----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:17:34]------------------------- 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 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.074086804999999 2.074086804999999 6.439474485000000 b 2.074086804999999 -2.074086804999999 6.439474485000000 c 2.074086804999999 2.074086804999999 -6.439474485000000 Atomic positions (fractional): *1 N 0.14149288185046 0.14149288185046 0.00000000000000 14.007 2 N 0.85850711814954 0.85850711814954 0.00000000000000 14.007 *3 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 *4 Ba 0.34531669490205 0.34531669490205 0.00000000000000 137.327 5 Ba 0.65468330509795 0.65468330509795 0.00000000000000 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.148173609999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.148173609999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.878948970000000 Atomic positions (fractional): *1 N 0.00000000000000 0.00000000000000 0.14149288185046 14.007 > 1 2 N 0.50000000000000 0.50000000000000 0.35850711814954 14.007 > 2 3 N 0.50000000000000 0.50000000000000 0.64149288185046 14.007 > 1 4 N 0.00000000000000 0.00000000000000 0.85850711814954 14.007 > 2 *5 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 3 6 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 3 *7 Ba 0.00000000000000 0.00000000000000 0.34531669490205 137.327 > 4 8 Ba 0.50000000000000 0.50000000000000 0.15468330509795 137.327 > 5 9 Ba 0.50000000000000 0.50000000000000 0.84531669490205 137.327 > 4 10 Ba 0.00000000000000 0.00000000000000 0.65468330509795 137.327 > 5 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.444520829999997 0.000000000000000 0.000000000000000 b 0.000000000000000 12.444520829999997 0.000000000000000 c 0.000000000000000 0.000000000000000 12.878948970000000 Atomic positions (fractional): *1 N 0.00000000000000 0.00000000000000 0.14149288185046 14.007 > 1 2 N 0.33333333333333 0.00000000000000 0.14149288185046 14.007 > 1 3 N 0.66666666666667 0.00000000000000 0.14149288185046 14.007 > 1 4 N 0.00000000000000 0.33333333333333 0.14149288185046 14.007 > 1 5 N 0.33333333333333 0.33333333333333 0.14149288185046 14.007 > 1 6 N 0.66666666666667 0.33333333333333 0.14149288185046 14.007 > 1 7 N 0.00000000000000 0.66666666666667 0.14149288185046 14.007 > 1 8 N 0.33333333333333 0.66666666666667 0.14149288185046 14.007 > 1 9 N 0.66666666666667 0.66666666666667 0.14149288185046 14.007 > 1 10 N 0.16666666666667 0.16666666666667 0.35850711814954 14.007 > 2 11 N 0.50000000000000 0.16666666666667 0.35850711814954 14.007 > 2 12 N 0.83333333333333 0.16666666666667 0.35850711814954 14.007 > 2 13 N 0.16666666666667 0.50000000000000 0.35850711814954 14.007 > 2 14 N 0.50000000000000 0.50000000000000 0.35850711814954 14.007 > 2 15 N 0.83333333333333 0.50000000000000 0.35850711814954 14.007 > 2 16 N 0.16666666666667 0.83333333333333 0.35850711814954 14.007 > 2 17 N 0.50000000000000 0.83333333333333 0.35850711814954 14.007 > 2 18 N 0.83333333333333 0.83333333333333 0.35850711814954 14.007 > 2 19 N 0.16666666666667 0.16666666666667 0.64149288185046 14.007 > 1 20 N 0.50000000000000 0.16666666666667 0.64149288185046 14.007 > 1 21 N 0.83333333333333 0.16666666666667 0.64149288185046 14.007 > 1 22 N 0.16666666666667 0.50000000000000 0.64149288185046 14.007 > 1 23 N 0.50000000000000 0.50000000000000 0.64149288185046 14.007 > 1 24 N 0.83333333333333 0.50000000000000 0.64149288185046 14.007 > 1 25 N 0.16666666666667 0.83333333333333 0.64149288185046 14.007 > 1 26 N 0.50000000000000 0.83333333333333 0.64149288185046 14.007 > 1 27 N 0.83333333333333 0.83333333333333 0.64149288185046 14.007 > 1 28 N 0.00000000000000 0.00000000000000 0.85850711814954 14.007 > 2 29 N 0.33333333333333 0.00000000000000 0.85850711814954 14.007 > 2 30 N 0.66666666666667 0.00000000000000 0.85850711814954 14.007 > 2 31 N 0.00000000000000 0.33333333333333 0.85850711814954 14.007 > 2 32 N 0.33333333333333 0.33333333333333 0.85850711814954 14.007 > 2 33 N 0.66666666666667 0.33333333333333 0.85850711814954 14.007 > 2 34 N 0.00000000000000 0.66666666666667 0.85850711814954 14.007 > 2 35 N 0.33333333333333 0.66666666666667 0.85850711814954 14.007 > 2 36 N 0.66666666666667 0.66666666666667 0.85850711814954 14.007 > 2 *37 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 3 38 Zn 0.33333333333333 0.00000000000000 0.00000000000000 65.380 > 3 39 Zn 0.66666666666667 0.00000000000000 0.00000000000000 65.380 > 3 40 Zn 0.00000000000000 0.33333333333333 0.00000000000000 65.380 > 3 41 Zn 0.33333333333333 0.33333333333333 0.00000000000000 65.380 > 3 42 Zn 0.66666666666667 0.33333333333333 0.00000000000000 65.380 > 3 43 Zn 0.00000000000000 0.66666666666667 0.00000000000000 65.380 > 3 44 Zn 0.33333333333333 0.66666666666667 0.00000000000000 65.380 > 3 45 Zn 0.66666666666667 0.66666666666667 0.00000000000000 65.380 > 3 46 Zn 0.16666666666667 0.16666666666667 0.50000000000000 65.380 > 3 47 Zn 0.50000000000000 0.16666666666667 0.50000000000000 65.380 > 3 48 Zn 0.83333333333333 0.16666666666667 0.50000000000000 65.380 > 3 49 Zn 0.16666666666667 0.50000000000000 0.50000000000000 65.380 > 3 50 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 3 51 Zn 0.83333333333333 0.50000000000000 0.50000000000000 65.380 > 3 52 Zn 0.16666666666667 0.83333333333333 0.50000000000000 65.380 > 3 53 Zn 0.50000000000000 0.83333333333333 0.50000000000000 65.380 > 3 54 Zn 0.83333333333333 0.83333333333333 0.50000000000000 65.380 > 3 *55 Ba 0.00000000000000 0.00000000000000 0.34531669490205 137.327 > 4 56 Ba 0.33333333333333 0.00000000000000 0.34531669490205 137.327 > 4 57 Ba 0.66666666666667 0.00000000000000 0.34531669490205 137.327 > 4 58 Ba 0.00000000000000 0.33333333333333 0.34531669490205 137.327 > 4 59 Ba 0.33333333333333 0.33333333333333 0.34531669490205 137.327 > 4 60 Ba 0.66666666666667 0.33333333333333 0.34531669490205 137.327 > 4 61 Ba 0.00000000000000 0.66666666666667 0.34531669490205 137.327 > 4 62 Ba 0.33333333333333 0.66666666666667 0.34531669490205 137.327 > 4 63 Ba 0.66666666666667 0.66666666666667 0.34531669490205 137.327 > 4 64 Ba 0.16666666666667 0.16666666666667 0.15468330509795 137.327 > 5 65 Ba 0.50000000000000 0.16666666666667 0.15468330509795 137.327 > 5 66 Ba 0.83333333333333 0.16666666666667 0.15468330509795 137.327 > 5 67 Ba 0.16666666666667 0.50000000000000 0.15468330509795 137.327 > 5 68 Ba 0.50000000000000 0.50000000000000 0.15468330509795 137.327 > 5 69 Ba 0.83333333333333 0.50000000000000 0.15468330509795 137.327 > 5 70 Ba 0.16666666666667 0.83333333333333 0.15468330509795 137.327 > 5 71 Ba 0.50000000000000 0.83333333333333 0.15468330509795 137.327 > 5 72 Ba 0.83333333333333 0.83333333333333 0.15468330509795 137.327 > 5 73 Ba 0.16666666666667 0.16666666666667 0.84531669490205 137.327 > 4 74 Ba 0.50000000000000 0.16666666666667 0.84531669490205 137.327 > 4 75 Ba 0.83333333333333 0.16666666666667 0.84531669490205 137.327 > 4 76 Ba 0.16666666666667 0.50000000000000 0.84531669490205 137.327 > 4 77 Ba 0.50000000000000 0.50000000000000 0.84531669490205 137.327 > 4 78 Ba 0.83333333333333 0.50000000000000 0.84531669490205 137.327 > 4 79 Ba 0.16666666666667 0.83333333333333 0.84531669490205 137.327 > 4 80 Ba 0.50000000000000 0.83333333333333 0.84531669490205 137.327 > 4 81 Ba 0.83333333333333 0.83333333333333 0.84531669490205 137.327 > 4 82 Ba 0.00000000000000 0.00000000000000 0.65468330509795 137.327 > 5 83 Ba 0.33333333333333 0.00000000000000 0.65468330509795 137.327 > 5 84 Ba 0.66666666666667 0.00000000000000 0.65468330509795 137.327 > 5 85 Ba 0.00000000000000 0.33333333333333 0.65468330509795 137.327 > 5 86 Ba 0.33333333333333 0.33333333333333 0.65468330509795 137.327 > 5 87 Ba 0.66666666666667 0.33333333333333 0.65468330509795 137.327 > 5 88 Ba 0.00000000000000 0.66666666666667 0.65468330509795 137.327 > 5 89 Ba 0.33333333333333 0.66666666666667 0.65468330509795 137.327 > 5 90 Ba 0.66666666666667 0.66666666666667 0.65468330509795 137.327 > 5 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.6117802 0.0000000 0.0000000 0.0000000 6.6117802 0.0000000 0.0000000 0.0000000 11.4586712 -------------------------- Born effective charges -------------------------- 1 N -2.6373880 0.0000000 0.0000000 0.0000000 -2.6373880 0.0000000 0.0000000 0.0000000 -5.0035214 2 N -2.6373880 0.0000000 0.0000000 0.0000000 -2.6373880 0.0000000 0.0000000 0.0000000 -5.0035214 3 Zn -0.3226073 0.0000000 0.0000000 0.0000000 -0.3226073 0.0000000 0.0000000 0.0000000 2.5036294 4 Ba 2.7986917 0.0000000 0.0000000 0.0000000 2.7986917 0.0000000 0.0000000 0.0000000 3.7517067 5 Ba 2.7986917 0.0000000 0.0000000 0.0000000 2.7986917 0.0000000 0.0000000 0.0000000 3.7517067 ---------------------------------------------------------------------------- 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: 270/270 Permutation basis: 2562/2562 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 192 Number of blocks in projector: 192 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 54 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 48 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 16 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (192, 186), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (16, 16), data: True |-- (48, 48), data: True |-- (54, 51), data: True |-- (72, 69), data: True ----- Solver_atoms: 1 -- 90 / 90 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 80 / 80 - Time: 0.073 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.077 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 270/270 Permutation basis: 2562/2562 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 192 Number of blocks in projector: 192 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 54 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 48 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 16 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (192, 186), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (16, 16), data: True |-- (48, 48), data: True |-- (54, 51), data: True |-- (72, 69), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:17:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:17:37]------------------------- 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 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.074086804999999 2.074086804999999 6.439474485000000 b 2.074086804999999 -2.074086804999999 6.439474485000000 c 2.074086804999999 2.074086804999999 -6.439474485000000 Atomic positions (fractional): 1 N 0.14149288185046 0.14149288185046 0.00000000000000 14.007 2 N 0.85850711814954 0.85850711814954 0.00000000000000 14.007 3 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 4 Ba 0.34531669490205 0.34531669490205 0.00000000000000 137.327 5 Ba 0.65468330509795 0.65468330509795 0.00000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.444520829999997 0.000000000000000 0.000000000000000 b 0.000000000000000 12.444520829999997 0.000000000000000 c 0.000000000000000 0.000000000000000 12.878948970000000 Atomic positions (fractional): 1 N 0.00000000000000 0.00000000000000 0.14149288185046 14.007 > 1 2 N 0.33333333333333 0.00000000000000 0.14149288185046 14.007 > 1 3 N 0.66666666666667 0.00000000000000 0.14149288185046 14.007 > 1 4 N 0.00000000000000 0.33333333333333 0.14149288185046 14.007 > 1 5 N 0.33333333333333 0.33333333333333 0.14149288185046 14.007 > 1 6 N 0.66666666666667 0.33333333333333 0.14149288185046 14.007 > 1 7 N 0.00000000000000 0.66666666666667 0.14149288185046 14.007 > 1 8 N 0.33333333333333 0.66666666666667 0.14149288185046 14.007 > 1 9 N 0.66666666666667 0.66666666666667 0.14149288185046 14.007 > 1 10 N 0.16666666666667 0.16666666666667 0.35850711814954 14.007 > 10 11 N 0.50000000000000 0.16666666666667 0.35850711814954 14.007 > 10 12 N 0.83333333333333 0.16666666666667 0.35850711814954 14.007 > 10 13 N 0.16666666666667 0.50000000000000 0.35850711814954 14.007 > 10 14 N 0.50000000000000 0.50000000000000 0.35850711814954 14.007 > 10 15 N 0.83333333333333 0.50000000000000 0.35850711814954 14.007 > 10 16 N 0.16666666666667 0.83333333333333 0.35850711814954 14.007 > 10 17 N 0.50000000000000 0.83333333333333 0.35850711814954 14.007 > 10 18 N 0.83333333333333 0.83333333333333 0.35850711814954 14.007 > 10 19 N 0.16666666666667 0.16666666666667 0.64149288185046 14.007 > 1 20 N 0.50000000000000 0.16666666666667 0.64149288185046 14.007 > 1 21 N 0.83333333333333 0.16666666666667 0.64149288185046 14.007 > 1 22 N 0.16666666666667 0.50000000000000 0.64149288185046 14.007 > 1 23 N 0.50000000000000 0.50000000000000 0.64149288185046 14.007 > 1 24 N 0.83333333333333 0.50000000000000 0.64149288185046 14.007 > 1 25 N 0.16666666666667 0.83333333333333 0.64149288185046 14.007 > 1 26 N 0.50000000000000 0.83333333333333 0.64149288185046 14.007 > 1 27 N 0.83333333333333 0.83333333333333 0.64149288185046 14.007 > 1 28 N 0.00000000000000 0.00000000000000 0.85850711814954 14.007 > 10 29 N 0.33333333333333 0.00000000000000 0.85850711814954 14.007 > 10 30 N 0.66666666666667 0.00000000000000 0.85850711814954 14.007 > 10 31 N 0.00000000000000 0.33333333333333 0.85850711814954 14.007 > 10 32 N 0.33333333333333 0.33333333333333 0.85850711814954 14.007 > 10 33 N 0.66666666666667 0.33333333333333 0.85850711814954 14.007 > 10 34 N 0.00000000000000 0.66666666666667 0.85850711814954 14.007 > 10 35 N 0.33333333333333 0.66666666666667 0.85850711814954 14.007 > 10 36 N 0.66666666666667 0.66666666666667 0.85850711814954 14.007 > 10 37 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 37 38 Zn 0.33333333333333 0.00000000000000 0.00000000000000 65.380 > 37 39 Zn 0.66666666666667 0.00000000000000 0.00000000000000 65.380 > 37 40 Zn 0.00000000000000 0.33333333333333 0.00000000000000 65.380 > 37 41 Zn 0.33333333333333 0.33333333333333 0.00000000000000 65.380 > 37 42 Zn 0.66666666666667 0.33333333333333 0.00000000000000 65.380 > 37 43 Zn 0.00000000000000 0.66666666666667 0.00000000000000 65.380 > 37 44 Zn 0.33333333333333 0.66666666666667 0.00000000000000 65.380 > 37 45 Zn 0.66666666666667 0.66666666666667 0.00000000000000 65.380 > 37 46 Zn 0.16666666666667 0.16666666666667 0.50000000000000 65.380 > 37 47 Zn 0.50000000000000 0.16666666666667 0.50000000000000 65.380 > 37 48 Zn 0.83333333333333 0.16666666666667 0.50000000000000 65.380 > 37 49 Zn 0.16666666666667 0.50000000000000 0.50000000000000 65.380 > 37 50 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 37 51 Zn 0.83333333333333 0.50000000000000 0.50000000000000 65.380 > 37 52 Zn 0.16666666666667 0.83333333333333 0.50000000000000 65.380 > 37 53 Zn 0.50000000000000 0.83333333333333 0.50000000000000 65.380 > 37 54 Zn 0.83333333333333 0.83333333333333 0.50000000000000 