----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 20:49:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [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 -2.010870750000000 2.010870750000000 6.377141275000000 b 2.010870750000000 -2.010870750000000 6.377141275000000 c 2.010870750000000 2.010870750000000 -6.377141275000000 Atomic positions (fractional): *1 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 2 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 *3 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 *4 Nd 0.65909075263205 0.65909075263205 0.00000000000000 144.242 5 Nd 0.34090924736794 0.34090924736794 0.00000000000000 144.242 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.021741499999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.021741499999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.754282549999999 Atomic positions (fractional): *1 O 0.00000000000000 0.50000000000000 0.25000000000000 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.25000000000000 15.999 > 2 3 O 0.50000000000000 0.00000000000000 0.75000000000000 15.999 > 1 4 O 0.00000000000000 0.50000000000000 0.75000000000000 15.999 > 2 *5 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 3 6 Te 0.50000000000000 0.50000000000000 0.50000000000000 127.600 > 3 *7 Nd 0.50000000000000 0.50000000000000 0.15909075263205 144.242 > 4 8 Nd 0.00000000000000 0.00000000000000 0.34090924736794 144.242 > 5 9 Nd 0.00000000000000 0.00000000000000 0.65909075263205 144.242 > 4 10 Nd 0.50000000000000 0.50000000000000 0.84090924736795 144.242 > 5 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.065224499999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.065224499999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.754282549999999 Atomic positions (fractional): *1 O 0.00000000000000 0.16666666666667 0.25000000000000 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.25000000000000 15.999 > 1 3 O 0.66666666666667 0.16666666666667 0.25000000000000 15.999 > 1 4 O 0.00000000000000 0.50000000000000 0.25000000000000 15.999 > 1 5 O 0.33333333333333 0.50000000000000 0.25000000000000 15.999 > 1 6 O 0.66666666666667 0.50000000000000 0.25000000000000 15.999 > 1 7 O 0.00000000000000 0.83333333333333 0.25000000000000 15.999 > 1 8 O 0.33333333333333 0.83333333333333 0.25000000000000 15.999 > 1 9 O 0.66666666666667 0.83333333333333 0.25000000000000 15.999 > 1 10 O 0.16666666666667 0.00000000000000 0.25000000000000 15.999 > 2 11 O 0.50000000000000 0.00000000000000 0.25000000000000 15.999 > 2 12 O 0.83333333333333 0.00000000000000 0.25000000000000 15.999 > 2 13 O 0.16666666666667 0.33333333333333 0.25000000000000 15.999 > 2 14 O 0.50000000000000 0.33333333333333 0.25000000000000 15.999 > 2 15 O 0.83333333333333 0.33333333333333 0.25000000000000 15.999 > 2 16 O 0.16666666666667 0.66666666666667 0.25000000000000 15.999 > 2 17 O 0.50000000000000 0.66666666666667 0.25000000000000 15.999 > 2 18 O 0.83333333333333 0.66666666666667 0.25000000000000 15.999 > 2 19 O 0.16666666666667 0.00000000000000 0.75000000000000 15.999 > 1 20 O 0.50000000000000 0.00000000000000 0.75000000000000 15.999 > 1 21 O 0.83333333333333 0.00000000000000 0.75000000000000 15.999 > 1 22 O 0.16666666666667 0.33333333333333 0.75000000000000 15.999 > 1 23 O 0.50000000000000 0.33333333333333 0.75000000000000 15.999 > 1 24 O 0.83333333333333 0.33333333333333 0.75000000000000 15.999 > 1 25 O 0.16666666666667 0.66666666666667 0.75000000000000 15.999 > 1 26 O 0.50000000000000 0.66666666666667 0.75000000000000 15.999 > 1 27 O 0.83333333333333 0.66666666666667 0.75000000000000 15.999 > 1 28 O 0.00000000000000 0.16666666666667 0.75000000000000 15.999 > 2 29 O 0.33333333333333 0.16666666666667 0.75000000000000 15.999 > 2 30 O 0.66666666666667 0.16666666666667 0.75000000000000 15.999 > 2 31 O 0.00000000000000 0.50000000000000 0.75000000000000 15.999 > 2 32 O 0.33333333333333 0.50000000000000 0.75000000000000 15.999 > 2 33 O 0.66666666666667 0.50000000000000 0.75000000000000 15.999 > 2 34 O 0.00000000000000 0.83333333333333 0.75000000000000 15.999 > 2 35 O 0.33333333333333 0.83333333333333 0.75000000000000 15.999 > 2 36 O 0.66666666666667 0.83333333333333 0.75000000000000 15.999 > 2 *37 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 3 38 Te 0.33333333333333 0.00000000000000 0.00000000000000 127.600 > 3 39 Te 0.66666666666667 0.00000000000000 0.00000000000000 127.600 > 3 40 Te 0.00000000000000 0.33333333333333 0.00000000000000 127.600 > 3 41 Te 0.33333333333333 0.33333333333333 0.00000000000000 127.600 > 3 42 Te 0.66666666666667 0.33333333333333 0.00000000000000 127.600 > 3 43 Te 0.00000000000000 0.66666666666667 0.00000000000000 127.600 > 3 44 Te 0.33333333333333 0.66666666666667 0.00000000000000 127.600 > 3 45 Te 0.66666666666667 0.66666666666667 0.00000000000000 127.600 > 3 46 Te 0.16666666666667 0.16666666666667 0.50000000000000 127.600 > 3 47 Te 0.50000000000000 0.16666666666667 0.50000000000000 127.600 > 3 48 Te 0.83333333333333 0.16666666666667 0.50000000000000 127.600 > 3 49 Te 0.16666666666667 0.50000000000000 0.50000000000000 127.600 > 3 50 Te 0.50000000000000 0.50000000000000 0.50000000000000 127.600 > 3 51 Te 0.83333333333333 0.50000000000000 0.50000000000000 127.600 > 3 52 Te 0.16666666666667 0.83333333333333 0.50000000000000 127.600 > 3 53 Te 0.50000000000000 0.83333333333333 0.50000000000000 127.600 > 3 54 Te 0.83333333333333 0.83333333333333 0.50000000000000 127.600 > 3 *55 Nd 0.16666666666667 0.16666666666667 0.15909075263205 144.242 > 4 56 Nd 0.50000000000000 0.16666666666667 0.15909075263205 144.242 > 4 57 Nd 0.83333333333333 0.16666666666667 0.15909075263205 144.242 > 4 58 Nd 0.16666666666667 0.50000000000000 0.15909075263205 144.242 > 4 59 Nd 0.50000000000000 0.50000000000000 0.15909075263205 144.242 > 4 60 Nd 0.83333333333333 0.50000000000000 0.15909075263205 144.242 > 4 61 Nd 0.16666666666667 0.83333333333333 0.15909075263205 144.242 > 4 62 Nd 0.50000000000000 0.83333333333333 0.15909075263205 144.242 > 4 63 Nd 0.83333333333333 0.83333333333333 0.15909075263205 144.242 > 4 64 Nd 0.00000000000000 0.00000000000000 0.34090924736794 144.242 > 5 65 Nd 0.33333333333333 0.00000000000000 0.34090924736794 144.242 > 5 66 Nd 0.66666666666667 0.00000000000000 0.34090924736794 144.242 > 5 67 Nd 0.00000000000000 0.33333333333333 0.34090924736794 144.242 > 5 68 Nd 0.33333333333333 0.33333333333333 0.34090924736794 144.242 > 5 69 Nd 0.66666666666667 0.33333333333333 0.34090924736794 144.242 > 5 70 Nd 0.00000000000000 0.66666666666667 0.34090924736794 144.242 > 5 71 Nd 0.33333333333333 0.66666666666667 0.34090924736794 144.242 > 5 72 Nd 0.66666666666667 0.66666666666667 0.34090924736794 144.242 > 5 73 Nd 0.00000000000000 0.00000000000000 0.65909075263205 144.242 > 4 74 Nd 0.33333333333333 0.00000000000000 0.65909075263205 144.242 > 4 75 Nd 0.66666666666667 0.00000000000000 0.65909075263205 144.242 > 4 76 Nd 0.00000000000000 0.33333333333333 0.65909075263205 144.242 > 4 77 Nd 0.33333333333333 0.33333333333333 0.65909075263205 144.242 > 4 78 Nd 0.66666666666667 0.33333333333333 0.65909075263205 144.242 > 4 79 Nd 0.00000000000000 0.66666666666667 0.65909075263205 144.242 > 4 80 Nd 0.33333333333333 0.66666666666667 0.65909075263205 144.242 > 4 81 Nd 0.66666666666667 0.66666666666667 0.65909075263205 144.242 > 4 82 Nd 0.16666666666667 0.16666666666667 0.84090924736795 144.242 > 5 83 Nd 0.50000000000000 0.16666666666667 0.84090924736795 144.242 > 5 84 Nd 0.83333333333333 0.16666666666667 0.84090924736795 144.242 > 5 85 Nd 0.16666666666667 0.50000000000000 0.84090924736795 144.242 > 5 86 Nd 0.50000000000000 0.50000000000000 0.84090924736795 144.242 > 5 87 Nd 0.83333333333333 0.50000000000000 0.84090924736795 144.242 > 5 88 Nd 0.16666666666667 0.83333333333333 0.84090924736795 144.242 > 5 89 Nd 0.50000000000000 0.83333333333333 0.84090924736795 144.242 > 5 90 Nd 0.83333333333333 0.83333333333333 0.84090924736795 144.242 > 5 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.7449856 0.0000000 0.0000000 0.0000000 8.7449856 0.0000000 0.0000000 0.0000000 6.0871160 -------------------------- Born effective charges -------------------------- 1 O -2.9979188 0.0000000 0.0000000 0.0000000 -2.9979188 0.0000000 0.0000000 0.0000000 -2.9627789 2 O -2.9979188 0.0000000 0.0000000 0.0000000 -2.9979188 0.0000000 0.0000000 0.0000000 -2.9627789 3 Te -3.2217040 0.0000000 0.0000000 0.0000000 -3.2217040 0.0000000 0.0000000 0.0000000 -1.8835661 4 Nd 4.6087708 0.0000000 0.0000000 0.0000000 4.6087708 0.0000000 0.0000000 0.0000000 3.9045619 5 Nd 4.6087708 0.0000000 0.0000000 0.0000000 4.6087708 0.0000000 0.0000000 0.0000000 3.9045619 ---------------------------------------------------------------------------- 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: 186 Number of blocks in projector: 186 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: 48 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: - (186, 180), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (16, 16), data: True |-- (48, 48), data: True |-- (48, 45), data: True |-- (72, 69), data: True ----- Solver_atoms: 1 -- 90 / 90 Time (Solver_compr_matrix_reshape): 0.007 Solver_block: 80 / 80 - Time: 0.174 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.195 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) 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: 186 Number of blocks in projector: 186 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: 48 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: - (186, 180), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (16, 16), data: True |-- (48, 48), data: True |-- (48, 45), data: True |-- (72, 69), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 20:49:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:49:23]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 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 -2.010870750000000 2.010870750000000 6.377141275000000 b 2.010870750000000 -2.010870750000000 6.377141275000000 c 2.010870750000000 2.010870750000000 -6.377141275000000 Atomic positions (fractional): 1 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 2 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 