ( -7.785 9.615 -2.430) 12.608 5.252 ( 6.639 3.560 2.484) 7.932 5.515 ( -5.175 2.834 5.595) 8.131 5.679 ( 11.960 -1.353 1.837) 12.176 5.896 ( -0.314 1.521 0.235) 1.571 9.745 ( 19.104 -28.577 -0.279) 34.376 9.780 ( 12.883 -10.604 0.411) 16.691 10.491 ( -22.513 -13.515 1.571) 26.305 10.697 ( -24.742 -30.689 0.497) 39.424 14.722 ( 4.177 21.254 -2.666) 21.824 14.810 ( -0.530 22.051 -5.147) 22.650 ======================= Grid point 201 (46/112) ======================= q-point: (-0.50 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.050 ( -10.242 3.224 -5.733) 12.172 3.050 ( 10.242 3.224 -5.733) 12.172 3.342 ( -9.563 -0.355 1.968) 9.770 3.342 ( 9.563 -0.355 1.968) 9.770 3.619 ( -6.994 2.552 -0.811) 7.489 3.619 ( 6.994 2.552 -0.811) 7.489 4.542 ( -8.960 10.460 -3.325) 14.169 4.542 ( 8.960 10.460 -3.325) 14.169 5.389 ( -6.685 2.972 4.262) 8.467 5.389 ( 6.685 2.972 4.262) 8.467 5.852 ( -4.877 0.006 1.395) 5.072 5.852 ( 4.877 0.006 1.395) 5.072 10.073 ( -17.533 -10.941 0.720) 20.679 10.073 ( 17.533 -10.941 0.720) 20.679 10.204 ( -22.862 -31.955 0.042) 39.291 10.204 ( 22.862 -31.955 0.042) 39.291 14.784 ( -2.035 22.385 -3.573) 22.760 14.784 ( 2.035 22.385 -3.573) 22.760 ======================= Grid point 211 (47/112) ======================= q-point: ( 0.25 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.148 ( 17.975 17.975 -2.012) 25.500 2.386 ( 16.334 16.334 3.418) 23.351 3.235 ( -1.343 -1.343 -0.251) 1.916 3.397 ( 6.590 6.590 -8.485) 12.603 3.831 ( -4.049 -4.049 3.694) 6.815 4.051 ( 1.259 1.259 -0.769) 1.940 4.403 ( 3.038 3.038 -0.751) 4.361 4.975 ( 15.336 15.336 0.416) 21.692 5.034 ( 0.899 0.899 1.819) 2.219 5.187 ( 2.179 2.179 -2.426) 3.921 5.647 ( 0.668 0.668 6.400) 6.470 5.951 ( 0.312 0.312 -3.209) 3.240 8.871 ( -3.476 -3.476 0.687) 4.964 9.492 ( -3.196 -3.196 0.063) 4.520 11.035 ( -25.301 -25.301 -0.183) 35.782 11.203 ( -23.297 -23.297 4.732) 33.285 14.731 ( 13.927 13.927 -2.261) 19.826 15.013 ( 10.012 10.012 -9.193) 16.882 ======================= Grid point 212 (48/112) ======================= q-point: ( 0.33 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.527 ( 18.481 13.775 -2.543) 23.190 2.743 ( 17.695 10.612 2.865) 20.831 3.230 ( 0.355 -3.410 -0.007) 3.429 3.448 ( -0.632 -1.892 -9.881) 10.080 3.740 ( -4.803 -1.383 5.194) 7.208 4.046 ( -2.621 7.514 2.316) 8.288 4.451 ( 3.423 6.994 -1.803) 7.993 4.998 ( -2.870 6.927 0.596) 7.522 5.225 ( 4.324 4.369 -0.834) 6.203 5.369 ( 17.151 3.157 0.577) 17.448 5.643 ( -1.488 2.218 4.115) 4.906 5.952 ( -0.065 2.600 -2.073) 3.326 8.919 ( 7.699 -16.468 0.103) 18.180 9.475 ( 1.924 -6.265 0.156) 6.556 10.518 ( -24.563 -27.174 -0.074) 36.630 10.702 ( -25.392 -22.214 3.120) 33.881 14.970 ( 9.566 15.944 -1.330) 18.641 15.168 ( 5.133 15.206 -7.951) 17.910 ======================= Grid point 213 (49/112) ======================= q-point: ( 0.42 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.879 ( 15.265 8.741 -3.046) 17.852 3.072 ( 13.524 5.704 2.296) 14.856 3.222 ( -1.846 -3.011 -1.758) 3.945 3.411 ( -3.148 -4.798 -2.009) 6.081 3.658 ( -1.386 4.463 0.050) 4.674 3.928 ( -8.353 7.136 3.776) 11.617 4.572 ( 7.910 9.330 -3.138) 12.628 4.904 ( -6.344 8.561 -1.335) 10.739 5.324 ( 5.660 2.794 1.068) 6.402 5.575 ( -5.032 2.590 2.403) 6.148 5.684 ( 12.670 2.659 1.117) 12.994 5.944 ( -1.232 3.201 0.051) 3.430 9.167 ( 16.178 -24.679 -0.112) 29.509 9.578 ( 8.209 -10.414 0.152) 13.261 10.035 ( -23.060 -29.252 -0.111) 37.248 10.196 ( -22.696 -18.522 1.717) 29.345 15.127 ( 5.816 17.798 -2.270) 18.861 15.228 ( 0.935 17.968 -5.854) 18.921 ======================= Grid point 214 (50/112) ======================= q-point: (-0.50 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.125 ( -8.219 2.500 -3.401) 9.240 3.125 ( 8.219 2.500 -3.401) 9.240 3.289 ( -8.330 -0.685 1.823) 8.554 3.289 ( 8.330 -0.685 1.823) 8.554 3.742 ( -8.457 6.349 1.250) 10.649 3.742 ( 8.457 6.349 1.250) 10.649 4.747 ( -8.588 9.588 -2.731) 13.158 4.747 ( 8.588 9.588 -2.731) 13.158 5.452 ( -6.510 2.651 2.023) 7.314 5.452 ( 6.510 2.651 2.023) 7.314 5.875 ( -6.035 2.665 0.991) 6.672 5.875 ( 6.035 2.665 0.991) 6.672 9.565 ( -22.021 -28.716 -0.009) 36.187 9.565 ( 22.021 -28.716 -0.009) 36.187 9.813 ( -14.789 -14.528 0.530) 20.738 9.813 ( 14.789 -14.528 0.530) 20.738 15.211 ( -2.487 18.676 -3.895) 19.239 15.211 ( 2.487 18.676 -3.895) 19.239 ======================= Grid point 225 (51/112) ======================= q-point: ( 0.33 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.813 ( 13.299 13.299 -1.232) 18.848 2.974 ( 10.821 10.821 3.086) 15.612 3.203 ( 1.092 1.092 0.413) 1.598 3.383 ( -2.974 -2.974 -5.105) 6.614 3.730 ( -0.569 -0.569 0.986) 1.272 4.108 ( -1.502 -1.502 4.229) 4.733 4.592 ( 7.382 7.382 -2.127) 10.654 5.101 ( 2.323 2.323 2.306) 4.014 5.262 ( 1.519 1.519 -2.312) 3.156 5.552 ( 12.312 12.312 0.279) 17.414 5.662 ( -0.824 -0.824 0.933) 1.493 6.002 ( 2.030 2.030 -0.583) 2.930 8.714 ( -3.363 -3.363 -0.042) 4.756 9.376 ( -2.960 -2.960 0.050) 4.186 9.969 ( -25.453 -25.453 -0.139) 35.997 10.240 ( -22.814 -22.814 2.174) 32.337 15.251 ( 11.467 11.467 -1.693) 16.304 15.413 ( 8.710 8.710 -7.007) 14.171 ======================= Grid point 226 (52/112) ======================= q-point: ( 0.42 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.035 ( 7.444 5.110 0.433) 9.039 3.109 ( 2.185 -0.993 4.160) 4.803 3.289 ( 5.539 8.245 -2.343) 10.206 3.370 ( 2.165 1.652 -0.949) 2.884 3.725 ( 1.297 1.969 -0.985) 2.555 4.005 ( -7.701 0.261 3.956) 8.662 4.761 ( 8.909 9.292 -2.497) 13.113 5.073 ( -4.540 8.107 0.135) 9.292 5.342 ( 5.893 -1.122 -0.521) 6.021 5.602 ( -4.881 -0.354 -0.389) 4.909 5.797 ( 10.541 7.710 0.669) 13.076 6.021 ( -0.591 3.956 0.814) 4.082 8.778 ( 9.210 -12.750 -0.129) 15.729 9.369 ( 2.613 -9.473 0.002) 9.827 9.484 ( -22.070 -23.673 -0.190) 32.366 9.801 ( -18.961 -19.797 1.233) 27.440 15.439 ( 6.876 12.577 -2.817) 14.608 15.529 ( 2.783 11.288 -5.628) 12.916 ======================= Grid point 227 (53/112) ======================= q-point: (-0.50 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.115 ( -1.275 -1.871 2.689) 3.515 3.115 ( 1.275 -1.871 2.689) 3.515 3.379 ( -2.816 7.567 -1.942) 8.304 3.379 ( 2.816 7.567 -1.942) 8.304 3.829 ( -8.311 1.933 1.524) 8.668 3.829 ( 8.311 1.933 1.524) 8.668 4.940 ( -8.068 9.346 -1.698) 12.463 4.940 ( 8.068 9.346 -1.698) 12.463 5.477 ( -6.842 -0.484 -0.066) 6.859 5.477 ( 6.842 -0.484 -0.066) 6.859 5.962 ( -5.435 5.412 1.026) 7.739 5.962 ( 5.435 5.412 1.026) 7.739 9.066 ( -18.112 -19.335 -0.146) 26.494 9.066 ( 18.112 -19.335 -0.146) 26.494 9.499 ( -10.343 -15.575 0.384) 18.701 9.499 ( 10.343 -15.575 0.384) 18.701 15.533 ( -2.257 12.577 -4.194) 13.449 15.533 ( 2.257 12.577 -4.194) 13.449 ======================= Grid point 239 (54/112) ======================= q-point: ( 0.42 0.42 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.082 ( 0.522 0.522 3.494) 3.571 3.092 ( -0.498 -0.498 4.684) 4.737 3.453 ( 5.950 5.950 -2.449) 8.763 3.475 ( 7.284 7.284 -1.338) 10.387 3.751 ( 1.346 1.346 -1.037) 2.167 3.951 ( -5.021 -5.021 2.834) 7.645 4.953 ( 9.327 9.327 -1.852) 13.319 5.218 ( 3.007 3.007 1.273) 4.439 5.305 ( 0.642 0.642 -1.968) 2.168 5.552 ( -4.465 -4.465 -1.290) 6.445 5.959 ( 7.249 7.249 0.662) 10.272 6.083 ( 1.533 1.533 1.163) 2.460 8.656 ( 0.757 0.757 -0.271) 1.105 9.073 ( -16.761 -16.761 -0.501) 