65.380 > 37 55 Ba 0.00000000000000 0.00000000000000 0.34531669490205 137.327 > 55 56 Ba 0.33333333333333 0.00000000000000 0.34531669490205 137.327 > 55 57 Ba 0.66666666666667 0.00000000000000 0.34531669490205 137.327 > 55 58 Ba 0.00000000000000 0.33333333333333 0.34531669490205 137.327 > 55 59 Ba 0.33333333333333 0.33333333333333 0.34531669490205 137.327 > 55 60 Ba 0.66666666666667 0.33333333333333 0.34531669490205 137.327 > 55 61 Ba 0.00000000000000 0.66666666666667 0.34531669490205 137.327 > 55 62 Ba 0.33333333333333 0.66666666666667 0.34531669490205 137.327 > 55 63 Ba 0.66666666666667 0.66666666666667 0.34531669490205 137.327 > 55 64 Ba 0.16666666666667 0.16666666666667 0.15468330509795 137.327 > 64 65 Ba 0.50000000000000 0.16666666666667 0.15468330509795 137.327 > 64 66 Ba 0.83333333333333 0.16666666666667 0.15468330509795 137.327 > 64 67 Ba 0.16666666666667 0.50000000000000 0.15468330509795 137.327 > 64 68 Ba 0.50000000000000 0.50000000000000 0.15468330509795 137.327 > 64 69 Ba 0.83333333333333 0.50000000000000 0.15468330509795 137.327 > 64 70 Ba 0.16666666666667 0.83333333333333 0.15468330509795 137.327 > 64 71 Ba 0.50000000000000 0.83333333333333 0.15468330509795 137.327 > 64 72 Ba 0.83333333333333 0.83333333333333 0.15468330509795 137.327 > 64 73 Ba 0.16666666666667 0.16666666666667 0.84531669490205 137.327 > 55 74 Ba 0.50000000000000 0.16666666666667 0.84531669490205 137.327 > 55 75 Ba 0.83333333333333 0.16666666666667 0.84531669490205 137.327 > 55 76 Ba 0.16666666666667 0.50000000000000 0.84531669490205 137.327 > 55 77 Ba 0.50000000000000 0.50000000000000 0.84531669490205 137.327 > 55 78 Ba 0.83333333333333 0.50000000000000 0.84531669490205 137.327 > 55 79 Ba 0.16666666666667 0.83333333333333 0.84531669490205 137.327 > 55 80 Ba 0.50000000000000 0.83333333333333 0.84531669490205 137.327 > 55 81 Ba 0.83333333333333 0.83333333333333 0.84531669490205 137.327 > 55 82 Ba 0.00000000000000 0.00000000000000 0.65468330509795 137.327 > 64 83 Ba 0.33333333333333 0.00000000000000 0.65468330509795 137.327 > 64 84 Ba 0.66666666666667 0.00000000000000 0.65468330509795 137.327 > 64 85 Ba 0.00000000000000 0.33333333333333 0.65468330509795 137.327 > 64 86 Ba 0.33333333333333 0.33333333333333 0.65468330509795 137.327 > 64 87 Ba 0.66666666666667 0.33333333333333 0.65468330509795 137.327 > 64 88 Ba 0.00000000000000 0.66666666666667 0.65468330509795 137.327 > 64 89 Ba 0.33333333333333 0.66666666666667 0.65468330509795 137.327 > 64 90 Ba 0.66666666666667 0.66666666666667 0.65468330509795 137.327 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.6117802 0.0000000 0.0000000 0.0000000 6.6117802 0.0000000 0.0000000 0.0000000 11.4586712 -------------------------- Born effective charges -------------------------- 1 N -2.6373880 0.0000000 0.0000000 0.0000000 -2.6373880 0.0000000 0.0000000 0.0000000 -5.0035214 2 N -2.6373880 0.0000000 0.0000000 0.0000000 -2.6373880 0.0000000 0.0000000 0.0000000 -5.0035214 3 Zn -0.3226073 0.0000000 0.0000000 0.0000000 -0.3226073 0.0000000 0.0000000 0.0000000 2.5036294 4 Ba 2.7986917 0.0000000 0.0000000 0.0000000 2.7986917 0.0000000 0.0000000 0.0000000 3.7517067 5 Ba 2.7986917 0.0000000 0.0000000 0.0000000 2.7986917 0.0000000 0.0000000 0.0000000 3.7517067 ---------------------------------------------------------------------------- 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[ 55, 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 (yyz) -0.00000000 (yyz) -0.00000000 (yzy) 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 2026-01-07 23:17:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:17:41]------------------------- 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 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.074086804999999 2.074086804999999 6.439474485000000 b 2.074086804999999 -2.074086804999999 6.439474485000000 c 2.074086804999999 2.074086804999999 -6.439474485000000 Atomic positions (fractional): 1 N 0.14149288185046 0.14149288185046 0.00000000000000 14.007 2 N 0.85850711814954 0.85850711814954 0.00000000000000 14.007 3 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 4 Ba 0.34531669490205 0.34531669490205 0.00000000000000 137.327 5 Ba 0.65468330509795 0.65468330509795 0.00000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.444520829999997 0.000000000000000 0.000000000000000 b 0.000000000000000 12.444520829999997 0.000000000000000 c 0.000000000000000 0.000000000000000 12.878948970000000 Atomic positions (fractional): 1 N 0.00000000000000 0.00000000000000 0.14149288185046 14.007 > 1 2 N 0.33333333333333 0.00000000000000 0.14149288185046 14.007 > 1 3 N 0.66666666666667 0.00000000000000 0.14149288185046 14.007 > 1 4 N 0.00000000000000 0.33333333333333 0.14149288185046 14.007 > 1 5 N 0.33333333333333 0.33333333333333 0.14149288185046 14.007 > 1 6 N 0.66666666666667 0.33333333333333 0.14149288185046 14.007 > 1 7 N 0.00000000000000 0.66666666666667 0.14149288185046 14.007 > 1 8 N 0.33333333333333 0.66666666666667 0.14149288185046 14.007 > 1 9 N 0.66666666666667 0.66666666666667 0.14149288185046 14.007 > 1 10 N 0.16666666666667 0.16666666666667 0.35850711814954 14.007 > 10 11 N 0.50000000000000 0.16666666666667 0.35850711814954 14.007 > 10 12 N 0.83333333333333 0.16666666666667 0.35850711814954 14.007 > 10 13 N 0.16666666666667 0.50000000000000 0.35850711814954 14.007 > 10 14 N 0.50000000000000 0.50000000000000 0.35850711814954 14.007 > 10 15 N 0.83333333333333 0.50000000000000 0.35850711814954 14.007 > 10 16 N 0.16666666666667 0.83333333333333 0.35850711814954 14.007 > 10 17 N 0.50000000000000 0.83333333333333 0.35850711814954 14.007 > 10 18 N 0.83333333333333 0.83333333333333 0.35850711814954 14.007 > 10 19 N 0.16666666666667 0.16666666666667 0.64149288185046 14.007 > 1 20 N 0.50000000000000 0.16666666666667 0.64149288185046 14.007 > 1 21 N 0.83333333333333 0.16666666666667 0.64149288185046 14.007 > 1 22 N 0.16666666666667 0.50000000000000 0.64149288185046 14.007 > 1 23 N 0.50000000000000 0.50000000000000 0.64149288185046 14.007 > 1 24 N 0.83333333333333 0.50000000000000 0.64149288185046 14.007 > 1 25 N 0.16666666666667 0.83333333333333 0.64149288185046 14.007 > 1 26 N 0.50000000000000 0.83333333333333 0.64149288185046 14.007 > 1 27 N 0.83333333333333 0.83333333333333 0.64149288185046 14.007 > 1 28 N 0.00000000000000 0.00000000000000 0.85850711814954 14.007 > 10 29 N 0.33333333333333 0.00000000000000 0.85850711814954 14.007 > 10 30 N 0.66666666666667 0.00000000000000 0.85850711814954 14.007 > 10 31 N 0.00000000000000 0.33333333333333 0.85850711814954 14.007 > 10 32 N 0.33333333333333 0.33333333333333 0.85850711814954 14.007 > 10 33 N 0.66666666666667 0.33333333333333 0.85850711814954 14.007 > 10 34 N 0.00000000000000 0.66666666666667 0.85850711814954 14.007 > 10 35 N 0.33333333333333 0.66666666666667 0.85850711814954 14.007 > 10 36 N 0.66666666666667 0.66666666666667 0.85850711814954 14.007 > 10 37 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 37 38 Zn 0.33333333333333 0.00000000000000 0.00000000000000 65.380 > 37 39 Zn 0.66666666666667 0.00000000000000 0.00000000000000 65.380 > 37 40 Zn 0.00000000000000 0.33333333333333 0.00000000000000 65.380 > 37 41 Zn 0.33333333333333 0.33333333333333 0.00000000000000 65.380 > 37 42 Zn 0.66666666666667 0.33333333333333 0.00000000000000 65.380 > 37 43 Zn 0.00000000000000 0.66666666666667 0.00000000000000 65.380 > 37 44 Zn 0.33333333333333 0.66666666666667 0.00000000000000 65.380 > 37 45 Zn 0.66666666666667 0.66666666666667 0.00000000000000 65.380 > 37 46 Zn 0.16666666666667 0.16666666666667 0.50000000000000 65.380 > 37 47 Zn 0.50000000000000 0.16666666666667 0.50000000000000 65.380 > 37 48 Zn 0.83333333333333 0.16666666666667 0.50000000000000 65.380 > 37 49 Zn 0.16666666666667 0.50000000000000 0.50000000000000 65.380 > 37 50 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 37 51 Zn 0.83333333333333 0.50000000000000 0.50000000000000 65.380 > 37 52 Zn 0.16666666666667 0.83333333333333 0.50000000000000 65.380 > 37 53 Zn 0.50000000000000 0.83333333333333 0.50000000000000 65.380 > 37 54 Zn 0.83333333333333 0.83333333333333 0.50000000000000 65.380 > 37 55 Ba 0.00000000000000 0.00000000000000 0.34531669490205 137.327 > 55 56 Ba 0.33333333333333 0.00000000000000 0.34531669490205 137.327 > 55 57 Ba 0.66666666666667 0.00000000000000 0.34531669490205 137.327 > 55 58 Ba 0.00000000000000 0.33333333333333 0.34531669490205 137.327 > 55 59 Ba 0.33333333333333 0.33333333333333 0.34531669490205 137.327 > 55 60 Ba 0.66666666666667 0.33333333333333 0.34531669490205 137.327 > 55 61 Ba 0.00000000000000 0.66666666666667 0.34531669490205 137.327 > 55 62 Ba 0.33333333333333 0.66666666666667 0.34531669490205 137.327 > 55 63 Ba 0.66666666666667 0.66666666666667 0.34531669490205 137.327 > 55 64 Ba 0.16666666666667 0.16666666666667 0.15468330509795 137.327 > 64 65 Ba 0.50000000000000 0.16666666666667 0.15468330509795 137.327 > 64 66 Ba 0.83333333333333 0.16666666666667 0.15468330509795 137.327 > 64 67 Ba 0.16666666666667 0.50000000000000 0.15468330509795 137.327 > 64 68 Ba 0.50000000000000 0.50000000000000 0.15468330509795 137.327 > 64 69 Ba 0.83333333333333 0.50000000000000 0.15468330509795 137.327 > 64 70 Ba 0.16666666666667 0.83333333333333 0.15468330509795 137.327 > 64 71 Ba 0.50000000000000 0.83333333333333 0.15468330509795 137.327 > 64 72 Ba 0.83333333333333 0.83333333333333 0.15468330509795 137.327 > 64 73 Ba 0.16666666666667 0.16666666666667 0.84531669490205 137.327 > 55 74 Ba 0.50000000000000 0.16666666666667 0.84531669490205 137.327 > 55 75 Ba 0.83333333333333 0.16666666666667 0.84531669490205 137.327 > 55 76 Ba 0.16666666666667 0.50000000000000 0.84531669490205 137.327 > 55 77 Ba 0.50000000000000 0.50000000000000 0.84531669490205 137.327 > 55 78 Ba 0.83333333333333 0.50000000000000 0.84531669490205 137.327 > 55 79 Ba 0.16666666666667 0.83333333333333 0.84531669490205 137.327 > 55 80 Ba 0.50000000000000 0.83333333333333 0.84531669490205 137.327 > 55 81 Ba 0.83333333333333 0.83333333333333 0.84531669490205 137.327 > 55 82 Ba 0.00000000000000 0.00000000000000 0.65468330509795 137.327 > 64 83 Ba 0.33333333333333 0.00000000000000 0.65468330509795 137.327 > 64 84 Ba 0.66666666666667 0.00000000000000 0.65468330509795 137.327 > 64 85 Ba 0.00000000000000 0.33333333333333 0.65468330509795 137.327 > 64 86 Ba 0.33333333333333 0.33333333333333 0.65468330509795 137.327 > 64 87 Ba 0.66666666666667 0.33333333333333 0.65468330509795 137.327 > 64 88 Ba 0.00000000000000 0.66666666666667 0.65468330509795 137.327 > 64 89 Ba 0.33333333333333 0.66666666666667 0.65468330509795 137.327 > 64 90 Ba 0.66666666666667 0.66666666666667 0.65468330509795 137.327 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.6117802 0.0000000 0.0000000 0.0000000 6.6117802 0.0000000 0.0000000 0.0000000 11.4586712 -------------------------- Born effective charges -------------------------- 1 N -2.6373880 0.0000000 0.0000000 0.0000000 -2.6373880 0.0000000 0.0000000 0.0000000 -5.0035214 2 N -2.6373880 0.0000000 0.0000000 0.0000000 -2.6373880 0.0000000 0.0000000 0.0000000 -5.0035214 3 Zn -0.3226073 0.0000000 0.0000000 0.0000000 -0.3226073 0.0000000 0.0000000 0.0000000 2.5036294 4 Ba 2.7986917 0.0000000 0.0000000 0.0000000 2.7986917 0.0000000 0.0000000 0.0000000 3.7517067 5 Ba 2.7986917 0.0000000 0.0000000 0.0000000 2.7986917 0.0000000 0.0000000 0.0000000 3.7517067 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yyz) -0.00000000 (yyz) -0.00000000 (yzy) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 4 12 24 ] Grid generation matrix: [ 0 12 12 ] [ 12 0 12 ] [ 4 4 0 ] 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: 287, Lambda: 0.26 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/126) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 2.357 ( 0.000 0.000 0.000) 0.000 2.357 ( 0.000 0.000 0.000) 0.000 2.758 ( 0.000 0.000 0.000) 0.000 2.758 ( 0.000 0.000 0.000) 0.000 3.006 ( 0.000 0.000 0.000) 0.000 3.006 ( 0.000 0.000 0.000) 0.000 3.844 ( 0.000 0.000 0.000) 0.000 4.647 ( 0.000 0.000 0.000) 0.000 6.433 ( 0.000 0.000 0.000) 0.000 6.433 ( 0.000 0.000 0.000) 0.000 19.299 ( 0.000 0.000 0.000) 0.000 19.395 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/126) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.237 ( 10.656 0.000 20.258) 22.889 1.370 ( 15.783 0.000 1.429) 15.848 2.284 ( 28.574 0.000 4.457) 28.920 2.322 ( -2.469 -0.000 -1.537) 2.908 2.957 ( 9.869 0.000 3.852) 10.594 3.096 ( -3.060 -0.000 -20.392) 20.620 3.177 ( 7.438 0.000 1.261) 7.545 4.312 ( 7.224 -0.000 -8.834) 11.412 4.355 ( 32.395 0.000 -3.090) 32.542 4.858 ( -3.718 0.000 16.155) 16.577 6.720 ( 67.255 0.000 -2.021) 67.286 7.040 ( 15.583 0.000 1.430) 15.649 9.529 ( 18.380 -0.000 -37.137) 41.436 19.255 ( -0.457 0.000 4.829) 4.851 20.039 ( -10.599 0.000 35.007) 36.577 ======================= Grid point 2 (3/126) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.976 ( 0.000 0.000 -0.000) 0.000 1.996 ( 0.000 -0.000 -0.000) 0.000 2.103 ( -0.000 0.000 0.000) 0.000 2.325 ( 0.000 0.000 0.000) 0.000 3.128 ( 0.000 0.000 0.000) 0.000 3.405 ( 0.000 0.000 0.000) 0.000 4.021 ( -0.000 -0.000 -0.001) 0.001 4.029 ( 0.000 0.000 0.001) 0.001 4.896 ( 0.000 -0.000 -0.000) 0.000 5.444 ( 0.000 0.000 -0.000) 0.000 7.651 ( 0.000 0.000 0.000) 0.000 8.985 ( 0.000 0.000 -0.000) 0.000 9.886 ( 0.000 0.000 0.000) 0.000 19.341 ( 0.000 0.000 0.000) 0.000 19.986 ( 0.000 -0.000 -0.000) 0.000 ======================= Grid point 5 (4/126) ======================= q-point: ( 0.00 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.479 ( 10.806 10.806 0.000) 15.282 0.586 ( 14.478 14.478 0.000) 20.475 1.185 ( 27.918 27.918 0.000) 39.482 2.459 ( 1.376 1.376 0.000) 1.946 2.520 ( 6.729 6.729 0.000) 9.517 2.877 ( 5.269 5.269 0.000) 7.452 3.338 ( 15.438 15.438 0.000) 21.832 3.710 ( -5.628 -5.628 0.000) 7.959 3.882 ( 27.749 27.749 0.000) 39.242 4.340 ( 1.813 1.813 0.000) 2.564 4.953 ( 20.992 20.992 0.000) 29.687 6.520 ( 4.246 4.246 0.000) 6.004 9.931 ( 1.847 1.847 0.000) 2.612 19.284 ( -0.680 -0.680 0.000) 0.962 19.435 ( 1.715 1.715 0.000) 2.425 ======================= Grid point 6 (5/126) ======================= q-point: ( 0.00 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.427 ( 10.159 -1.598 13.322) 16.829 1.724 ( 13.243 5.145 3.099) 14.541 2.297 ( -4.562 4.529 0.215) 6.432 2.761 ( 8.398 0.519 -10.909) 13.777 2.977 ( 2.648 3.311 -7.343) 8.479 3.207 ( 9.990 -1.777 4.512) 11.104 3.344 ( 5.992 2.597 3.838) 7.575 4.361 ( 1.326 -4.056 -8.486) 9.499 4.744 ( 1.541 -5.853 9.701) 11.434 4.977 ( 21.593 2.169 -0.260) 21.703 7.321 ( 14.232 -1.802 1.146) 14.392 7.835 ( 43.948 -7.646 -0.060) 44.608 9.732 ( 6.452 -8.023 -18.023) 20.756 19.251 ( 1.313 -1.552 