3 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 4 Nd 0.65909075263205 0.65909075263205 0.00000000000000 144.242 5 Nd 0.34090924736794 0.34090924736794 0.00000000000000 144.242 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.065224499999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.065224499999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.754282549999999 Atomic positions (fractional): 1 O 0.00000000000000 0.16666666666667 0.25000000000000 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.25000000000000 15.999 > 1 3 O 0.66666666666667 0.16666666666667 0.25000000000000 15.999 > 1 4 O 0.00000000000000 0.50000000000000 0.25000000000000 15.999 > 1 5 O 0.33333333333333 0.50000000000000 0.25000000000000 15.999 > 1 6 O 0.66666666666667 0.50000000000000 0.25000000000000 15.999 > 1 7 O 0.00000000000000 0.83333333333333 0.25000000000000 15.999 > 1 8 O 0.33333333333333 0.83333333333333 0.25000000000000 15.999 > 1 9 O 0.66666666666667 0.83333333333333 0.25000000000000 15.999 > 1 10 O 0.16666666666667 0.00000000000000 0.25000000000000 15.999 > 10 11 O 0.50000000000000 0.00000000000000 0.25000000000000 15.999 > 10 12 O 0.83333333333333 0.00000000000000 0.25000000000000 15.999 > 10 13 O 0.16666666666667 0.33333333333333 0.25000000000000 15.999 > 10 14 O 0.50000000000000 0.33333333333333 0.25000000000000 15.999 > 10 15 O 0.83333333333333 0.33333333333333 0.25000000000000 15.999 > 10 16 O 0.16666666666667 0.66666666666667 0.25000000000000 15.999 > 10 17 O 0.50000000000000 0.66666666666667 0.25000000000000 15.999 > 10 18 O 0.83333333333333 0.66666666666667 0.25000000000000 15.999 > 10 19 O 0.16666666666667 0.00000000000000 0.75000000000000 15.999 > 1 20 O 0.50000000000000 0.00000000000000 0.75000000000000 15.999 > 1 21 O 0.83333333333333 0.00000000000000 0.75000000000000 15.999 > 1 22 O 0.16666666666667 0.33333333333333 0.75000000000000 15.999 > 1 23 O 0.50000000000000 0.33333333333333 0.75000000000000 15.999 > 1 24 O 0.83333333333333 0.33333333333333 0.75000000000000 15.999 > 1 25 O 0.16666666666667 0.66666666666667 0.75000000000000 15.999 > 1 26 O 0.50000000000000 0.66666666666667 0.75000000000000 15.999 > 1 27 O 0.83333333333333 0.66666666666667 0.75000000000000 15.999 > 1 28 O 0.00000000000000 0.16666666666667 0.75000000000000 15.999 > 10 29 O 0.33333333333333 0.16666666666667 0.75000000000000 15.999 > 10 30 O 0.66666666666667 0.16666666666667 0.75000000000000 15.999 > 10 31 O 0.00000000000000 0.50000000000000 0.75000000000000 15.999 > 10 32 O 0.33333333333333 0.50000000000000 0.75000000000000 15.999 > 10 33 O 0.66666666666667 0.50000000000000 0.75000000000000 15.999 > 10 34 O 0.00000000000000 0.83333333333333 0.75000000000000 15.999 > 10 35 O 0.33333333333333 0.83333333333333 0.75000000000000 15.999 > 10 36 O 0.66666666666667 0.83333333333333 0.75000000000000 15.999 > 10 37 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 37 38 Te 0.33333333333333 0.00000000000000 0.00000000000000 127.600 > 37 39 Te 0.66666666666667 0.00000000000000 0.00000000000000 127.600 > 37 40 Te 0.00000000000000 0.33333333333333 0.00000000000000 127.600 > 37 41 Te 0.33333333333333 0.33333333333333 0.00000000000000 127.600 > 37 42 Te 0.66666666666667 0.33333333333333 0.00000000000000 127.600 > 37 43 Te 0.00000000000000 0.66666666666667 0.00000000000000 127.600 > 37 44 Te 0.33333333333333 0.66666666666667 0.00000000000000 127.600 > 37 45 Te 0.66666666666667 0.66666666666667 0.00000000000000 127.600 > 37 46 Te 0.16666666666667 0.16666666666667 0.50000000000000 127.600 > 37 47 Te 0.50000000000000 0.16666666666667 0.50000000000000 127.600 > 37 48 Te 0.83333333333333 0.16666666666667 0.50000000000000 127.600 > 37 49 Te 0.16666666666667 0.50000000000000 0.50000000000000 127.600 > 37 50 Te 0.50000000000000 0.50000000000000 0.50000000000000 127.600 > 37 51 Te 0.83333333333333 0.50000000000000 0.50000000000000 127.600 > 37 52 Te 0.16666666666667 0.83333333333333 0.50000000000000 127.600 > 37 53 Te 0.50000000000000 0.83333333333333 0.50000000000000 127.600 > 37 54 Te 0.83333333333333 0.83333333333333 0.50000000000000 127.600 > 37 55 Nd 0.16666666666667 0.16666666666667 0.15909075263205 144.242 > 55 56 Nd 0.50000000000000 0.16666666666667 0.15909075263205 144.242 > 55 57 Nd 0.83333333333333 0.16666666666667 0.15909075263205 144.242 > 55 58 Nd 0.16666666666667 0.50000000000000 0.15909075263205 144.242 > 55 59 Nd 0.50000000000000 0.50000000000000 0.15909075263205 144.242 > 55 60 Nd 0.83333333333333 0.50000000000000 0.15909075263205 144.242 > 55 61 Nd 0.16666666666667 0.83333333333333 0.15909075263205 144.242 > 55 62 Nd 0.50000000000000 0.83333333333333 0.15909075263205 144.242 > 55 63 Nd 0.83333333333333 0.83333333333333 0.15909075263205 144.242 > 55 64 Nd 0.00000000000000 0.00000000000000 0.34090924736794 144.242 > 64 65 Nd 0.33333333333333 0.00000000000000 0.34090924736794 144.242 > 64 66 Nd 0.66666666666667 0.00000000000000 0.34090924736794 144.242 > 64 67 Nd 0.00000000000000 0.33333333333333 0.34090924736794 144.242 > 64 68 Nd 0.33333333333333 0.33333333333333 0.34090924736794 144.242 > 64 69 Nd 0.66666666666667 0.33333333333333 0.34090924736794 144.242 > 64 70 Nd 0.00000000000000 0.66666666666667 0.34090924736794 144.242 > 64 71 Nd 0.33333333333333 0.66666666666667 0.34090924736794 144.242 > 64 72 Nd 0.66666666666667 0.66666666666667 0.34090924736794 144.242 > 64 73 Nd 0.00000000000000 0.00000000000000 0.65909075263205 144.242 > 55 74 Nd 0.33333333333333 0.00000000000000 0.65909075263205 144.242 > 55 75 Nd 0.66666666666667 0.00000000000000 0.65909075263205 144.242 > 55 76 Nd 0.00000000000000 0.33333333333333 0.65909075263205 144.242 > 55 77 Nd 0.33333333333333 0.33333333333333 0.65909075263205 144.242 > 55 78 Nd 0.66666666666667 0.33333333333333 0.65909075263205 144.242 > 55 79 Nd 0.00000000000000 0.66666666666667 0.65909075263205 144.242 > 55 80 Nd 0.33333333333333 0.66666666666667 0.65909075263205 144.242 > 55 81 Nd 0.66666666666667 0.66666666666667 0.65909075263205 144.242 > 55 82 Nd 0.16666666666667 0.16666666666667 0.84090924736795 144.242 > 64 83 Nd 0.50000000000000 0.16666666666667 0.84090924736795 144.242 > 64 84 Nd 0.83333333333333 0.16666666666667 0.84090924736795 144.242 > 64 85 Nd 0.16666666666667 0.50000000000000 0.84090924736795 144.242 > 64 86 Nd 0.50000000000000 0.50000000000000 0.84090924736795 144.242 > 64 87 Nd 0.83333333333333 0.50000000000000 0.84090924736795 144.242 > 64 88 Nd 0.16666666666667 0.83333333333333 0.84090924736795 144.242 > 64 89 Nd 0.50000000000000 0.83333333333333 0.84090924736795 144.242 > 64 90 Nd 0.83333333333333 0.83333333333333 0.84090924736795 144.242 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.7449856 0.0000000 0.0000000 0.0000000 8.7449856 0.0000000 0.0000000 0.0000000 6.0871160 -------------------------- Born effective charges -------------------------- 1 O -2.9979188 0.0000000 0.0000000 0.0000000 -2.9979188 0.0000000 0.0000000 0.0000000 -2.9627789 2 O -2.9979188 0.0000000 0.0000000 0.0000000 -2.9979188 0.0000000 0.0000000 0.0000000 -2.9627789 3 Te -3.2217040 0.0000000 0.0000000 0.0000000 -3.2217040 0.0000000 0.0000000 0.0000000 -1.8835661 4 Nd 4.6087708 0.0000000 0.0000000 0.0000000 4.6087708 0.0000000 0.0000000 0.0000000 3.9045619 5 Nd 4.6087708 0.0000000 0.0000000 0.0000000 4.6087708 0.0000000 0.0000000 0.0000000 3.9045619 ---------------------------------------------------------------------------- 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 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) 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 20:49:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:49:26]------------------------- 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 -2.010870750000000 2.010870750000000 6.377141275000000 b 2.010870750000000 -2.010870750000000 6.377141275000000 c 2.010870750000000 2.010870750000000 -6.377141275000000 Atomic positions (fractional): 1 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 2 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 3 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 4 Nd 0.65909075263205 0.65909075263205 0.00000000000000 144.242 5 Nd 0.34090924736794 0.34090924736794 0.00000000000000 144.242 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.065224499999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.065224499999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.754282549999999 Atomic positions (fractional): 1 O 0.00000000000000 0.16666666666667 0.25000000000000 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.25000000000000 15.999 > 1 3 O 0.66666666666667 0.16666666666667 0.25000000000000 15.999 > 1 4 O 0.00000000000000 0.50000000000000 0.25000000000000 15.999 > 1 5 O 0.33333333333333 0.50000000000000 0.25000000000000 15.999 > 1 6 O 0.66666666666667 0.50000000000000 0.25000000000000 15.999 > 1 7 O 0.00000000000000 0.83333333333333 0.25000000000000 15.999 > 1 8 O 0.33333333333333 0.83333333333333 0.25000000000000 15.999 > 1 9 O 0.66666666666667 0.83333333333333 0.25000000000000 15.999 > 1 10 O 0.16666666666667 0.00000000000000 0.25000000000000 15.999 > 10 11 O 0.50000000000000 0.00000000000000 0.25000000000000 15.999 > 10 12 O 0.83333333333333 0.00000000000000 0.25000000000000 15.999 > 10 13 O 0.16666666666667 0.33333333333333 0.25000000000000 15.999 > 10 14 O 0.50000000000000 0.33333333333333 0.25000000000000 15.999 > 10 15 O 0.83333333333333 0.33333333333333 0.25000000000000 15.999 > 10 16 O 0.16666666666667 0.66666666666667 0.25000000000000 15.999 > 10 17 O 0.50000000000000 0.66666666666667 0.25000000000000 15.999 > 10 18 O 0.83333333333333 0.66666666666667 0.25000000000000 15.999 > 10 19 O 0.16666666666667 0.00000000000000 0.75000000000000 15.999 > 1 20 O 0.50000000000000 0.00000000000000 0.75000000000000 15.999 > 1 21 O 0.83333333333333 0.00000000000000 0.75000000000000 15.999 > 1 22 O 0.16666666666667 0.33333333333333 0.75000000000000 15.999 > 1 23 O 0.50000000000000 0.33333333333333 0.75000000000000 15.999 > 1 24 O 0.83333333333333 0.33333333333333 0.75000000000000 15.999 > 1 25 O 0.16666666666667 0.66666666666667 0.75000000000000 15.999 > 1 26 O 0.50000000000000 0.66666666666667 0.75000000000000 15.999 > 1 27 O 0.83333333333333 