23.709 9.217 ( -4.697 -4.697 0.073) 6.643 9.424 ( -15.672 -15.672 0.954) 22.184 15.639 ( 6.983 6.983 -3.607) 10.514 15.691 ( 4.683 4.683 -5.107) 8.363 ======================= Grid point 240 (55/112) ======================= q-point: (-0.50 0.42 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.086 ( -0.159 -0.845 4.608) 4.687 3.086 ( 0.159 -0.845 4.608) 4.687 3.540 ( -1.593 7.255 -2.180) 7.741 3.540 ( 1.593 7.255 -2.180) 7.741 3.827 ( -6.099 -1.789 0.848) 6.412 3.827 ( 6.099 -1.789 0.848) 6.412 5.131 ( -7.573 9.162 -0.960) 11.925 5.131 ( 7.573 9.162 -0.960) 11.925 5.428 ( -7.230 -4.251 -0.906) 8.436 5.428 ( 7.230 -4.251 -0.906) 8.436 6.069 ( -3.115 4.249 0.949) 5.354 6.069 ( 3.115 4.249 0.949) 5.354 8.786 ( -10.987 -8.144 -0.500) 13.686 8.786 ( 10.987 -8.144 -0.500) 13.686 9.210 ( -4.751 -11.542 0.488) 12.492 9.210 ( 4.751 -11.542 0.488) 12.492 15.725 ( -1.320 6.188 -4.412) 7.713 15.725 ( 1.320 6.188 -4.412) 7.713 ======================= Grid point 259 (56/112) ======================= q-point: (-0.50 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.078 ( 0.000 0.000 5.099) 5.099 3.078 ( 0.000 0.000 5.099) 5.099 3.632 ( 0.000 0.000 -1.969) 1.969 3.632 ( 0.000 0.000 -1.969) 1.969 3.791 ( -0.000 -0.000 0.353) 0.353 3.791 ( 0.000 0.000 0.353) 0.353 5.293 ( 0.000 0.000 -0.024) 0.024 5.293 ( 0.000 0.000 -0.024) 0.024 5.318 ( -0.000 -0.000 -1.732) 1.732 5.318 ( 0.000 0.000 -1.732) 1.732 6.115 ( 0.000 0.000 0.883) 0.883 6.115 ( 0.000 0.000 0.883) 0.883 8.710 ( 0.000 0.000 -0.798) 0.798 8.710 ( 0.000 0.000 -0.798) 0.798 9.080 ( 0.000 0.000 0.679) 0.679 9.080 ( 0.000 0.000 0.679) 0.679 15.788 ( 0.000 0.000 -4.492) 4.492 15.788 ( 0.000 0.000 -4.492) 4.492 ======================= Grid point 338 (57/112) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.932 ( 0.000 0.000 17.778) 17.778 0.932 ( -0.000 0.000 17.778) 17.778 1.681 ( 0.000 0.000 34.701) 34.701 3.132 ( 0.000 0.000 -8.816) 8.816 3.132 ( 0.000 0.000 -8.816) 8.816 3.798 ( 0.000 0.000 3.993) 3.993 3.798 ( 0.000 0.000 3.993) 3.993 4.914 ( 0.000 0.000 -21.494) 21.494 4.999 ( -0.000 0.000 -0.685) 0.685 4.999 ( -0.000 0.000 -0.685) 0.685 6.018 ( 0.000 0.000 -2.722) 2.722 6.924 ( 0.000 0.000 8.440) 8.440 9.212 ( 0.000 -0.000 -0.019) 0.019 9.212 ( 0.000 -0.000 -0.019) 0.019 9.661 ( -0.000 0.000 0.032) 0.032 12.729 ( 0.000 0.000 -0.207) 0.207 12.729 ( 0.000 0.000 -0.207) 0.207 15.972 ( 0.000 0.000 0.264) 0.264 ======================= Grid point 339 (58/112) ======================= q-point: ( 0.08 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.115 ( 11.449 0.000 20.956) 23.879 1.134 ( 17.603 0.000 14.349) 22.710 1.813 ( 15.913 0.000 21.125) 26.448 3.162 ( 2.824 0.000 -8.496) 8.954 3.244 ( 8.667 0.000 -10.351) 13.501 3.792 ( -0.591 0.000 3.825) 3.870 3.914 ( 10.819 0.000 3.273) 11.303 4.703 ( -12.364 0.000 -11.801) 17.092 4.971 ( -2.728 0.000 -0.672) 2.809 5.082 ( 2.627 0.000 -5.965) 6.518 5.986 ( -2.949 0.000 1.276) 3.213 6.427 ( -25.204 0.000 13.702) 28.687 9.277 ( 6.308 0.000 -0.032) 6.308 9.652 ( 0.057 0.000 -0.032) 0.065 10.509 ( 86.803 0.000 -26.199) 90.671 12.676 ( -5.108 0.000 -0.201) 5.112 12.717 ( -1.240 0.000 -0.901) 1.533 15.625 ( -29.658 0.000 4.937) 30.067 ======================= Grid point 340 (59/112) ======================= q-point: ( 0.17 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.315 ( 10.447 0.000 18.336) 21.104 1.565 ( 23.042 0.000 9.697) 24.999 2.313 ( 28.700 0.000 3.863) 28.958 3.241 ( 4.660 0.000 -7.445) 8.783 3.393 ( 4.942 0.000 -12.908) 13.822 3.776 ( -0.832 0.000 3.239) 3.344 4.163 ( 8.914 0.000 1.403) 9.023 4.565 ( 2.733 0.000 -3.980) 4.828 4.889 ( -5.316 0.000 -0.637) 5.354 5.113 ( 1.470 0.000 -4.909) 5.124 5.908 ( -4.271 0.000 8.683) 9.677 6.091 ( -9.927 0.000 3.985) 10.697 9.468 ( 12.187 0.000 -0.064) 12.188 9.654 ( 0.416 0.000 0.130) 0.436 11.922 ( 38.697 0.000 -15.371) 41.639 12.521 ( -10.020 0.000 -0.185) 10.022 12.734 ( 9.828 0.000 -13.779) 16.925 14.974 ( -29.589 0.000 6.662) 30.330 ======================= Grid point 341 (60/112) ======================= q-point: ( 0.25 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.602 ( 17.681 0.000 7.362) 19.153 2.037 ( 22.471 0.000 6.398) 23.364 2.847 ( 21.267 0.000 -5.383) 21.938 3.335 ( 3.914 0.000 -5.273) 6.567 3.455 ( 1.733 0.000 -12.324) 12.445 3.768 ( 0.480 0.000 1.850) 1.911 4.194 ( -3.110 0.000 -1.987) 3.691 4.756 ( -7.603 0.000 -0.590) 7.625 4.806 ( 14.903 0.000 3.247) 15.253 5.203 ( 9.096 0.000 -3.176) 9.634 5.824 ( -3.796 0.000 9.480) 10.212 5.950 ( -4.708 0.000 1.128) 4.841 9.680 ( 2.519 0.000 0.177) 2.525 9.770 ( 17.153 0.000 -0.102) 17.153 11.950 ( -20.603 0.000 7.069) 21.782 12.269 ( -14.515 0.000 -0.165) 14.516 13.254 ( 28.173 0.000 -24.176) 37.124 14.507 ( -15.846 0.000 3.484) 16.225 ======================= Grid point 342 (61/112) ======================= q-point: ( 0.33 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.018 ( 22.225 0.000 -0.800) 22.239 2.470 ( 19.523 0.000 3.980) 19.925 3.136 ( 6.733 0.000 -11.961) 13.726 3.370 ( -1.124 0.000 -1.982) 2.278 3.493 ( 2.534 0.000 -8.909) 9.262 3.819 ( 4.952 0.000 -0.401) 4.968 4.075 ( -8.411 0.000 -3.445) 9.089 4.581 ( -9.379 0.000 -0.567) 9.396 5.075 ( 11.973 0.000 5.980) 13.383 5.479 ( 15.457 0.000 -1.118) 15.497 5.744 ( -4.472 0.000 7.840) 9.026 5.897 ( -0.141 0.000 2.396) 2.400 9.773 ( 6.914 0.000 0.207) 6.917 10.161 ( 20.728 0.000 -0.129) 20.728 11.410 ( -29.192 0.000 5.681) 29.739 11.931 ( -18.332 0.000 -0.149) 18.333 13.695 ( 15.350 0.000 -14.729) 21.274 14.283 ( -7.393 0.000 0.900) 7.448 ======================= Grid point 343 (62/112) ======================= q-point: ( 0.42 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.481 ( 22.246 0.000 -5.328) 22.875 2.830 ( 15.538 0.000 2.199) 15.692 3.135 ( -6.328 0.000 -12.235) 13.774 3.287 ( -6.672 0.000 0.042) 6.672 3.567 ( 4.681 0.000 -7.366) 8.728 3.873 ( -10.370 0.000 -5.949) 11.955 3.965 ( 8.785 0.000 -1.244) 8.873 4.377 ( -10.381 0.000 -0.654) 10.402 5.302 ( 9.931 0.000 8.023) 12.767 5.624 ( -5.931 0.000 5.768) 8.273 5.768 ( 10.578 0.000 2.047) 10.774 5.924 ( 1.633 0.000 2.160) 2.708 9.979 ( 13.501 0.000 0.508) 13.511 10.607 ( 22.593 0.000 -0.140) 22.594 10.825 ( -26.997 0.000 3.184) 27.184 11.525 ( -21.166 0.000 -0.141) 21.166 13.924 ( 8.040 0.000 -8.168) 11.461 14.161 ( -5.150 0.000 -1.266) 5.304 ======================= Grid point 344 (63/112) ======================= q-point: (-0.50 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.892 ( -16.869 0.000 -8.573) 18.922 2.892 ( 16.869 0.000 -8.573) 18.922 3.104 ( -11.198 0.000 1.015) 11.244 3.104 ( 11.198 0.000 1.015) 11.244 3.687 ( -7.337 0.000 -7.564) 10.538 3.687 ( 7.337 0.000 -7.564) 10.538 4.163 ( -10.312 0.000 -0.950) 10.356 4.163 ( 10.312 0.000 -0.950) 10.356 5.481 ( -7.782 0.000 7.848) 11.052 5.481 ( 7.782 0.000 7.848) 11.052 5.915 ( -3.436 0.000 1.580) 3.782 5.915 ( 3.436 0.000 1.580) 3.782 10.331 ( -20.860 0.000 1.431) 20.909 10.331 ( 20.860 0.000 1.431) 20.909 11.074 ( -22.684 0.000 -0.141) 22.685 11.074 ( 22.684 0.000 -0.141) 22.685 14.056 ( -5.428 0.000 -4.041) 6.767 14.056 ( 5.428 0.000 -4.041) 6.767 ======================= Grid point 352 (64/112) ======================= q-point: ( 0.08 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.221 ( 12.398 12.398 12.599) 21.591 1.230 ( 5.766 5.766 