1.635) 2.609 19.872 ( -3.450 -2.544 19.304) 19.774 ======================= Grid point 7 (6/126) ======================= q-point: ( 0.00 -0.50 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.819 ( -7.775 -1.298 -6.946) 10.507 2.032 ( -5.099 7.575 -6.665) 11.305 2.205 ( 4.990 1.460 -1.433) 5.393 2.412 ( 4.007 2.226 10.581) 11.531 3.097 ( -6.114 3.438 0.604) 7.041 3.365 ( -2.451 -1.553 -0.144) 2.905 3.779 ( -12.446 -2.068 -15.074) 19.657 4.109 ( 3.833 -4.145 14.356) 15.426 4.834 ( -0.403 -4.942 1.753) 5.259 5.316 ( -13.297 0.914 1.222) 13.384 7.566 ( -7.735 -0.820 -0.697) 7.809 8.543 ( -23.334 -17.013 -1.382) 28.911 9.640 ( -9.116 -12.733 7.537) 17.379 19.325 ( 0.693 -2.189 -3.756) 4.403 20.029 ( 6.446 -2.580 -7.336) 10.101 ======================= Grid point 8 (7/126) ======================= q-point: ( 0.00 -0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.009 ( -14.862 4.444 -10.893) 18.955 1.114 ( -12.401 3.878 -22.610) 26.078 1.827 ( -26.702 14.855 -6.315) 31.202 2.428 ( 0.746 7.321 1.650) 7.542 2.687 ( -13.127 -1.241 2.018) 13.339 3.076 ( -7.095 4.735 -4.695) 9.736 3.145 ( 1.620 -1.234 25.024) 25.107 3.761 ( -29.379 8.192 4.094) 30.773 4.136 ( -9.714 2.504 8.368) 13.063 4.923 ( 6.224 -4.718 -26.396) 27.528 5.586 ( -59.059 25.850 9.792) 65.208 6.728 ( -12.252 -0.012 -3.029) 12.620 9.184 ( -24.159 12.990 57.515) 63.721 19.273 ( 2.774 -1.871 -8.081) 8.746 20.261 ( 18.638 -9.906 -50.092) 54.357 ======================= Grid point 9 (8/126) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 213 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.844 ( 7.314 7.314 0.000) 10.343 1.148 ( 13.240 13.240 0.000) 18.725 2.191 ( 21.595 21.595 0.000) 30.539 2.493 ( 0.656 0.656 0.000) 0.927 2.825 ( 8.000 8.000 0.000) 11.314 3.110 ( 5.566 5.566 0.000) 7.872 3.460 ( -6.207 -6.207 0.000) 8.778 4.073 ( 18.874 18.874 0.000) 26.691 4.367 ( -0.881 -0.881 0.000) 1.246 4.372 ( 2.635 2.635 0.000) 3.726 6.313 ( 34.309 34.309 0.000) 48.520 6.758 ( 7.237 7.237 0.000) 10.235 9.926 ( -3.540 -3.540 0.000) 5.006 19.247 ( -1.132 -1.132 0.000) 1.601 19.504 ( 1.435 1.435 0.000) 2.029 ======================= Grid point 10 (9/126) ======================= q-point: ( 0.00 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.589 ( 9.558 -1.897 10.246) 14.139 2.075 ( 11.193 4.661 4.027) 12.776 2.296 ( -6.111 6.043 -1.575) 8.737 2.724 ( -4.159 1.366 -15.644) 16.245 3.211 ( 4.141 4.893 -1.244) 6.529 3.315 ( 3.536 -1.356 0.584) 3.832 3.514 ( 7.141 0.300 8.538) 11.134 4.208 ( -3.229 -8.706 -8.518) 12.600 4.603 ( -0.451 -7.936 10.688) 13.320 5.338 ( 11.559 -0.781 -0.527) 11.597 7.524 ( 9.220 -2.155 0.254) 9.472 8.041 ( 15.039 -30.542 -0.248) 34.045 9.412 ( -4.548 -24.736 -6.303) 25.929 19.234 ( 1.660 -3.326 -0.163) 3.721 19.799 ( 1.752 -3.049 8.434) 9.138 ======================= Grid point 11 (10/126) ======================= q-point: ( 0.00 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 580 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.721 ( -5.156 5.560 -12.418) 14.550 2.013 ( -9.411 4.841 -14.632) 18.058 2.365 ( 7.580 -1.613 7.904) 11.070 2.503 ( -2.820 7.537 3.875) 8.932 3.033 ( -9.202 4.484 2.617) 10.565 3.251 ( -5.595 0.228 -3.868) 6.806 3.525 ( -9.291 0.424 -8.929) 12.893 4.036 ( 0.879 -6.598 12.771) 14.402 4.725 ( -1.313 -3.280 2.157) 4.140 4.987 ( -18.487 0.420 2.159) 18.617 7.324 ( -12.286 -1.408 -2.634) 12.644 7.636 ( -26.923 -14.358 -2.776) 30.639 9.185 ( -7.235 -11.550 15.115) 20.352 19.292 ( 2.086 -3.566 -6.779) 7.939 20.114 ( 10.077 -6.211 -13.308) 17.811 ======================= Grid point 13 (11/126) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.078 ( 4.596 4.596 0.000) 6.500 1.624 ( 10.188 10.188 0.000) 14.409 2.513 ( 0.335 0.335 0.000) 0.474 2.865 ( 10.438 10.438 0.000) 14.761 3.127 ( 6.630 6.630 0.000) 9.376 3.279 ( -1.025 -1.025 0.000) 1.450 3.290 ( 3.286 3.286 0.000) 4.648 4.251 ( -4.932 -4.932 0.000) 6.975 4.342 ( -3.248 -3.248 0.000) 4.593 4.731 ( 13.113 13.113 0.000) 18.545 7.065 ( 7.506 7.506 0.000) 10.615 7.194 ( 7.643 7.643 0.000) 10.809 9.556 ( -15.448 -15.448 0.000) 21.847 19.194 ( -1.555 -1.555 0.000) 2.200 19.546 ( 0.836 0.836 0.000) 1.182 ======================= Grid point 14 (12/126) ======================= q-point: ( 0.00 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.737 ( 9.219 -2.024 7.982) 12.361 2.281 ( -1.793 5.384 -4.663) 7.345 2.375 ( 6.344 2.498 1.291) 6.939 2.734 ( -1.925 5.820 -10.845) 12.458 3.275 ( -1.505 -2.933 -1.134) 3.487 3.329 ( -2.699 4.086 2.534) 5.514 3.594 ( 3.278 -3.030 4.885) 6.618 3.927 ( -4.078 -10.282 -8.193) 13.765 4.453 ( 0.955 -6.077 12.115) 13.587 5.400 ( -1.394 -3.183 0.520) 3.514 7.346 ( 1.444 -45.758 -2.856) 45.870 7.588 ( 0.284 -4.323 -0.045) 4.332 8.696 ( -3.305 -32.746 -0.193) 32.913 19.188 ( 1.977 -4.588 -1.381) 5.183 19.809 ( 5.360 -3.523 1.606) 6.613 ======================= Grid point 15 (13/126) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 318 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.800 ( -9.702 9.702 -7.285) 15.535 1.893 ( -3.516 3.516 -26.682) 27.141 2.385 ( 2.723 -2.723 12.713) 13.284 2.623 ( -4.837 4.837 -4.288) 8.073 2.919 ( -6.821 6.821 6.319) 11.532 3.223 ( -7.306 7.306 -6.899) 12.424 3.435 ( -2.504 2.504 -3.633) 5.073 3.960 ( 3.587 -3.587 12.266) 13.274 4.669 ( -13.802 13.802 2.800) 19.719 4.766 ( 3.985 -3.985 1.162) 5.754 7.165 ( -5.863 5.863 -4.139) 9.267 7.170 ( -8.042 8.042 -2.953) 11.750 8.990 ( 1.772 -1.772 18.828) 18.994 19.275 ( 3.487 -3.487 -7.999) 9.397 20.157 ( 9.615 -9.615 -15.711) 20.779 ======================= Grid point 17 (14/126) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 213 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.242 ( 4.045 4.045 0.000) 5.721 1.955 ( 6.273 6.273 0.000) 8.871 2.528 ( 0.576 0.576 0.000) 0.814 2.994 ( 0.144 0.144 0.000) 0.204 3.330 ( 3.260 3.260 0.000) 4.610 3.382 ( 1.472 1.472 0.000) 2.082 3.430 ( 4.331 4.331 0.000) 6.126 3.979 ( -8.180 -8.180 0.000) 11.568 4.171 ( -4.368 -4.368 0.000) 6.178 5.111 ( 6.101 6.101 0.000) 8.629 6.932 ( -19.135 -19.135 0.000) 27.060 7.327 ( 5.284 5.284 0.000) 7.472 8.716 ( -24.897 -24.897 0.000) 35.210 19.123 ( -1.872 -1.872 0.000) 2.648 19.586 ( 1.245 1.245 0.000) 1.761 ======================= Grid point 18 (15/126) ======================= q-point: ( 0.00 -0.75 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.870 ( 7.255 -2.484 6.623) 10.132 2.349 ( -3.291 5.995 -6.433) 9.389 2.493 ( 2.930 -0.384 -1.320) 3.237 2.857 ( 3.024 3.681 -12.397) 13.281 3.108 ( -5.294 -3.966 1.242) 6.730 3.340 ( -2.310 2.435 5.624) 6.549 3.571 ( 0.517 -1.244 -0.806) 1.569 3.696 ( -0.714 -6.856 -5.866) 9.051 4.442 ( 4.421 -0.869 11.238) 12.108 5.176 ( -10.060 -3.975 2.599) 11.125 6.585 ( 16.318 -38.420 -3.546) 41.892 7.419 ( -4.952 -4.416 0.088) 6.635 8.210 ( 11.851 -22.250 0.795) 25.222 19.144 ( 3.110 -4.432 -2.246) 5.861 19.847 ( 6.229 -4.908 -1.900) 8.155 ======================= Grid point 21 (16/126) ======================= q-point: ( 0.00 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.439 ( 5.689 5.689 0.000) 8.046 2.134 ( 2.750 2.750 0.000) 3.890 2.559 ( 0.675 0.675 0.000) 0.955 3.022 ( 0.582 0.582 0.000) 0.823 3.396 ( 0.373 0.373 0.000) 0.527 3.412 ( -4.923 -4.923 0.000) 6.962 3.422 ( 0.601 0.601 0.000) 0.850 3.713 ( -3.529 -3.529 0.000) 4.991 4.082 ( 1.164 1.164 0.000) 1.646 5.261 ( 1.864 1.864 0.000) 2.636 5.884 ( -28.947 -28.947 0.000) 40.937 7.481 ( 2.398 2.398 0.000) 3.391 7.753 ( -19.957 -19.957 0.000) 28.224 19.054 ( -1.414 -1.414 0.000) 1.999 19.641 ( 1.289 1.289 0.000) 1.823 ======================= Grid point 25 (17/126) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.593 ( 0.000 0.000 0.000) 0.000 2.187 ( 0.000 0.000 0.000) 0.000 2.568 ( 0.000 0.000 0.000) 0.001 2.990 ( 0.000 0.000 0.000) 0.000 3.313 ( 0.000 0.000 0.000) 0.000 3.396 ( 0.000 0.000 0.000) 0.000 3.434 ( 0.000 0.000 0.000) 0.000 3.640 ( 0.000 0.000 0.000) 0.000 4.220 ( 0.000 0.000 0.000) 0.000 5.103 ( 0.001 0.001 0.000) 0.002 5.294 ( 0.000 0.000 0.000) 0.000 7.323 ( 0.000 0.000 0.000) 0.001 7.527 ( 0.000 0.000 0.000) 0.000 19.023 ( 0.000 0.000 0.000) 0.000 19.670 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 51 (18/126) ======================= q-point: ( 0.04 -0.04 -0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.354 ( -17.364 -0.000 -0.000) 17.364 0.522 ( -24.741 -0.000 -0.000) 24.741 0.788 ( -38.721 -0.000 -0.000) 38.721 2.389 ( -1.736 -0.000 -0.000) 1.736 2.499 ( -9.738 -0.000 -0.000) 9.738 2.824 ( -6.206 -0.000 -0.000) 6.206 3.202 ( -19.468 -0.000 -0.000) 19.468 3.511 ( -44.356 -0.000 -0.000) 44.356 3.770 ( 6.677 0.000 0.000) 6.677 4.325 ( -3.622 -0.000 -0.000) 3.622 4.772 ( -14.835 -0.000 -0.000) 14.835 6.510 ( -7.490 -0.000 -0.000) 7.490 9.888 ( -0.928 -0.000 -0.000) 0.928 19.292 ( 0.643 0.000 0.000) 0.643 19.417 ( -2.132 -0.000 -0.000) 2.132 ======================= Grid point 52 (19/126) ======================= q-point: ( 0.04 0.21 -0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.021 ( 19.053 0.000 4.016) 19.472 1.023 ( 11.047 0.000 24.771) 27.123 1.666 ( 31.522 0.000 13.284) 34.207 2.344 ( 0.333 -0.000 -4.492) 4.504 2.712 ( 12.847 0.000 0.052) 12.847 3.019 ( 7.922 0.000 3.183) 8.537 3.159 ( -0.963 -0.000 -25.248) 25.267 3.688 ( 32.275 0.000 -4.709) 32.617 4.107 ( 13.571 -0.000 -8.131) 15.821 4.969 ( -1.222 0.000 30.441) 30.465 5.311 ( 63.333 0.000 -14.049) 64.872 6.745 ( 13.129 0.000 2.040) 13.286 9.021 ( 34.590 -0.000 -63.610) 72.407 19.294 ( -3.401 0.000 8.972) 9.595 20.377 ( -25.506 0.000 54.951) 60.582 ======================= Grid point 53 (20/126) ======================= q-point: ( 0.04 0.46 -0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.853 ( 9.012 0.000 -1.935) 9.218 1.931 ( 5.343 0.000 15.299) 16.206 2.185 ( -4.929 -0.000 2.163) 5.383 2.393 ( -5.330 -0.000 -12.434) 13.528 3.061 ( 6.460 0.000 -0.289) 6.466 3.381 ( 2.347 0.000 -0.055) 2.348 3.800 ( 13.566 0.000 16.100) 21.053 4.152 ( -3.905 -0.000 -14.783) 15.290 4.889 ( 0.434 -0.000 -2.207) 2.250 5.302 ( 13.951 0.000 -1.120) 13.996 7.574 ( 7.543 0.000 0.515) 7.561 8.716 ( 26.493 0.000 1.256) 26.522 9.770 ( 11.544 -0.000 -7.872) 13.972 19.347 ( -0.665 0.000 3.941) 3.996 20.056 ( -6.917 0.000 7.488) 10.194 ======================= Grid point 54 (21/126) ======================= q-point: ( 0.04 -0.29 -0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.453 ( -10.830 -0.000 -14.556) 18.144 1.658 ( -12.968 -0.000 0.368) 12.973 2.250 ( 4.578 0.000 -0.533) 4.609 2.750 ( -13.605 0.000 7.466) 15.519 2.948 ( 1.599 0.000 10.707) 10.826 3.238 ( -11.961 -0.000 -9.355) 15.185 3.306 ( -5.176 -0.000 -0.243) 5.182 4.403 ( -1.902 0.000 8.654) 8.860 4.820 ( 0.524 -0.000 -10.355) 10.369 4.939 ( -24.735 -0.000 1.750) 24.797 7.342 ( -13.681 -0.000 -0.830) 13.706 7.913 ( -50.208 -0.000 -0.090) 50.208 9.812 ( -10.420 0.000 19.396) 22.017 19.268 ( -1.493 -0.000 -1.861) 2.386 19.899 ( 3.958 -0.000 -20.381) 20.762 ======================= Grid point 56 (22/126) ======================= q-point: ( 0.04 0.21 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.229 ( 9.618 0.547 18.078) 20.485 1.430 ( 16.032 4.285 6.452) 17.805 2.312 ( 12.954 5.016 -1.821) 14.010 2.437 ( 9.035 8.433 2.960) 12.709 2.934 ( 9.890 -1.420 0.074) 9.992 3.088 ( -2.294 -0.560 -18.600) 18.749 3.218 ( 6.771 3.319 3.047) 8.134 4.289 ( 6.127 -1.998 -8.363) 10.558 4.382 ( 29.663 2.767 -2.911) 29.934 4.820 ( -2.819 -3.668 16.269) 16.914 6.795 ( 57.579 7.055 -2.299) 58.055 7.017 ( 15.979 -1.608 2.326) 16.227 9.543 ( 12.796 0.639 -34.147) 36.472 19.241 ( -0.396 -1.339 4.272) 4.495 19.994 ( -9.017 -4.163 32.528) 34.010 ======================= Grid point 57 (23/126) ======================= q-point: ( 0.04 -0.54 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.937 ( -0.000 -3.642 -0.000) 3.642 2.031 ( 0.000 4.728 -0.000) 4.728 2.184 ( -0.000 5.759 0.000) 5.759 2.351 ( 0.000 2.920 0.000) 2.920 3.160 ( 0.000 3.127 0.000) 3.127 3.389 ( 0.000 -1.540 0.000) 1.540 3.983 ( -0.000 -4.418 -0.001) 4.418 3.993 ( 0.000 -2.764 0.001) 2.764 4.839 ( 0.000 -5.166 -0.000) 5.166 5.452 ( 0.000 0.471 -0.000) 0.471 7.646 ( 0.000 -0.614 0.000) 0.614 8.780 ( 0.000 -20.174 -0.000) 20.174 9.731 ( 0.000 -15.148 0.000) 15.148 19.318 ( 0.000 -2.225 0.000) 2.225 19.964 ( 0.000 -2.139 -0.000) 2.139 ======================= Grid point 60 (24/126) ======================= q-point: ( 0.04 -0.04 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.731 ( 3.802 13.522 -0.000) 14.046 0.982 ( 2.804 21.293 -0.000) 21.477 1.768 ( 18.919 29.287 -0.000) 34.866 2.441 ( 3.857 -1.899 0.000) 4.299 2.719 ( 2.307 10.913 -0.000) 11.154 3.019 ( 3.301 8.187 -0.000) 8.827 3.563 ( -3.774 -8.616 0.000) 9.406 3.802 ( 7.695 28.819 -0.000) 29.828 4.311 ( 3.404 13.592 -0.000) 14.012 4.388 ( -1.182 2.601 -0.000) 2.858 5.715 ( 22.967 51.997 -0.000) 56.843 6.697 ( -0.711 12.534 -0.000) 12.554 9.946 ( 1.327 -0.008 0.000) 1.327 19.268 ( -0.814 -0.821 0.000) 1.156 19.483 ( 0.697 2.919 -0.000) 3.001 ======================= Grid point 61 (25/126) ======================= q-point: ( 0.04 0.21 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.414 ( 7.812 0.486 15.911) 17.732 1.823 ( 13.856 4.363 5.645) 15.585 2.409 ( -4.814 5.523 0.185) 7.329 2.761 ( 2.129 -0.027 -15.971) 16.112 3.086 ( 7.097 6.599 -3.280) 10.231 3.194 ( 7.672 1.177 0.772) 7.800 3.391 ( 5.221 1.995 5.026) 7.517 4.246 ( -0.633 -7.183 -8.131) 10.867 4.619 ( -1.075 -6.228 12.060) 13.615 5.004 ( 20.596 0.690 -0.387) 20.611 7.283 ( 13.920 -1.650 1.533) 14.101 7.615 ( 26.965 -13.967 -0.511) 30.372 9.492 ( -3.054 -15.645 -14.322) 21.429 19.209 ( 0.710 -2.491 1.075) 2.805 19.806 ( -2.392 -3.699 16.540) 17.117 ======================= Grid point 62 (26/126) ======================= q-point: ( 0.04 -0.54 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.819 ( -4.622 1.293 -11.295) 12.272 2.181 ( -3.253 6.046 -0.406) 6.878 2.224 ( 2.236 0.623 -0.969) 2.515 2.504 ( 2.251 7.060 4.518) 8.679 3.187 ( -5.645 4.839 1.334) 7.554 3.323 ( -1.985 -2.193 -0.205) 2.965 3.721 ( -9.360 -3.521 -11.934) 15.571 3.991 ( 3.558 -7.464 12.743) 15.190 4.718 ( 0.499 -5.976 0.738) 6.042 5.321 ( -12.371 -0.699 1.275) 12.456 7.536 ( -8.014 -2.360 -0.995) 8.414 8.053 ( -14.210 -30.933 -1.597) 34.078 9.278 ( -2.458 -22.575 6.447) 23.606 19.264 ( 0.804 -3.740 -3.232) 5.008 19.959 ( 5.300 -4.191 -6.844) 9.617 ======================= Grid point 63 (27/126) ======================= q-point: ( 0.04 -0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.181 ( -5.079 5.079 -28.266) 29.164 1.211 ( -12.781 12.781 -6.059) 19.064 2.183 ( -18.612 18.612 1.321) 26.354 2.546 ( -1.983 1.983 -5.429) 6.111 2.741 ( -8.187 8.187 6.994) 13.527 3.113 ( 1.825 -1.825 22.206) 22.355 3.181 ( -5.384 5.384 -5.645) 