0.66666666666667 0.75000000000000 15.999 > 1 28 O 0.00000000000000 0.16666666666667 0.75000000000000 15.999 > 10 29 O 0.33333333333333 0.16666666666667 0.75000000000000 15.999 > 10 30 O 0.66666666666667 0.16666666666667 0.75000000000000 15.999 > 10 31 O 0.00000000000000 0.50000000000000 0.75000000000000 15.999 > 10 32 O 0.33333333333333 0.50000000000000 0.75000000000000 15.999 > 10 33 O 0.66666666666667 0.50000000000000 0.75000000000000 15.999 > 10 34 O 0.00000000000000 0.83333333333333 0.75000000000000 15.999 > 10 35 O 0.33333333333333 0.83333333333333 0.75000000000000 15.999 > 10 36 O 0.66666666666667 0.83333333333333 0.75000000000000 15.999 > 10 37 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 37 38 Te 0.33333333333333 0.00000000000000 0.00000000000000 127.600 > 37 39 Te 0.66666666666667 0.00000000000000 0.00000000000000 127.600 > 37 40 Te 0.00000000000000 0.33333333333333 0.00000000000000 127.600 > 37 41 Te 0.33333333333333 0.33333333333333 0.00000000000000 127.600 > 37 42 Te 0.66666666666667 0.33333333333333 0.00000000000000 127.600 > 37 43 Te 0.00000000000000 0.66666666666667 0.00000000000000 127.600 > 37 44 Te 0.33333333333333 0.66666666666667 0.00000000000000 127.600 > 37 45 Te 0.66666666666667 0.66666666666667 0.00000000000000 127.600 > 37 46 Te 0.16666666666667 0.16666666666667 0.50000000000000 127.600 > 37 47 Te 0.50000000000000 0.16666666666667 0.50000000000000 127.600 > 37 48 Te 0.83333333333333 0.16666666666667 0.50000000000000 127.600 > 37 49 Te 0.16666666666667 0.50000000000000 0.50000000000000 127.600 > 37 50 Te 0.50000000000000 0.50000000000000 0.50000000000000 127.600 > 37 51 Te 0.83333333333333 0.50000000000000 0.50000000000000 127.600 > 37 52 Te 0.16666666666667 0.83333333333333 0.50000000000000 127.600 > 37 53 Te 0.50000000000000 0.83333333333333 0.50000000000000 127.600 > 37 54 Te 0.83333333333333 0.83333333333333 0.50000000000000 127.600 > 37 55 Nd 0.16666666666667 0.16666666666667 0.15909075263205 144.242 > 55 56 Nd 0.50000000000000 0.16666666666667 0.15909075263205 144.242 > 55 57 Nd 0.83333333333333 0.16666666666667 0.15909075263205 144.242 > 55 58 Nd 0.16666666666667 0.50000000000000 0.15909075263205 144.242 > 55 59 Nd 0.50000000000000 0.50000000000000 0.15909075263205 144.242 > 55 60 Nd 0.83333333333333 0.50000000000000 0.15909075263205 144.242 > 55 61 Nd 0.16666666666667 0.83333333333333 0.15909075263205 144.242 > 55 62 Nd 0.50000000000000 0.83333333333333 0.15909075263205 144.242 > 55 63 Nd 0.83333333333333 0.83333333333333 0.15909075263205 144.242 > 55 64 Nd 0.00000000000000 0.00000000000000 0.34090924736794 144.242 > 64 65 Nd 0.33333333333333 0.00000000000000 0.34090924736794 144.242 > 64 66 Nd 0.66666666666667 0.00000000000000 0.34090924736794 144.242 > 64 67 Nd 0.00000000000000 0.33333333333333 0.34090924736794 144.242 > 64 68 Nd 0.33333333333333 0.33333333333333 0.34090924736794 144.242 > 64 69 Nd 0.66666666666667 0.33333333333333 0.34090924736794 144.242 > 64 70 Nd 0.00000000000000 0.66666666666667 0.34090924736794 144.242 > 64 71 Nd 0.33333333333333 0.66666666666667 0.34090924736794 144.242 > 64 72 Nd 0.66666666666667 0.66666666666667 0.34090924736794 144.242 > 64 73 Nd 0.00000000000000 0.00000000000000 0.65909075263205 144.242 > 55 74 Nd 0.33333333333333 0.00000000000000 0.65909075263205 144.242 > 55 75 Nd 0.66666666666667 0.00000000000000 0.65909075263205 144.242 > 55 76 Nd 0.00000000000000 0.33333333333333 0.65909075263205 144.242 > 55 77 Nd 0.33333333333333 0.33333333333333 0.65909075263205 144.242 > 55 78 Nd 0.66666666666667 0.33333333333333 0.65909075263205 144.242 > 55 79 Nd 0.00000000000000 0.66666666666667 0.65909075263205 144.242 > 55 80 Nd 0.33333333333333 0.66666666666667 0.65909075263205 144.242 > 55 81 Nd 0.66666666666667 0.66666666666667 0.65909075263205 144.242 > 55 82 Nd 0.16666666666667 0.16666666666667 0.84090924736795 144.242 > 64 83 Nd 0.50000000000000 0.16666666666667 0.84090924736795 144.242 > 64 84 Nd 0.83333333333333 0.16666666666667 0.84090924736795 144.242 > 64 85 Nd 0.16666666666667 0.50000000000000 0.84090924736795 144.242 > 64 86 Nd 0.50000000000000 0.50000000000000 0.84090924736795 144.242 > 64 87 Nd 0.83333333333333 0.50000000000000 0.84090924736795 144.242 > 64 88 Nd 0.16666666666667 0.83333333333333 0.84090924736795 144.242 > 64 89 Nd 0.50000000000000 0.83333333333333 0.84090924736795 144.242 > 64 90 Nd 0.83333333333333 0.83333333333333 0.84090924736795 144.242 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 8.7449856 0.0000000 0.0000000 0.0000000 8.7449856 0.0000000 0.0000000 0.0000000 6.0871160 -------------------------- Born effective charges -------------------------- 1 O -2.9979188 0.0000000 0.0000000 0.0000000 -2.9979188 0.0000000 0.0000000 0.0000000 -2.9627789 2 O -2.9979188 0.0000000 0.0000000 0.0000000 -2.9979188 0.0000000 0.0000000 0.0000000 -2.9627789 3 Te -3.2217040 0.0000000 0.0000000 0.0000000 -3.2217040 0.0000000 0.0000000 0.0000000 -1.8835661 4 Nd 4.6087708 0.0000000 0.0000000 0.0000000 4.6087708 0.0000000 0.0000000 0.0000000 3.9045619 5 Nd 4.6087708 0.0000000 0.0000000 0.0000000 4.6087708 0.0000000 0.0000000 0.0000000 3.9045619 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... 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: 0.89, 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: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 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 2.184 ( 0.000 0.000 0.000) 0.000 2.184 ( 0.000 0.000 0.000) 0.000 2.991 ( 0.000 0.000 0.000) 0.000 3.712 ( 0.000 0.000 0.000) 0.000 3.712 ( 0.000 0.000 0.000) 0.000 5.834 ( 0.000 0.000 0.000) 0.000 10.481 ( 0.000 0.000 0.000) 0.000 10.685 ( 0.000 0.000 0.000) 0.000 10.685 ( 0.000 0.000 0.000) 0.000 12.770 ( 0.000 0.000 0.000) 0.000 14.421 ( 0.000 0.000 0.000) 0.000 14.421 ( 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: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.333 ( 5.838 0.000 3.912) 7.028 1.339 ( 20.629 0.000 11.779) 23.755 2.305 ( 10.440 0.000 -2.757) 10.798 2.562 ( 24.509 0.000 -0.022) 24.509 2.877 ( -3.763 -0.000 1.512) 4.056 3.047 ( 5.483 0.000 -13.624) 14.686 3.559 ( -4.960 -0.000 0.220) 4.965 4.739 ( 20.048 0.000 8.758) 21.878 5.567 ( -0.469 0.000 -2.967) 3.004 10.360 ( -0.286 -0.000 0.961) 1.003 11.316 ( 18.608 0.000 0.828) 18.626 11.972 ( -21.132 -0.000 10.869) 23.764 13.946 ( -14.762 -0.000 0.207) 14.763 14.054 ( 15.266 0.000 -14.124) 20.797 14.886 ( 2.285 0.000 1.952) 3.005 ======================= Grid point 2 (3/126) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.317 ( 0.000 0.000 0.000) 0.000 2.465 ( 0.000 0.000 0.000) 0.000 2.667 ( 0.000 0.000 0.000) 0.000 2.809 ( -0.000 -0.000 0.000) 0.000 3.069 ( -0.000 -0.000 0.000) 0.000 3.103 ( 0.000 0.000 0.000) 0.000 3.135 ( 0.000 -0.000 0.000) 0.000 5.506 ( 0.000 -0.000 0.000) 0.000 5.916 ( 0.000 0.000 0.000) 0.000 10.837 ( -0.000 -0.000 0.000) 0.000 10.873 ( 0.000 0.000 -0.000) 0.000 12.718 ( 0.002 0.000 0.000) 0.002 12.718 ( -0.002 -0.000 0.000) 0.002 14.607 ( 0.000 0.000 -0.000) 0.000 14.616 ( -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: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.470 ( 12.431 12.431 0.000) 17.580 0.752 ( 18.166 18.166 0.000) 25.690 1.345 ( 28.094 28.094 0.000) 39.730 2.187 ( 0.492 0.492 0.000) 0.696 2.948 ( -1.851 -1.851 0.000) 2.618 3.105 ( 4.601 4.601 0.000) 6.507 3.771 ( 2.354 2.354 0.000) 3.330 3.921 ( 9.497 9.497 0.000) 13.430 5.745 ( -3.610 -3.610 0.000) 5.105 10.424 ( -2.623 -2.623 0.000) 3.710 10.661 ( -1.257 -1.257 0.000) 1.777 12.483 ( -11.905 -11.905 0.000) 16.837 13.858 ( 14.347 14.347 0.000) 20.289 14.208 ( -10.255 -10.255 0.000) 14.503 14.700 ( 11.415 11.415 0.000) 16.143 ======================= Grid point 6 (5/126) ======================= q-point: ( 0.00 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.524 ( -0.979 13.767 1.155) 13.850 1.813 ( 20.763 3.133 6.921) 22.109 2.549 ( 15.529 -1.170 -2.495) 15.771 2.773 ( -3.694 -0.902 -0.777) 3.881 2.860 ( 7.463 -2.821 0.576) 7.999 3.237 ( 2.604 6.844 -10.061) 12.443 3.572 ( -7.115 11.308 2.159) 13.533 5.116 ( 15.032 1.218 8.954) 17.539 5.662 ( 7.410 2.129 -3.396) 8.425 10.351 ( 4.324 -5.061 1.139) 6.753 11.420 ( 10.538 -20.874 0.564) 23.390 11.476 ( -9.540 -11.818 5.293) 16.084 13.292 ( -19.972 -25.129 0.324) 32.101 14.632 ( 12.016 23.511 -9.718) 28.135 15.118 ( -1.747 18.415 -0.433) 18.503 ======================= Grid point 7 (6/126) ======================= q-point: ( 0.00 -0.50 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.499 ( 2.461 13.328 -0.676) 13.570 2.314 ( -14.201 2.084 -5.401) 15.336 2.628 ( -0.860 -0.063 5.047) 5.120 2.790 ( -6.204 -1.856 2.776) 7.046 2.979 ( -1.902 0.473 -3.745) 4.227 3.135 ( -3.067 7.289 4.339) 9.020 3.431 ( 8.565 11.887 -0.629) 14.664 5.494 ( -4.135 1.739 -4.232) 6.166 5.786 ( -9.938 -0.719 0.863) 10.001 10.524 ( -9.786 -6.043 -0.979) 11.543 11.146 ( 19.784 -7.562 -3.559) 21.477 11.888 ( -22.893 -28.187 0.276) 36.314 12.856 ( 22.635 -27.449 -0.372) 35.580 14.681 ( -11.907 24.176 8.732) 28.329 15.031 ( 5.134 20.392 -0.447) 21.033 ======================= Grid point 8 (7/126) ======================= q-point: ( 0.00 -0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.006 ( -14.592 5.182 -17.218) 23.157 1.228 ( -18.614 11.818 -5.177) 22.648 1.961 ( -20.469 7.191 -2.874) 21.885 2.228 ( -9.592 2.627 1.341) 10.035 2.885 ( -5.104 3.892 4.742) 7.981 3.029 ( 0.435 0.707 11.137) 11.168 3.814 ( 4.720 13.551 -4.070) 14.916 4.307 ( -20.874 0.008 -4.825) 21.424 5.617 ( 3.499 -1.056 3.820) 5.287 10.365 ( 3.184 -3.022 -0.773) 4.458 10.766 ( -9.844 -14.324 -0.200) 17.382 12.288 ( 13.164 -4.962 -11.070) 17.901 13.957 ( 8.938 -9.994 2.884) 13.714 14.053 ( -6.699 10.413 8.284) 14.897 14.988 ( -6.434 12.626 -4.727) 14.939 ======================= Grid point 9 (8/126) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 213 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.045 ( 15.245 15.245 0.000) 21.559 1.501 ( 17.789 17.789 0.000) 25.157 2.184 ( 12.178 12.178 0.000) 17.222 2.259 ( 3.222 3.222 0.000) 4.556 2.858 ( -2.306 -2.306 0.000) 3.261 3.390 ( 8.081 8.081 0.000) 11.428 3.864 ( 1.843 1.843 0.000) 2.607 4.428 ( 14.066 14.066 0.000) 19.892 5.633 ( -0.477 -0.477 0.000) 0.674 10.267 ( -5.058 -5.058 0.000) 7.153 10.579 ( -2.554 -2.554 0.000) 3.611 11.905 ( -15.369 -15.369 0.000) 21.735 13.582 ( -19.672 -19.672 0.000) 27.820 14.607 ( 20.148 20.148 0.000) 28.494 15.223 ( 12.803 12.803 0.000) 18.106 ======================= Grid point 10 (9/126) ======================= q-point: ( 0.00 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.839 ( -1.793 18.614 -0.130) 18.701 2.304 ( 16.438 6.451 3.691) 18.040 2.686 ( -2.468 -0.259 -0.733) 2.587 2.827 ( 3.427 0.845 -0.703) 3.599 2.925 ( 8.941 -1.414 -1.430) 9.165 3.423 ( 0.754 10.514 -4.605) 11.503 3.658 ( -8.267 11.855 3.672) 14.911 5.436 ( 9.250 5.729 5.227) 12.071 5.861 ( 5.360 1.362 -3.418) 6.501 10.318 ( 9.344 -11.992 0.695) 15.219 10.865 ( -16.229 -13.800 2.062) 21.402 11.250 ( 20.032 -31.162 -0.144) 37.046 12.197 ( -24.475 -33.212 0.190) 41.257 15.358 ( 6.811 25.183 -5.316) 26.624 15.480 ( -4.447 21.551 0.078) 22.005 ======================= Grid point 11 (10/126) ======================= q-point: ( 0.00 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 580 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.857 ( -1.435 14.799 -1.140) 14.912 2.111 ( -12.052 9.583 -8.275) 17.480 2.492 ( -14.319 4.142 3.869) 15.400 2.702 ( -0.137 -1.831 3.389) 3.854 2.833 ( -7.533 -2.701 -2.875) 8.503 3.275 ( -4.466 10.850 5.094) 12.792 3.921 ( 9.879 15.182 -3.600) 18.468 5.292 ( -17.296 0.205 -6.356) 18.428 5.641 ( -5.969 4.296 5.130) 8.967 10.221 ( -2.534 -10.545 -1.618) 10.965 10.873 ( -15.102 -24.105 0.458) 28.449 11.359 ( 23.369 -15.949 -6.984) 29.142 12.704 ( 23.581 -30.767 -0.447) 38.767 14.962 ( -15.291 27.305 11.565) 33.364 15.485 ( -1.864 17.922 1.799) 18.108 ======================= Grid point 13 (11/126) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.718 ( 16.939 16.939 0.000) 23.955 2.179 ( 13.714 13.714 0.000) 19.394 2.462 ( 6.900 6.900 0.000) 9.758 2.487 ( 4.344 4.344 0.000) 6.144 2.767 ( -2.011 -2.011 0.000) 2.844 3.649 ( 4.177 4.177 0.000) 5.907 3.917 ( 0.771 0.771 0.000) 1.090 5.029 ( 14.457 14.457 0.000) 20.445 5.746 ( 5.072 5.072 0.000) 7.173 10.008 ( -7.063 -7.063 0.000) 9.989 10.460 ( -3.251 -3.251 0.000) 4.598 11.223 ( -17.486 -17.486 0.000) 24.729 12.611 ( -26.570 -26.570 0.000) 37.576 15.414 ( 17.789 17.789 0.000) 25.158 15.711 ( 10.430 10.430 0.000) 14.750 ======================= Grid point 14 (12/126) ======================= q-point: ( 0.00 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.189 ( -0.717 16.917 0.081) 16.932 2.598 ( -0.129 -1.124 -0.010) 1.131 2.754 ( 2.362 7.828 -0.485) 8.191 2.835 ( -0.252 5.259 3.026) 6.073 3.058 ( 0.994 1.943 -4.600) 5.091 3.664 ( -5.185 8.091 1.554) 9.734 3.805 ( 5.996 11.378 0.312) 12.865 5.722 ( 2.962 8.852 2.067) 9.561 5.888 ( -3.940 0.300 -1.971) 4.416 10.225 ( -4.678 -17.607 -0.396) 18.222 10.260 ( 6.989 -17.916 0.446) 19.236 11.035 ( 16.494 -29.158 0.106) 33.500 11.055 ( -16.014 -28.206 -0.098) 32.435 15.793 ( -6.744 19.279 2.170) 20.540 15.903 ( 1.121 18.884 -2.220) 19.047 ======================= Grid point 15 (13/126) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 318 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.904 ( -11.682 11.682 -7.344) 18.080 2.233 ( -12.752 12.752 -2.443) 18.198 2.430 ( -7.461 7.461 1.582) 10.670 2.533 ( -3.461 3.461 -1.821) 5.222 2.750 ( 0.227 -0.227 1.696) 1.726 3.346 ( -8.521 8.521 6.011) 13.467 4.277 ( 1.055 -1.055 -9.429) 9.546 5.018 ( -14.470 14.470 0.457) 20.469 5.637 ( -5.112 5.112 4.590) 8.563 10.043 ( 7.632 -7.632 -1.332) 10.875 10.464 ( 2.299 -2.299 -0.205) 3.257 11.442 ( 22.572 -22.572 -8.776) 33.106 12.622 ( 26.797 -26.797 -0.420) 37.899 15.098 ( -21.446 21.446 12.644) 32.859 15.655 ( -10.027 10.027 2.542) 14.406 ======================= Grid point 17 (14/126) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 213 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.402 ( 14.201 14.201 0.000) 20.084 2.545 ( 5.203 5.203 0.000) 7.359 2.636 ( 3.284 3.284 0.000) 4.644 2.715 ( 1.018 1.018 0.000) 1.440 2.846 ( 9.642 9.642 0.000) 13.636 3.814 ( 4.664 4.664 0.000) 6.595 3.930 ( -0.265 -0.265 0.000) 0.374 5.589 ( 12.128 12.128 0.000) 17.152 5.939 ( 3.223 3.223 0.000) 4.558 9.730 ( -5.713 -5.713 0.000) 8.079 10.300 ( -4.497 -4.497 0.000) 6.359 10.476 ( -17.994 -17.994 0.000) 25.448 11.461 ( -27.596 -27.596 0.000) 39.026 16.033 ( 11.875 11.875 0.000) 16.794 16.074 ( 7.006 7.006 0.000) 9.908 ======================= Grid point 18 (15/126) ======================= q-point: ( 0.00 -0.75 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.474 ( -1.787 11.327 0.536) 11.479 2.563 ( -0.363 0.426 0.798) 0.974 2.716 ( -6.343 1.035 0.073) 6.427 3.069 ( -4.094 6.401 -4.333) 8.747 3.116 ( -5.842 13.321 -1.349) 14.608 3.643 ( -5.036 2.595 3.712) 6.773 4.148 ( 7.996 2.909 -2.311) 8.817 5.765 ( -9.695 4.924 0.550) 10.888 5.907 ( -2.986 7.539 1.028) 8.174 9.718 ( -3.556 -12.408 -0.005) 12.908 10.197 ( 17.536 -18.970 -1.056) 25.855 10.366 ( -3.769 -12.700 -1.157) 13.298 10.910 ( 23.561 -26.846 0.404) 35.721 15.976 ( -10.043 14.705 3.873) 18.223 16.179 ( -4.955 11.585 -0.465) 12.609 ======================= Grid point 21 (16/126) ======================= q-point: ( 0.00 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.567 ( -0.777 -0.777 0.000) 1.098 2.693 ( 2.164 2.164 0.000) 3.061 2.759 ( 2.398 2.398 0.000) 3.392 3.145 ( 13.838 13.838 0.000) 19.570 3.147 ( 4.716 4.716 0.000) 6.670 3.867 ( -3.242 -3.242 0.000) 4.584 4.035 ( 5.264 5.264 0.000) 7.445 5.991 ( -0.298 -0.298 0.000) 0.421 5.997 ( 7.113 7.113 0.000) 10.060 9.573 ( -1.793 -1.793 0.000) 2.535 9.816 ( -12.527 -12.527 0.000) 17.716 10.103 ( -4.528 -4.528 0.000) 6.404 10.464 ( -18.613 -18.613 0.000) 26.323 16.291 ( 3.470 3.470 0.000) 4.907 16.395 ( 5.654 5.654 0.000) 7.996 ======================= Grid point 25 (17/126) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.545 ( 0.000 0.000 0.000) 0.000 2.736 ( 0.000 0.000 0.000) 0.000 2.813 ( 0.000 0.000 0.000) 0.000 3.243 ( 0.000 0.000 0.000) 0.000 3.619 ( -0.000 -0.000 0.000) 0.000 3.630 ( 0.000 0.000 0.000) 0.000 4.162 ( 0.000 0.000 0.000) 0.000 5.972 ( 0.000 0.000 0.000) 0.000 6.149 ( 0.000 0.000 0.000) 0.000 9.540 ( 0.000 0.000 0.000) 0.000 9.549 ( 0.000 0.000 0.000) 0.000 9.992 ( 0.000 0.000 0.000) 0.000 10.057 ( 0.000 0.000 0.000) 0.000 16.363 ( 0.000 0.000 0.000) 0.000 16.511 ( 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: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.332 ( -17.538 -0.000 -0.000) 17.538 0.560 ( -25.611 -0.000 -0.000) 25.611 0.979 ( -46.031 -0.000 -0.000) 46.031 2.182 ( -0.003 -0.000 -0.000) 0.003 2.970 ( 1.883 0.000 0.000) 1.883 3.041 ( -2.613 -0.000 -0.000) 2.613 3.695 ( 1.673 0.000 0.000) 1.673 3.865 ( -13.760 -0.000 -0.000) 13.760 5.785 ( 4.448 0.000 0.000) 4.448 10.453 ( 2.516 0.000 0.000) 2.516 10.758 ( -7.003 -0.000 -0.000) 7.003 12.614 ( 13.768 0.000 0.000) 13.768 13.643 ( -9.406 -0.000 -0.000) 9.406 14.366 ( 5.265 0.000 0.000) 5.265 14.522 ( -8.538 -0.000 -0.000) 8.538 ======================= Grid point 52 (19/126) ======================= q-point: ( 0.04 0.21 -0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( 15.708 0.000 18.810) 24.506 1.091 ( 17.288 0.000 6.226) 18.375 1.915 ( 36.514 0.000 4.156) 36.750 2.168 ( 3.041 0.000 -3.660) 4.758 2.820 ( 9.750 0.000 -11.169) 14.826 3.054 ( -6.607 -0.000 -2.540) 7.078 3.644 ( -3.299 -0.000 0.133) 3.302 4.316 ( 19.845 0.000 6.949) 21.026 5.630 ( -4.694 -0.000 -4.099) 6.232 10.397 ( -2.839 -0.000 0.630) 2.908 10.982 ( 13.357 0.000 1.043) 13.397 12.296 ( -3.469 -0.000 2.470) 4.259 13.830 ( 0.062 0.000 -5.384) 5.384 14.206 ( -10.227 -0.000 0.112) 10.227 14.813 ( 3.640 -0.000 7.855) 8.658 ======================= Grid point 53 (20/126) ======================= q-point: ( 0.04 0.46 -0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.348 ( -2.778 -0.000 1.070) 2.977 2.297 ( 14.485 0.000 5.024) 15.331 2.634 ( -0.820 0.000 -4.930) 4.998 2.832 ( 13.467 0.000 -1.232) 13.523 2.922 ( -5.212 -0.000 -0.435) 5.230 3.090 ( 4.461 0.000 -2.861) 5.299 3.289 ( -8.585 -0.000 0.616) 8.607 5.476 ( 3.057 0.000 3.752) 4.840 5.796 ( 10.935 0.000 0.369) 10.941 10.587 ( 10.298 0.000 0.901) 10.338 11.225 ( -20.195 -0.000 3.836) 20.557 12.229 ( 23.530 0.000 0.361) 23.533 13.186 ( -21.621 -0.000 0.256) 21.623 14.385 ( 12.646 0.000 -9.764) 15.977 14.776 ( -6.432 -0.000 0.753) 6.476 ======================= Grid point 54 (21/126) ======================= q-point: ( 0.04 -0.29 -0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.368 ( 1.170 0.000 -1.905) 2.235 1.786 ( -21.804 -0.000 -6.775) 22.832 2.570 ( -14.007 -0.000 1.507) 14.087 2.783 ( 4.323 0.000 1.194) 4.485 2.891 ( -6.714 -0.000 -0.386) 6.725 3.161 ( -4.825 -0.000 10.981) 11.994 3.438 ( 6.733 0.000 -0.333) 6.741 5.106 ( -14.537 -0.000 -10.525) 17.948 5.640 ( -7.722 -0.000 3.421) 8.446 10.404 ( -4.875 -0.000 -1.087) 4.995 11.539 ( 19.883 0.000 -6.224) 20.834 11.742 ( -22.205 -0.000 -0.551) 22.212 13.599 ( 18.598 0.000 -0.245) 18.600 14.347 ( -12.283 -0.000 10.781) 16.343 14.882 ( 2.930 0.000 -0.030) 2.930 ======================= Grid point 56 (22/126) ======================= q-point: ( 0.04 0.21 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.365 ( 18.844 3.806 9.742) 21.552 1.505 ( 7.542 14.155 4.560) 16.674 2.240 ( 12.877 -2.819 -2.435) 13.405 2.589 ( 18.251 0.022 0.698) 18.264 2.855 ( -3.931 -1.938 0.702) 4.438 3.138 ( 6.571 8.354 -13.873) 17.477 3.705 ( -5.790 12.383 3.026) 14.001 4.743 ( 20.332 0.711 7.156) 21.566 5.579 ( 0.593 1.272 -2.977) 3.291 10.318 ( -0.794 -3.974 1.069) 4.192 11.044 ( 16.512 -21.153 -0.055) 26.834 11.894 ( -21.390 -7.881 11.054) 25.335 13.670 ( -16.353 -21.783 0.258) 27.239 14.341 ( 15.608 23.302 -13.041) 30.930 15.097 ( 3.530 16.006 0.800) 16.410 ======================= Grid point 57 (23/126) ======================= q-point: ( 0.04 -0.54 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.471 ( 0.000 13.638 0.000) 13.638 2.483 ( 0.000 2.281 0.000) 2.281 2.658 ( 0.000 -0.758 0.000) 0.758 2.792 ( -0.000 -0.708 -0.000) 0.708 3.040 ( -0.000 -2.686 0.000) 2.686 3.191 ( -0.000 10.454 0.000) 10.454 3.296 ( 0.000 11.164 0.000) 11.164 5.534 ( 0.000 2.710 0.000) 2.710 5.897 ( 0.000 -1.662 0.000) 1.662 10.763 ( -0.000 -7.060 0.000) 7.060 10.804 ( 0.000 -6.699 0.000) 6.699 12.370 ( 0.000 -28.882 -0.000) 28.882 12.376 ( -0.000 -28.406 0.000) 28.406 14.886 ( 0.000 22.579 -0.000) 22.579 14.895 ( -0.000 22.548 0.000) 22.548 ======================= Grid point 60 (24/126) ======================= q-point: ( 0.04 -0.04 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.810 ( 7.254 19.612 -0.000) 20.910 1.175 ( 12.679 19.442 -0.000) 23.211 1.933 ( 7.689 24.420 -0.000) 25.602 2.244 ( 1.686 7.837 -0.000) 8.016 2.901 ( -1.700 -2.621 0.000) 3.124 3.208 ( 8.159 5.202 0.000) 9.676 3.744 ( 8.015 -3.270 0.000) 8.657 4.252 ( 3.380 19.492 -0.000) 19.783 5.657 ( -1.342 -4.184 0.000) 4.394 10.357 ( -3.179 -3.355 0.000) 4.622 10.764 ( -13.955 10.035 -0.000) 17.188 12.164 ( -9.055 -17.803 0.000) 19.973 13.970 ( -17.276 -12.882 -0.000) 21.550 14.168 ( 20.783 15.405 0.000) 25.870 14.927 ( 14.842 9.822 0.000) 17.798 ======================= Grid point 61 (25/126) ======================= q-point: ( 0.04 0.21 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.843 ( 7.305 13.901 0.086) 15.704 1.962 ( 10.523 13.148 6.365) 18.003 2.557 ( 16.548 2.539 -2.524) 16.931 2.745 ( -1.388 -2.114 -1.008) 2.723 2.789 ( 7.041 -3.421 1.463) 7.963 3.413 ( 1.340 9.334 -8.380) 12.615 3.826 ( -7.713 11.540 5.980) 15.114 5.176 ( 15.717 5.072 4.821) 17.204 5.728 ( 6.426 4.086 -3.298) 8.299 10.193 ( 2.804 -10.315 1.136) 10.750 10.882 ( 15.009 -24.619 -0.336) 28.835 11.236 ( -19.124 -14.307 4.973) 24.396 12.696 ( -23.423 -30.616 0.306) 38.550 15.166 ( 11.863 25.616 -8.208) 29.399 15.515 ( 1.161 18.401 -1.062) 18.469 ======================= Grid point 62 (26/126) ======================= q-point: ( 0.04 -0.54 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.836 ( 1.628 17.857 0.107) 17.932 2.397 ( -13.329 5.759 -5.387) 15.487 2.646 ( -0.518 1.716 3.512) 3.943 2.778 ( -5.640 1.231 3.645) 6.827 2.946 ( -3.512 -2.408 -3.492) 5.507 3.353 ( -4.207 11.828 2.521) 12.805 3.713 ( 9.973 13.899 -1.890) 17.211 5.548 ( -7.339 3.491 -4.843) 9.461 5.782 ( -6.661 0.801 3.573) 7.601 10.336 ( -8.501 -12.164 -1.002) 14.874 10.916 ( 18.755 -14.369 -2.911) 23.805 11.246 ( -20.005 -30.711 0.311) 36.654 12.202 ( 24.579 -33.456 -0.265) 41.515 15.225 ( -10.315 26.123 7.484) 29.066 15.482 ( 2.198 21.347 -0.090) 21.460 ======================= Grid point 63 (27/126) ======================= q-point: ( 0.04 -0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.187 ( -12.385 12.385 -13.077) 21.859 1.536 ( -17.065 17.065 -3.436) 24.377 2.210 ( -11.428 11.428 -2.733) 16.391 2.245 ( -3.440 3.440 1.422) 5.069 2.874 ( 2.902 -2.902 -1.168) 4.267 3.170 ( -9.590 9.590 16.828) 21.613 4.024 ( -2.517 2.517 -11.214) 11.766 4.422 ( -14.092 14.092 0.498) 19.936 5.599 ( 0.213 -0.213 3.278) 3.291 10.278 ( 4.933 -4.933 -1.140) 7.068 10.576 ( 2.689 -2.689 0.314) 3.816 12.047 ( 16.902 -16.902 -13.522) 27.463 13.586 ( 19.639 -19.639 -0.363) 27.777 14.460 ( -21.128 21.128 13.793) 32.910 15.243 ( -11.189 11.189 -1.278) 15.876 ======================= Grid point 64 (28/126) ======================= q-point: ( 0.04 -0.04 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.420 ( 11.321 20.214 -0.000) 23.168 1.825 ( 18.553 9.961 0.000) 21.058 2.284 ( 5.504 8.300 -0.000) 9.959 2.537 ( -3.570 14.445 -0.000) 14.880 2.807 ( -1.845 -2.586 0.000) 3.176 3.513 ( 8.858 3.477 0.000) 9.516 3.835 ( 7.187 -3.714 0.000) 8.090 4.778 ( 8.958 17.972 -0.000) 20.081 5.656 ( 3.357 3.084 0.000) 4.559 10.181 ( -8.063 -2.541 -0.000) 8.454 10.643 ( -15.038 7.934 -0.000) 17.003 11.554 ( -13.867 -17.887 0.000) 22.633 13.158 ( -26.000 -21.416 -0.000) 33.685 14.981 ( 23.627 15.677 0.000) 28.355 15.436 ( 15.776 7.464 0.000) 17.453 ======================= Grid point 65 (29/126) ======================= q-point: ( 0.04 0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.214 ( -1.319 16.898 -0.819) 16.970 2.474 ( 12.537 8.629 2.022) 15.353 2.692 ( -0.046 1.583 0.095) 1.586 2.831 ( 2.652 -0.862 2.100) 3.491 2.938 ( 10.592 3.715 -2.405) 11.480 3.643 ( 2.712 9.829 -3.759) 10.867 3.868 ( -6.939 7.924 5.322) 11.801 5.592 ( 9.478 9.174 1.908) 13.328 5.903 ( 2.079 2.653 -2.738) 4.343 10.021 ( 7.684 -15.901 0.371) 17.665 10.526 ( -15.960 -18.264 1.616) 24.309 10.682 ( 13.335 -22.765 0.489) 26.388 11.525 ( -24.866 -30.976 -0.095) 39.722 15.829 ( 6.090 19.783 -4.553) 21.194 15.879 ( -1.395 16.547 0.037) 16.605 ======================= Grid point 66 (30/126) ======================= q-point: ( 0.04 -0.54 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.137 ( -8.423 12.539 -1.594) 15.189 2.360 ( -3.865 12.722 -3.680) 13.796 2.644 ( -12.870 10.052 1.151) 16.370 2.650 ( -3.678 -2.844 2.026) 5.072 2.798 ( -5.457 -0.160 -3.456) 6.461 3.483 ( -4.991 8.753 4.452) 11.015 4.155 ( 8.701 6.234 -6.909) 12.740 5.360 ( -16.264 6.923 -1.284) 17.723 5.747 ( -5.165 5.663 4.508) 8.892 9.957 ( 0.278 -13.463 -0.957) 13.500 10.500 ( -5.542 -12.036 -0.707) 13.269 10.978 ( 21.570 -20.211 -4.967) 29.973 12.065 ( 26.783 -30.418 -0.179) 40.529 15.472 ( -14.753 21.398 9.661) 27.729 15.816 ( -5.447 13.697 1.911) 14.864 ======================= Grid point 68 (31/126) ======================= q-point: ( 0.04 -0.04 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.094 ( 14.071 18.601 -0.000) 23.324 2.273 ( 17.156 -1.811 0.000) 17.251 2.662 ( 3.028 14.627 -0.000) 14.937 2.693 ( -0.631 9.388 -0.000) 9.409 2.725 ( -1.170 -2.024 0.000) 2.338 3.695 ( 6.831 0.760 0.000) 6.873 3.885 ( 4.793 -3.436 0.000) 5.898 5.332 ( 11.909 13.773 -0.000) 18.208 5.854 ( 4.636 4.972 -0.000) 6.798 9.932 ( -12.546 0.138 -0.000) 12.547 10.483 ( -13.599 5.269 -0.000) 14.584 10.854 ( -17.774 -17.668 -0.000) 25.061 12.061 ( -30.036 -26.430 -0.000) 40.009 15.713 ( 19.089 11.073 0.000) 22.068 15.861 ( 13.439 4.000 0.000) 14.021 ======================= Grid point 69 (32/126) ======================= q-point: ( 0.04 0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.498 ( -1.039 12.551 0.245) 12.597 2.575 ( -0.577 -0.956 0.304) 1.157 2.800 ( -1.079 -0.276 -0.181) 1.128 3.059 ( 5.634 12.390 -0.923) 13.642 3.152 ( 1.421 7.028 -0.456) 7.185 3.765 ( -5.442 1.508 1.202) 5.774 4.004 ( 4.828 7.748 0.097) 9.129 5.908 ( 0.095 7.399 -0.346) 7.408 5.923 ( -2.216 3.948 0.122) 4.529 9.868 ( -7.452 -15.618 0.029) 17.305 9.893 ( 8.714 -16.202 0.006) 18.397 10.506 ( 14.689 -21.807 0.766) 26.304 10.545 ( -13.667 -21.065 -0.765) 25.122 16.125 ( -4.375 12.702 2.088) 13.595 16.230 ( 0.131 12.600 -2.106) 12.775 ======================= Grid point 72 (33/126) ======================= q-point: ( 0.04 -0.04 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.530 ( 12.051 -1.992 0.000) 12.214 2.573 ( 0.947 1.776 -0.000) 2.012 2.769 ( -1.901 4.791 -0.000) 5.155 2.848 ( 13.508 11.566 0.000) 17.783 3.043 ( 4.855 8.455 -0.000) 9.750 3.880 ( 2.004 -4.522 0.000) 4.946 3.898 ( 7.997 3.985 0.000) 8.935 5.805 ( 10.896 8.159 0.000) 13.612 5.974 ( 1.745 -0.191 0.000) 1.756 9.717 ( -11.757 4.347 -0.000) 12.535 10.132 ( -17.497 -14.867 -0.000) 22.960 10.297 ( -13.816 4.457 -0.000) 14.517 10.934 ( -26.064 -22.615 -0.000) 34.508 16.152 ( 9.950 0.629 0.000) 9.969 16.208 ( 12.469 5.107 0.000) 13.474 ======================= Grid point 73 (34/126) ======================= q-point: ( 0.04 -0.79 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.552 ( -0.209 0.209 0.610) 0.678 2.661 ( -4.177 4.177 1.724) 6.154 2.745 ( -2.805 2.805 -0.676) 4.024 3.185 ( -4.631 4.631 -1.914) 6.823 3.373 ( -8.617 8.617 -3.906) 12.797 3.654 ( 0.039 -0.039 3.990) 3.990 4.161 ( 0.966 -0.966 -1.489) 2.021 5.882 ( -5.617 5.617 1.996) 8.191 6.034 ( -4.199 4.199 -0.805) 5.992 9.566 ( 2.027 -2.027 0.126) 2.869 9.852 ( 13.879 -13.879 -0.568) 19.636 10.178 ( 5.018 -5.018 -1.237) 7.204 10.425 ( 19.306 -19.306 0.644) 27.311 16.213 ( -8.242 8.242 3.037) 12.045 16.361 ( -5.964 5.964 -1.175) 8.515 ======================= Grid point 75 (35/126) ======================= q-point: ( 0.04 -0.29 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.487 ( 13.913 -1.784 -0.486) 14.035 2.224 ( 1.546 17.900 -3.484) 18.302 2.693 ( -0.393 -2.846 1.590) 3.284 2.827 ( -0.928 5.266 0.825) 5.410 2.934 ( 1.346 4.573 -0.722) 4.821 3.252 ( 4.834 -0.722 6.825) 8.395 3.413 ( 10.596 -7.898 -1.291) 13.279 5.354 ( 2.391 8.068 -7.607) 11.343 5.845 ( 0.314 8.467 3.319) 9.099 10.506 ( -6.115 10.684 -0.728) 12.332 11.084 ( -7.141 -16.652 -2.471) 18.286 11.892 ( -27.693 23.004 0.121) 36.001 12.849 ( -27.513 -22.564 -0.266) 35.584 14.835 ( 22.994 7.732 6.205) 25.040 15.023 ( 20.789 -7.316 -0.373) 22.042 ======================= Grid point 76 (36/126) ======================= q-point: ( 0.04 -0.04 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.552 ( -0.647 -0.554 -0.000) 0.852 2.687 ( 5.701 -1.115 0.000) 5.809 2.798 ( 0.396 -0.325 0.000) 0.512 3.218 ( 2.292 1.666 0.000) 2.833 3.386 ( 13.914 8.598 0.000) 16.357 3.746 ( -2.934 -8.220 0.000) 8.728 4.122 ( 3.828 3.299 0.000) 5.053 5.954 ( 1.554 -3.295 0.000) 3.644 6.084 ( 6.059 1.091 0.000) 6.156 9.618 ( -7.839 -6.538 -0.000) 10.208 9.634 ( -8.425 7.251 -0.000) 11.116 10.131 ( -12.888 7.691 -0.000) 15.008 10.198 ( -12.847 -6.492 -0.000) 14.394 16.299 ( 6.194 -2.656 0.000) 6.740 16.446 ( 6.229 -0.609 0.000) 6.258 ======================= Grid point 80 (37/126) ======================= q-point: ( 0.04 -0.29 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.817 ( 18.360 -0.149 -0.086) 18.361 2.566 ( 5.906 6.925 -0.475) 9.114 2.634 ( -0.492 -2.492 -0.719) 2.640 2.771 ( 2.358 -5.463 -1.883) 6.241 3.063 ( -1.689 2.073 5.106) 5.764 3.445 ( 12.407 -4.138 -0.287) 13.082 3.548 ( 12.879 3.842 -0.630) 13.455 5.562 ( 6.350 3.056 -4.033) 8.120 5.906 ( -1.807 -1.773 3.063) 3.974 10.554 ( -13.386 -4.125 0.465) 14.015 10.591 ( -13.324 7.379 -0.519) 15.240 11.693 ( -33.562 -13.867 0.058) 36.314 11.707 ( -33.779 13.785 -0.105) 36.484 15.335 ( 24.509 -9.401 -2.392) 26.359 15.456 ( 23.727 2.861 2.470) 24.026 ======================= Grid point 84 (38/126) ======================= q-point: ( 0.04 0.71 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.185 ( 15.892 0.108 -0.387) 15.897 2.557 ( 0.960 -4.010 1.093) 4.265 2.669 ( 3.788 -6.083 -0.608) 7.192 2.830 ( 11.025 -4.422 -1.531) 11.977 3.008 ( 0.832 -5.041 4.725) 6.959 3.531 ( 8.139 -5.876 -2.253) 10.288 4.012 ( 10.415 11.906 1.704) 15.910 5.689 ( 3.881 -8.960 1.893) 9.946 5.761 ( 4.294 -5.237 -2.903) 