22.416) 23.853 2.002 ( 18.308 18.308 11.475) 28.321 3.183 ( 1.688 1.688 -7.492) 7.864 3.334 ( 7.530 7.530 -9.937) 14.566 3.899 ( 4.543 4.543 1.976) 6.721 3.932 ( 7.052 7.052 3.561) 10.590 4.572 ( -9.172 -9.172 -8.333) 15.417 5.011 ( 0.604 0.604 -1.240) 1.505 5.063 ( -0.516 -0.516 -6.004) 6.049 5.962 ( -2.191 -2.191 3.752) 4.866 6.261 ( -11.973 -11.973 10.476) 19.911 9.141 ( -2.787 -2.787 1.038) 4.076 9.674 ( -0.031 -0.031 -0.461) 0.463 11.324 ( 58.278 58.278 -28.446) 87.189 12.531 ( -9.649 -9.649 -0.319) 13.649 12.793 ( 3.229 3.229 -2.851) 5.383 15.367 ( -22.168 -22.168 6.243) 31.966 ======================= Grid point 353 (65/112) ======================= q-point: ( 0.17 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.364 ( 9.745 5.024 15.738) 19.180 1.603 ( 22.151 5.130 9.025) 24.463 2.471 ( 24.530 13.801 0.848) 28.158 3.238 ( 3.669 -1.148 -6.555) 7.599 3.468 ( 4.631 7.486 -9.112) 12.669 3.911 ( -0.057 11.977 0.824) 12.006 4.178 ( 7.503 2.147 1.000) 7.868 4.476 ( 5.252 -7.056 -1.478) 8.920 4.953 ( -4.499 4.643 -2.059) 6.785 5.090 ( 2.201 -2.069 -4.186) 5.162 5.900 ( -3.771 -0.897 8.357) 9.212 6.051 ( -7.949 -3.682 2.738) 9.178 9.224 ( 9.627 -15.360 1.140) 18.163 9.664 ( -0.492 -1.106 -0.513) 1.315 12.160 ( 5.062 9.664 -1.358) 10.994 12.331 ( -5.158 -11.282 -1.649) 12.514 12.975 ( 22.564 21.678 -22.446) 38.509 14.884 ( -21.419 -7.367 5.070) 23.211 ======================= Grid point 354 (66/112) ======================= q-point: ( 0.25 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.649 ( 17.666 4.990 5.781) 19.246 2.072 ( 22.795 3.766 6.003) 23.871 2.913 ( 17.084 6.054 -7.233) 19.515 3.322 ( 4.117 -3.598 -6.828) 8.747 3.533 ( 2.284 9.810 -4.346) 10.970 3.898 ( -1.147 11.215 -1.317) 11.350 4.170 ( -3.825 -1.722 -0.716) 4.256 4.736 ( 8.097 -0.318 2.878) 8.599 4.881 ( 2.273 5.343 -0.636) 5.841 5.187 ( 8.980 -1.493 -2.613) 9.471 5.820 ( -3.728 -0.371 8.880) 9.639 5.930 ( -4.198 -1.807 0.083) 4.571 9.494 ( 15.734 -19.172 0.965) 24.820 9.674 ( 2.254 -4.211 -0.622) 4.817 11.858 ( -22.811 -10.567 4.612) 25.559 12.121 ( -17.266 -12.445 3.128) 21.512 13.548 ( 25.383 24.767 -22.374) 41.932 14.560 ( -10.334 5.107 2.070) 11.712 ======================= Grid point 355 (67/112) ======================= q-point: ( 0.33 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.060 ( 21.730 4.451 -1.258) 22.217 2.513 ( 19.893 4.022 3.685) 20.628 3.140 ( 5.218 1.214 -12.207) 13.331 3.399 ( 3.721 -4.305 -5.880) 8.182 3.550 ( -1.844 12.385 0.010) 12.522 3.892 ( 0.778 3.954 -1.807) 4.416 4.064 ( -5.785 1.305 -2.326) 6.370 4.657 ( -8.182 6.557 -1.320) 10.568 5.093 ( 11.589 1.812 5.346) 12.891 5.462 ( 15.538 -1.727 -0.771) 15.653 5.742 ( -4.345 -0.217 7.424) 8.605 5.884 ( 0.055 -1.014 1.199) 1.571 9.727 ( 7.006 -4.374 0.391) 8.269 9.896 ( 19.587 -22.684 -0.268) 29.972 11.320 ( -28.305 -9.081 4.644) 30.087 11.720 ( -20.984 -18.806 0.911) 28.193 13.943 ( 13.819 21.366 -13.735) 28.916 14.420 ( -4.516 12.113 0.163) 12.929 ======================= Grid point 356 (68/112) ======================= q-point: ( 0.42 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.506 ( 20.955 2.847 -5.121) 21.758 2.869 ( 13.790 3.315 0.717) 14.201 3.151 ( -2.796 2.459 -9.864) 10.543 3.432 ( -7.159 11.735 0.147) 13.747 3.498 ( 4.079 -5.005 -4.443) 7.837 3.804 ( -9.232 -4.316 -2.507) 10.495 4.079 ( 7.187 8.735 -3.584) 11.866 4.468 ( -9.897 7.793 -2.150) 12.779 5.311 ( 9.500 0.897 7.338) 12.037 5.621 ( -5.466 -0.291 4.681) 7.203 5.757 ( 10.352 -1.143 2.642) 10.745 5.913 ( 1.599 -0.847 1.532) 2.371 9.927 ( 13.081 -4.991 0.463) 14.008 10.332 ( 22.362 -24.158 -0.133) 32.920 10.752 ( -26.172 -7.172 2.827) 27.284 11.273 ( -22.586 -22.508 0.131) 31.887 14.149 ( 7.167 19.594 -7.904) 22.311 14.342 ( -3.544 15.838 -1.634) 16.312 ======================= Grid point 357 (69/112) ======================= q-point: (-0.50 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.873 ( -13.258 -0.075 -7.339) 15.154 2.873 ( 13.258 -0.075 -7.339) 15.154 3.233 ( -10.747 9.887 0.570) 14.615 3.233 ( 10.747 9.887 0.570) 14.615 3.622 ( -7.583 -4.631 -4.574) 9.993 3.622 ( 7.583 -4.631 -4.574) 9.993 4.263 ( -9.918 8.339 -2.770) 13.250 4.263 ( 9.918 8.339 -2.770) 13.250 5.484 ( -7.538 0.241 7.057) 10.329 5.484 ( 7.538 0.241 7.057) 10.329 5.903 ( -3.450 -1.061 1.494) 3.906 5.903 ( 3.450 -1.061 1.494) 3.906 10.270 ( -20.331 -5.920 1.317) 21.216 10.270 ( 20.331 -5.920 1.317) 21.216 10.803 ( -23.123 -24.100 -0.103) 33.399 10.803 ( 23.123 -24.100 -0.103) 33.399 14.263 ( -4.424 18.064 -4.157) 19.057 14.263 ( 4.424 18.064 -4.157) 19.057 ======================= Grid point 366 (70/112) ======================= q-point: ( 0.17 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.526 ( 11.070 11.070 9.167) 18.142 1.822 ( 15.941 15.941 7.198) 23.665 2.792 ( 15.647 15.647 -5.134) 22.716 3.224 ( 0.350 0.350 -3.765) 3.798 3.621 ( 6.369 6.369 -6.968) 11.388 4.135 ( 5.709 5.709 0.219) 8.077 4.299 ( -3.913 -3.913 1.377) 5.703 4.375 ( 13.815 13.815 1.715) 19.613 5.027 ( -0.203 -0.203 -3.152) 3.165 5.053 ( 1.457 1.457 -2.362) 3.135 5.867 ( -2.395 -2.395 8.349) 9.010 5.961 ( -4.443 -4.443 -0.656) 6.317 9.025 ( -2.835 -2.835 1.753) 4.375 9.619 ( -2.639 -2.639 -0.458) 3.760 11.945 ( -18.761 -18.761 -0.402) 26.534 12.193 ( -12.755 -12.755 8.758) 20.052 13.562 ( 30.675 30.675 -25.307) 50.223 14.747 ( -4.719 -4.719 1.762) 6.902 ======================= Grid point 367 (71/112) ======================= q-point: ( 0.25 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.821 ( 17.352 11.781 2.498) 21.122 2.209 ( 20.690 9.880 5.246) 23.520 3.056 ( 9.463 6.746 -10.984) 15.991 3.252 ( 2.112 -2.406 -2.573) 4.107 3.741 ( 5.839 8.859 -2.911) 11.003 4.113 ( -9.102 0.322 3.301) 9.688 4.211 ( 0.470 13.257 -0.583) 13.278 4.772 ( 16.465 4.835 2.798) 17.387 4.990 ( -0.330 4.937 -1.961) 5.322 5.149 ( 7.908 -1.976 -1.493) 8.286 5.807 ( -3.255 -1.090 7.398) 8.156 5.889 ( -2.344 -1.628 -2.397) 3.727 9.099 ( 9.183 -16.246 1.110) 18.695 9.580 ( -0.610 -4.863 -0.153) 4.904 11.517 ( -22.818 -21.392 0.390) 31.280 11.792 ( -24.372 -19.750 7.314) 32.211 14.103 ( 21.304 26.677 -17.635) 38.425 14.703 ( -0.088 8.267 -0.398) 8.277 ======================= Grid point 368 (72/112) ======================= q-point: ( 0.33 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.211 ( 20.110 10.348 -1.974) 22.702 2.628 ( 19.361 7.150 3.109) 20.872 3.176 ( 2.583 1.539 -12.148) 12.515 3.311 ( 3.930 -3.252 -1.802) 5.410 3.839 ( 1.371 12.838 0.131) 12.912 3.906 ( -10.008 -0.418 4.586) 11.017 4.204 ( 0.049 10.785 -3.630) 11.380 4.817 ( -6.138 8.625 -1.537) 10.697 5.149 ( 10.365 3.543 3.502) 11.500 5.411 ( 15.908 -2.970 -0.049) 16.183 5.731 ( -4.243 -1.022 4.813) 6.497 5.877 ( 1.134 0.912 -0.213) 1.470 9.366 ( 16.186 -25.574 0.177) 30.267 9.617 ( 4.709 -6.684 0.163) 8.178 11.024 ( -24.786 -20.235 1.509) 32.032 11.258 ( -26.868 -23.988 3.507) 36.189 14.437 ( 11.809 24.443 -11.292) 29.401 14.716 ( 0.840 15.505 -1.459) 15.596 ======================= Grid point 369 (73/112) ======================= q-point: ( 0.42 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.612 ( 18.195 7.597 -4.498) 20.223 2.952 ( 9.432 4.780 -1.937) 10.750 3.208 ( 3.236 1.806 -5.094) 6.299 3.404 ( 4.649 -3.318 -2.848) 6.382 3.666 ( -10.527 6.049 4.421) 12.921 3.789 ( -7.747 6.994 0.504) 10.449 4.280 ( 