9.478 4.041 ( -19.356 19.356 3.106) 27.549 4.192 ( -2.763 2.763 8.381) 9.247 4.809 ( 5.802 -5.802 -21.209) 22.741 6.240 ( -36.697 36.697 5.108) 52.149 6.797 ( -7.252 7.252 -3.797) 10.936 9.418 ( -8.631 8.631 42.415) 44.136 19.232 ( 1.837 -1.837 -5.626) 6.197 20.053 ( 9.651 -9.651 -38.552) 40.897 ======================= Grid point 64 (28/126) ======================= q-point: ( 0.04 -0.04 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.019 ( 1.527 9.893 -0.000) 10.010 1.458 ( 6.049 16.270 -0.000) 17.358 2.473 ( 3.650 -2.350 0.000) 4.341 2.603 ( 14.351 18.928 -0.000) 23.753 3.003 ( 5.153 8.805 -0.000) 10.202 3.227 ( 2.750 5.511 -0.000) 6.159 3.326 ( -2.827 -6.533 0.000) 7.119 4.351 ( -4.785 -0.762 -0.000) 4.845 4.397 ( -1.415 3.335 -0.000) 3.623 4.542 ( 4.901 23.039 -0.000) 23.555 6.974 ( 1.433 13.552 -0.000) 13.628 7.013 ( 9.766 33.859 -0.000) 35.239 9.813 ( -9.712 -7.353 -0.000) 12.182 19.228 ( -1.695 -0.708 -0.000) 1.837 19.541 ( -0.205 2.373 -0.000) 2.382 ======================= Grid point 65 (29/126) ======================= q-point: ( 0.04 0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.569 ( 7.302 0.066 14.711) 16.424 2.141 ( 11.225 1.924 5.095) 12.477 2.391 ( -4.021 2.959 -5.863) 7.701 2.776 ( -1.684 3.657 -11.433) 12.121 3.265 ( 2.489 0.510 -2.876) 3.838 3.354 ( 0.564 4.843 0.614) 4.914 3.514 ( 4.558 -0.210 5.213) 6.928 4.002 ( -3.684 -11.575 -7.957) 14.521 4.453 ( -1.127 -6.556 13.565) 15.108 5.303 ( 10.522 -2.545 -0.440) 10.835 7.322 ( 1.281 -36.748 -2.143) 36.832 7.489 ( 8.722 -4.201 0.604) 9.700 8.852 ( -11.590 -29.968 -3.623) 32.334 19.161 ( 0.727 -3.715 -0.285) 3.796 19.737 ( 1.833 -2.930 6.763) 7.595 ======================= Grid point 66 (30/126) ======================= q-point: ( 0.04 -0.54 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.869 ( -0.485 8.743 -17.003) 19.125 2.078 ( -11.341 1.728 -13.745) 17.903 2.297 ( 4.950 -3.897 10.183) 11.974 2.683 ( -0.875 8.290 -1.553) 8.480 3.081 ( -8.149 0.994 4.522) 9.372 3.325 ( -2.386 6.296 -1.360) 6.869 3.519 ( -6.125 -0.985 -5.354) 8.195 3.887 ( 3.616 -7.920 10.817) 13.885 4.672 ( 3.763 -2.277 -0.329) 4.410 4.994 ( -16.297 1.090 2.115) 16.470 7.271 ( -4.034 -12.004 -2.547) 12.917 7.333 ( -8.328 -6.866 -2.404) 11.057 8.906 ( 6.205 -15.915 10.956) 20.294 19.216 ( 2.351 -3.774 -5.184) 6.830 19.984 ( 7.350 -6.409 -11.289) 14.917 ======================= Grid point 68 (31/126) ======================= q-point: ( 0.04 -0.04 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.208 ( -0.269 8.333 -0.000) 8.337 1.850 ( 4.399 11.864 -0.000) 12.653 2.493 ( 3.035 -2.133 0.000) 3.710 2.978 ( 1.721 0.914 0.000) 1.948 3.244 ( 4.842 4.580 0.000) 6.665 3.303 ( 5.790 3.005 0.000) 6.523 3.365 ( 1.659 4.174 -0.000) 4.492 4.159 ( -9.226 -4.109 -0.000) 10.100 4.286 ( -6.826 -2.034 -0.000) 7.123 5.032 ( 2.013 15.688 -0.000) 15.817 7.260 ( 1.311 11.336 -0.000) 11.411 7.308 ( -17.746 3.634 -0.000) 18.114 9.217 ( -24.010 -17.509 -0.000) 29.716 19.170 ( -2.645 -0.650 -0.000) 2.723 19.581 ( -0.577 2.709 -0.000) 2.769 ======================= Grid point 69 (32/126) ======================= q-point: ( 0.04 0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.723 ( 6.996 0.929 12.556) 14.404 2.348 ( 8.259 -0.877 4.089) 9.258 2.407 ( -0.645 2.981 -7.588) 8.178 2.837 ( -0.372 4.131 -11.344) 12.078 3.224 ( -5.651 -2.217 -2.372) 6.517 3.389 ( -2.346 1.269 3.396) 4.318 3.536 ( 2.069 -2.751 -0.021) 3.443 3.722 ( -1.290 -9.003 -6.714) 11.305 4.365 ( 2.639 -2.408 13.702) 14.160 5.325 ( -2.409 -4.030 0.897) 4.780 6.386 ( 1.316 -46.889 -2.945) 46.999 7.511 ( -1.725 -3.974 -0.517) 4.363 8.062 ( 0.058 -28.714 0.141) 28.714 19.100 ( 1.291 -3.949 -1.093) 4.296 19.743 ( 4.036 -2.936 1.101) 5.111 ======================= Grid point 72 (33/126) ======================= q-point: ( 0.04 -0.04 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.376 ( 0.440 9.132 -0.000) 9.142 2.105 ( 0.553 8.603 -0.000) 8.621 2.521 ( 3.113 -1.204 0.000) 3.337 2.991 ( 2.156 -0.389 0.000) 2.191 3.368 ( 2.478 0.519 0.000) 2.532 3.376 ( 1.777 -3.002 0.000) 3.488 3.490 ( -0.111 2.186 -0.000) 2.189 3.857 ( -10.585 -3.709 -0.000) 11.216 4.124 ( -4.995 -0.079 -0.000) 4.995 5.258 ( -1.617 7.154 -0.000) 7.334 6.575 ( -37.998 -14.916 -0.000) 40.821 7.457 ( -0.229 6.661 -0.000) 6.665 8.264 ( -29.535 -18.573 -0.000) 34.890 19.100 ( -3.088 -0.315 -0.000) 3.104 19.634 ( -0.537 3.574 -0.000) 3.614 ======================= Grid point 73 (34/126) ======================= q-point: ( 0.04 -0.79 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.825 ( 2.160 -2.160 11.196) 11.605 2.428 ( 5.999 -5.999 5.487) 10.104 2.439 ( -2.902 2.902 -6.151) 7.395 2.907 ( -1.844 1.844 -22.643) 22.793 3.063 ( -0.221 0.221 5.715) 5.723 3.372 ( -0.753 0.753 1.850) 2.135 3.563 ( 4.706 -4.706 -3.914) 7.721 3.584 ( -0.585 0.585 -3.074) 3.183 4.425 ( 1.860 -1.860 10.715) 11.033 5.134 ( -1.341 1.341 3.966) 4.396 5.912 ( 26.835 -26.835 -2.795) 38.054 7.360 ( 0.531 -0.531 1.370) 1.562 7.831 ( 15.148 -15.148 -1.514) 21.476 19.071 ( 2.773 -2.773 -1.475) 4.190 19.758 ( 3.876 -3.876 -0.828) 5.544 ======================= Grid point 75 (35/126) ======================= q-point: ( 0.04 -0.29 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.636 ( -2.551 10.639 -8.821) 14.054 1.963 ( 5.810 10.546 -1.292) 12.109 2.186 ( 4.156 -6.314 -0.740) 7.595 2.711 ( 0.223 -6.953 17.003) 18.371 3.125 ( 3.198 6.017 2.541) 7.272 3.357 ( -2.129 3.788 -1.225) 4.515 3.502 ( 0.762 10.306 -12.132) 15.936 4.344 ( -4.717 -2.946 8.976) 10.559 4.750 ( -6.053 -0.143 -8.664) 10.570 5.335 ( 0.869 12.339 0.668) 12.388 7.555 ( -0.974 8.489 -0.384) 8.554 8.525 ( -16.805 23.953 -0.391) 29.263 9.808 ( -13.919 1.008 8.289) 16.232 19.288 ( -1.957 2.254 0.052) 2.986 19.851 ( -1.949 1.418 -9.635) 9.932 ======================= Grid point 76 (36/126) ======================= q-point: ( 0.04 -0.04 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.580 ( 0.733 7.366 -0.000) 7.402 2.223 ( -3.222 6.012 -0.000) 6.821 2.551 ( 1.932 -1.370 0.000) 2.368 3.011 ( -0.886 -1.164 0.000) 1.463 3.269 ( 2.062 -6.118 0.000) 6.456 3.389 ( 0.954 -0.993 0.000) 1.377 3.498 ( -3.915 5.070 -0.000) 6.406 3.666 ( -3.509 -2.095 -0.000) 4.087 4.167 ( 2.658 6.395 -0.000) 6.925 5.225 ( -4.941 -9.434 0.000) 10.650 5.586 ( -32.250 5.054 -0.000) 32.644 7.415 ( -6.490 -7.890 0.000) 10.216 7.630 ( -12.549 7.052 -0.000) 14.395 19.047 ( -2.359 0.840 -0.000) 2.504 19.686 ( -1.521 3.142 -0.000) 3.491 ======================= Grid point 80 (37/126) ======================= q-point: ( 0.04 -0.29 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.792 ( -3.117 10.336 -5.342) 12.045 2.162 ( 6.349 -5.915 2.141) 8.938 2.280 ( 6.358 7.793 -1.536) 10.175 2.628 ( 4.272 -4.805 13.860) 15.279 3.237 ( 4.218 -1.574 -1.096) 4.634 3.341 ( -2.973 -0.381 -0.049) 2.998 3.654 ( -2.839 6.199 -9.525) 11.714 4.114 ( -8.076 -6.226 9.397) 13.867 4.595 ( -7.621 -0.430 -10.196) 12.737 5.445 ( -1.159 -1.178 -0.285) 1.677 7.627 ( -1.784 0.696 0.495) 1.978 8.208 ( -36.331 1.322 0.825) 36.365 9.316 ( -27.671 -5.132 1.334) 28.174 19.276 ( -3.999 2.607 1.692) 5.064 19.878 ( -3.188 6.176 -2.216) 7.295 ======================= Grid point 84 (38/126) ======================= q-point: ( 0.04 0.71 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.926 ( -2.901 9.114 -2.810) 9.968 2.209 ( 7.561 -4.127 4.427) 9.685 2.461 ( 3.079 0.117 5.273) 6.108 2.734 ( 8.241 2.353 8.637) 12.167 3.192 ( -2.497 -6.781 -0.393) 7.237 3.283 ( 1.833 -0.930 -4.792) 5.214 3.639 ( -5.104 0.837 -4.418) 6.802 3.833 ( -6.619 -5.017 7.748) 11.359 4.486 ( -3.661 2.215 -11.405) 12.181 5.253 ( -3.169 -12.491 -1.666) 12.994 7.373 ( -36.726 0.663 3.731) 36.921 7.513 ( -5.961 -6.523 0.355) 8.843 8.699 ( -25.459 2.260 -2.452) 25.676 19.242 ( -5.098 3.452 3.096) 6.892 19.949 ( -5.110 8.486 2.360) 10.183 ======================= Grid point 87 (39/126) ======================= q-point: ( 0.04 0.46 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.653 ( 1.335 -9.011 5.971) 10.892 1.893 ( 6.343 -7.423 16.711) 19.354 2.309 ( 4.314 3.794 1.000) 5.831 2.462 ( -0.943 -0.044 -14.445) 14.476 2.937 ( 3.934 -8.413 0.136) 9.289 3.283 ( -2.286 -6.351 2.476) 7.190 3.505 ( 1.328 -13.832 12.483) 18.680 4.142 ( -3.778 -0.651 -13.417) 13.954 4.804 ( -4.436 -7.334 -3.416) 9.227 4.960 ( 2.386 -16.534 -2.987) 16.971 7.351 ( -1.057 -13.192 1.741) 13.349 7.862 ( -7.805 -43.780 2.732) 44.554 9.362 ( -5.927 -18.639 -17.287) 26.103 19.351 ( -2.162 2.082 7.851) 8.405 20.220 ( -3.973 12.550 14.406) 19.515 ======================= Grid point 88 (40/126) ======================= q-point: ( 0.04 0.71 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.005 ( -5.943 5.943 -3.820) 9.232 2.253 ( 6.403 -6.403 5.620) 10.657 2.479 ( 3.041 -3.041 10.001) 10.886 2.923 ( 0.210 -0.210 12.766) 12.770 3.012 ( 2.800 -2.800 -4.434) 5.944 3.318 ( -0.169 0.169 -8.889) 8.892 3.549 ( 1.124 -1.124 1.893) 2.472 3.715 ( -2.111 2.111 3.638) 4.706 4.515 ( -2.258 2.258 -10.823) 11.284 5.004 ( 5.800 -5.800 -2.829) 8.676 6.965 ( -20.213 20.213 3.830) 28.841 7.357 ( 1.157 -1.157 0.894) 1.865 8.472 ( -13.477 13.477 -3.326) 19.347 19.223 ( -4.675 4.675 3.705) 7.579 19.988 ( -7.575 7.575 3.997) 11.433 ======================= Grid point 91 (41/126) ======================= q-point: ( 0.04 0.46 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.586 ( 9.571 -9.221 8.691) 15.880 1.844 ( 3.126 -6.543 24.080) 25.148 2.351 ( 5.699 -10.102 -10.138) 15.405 2.532 ( 4.078 6.796 -0.431) 7.937 2.837 ( 1.344 -10.100 -4.244) 11.037 3.087 ( 4.894 -10.113 9.300) 14.584 3.381 ( 3.380 -5.092 4.770) 7.753 4.028 ( -3.168 -1.469 -12.801) 13.269 4.432 ( 8.935 -24.103 -3.407) 25.931 4.855 ( -4.121 2.828 -4.188) 6.520 6.980 ( 9.568 -34.035 3.533) 35.530 7.091 ( 2.179 -13.602 4.439) 14.473 8.974 ( 3.128 -13.964 -25.505) 29.246 19.350 ( -3.696 3.683 10.438) 11.670 20.358 ( -9.905 13.977 18.728) 25.381 ======================= Grid point 98 (42/126) ======================= q-point: ( 0.04 0.21 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.682 ( 12.869 -12.869 9.031) 20.317 0.922 ( 9.764 -9.764 25.260) 28.787 1.333 ( 19.984 -19.984 19.959) 34.598 2.430 ( 6.693 -6.693 -7.760) 12.239 2.446 ( 3.512 -3.512 -2.216) 5.439 2.937 ( 6.485 -6.485 4.612) 10.265 3.130 ( 2.988 -2.988 -24.898) 25.254 3.293 ( 15.094 -15.094 -4.124) 21.741 3.901 ( 14.396 -14.396 -6.758) 21.452 4.424 ( 42.171 -42.171 -3.166) 59.722 5.209 ( -12.724 12.724 17.575) 25.153 6.553 ( 4.468 -4.468 3.155) 7.063 8.541 ( 38.452 -38.452 -77.828) 94.943 19.339 ( -3.179 3.179 10.760) 11.661 20.772 ( -30.794 30.794 63.244) 76.788 ======================= Grid point 101 (43/126) ======================= q-point: ( 0.08 -0.08 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.693 ( -16.383 -0.000 -0.000) 16.383 0.979 ( -20.707 -0.000 -0.000) 20.707 1.544 ( -36.296 -0.000 -0.000) 36.296 2.392 ( 1.444 0.000 0.000) 1.444 2.703 ( -10.588 -0.000 -0.000) 10.588 2.985 ( -9.116 -0.000 -0.000) 9.116 3.602 ( 9.618 0.000 0.000) 9.618 3.736 ( -31.535 -0.000 -0.000) 31.535 4.265 ( -22.265 -0.000 -0.000) 22.265 4.403 ( -3.741 -0.000 -0.000) 3.741 5.472 ( -56.881 -0.000 -0.000) 56.881 6.724 ( -13.416 -0.000 -0.000) 13.416 9.918 ( -2.069 -0.000 -0.000) 2.069 19.277 ( 0.726 0.000 0.000) 0.726 19.476 ( -3.520 -0.000 -0.000) 3.520 ======================= Grid point 102 (44/126) ======================= q-point: ( 0.08 0.17 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.614 ( 20.604 0.000 8.539) 22.304 0.721 ( 22.215 0.000 13.721) 26.111 1.134 ( 16.666 0.000 38.706) 42.141 2.311 ( 2.674 -0.000 -7.091) 7.578 2.452 ( 12.974 0.000 -6.229) 14.392 2.862 ( 8.043 0.000 2.637) 8.464 3.084 ( 9.355 -0.000 -19.309) 21.456 3.157 ( 17.640 0.000 -3.943) 18.075 3.628 ( 46.946 0.000 -9.114) 47.822 4.025 ( 31.228 0.000 -7.017) 32.007 5.399 ( -29.024 0.000 21.287) 35.993 6.536 ( 7.330 0.000 2.480) 7.739 7.997 ( 70.480 -0.000 -76.343) 103.902 19.375 ( -3.850 0.000 11.377) 12.010 21.194 ( -57.001 0.000 56.646) 80.360 ======================= Grid point 103 (45/126) ======================= q-point: ( 0.08 0.42 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 326 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.649 ( 11.176 0.000 -0.577) 11.191 1.813 ( 6.063 0.000 21.421) 22.263 2.264 ( -2.658 -0.000 0.829) 2.784 2.473 ( -0.285 -0.000 -14.843) 14.846 2.896 ( 8.025 0.000 1.289) 8.128 3.312 ( 4.474 0.000 0.345) 4.487 3.487 ( 17.298 0.000 15.123) 22.976 4.181 ( 1.127 -0.000 -13.564) 13.611 4.891 ( -0.963 -0.000 -4.675) 4.773 4.895 ( 26.135 0.000 -2.504) 26.254 7.362 ( 13.025 0.000 1.163) 13.077 7.941 ( 49.986 0.000 2.657) 50.057 9.421 ( 23.186 -0.000 -17.855) 29.264 19.373 ( -2.120 0.000 8.225) 8.494 20.262 ( -13.591 0.000 14.735) 20.046 ======================= Grid point 104 (46/126) ======================= q-point: ( 0.08 -0.33 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.671 ( -10.776 -0.000 -10.033) 14.724 1.891 ( -10.041 -0.000 1.780) 10.198 2.143 ( 5.825 0.000 -1.939) 6.140 2.709 ( 8.092 0.000 17.207) 19.015 3.092 ( -6.826 -0.000 3.184) 7.532 3.382 ( -2.433 -0.000 0.052) 2.433 3.492 ( -12.756 -0.000 -14.854) 19.579 4.392 ( 2.852 0.000 9.138) 9.573 4.817 ( 0.300 -0.000 -7.990) 7.996 5.322 ( -12.896 -0.000 0.763) 12.919 7.565 ( -8.042 -0.000 -0.353) 8.050 8.696 ( -26.995 -0.000 -0.626) 27.002 9.950 ( -3.093 0.000 9.032) 9.547 19.308 ( -2.456 -0.000 0.007) 2.456 19.871 ( -1.238 -0.000 -10.086) 10.162 ======================= Grid point 110 (47/126) ======================= q-point: ( 0.08 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.278 ( 5.703 3.936 21.899) 22.969 1.521 ( 15.986 5.393 6.995) 18.264 2.460 ( 2.843 7.638 -1.442) 8.277 2.602 ( 9.586 7.047 -2.392) 12.135 2.941 ( 9.405 2.977 -5.290) 11.194 3.090 ( 0.724 1.388 -12.565) 12.662 3.288 ( 5.215 3.417 4.629) 7.765 4.236 ( 1.527 -3.212 -8.136) 8.879 4.485 ( 21.724 7.885 -1.412) 23.153 4.721 ( -1.095 -5.756 15.931) 16.974 6.970 ( 30.490 8.893 -1.830) 31.813 7.015 ( 17.741 2.727 2.747) 18.158 9.515 ( 1.363 -4.160 -26.517) 26.876 19.207 ( -0.549 -1.797 2.906) 3.460 19.892 ( -6.179 -5.395 26.592) 27.829 ======================= Grid point 111 (48/126) ======================= q-point: ( 0.08 -0.58 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 302 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.880 ( 0.000 -1.829 -0.000) 1.829 2.122 ( 0.000 3.621 -0.000) 3.621 2.299 ( 0.000 5.253 0.000) 5.253 2.459 ( -0.000 7.734 -0.000) 7.734 3.246 ( 0.000 5.181 0.000) 5.181 3.341 ( 0.000 -3.275 0.000) 3.275 3.865 ( -0.000 -6.934 -0.000) 6.934 3.908 ( 0.000 -5.759 0.000) 5.759 4.714 ( 0.000 -6.683 -0.000) 6.683 5.448 ( 0.000 -1.046 -0.000) 1.046 7.620 ( 0.000 -2.174 0.000) 2.174 8.197 ( 0.000 -36.942 -0.000) 36.942 9.300 ( 