7.368 10.040 ( -17.009 -6.620 0.373) 18.256 10.605 ( -19.425 19.739 1.541) 27.737 10.706 ( -20.676 -12.990 0.471) 24.422 11.520 ( -31.769 25.407 -0.095) 40.679 15.601 ( 21.483 -11.815 -4.595) 24.944 15.882 ( 16.959 -2.991 0.097) 17.222 ======================= Grid point 87 (39/126) ======================= q-point: ( 0.04 0.46 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.557 ( 12.415 2.495 2.026) 12.824 1.985 ( 3.089 -16.371 9.826) 19.342 2.477 ( -2.341 -14.343 -4.760) 15.292 2.715 ( 0.928 1.660 -5.413) 5.737 2.889 ( -2.326 -8.670 2.386) 9.288 3.067 ( 8.110 -4.148 -5.842) 10.821 3.602 ( 13.533 7.715 1.032) 15.612 5.314 ( -1.474 -15.233 9.861) 18.206 5.575 ( 2.102 -7.284 -5.049) 9.109 10.380 ( -4.935 -4.167 1.571) 6.648 11.425 ( -25.591 -19.089 0.054) 31.927 11.619 ( -8.855 23.496 8.337) 26.457 13.300 ( -25.020 20.037 0.481) 32.058 14.391 ( 25.380 -16.203 -13.699) 33.081 15.102 ( 17.702 1.621 -1.135) 17.812 ======================= Grid point 88 (40/126) ======================= q-point: ( 0.04 0.71 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.384 ( 7.775 -7.775 0.759) 11.022 2.566 ( 0.317 -0.317 -2.058) 2.107 2.581 ( 5.021 -5.021 0.578) 7.124 2.903 ( 13.232 -13.232 0.943) 18.736 2.950 ( 6.106 -6.106 4.497) 9.735 3.553 ( 4.650 -4.650 -3.181) 7.306 4.290 ( -4.343 4.343 4.084) 7.375 5.542 ( 10.740 -10.740 -0.790) 15.209 5.805 ( 6.390 -6.390 -2.285) 9.321 9.746 ( -6.556 6.556 0.244) 9.275 10.369 ( -3.585 3.585 1.160) 5.202 10.607 ( -21.567 21.567 2.149) 30.576 11.454 ( -28.350 28.350 -0.118) 40.092 15.705 ( 16.189 -16.189 -5.503) 23.547 16.027 ( 9.619 -9.619 -0.764) 13.625 ======================= Grid point 91 (41/126) ======================= q-point: ( 0.04 0.46 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.697 ( 8.004 -11.424 10.302) 17.341 1.930 ( 14.989 -10.861 4.986) 19.171 2.237 ( 7.733 -5.853 -1.937) 9.889 2.573 ( -3.837 -12.928 1.804) 13.606 2.766 ( -0.806 1.641 -5.184) 5.497 3.136 ( 11.123 -9.117 -6.728) 15.878 4.112 ( 16.144 8.222 5.470) 18.924 4.864 ( 0.623 -23.031 3.588) 23.317 5.548 ( 3.318 -3.010 -4.601) 6.421 10.224 ( -8.106 2.554 1.760) 8.679 10.629 ( -14.709 -8.006 -0.563) 16.756 11.879 ( -18.597 26.095 13.072) 34.607 13.171 ( -26.079 21.450 0.571) 33.772 14.587 ( 27.333 -20.826 -15.708) 37.783 15.405 ( 13.849 -5.752 -1.864) 15.112 ======================= Grid point 98 (42/126) ======================= q-point: ( 0.04 0.21 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.779 ( 7.430 -7.430 22.938) 25.230 0.832 ( 16.336 -16.336 7.645) 24.335 1.438 ( 24.804 -24.804 10.035) 36.485 2.160 ( 0.836 -0.836 -2.682) 2.931 2.682 ( 11.378 -11.378 -18.274) 24.348 3.140 ( -7.996 7.996 0.652) 11.327 3.897 ( 3.153 -3.153 7.783) 8.969 3.918 ( 9.377 -9.377 -0.287) 13.264 5.693 ( -3.238 3.238 -4.667) 6.539 10.429 ( -2.490 2.490 0.426) 3.546 10.669 ( -1.509 1.509 0.719) 2.251 12.230 ( 20.741 -20.741 -16.286) 33.550 14.063 ( -12.746 12.746 10.572) 20.897 14.209 ( -10.190 10.190 0.133) 14.412 14.875 ( 2.588 -2.588 15.253) 15.686 ======================= Grid point 101 (43/126) ======================= q-point: ( 0.08 -0.08 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.738 ( -21.552 -0.000 -0.000) 21.552 1.027 ( -18.527 -0.000 -0.000) 18.527 1.876 ( -39.504 -0.000 -0.000) 39.504 2.204 ( -2.902 -0.000 -0.000) 2.902 2.921 ( 2.747 0.000 0.000) 2.747 3.113 ( -4.045 -0.000 -0.000) 4.045 3.643 ( 3.335 0.000 0.000) 3.335 4.227 ( -19.804 -0.000 -0.000) 19.804 5.673 ( 5.574 0.000 0.000) 5.574 10.391 ( 3.012 0.000 0.000) 3.012 10.971 ( -13.445 -0.000 -0.000) 13.445 12.261 ( 19.085 0.000 0.000) 19.085 13.900 ( -14.490 -0.000 -0.000) 14.490 14.205 ( 10.279 0.000 0.000) 10.279 14.716 ( -8.985 -0.000 -0.000) 8.985 ======================= Grid point 102 (44/126) ======================= q-point: ( 0.08 0.17 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.667 ( 21.721 0.000 9.885) 23.864 0.687 ( 12.263 0.000 21.640) 24.873 1.132 ( 35.057 0.000 17.200) 39.049 2.146 ( -0.056 0.000 -3.635) 3.636 2.529 ( 19.152 0.000 -19.188) 27.111 3.273 ( -15.656 -0.000 3.950) 16.146 3.696 ( -1.656 -0.000 0.081) 1.658 3.958 ( 13.884 0.000 5.115) 14.796 5.731 ( -4.606 -0.000 -4.568) 6.487 10.456 ( -2.404 -0.000 0.331) 2.427 10.770 ( 6.959 0.000 1.175) 7.058 11.807 ( 52.581 0.000 -33.411) 62.298 14.226 ( -27.108 -0.000 10.387) 29.030 14.367 ( -5.229 -0.000 0.019) 5.229 14.907 ( -27.058 -0.000 33.000) 42.675 ======================= Grid point 103 (45/126) ======================= q-point: ( 0.08 0.42 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 326 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.416 ( -3.106 -0.000 2.790) 4.176 1.957 ( 17.075 0.000 9.923) 19.750 2.531 ( 15.237 0.000 -2.238) 15.400 2.681 ( -2.818 0.000 -9.897) 10.291 2.915 ( 9.519 0.000 1.867) 9.701 2.980 ( 2.958 0.000 -5.161) 5.949 3.446 ( -6.591 -0.000 0.446) 6.606 5.331 ( 14.027 0.000 10.841) 17.728 5.553 ( 8.072 0.000 -4.839) 9.411 10.430 ( 4.771 0.000 1.462) 4.990 11.697 ( -25.379 -0.000 9.182) 26.988 11.755 ( 21.851 0.000 0.779) 21.865 13.605 ( -18.608 -0.000 0.346) 18.611 14.080 ( 16.878 0.000 -15.284) 22.770 14.876 ( -3.201 -0.000 -0.668) 3.270 ======================= Grid point 104 (46/126) ======================= q-point: ( 0.08 -0.33 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.330 ( 1.717 0.000 -0.748) 1.873 2.214 ( -18.650 -0.000 -3.148) 18.914 2.699 ( 3.481 0.000 1.675) 3.863 2.854 ( -12.990 -0.000 0.890) 13.021 2.893 ( 5.236 0.000 -1.726) 5.514 3.224 ( -1.037 -0.000 8.010) 8.077 3.278 ( 8.754 0.000 -0.467) 8.767 5.330 ( -7.444 -0.000 -8.395) 11.220 5.842 ( -9.705 -0.000 3.163) 10.207 10.570 ( -11.197 -0.000 -0.700) 11.218 11.158 ( 16.843 0.000 -2.649) 17.050 12.222 ( -23.876 -0.000 -0.255) 23.877 13.182 ( 21.475 0.000 -0.181) 21.476 14.556 ( -8.025 -0.000 6.882) 10.572 14.762 ( 8.627 0.000 -0.620) 8.650 ======================= Grid point 110 (47/126) ======================= q-point: ( 0.08 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.506 ( 17.660 10.022 8.116) 21.867 1.852 ( 9.938 17.784 2.759) 20.558 2.270 ( 7.537 6.154 -1.308) 9.818 2.544 ( 14.302 -3.565 0.874) 14.765 2.811 ( -3.007 -2.166 -0.141) 3.709 3.339 ( 6.035 9.703 -12.466) 16.911 3.968 ( -5.657 10.361 8.880) 14.772 4.802 ( 19.617 6.271 2.400) 20.735 5.626 ( 3.071 3.338 -3.006) 5.441 10.193 ( -2.547 -8.070 1.236) 8.552 10.639 ( 7.957 -14.942 -0.390) 16.933 11.649 ( -20.313 -15.275 9.187) 27.025 13.162 ( -21.429 -26.015 0.388) 33.707 14.863 ( 17.284 24.775 -11.168) 32.207 15.432 ( 6.761 15.076 -0.699) 16.537 ======================= Grid point 111 (48/126) ======================= q-point: ( 0.08 -0.58 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 302 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.818 ( 0.000 18.365 0.000) 18.365 2.570 ( 0.000 5.176 0.000) 5.176 2.646 ( 0.000 0.561 0.000) 0.561 2.804 ( -0.000 2.083 -0.000) 2.083 2.991 ( 0.000 -1.944 0.000) 1.944 3.448 ( -0.000 13.042 0.000) 13.042 3.555 ( 0.000 13.025 0.000) 13.025 5.619 ( 0.000 5.452 0.000) 5.452 5.861 ( 0.000 -1.429 0.000) 1.429 10.549 ( -0.000 -13.471 0.000) 13.471 10.596 ( 0.000 -13.249 0.000) 13.249 11.693 ( 0.000 -33.863 0.000) 33.863 11.708 ( -0.000 -33.495 0.000) 33.495 15.392 ( 0.000 24.201 -0.000) 24.201 15.399 ( -0.000 24.049 0.000) 24.049 ======================= Grid point 114 (49/126) ======================= q-point: ( 0.08 -0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.257 ( 4.535 23.004 -0.000) 23.447 1.463 ( 14.770 7.343 0.000) 16.495 2.265 ( -3.163 13.239 -0.000) 13.611 2.584 ( -0.286 18.627 -0.000) 18.629 2.842 ( -1.394 -3.040 0.000) 3.344 3.310 ( 9.225 4.296 0.000) 10.176 3.656 ( 8.434 -5.153 0.000) 9.884 4.662 ( 2.768 19.112 -0.000) 19.311 5.609 ( 1.284 0.500 0.000) 1.378 10.307 ( -4.074 -0.901 -0.000) 4.173 11.045 ( -20.718 16.607 -0.000) 26.552 11.779 ( -7.535 -18.797 0.000) 20.251 13.667 ( -21.949 -16.467 -0.000) 27.440 14.479 ( 22.496 14.097 0.000) 26.548 15.084 ( 16.924 4.939 0.000) 17.629 ======================= Grid point 115 (50/126) ======================= q-point: ( 0.08 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.108 ( 15.218 13.393 1.291) 20.313 2.297 ( 0.233 16.113 2.390) 16.291 2.657 ( 14.157 4.778 -0.517) 14.951 2.683 ( 6.112 -0.988 -1.015) 6.274 2.744 ( 1.536 -0.998 1.905) 2.643 3.595 ( 2.682 7.814 -6.687) 10.629 4.001 ( -5.472 4.891 8.310) 11.087 5.339 ( 14.484 10.492 0.756) 17.900 5.824 ( 5.029 4.899 -2.951) 7.616 9.940 ( 0.009 -12.808 0.709) 12.827 10.488 ( 5.355 -13.147 0.470) 14.204 10.890 ( -18.802 -18.489 3.523) 26.604 12.062 ( -26.534 -30.147 0.125) 40.161 15.642 ( 12.166 19.782 -6.821) 24.204 15.849 ( 4.378 13.483 -1.264) 14.232 ======================= Grid point 116 (51/126) ======================= q-point: ( 0.08 -0.58 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.197 ( 0.261 16.304 0.802) 16.326 2.521 ( -8.245 4.852 -2.382) 9.859 2.685 ( -2.395 2.230 0.772) 3.363 2.868 ( -5.057 6.931 1.440) 8.700 2.914 ( -5.753 0.850 -3.333) 6.703 3.581 ( -5.214 9.433 2.725) 11.117 3.959 ( 9.638 9.122 -3.751) 13.791 5.641 ( -10.136 5.586 -2.763) 11.898 5.833 ( -2.748 4.081 4.043) 6.368 10.030 ( -7.124 -16.442 -0.531) 17.927 10.566 ( 17.791 -18.827 -2.223) 25.998 10.694 ( -13.144 -21.763 -0.686) 25.433 11.523 ( 25.132 -31.373 0.135) 40.199 15.715 ( -8.939 20.646 6.468) 23.410 15.880 ( -0.764 16.743 -0.093) 16.761 ======================= Grid point 118 (52/126) ======================= q-point: ( 0.08 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.855 ( 8.576 21.091 -0.000) 22.768 1.884 ( 19.529 -1.435 0.000) 19.582 2.583 ( 2.066 17.262 -0.000) 17.386 2.751 ( -1.288 -2.815 0.000) 3.096 2.776 ( -4.453 8.255 -0.000) 9.379 3.534 ( 8.432 -1.054 0.000) 8.498 3.733 ( 9.450 -5.900 0.000) 11.140 5.125 ( 7.603 14.908 -0.000) 16.734 5.761 ( 3.999 6.619 -0.000) 7.733 10.181 ( -10.224 2.916 -0.000) 10.631 10.885 ( -24.882 15.033 -0.000) 29.071 11.184 ( -13.571 -17.439 0.000) 22.097 12.693 ( -30.557 -23.361 -0.000) 38.464 15.251 ( 24.883 10.391 0.000) 26.966 15.525 ( 18.666 1.001 0.000) 18.693 ======================= Grid point 119 (53/126) ======================= q-point: ( 0.08 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.520 ( -0.506 12.038 -1.019) 12.092 2.574 ( 1.080 1.419 0.129) 1.788 2.744 ( 