7.224 10.436 -4.652) 13.518 4.655 ( -9.077 9.868 -3.178) 13.779 5.337 ( 8.235 1.577 5.312) 9.925 5.612 ( -4.055 -0.562 1.938) 4.529 5.725 ( 10.203 -1.676 3.064) 10.784 5.909 ( 1.104 1.020 1.002) 1.806 9.738 ( 19.192 -27.756 -0.314) 33.746 9.791 ( 13.094 -11.500 0.563) 17.436 10.527 ( -23.167 -15.447 1.617) 27.891 10.713 ( -26.046 -29.228 1.003) 39.162 14.612 ( 5.812 23.368 -7.195) 25.132 14.722 ( -0.429 19.586 -2.627) 19.766 ======================= Grid point 370 (74/112) ======================= q-point: (-0.50 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.916 ( -10.315 4.229 -6.275) 12.793 2.916 ( 10.315 4.229 -6.275) 12.793 3.376 ( -9.437 0.823 0.859) 9.512 3.376 ( 9.437 0.823 0.859) 9.512 3.610 ( -7.235 6.259 0.291) 9.571 3.610 ( 7.235 6.259 0.291) 9.571 4.460 ( -9.646 10.378 -4.036) 14.732 4.460 ( 9.646 10.378 -4.036) 14.732 5.491 ( -6.804 0.372 4.724) 8.292 5.491 ( 6.804 0.372 4.724) 8.292 5.884 ( -4.298 -0.363 1.469) 4.557 5.884 ( 4.298 -0.363 1.469) 4.557 10.092 ( -17.983 -11.388 1.032) 21.310 10.092 ( 17.983 -11.388 1.032) 21.310 10.204 ( -22.825 -31.764 -0.025) 39.114 10.204 ( 22.825 -31.764 -0.025) 39.114 14.693 ( -2.510 22.007 -4.475) 22.598 14.693 ( 2.510 22.007 -4.475) 22.598 ======================= Grid point 380 (75/112) ======================= q-point: ( 0.25 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.116 ( 16.471 16.471 -0.538) 23.300 2.472 ( 15.329 15.329 4.304) 22.102 3.163 ( 3.703 3.703 -12.574) 13.621 3.228 ( -0.006 -0.006 -0.300) 0.301 3.891 ( 5.298 5.298 1.149) 7.579 4.066 ( -2.904 -2.904 2.441) 4.777 4.421 ( 3.900 3.900 2.652) 6.120 4.985 ( 15.130 15.130 0.556) 21.404 5.073 ( 1.950 1.950 1.443) 3.113 5.125 ( 1.928 1.928 -3.174) 4.184 5.765 ( -2.881 -2.881 2.635) 4.852 5.886 ( 1.385 1.385 -1.144) 2.269 8.887 ( -4.153 -4.153 0.738) 5.919 9.494 ( -2.965 -2.965 0.175) 4.197 11.031 ( -25.193 -25.193 -0.228) 35.629 11.325 ( -25.239 -25.239 6.222) 36.231 14.577 ( 19.096 19.096 -12.221) 29.643 14.876 ( 8.102 8.102 -2.291) 11.685 ======================= Grid point 381 (76/112) ======================= q-point: ( 0.33 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.470 ( 17.527 14.346 -2.512) 22.789 2.806 ( 16.320 10.280 2.663) 19.470 3.198 ( 0.059 1.116 -6.651) 6.744 3.267 ( 3.725 -1.531 -2.752) 4.877 3.869 ( -6.596 -1.954 6.757) 9.643 4.072 ( 1.264 8.338 -0.070) 8.433 4.424 ( -0.538 8.859 -0.616) 8.896 5.000 ( -5.346 8.928 -0.779) 10.435 5.220 ( 6.832 1.768 0.796) 7.102 5.381 ( 17.968 2.594 0.313) 18.157 5.697 ( -3.658 -2.144 -0.106) 4.241 5.931 ( 2.467 4.003 0.873) 4.783 8.922 ( 7.173 -16.607 0.107) 18.090 9.479 ( 1.888 -6.325 0.223) 6.605 10.515 ( -24.596 -27.430 -0.123) 36.843 10.782 ( -27.312 -23.175 3.992) 36.041 14.884 ( 11.163 18.602 -8.121) 23.165 15.019 ( 5.617 13.480 -3.566) 15.033 ======================= Grid point 382 (77/112) ======================= q-point: ( 0.42 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.806 ( 14.544 10.823 -3.541) 18.471 3.070 ( 6.006 6.802 -3.221) 9.629 3.215 ( 3.842 -0.359 1.854) 4.281 3.357 ( 4.183 -1.590 -2.340) 5.050 3.726 ( -5.053 2.260 5.474) 7.784 3.988 ( -8.976 8.128 1.907) 12.258 4.496 ( 7.381 10.516 -3.723) 13.376 4.860 ( -8.121 9.995 -2.602) 13.139 5.361 ( 6.784 0.239 2.274) 7.159 5.600 ( -3.865 -0.671 -0.478) 3.952 5.715 ( 11.994 1.722 1.686) 12.233 5.962 ( -0.053 3.956 1.719) 4.314 9.165 ( 16.205 -24.646 -0.118) 29.496 9.582 ( 8.321 -10.643 0.208) 13.511 10.032 ( -22.925 -29.135 -0.161) 37.074 10.240 ( -24.426 -19.301 2.176) 31.207 15.049 ( 5.298 18.662 -5.857) 20.264 15.100 ( 2.330 16.720 -4.323) 17.427 ======================= Grid point 383 (78/112) ======================= q-point: (-0.50 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.034 ( -7.109 6.768 -4.555) 10.821 3.034 ( 7.109 6.768 -4.555) 10.821 3.343 ( -5.681 -1.618 2.606) 6.457 3.343 ( 5.681 -1.618 2.606) 6.457 3.777 ( -9.450 7.223 2.059) 12.071 3.777 ( 9.450 7.223 2.059) 12.071 4.677 ( -9.414 10.703 -3.584) 14.698 4.677 ( 9.414 10.703 -3.584) 14.698 5.493 ( -5.974 -0.340 1.541) 6.179 5.493 ( 5.974 -0.340 1.541) 6.179 5.905 ( -5.908 2.730 1.705) 6.728 5.905 ( 5.908 2.730 1.705) 6.728 9.565 ( -22.068 -28.788 -0.008) 36.273 9.565 ( 22.068 -28.788 -0.008) 36.273 9.826 ( -15.715 -14.805 0.688) 21.602 9.826 ( 15.715 -14.805 0.688) 21.602 15.113 ( -1.135 18.282 -4.872) 18.954 15.113 ( 1.135 18.282 -4.872) 18.954 ======================= Grid point 394 (79/112) ======================= q-point: ( 0.33 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.771 ( 14.277 14.277 -2.599) 20.357 3.039 ( 11.782 11.782 2.392) 16.833 3.229 ( 0.201 0.201 2.178) 2.197 3.249 ( 1.768 1.768 -6.592) 7.050 3.810 ( -3.565 -3.565 6.012) 7.846 4.170 ( 0.226 0.226 1.379) 1.415 4.557 ( 5.699 5.699 -1.007) 8.123 5.154 ( 2.094 2.094 2.470) 3.857 5.200 ( 1.652 1.652 -3.224) 3.981 5.560 ( 12.474 12.474 0.420) 17.646 5.647 ( -2.839 -2.839 -2.629) 4.799 6.015 ( 3.588 3.588 1.883) 5.412 8.713 ( -3.529 -3.529 -0.052) 4.992 9.377 ( -3.129 -3.129 0.061) 4.425 9.965 ( -25.551 -25.551 -0.175) 36.134 10.295 ( -23.997 -23.997 2.725) 34.046 15.191 ( 11.469 11.469 -5.304) 17.065 15.253 ( 9.226 9.226 -5.608) 14.201 ======================= Grid point 395 (80/112) ======================= q-point: ( 0.42 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.025 ( 9.856 9.568 -1.370) 13.805 3.206 ( -1.273 1.472 2.293) 3.008 3.238 ( 6.677 7.410 -0.027) 9.974 3.347 ( 5.562 1.247 -1.114) 5.808 3.754 ( -0.165 0.332 3.640) 3.659 4.072 ( -8.743 -0.065 2.180) 9.011 4.706 ( 8.829 10.103 -2.445) 13.638 5.061 ( -6.857 9.601 -1.274) 11.867 5.335 ( 7.144 -2.773 -0.026) 7.664 5.574 ( -4.241 -2.001 -2.213) 5.186 5.814 ( 11.146 7.367 0.907) 13.391 6.054 ( -0.277 4.385 2.099) 4.869 8.774 ( 9.159 -12.863 -0.172) 15.791 9.369 ( 2.756 -9.569 0.030) 9.958 9.479 ( -22.049 -23.973 -0.271) 32.572 9.832 ( -20.115 -20.218 1.566) 28.562 15.363 ( 5.612 12.052 -4.501) 14.036 15.391 ( 4.213 11.432 -6.067) 13.610 ======================= Grid point 396 (81/112) ======================= q-point: (-0.50 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.159 ( -3.673 4.326 0.753) 5.725 3.159 ( 3.673 4.326 0.753) 5.725 3.357 ( -4.383 3.817 0.381) 5.825 3.357 ( 4.383 3.817 0.381) 5.825 3.866 ( -9.869 1.367 1.853) 10.134 3.866 ( 9.869 1.367 1.853) 10.134 4.895 ( -9.078 10.573 -2.296) 14.123 4.895 ( 9.078 10.573 -2.296) 14.123 5.470 ( -5.926 -2.015 -0.622) 6.291 5.470 ( 5.926 -2.015 -0.622) 6.291 5.992 ( -5.899 5.254 1.620) 8.064 5.992 ( 5.899 5.254 1.620) 8.064 9.062 ( -18.062 -19.649 -0.215) 26.690 9.062 ( 18.062 -19.649 -0.215) 26.691 9.509 ( -11.148 -15.616 0.520) 19.194 9.509 ( 11.148 -15.616 0.520) 19.194 15.427 ( -0.670 12.246 -5.245) 13.339 15.427 ( 0.670 12.246 -5.245) 13.339 ======================= Grid point 408 (82/112) ======================= q-point: ( 0.42 0.42 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.162 ( 3.719 3.719 3.604) 6.376 3.212 ( -0.034 -0.034 6.082) 6.082 3.387 ( 5.747 5.747 -3.499) 8.848 3.441 ( 6.591 6.591 -1.782) 9.490 3.755 ( 0.865 0.865 1.548) 1.973 4.000 ( -6.378 -6.378 1.557) 9.153 4.913 ( 9.980 9.980 -1.779) 14.225 5.245 ( 2.090 2.090 1.189) 3.186 5.254 ( 0.910 0.910 -2.694) 2.986 5.514 ( -4.038 -4.038 -2.203) 6.121 5.976 ( 7.474 7.474 0.831) 10.602 6.117 ( 1.264 1.264 1.823) 2.553 8.649 ( 0.495 0.495 -0.383) 