0.000 -26.897 0.000) 26.897 19.256 ( 0.000 -3.838 0.000) 3.838 19.905 ( 0.000 -3.540 -0.000) 3.540 ======================= Grid point 114 (49/126) ======================= q-point: ( 0.08 -0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.007 ( -0.075 13.755 -0.000) 13.755 1.378 ( 2.300 17.783 -0.000) 17.932 2.341 ( 10.360 27.189 -0.000) 29.096 2.385 ( 4.198 -3.621 0.000) 5.544 2.932 ( 1.985 9.869 -0.000) 10.067 3.182 ( 1.678 7.542 -0.000) 7.727 3.376 ( -1.889 -9.641 0.000) 9.824 4.392 ( 0.700 24.731 -0.000) 24.741 4.434 ( -3.149 1.768 -0.000) 3.611 4.522 ( -0.954 12.248 -0.000) 12.285 6.834 ( 7.189 55.483 -0.000) 55.947 6.992 ( -2.402 16.106 -0.000) 16.284 9.941 ( -3.365 -0.340 -0.000) 3.382 19.257 ( -1.083 -0.190 -0.000) 1.100 19.549 ( -0.382 3.623 -0.000) 3.643 ======================= Grid point 115 (50/126) ======================= q-point: ( 0.08 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.447 ( 4.927 2.627 21.351) 22.069 1.903 ( 12.082 4.016 5.460) 13.853 2.473 ( -3.915 0.540 -3.747) 5.446 2.787 ( 0.838 2.604 -13.433) 13.709 3.178 ( 5.915 3.110 -5.063) 8.384 3.296 ( 5.324 7.761 0.713) 9.439 3.423 ( 4.072 1.198 4.475) 6.168 4.080 ( -4.110 -9.099 -7.786) 12.661 4.501 ( -3.685 -5.386 15.205) 16.547 5.023 ( 15.959 1.842 -0.945) 16.093 7.259 ( 7.043 -5.609 -0.474) 9.016 7.301 ( 7.306 -11.650 0.455) 13.759 9.117 ( -13.730 -21.186 -9.379) 26.932 19.158 ( -0.363 -2.520 0.465) 2.588 19.735 ( -1.537 -3.147 12.906) 13.372 ======================= Grid point 116 (51/126) ======================= q-point: ( 0.08 -0.58 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.872 ( 0.007 3.988 -12.529) 13.149 2.210 ( 3.184 -0.335 7.994) 8.611 2.285 ( -8.526 3.016 -9.202) 12.902 2.664 ( 2.365 7.529 0.729) 7.925 3.214 ( -4.717 -2.298 1.992) 5.613 3.348 ( -0.571 4.930 1.546) 5.198 3.645 ( -5.678 -3.845 -7.405) 10.093 3.816 ( 3.390 -9.795 9.427) 14.011 4.613 ( 2.027 -4.225 -0.638) 4.729 5.285 ( -11.391 -2.709 1.396) 11.792 7.311 ( -0.356 -36.482 -1.640) 36.521 7.502 ( -7.519 -6.078 -0.683) 9.692 8.768 ( 6.476 -27.123 4.403) 28.231 19.182 ( 1.075 -4.212 -2.465) 4.997 19.869 ( 3.981 -4.499 -5.918) 8.433 ======================= Grid point 118 (52/126) ======================= q-point: ( 0.08 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.236 ( -2.153 11.643 -0.000) 11.841 1.770 ( 3.793 14.420 -0.000) 14.910 2.406 ( 5.435 -4.235 0.000) 6.890 2.914 ( 4.513 9.688 -0.000) 10.688 3.154 ( 3.746 5.899 -0.000) 6.987 3.215 ( 2.530 -1.541 0.000) 2.962 3.336 ( 1.299 4.328 -0.000) 4.518 4.332 ( -7.621 -1.252 -0.000) 7.724 4.436 ( -7.811 1.421 -0.000) 7.939 5.009 ( 0.868 21.155 -0.000) 21.173 7.267 ( -1.672 14.666 -0.000) 14.761 7.627 ( -13.641 26.359 -0.000) 29.680 9.648 ( -18.271 -8.622 -0.000) 20.203 19.223 ( -2.487 0.376 -0.000) 2.515 19.602 ( -1.397 3.809 -0.000) 4.057 ======================= Grid point 119 (53/126) ======================= q-point: ( 0.08 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.600 ( 5.203 3.083 20.230) 21.115 2.159 ( 9.101 0.265 5.428) 10.600 2.430 ( -1.214 1.546 -10.325) 10.510 2.846 ( -0.187 2.839 -8.775) 9.225 3.285 ( 0.139 1.655 -5.212) 5.471 3.436 ( -1.584 2.398 2.632) 3.897 3.505 ( 1.361 -1.129 1.977) 2.652 3.760 ( -3.710 -11.433 -7.995) 14.436 4.349 ( -1.139 -3.615 16.077) 16.517 5.253 ( 7.625 -1.779 -0.648) 7.856 6.544 ( -15.004 -37.914 -2.376) 40.844 7.446 ( 6.299 -1.001 -0.993) 6.455 8.255 ( -17.258 -28.201 -0.872) 33.074 19.092 ( -0.397 -3.035 -0.394) 3.086 19.689 ( 1.345 -1.721 4.818) 5.290 ======================= Grid point 120 (54/126) ======================= q-point: ( 0.08 -0.58 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.012 ( -1.478 1.478 -19.164) 19.278 2.122 ( -6.262 6.262 -7.093) 11.346 2.241 ( 1.164 -1.164 4.385) 4.684 2.782 ( -1.234 1.234 -2.201) 2.809 3.121 ( -3.182 3.182 6.326) 7.763 3.446 ( -3.622 3.622 2.054) 5.518 3.502 ( -0.971 0.971 -2.840) 3.154 3.730 ( 7.369 -7.369 6.605) 12.338 4.618 ( 3.277 -3.277 -2.652) 5.339 5.063 ( -6.194 6.194 2.762) 9.185 6.896 ( 19.841 -19.841 -2.040) 28.134 7.339 ( -2.754 2.754 -0.806) 3.978 8.564 ( 17.548 -17.548 5.710) 25.465 19.147 ( 2.921 -2.921 -3.362) 5.326 19.867 ( 5.118 -5.118 -8.309) 11.020 ======================= Grid point 122 (55/126) ======================= q-point: ( 0.08 -0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.409 ( -3.133 11.436 -0.000) 11.858 2.090 ( 1.452 11.907 -0.000) 11.995 2.434 ( 5.483 -3.591 0.000) 6.554 2.949 ( 1.776 -2.788 0.000) 3.305 3.302 ( 3.801 0.989 0.000) 3.928 3.338 ( 2.012 -0.229 0.000) 2.024 3.461 ( 2.021 5.018 -0.000) 5.409 4.088 ( -11.456 -3.137 -0.000) 11.878 4.266 ( -8.744 0.004 -0.000) 8.744 5.306 ( -2.570 10.162 -0.000) 10.482 7.352 ( -37.960 1.290 -0.000) 37.982 7.482 ( -1.928 9.444 -0.000) 9.639 8.890 ( -31.522 -13.958 -0.000) 34.474 19.171 ( -3.794 0.826 -0.000) 3.883 19.659 ( -1.797 5.148 -0.000) 5.452 ======================= Grid point 123 (56/126) ======================= q-point: ( 0.08 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.772 ( 3.444 3.344 17.808) 18.443 2.284 ( 7.120 -3.954 6.077) 10.162 2.471 ( -0.380 2.450 -7.851) 8.233 2.912 ( 1.063 3.928 -16.574) 17.067 3.159 ( -8.962 -4.968 -0.664) 10.268 3.368 ( 1.232 -2.556 -2.704) 3.920 3.482 ( 2.380 -2.238 0.056) 3.267 3.612 ( -1.093 -2.153 -4.266) 4.902 4.357 ( 3.863 1.390 13.075) 13.705 5.247 ( -6.690 -3.843 1.774) 7.916 5.571 ( 3.815 -30.973 -1.347) 31.236 7.425 ( -6.549 -4.997 0.870) 8.283 7.610 ( 5.895 -14.386 -1.699) 15.639 19.036 ( 0.628 -2.271 -0.897) 2.521 19.696 ( 2.188 -1.653 0.787) 2.853 ======================= Grid point 126 (57/126) ======================= q-point: ( 0.08 -0.08 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.589 ( -1.974 11.349 -0.000) 11.519 2.294 ( -3.133 9.842 -0.000) 10.329 2.482 ( 4.984 -2.624 0.000) 5.632 2.981 ( 3.760 -0.455 0.000) 3.787 3.266 ( -1.238 -6.716 0.000) 6.829 3.351 ( 2.854 -2.269 0.000) 3.646 3.541 ( -0.734 2.764 -0.000) 2.860 3.808 ( -9.922 -1.893 -0.000) 10.101 4.171 ( -3.182 4.525 -0.000) 5.531 5.314 ( -4.328 -3.453 -0.000) 5.536 6.421 ( -47.234 1.610 -0.000) 47.262 7.517 ( -4.102 -2.458 -0.000) 4.782 8.060 ( -28.454 0.190 -0.000) 28.454 19.114 ( -4.113 1.713 -0.000) 4.456 19.729 ( -2.670 5.822 -0.000) 6.405 ======================= Grid point 130 (58/126) ======================= q-point: ( 0.08 -0.33 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.852 ( -2.664 10.683 -5.188) 12.171 2.038 ( 5.439 -6.978 0.121) 8.848 2.158 ( 4.980 7.401 -0.721) 8.950 2.565 ( 2.059 -7.040 15.478) 17.129 3.168 ( 2.447 -1.360 0.511) 2.846 3.389 ( -1.623 -0.037 -0.132) 1.629 3.702 ( -1.727 8.586 -13.017) 15.689 4.242 ( -4.494 -7.298 10.254) 13.364 4.735 ( -5.621 -1.474 -8.942) 10.665 5.450 ( 0.380 -1.041 -0.121) 1.115 7.648 ( -0.474 0.536 0.126) 0.726 8.778 ( -19.693 1.036 -0.134) 19.721 9.761 ( -15.688 -6.091 2.437) 17.005 19.341 ( -2.320 3.055 1.935) 4.296 19.931 ( -1.908 6.599 -2.739) 7.396 ======================= Grid point 131 (59/126) ======================= q-point: ( 0.08 0.92 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.710 ( -5.448 5.448 -0.000) 7.705 2.360 ( -7.000 7.000 -0.000) 9.899 2.507 ( 3.115 -3.115 0.000) 4.405 3.001 ( -0.218 0.218 -0.000) 0.308 3.173 ( 3.509 -3.509 0.000) 4.962 3.352 ( 2.840 -2.840 0.000) 4.016 3.618 ( 1.006 -1.006 0.000) 1.423 3.621 ( -5.533 5.533 -0.000) 7.825 4.267 ( -2.226 2.226 -0.000) 3.148 5.089 ( 1.018 -1.018 0.000) 1.440 5.942 ( -27.431 27.431 -0.000) 38.793 7.347 ( -0.980 0.980 -0.000) 1.386 7.848 ( -14.213 14.213 -0.000) 20.101 19.088 ( -3.131 3.131 -0.000) 4.427 19.764 ( -4.554 4.554 -0.000) 6.441 ======================= Grid point 135 (60/126) ======================= q-point: ( 0.08 0.67 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.964 ( 0.680 2.397 3.150) 4.016 2.072 ( 4.340 1.294 -3.260) 5.580 2.379 ( 4.979 0.722 4.381) 6.671 2.561 ( 7.982 -1.015 11.057) 13.675 3.151 ( 3.988 -6.814 -2.755) 8.362 3.320 ( -3.042 -1.359 -0.590) 3.384 3.750 ( -5.281 3.156 -9.425) 11.255 3.956 ( -5.572 -9.342 10.250) 14.946 4.583 ( -5.619 -0.786 -11.125) 12.488 5.293 ( -0.848 -13.571 -1.321) 13.661 7.559 ( -1.904 -6.949 1.110) 7.290 8.091 ( -30.227 -12.871 1.787) 32.902 9.188 ( -22.085 -8.271 -2.668) 23.734 19.340 ( -4.463 3.847 3.896) 7.063 20.046 ( -4.341 10.455 2.298) 11.552 ======================= Grid point 139 (61/126) ======================= q-point: ( 0.08 0.67 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.058 ( 5.957 0.092 4.363) 7.384 2.142 ( -0.981 0.596 -1.814) 2.147 2.407 ( 3.839 -4.148 11.525) 12.836 2.780 ( 10.462 0.946 7.613) 12.973 3.018 ( 0.153 -10.198 -1.516) 10.311 3.310 ( 1.079 3.691 -3.323) 5.082 3.597 ( -5.828 -5.342 0.547) 7.925 3.758 ( -1.998 -1.744 0.988) 2.830 4.536 ( -0.532 2.595 -11.987) 12.276 4.945 ( 1.033 -16.958 -2.482) 17.170 7.341 ( -8.264 -4.450 3.571) 10.043 7.380 ( -11.344 -5.740 2.053) 12.878 8.735 ( -12.430 0.466 -6.036) 13.826 19.327 ( -5.433 4.947 5.210) 9.007 20.144 ( -7.838 10.739 5.108) 14.242 ======================= Grid point 142 (62/126) ======================= q-point: ( 0.08 0.42 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.444 ( 4.304 -11.986 5.388) 13.828 1.750 ( 5.646 -7.100 22.568) 24.323 2.261 ( 1.534 -10.970 -3.918) 11.750 2.420 ( 6.675 -1.695 -4.219) 8.076 2.836 ( -0.315 -0.910 -2.389) 2.575 3.060 ( -2.216 -15.681 9.505) 18.470 3.293 ( 5.246 -6.956 4.633) 9.867 4.082 ( -1.997 -5.320 -12.567) 13.792 4.311 ( 3.440 -31.895 -4.132) 32.345 4.919 ( -2.077 3.556 -7.295) 8.377 6.814 ( 6.213 -57.745 4.420) 58.246 7.073 ( 0.025 -15.130 3.102) 15.444 8.889 ( 4.331 -28.338 -28.823) 40.652 19.414 ( -2.417 4.219 12.044) 12.988 20.532 ( -6.732 18.453 20.050) 28.068 ======================= Grid point 146 (63/126) ======================= q-point: ( 0.08 0.42 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.361 ( 11.805 -11.805 8.665) 18.810 1.736 ( 5.941 -5.941 25.136) 26.503 2.121 ( 10.446 -10.446 -4.100) 15.331 2.596 ( 8.794 -8.794 -7.351) 14.447 2.678 ( -2.038 2.038 5.740) 6.422 2.903 ( 6.739 -6.739 4.577) 10.572 3.289 ( 4.809 -4.809 5.072) 8.484 3.964 ( 20.530 -20.530 -4.479) 29.378 3.984 ( 2.676 -2.676 -12.803) 13.350 4.939 ( -4.358 4.358 -8.991) 10.901 6.237 ( 36.606 -36.606 5.400) 52.049 6.890 ( 7.326 -7.326 5.208) 11.596 8.630 ( 19.687 -19.687 -34.083) 44.009 19.435 ( -4.514 4.514 13.523) 14.954 20.663 ( -15.845 15.845 21.584) 31.112 ======================= Grid point 152 (64/126) ======================= q-point: ( 0.12 -0.12 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.010 ( -15.114 -0.000 -0.000) 15.114 1.355 ( -16.850 -0.000 -0.000) 16.850 2.231 ( -31.612 -0.000 -0.000) 31.612 2.338 ( 3.781 0.000 0.000) 3.781 2.914 ( -9.938 -0.000 -0.000) 9.938 3.164 ( -8.241 -0.000 -0.000) 8.241 3.396 ( 10.653 0.000 0.000) 10.653 4.387 ( -31.611 -0.000 -0.000) 31.611 4.467 ( -2.480 -0.000 -0.000) 2.480 4.535 ( -8.412 -0.000 -0.000) 8.412 6.757 ( -64.342 -0.000 -0.000) 64.342 7.026 ( -15.912 -0.000 -0.000) 15.912 9.970 ( -3.015 -0.000 -0.000) 3.015 19.268 ( 0.019 0.000 0.000) 0.019 19.553 ( -4.109 -0.000 -0.000) 4.109 ======================= Grid point 153 (65/126) ======================= q-point: ( 0.12 0.12 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.329 ( 0.000 0.000 16.531) 16.531 0.329 ( 0.000 0.000 16.531) 16.531 0.995 ( 0.000 0.000 51.003) 51.003 2.272 ( -0.000 -0.000 -7.677) 7.677 2.272 ( -0.000 -0.000 -7.677) 7.677 2.751 ( -0.000 -0.000 -2.541) 2.541 2.751 ( -0.000 -0.000 -2.541) 2.541 3.002 ( 0.000 0.000 0.794) 0.794 3.002 ( 0.000 0.000 0.794) 0.794 3.799 ( -0.000 -0.000 -4.450) 4.450 6.323 ( -0.000 -0.000 -20.004) 20.004 6.461 ( 0.000 0.000 2.636) 2.636 6.461 ( 0.000 0.000 2.636) 2.636 19.418 ( 0.000 0.000 11.779) 11.779 22.087 ( -0.000 -0.000 -5.447) 5.447 ======================= Grid point 154 (66/126) ======================= q-point: ( 0.12 0.38 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.405 ( 13.113 0.000 1.960) 13.259 1.679 ( 8.160 0.000 23.253) 24.643 2.286 ( 0.596 -0.000 -1.973) 2.061 2.310 ( 15.060 0.000 -3.497) 15.461 2.838 ( -1.593 -0.000 -2.050) 2.597 3.120 ( 18.744 0.000 11.536) 22.009 3.207 ( 5.704 0.000 1.665) 5.942 4.103 ( 6.662 -0.000 -12.410) 14.085 4.279 ( 34.311 0.000 -4.406) 34.593 4.939 ( -3.775 -0.000 -8.689) 9.474 6.749 ( 67.099 0.000 4.998) 67.285 7.075 ( 14.831 0.000 1.961) 14.960 8.839 ( 34.740 -0.000 -29.413) 45.519 19.439 ( -4.509 0.000 12.593) 13.376 20.603 ( -20.510 0.000 20.272) 28.838 ======================= Grid point 155 (67/126) ======================= q-point: ( 0.12 -0.38 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.885 ( -10.445 -0.000 -6.282) 12.188 1.975 ( 5.549 0.000 -0.030) 5.549 2.103 ( -5.777 -0.000 0.027) 5.777 2.545 ( 7.803 0.000 15.864) 17.679 3.143 ( 1.255 0.000 1.176) 1.720 3.405 ( 0.111 0.000 0.019) 0.112 3.720 ( -9.434 -0.000 -14.272) 17.108 4.288 ( 7.597 0.000 10.539) 12.992 4.796 ( 1.914 -0.000 -8.553) 8.764 5.443 ( 0.936 0.000 -0.032) 0.937 7.651 ( -0.425 -0.000 0.015) 0.425 8.979 ( -0.887 -0.000 -0.523) 1.030 9.922 ( 6.396 0.000 2.883) 7.016 19.365 ( -3.217 0.000 2.027) 3.802 19.951 ( -6.730 -0.000 -2.949) 7.348 ======================= Grid point 165 (68/126) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.361 ( 3.996 3.996 25.040) 25.670 1.675 ( 10.030 10.030 4.958) 15.026 2.530 ( -0.852 -0.852 1.155) 1.669 2.728 ( 5.223 5.223 -14.456) 16.234 3.046 ( 6.569 6.569 -6.343) 11.249 3.167 ( 6.203 6.203 -2.877) 9.233 3.353 ( 3.149 3.149 4.555) 6.370 4.163 ( -3.983 -3.983 -7.893) 9.697 4.595 ( -5.082 -5.082 16.653) 18.137 4.714 ( 13.372 13.372 -1.697) 18.987 7.094 ( 6.990 6.990 2.864) 10.292 7.165 ( 7.991 7.991 -1.915) 11.463 9.367 ( -10.394 -10.394 -17.397) 22.775 19.175 ( -1.313 -1.313 1.464) 2.364 19.794 ( -4.157 -4.157 19.655) 20.515 ======================= Grid point 166 (69/126) ======================= q-point: ( 0.12 -0.62 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.872 ( 0.000 1.279 -0.000) 1.279 2.176 ( 0.000 2.139 -0.000) 2.139 2.387 ( 0.000 3.399 0.000) 3.399 2.625 ( -0.000 7.332 -0.000) 7.332 3.262 ( 0.000 -4.195 0.000) 4.195 3.354 ( 0.000 5.176 0.000) 5.176 3.725 ( -0.000 -6.498 -0.001) 6.498 3.760 ( 0.000 -8.976 0.000) 8.976 4.592 ( 0.000 -4.981 -0.000) 4.981 5.407 ( 0.000 -3.004 -0.000) 3.004 7.310 ( 0.000 -45.632 -0.000) 45.632 7.588 ( 0.000 -5.325 0.000) 5.325 8.693 ( 0.000 -32.202 0.000) 32.202 19.171 ( 0.000 -4.410 0.000) 4.410 19.829 ( 0.000 -3.865 -0.000) 3.865 ======================= Grid point 169 (70/126) ======================= q-point: ( 0.12 -0.12 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.280 ( -1.887 13.382 -0.000) 13.514 1.697 ( 3.143 14.149 -0.000) 14.494 2.296 ( 4.703 -5.205 0.000) 7.015 2.827 ( 3.432 19.399 -0.000) 19.700 3.101 ( 1.631 