6.303 0.186 -1.580) 6.501 2.892 ( 8.620 9.783 3.615) 13.531 3.054 ( 7.885 6.689 1.075) 10.396 3.802 ( 1.881 4.917 -4.067) 6.653 3.989 ( -2.598 4.236 5.127) 7.140 5.797 ( 8.370 9.973 -0.720) 13.040 5.962 ( 0.329 2.645 -1.155) 2.905 9.717 ( 4.200 -11.868 0.021) 12.589 10.143 ( -15.317 -17.759 1.114) 23.478 10.309 ( 4.344 -13.618 1.148) 14.340 10.930 ( -22.777 -26.198 -0.404) 34.717 16.156 ( 1.638 10.384 0.188) 10.514 16.169 ( 5.671 12.702 -3.601) 14.369 ======================= Grid point 120 (54/126) ======================= q-point: ( 0.08 -0.58 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.378 ( -9.849 9.849 0.280) 13.932 2.566 ( -5.128 5.128 -0.832) 7.300 2.605 ( -0.440 0.440 1.634) 1.748 2.848 ( -5.199 5.199 -5.361) 9.099 2.880 ( -11.730 11.730 -1.355) 16.644 3.630 ( -5.461 5.461 4.512) 8.944 4.181 ( 2.845 -2.845 -6.823) 7.921 5.561 ( -11.315 11.315 1.119) 16.041 5.861 ( -4.925 4.925 3.155) 7.647 9.740 ( 6.222 -6.222 -0.379) 8.807 10.340 ( 3.945 -3.945 -1.611) 5.807 10.553 ( 20.077 -20.077 -3.065) 28.559 11.457 ( 28.037 -28.037 0.166) 39.651 15.842 ( -14.389 14.389 7.694) 21.755 16.047 ( -8.505 8.505 1.109) 12.079 ======================= Grid point 122 (55/126) ======================= q-point: ( 0.08 -0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.223 ( 17.171 -2.311 0.000) 17.326 2.453 ( 10.213 14.830 -0.000) 18.006 2.689 ( 1.533 -0.956 0.000) 1.806 2.812 ( -1.833 2.730 -0.000) 3.289 2.964 ( 2.406 11.925 -0.000) 12.165 3.708 ( 10.164 1.432 0.000) 10.264 3.785 ( 7.055 -6.017 0.000) 9.272 5.573 ( 10.830 9.082 0.000) 14.134 5.931 ( 2.065 1.917 0.000) 2.818 10.017 ( -15.688 7.936 -0.000) 17.581 10.510 ( -18.033 -15.226 -0.000) 23.601 10.677 ( -23.162 13.414 -0.000) 26.766 11.526 ( -30.811 -24.758 -0.000) 39.526 15.877 ( 19.429 4.956 0.000) 20.051 15.878 ( 16.459 -2.308 0.000) 16.620 ======================= Grid point 123 (56/126) ======================= q-point: ( 0.08 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.558 ( -0.442 -0.538 0.522) 0.870 2.698 ( -0.847 6.219 0.895) 6.340 2.794 ( -0.206 0.064 -0.411) 0.464 3.237 ( -0.009 5.226 1.679) 5.489 3.367 ( 7.847 11.861 -1.656) 14.318 3.733 ( -6.285 -4.326 -1.083) 7.706 4.126 ( 2.295 3.952 0.271) 4.579 5.974 ( -2.906 2.345 1.887) 4.184 6.066 ( 1.357 5.514 -1.790) 5.954 9.620 ( -6.192 -7.861 0.201) 10.009 9.632 ( 6.696 -8.406 -0.180) 10.749 10.141 ( 7.513 -12.881 0.941) 14.942 10.188 ( -6.665 -12.853 -0.936) 14.509 16.320 ( -2.169 6.203 2.088) 6.895 16.425 ( -0.139 6.229 -2.084) 6.570 ======================= Grid point 126 (57/126) ======================= q-point: ( 0.08 -0.08 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.495 ( 12.382 -1.322 0.000) 12.453 2.571 ( -1.147 -0.864 -0.000) 1.436 2.803 ( -0.425 -1.525 0.000) 1.583 3.070 ( 15.774 8.055 0.000) 17.712 3.158 ( 3.119 1.998 0.000) 3.704 3.750 ( 2.502 -7.647 0.000) 8.046 4.003 ( 7.726 6.602 0.000) 10.163 5.913 ( 9.899 2.163 0.000) 10.133 5.920 ( 1.394 -5.156 0.000) 5.341 9.868 ( -15.846 -10.410 -0.000) 18.959 9.893 ( -15.962 12.195 -0.000) 20.087 10.498 ( -21.998 15.015 -0.000) 26.634 10.553 ( -20.878 -13.571 -0.000) 24.901 16.103 ( 12.714 -5.268 0.000) 13.763 16.252 ( 12.570 -0.733 0.000) 12.591 ======================= Grid point 130 (58/126) ======================= q-point: ( 0.08 -0.33 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.471 ( 13.596 0.505 -0.041) 13.606 2.490 ( 1.271 5.171 0.575) 5.356 2.653 ( -0.829 -1.803 -0.250) 2.001 2.742 ( 0.303 -5.330 -3.445) 6.353 3.099 ( -1.237 3.907 3.870) 5.636 3.194 ( 10.584 -5.326 0.192) 11.850 3.306 ( 9.294 0.978 0.995) 9.398 5.464 ( 3.060 2.872 -5.103) 6.607 5.947 ( -1.745 0.330 3.444) 3.875 10.765 ( -6.864 -7.289 0.143) 10.013 10.801 ( -6.874 11.016 -0.226) 12.987 12.367 ( -28.913 -22.347 -0.207) 36.543 12.379 ( -28.396 22.399 0.162) 36.167 14.820 ( 23.184 -12.070 -2.805) 26.288 14.963 ( 21.956 4.715 2.888) 22.641 ======================= Grid point 131 (59/126) ======================= q-point: ( 0.08 0.92 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.546 ( -0.017 0.017 -0.000) 0.024 2.642 ( 4.386 -4.386 0.000) 6.202 2.752 ( 2.848 -2.848 0.000) 4.027 3.207 ( 2.649 -2.649 0.000) 3.747 3.414 ( 9.372 -9.372 0.000) 13.254 3.611 ( 1.055 -1.055 0.000) 1.492 4.176 ( -1.693 1.693 -0.000) 2.394 5.861 ( 5.308 -5.308 0.000) 7.506 6.043 ( 4.892 -4.892 0.000) 6.919 9.564 ( -2.066 2.066 -0.000) 2.922 9.857 ( -14.106 14.106 -0.000) 19.949 10.191 ( -5.105 5.105 -0.000) 7.220 10.419 ( -19.426 19.426 -0.000) 27.472 16.181 ( 8.694 -8.694 0.000) 12.295 16.373 ( 6.382 -6.382 0.000) 9.025 ======================= Grid point 135 (60/126) ======================= q-point: ( 0.08 0.67 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.835 ( 17.249 1.844 -0.040) 17.347 2.499 ( 4.473 -10.750 4.635) 12.532 2.568 ( 4.450 -3.613 -3.487) 6.710 2.710 ( 0.992 -3.163 -3.227) 4.627 3.031 ( -2.312 -4.368 4.325) 6.567 3.318 ( 11.967 -5.508 -1.266) 13.234 3.737 ( 15.142 11.124 0.667) 18.801 5.571 ( 5.637 -2.029 -2.000) 6.317 5.771 ( -3.031 -11.185 2.014) 11.762 10.353 ( -12.291 -7.689 0.701) 14.515 10.968 ( -15.017 21.562 2.113) 26.361 11.239 ( -30.195 -20.184 -0.343) 36.321 12.207 ( -33.697 24.703 0.186) 41.783 15.093 ( 27.043 -13.878 -5.304) 30.855 15.483 ( 21.171 -0.155 0.086) 21.172 ======================= Grid point 139 (61/126) ======================= q-point: ( 0.08 0.67 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.167 ( 12.489 -3.120 1.247) 12.933 2.432 ( 8.329 -5.903 3.534) 10.803 2.585 ( 2.006 -3.404 -3.697) 5.411 2.636 ( 9.079 -12.276 -0.368) 15.273 2.868 ( 1.075 -7.923 3.253) 8.632 3.421 ( 8.316 -5.538 -2.001) 10.189 4.261 ( 8.304 11.372 3.728) 14.566 5.385 ( 3.083 -18.207 1.146) 18.502 5.664 ( 6.735 -5.214 -3.538) 9.223 9.973 ( -14.142 0.532 0.642) 14.166 10.513 ( -10.889 -5.690 0.526) 12.298 11.066 ( -21.954 24.399 3.517) 33.010 12.068 ( -30.696 27.031 0.129) 40.901 15.300 ( 23.021 -17.397 -6.930) 29.676 15.782 ( 13.995 -6.637 -1.364) 15.549 ======================= Grid point 142 (62/126) ======================= q-point: ( 0.08 0.42 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.546 ( 8.011 -5.524 7.253) 12.137 1.676 ( 6.955 -12.926 12.748) 19.441 2.176 ( -1.699 -12.129 -3.891) 12.851 2.618 ( 1.331 -17.154 2.241) 17.351 2.763 ( 1.087 0.793 -12.766) 12.837 2.947 ( 4.980 -5.930 -1.987) 7.994 3.747 ( 15.830 6.297 1.349) 17.090 4.896 ( -2.021 -23.158 7.551) 24.441 5.501 ( 1.269 -0.795 -4.620) 4.856 10.345 ( -3.711 0.529 1.486) 4.032 11.043 ( -22.228 -16.308 -0.038) 27.568 12.170 ( -8.638 27.178 15.847) 32.625 13.675 ( -20.840 15.593 0.193) 26.029 14.021 ( 24.334 -17.953 -18.168) 35.277 15.102 ( 14.371 -1.337 -0.353) 14.437 ======================= Grid point 146 (63/126) ======================= q-point: ( 0.08 0.42 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.489 ( 7.946 -7.946 16.160) 19.683 1.625 ( 15.322 -15.322 5.219) 22.288 2.205 ( 4.063 -4.063 -2.579) 6.299 2.297 ( 8.928 -8.928 6.163) 14.049 2.785 ( 3.270 -3.270 -15.212) 15.900 2.939 ( 5.988 -5.988 -1.195) 8.552 4.217 ( 3.994 -3.994 7.937) 9.741 4.410 ( 14.156 -14.156 -0.694) 20.032 5.515 ( 0.322 -0.322 -4.918) 4.939 10.307 ( -4.583 4.583 1.590) 6.673 10.569 ( -3.063 3.063 -0.416) 4.352 12.380 ( -19.583 19.583 19.117) 33.652 13.595 ( -19.562 19.562 0.512) 27.670 14.123 ( 22.310 -22.310 -19.310) 36.992 15.254 ( 8.553 -8.553 -0.157) 12.097 ======================= Grid point 152 (64/126) ======================= q-point: ( 0.12 -0.12 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.214 ( -24.039 -0.000 -0.000) 24.039 1.293 ( -6.979 -0.000 -0.000) 6.979 2.333 ( -9.797 -0.000 -0.000) 9.797 2.564 ( -25.429 -0.000 -0.000) 25.429 2.858 ( 3.246 0.000 0.000) 3.246 3.202 ( -4.503 -0.000 -0.000) 4.503 3.557 ( 5.011 0.000 0.000) 5.011 4.637 ( -18.973 -0.000 -0.000) 18.973 5.597 ( 0.634 0.000 0.000) 0.634 10.350 ( 0.423 0.000 0.000) 0.423 11.307 ( -18.733 -0.000 -0.000) 18.733 11.858 ( 19.262 0.000 0.000) 19.262 13.944 ( 14.800 0.000 0.000) 14.800 14.205 ( -14.090 -0.000 -0.000) 14.090 14.859 ( -4.301 -0.000 -0.000) 4.301 ======================= Grid point 153 (65/126) ======================= q-point: ( 0.12 0.12 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.358 ( -0.000 -0.000 17.846) 17.846 0.358 ( -0.000 -0.000 17.846) 17.846 0.785 ( -0.000 -0.000 39.410) 39.410 2.148 ( 0.000 0.000 -3.550) 3.550 2.148 ( 0.000 0.000 -3.550) 3.550 3.671 ( 0.000 0.000 -4.888) 4.888 3.713 ( -0.000 -0.000 0.064) 0.064 3.713 ( -0.000 -0.000 0.064) 0.064 5.801 ( 0.000 0.000 -3.192) 3.192 10.483 ( -0.000 -0.000 0.225) 0.225 10.697 ( -0.000 -0.000 1.219) 1.219 10.697 ( -0.000 -0.000 1.219) 1.219 14.421 ( 0.000 0.000 -0.019) 0.019 14.421 ( 0.000 0.000 -0.019) 0.019 15.886 ( -0.000 -0.000 0.149) 0.149 ======================= Grid point 154 (66/126) ======================= q-point: ( 0.12 0.38 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.436 ( 2.602 -0.000 6.254) 6.774 1.621 ( 14.844 0.000 15.596) 21.531 2.230 ( 12.581 0.000 -4.727) 13.440 2.551 ( 20.040 0.000 -3.032) 20.268 2.757 ( 3.513 0.000 -11.089) 11.632 2.915 ( 0.618 0.000 0.685) 0.923 3.564 ( -4.840 -0.000 0.296) 4.849 4.919 ( 23.006 0.000 8.581) 24.554 5.489 ( -0.088 0.000 -4.638) 4.638 10.383 ( 0.039 -0.000 1.313) 1.314 11.336 ( 18.306 0.000 1.168) 18.343 12.242 ( -24.166 -0.000 15.666) 28.799 13.710 ( 16.101 0.000 -19.607) 25.371 13.951 ( -14.670 -0.000 0.293) 14.673 14.914 ( -0.913 -0.000 0.758) 1.186 ======================= Grid point 155 (67/126) ======================= q-point: ( 0.12 -0.38 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.318 ( -0.836 -0.000 0.005) 0.836 2.485 ( -4.247 -0.000 1.808) 4.616 2.663 ( 2.280 0.000 -0.237) 2.293 2.747 ( 2.793 0.000 -4.613) 5.392 3.067 ( 8.691 0.000 -0.148) 8.693 3.105 ( -8.231 -0.000 0.144) 8.232 3.209 ( 2.435 -0.000 5.304) 5.836 5.433 ( -2.772 -0.000 -5.414) 6.083 5.967 ( -1.140 -0.000 3.530) 3.709 10.836 ( 9.074 0.000 -0.067) 9.075 10.873 ( -12.946 -0.000 -0.035) 12.946 12.718 ( 13.692 0.000 0.002) 13.692 12.718 ( -14.234 -0.000 -0.002) 14.234 14.531 ( 13.394 0.000 -3.209) 13.773 14.693 ( -5.363 -0.000 3.255) 6.274 ======================= Grid point 165 (68/126) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.774 ( 15.358 15.358 5.337) 22.366 2.193 ( 13.434 