0.798 9.060 ( -17.050 -17.050 -0.622) 24.120 9.219 ( -4.401 -4.401 0.123) 6.225 9.448 ( -16.066 -16.066 1.188) 22.751 15.547 ( 6.041 6.041 -4.710) 9.756 15.563 ( 5.372 5.372 -6.191) 9.800 ======================= Grid point 409 (83/112) ======================= q-point: (-0.50 0.42 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.203 ( -0.935 0.781 5.932) 6.056 3.203 ( 0.935 0.781 5.932) 6.056 3.484 ( -2.658 7.145 -2.836) 8.134 3.484 ( 2.658 7.145 -2.836) 8.134 3.845 ( -7.530 -2.834 0.803) 8.086 3.845 ( 7.530 -2.834 0.803) 8.086 5.105 ( -8.460 9.699 -1.360) 12.942 5.105 ( 8.460 9.699 -1.360) 12.942 5.405 ( -6.537 -4.428 -1.137) 7.977 5.405 ( 6.537 -4.428 -1.137) 7.977 6.093 ( -3.598 4.023 1.258) 5.542 6.093 ( 3.598 4.023 1.258) 5.542 8.773 ( -10.762 -8.663 -0.659) 13.831 8.773 ( 10.762 -8.663 -0.659) 13.831 9.222 ( -5.406 -11.274 0.637) 12.520 9.222 ( 5.406 -11.274 0.637) 12.520 15.613 ( -0.406 5.995 -5.518) 8.158 15.613 ( 0.406 5.995 -5.518) 8.158 ======================= Grid point 428 (84/112) ======================= q-point: (-0.50 -0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.210 ( 0.000 0.000 6.792) 6.792 3.210 ( 0.000 0.000 6.792) 6.792 3.579 ( 0.000 0.000 -2.834) 2.834 3.579 ( 0.000 0.000 -2.834) 2.834 3.796 ( -0.000 -0.000 0.068) 0.068 3.796 ( 0.000 0.000 0.068) 0.068 5.272 ( 0.000 0.000 -2.348) 2.348 5.272 ( 0.000 0.000 -2.348) 2.348 5.294 ( -0.000 -0.000 0.172) 0.172 5.294 ( 0.000 0.000 0.172) 0.172 6.137 ( 0.000 0.000 1.092) 1.092 6.137 ( 0.000 0.000 1.092) 1.092 8.690 ( 0.000 0.000 -0.998) 0.998 8.690 ( 0.000 0.000 -0.998) 0.998 9.097 ( 0.000 0.000 0.837) 0.837 9.097 ( 0.000 0.000 0.837) 0.837 15.674 ( 0.000 0.000 -5.619) 5.619 15.674 ( 0.000 0.000 -5.619) 5.619 ======================= Grid point 507 (85/112) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.204 ( -0.000 0.000 7.202) 7.202 1.204 ( -0.000 -0.000 7.202) 7.202 2.246 ( 0.000 0.000 16.297) 16.297 2.988 ( 0.000 0.000 -4.072) 4.072 2.988 ( 0.000 0.000 -4.072) 4.072 3.855 ( -0.000 -0.000 1.386) 1.386 3.855 ( 0.000 0.000 1.386) 1.386 4.527 ( -0.000 0.000 -12.168) 12.168 4.988 ( 0.000 0.000 -0.308) 0.308 4.988 ( 0.000 0.000 -0.308) 0.308 5.983 ( -0.000 0.000 -0.772) 0.772 7.045 ( 0.000 0.000 2.950) 2.950 9.212 ( 0.000 0.000 -0.008) 0.008 9.212 ( 0.000 0.000 -0.008) 0.008 9.661 ( -0.000 0.000 0.014) 0.014 12.725 ( 0.000 0.000 -0.092) 0.092 12.725 ( 0.000 0.000 -0.092) 0.092 15.977 ( 0.000 0.000 0.117) 0.117 ======================= Grid point 508 (86/112) ======================= q-point: ( 0.08 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.362 ( 14.248 0.000 6.252) 15.560 1.468 ( 21.069 0.000 10.506) 23.543 2.105 ( -8.329 0.000 5.974) 10.250 3.023 ( 3.355 0.000 -3.919) 5.158 3.128 ( 9.033 0.000 -1.295) 9.126 3.846 ( -0.847 0.000 1.320) 1.568 3.989 ( 13.029 0.000 3.394) 13.464 4.427 ( -7.018 0.000 -10.708) 12.803 4.960 ( -2.707 0.000 -0.301) 2.723 5.013 ( 1.357 0.000 -1.292) 1.874 5.985 ( 0.086 0.000 -0.317) 0.328 6.622 ( -26.346 0.000 4.641) 26.752 9.277 ( 6.288 0.000 -0.014) 6.288 9.652 ( 0.344 0.000 0.029) 0.345 10.200 ( 73.670 0.000 -6.225) 73.933 12.673 ( -5.099 0.000 -0.089) 5.100 12.705 ( -2.611 0.000 -0.310) 2.629 15.682 ( -26.281 0.000 1.138) 26.306 ======================= Grid point 509 (87/112) ======================= q-point: ( 0.17 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.727 ( 20.095 0.000 4.597) 20.614 1.748 ( 2.430 0.000 20.908) 21.049 2.195 ( 19.645 0.000 -13.881) 24.054 3.119 ( 5.843 0.000 -3.432) 6.776 3.264 ( 4.406 0.000 -1.185) 4.562 3.822 ( -1.445 0.000 1.106) 1.819 4.222 ( 0.686 0.000 3.520) 3.587 4.456 ( 17.623 0.000 -5.156) 18.362 4.878 ( -5.280 0.000 -0.284) 5.287 5.031 ( 1.037 0.000 -2.234) 2.462 5.980 ( -0.641 0.000 0.683) 0.936 6.198 ( -15.111 0.000 3.610) 15.536 9.467 ( 12.158 0.000 -0.029) 12.158 9.656 ( 0.471 0.000 0.078) 0.478 11.680 ( 63.534 0.000 -6.279) 63.844 12.518 ( -10.005 0.000 -0.082) 10.005 12.578 ( -10.429 0.000 -3.014) 10.855 15.059 ( -30.351 0.000 1.898) 30.410 ======================= Grid point 510 (88/112) ======================= q-point: ( 0.25 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.816 ( 7.146 0.000 9.992) 12.284 2.146 ( 20.212 0.000 3.144) 20.455 2.611 ( 17.229 0.000 -11.837) 20.904 3.247 ( 6.089 0.000 -2.514) 6.588 3.334 ( 2.959 0.000 -1.440) 3.291 3.794 ( -0.850 0.000 0.654) 1.072 4.173 ( -4.294 0.000 -0.262) 4.302 4.746 ( -7.567 0.000 -0.261) 7.571 4.892 ( 20.468 0.000 4.114) 20.877 5.111 ( 8.720 0.000 -4.411) 9.772 5.955 ( -2.305 0.000 2.339) 3.284 5.976 ( -6.661 0.000 1.659) 6.864 9.683 ( 2.517 0.000 0.084) 2.519 9.768 ( 17.126 0.000 -0.045) 17.126 12.114 ( -23.753 0.000 6.923) 24.742 12.266 ( -14.500 0.000 -0.073) 14.500 12.831 ( 38.322 0.000 -13.578) 40.657 14.558 ( -17.813 0.000 1.272) 17.858 ======================= Grid point 511 (89/112) ======================= q-point: ( 0.33 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.056 ( 15.716 0.000 2.997) 15.999 2.537 ( 17.766 0.000 1.953) 17.873 2.860 ( 7.175 0.000 -9.927) 12.249 3.334 ( 1.367 0.000 -1.094) 1.751 3.394 ( 2.902 0.000 -1.927) 3.484 3.813 ( 3.472 0.000 -0.156) 3.476 4.022 ( -10.422 0.000 -1.394) 10.515 4.572 ( -9.390 0.000 -0.251) 9.393 5.231 ( 14.002 0.000 8.149) 16.201 5.396 ( 15.595 0.000 -6.267) 16.807 5.869 ( -2.888 0.000 3.688) 4.684 5.933 ( -0.694 0.000 0.613) 0.926 9.776 ( 6.999 0.000 0.095) 6.999 10.159 ( 20.713 0.000 -0.057) 20.713 11.511 ( -31.931 0.000 3.047) 32.077 11.929 ( -18.322 0.000 -0.066) 18.323 13.450 ( 22.224 0.000 -6.962) 23.289 14.298 ( -9.002 0.000 0.411) 9.011 ======================= Grid point 512 (90/112) ======================= q-point: ( 0.42 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.420 ( 18.560 0.000 -0.823) 18.578 2.867 ( 14.307 0.000 1.050) 14.345 2.913 ( -2.127 0.000 -6.910) 7.230 3.287 ( -5.622 0.000 -0.030) 5.622 3.457 ( 3.624 0.000 -2.809) 4.585 3.777 ( -12.383 0.000 -2.617) 12.656 3.944 ( 8.777 0.000 -0.576) 8.796 4.366 ( -10.532 0.000 -0.293) 10.536 5.477 ( 9.414 0.000 7.864) 12.267 5.625 ( 4.894 0.000 -4.228) 6.467 5.857 ( 2.460 0.000 4.777) 5.373 5.938 ( 0.737 0.000 -1.060) 1.291 9.987 ( 13.962 0.000 0.241) 13.964 10.605 ( 22.590 0.000 -0.062) 22.590 10.878 ( -28.854 0.000 1.528) 28.894 11.523 ( -21.163 0.000 -0.063) 21.163 13.790 ( 12.223 0.000 -3.741) 12.783 14.141 ( -7.039 0.000 -0.543) 7.060 ======================= Grid point 513 (91/112) ======================= q-point: (-0.50 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.758 ( -12.980 0.000 -3.554) 13.458 2.758 ( 12.980 0.000 -3.554) 13.458 3.120 ( -10.408 0.000 0.465) 10.419 3.120 ( 10.408 0.000 0.465) 10.419 3.565 ( -7.590 0.000 -3.368) 8.303 3.565 ( 7.590 0.000 -3.368) 8.303 4.148 ( -10.633 0.000 -0.436) 10.642 4.148 ( 10.633 0.000 -0.436) 10.642 5.614 ( -4.170 0.000 3.898) 5.708 5.614 ( 4.170 0.000 3.898) 5.708 5.928 ( -2.410 0.000 -0.064) 2.411 5.928 ( 2.410 0.000 -0.064) 2.411 10.355 ( -21.930 0.000 0.675) 21.941 10.355 ( 21.930 0.000 0.675) 21.941 11.071 ( -22.685 0.000 -0.063) 22.685 11.071 ( 22.685 0.000 -0.063) 22.685 13.990 ( -8.093 0.000 -1.816) 8.294 13.990 ( 8.093 0.000 -1.816) 8.294 ======================= Grid point 521 (92/112) ======================= q-point: ( 0.08 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.424 ( 9.970 9.970 5.595) 15.169 1.681 ( 11.043 11.043 18.462) 24.181 2.057 ( 1.528 1.528 -6.178) 6.545 3.059 ( 2.744 2.744 -3.552) 5.261 3.236 ( 8.055 8.055 -0.511) 11.403 3.974 ( 5.463 5.463 4.360) 8.871 3.985 ( 6.694 6.694 1.358) 9.564 4.358 ( -4.927 -4.927 -9.338) 11.651 4.982 ( -0.906 -0.906 -1.702) 2.130 4.991 ( 0.202 0.202 -0.558) 0.627 5.981 ( -0.462 -0.462 -0.110) 0.662 6.433 ( -14.744 -14.744 4.446) 21.320 9.157 ( -2.244 -2.244 0.415) 3.200 9.668 ( -0.211 -0.211 -0.164) 0.341 10.962 ( 58.560 58.560 -7.870) 83.189 12.526 ( -9.716 -9.716 -0.142) 13.741 12.759 ( 0.040 0.040 -0.713) 0.715 15.442 ( -21.235 -21.235 1.578) 30.072 ======================= Grid point 522 (93/112) ======================= q-point: ( 0.17 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.721 ( 7.954 1.640 12.486) 14.895 1.763 ( 11.738 1.312 7.790) 14.149 2.329 ( 19.255 11.969 -11.259) 25.314 3.130 ( 4.134 0.900 -3.018) 5.197 3.379 ( 5.802 8.849 -0.756) 10.609 3.950 ( -1.999 12.781 1.698) 13.047 4.213 ( 0.338 -0.269 1.828) 1.878 4.424 ( 19.318 -2.752 -2.689) 19.698 4.913 ( -4.350 2.704 -1.265) 5.276 5.021 ( 1.779 -0.807 -1.829) 2.676 5.963 ( -1.346 -1.705 0.343) 2.199 6.145 ( -12.080 -4.883 3.408) 13.468 9.242 ( 9.444 -14.402 0.460) 17.228 9.657 ( -0.463 -1.304 -0.174) 1.394 12.143 ( 44.929 34.079 -0.280) 56.392 12.293 ( -9.767 -12.850 -1.571) 16.216 12.670 ( -6.793 2.535 -6.920) 10.022 14.953 ( -22.894 -8.896 1.632) 24.616 ======================= Grid point 523 (94/112) ======================= q-point: ( 0.25 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.819 ( 8.661 1.245 7.796) 11.719 2.170 ( 20.731 3.027 2.605) 21.112 2.683 ( 14.010 6.163 -10.034) 18.301 3.222 ( 4.711 -1.145 -2.455) 5.435 3.488 ( 4.858 11.381 -0.706) 12.394 3.900 ( -2.512 10.848 0.452) 11.144 4.167 ( -4.217 -0.273 0.138) 4.228 4.789 ( -3.814 3.559 1.305) 5.377 4.892 ( 18.601 0.253 1.807) 18.690 5.110 ( 8.639 -0.025 -3.558) 9.343 5.928 ( -1.902 -2.841 0.545) 3.462 5.954 ( -6.608 -1.715 2.791) 7.376 9.508 ( 15.848 -19.162 0.372) 24.869 9.665 ( 1.899 -3.754 -0.206) 4.212 11.925 ( -21.263 -16.167 1.528) 26.755 12.213 ( -22.164 -7.363 4.267) 23.742 13.160 ( 34.630 27.948 -11.864) 46.056 14.595 ( -11.889 3.777 0.962) 12.511 ======================= Grid point 524 (95/112) ======================= q-point: ( 0.33 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.081 ( 16.194 3.014 2.069) 16.601 2.570 ( 17.738 3.143 1.304) 18.062 2.893 ( 6.855 3.106 -8.112) 11.066 3.318 ( 4.618 -1.782 -1.982) 5.332 3.544 ( -0.769 13.513 -0.331) 13.539 3.884 ( 2.026 6.574 0.335) 6.887 4.021 ( -9.634 0.444 -1.398) 9.745 4.636 ( -8.969 5.833 -0.549) 10.713 5.236 ( 13.696 0.473 7.556) 15.649 5.387 ( 15.515 -0.800 -5.801) 16.583 5.861 ( -2.784 -1.395 3.839) 4.943 5.901 ( -0.276 -2.215 -0.169) 2.239 9.733 ( 6.616 -4.074 0.126) 7.771 9.893 ( 19.926 -22.851 -0.054) 30.319 11.395 ( -29.279 -11.380 2.062) 31.481 11.741 ( -22.731 -16.822 0.771) 28.289 13.712 ( 19.934 22.659 -6.568) 30.886 14.426 ( -5.849 11.383 0.240) 12.800 ======================= Grid point 525 (96/112) ======================= q-point: ( 0.42 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.442 ( 17.901 2.738 -1.104) 18.143 2.841 ( 5.162 0.045 -2.736) 5.843 3.014 ( 8.383 6.989 -2.323) 11.158 3.413 ( 4.324 1.303 -1.719) 4.832 3.447 ( -7.308 9.060 -0.269) 11.643 3.768 ( -12.197 -0.180 -0.812) 12.226 4.021 ( 8.511 6.807 -1.645) 11.021 4.436 ( -10.350 6.356 -0.804) 12.172 5.470 ( 8.875 -0.694 6.979) 11.312 5.614 ( 4.616 -0.971 -3.780) 6.045 5.850 ( 2.527 -1.253 4.778) 5.548 5.918 ( 1.317 -1.142 -1.363) 2.213 9.934 ( 13.502 -5.086 0.214) 14.430 10.331 ( 22.426 -24.117 -0.032) 32.932 10.798 ( -27.702 -7.791 1.288) 28.806 11.276 ( -22.961 -22.075 0.090) 31.852 14.018 ( 10.987 19.877 -3.664) 23.005 14.318 ( -5.295 15.416 -0.645) 16.313 ======================= Grid point 526 (97/112) ======================= q-point: (-0.50 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.756 ( -11.236 0.862 -3.159) 11.703 2.756 ( 11.236 0.862 -3.159) 11.703 3.242 ( -11.382 9.636 0.234) 14.915 3.242 ( 11.382 9.636 0.234) 14.915 3.547 ( -8.542 -0.662 -2.035) 8.806 3.547 ( 8.542 -0.662 -2.035) 8.806 4.221 ( -10.476 6.626 -1.075) 12.442 4.221 ( 10.476 6.626 -1.075) 12.442 5.601 ( -4.086 -1.278 3.354) 5.438 5.601 ( 4.086 -1.278 3.354) 5.438 5.918 ( -2.059 -0.843 0.120) 2.228 5.918 ( 2.059 -0.843 0.120) 2.228 10.292 ( -21.331 -6.093 0.624) 22.193 10.292 ( 21.331 -6.093 0.624) 22.193 10.801 ( -23.253 -24.050 -0.052) 33.454 10.801 ( 23.253 -24.050 -0.052) 33.454 14.196 ( -6.925 17.886 -1.864) 19.270 14.196 ( 6.925 17.886 -1.864) 19.270 ======================= Grid point 535 (98/112) ======================= q-point: ( 0.17 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.748 ( 3.630 3.630 9.105) 10.453 1.942 ( 14.420 14.420 3.411) 20.676 2.600 ( 12.802 12.802 -9.120) 20.272 3.158 ( 1.906 1.906 -1.971) 3.339 3.550 ( 7.701 7.701 -0.963) 10.933 4.188 ( 2.008 2.008 3.290) 4.346 4.308 ( 3.742 3.742 -0.612) 5.328 4.404 ( 13.177 13.177 0.821) 18.653 4.959 ( 1.063 1.063 -2.294) 2.742 5.014 ( 1.005 1.005 -1.095) 1.794 5.913 ( -3.003 -3.003 -0.529) 4.279 6.023 ( -6.248 -6.248 3.090) 9.361 9.052 ( -2.945 -2.945 0.697) 4.223 9.613 ( -2.431 -2.431 -0.135) 3.441 11.939 ( -18.739 -18.739 -0.179) 26.502 12.390 ( -14.733 -14.733 8.307) 22.431 13.108 ( 37.825 37.825 -15.074) 55.576 14.780 ( -6.375 -6.375 0.993) 9.070 ======================= Grid point 536 (99/112) ======================= q-point: ( 0.25 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.906 ( 11.599 7.629 3.968) 14.439 2.294 ( 18.863 9.323 2.304) 21.167 2.821 ( 8.757 6.619 -8.126) 13.658 3.209 ( 3.095 -0.026 -1.219) 3.326 3.705 ( 7.523 9.441 -0.807) 12.099 4.163 ( -4.981 -0.131 1.278) 5.144 4.229 ( -4.886 18.452 1.129) 19.121 4.849 ( 17.970 2.052 4.019) 18.528 4.937 ( 0.899 5.073 -2.882) 5.904 5.109 ( 8.430 -0.309 -1.674) 8.600 5.845 ( -3.593 -4.894 -1.031) 6.159 5.921 ( -3.109 -1.198 2.681) 4.277 9.116 ( 8.446 -16.268 0.423) 18.334 9.579 ( -0.365 -4.547 0.000) 4.561 11.520 ( -22.061 -22.530 0.023) 31.532 11.926 ( -27.915 -20.171 4.169) 34.691 13.795 ( 27.730 30.930 -9.051) 42.515 14.710 ( -1.026 7.089 0.450) 7.177 ======================= Grid point 537 (100/112) ======================= q-point: ( 0.33 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.202 ( 16.614 8.937 0.502) 18.872 2.668 ( 16.353 6.539 0.563) 17.621 2.972 ( 6.677 4.247 -5.646) 9.721 3.282 ( 3.897 -1.421 -0.825) 4.230 3.834 ( 3.139 12.537 -0.269) 12.927 4.000 ( -9.750 1.753 3.754) 10.594 4.136 ( -2.955 13.405 -2.790) 14.007 4.788 ( -7.882 8.579 -0.885) 11.683 5.250 ( 12.574 0.880 5.595) 13.790 5.364 ( 15.770 -1.292 -4.141) 16.356 5.778 ( -2.501 -5.641 0.480) 6.190 5.901 ( 0.852 1.836 1.413) 2.469 9.368 ( 15.579 -25.585 0.032) 29.955 9.620 ( 4.969 -6.545 0.132) 8.219 11.043 ( -24.180 -22.689 0.385) 33.160 11.323 ( -29.809 -22.392 1.991) 37.336 14.240 ( 16.211 26.290 -5.709) 31.409 14.705 ( -0.146 14.573 -0.099) 14.575 ======================= Grid point 538 (101/112) ======================= q-point: ( 0.42 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.549 ( 16.254 7.771 -1.428) 18.073 2.882 ( 3.089 3.916 -2.925) 5.782 3.154 ( 11.889 5.988 -0.755) 13.334 3.365 ( 3.989 -2.317 -0.973) 4.714 3.744 ( -9.586 13.130 2.282) 16.416 3.796 ( -10.122 4.492 0.312) 11.079 