6.570 -0.000) 6.770 3.192 ( 0.265 -6.921 0.000) 6.926 3.313 ( 0.919 5.052 -0.000) 5.135 4.454 ( -4.326 0.172 -0.000) 4.330 4.585 ( -6.404 4.000 -0.000) 7.551 4.982 ( 1.799 23.099 -0.000) 23.169 7.310 ( -2.057 14.666 -0.000) 14.810 7.842 ( -7.461 43.202 -0.000) 43.841 9.932 ( -9.656 -0.761 -0.000) 9.686 19.264 ( -1.493 1.052 -0.000) 1.826 19.629 ( -1.080 4.488 -0.000) 4.616 ======================= Grid point 170 (71/126) ======================= q-point: ( 0.12 0.12 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.512 ( 3.734 3.734 24.285) 24.853 2.003 ( 6.253 6.253 4.685) 10.008 2.457 ( -1.415 -1.415 -9.098) 9.316 2.835 ( 1.540 1.540 -8.867) 9.131 3.244 ( 3.212 3.212 -6.029) 7.548 3.438 ( 4.896 4.896 1.022) 7.000 3.441 ( 1.318 1.318 3.448) 3.919 3.894 ( -8.846 -8.846 -7.739) 14.710 4.405 ( -4.058 -4.058 16.823) 17.775 5.102 ( 6.197 6.197 -1.137) 8.837 6.903 ( -19.307 -19.307 -2.064) 27.383 7.329 ( 4.514 4.514 0.231) 6.387 8.669 ( -22.527 -22.527 -4.482) 32.172 19.114 ( -1.735 -1.735 0.014) 2.453 19.688 ( -1.270 -1.270 8.891) 9.070 ======================= Grid point 171 (72/126) ======================= q-point: ( 0.12 -0.62 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.971 ( 2.823 5.377 -7.516) 9.663 2.220 ( -0.487 1.890 1.964) 2.769 2.318 ( -8.732 0.365 -11.372) 14.343 2.753 ( 3.362 0.553 1.407) 3.686 3.181 ( -2.119 -0.224 5.132) 5.557 3.446 ( 0.872 4.037 2.687) 4.927 3.574 ( -3.090 -3.089 -3.429) 5.554 3.608 ( 4.050 -10.456 3.877) 11.864 4.552 ( 2.773 -1.990 -2.305) 4.119 5.226 ( -8.786 -2.579 2.185) 9.414 6.526 ( 15.645 -38.067 -1.355) 41.179 7.427 ( -5.546 -2.775 0.765) 6.249 8.232 ( 14.329 -25.150 1.352) 28.977 19.102 ( 1.524 -3.536 -1.603) 4.170 19.785 ( 2.840 -3.682 -4.445) 6.433 ======================= Grid point 173 (73/126) ======================= q-point: ( 0.12 -0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.481 ( -3.662 12.612 -0.000) 13.133 2.036 ( 3.876 12.140 -0.000) 12.744 2.307 ( 6.898 -5.536 0.000) 8.845 2.924 ( 0.705 -5.109 0.000) 5.157 3.230 ( 3.009 1.529 0.000) 3.376 3.301 ( 1.491 5.453 -0.000) 5.653 3.424 ( 1.617 5.494 -0.000) 5.727 4.295 ( -8.874 -2.598 -0.000) 9.246 4.457 ( -9.714 0.541 -0.000) 9.729 5.343 ( -0.868 11.266 -0.000) 11.299 7.522 ( -1.889 9.760 -0.000) 9.941 8.047 ( -30.100 15.032 -0.000) 33.645 9.480 ( -26.124 -7.837 -0.000) 27.274 19.245 ( -3.381 1.837 -0.000) 3.848 19.700 ( -2.092 6.026 -0.000) 6.379 ======================= Grid point 174 (74/126) ======================= q-point: ( 0.12 0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.685 ( 4.868 4.868 22.533) 23.561 2.181 ( 2.742 2.742 4.672) 6.072 2.460 ( 1.261 1.261 -10.523) 10.673 2.886 ( 1.397 1.397 -10.948) 11.125 3.321 ( 0.944 0.944 -5.624) 5.780 3.383 ( -9.314 -9.314 -0.392) 13.178 3.463 ( -0.061 -0.061 2.507) 2.508 3.629 ( -1.531 -1.531 -6.234) 6.599 4.313 ( 0.139 0.139 16.197) 16.199 5.253 ( 1.880 1.880 -1.028) 2.851 5.868 ( -27.739 -27.739 -1.302) 39.251 7.455 ( 1.873 1.873 -2.426) 3.592 7.766 ( -19.278 -19.278 1.259) 27.292 19.045 ( -1.466 -1.466 -0.558) 2.148 19.672 ( 0.162 0.162 2.753) 2.763 ======================= Grid point 177 (75/126) ======================= q-point: ( 0.12 -0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.654 ( -4.086 12.534 -0.000) 13.183 2.322 ( 0.892 10.768 -0.000) 10.805 2.353 ( 7.659 -4.411 0.000) 8.839 2.891 ( 4.597 -2.557 0.000) 5.260 3.282 ( 3.708 -2.979 0.000) 4.757 3.297 ( -1.793 -3.469 0.000) 3.905 3.550 ( -0.399 3.626 -0.000) 3.647 4.023 ( -10.726 -3.623 -0.000) 11.321 4.284 ( -7.604 1.657 -0.000) 7.782 5.394 ( -3.367 -1.996 -0.000) 3.914 7.381 ( -46.324 1.817 -0.000) 46.360 7.589 ( -2.941 0.412 -0.000) 2.969 8.698 ( -33.299 -4.622 -0.000) 33.618 19.205 ( -4.799 2.609 -0.000) 5.462 19.789 ( -3.148 7.783 -0.000) 8.395 ======================= Grid point 178 (76/126) ======================= q-point: ( 0.12 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.817 ( -0.000 -0.000 21.087) 21.087 2.234 ( -0.000 -0.000 4.647) 4.647 2.495 ( -0.000 -0.000 -6.454) 6.454 2.987 ( 0.000 0.000 -27.170) 27.170 3.063 ( -0.000 -0.000 6.515) 6.515 3.338 ( -0.000 -0.000 -5.319) 5.319 3.458 ( -0.000 -0.000 2.075) 2.075 3.596 ( -0.000 -0.000 -3.947) 3.947 4.386 ( -0.000 -0.000 11.035) 11.035 5.155 ( -0.001 -0.001 4.570) 4.570 5.286 ( -0.000 -0.000 -1.038) 1.038 7.345 ( -0.001 -0.001 2.324) 2.324 7.490 ( -0.000 -0.000 -3.498) 3.498 19.013 ( -0.000 -0.000 -0.828) 0.828 19.679 ( -0.000 -0.000 0.682) 0.682 ======================= Grid point 183 (77/126) ======================= q-point: (-0.88 -0.13 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.806 ( -4.476 9.813 -0.000) 10.786 2.416 ( 6.140 -4.020 0.000) 7.339 2.475 ( -3.678 7.179 -0.000) 8.067 2.980 ( 3.551 0.339 0.000) 3.567 3.152 ( -1.997 -3.593 0.000) 4.111 3.276 ( 4.482 -5.101 0.000) 6.790 3.583 ( 0.638 0.860 -0.000) 1.070 3.772 ( -7.961 -1.248 -0.000) 8.058 4.281 ( -0.661 5.586 -0.000) 5.625 5.146 ( -4.751 -10.637 0.000) 11.650 6.625 ( -38.646 16.485 -0.000) 42.015 7.419 ( -5.060 -4.744 -0.000) 6.936 8.203 ( -21.079 10.995 -0.000) 23.775 19.170 ( -4.875 3.798 -0.000) 6.180 19.864 ( -5.253 7.511 -0.000) 9.166 ======================= Grid point 187 (78/126) ======================= q-point: ( 0.12 0.62 -0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.878 ( 5.043 -8.122 0.719) 9.588 2.067 ( -1.371 9.939 -2.934) 10.454 2.275 ( 4.732 3.477 1.814) 6.146 2.441 ( 3.815 -5.073 13.923) 15.302 3.083 ( 2.437 -6.730 -1.493) 7.312 3.366 ( -1.469 -2.063 -0.113) 2.535 3.834 ( -2.883 4.513 -12.386) 13.494 4.050 ( -3.474 -11.785 12.007) 17.179 4.691 ( -4.526 -2.790 -11.054) 12.266 5.292 ( 0.657 -14.520 -1.037) 14.572 7.580 ( -0.420 -7.022 0.597) 7.060 8.566 ( -16.372 -21.958 0.708) 27.399 9.546 ( -12.734 -15.698 -2.207) 20.334 19.413 ( -2.600 4.185 4.492) 6.667 20.117 ( -2.541 11.870 1.997) 12.302 ======================= Grid point 192 (79/126) ======================= q-point: ( 0.12 0.62 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.875 ( 9.594 -6.806 4.501) 12.595 2.200 ( -2.611 5.610 -3.634) 7.176 2.331 ( 3.570 -3.895 10.602) 11.845 2.559 ( 10.814 -0.390 8.290) 13.632 2.980 ( 2.960 -9.660 -3.128) 10.577 3.302 ( -0.343 -0.130 0.829) 0.906 3.723 ( -4.957 -10.148 8.799) 14.317 3.803 ( -3.115 -1.325 -7.817) 8.518 4.562 ( -2.340 -1.622 -12.868) 13.179 4.927 ( 1.308 -21.736 -2.936) 21.973 7.375 ( -0.752 -10.660 2.190) 10.909 7.698 ( -13.953 -25.876 2.736) 29.525 8.962 ( -9.912 -14.571 -7.329) 19.086 19.433 ( -4.872 5.376 6.547) 9.772 20.293 ( -6.717 13.947 5.275) 16.355 ======================= Grid point 196 (80/126) ======================= q-point: ( 0.12 0.62 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.931 ( 9.437 -9.437 5.548) 14.453 2.201 ( -1.799 1.799 -2.322) 3.444 2.325 ( 3.883 -3.883 12.023) 13.217 2.758 ( 4.901 -4.901 8.882) 11.266 2.815 ( 7.019 -7.019 -4.127) 10.750 3.382 ( -0.035 0.035 7.248) 7.248 3.490 ( 2.042 -2.042 1.953) 3.486 3.744 ( -0.084 0.084 -7.144) 7.145 4.582 ( -0.966 0.966 -14.808) 14.871 4.616 ( 13.966 -13.966 -2.273) 19.881 7.238 ( 4.888 -4.888 2.979) 7.527 7.251 ( 7.721 -7.721 3.952) 11.613 8.703 ( 3.592 -3.592 -9.899) 11.127 19.437 ( -5.905 5.905 7.347) 11.123 20.371 ( -11.576 11.576 6.505) 17.616 ======================= Grid point 199 (81/126) ======================= q-point: ( 0.12 0.38 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.171 ( 5.988 -14.870 8.219) 18.015 1.555 ( 10.861 -14.187 15.718) 23.797 2.011 ( 0.576 -9.464 11.253) 14.714 2.370 ( 10.657 -3.914 -4.300) 12.140 2.715 ( 0.440 -17.142 8.703) 19.230 2.863 ( -2.715 2.152 -4.008) 5.297 3.176 ( 6.147 -5.680 4.815) 9.656 3.658 ( 9.416 -30.749 -5.964) 32.706 3.934 ( 2.074 -9.357 -12.233) 15.540 4.976 ( 2.270 -4.289 -18.216) 18.852 5.631 ( 20.083 -51.039 11.856) 56.114 6.801 ( 1.643 -11.599 4.115) 12.416 8.235 ( 17.508 -36.084 -36.741) 54.392 19.517 ( -3.235 5.719 15.410) 16.752 20.956 ( -12.002 23.360 20.609) 33.384 ======================= Grid point 205 (82/126) ======================= q-point: ( 0.17 -0.17 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.301 ( -13.885 -0.000 -0.000) 13.885 1.662 ( -13.767 -0.000 -0.000) 13.767 2.245 ( 5.439 0.000 0.000) 5.439 2.791 ( -22.887 -0.000 -0.000) 22.887 3.085 ( -6.714 -0.000 -0.000) 6.714 3.191 ( 8.651 0.000 0.000) 8.651 3.303 ( -5.476 -0.000 -0.000) 5.476 4.499 ( -0.573 -0.000 -0.000) 0.573 4.659 ( -4.237 -0.000 -0.000) 4.237 4.956 ( -24.152 -0.000 -0.000) 24.152 7.333 ( -13.962 -0.000 -0.000) 13.962 7.918 ( -49.392 -0.000 -0.000) 49.392 10.029 ( -2.524 -0.000 -0.000) 2.524 19.280 ( -1.286 -0.000 -0.000) 1.286 19.641 ( -4.717 -0.000 -0.000) 4.717 ======================= Grid point 207 (83/126) ======================= q-point: ( 0.17 0.33 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 326 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.120 ( 15.162 0.000 5.791) 16.230 1.418 ( 19.371 0.000 14.808) 24.382 2.029 ( 9.566 0.000 19.125) 21.384 2.240 ( 3.823 -0.000 -5.767) 6.919 2.705 ( 18.902 0.000 4.707) 19.480 2.920 ( -1.833 -0.000 -1.909) 2.646 3.090 ( 6.064 0.000 3.770) 7.140 3.570 ( 34.136 0.000 -6.878) 34.822 3.911 ( 12.736 -0.000 -11.675) 17.278 4.906 ( 27.281 -0.000 -21.383) 34.662 5.459 ( 38.187 0.000 14.021) 40.680 6.794 ( 12.477 0.000 2.758) 12.778 8.035 ( 44.604 -0.000 -35.798) 57.193 19.551 ( -6.306 0.000 16.012) 17.209 21.087 ( -27.357 0.000 18.979) 33.296 ======================= Grid point 208 (84/126) ======================= q-point: ( 0.17 0.58 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.822 ( 8.635 0.000 -1.160) 8.713 2.084 ( -9.174 -0.000 -1.931) 9.375 2.220 ( -4.695 -0.000 1.323) 4.878 2.403 ( 6.264 0.000 14.334) 15.643 3.058 ( 6.742 0.000 -0.882) 6.799 3.380 ( 2.272 0.000 -0.025) 2.272 3.863 ( -4.724 -0.000 -13.149) 13.972 4.086 ( 12.375 0.000 12.422) 17.534 4.741 ( 3.391 -0.000 -11.162) 11.666 5.282 ( 14.999 0.000 -0.822) 15.022 7.583 ( 7.058 0.000 0.374) 7.068 8.732 ( 25.132 0.000 0.244) 25.133 9.677 ( 18.319 0.000 -1.943) 18.421 19.440 ( -4.318 0.000 4.717) 6.395 20.143 ( -12.396 -0.000 1.834) 12.531 ======================= Grid point 223 (85/126) ======================= q-point: ( 0.17 -0.67 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 302 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.939 ( 0.000 5.534 -0.000) 5.534 2.223 ( 0.000 2.779 -0.000) 2.779 2.431 ( 0.000 0.900 0.000) 0.900 2.698 ( -0.000 -0.831 -0.000) 0.831 3.201 ( 0.000 -1.315 0.000) 1.315 3.437 ( 0.000 2.155 0.000) 2.155 3.557 ( -0.000 -10.190 -0.000) 10.190 3.616 ( 0.000 -4.337 0.000) 4.337 4.522 ( 0.000 -2.017 -0.000) 2.017 5.336 ( 0.000 -3.737 -0.000) 3.737 6.348 ( -0.000 -46.629 -0.000) 46.629 7.504 ( 0.000 -3.867 0.000) 3.867 8.064 ( -0.000 -28.958 0.000) 28.958 19.087 ( 0.000 -3.804 0.000) 3.804 19.756 ( 0.000 -3.184 -0.000) 3.184 ======================= Grid point 226 (86/126) ======================= q-point: ( 0.17 -0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.544 ( -2.384 12.910 -0.000) 13.128 1.952 ( 3.751 11.334 -0.000) 11.938 2.178 ( 5.220 -6.497 0.000) 8.334 2.917 ( 0.163 -7.116 0.000) 7.118 3.186 ( 1.405 1.752 -0.000) 2.245 3.284 ( 0.196 12.112 -0.000) 12.113 3.396 ( 1.163 3.989 -0.000) 4.155 4.435 ( -4.846 -2.298 -0.000) 5.364 4.631 ( -6.960 0.693 -0.000) 6.994 5.341 ( 0.781 11.990 -0.000) 12.015 7.552 ( -0.969 8.814 -0.000) 8.867 8.523 ( -16.515 23.787 -0.000) 28.958 9.899 ( -14.756 -2.926 -0.000) 15.043 19.300 ( -1.981 2.539 -0.000) 3.220 19.736 ( -1.372 6.396 -0.000) 6.542 ======================= Grid point 228 (87/126) ======================= q-point: ( 0.17 -0.67 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 318 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.059 ( -2.907 2.907 3.333) 5.293 2.302 ( -2.754 2.754 -7.263) 8.241 2.313 ( -2.891 2.891 -13.100) 13.723 2.699 ( 5.052 -5.052 6.641) 9.755 3.194 ( -0.802 0.802 7.132) 7.222 3.398 ( 7.675 -7.675 -0.410) 10.862 3.519 ( 0.027 -0.027 -3.276) 3.276 3.530 ( -0.080 0.080 2.197) 2.200 4.521 ( 1.324 -1.324 -2.929) 3.477 5.211 ( -1.771 1.771 3.324) 4.163 5.862 ( 26.374 -26.374 -1.389) 37.325 7.401 ( -0.633 0.633 2.719) 2.863 7.797 ( 17.343 -17.343 -1.828) 24.595 19.046 ( 1.989 -1.989 -0.771) 2.916 19.727 ( 2.060 -2.060 -2.410) 3.781 ======================= Grid point 230 (88/126) ======================= q-point: ( 0.17 -0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.737 ( -3.821 12.616 -0.000) 13.182 2.187 ( 8.417 -6.272 0.000) 10.497 2.257 ( 4.992 9.746 -0.000) 10.950 2.811 ( 3.254 -5.351 0.000) 6.263 3.213 ( 2.973 -3.313 0.000) 4.451 3.340 ( -2.383 -0.576 -0.000) 2.452 3.557 ( -0.221 6.340 -0.000) 6.344 4.219 ( -8.499 -5.129 -0.000) 9.927 4.455 ( -8.841 -0.736 -0.000) 8.871 5.441 ( -1.275 -1.676 0.000) 2.106 7.633 ( -1.434 0.970 -0.000) 1.731 8.217 ( -35.723 1.676 -0.000) 35.763 9.333 ( -28.433 -7.197 -0.000) 29.330 19.298 ( -4.204 3.437 -0.000) 5.430 19.850 ( -2.790 9.025 -0.000) 9.446 ======================= Grid point 235 (89/126) ======================= q-point: (-0.83 -0.17 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.896 ( -4.362 11.099 -0.000) 11.926 2.259 ( 9.284 -4.974 0.000) 10.532 2.492 ( 1.986 5.003 -0.000) 5.383 2.867 ( 6.864 0.647 0.000) 6.895 3.182 ( 4.595 -6.797 0.000) 8.205 3.226 ( -4.471 -2.606 -0.000) 5.175 3.600 ( -2.123 1.146 -0.000) 2.412 3.934 ( -7.974 -5.238 -0.000) 9.540 4.326 ( -3.872 2.299 -0.000) 4.503 5.234 ( -3.484 -13.045 0.000) 13.502 7.416 ( -38.382 1.131 -0.000) 38.398 7.515 ( -3.978 -6.391 0.000) 7.528 8.676 ( -25.111 0.821 -0.000) 25.124 19.276 ( -5.562 4.453 -0.000) 7.125 19.970 ( -5.125 10.158 -0.000) 11.378 ======================= Grid point 240 (90/126) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 201 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.974 ( -6.868 6.868 -0.000) 9.713 2.313 ( 6.544 -6.544 0.000) 9.255 2.551 ( -0.329 0.329 -0.000) 0.465 2.966 ( 2.523 -2.523 0.000) 3.569 3.153 ( 6.761 -6.761 0.000) 9.561 3.161 ( -4.241 4.241 -0.000) 5.997 3.569 ( 1.323 -1.323 0.000) 1.871 3.778 ( -1.677 1.677 -0.000) 2.371 4.360 ( -1.796 1.796 -0.000) 2.541 4.974 ( 5.498 -5.498 0.000) 7.775 7.007 ( -20.258 20.258 -0.000) 28.648 7.367 ( 0.547 -0.547 0.000) 0.774 8.440 ( -12.049 12.049 -0.000) 17.040 19.264 ( -5.467 5.467 -0.000) 7.732 20.025 ( -8.326 8.326 -0.000) 11.775 ======================= Grid point 244 (91/126) ======================= q-point: ( 0.17 0.58 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.707 ( 6.481 -8.824 1.157) 11.010 2.230 ( -0.322 4.441 3.067) 5.407 2.278 ( 1.210 -2.985 4.801) 5.781 2.371 ( 7.399 -1.647 7.840) 10.905 2.927 ( 1.870 -7.584 -2.093) 8.086 3.313 ( -0.489 -3.018 0.697) 3.136 3.770 ( -0.794 -15.253 12.558) 19.773 3.886 ( -3.819 0.063 -10.446) 11.123 4.625 ( -3.473 -4.380 -13.951) 