4.199 ( 8.056 10.334 -2.440) 13.328 4.603 ( -9.863 9.509 -1.421) 13.774 5.448 ( 7.401 -1.505 4.357) 8.719 5.593 ( 3.299 -0.951 -2.384) 4.180 5.789 ( 5.321 -3.896 2.003) 6.892 5.929 ( 1.004 2.196 0.627) 2.495 9.733 ( 19.443 -27.296 -0.127) 33.513 9.800 ( 13.121 -12.053 0.265) 17.819 10.551 ( -23.310 -17.582 0.569) 29.203 10.732 ( -27.558 -27.507 0.621) 38.941 14.488 ( 8.760 23.810 -3.512) 25.612 14.686 ( -1.912 18.901 -0.894) 19.018 ======================= Grid point 539 (102/112) ======================= q-point: (-0.50 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.818 ( -8.825 5.220 -2.619) 10.582 2.818 ( 8.825 5.220 -2.619) 10.582 3.378 ( -6.603 1.724 -0.231) 6.828 3.378 ( 6.603 1.724 -0.231) 6.828 3.626 ( -2.951 9.293 0.769) 9.781 3.626 ( 2.951 9.293 0.769) 9.781 4.395 ( -10.267 9.931 -1.802) 14.397 4.395 ( 10.267 9.931 -1.802) 14.397 5.563 ( -4.009 -2.298 1.897) 4.995 5.563 ( 4.009 -2.298 1.897) 4.995 5.906 ( -3.778 0.129 0.602) 3.828 5.906 ( 3.778 0.129 0.602) 3.828 10.110 ( -19.065 -11.534 0.525) 22.289 10.110 ( 19.065 -11.534 0.525) 22.289 10.203 ( -23.765 -31.844 -0.057) 39.734 10.203 ( 23.765 -31.844 -0.057) 39.734 14.621 ( -4.604 21.712 -2.000) 22.284 14.621 ( 4.604 21.712 -2.000) 22.284 ======================= Grid point 549 (103/112) ======================= q-point: ( 0.25 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.127 ( 13.511 13.511 0.993) 19.134 2.542 ( 14.267 14.267 1.937) 20.270 2.943 ( 5.420 5.420 -6.596) 10.113 3.224 ( 1.432 1.432 -0.127) 2.029 3.888 ( 8.595 8.595 -0.554) 12.167 4.125 ( -3.847 -3.847 2.044) 5.812 4.483 ( 2.518 2.518 2.216) 4.195 4.995 ( 14.856 14.856 0.315) 21.012 5.072 ( 1.738 1.738 -1.528) 2.894 5.089 ( 3.770 3.770 0.191) 5.335 5.743 ( -4.658 -4.658 -1.795) 6.828 5.920 ( 1.343 1.343 1.840) 2.645 8.898 ( -4.622 -4.622 0.285) 6.542 9.498 ( -2.841 -2.841 0.113) 4.020 11.027 ( -25.107 -25.107 -0.102) 35.506 11.430 ( -27.217 -27.217 2.965) 38.604 14.353 ( 22.829 22.829 -6.651) 32.963 14.862 ( 7.210 7.210 0.022) 10.197 ======================= Grid point 550 (104/112) ======================= q-point: ( 0.33 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.435 ( 15.962 13.329 -0.764) 20.809 2.839 ( 13.109 10.084 0.435) 16.545 3.058 ( 6.635 4.145 -3.885) 8.734 3.266 ( 2.669 -0.080 0.473) 2.711 3.992 ( -6.230 -0.877 4.144) 7.533 4.055 ( 3.804 7.906 -1.103) 8.843 4.417 ( -5.000 10.754 -0.202) 11.861 4.976 ( -6.650 9.469 -0.950) 11.610 5.253 ( 8.437 -1.840 1.582) 8.779 5.376 ( 18.073 4.579 -0.632) 18.655 5.665 ( -2.710 -4.907 -1.547) 5.815 5.967 ( 2.632 4.345 1.439) 5.280 8.923 ( 6.807 -16.684 0.040) 18.019 9.483 ( 1.828 -6.421 0.109) 6.677 10.513 ( -24.600 -27.528 -0.059) 36.918 10.847 ( -28.982 -24.146 1.820) 37.767 14.726 ( 13.853 20.480 -4.764) 25.180 14.987 ( 4.686 12.418 -0.493) 13.282 ======================= Grid point 551 (105/112) ======================= q-point: ( 0.42 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.749 ( 13.834 11.343 -1.529) 17.954 2.999 ( 2.414 7.329 -2.271) 8.044 3.251 ( 10.534 3.619 0.792) 11.167 3.332 ( 3.751 -0.900 -0.177) 3.862 3.832 ( -6.872 1.785 3.435) 7.887 4.012 ( -8.795 8.638 0.478) 12.337 4.432 ( 6.917 11.889 -1.954) 13.893 4.813 ( -9.009 10.742 -1.409) 14.090 5.405 ( 6.363 -2.650 1.502) 7.055 5.572 ( -1.229 -1.529 -1.383) 2.400 5.743 ( 11.738 0.668 0.727) 11.780 5.999 ( -0.213 4.380 1.226) 4.554 9.163 ( 16.232 -24.635 -0.045) 29.502 9.586 ( 8.432 -10.834 0.099) 13.729 10.029 ( -22.881 -29.097 -0.077) 37.016 10.275 ( -25.775 -19.888 0.980) 32.571 14.937 ( 7.180 19.294 -3.325) 20.853 15.048 ( 1.186 15.796 -1.225) 15.888 ======================= Grid point 552 (106/112) ======================= q-point: (-0.50 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.962 ( -6.165 8.540 -1.931) 10.708 2.962 ( 6.165 8.540 -1.931) 10.708 3.380 ( -1.767 -0.326 0.884) 2.003 3.380 ( 1.767 -0.326 0.884) 2.003 3.818 ( -6.883 7.368 1.348) 10.172 3.818 ( 6.883 7.368 1.348) 10.172 4.616 ( -9.884 11.521 -1.744) 15.280 4.616 ( 9.884 11.521 -1.744) 15.280 5.512 ( -4.056 -2.629 0.349) 4.846 5.512 ( 4.056 -2.629 0.349) 4.846 5.936 ( -6.272 2.893 0.931) 6.969 5.936 ( 6.272 2.893 0.931) 6.969 9.565 ( -22.102 -28.885 -0.003) 36.371 9.565 ( 22.102 -28.885 -0.003) 36.371 9.838 ( -16.549 -15.005 0.317) 22.341 9.838 ( 16.549 -15.005 0.317) 22.341 15.034 ( -2.573 17.967 -2.174) 18.280 15.034 ( 2.573 17.967 -2.174) 18.280 ======================= Grid point 563 (107/112) ======================= q-point: ( 0.33 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.724 ( 14.322 14.322 -1.372) 20.301 3.066 ( 10.875 10.875 0.432) 15.385 3.145 ( 4.848 4.848 -2.809) 7.410 3.278 ( 1.171 1.171 1.699) 2.373 3.927 ( -4.672 -4.672 3.768) 7.606 4.177 ( 2.018 2.018 -0.150) 2.858 4.544 ( 3.777 3.777 -0.366) 5.355 5.146 ( 1.784 1.784 -1.569) 2.971 5.195 ( 1.809 1.809 1.181) 2.818 5.567 ( 12.562 12.562 0.203) 17.766 5.584 ( -2.915 -2.915 -2.205) 4.675 6.056 ( 3.683 3.683 1.348) 5.381 8.712 ( -3.662 -3.662 -0.023) 5.179 9.378 ( -3.264 -3.264 0.027) 4.616 9.962 ( -25.630 -25.630 -0.078) 36.246 10.339 ( -24.967 -24.967 1.221) 35.330 15.068 ( 12.961 12.961 -3.893) 18.739 15.200 ( 8.181 8.181 -0.990) 11.611 ======================= Grid point 564 (108/112) ======================= q-point: ( 0.42 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.995 ( 11.302 12.135 -1.012) 16.614 3.173 ( 1.390 9.207 -1.356) 9.410 3.308 ( 4.676 1.637 2.414) 5.511 3.329 ( 6.641 1.120 -0.534) 6.755 3.836 ( -2.638 -1.412 2.838) 4.124 4.097 ( -8.697 -0.306 0.420) 8.712 4.667 ( 8.417 10.984 -1.118) 13.883 5.033 ( -7.650 10.473 -0.954) 13.005 5.339 ( 6.993 -3.866 0.264) 7.995 5.528 ( -2.767 -2.375 -1.538) 3.957 5.830 ( 11.727 7.037 0.429) 13.683 6.092 ( -0.623 4.196 1.168) 4.400 8.772 ( 9.103 -12.981 -0.081) 15.855 9.370 ( 2.939 -9.619 0.024) 10.058 9.474 ( -22.108 -24.214 -0.131) 32.789 9.858 ( -21.013 -20.578 0.705) 29.419 15.264 ( 6.492 12.626 -3.101) 14.532 15.319 ( 3.478 10.557 -1.617) 11.232 ======================= Grid point 565 (109/112) ======================= q-point: (-0.50 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.153 ( -3.883 9.656 -0.562) 10.423 3.153 ( 3.883 9.656 -0.562) 10.423 3.380 ( -2.647 0.474 0.992) 2.866 3.380 ( 2.647 0.474 0.992) 2.867 3.899 ( -8.574 0.574 1.003) 8.651 3.899 ( 8.574 0.574 1.003) 8.651 4.856 ( -9.380 11.632 -1.137) 14.986 4.856 ( 9.380 11.632 -1.137) 14.986 5.457 ( -4.493 -2.828 -0.442) 5.327 5.457 ( 4.493 -2.828 -0.442) 5.327 6.020 ( -6.529 4.909 0.819) 8.210 6.020 ( 6.529 4.909 0.819) 8.210 9.058 ( -18.015 -19.917 -0.107) 26.856 9.058 ( 18.015 -19.917 -0.107) 26.856 9.517 ( -11.809 -15.647 0.245) 19.605 9.517 ( 11.809 -15.647 0.245) 19.605 15.342 ( -1.256 11.980 -2.340) 12.271 15.342 ( 1.256 11.980 -2.340) 12.271 ======================= Grid point 577 (110/112) ======================= q-point: ( 0.42 0.42 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.220 ( 8.757 8.757 1.877) 12.525 3.315 ( 0.642 0.642 3.137) 3.266 3.322 ( 3.897 3.897 -2.330) 5.984 3.408 ( 5.687 5.687 -1.156) 8.125 3.797 ( -1.139 -1.139 1.615) 2.281 4.016 ( -6.879 -6.879 0.198) 9.730 4.885 ( 10.303 10.303 -0.752) 14.590 5.208 ( 1.160 1.160 -1.303) 2.095 5.264 ( 1.491 1.491 0.500) 2.168 5.475 ( -3.150 -3.150 -1.165) 4.604 5.989 ( 7.646 7.646 0.371) 10.819 6.148 ( 0.780 0.780 0.903) 1.426 