15.030 4.886 ( 2.519 -24.595 -2.950) 24.899 7.382 ( -0.079 -12.102 1.317) 12.174 7.914 ( -7.372 -42.193 1.955) 42.877 9.121 ( -5.664 -26.551 -7.223) 28.093 19.513 ( -2.892 5.831 7.517) 9.943 20.403 ( -3.975 16.446 4.883) 17.611 ======================= Grid point 249 (92/126) ======================= q-point: ( 0.17 0.58 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.718 ( 11.002 -8.915 5.023) 15.025 2.194 ( 3.175 -7.987 -4.818) 9.853 2.245 ( 2.985 -3.297 14.361) 15.034 2.568 ( 10.149 0.997 3.414) 10.754 2.792 ( -1.346 -7.609 0.008) 7.727 3.306 ( 4.207 -0.497 8.988) 9.936 3.497 ( 0.747 -10.267 9.326) 13.890 3.774 ( -3.046 -2.244 -11.912) 12.499 4.364 ( 9.424 -23.015 -3.575) 25.126 4.614 ( -0.749 -3.399 -17.008) 17.361 7.068 ( 9.288 -33.517 4.109) 35.022 7.166 ( 2.788 -11.808 2.821) 12.456 8.603 ( 5.835 -20.759 -12.109) 24.730 19.555 ( -5.553 6.703 9.201) 12.666 20.595 ( -10.273 15.739 6.433) 19.865 ======================= Grid point 256 (93/126) ======================= q-point: ( 0.17 0.33 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 318 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.892 ( 10.677 -10.677 11.586) 19.033 1.198 ( 18.774 -18.774 8.445) 27.861 1.928 ( 0.168 -0.168 28.672) 28.673 2.261 ( 7.138 -7.138 -9.005) 13.527 2.416 ( 10.579 -10.579 5.879) 16.075 2.906 ( -1.869 1.869 -2.357) 3.541 2.998 ( 12.535 -12.535 0.352) 17.731 3.215 ( 10.762 -10.762 -2.485) 15.421 3.703 ( 14.702 -14.702 -12.188) 24.100 4.283 ( 41.117 -41.117 -9.123) 58.860 5.375 ( -7.898 7.898 -2.499) 11.446 6.629 ( 5.003 -5.003 4.259) 8.258 7.509 ( 33.060 -33.060 -32.736) 57.075 19.623 ( -4.313 4.313 17.247) 18.293 21.418 ( -20.243 20.243 11.846) 30.982 ======================= Grid point 258 (94/126) ======================= q-point: ( 0.21 -0.21 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.570 ( -12.912 -0.000 -0.000) 12.912 1.911 ( -11.022 -0.000 -0.000) 11.022 2.122 ( 6.755 0.000 0.000) 6.755 2.915 ( 7.980 0.000 0.000) 7.980 3.172 ( -1.780 -0.000 -0.000) 1.780 3.285 ( -15.626 -0.000 -0.000) 15.626 3.383 ( -2.471 -0.000 -0.000) 2.471 4.484 ( 2.200 0.000 0.000) 2.200 4.707 ( -0.522 -0.000 -0.000) 0.522 5.329 ( -12.457 -0.000 -0.000) 12.457 7.561 ( -8.252 -0.000 -0.000) 8.252 8.691 ( -26.759 -0.000 -0.000) 26.759 10.050 ( 1.082 0.000 0.000) 1.082 19.321 ( -2.791 -0.000 -0.000) 2.791 19.750 ( -6.486 -0.000 -0.000) 6.486 ======================= Grid point 260 (95/126) ======================= q-point: ( 0.21 0.29 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.811 ( 14.585 0.000 10.825) 18.163 0.945 ( 24.476 0.000 11.005) 26.837 1.944 ( 0.083 0.000 36.180) 36.180 2.150 ( 4.417 -0.000 -8.791) 9.838 2.321 ( 17.756 0.000 -0.560) 17.765 2.859 ( 18.959 0.000 -3.952) 19.367 2.930 ( 3.732 -0.000 -2.525) 4.506 3.105 ( 7.527 0.000 -0.093) 7.527 3.444 ( 42.762 0.000 -8.432) 43.586 3.903 ( 29.258 0.000 -6.270) 29.923 5.493 ( -16.457 -0.000 -10.733) 19.648 6.595 ( 6.967 0.000 3.330) 7.722 7.112 ( 44.275 -0.000 -24.118) 50.417 19.670 ( -4.812 0.000 17.780) 18.420 21.647 ( -25.329 -0.000 3.884) 25.625 ======================= Grid point 261 (96/126) ======================= q-point: ( 0.21 0.54 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.638 ( 9.577 0.000 -0.443) 9.587 2.232 ( -3.984 0.000 12.083) 12.723 2.279 ( -0.958 0.000 0.636) 1.150 2.280 ( 6.165 0.000 3.235) 6.962 2.909 ( 6.572 0.000 -1.400) 6.719 3.318 ( 3.797 0.000 0.246) 3.805 3.777 ( 16.369 0.000 11.944) 20.263 3.926 ( 0.361 -0.000 -9.262) 9.269 4.670 ( 3.344 -0.000 -15.513) 15.869 4.851 ( 27.525 0.000 -1.794) 27.584 7.382 ( 12.402 0.000 0.815) 12.428 7.989 ( 48.131 0.000 1.618) 48.159 9.180 ( 31.068 0.000 -6.962) 31.839 19.543 ( -6.030 0.000 7.883) 9.924 20.444 ( -17.407 -0.000 4.625) 18.011 ======================= Grid point 280 (97/126) ======================= q-point: ( 0.21 -0.71 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.088 ( 0.000 8.686 -0.000) 8.686 2.293 ( 0.000 4.073 -0.000) 4.073 2.416 ( 0.000 -2.540 0.000) 2.540 2.612 ( -0.000 -6.230 -0.000) 6.230 3.201 ( 0.001 0.565 -0.000) 0.565 3.314 ( -0.000 -9.359 0.001) 9.359 3.504 ( 0.000 1.059 0.001) 1.059 3.546 ( 0.000 -2.705 -0.001) 2.705 4.504 ( 0.000 -0.070 -0.000) 0.070 5.270 ( 0.001 -2.588 -0.000) 2.588 5.552 ( -0.001 -29.727 0.000) 29.727 7.437 ( 0.001 -2.556 -0.000) 2.556 7.588 ( -0.001 -17.175 0.000) 17.175 19.025 ( 0.000 -2.190 0.000) 2.190 19.706 ( 0.000 -1.779 -0.000) 1.779 ======================= Grid point 283 (98/126) ======================= q-point: ( 0.21 -0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.798 ( -2.186 12.323 -0.000) 12.515 2.038 ( 5.839 -7.446 0.000) 9.462 2.153 ( 4.523 8.561 -0.000) 9.682 2.761 ( 1.649 -7.269 0.000) 7.453 3.167 ( 1.495 -3.614 0.000) 3.911 3.385 ( -1.859 0.196 -0.000) 1.869 3.558 ( 0.073 9.269 -0.000) 9.269 4.354 ( -4.712 -5.897 0.000) 7.548 4.613 ( -6.219 -2.448 -0.000) 6.684 5.449 ( 0.292 -1.472 0.000) 1.500 7.649 ( -0.339 0.756 -0.000) 0.829 8.777 ( -19.251 1.228 -0.000) 19.290 9.791 ( -16.196 -8.528 -0.000) 18.304 19.367 ( -2.450 4.041 -0.000) 4.726 19.896 ( -1.641 9.686 -0.000) 9.824 ======================= Grid point 288 (99/126) ======================= q-point: (-0.79 -0.21 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.975 ( -3.173 10.010 -0.000) 10.501 2.061 ( 9.674 -5.519 0.000) 11.138 2.407 ( 5.831 4.378 0.000) 7.291 2.732 ( 5.958 -1.944 0.000) 6.267 3.099 ( 3.538 -7.772 0.000) 8.539 3.310 ( -3.559 -1.793 -0.000) 3.985 3.653 ( -2.797 3.131 -0.000) 4.198 4.084 ( -6.733 -8.357 0.000) 10.732 4.427 ( -5.828 -1.948 -0.000) 6.145 5.279 ( -1.010 -14.148 0.000) 14.184 7.571 ( -1.584 -6.550 0.000) 6.739 8.110 ( -29.561 -12.422 -0.000) 32.064 9.165 ( -22.381 -10.294 -0.000) 24.635 19.384 ( -4.876 5.106 -0.000) 7.060 20.064 ( -4.132 12.302 -0.000) 12.977 ======================= Grid point 293 (100/126) ======================= q-point: (-0.79 -0.21 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.080 ( -2.453 6.224 -0.000) 6.690 2.152 ( 8.092 -5.324 0.000) 9.686 2.511 ( 3.615 -2.097 0.000) 4.180 2.873 ( 6.735 -2.161 0.000) 7.073 3.022 ( 5.964 -8.578 0.000) 10.447 3.252 ( -3.504 6.167 -0.000) 7.093 3.586 ( -3.644 -2.736 -0.000) 4.557 3.824 ( -2.754 -5.220 0.000) 5.902 4.367 ( 0.210 1.592 -0.000) 1.606 4.918 ( 1.067 -17.181 0.000) 17.214 7.379 ( -1.226 -6.437 0.000) 6.552 7.402 ( -18.374 -3.009 -0.000) 18.619 8.677 ( -11.469 -1.437 -0.000) 11.559 19.383 ( -6.200 6.074 -0.000) 8.679 20.191 ( -8.042 11.698 -0.000) 14.196 ======================= Grid point 302 (101/126) ======================= q-point: ( 0.21 0.54 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.522 ( 7.739 -9.706 2.722) 12.709 2.092 ( 4.916 -15.302 5.027) 16.840 2.230 ( -0.577 -2.249 6.129) 6.554 2.387 ( 7.471 -0.159 3.093) 8.088 2.832 ( -2.069 -1.174 -0.282) 2.395 3.249 ( 1.562 -3.714 5.361) 6.706 3.449 ( 3.092 -15.532 13.116) 20.563 3.842 ( -2.907 -4.595 -10.070) 11.445 4.235 ( 3.678 -32.866 -3.361) 33.242 4.616 ( 0.332 -3.037 -20.219) 20.449 6.907 ( 6.081 -55.590 3.588) 56.037 7.124 ( 1.453 -13.909 1.920) 14.116 8.494 ( 4.362 -35.087 -11.932) 37.316 19.648 ( -3.429 7.583 10.511) 13.406 20.766 ( -6.232 19.210 5.418) 20.910 ======================= Grid point 307 (102/126) ======================= q-point: ( 0.21 0.54 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.517 ( 10.849 -10.849 6.566) 16.688 1.953 ( 13.484 -13.484 -1.363) 19.117 2.205 ( 1.114 -1.114 11.514) 11.621 2.472 ( 9.544 -9.544 -4.992) 14.392 2.771 ( -3.978 3.978 5.609) 7.944 3.215 ( 7.586 -7.586 21.736) 24.239 3.368 ( 4.117 -4.117 2.890) 6.500 3.724 ( 2.106 -2.106 -12.430) 12.782 3.884 ( 21.815 -21.815 -3.302) 31.028 4.586 ( 1.340 -1.340 -22.987) 23.065 6.351 ( 34.810 -34.810 4.139) 49.403 6.979 ( 7.448 -7.448 3.584) 11.126 8.159 ( 22.328 -22.328 -14.583) 34.781 19.693 ( -6.712 6.712 11.428) 14.856 20.906 ( -14.575 14.575 5.312) 21.285 ======================= Grid point 312 (103/126) ======================= q-point: ( 0.25 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.821 ( -12.117 -0.000 -0.000) 12.117 1.975 ( 7.804 0.000 0.000) 7.804 2.104 ( -8.127 -0.000 -0.000) 8.127 2.745 ( 7.915 0.000 0.000) 7.915 3.152 ( 3.753 0.000 0.000) 3.753 3.405 ( 0.156 0.000 0.000) 0.156 3.557 ( -10.805 -0.000 -0.000) 10.805 4.402 ( 6.119 0.000 0.000) 6.119 4.680 ( 3.132 0.000 0.000) 3.132 5.443 ( 1.324 0.000 0.000) 1.324 7.652 ( -0.600 -0.000 -0.000) 0.600 8.972 ( -1.001 -0.000 -0.000) 1.001 9.957 ( 8.953 0.000 0.000) 8.953 19.392 ( -4.265 -0.000 -0.000) 4.265 19.912 ( -9.892 -0.000 -0.000) 9.892 ======================= Grid point 314 (104/126) ======================= q-point: ( 0.25 0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.633 ( 0.000 0.000 14.495) 14.495 0.633 ( 0.000 0.000 14.495) 14.495 1.974 ( 0.000 0.000 49.685) 49.685 2.097 ( -0.000 -0.000 -9.707) 9.707 2.097 ( -0.000 -0.000 -9.707) 9.707 2.634 ( -0.000 -0.000 -8.414) 8.414 2.634 ( -0.000 -0.000 -8.414) 8.414 3.052 ( 0.000 0.000 3.572) 3.572 3.052 ( 0.000 0.000 3.572) 3.572 3.686 ( -0.000 -0.000 -6.696) 6.696 5.782 ( -0.000 -0.000 -34.535) 34.535 6.524 ( 0.000 0.000 3.532) 3.532 6.524 ( 0.000 0.000 3.532) 3.532 19.721 ( 0.000 0.000 18.281) 18.281 21.937 ( -0.000 -0.000 -9.668) 9.668 ======================= Grid point 315 (105/126) ======================= q-point: ( 0.25 0.50 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.438 ( 10.278 0.000 1.337) 10.364 2.038 ( 16.895 0.000 8.184) 18.773 2.253 ( 3.616 0.000 -1.261) 3.830 2.292 ( -0.511 0.000 8.541) 8.556 2.856 ( -1.417 -0.000 -0.229) 1.436 3.235 ( 4.160 0.000 1.120) 4.308 3.411 ( 19.249 0.000 16.293) 25.219 3.873 ( 5.380 -0.000 -8.957) 10.448 4.201 ( 36.293 0.000 -3.156) 36.430 4.611 ( 2.952 -0.000 -21.545) 21.746 6.843 ( 64.163 0.000 3.179) 64.242 7.109 ( 14.129 0.000 1.347) 14.193 8.448 ( 40.875 0.000 -11.314) 42.412 19.684 ( -7.979 0.000 10.996) 13.586 20.830 ( -20.600 -0.000 4.805) 21.153 ======================= Grid point 338 (106/126) ======================= q-point: (-0.75 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.220 ( 0.000 0.000 -0.000) 0.000 2.355 ( -0.000 -0.000 -7.300) 7.300 2.355 ( -0.000 -0.000 7.300) 7.300 2.523 ( 0.000 0.000 0.000) 0.000 3.207 ( 0.000 0.000 -7.642) 7.642 3.207 ( 0.000 0.000 7.642) 7.642 3.515 ( -0.000 -0.000 -3.815) 3.815 3.515 ( -0.000 -0.000 3.816) 3.816 4.506 ( 0.000 0.000 0.000) 0.000 5.242 ( -0.000 -0.000 -3.638) 3.638 5.242 ( -0.000 -0.000 3.637) 3.637 7.410 ( 0.000 0.000 -4.184) 4.184 7.410 ( 0.000 0.000 4.184) 4.184 19.003 ( -0.000 -0.000 0.000) 0.000 19.687 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 343 (107/126) ======================= q-point: (-0.75 -0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.882 ( 6.708 -8.034 0.000) 10.466 2.033 ( -1.778 10.694 -0.000) 10.841 2.289 ( 5.072 4.655 0.000) 6.885 2.642 ( 3.001 -4.421 0.000) 5.343 3.045 ( 1.840 -8.307 0.000) 8.509 3.363 ( -1.723 -2.020 0.000) 2.655 3.701 ( -1.729 4.820 -0.000) 5.121 4.194 ( -3.953 -10.018 0.000) 10.770 4.538 ( -4.536 -4.874 0.000) 6.658 5.281 ( 0.474 -15.047 0.000) 15.054 7.586 ( -0.190 -6.740 0.000) 6.742 8.571 ( -15.859 -21.462 0.000) 26.686 9.530 ( -13.062 -17.959 0.000) 22.207 19.463 ( -2.857 5.631 -0.000) 6.314 20.130 ( -2.329 13.728 -0.000) 13.924 ======================= Grid point 348 (108/126) ======================= q-point: (-0.75 -0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.917 ( 11.185 -6.885 0.000) 13.134 2.162 ( -2.339 5.576 -0.000) 6.047 2.424 ( 4.737 -1.817 0.000) 5.074 2.714 ( 8.163 -1.626 0.000) 8.323 2.922 ( 3.911 -8.776 0.000) 9.608 3.298 ( -1.411 1.390 -0.000) 1.981 3.682 ( -4.567 -0.318 -0.000) 4.578 3.889 ( -3.772 -10.746 0.000) 11.389 4.379 ( -1.589 -2.892 0.000) 3.300 4.897 ( 1.462 -23.093 0.000) 23.139 7.398 ( -0.400 -9.974 0.000) 9.982 7.725 ( -13.436 -25.530 0.000) 28.850 8.895 ( -9.878 -16.936 0.000) 19.606 19.503 ( -5.526 6.785 -0.000) 8.750 20.340 ( -6.480 14.874 -0.000) 16.224 ======================= Grid point 353 (109/126) ======================= q-point: ( 0.25 0.75 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.989 ( 9.342 -9.342 0.000) 13.212 2.173 ( -1.126 1.126 -0.000) 1.592 2.447 ( 3.644 -3.644 0.000) 5.154 2.772 ( 7.091 -7.091 0.000) 10.029 2.873 ( 5.383 -5.383 0.000) 7.612 3.422 ( -6.794 6.794 -0.000) 9.608 3.509 ( 1.901 -1.901 0.000) 2.689 3.734 ( 3.872 -3.872 0.000) 5.475 4.377 ( 1.133 -1.133 0.000) 1.603 4.592 ( 13.957 -13.957 0.000) 19.739 7.269 ( 4.524 -4.524 0.000) 6.398 7.291 ( 7.770 -7.770 0.000) 10.989 8.609 ( 5.104 -5.104 0.000) 7.218 19.516 ( -6.975 6.975 -0.000) 9.865 20.430 ( -11.738 11.738 -0.000) 16.600 ======================= Grid point 362 (110/126) ======================= q-point: ( 0.25 0.50 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.314 ( 8.239 -10.982 5.821) 14.912 1.713 ( 9.235 -20.695 2.898) 22.847 2.181 ( 2.189 -2.721 4.236) 5.490 2.301 ( 5.334 -7.855 0.015) 9.495 2.859 ( -4.063 2.373 2.257) 5.218 3.085 ( 4.583 -11.897 23.236) 26.504 3.252 ( 7.101 -4.519 2.733) 8.849 3.550 ( 10.762 -32.649 -4.682) 34.694 3.704 ( 0.103 -8.910 -8.868) 12.572 4.528 ( 4.416 -9.121 -25.004) 26.979 5.773 ( 20.415 -51.595 2.255) 55.533 6.872 ( 3.254 -10.965 2.789) 11.772 7.763 ( 15.464 -35.916 -13.223) 41.279 19.809 ( -4.354 7.993 12.916) 15.801 21.152 ( -9.165 18.486 2.619) 20.799 ======================= Grid point 368 (111/126) ======================= q-point: ( 0.29 0.71 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.810 ( 8.560 0.000 0.000) 8.560 2.051 ( -10.421 -0.000 -0.000) 10.421 2.234 ( -4.682 -0.000 -0.000) 4.682 2.612 ( 5.194 0.000 0.000) 5.194 3.026 ( 8.482 0.000 0.000) 8.482 3.380 ( 2.244 0.000 0.000) 2.244 3.719 ( -5.388 -0.000 -0.000) 5.388 4.235 ( 10.500 0.000 0.000) 10.500 4.587 ( 5.866 0.000 0.000) 5.866 5.274 ( 15.432 0.000 0.000) 15.432 7.587 ( 6.860 0.000 0.000) 6.860 8.732 ( 24.627 0.000 0.000) 24.627 9.665 ( 20.628 0.000 0.000) 20.628 19.493 ( -5.837 -0.000 -0.000) 5.837 20.154 ( -14.232 -0.000 -0.000) 14.232 ======================= Grid point 372 (112/126) ======================= q-point: ( 0.29 0.46 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.225 ( 11.037 0.000 4.368) 11.870 1.616 ( 23.868 0.000 5.889) 24.584 2.139 ( 7.232 -0.000 -4.082) 8.305 2.264 ( 4.066 0.000 7.677) 8.688 2.911 ( -1.989 -0.000 -0.550) 2.064 3.041 ( 15.758 0.000 23.376) 28.191 3.155 ( 4.324 0.000 2.724) 5.110 3.445 ( 36.646 0.000 -5.348) 37.034 3.706 ( 11.317 -0.000 -6.722) 13.163 4.464 ( 18.007 -0.000 -23.588) 29.676 5.570 ( 53.377 0.000 -0.566) 53.380 6.842 ( 11.875 0.000 1.872) 12.022 7.597 ( 41.672 0.000 -11.378) 43.198 19.854 ( -8.570 0.000 13.448) 15.946 21.248 ( -20.149 -0.000 1.093) 20.178 ======================= Grid point 404 (113/126) ======================= q-point: (-0.71 -0.29 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.717 ( 7.824 -8.311 0.000) 11.414 2.194 ( -0.844 3.554 -0.000) 3.653 2.331 ( 4.070 -0.327 0.000) 4.083 2.580 ( 4.600 -2.325 0.000) 5.154 2.865 ( 1.763 -7.868 0.000) 8.063 3.316 ( -0.480 -2.310 0.000) 2.359 3.746 ( -1.878 -0.952 -0.000) 2.105 3.965 ( -3.214 -11.840 0.000) 12.268 4.424 ( -2.484 -6.350 0.000) 6.818 4.858 ( 2.074 -26.478 0.000) 26.559 7.396 ( 0.388 -11.637 0.000) 11.643 7.931 ( -6.990 -41.598 0.000) 42.182 9.058 ( -5.978 -28.965 0.000) 29.575 19.594 ( -3.296 7.441 -0.000) 8.138 20.443 ( -3.655 17.178 -0.000) 17.563 ======================= Grid point 409 (114/126) ======================= q-point: (-0.71 -0.29 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.769 ( 11.941 -8.003 0.000) 14.375 2.150 ( 2.684 -7.441 0.000) 7.910 2.373 ( 3.803 -2.667 0.000) 4.645 2.617 ( 7.470 -8.063 0.000) 10.992 2.814 ( 0.967 -0.855 0.000) 1.291 3.368 ( 4.976 4.624 0.000) 6.793 3.643 ( -3.707 -3.494 -0.000) 5.094 3.671 ( -1.732 -10.127 0.000) 10.274 4.286 ( 6.977 -11.025 0.000) 13.047 4.416 ( 4.158 -19.005 0.000) 19.455 7.109 ( 9.581 -34.737 0.000) 36.034 7.194 ( 3.100 -9.880 0.000) 10.355 8.491 ( 6.057 -22.603 0.000) 23.401 19.653 ( -6.438 8.018 -0.000) 10.283 20.649 ( -9.725 15.541 -0.000) 18.333 ======================= Grid point 423 (115/126) ======================= q-point: ( 0.29 0.46 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.098 ( 9.294 -9.294 8.665) 15.743 1.326 ( 16.256 -16.256 4.716) 23.468 2.102 ( 7.977 -7.977 -6.781) 13.162 2.131 ( 4.504 -4.504 1.135) 6.470 2.841 ( 5.372 -5.372 15.494) 17.257 2.940 ( 1.125 -1.125 14.155) 14.244 2.950 ( 20.096 -20.096 -3.595) 28.646 3.214 ( 4.854 -4.854 1.242) 6.976 3.506 ( 10.280 -10.280 -4.719) 15.285 4.097 ( 28.748 -28.748 -10.384) 41.961 5.137 ( 11.177 -11.177 -18.295) 24.178 6.702 ( 5.535 -5.535 2.888) 8.344 7.137 ( 24.184 -24.184 -8.680) 35.285 19.949 ( -5.375 5.375 14.421) 16.301 21.470 ( -12.060 12.060 -2.709) 17.269 ======================= Grid point 424 (116/126) ======================= q-point: ( 0.33 0.67 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.633 ( 8.969 0.000 0.000) 8.969 2.201 ( -2.512 -0.000 -0.000) 2.512 2.286 ( -0.316 -0.000 -0.000) 0.316 2.535 ( 2.690 0.000 0.000) 2.690 2.848 ( 7.314 0.000 0.000) 7.314 3.320 ( 3.524 0.000 0.000) 3.524 3.764 ( 2.004 0.000 0.000) 2.004 4.000 ( 11.491 0.000 0.000) 11.491 4.454 ( 7.092 0.000 0.000) 7.092 4.833 ( 28.100 0.000 0.000) 28.100 7.391 ( 12.152 0.000 0.000) 12.152 8.002 ( 47.392 0.000 0.000) 47.392 9.120 ( 33.401 0.000 0.000) 33.401 19.628 ( -7.716 -0.000 -0.000) 7.716 20.481 ( -18.024 -0.000 -0.000) 18.024 ======================= Grid point 428 (117/126) ======================= q-point: ( 0.33 0.42 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.002 ( 10.426 0.000 8.055) 13.175 1.138 ( 21.774 0.000 8.025) 23.206 1.993 ( 6.427 -0.000 -6.740) 9.313 2.092 ( 12.250 0.000 -3.606) 12.770 2.752 ( 25.702 0.000 -5.310) 26.245 2.756 ( 13.084 0.000 12.440) 18.054 2.935 ( 2.656 0.000 14.962) 15.196 3.131 ( 1.968 0.000 1.667) 2.579 3.375 ( 23.656 0.000 3.730) 23.948 3.789 ( 28.919 0.000 -5.174) 29.378 5.063 ( 4.878 -0.000 -28.971) 29.379 6.652 ( 6.632 0.000 2.246) 7.002 6.875 ( 27.515 0.000 -4.098) 27.818 20.005 ( -5.834 0.000 14.937) 16.036 21.597 ( -13.362 -0.000 -5.713) 14.532 ======================= Grid point 466 (118/126) ======================= q-point: (-0.67 -0.33 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.548 ( 8.909 -8.477 0.000) 12.298 2.094 ( 2.411 -13.537 0.000) 13.750 2.290 ( 4.188 -3.594 0.000) 5.519 2.509 ( 2.926 -5.579 0.000) 6.299 2.811 ( -0.200 2.539 -0.000) 2.546 3.283 ( 3.313 -0.873 0.000) 3.426 3.599 ( 2.159 -12.851 0.000) 13.031 3.800 ( -5.069 -4.779 -0.000) 6.966 4.186 ( 2.464 -28.735 0.000) 28.840 4.346 ( 3.168 -12.230 0.000) 12.633 6.939 ( 6.604 -55.807 0.000) 56.196 7.143 ( 1.886 -12.945 0.000) 13.082 8.388 ( 3.771 -36.667 0.000) 36.860 19.761 ( -3.963 9.051 -0.000) 9.881 20.806 ( -5.572 18.455 -0.000) 19.278 ======================= Grid point 471 (119/126) ======================= q-point: ( 0.33 0.67 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 201 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.586 ( 10.391 -10.391 0.000) 14.695 1.929 ( 12.020 -12.020 0.000) 16.998 2.326 ( 2.495 -2.495 0.000) 3.528 2.420 ( 9.949 -9.949 0.000) 14.070 2.851 ( -2.887 2.887 -0.000) 4.082 3.397 ( 3.739 -3.739 0.000) 5.288 3.477 ( 8.293 -8.293 0.000) 11.728 3.623 ( -2.463 2.463 -0.000) 3.483 3.850 ( 22.436 -22.436 0.000) 31.730 4.268 ( 4.446 -4.446 0.000) 6.287 6.386 ( 35.381 -35.381 0.000) 50.036 7.016 ( 7.511 -7.511 0.000) 10.622 8.027 ( 22.344 -22.344 0.000) 31.599 19.815 ( -7.748 7.748 -0.000) 10.957 20.944 ( -13.271 13.271 -0.000) 18.768 ======================= Grid point 481 (120/126) ======================= q-point: ( 0.38 0.62 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.452 ( 9.046 0.000 0.000) 9.046 2.068 ( 15.408 0.000 0.000) 15.408 2.240 ( 4.877 0.000 0.000) 4.877 2.484 ( 3.150 0.000 0.000) 3.150 2.813 ( -3.390 -0.000 -0.000) 3.390 3.247 ( 3.551 0.000 0.000) 3.551 3.576 ( 14.587 0.000 0.000) 14.587 3.852 ( 4.613 0.000 0.000) 4.613 4.169 ( 37.143 0.000 0.000) 37.143 4.307 ( 7.701 0.000 0.000) 7.701 6.869 ( 63.889 0.000 0.000) 63.889 7.123 ( 13.851 0.000 0.000) 13.851 8.349 ( 42.108 0.000 0.000) 42.108 19.802 ( -9.499 -0.000 -0.000) 9.499 20.863 ( -19.555 -0.000 -0.000) 19.555 ======================= Grid point 485 (121/126) ======================= q-point: ( 0.38 0.38 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.875 ( 0.000 0.000 9.846) 9.846 0.875 ( 0.000 0.000 9.846) 9.846 1.920 ( -0.000 -0.000 -7.716) 7.716 1.920 ( -0.000 -0.000 -7.716) 7.716 2.477 ( -0.000 -0.000 -6.648) 6.648 2.477 ( -0.000 -0.000 -6.648) 6.648 2.904 ( 0.000 0.000 44.877) 44.877 3.114 ( 0.000 0.000 2.390) 2.390 3.114 ( 0.000 0.000 2.390) 2.390 3.565 ( -0.000 -0.000 -5.063) 5.063 5.043 ( -0.000 -0.000 -39.366) 39.366 6.584 ( 0.000 0.000 2.379) 2.379 6.584 ( 0.000 0.000 2.379) 2.379 20.067 ( 0.000 0.000 15.441) 15.441 21.739 ( -0.000 -0.000 -9.568) 9.568 ======================= Grid point 530 (122/126) ======================= q-point: (-0.62 -0.38 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.374 ( 9.312 -8.982 0.000) 12.939 1.734 ( 6.701 -19.961 0.000) 21.056 2.187 ( 8.183 -6.647 0.000) 10.543 2.347 ( -0.450 -10.164 0.000) 10.174 2.889 ( -0.659 3.335 -0.000) 3.400 3.270 ( 7.085 -1.198 0.000) 7.186 3.342 ( 4.511 -10.998 0.000) 11.888 3.499 ( 11.517 -34.432 0.000) 36.307 3.700 ( -3.566 -5.445 0.000) 6.509 4.174 ( 4.645 -9.315 0.000) 10.409 5.780 ( 22.614 -55.985 0.000) 60.380 6.900 ( 3.914 -10.686 0.000) 11.380 7.649 ( 13.999 -34.945 0.000) 37.645 19.948 ( -4.949 9.082 -0.000) 10.343 21.160 ( -7.754 16.117 -0.000) 17.885 ======================= Grid point 540 (123/126) ======================= q-point: ( 0.42 0.58 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.270 ( 9.092 0.000 0.000) 9.092 1.667 ( 22.586 0.000 0.000) 22.586 2.097 ( 8.854 0.000 0.000) 8.854 2.359 ( 10.717 0.000 0.000) 10.717 2.891 ( -1.887 -0.000 -0.000) 1.887 3.185 ( 2.470 0.000 0.000) 2.470 3.297 ( 11.236 0.000 0.000) 11.236 3.388 ( 38.953 0.000 0.000) 38.953 3.738 ( 7.205 0.000 0.000) 7.205 4.117 ( 13.124 0.000 0.000) 13.124 5.545 ( 62.798 0.000 0.000) 62.798 6.861 ( 11.638 0.000 0.000) 11.638 7.503 ( 39.808 0.000 0.000) 39.808 19.999 ( -9.667 -0.000 -0.000) 9.667 21.240 ( -17.220 -0.000 -0.000) 17.220 ======================= Grid point 594 (124/126) ======================= q-point: ( 0.42 0.58 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.190 ( 8.711 -8.711 0.000) 12.320 1.373 ( 14.151 -14.151 0.000) 20.012 2.029 ( 8.514 -8.514 0.000) 12.040 2.141 ( 8.566 -8.566 0.000) 12.114 2.879 ( 5.674 -5.674 0.000) 8.024 2.910 ( 21.648 -21.648 0.000) 30.615 3.172 ( 4.429 -4.429 0.000) 6.264 3.229 ( 3.988 -3.988 0.000) 5.640 3.607 ( 3.030 -3.030 0.000) 4.285 3.907 ( 16.397 -16.397 0.000) 23.188 4.902 ( 26.691 -26.691 0.000) 37.747 6.731 ( 5.755 -5.755 0.000) 8.139 7.067 ( 21.149 -21.149 0.000) 29.909 20.105 ( -5.970 5.970 -0.000) 8.442 21.425 ( -9.562 9.562 -0.000) 13.523 ======================= Grid point 599 (125/126) ======================= q-point: ( 0.46 0.54 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.088 ( 8.692 0.000 0.000) 8.692 1.222 ( 20.016 0.000 0.000) 20.016 1.920 ( 7.604 0.000 0.000) 7.604 2.053 ( 17.357 0.000 0.000) 17.357 2.696 ( 27.058 0.000 0.000) 27.058 2.755 ( 19.277 0.000 0.000) 19.277 3.149 ( 1.157 0.000 0.000) 1.157 3.159 ( 2.981 0.000 0.000) 2.981 3.580 ( 7.411 0.000 0.000) 7.411 3.709 ( 21.770 0.000 0.000) 21.770 4.668 ( 20.740 0.000 0.000) 20.740 6.675 ( 6.501 0.000 0.000) 6.501 6.848 ( 23.410 0.000 0.000) 23.410 20.168 ( -6.422 -0.000 -0.000) 6.422 21.524 ( -10.276 -0.000 -0.000) 10.276 ======================= Grid point 659 (126/126) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.979 ( 0.000 0.000 0.000) 0.000 0.979 ( 0.000 0.000 0.000) 0.000 1.836 ( 0.000 0.000 0.000) 0.000 1.836 ( 0.000 0.000 0.000) 0.000 2.408 ( 0.000 0.000 0.000) 0.000 2.408 ( 0.000 0.000 0.000) 0.000 3.138 ( 0.000 0.000 0.000) 0.000 3.138 ( 0.000 0.000 0.000) 0.000 3.495 ( -0.000 -0.000 -0.000) 0.000 3.512 ( 0.000 0.000 0.000) 0.000 4.503 ( 0.000 0.000 0.000) 0.000 6.608 ( 0.000 0.000 0.000) 0.000 6.608 ( 0.000 0.000 0.000) 0.000 20.235 ( 0.000 0.000 0.000) 0.000 21.630 ( 0.000 0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/17280 10.0 488.474 488.474 313.719 0.000 0.000 0.000 3/17280 20.0 99.436 99.436 115.981 0.000 0.000 0.000 3/17280 30.0 38.515 38.515 50.051 0.000 0.000 0.000 3/17280 40.0 22.170 22.170 29.690 0.000 0.000 0.000 3/17280 50.0 15.366 15.366 20.852 0.000 0.000 0.000 3/17280 60.0 11.793 11.793 16.089 0.000 0.000 0.000 3/17280 70.0 9.636 9.636 13.147 0.000 0.000 0.000 3/17280 80.0 8.204 8.204 11.157 0.000 0.000 0.000 3/17280 90.0 7.186 7.186 9.723 0.000 0.000 0.000 3/17280 100.0 6.422 6.422 8.641 0.000 0.000 0.000 3/17280 110.0 5.826 5.826 7.795 0.000 0.000 0.000 3/17280 120.0 5.346 5.346 7.118 0.000 0.000 0.000 3/17280 130.0 4.950 4.950 6.563 0.000 0.000 0.000 3/17280 140.0 4.616 4.616 6.102 0.000 0.000 0.000 3/17280 150.0 4.331 4.331 5.713 0.000 0.000 0.000 3/17280 160.0 4.084 4.084 5.382 0.000 0.000 0.000 3/17280 170.0 3.868 3.868 5.096 0.000 0.000 0.000 3/17280 180.0 3.677 3.677 4.847 0.000 0.000 0.000 3/17280 190.0 3.507 3.507 4.628 0.000 0.000 0.000 3/17280 200.0 3.354 3.354 4.434 0.000 0.000 0.000 3/17280 210.0 3.216 3.216 4.261 0.000 0.000 0.000 3/17280 220.0 3.091 3.091 4.105 0.000 0.000 0.000 3/17280 230.0 2.976 2.976 3.964 0.000 0.000 0.000 3/17280 240.0 2.871 2.871 3.835 0.000 0.000 0.000 3/17280 250.0 2.774 2.774 3.716 0.000 0.000 0.000 3/17280 260.0 2.684 2.684 3.607 0.000 0.000 0.000 3/17280 270.0 2.600 2.600 3.506 0.000 0.000 0.000 3/17280 280.0 2.522 2.522 3.412 0.000 0.000 0.000 3/17280 290.0 2.449 2.449 3.324 0.000 0.000 0.000 3/17280 300.0 2.380 2.380 3.241 0.000 0.000 0.000 3/17280 310.0 2.316 2.316 3.163 0.000 0.000 0.000 3/17280 320.0 2.255 2.255 3.089 0.000 0.000 0.000 3/17280 330.0 2.197 2.197 3.020 0.000 0.000 0.000 3/17280 340.0 2.143 2.143 2.953 0.000 0.000 0.000 3/17280 350.0 2.091 2.091 2.890 0.000 0.000 0.000 3/17280 360.0 2.042 2.042 2.830 0.000 0.000 0.000 3/17280 370.0 1.995 1.995 2.773 0.000 0.000 0.000 3/17280 380.0 1.950 1.950 2.718 0.000 0.000 0.000 3/17280 390.0 1.908 1.908 2.665 0.000 0.000 0.000 3/17280 400.0 1.867 1.867 2.615 0.000 0.000 0.000 3/17280 410.0 1.828 1.828 2.566 0.000 0.000 0.000 3/17280 420.0 1.791 1.791 2.520 0.000 0.000 0.000 3/17280 430.0 1.755 1.755 2.475 0.000 0.000 0.000 3/17280 440.0 1.721 1.721 2.431 0.000 0.000 0.000 3/17280 450.0 1.688 1.688 2.390 0.000 0.000 0.000 3/17280 460.0 1.656 1.656 2.349 0.000 0.000 0.000 3/17280 470.0 1.626 1.626 2.310 0.000 0.000 0.000 3/17280 480.0 1.596 1.596 2.273 0.000 0.000 0.000 3/17280 490.0 1.568 1.568 2.236 0.000 0.000 0.000 3/17280 500.0 1.541 1.541 2.201 0.000 0.000 0.000 3/17280 510.0 1.514 1.514 2.167 0.000 0.000 0.000 3/17280 520.0 1.489 1.489 2.134 0.000 0.000 0.000 3/17280 530.0 1.464 1.464 2.102 0.000 0.000 0.000 3/17280 540.0 1.440 1.440 2.071 0.000 0.000 0.000 3/17280 550.0 1.417 1.417 2.040 0.000 0.000 0.000 3/17280 560.0 1.395 1.395 2.011 0.000 0.000 0.000 3/17280 570.0 1.373 1.373 1.982 0.000 0.000 0.000 3/17280 580.0 1.352 1.352 1.955 0.000 0.000 0.000 3/17280 590.0 1.332 1.332 1.928 0.000 0.000 0.000 3/17280 600.0 1.312 1.312 1.902 0.000 0.000 0.000 3/17280 610.0 1.293 1.293 1.876 0.000 0.000 0.000 3/17280 620.0 1.275 1.275 1.851 0.000 0.000 0.000 3/17280 630.0 1.257 1.257 1.827 0.000 0.000 0.000 3/17280 640.0 1.239 1.239 1.803 0.000 0.000 0.000 3/17280 650.0 1.222 1.222 1.780 0.000 0.000 0.000 3/17280 660.0 1.205 1.205 1.758 0.000 0.000 0.000 3/17280 670.0 1.189 1.189 1.736 0.000 0.000 0.000 3/17280 680.0 1.173 1.173 1.715 0.000 0.000 0.000 3/17280 690.0 1.158 1.158 1.694 0.000 0.000 0.000 3/17280 700.0 1.143 1.143 1.674 0.000 0.000 0.000 3/17280 710.0 1.129 1.129 1.654 0.000 0.000 0.000 3/17280 720.0 1.115 1.115 1.635 0.000 0.000 0.000 3/17280 730.0 1.101 1.101 1.616 0.000 0.000 0.000 3/17280 740.0 1.087 1.087 1.597 0.000 0.000 0.000 3/17280 750.0 1.074 1.074 1.579 0.000 0.000 0.000 3/17280 760.0 1.061 1.061 1.561 0.000 0.000 0.000 3/17280 770.0 1.049 1.049 1.544 0.000 0.000 0.000 3/17280 780.0 1.036 1.036 1.527 0.000 0.000 0.000 3/17280 790.0 1.025 1.025 1.511 0.000 0.000 0.000 3/17280 800.0 1.013 1.013 1.495 0.000 0.000 0.000 3/17280 810.0 1.001 1.001 1.479 0.000 0.000 0.000 3/17280 820.0 0.990 0.990 1.463 0.000 0.000 0.000 3/17280 830.0 0.979 0.979 1.448 0.000 0.000 0.000 3/17280 840.0 0.969 0.969 1.433 0.000 0.000 0.000 3/17280 850.0 0.958 0.958 1.419 0.000 0.000 0.000 3/17280 860.0 0.948 0.948 1.404 0.000 0.000 0.000 3/17280 870.0 0.938 0.938 1.390 0.000 0.000 0.000 3/17280 880.0 0.928 0.928 1.377 0.000 0.000 0.000 3/17280 890.0 0.919 0.919 1.363 0.000 0.000 0.000 3/17280 900.0 0.909 0.909 1.350 0.000 0.000 0.000 3/17280 910.0 0.900 0.900 1.337 0.000 0.000 0.000 3/17280 920.0 0.891 0.891 1.324 0.000 0.000 0.000 3/17280 930.0 0.882 0.882 1.312 0.000 0.000 0.000 3/17280 940.0 0.874 0.874 1.300 0.000 0.000 0.000 3/17280 950.0 0.865 0.865 1.288 0.000 0.000 0.000 3/17280 960.0 0.857 0.857 1.276 0.000 0.000 0.000 3/17280 970.0 0.849 0.849 1.264 0.000 0.000 0.000 3/17280 980.0 0.841 0.841 1.253 0.000 0.000 0.000 3/17280 990.0 0.833 0.833 1.242 0.000 0.000 0.000 3/17280 1000.0 0.825 0.825 1.231 0.000 0.000 0.000 3/17280 Thermal conductivity related properties were written into "kappa-m41224.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:17:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|