8.643 ( 0.271 0.271 -0.185) 0.426 9.050 ( -17.287 -17.287 -0.276) 24.450 9.221 ( -4.147 -4.147 0.065) 5.865 9.467 ( -16.385 -16.385 0.528) 23.178 15.456 ( 6.226 6.226 -2.819) 9.245 15.478 ( 4.985 4.985 -2.044) 7.340 ======================= Grid point 578 (111/112) ======================= q-point: (-0.50 0.42 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.306 ( -1.188 3.459 3.270) 4.906 3.306 ( 1.188 3.459 3.270) 4.906 3.431 ( -4.263 5.699 -1.928) 7.374 3.431 ( 4.263 5.699 -1.928) 7.374 3.858 ( -7.075 -3.884 0.348) 8.079 3.858 ( 7.075 -3.884 0.348) 8.079 5.081 ( -8.568 10.032 -0.706) 13.212 5.081 ( 8.568 10.032 -0.706) 13.212 5.387 ( -5.573 -4.202 -0.483) 6.996 5.387 ( 5.573 -4.202 -0.483) 6.996 6.114 ( -4.088 3.729 0.582) 5.564 6.114 ( 4.088 3.729 0.582) 5.564 8.762 ( -10.611 -9.060 -0.305) 13.956 8.762 ( 10.611 -9.060 -0.305) 13.956 9.233 ( -5.907 -11.084 0.292) 12.563 9.233 ( 5.907 -11.084 0.292) 12.563 15.524 ( -0.496 5.839 -2.462) 6.356 15.524 ( 0.496 5.839 -2.462) 6.356 ======================= Grid point 597 (112/112) ======================= q-point: (-0.50 -0.50 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.329 ( 0.000 0.000 3.715) 3.715 3.329 ( 0.000 0.000 3.715) 3.715 3.525 ( 0.000 0.000 -1.915) 1.915 3.525 ( 0.000 0.000 -1.915) 1.915 3.795 ( -0.000 -0.000 -0.107) 0.107 3.795 ( 0.000 0.000 -0.107) 0.107 5.233 ( 0.000 0.000 -1.127) 1.127 5.233 ( 0.000 0.000 -1.127) 1.127 5.299 ( -0.000 -0.000 0.151) 0.151 5.299 ( 0.000 0.000 0.151) 0.151 6.155 ( 0.000 0.000 0.482) 0.482 6.155 ( 0.000 0.000 0.482) 0.482 8.674 ( 0.000 0.000 -0.445) 0.445 8.674 ( 0.000 0.000 -0.445) 0.445 9.110 ( 0.000 0.000 0.369) 0.369 9.110 ( 0.000 0.000 0.369) 0.369 15.583 ( 0.000 0.000 -2.507) 2.507 15.583 ( 0.000 0.000 -2.507) 2.507 =================== 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 3/18144 10.0 2085.136 2085.136 1848.654 0.000 0.000 0.000 3/18144 20.0 608.928 608.928 244.040 -0.000 -0.000 0.000 3/18144 30.0 199.390 199.390 67.454 -0.000 -0.000 0.000 3/18144 40.0 96.438 96.438 31.232 -0.000 -0.000 0.000 3/18144 50.0 60.247 60.247 19.077 -0.000 -0.000 0.000 3/18144 60.0 43.475 43.475 13.580 -0.000 -0.000 0.000 3/18144 70.0 34.112 34.112 10.562 -0.000 -0.000 0.000 3/18144 80.0 28.208 28.208 8.674 -0.000 -0.000 0.000 3/18144 90.0 24.163 24.163 7.384 -0.000 -0.000 0.000 3/18144 100.0 21.222 21.222 6.445 -0.000 -0.000 0.000 3/18144 110.0 18.982 18.982 5.730 -0.000 -0.000 0.000 3/18144 120.0 17.217 17.217 5.166 -0.000 -0.000 0.000 3/18144 130.0 15.783 15.783 4.710 -0.000 -0.000 0.000 3/18144 140.0 14.593 14.593 4.332 -0.000 -0.000 0.000 3/18144 150.0 13.586 13.586 4.014 -0.000 -0.000 0.000 3/18144 160.0 12.720 12.720 3.742 -0.000 -0.000 0.000 3/18144 170.0 11.966 11.966 3.506 -0.000 -0.000 0.000 3/18144 180.0 11.301 11.301 3.300 -0.000 -0.000 0.000 3/18144 190.0 10.711 10.711 3.118 -0.000 -0.000 0.000 3/18144 200.0 10.183 10.183 2.956 -0.000 -0.000 0.000 3/18144 210.0 9.706 9.706 2.810 -0.000 -0.000 0.000 3/18144 220.0 9.274 9.274 2.679 -0.000 -0.000 0.000 3/18144 230.0 8.879 8.879 2.560 -0.000 -0.000 0.000 3/18144 240.0 8.518 8.518 2.451 -0.000 -0.000 0.000 3/18144 250.0 8.186 8.186 2.352 -0.000 -0.000 0.000 3/18144 260.0 7.879 7.879 2.260 -0.000 -0.000 0.000 3/18144 270.0 7.594 7.594 2.176 -0.000 -0.000 0.000 3/18144 280.0 7.330 7.330 2.097 -0.000 -0.000 0.000 3/18144 290.0 7.084 7.084 2.025 -0.000 -0.000 0.000 3/18144 300.0 6.854 6.854 1.957 -0.000 -0.000 0.000 3/18144 310.0 6.638 6.638 1.894 -0.000 -0.000 0.000 3/18144 320.0 6.436 6.436 1.835 -0.000 -0.000 0.000 3/18144 330.0 6.246 6.246 1.779 -0.000 -0.000 0.000 3/18144 340.0 6.066 6.066 1.727 -0.000 -0.000 0.000 3/18144 350.0 5.897 5.897 1.677 -0.000 -0.000 0.000 3/18144 360.0 5.737 5.737 1.631 -0.000 -0.000 0.000 3/18144 370.0 5.586 5.586 1.587 -0.000 -0.000 0.000 3/18144 380.0 5.442 5.442 1.545 -0.000 -0.000 0.000 3/18144 390.0 5.305 5.305 1.506 -0.000 -0.000 0.000 3/18144 400.0 5.176 5.176 1.468 -0.000 -0.000 0.000 3/18144 410.0 5.052 5.052 1.433 -0.000 -0.000 0.000 3/18144 420.0 4.934 4.934 1.399 -0.000 -0.000 0.000 3/18144 430.0 4.822 4.822 1.366 -0.000 -0.000 0.000 3/18144 440.0 4.714 4.714 1.336 -0.000 -0.000 0.000 3/18144 450.0 4.611 4.611 1.306 -0.000 -0.000 0.000 3/18144 460.0 4.513 4.513 1.278 -0.000 -0.000 0.000 3/18144 470.0 4.419 4.419 1.251 -0.000 -0.000 0.000 3/18144 480.0 4.328 4.328 1.225 -0.000 -0.000 0.000 3/18144 490.0 4.241 4.241 1.200 -0.000 -0.000 0.000 3/18144 500.0 4.158 4.158 1.176 -0.000 -0.000 0.000 3/18144 510.0 4.078 4.078 1.153 -0.000 -0.000 0.000 3/18144 520.0 4.001 4.001 1.131 -0.000 -0.000 0.000 3/18144 530.0 3.926 3.926 1.110 -0.000 -0.000 0.000 3/18144 540.0 3.855 3.855 1.090 -0.000 -0.000 0.000 3/18144 550.0 3.786 3.786 1.070 -0.000 -0.000 0.000 3/18144 560.0 3.719 3.719 1.051 -0.000 -0.000 0.000 3/18144 570.0 3.655 3.655 1.033 -0.000 -0.000 0.000 3/18144 580.0 3.593 3.593 1.015 -0.000 -0.000 0.000 3/18144 590.0 3.533 3.533 0.998 -0.000 -0.000 0.000 3/18144 600.0 3.474 3.474 0.981 -0.000 -0.000 0.000 3/18144 610.0 3.418 3.418 0.965 -0.000 -0.000 0.000 3/18144 620.0 3.364 3.364 0.950 -0.000 -0.000 0.000 3/18144 630.0 3.311 3.311 0.935 -0.000 -0.000 0.000 3/18144 640.0 3.260 3.260 0.920 -0.000 -0.000 0.000 3/18144 650.0 3.210 3.210 0.906 -0.000 -0.000 0.000 3/18144 660.0 3.162 3.162 0.893 -0.000 -0.000 0.000 3/18144 670.0 3.116 3.116 0.879 -0.000 -0.000 0.000 3/18144 680.0 3.070 3.070 0.867 -0.000 -0.000 0.000 3/18144 690.0 3.026 3.026 0.854 -0.000 -0.000 0.000 3/18144 700.0 2.984 2.984 0.842 -0.000 -0.000 0.000 3/18144 710.0 2.942 2.942 0.830 -0.000 -0.000 0.000 3/18144 720.0 2.902 2.902 0.819 -0.000 -0.000 0.000 3/18144 730.0 2.862 2.862 0.808 -0.000 -0.000 0.000 3/18144 740.0 2.824 2.824 0.797 -0.000 -0.000 0.000 3/18144 750.0 2.787 2.787 0.786 -0.000 -0.000 0.000 3/18144 760.0 2.751 2.751 0.776 -0.000 -0.000 0.000 3/18144 770.0 2.715 2.715 0.766 -0.000 -0.000 0.000 3/18144 780.0 2.681 2.681 0.756 -0.000 -0.000 0.000 3/18144 790.0 2.647 2.647 0.747 -0.000 -0.000 0.000 3/18144 800.0 2.614 2.614 0.737 -0.000 -0.000 0.000 3/18144 810.0 2.582 2.582 0.728 -0.000 -0.000 0.000 3/18144 820.0 2.551 2.551 0.719 -0.000 -0.000 0.000 3/18144 830.0 2.521 2.521 0.711 -0.000 -0.000 0.000 3/18144 840.0 2.491 2.491 0.702 -0.000 -0.000 0.000 3/18144 850.0 2.462 2.462 0.694 -0.000 -0.000 0.000 3/18144 860.0 2.433 2.433 0.686 -0.000 -0.000 0.000 3/18144 870.0 2.406 2.406 0.678 -0.000 -0.000 0.000 3/18144 880.0 2.379 2.379 0.671 -0.000 -0.000 0.000 3/18144 890.0 2.352 2.352 0.663 -0.000 -0.000 0.000 3/18144 900.0 2.326 2.326 0.656 -0.000 -0.000 0.000 3/18144 910.0 2.301 2.301 0.649 -0.000 -0.000 0.000 3/18144 920.0 2.276 2.276 0.642 -0.000 -0.000 0.000 3/18144 930.0 2.252 2.252 0.635 -0.000 -0.000 0.000 3/18144 940.0 2.228 2.228 0.628 -0.000 -0.000 0.000 3/18144 950.0 2.205 2.205 0.621 -0.000 -0.000 0.000 3/18144 960.0 2.182 2.182 0.615 -0.000 -0.000 0.000 3/18144 970.0 2.160 2.160 0.609 -0.000 -0.000 0.000 3/18144 980.0 2.138 2.138 0.602 -0.000 -0.000 0.000 3/18144 990.0 2.116 2.116 0.596 -0.000 -0.000 0.000 3/18144 1000.0 2.095 2.095 0.590 -0.000 -0.000 0.000 3/18144 Thermal conductivity related properties were written into "kappa-m12127.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:17:18]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|