13.434 1.459) 19.054 2.454 ( 7.056 7.056 -0.828) 10.013 2.499 ( 4.273 4.273 1.261) 6.173 2.768 ( -1.917 -1.917 -0.156) 2.716 3.507 ( 6.151 6.151 -9.699) 13.029 4.070 ( -0.257 -0.257 11.019) 11.025 5.026 ( 14.462 14.462 -0.321) 20.455 5.715 ( 5.082 5.082 -3.019) 7.796 10.019 ( -7.224 -7.224 0.985) 10.264 10.461 ( -2.978 -2.978 0.101) 4.212 11.287 ( -18.977 -18.977 6.181) 27.539 12.614 ( -26.637 -26.637 0.298) 37.672 15.320 ( 18.905 18.905 -8.966) 28.199 15.697 ( 10.222 10.222 -1.508) 14.535 ======================= Grid point 166 (69/126) ======================= q-point: ( 0.12 -0.62 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.190 ( 0.000 16.931 0.000) 16.931 2.597 ( 0.000 -0.833 0.000) 0.833 2.750 ( 0.000 5.893 0.000) 5.893 2.886 ( -0.000 5.944 -0.000) 5.944 2.987 ( 0.000 3.074 0.000) 3.074 3.683 ( -0.000 8.635 0.000) 8.635 3.809 ( 0.000 11.086 0.000) 11.086 5.754 ( 0.000 7.244 0.000) 7.244 5.857 ( 0.000 1.478 0.000) 1.478 10.221 ( -0.000 -17.449 0.000) 17.449 10.265 ( 0.000 -18.077 0.000) 18.077 11.037 ( 0.000 -28.552 0.000) 28.552 11.053 ( -0.000 -28.829 0.000) 28.829 15.846 ( -0.000 19.143 0.000) 19.143 15.850 ( 0.000 19.040 0.000) 19.040 ======================= Grid point 169 (70/126) ======================= q-point: ( 0.12 -0.12 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.514 ( 14.663 -0.775 0.000) 14.683 1.740 ( 2.804 23.068 -0.000) 23.238 2.573 ( -0.655 15.573 -0.000) 15.587 2.776 ( -0.990 -3.325 0.000) 3.469 2.857 ( -3.002 7.125 -0.000) 7.731 3.368 ( 6.813 0.906 0.000) 6.873 3.533 ( 8.544 -6.708 0.000) 10.863 5.018 ( 3.017 14.822 -0.000) 15.126 5.697 ( 2.101 7.681 -0.000) 7.963 10.340 ( -5.098 4.382 -0.000) 6.723 11.401 ( -7.107 -17.541 0.000) 18.926 11.436 ( -24.915 20.766 -0.000) 32.434 13.289 ( -25.172 -19.953 -0.000) 32.121 14.734 ( 22.713 10.195 0.000) 24.897 15.121 ( 18.801 -1.583 0.000) 18.867 ======================= Grid point 170 (71/126) ======================= q-point: ( 0.12 0.12 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.392 ( 12.657 12.657 -0.889) 17.921 2.552 ( 5.191 5.191 0.601) 7.366 2.628 ( 1.575 1.575 -0.777) 2.360 2.756 ( 3.278 3.278 3.751) 5.963 2.856 ( 10.248 10.248 0.972) 14.526 3.728 ( 4.987 4.987 -5.483) 8.933 4.036 ( -0.970 -0.970 7.457) 7.582 5.581 ( 11.890 11.890 -0.792) 16.834 5.916 ( 3.682 3.682 -2.182) 5.646 9.733 ( -5.866 -5.866 0.295) 8.301 10.312 ( -4.330 -4.330 1.115) 6.224 10.498 ( -18.602 -18.602 2.187) 26.398 11.460 ( -27.725 -27.725 -0.118) 39.209 15.977 ( 12.610 12.610 -5.409) 18.636 16.066 ( 7.434 7.434 -0.777) 10.541 ======================= Grid point 171 (72/126) ======================= q-point: ( 0.12 -0.62 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.494 ( -1.516 11.577 1.410) 11.761 2.574 ( -0.207 1.555 0.255) 1.590 2.722 ( -6.431 0.504 0.632) 6.481 2.975 ( -5.855 7.125 -4.760) 10.378 3.083 ( -6.766 10.739 -1.757) 12.813 3.723 ( -3.958 3.995 4.112) 6.966 4.083 ( 5.566 3.205 -4.247) 7.700 5.780 ( -8.966 7.591 0.911) 11.783 5.933 ( -1.631 4.966 1.542) 5.449 9.717 ( -3.866 -12.138 -0.018) 12.739 10.171 ( 16.418 -18.375 -1.533) 24.689 10.337 ( -4.062 -13.152 -1.632) 13.862 10.920 ( 23.168 -26.522 0.571) 35.221 16.072 ( -7.974 13.779 5.442) 16.824 16.168 ( -3.161 10.912 -0.619) 11.378 ======================= Grid point 173 (73/126) ======================= q-point: ( 0.12 -0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.840 ( 18.997 -2.033 0.000) 19.106 2.265 ( 6.613 17.854 -0.000) 19.039 2.690 ( -0.699 -3.082 0.000) 3.161 2.829 ( 0.043 1.341 -0.000) 1.341 2.948 ( -0.260 12.260 -0.000) 12.263 3.497 ( 9.393 -1.407 0.000) 9.498 3.596 ( 10.719 -7.228 0.000) 12.928 5.380 ( 7.453 9.468 -0.000) 12.050 5.896 ( 1.217 5.342 -0.000) 5.479 10.311 ( -11.914 9.705 -0.000) 15.366 10.843 ( -13.581 -15.226 0.000) 20.403 11.252 ( -31.332 20.062 -0.000) 37.204 12.195 ( -33.111 -24.437 -0.000) 41.152 15.413 ( 24.783 5.369 0.000) 25.358 15.479 ( 21.651 -5.343 0.000) 22.300 ======================= Grid point 174 (74/126) ======================= q-point: ( 0.12 0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.569 ( -0.522 -0.522 0.119) 0.748 2.704 ( 2.348 2.348 1.019) 3.474 2.743 ( 2.949 2.949 -1.613) 4.471 3.141 ( 12.218 12.218 -0.179) 17.280 3.184 ( 5.307 5.307 3.623) 8.335 3.829 ( -2.181 -2.181 -3.462) 4.637 4.066 ( 3.395 3.395 2.605) 5.462 5.978 ( 6.888 6.888 -1.858) 9.916 5.998 ( 0.528 0.528 0.647) 0.988 9.571 ( -1.834 -1.834 -0.112) 2.596 9.822 ( -12.762 -12.762 0.604) 18.059 10.116 ( -4.610 -4.610 1.243) 6.637 10.457 ( -18.732 -18.732 -0.643) 26.499 16.303 ( 3.907 3.907 1.146) 5.643 16.364 ( 6.090 6.090 -3.003) 9.121 ======================= Grid point 177 (75/126) ======================= q-point: ( 0.12 -0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.188 ( 16.906 -0.990 0.000) 16.935 2.597 ( -1.356 -0.459 -0.000) 1.432 2.765 ( 12.918 7.043 0.000) 14.713 2.798 ( 1.218 -3.922 0.000) 4.107 3.111 ( 0.884 1.787 -0.000) 1.994 3.644 ( 7.658 -7.315 0.000) 10.591 3.801 ( 11.629 8.207 0.000) 14.233 5.699 ( 10.125 3.102 0.000) 10.589 5.910 ( -0.543 -4.495 0.000) 4.528 10.232 ( -17.899 -11.447 -0.000) 21.246 10.254 ( -17.622 14.715 -0.000) 22.957 11.034 ( -29.624 20.781 -0.000) 36.186 11.056 ( -27.722 -20.104 -0.000) 34.244 15.771 ( 19.350 -7.924 0.000) 20.910 15.926 ( 18.794 -0.028 0.000) 18.794 ======================= Grid point 178 (76/126) ======================= q-point: ( 0.12 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.552 ( -0.000 -0.000 0.606) 0.606 2.752 ( -0.000 -0.000 1.437) 1.437 2.805 ( -0.000 -0.000 -0.791) 0.791 3.293 ( -0.000 -0.000 4.989) 4.989 3.560 ( -0.000 -0.000 -5.638) 5.638 3.619 ( -0.000 -0.000 -0.867) 0.867 4.167 ( -0.000 -0.000 0.385) 0.385 6.000 ( -0.000 -0.000 2.677) 2.677 6.125 ( -0.000 -0.000 -2.342) 2.342 9.541 ( -0.000 -0.000 0.136) 0.136 9.548 ( -0.000 -0.000 -0.116) 0.116 10.001 ( -0.000 -0.000 0.921) 0.921 10.047 ( -0.000 -0.000 -0.917) 0.917 16.384 ( -0.000 -0.000 2.099) 2.099 16.489 ( -0.000 -0.000 -2.087) 2.087 ======================= Grid point 183 (77/126) ======================= q-point: (-0.88 -0.13 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.470 ( 11.686 -1.465 0.000) 11.777 2.553 ( -0.585 -0.768 0.000) 0.966 2.716 ( 1.311 -6.283 0.000) 6.419 3.122 ( 15.894 -4.274 0.000) 16.459 3.125 ( 4.462 -4.605 0.000) 6.412 3.601 ( 2.020 -5.488 0.000) 5.848 4.171 ( 2.920 9.007 -0.000) 9.468 5.760 ( 3.706 -10.039 0.000) 10.701 5.897 ( 8.703 -3.558 0.000) 9.402 9.718 ( -12.519 -3.434 -0.000) 12.982 10.208 ( -19.211 18.004 -0.000) 26.328 10.378 ( -12.515 -3.644 -0.000) 13.035 10.906 ( -26.980 23.724 -0.000) 35.927 15.936 ( 15.089 -10.914 0.000) 18.622 16.184 ( 11.861 -5.696 0.000) 13.157 ======================= Grid point 187 (78/126) ======================= q-point: ( 0.12 0.62 -0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.511 ( 12.732 3.240 0.476) 13.146 2.418 ( 2.527 -10.845 4.703) 12.088 2.523 ( 0.227 -5.167 -4.639) 6.948 2.731 ( -2.638 -3.540 -2.896) 5.280 3.042 ( 8.622 -2.991 0.949) 9.176 3.103 ( 0.985 -5.473 1.585) 5.782 3.440 ( 12.026 8.754 0.317) 14.879 5.483 ( 2.805 -0.824 -3.299) 4.408 5.838 ( -2.757 -10.911 4.129) 11.988 10.540 ( -5.901 -8.916 0.618) 10.710 11.210 ( -8.025 23.200 2.621) 24.689 11.882 ( -28.769 -22.917 -0.300) 36.782 12.862 ( -27.386 22.721 0.261) 35.585 14.527 ( 25.424 -16.182 -6.207) 30.769 15.039 ( 20.029 2.783 0.321) 20.224 ======================= Grid point 192 (79/126) ======================= q-point: ( 0.12 0.62 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.880 ( 14.715 1.909 1.029) 14.874 2.264 ( 6.821 -10.769 6.850) 14.472 2.420 ( 6.240 -11.524 -3.168) 13.482 2.620 ( -0.315 -3.523 -4.410) 5.653 2.891 ( -2.495 -8.963 2.710) 9.691 3.214 ( 11.109 -5.407 -1.487) 12.444 3.971 ( 17.761 11.105 1.534) 21.003 5.402 ( -3.201 -18.393 4.480) 19.200 5.545 ( 4.354 -5.589 -4.270) 8.272 10.250 ( -10.768 -2.255 1.141) 11.061 10.865 ( -23.623 -15.262 -0.350) 28.126 11.483 ( -17.598 27.812 4.990) 33.288 12.712 ( -30.936 23.759 0.332) 39.008 14.756 ( 29.033 -18.855 -8.331) 35.607 15.453 ( 17.564 -2.804 -1.345) 17.837 ======================= Grid point 196 (80/126) ======================= q-point: ( 0.12 0.62 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.040 ( 7.894 -7.894 5.924) 12.638 2.285 ( 12.182 -12.182 2.726) 17.442 2.393 ( 7.788 -7.788 -2.140) 11.219 2.537 ( 1.479 -1.479 -1.926) 2.844 2.728 ( 4.362 -4.362 0.154) 6.171 3.274 ( 8.833 -8.833 -1.727) 12.610 4.424 ( -1.148 1.148 5.333) 5.575 5.010 ( 14.472 -14.472 -0.326) 20.469 5.552 ( 5.142 -5.142 -3.529) 8.083 10.066 ( -8.061 8.061 0.892) 11.435 10.468 ( -1.599 1.599 0.195) 2.270 11.598 ( -26.295 26.295 6.321) 37.720 12.629 ( -26.957 26.957 0.296) 38.124 14.872 ( 24.097 -24.097 -9.179) 35.293 15.609 ( 10.051 -10.051 -1.907) 14.342 ======================= Grid point 199 (81/126) ======================= q-point: ( 0.12 0.38 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.354 ( 7.942 -13.487 10.743) 18.984 1.382 ( 4.814 -13.500 15.595) 21.181 2.026 ( 5.450 -5.439 2.024) 7.962 2.223 ( 5.688 -17.587 2.723) 18.683 2.619 ( 6.886 -12.657 -16.589) 21.973 2.961 ( -4.044 5.838 -0.904) 7.159 3.863 ( 18.147 4.858 1.228) 18.826 4.403 ( -2.923 -23.547 4.265) 24.108 5.522 ( -0.624 2.462 -5.416) 5.982 10.384 ( -2.666 2.731 1.031) 3.953 10.771 ( -15.214 -9.352 0.370) 17.862 12.522 ( 8.213 -3.446 11.171) 14.287 13.778 ( 6.177 6.942 -11.209) 14.560 13.998 ( -16.480 11.737 -0.114) 20.233 15.069 ( 8.653 -0.837 3.126) 9.239 ======================= Grid point 205 (82/126) ======================= q-point: ( 0.17 -0.17 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.348 ( 0.415 0.000 0.000) 0.415 1.716 ( -23.894 -0.000 -0.000) 23.894 2.585 ( -13.560 -0.000 -0.000) 13.560 2.787 ( 3.563 0.000 0.000) 3.563 2.889 ( -6.278 -0.000 -0.000) 6.278 3.290 ( -3.331 -0.000 -0.000) 3.331 3.434 ( 6.795 0.000 0.000) 6.795 4.988 ( -14.566 -0.000 -0.000) 14.566 5.675 ( -7.999 -0.000 -0.000) 7.999 10.393 ( -4.910 -0.000 -0.000) 4.910 11.475 ( 17.635 0.000 0.000) 17.635 11.736 ( -22.352 -0.000 -0.000) 22.352 13.596 ( 18.594 0.000 0.000) 18.594 14.460 ( -10.244 -0.000 -0.000) 10.244 14.880 ( 2.522 0.000 0.000) 2.522 ======================= Grid point 207 (83/126) ======================= q-point: ( 0.17 0.33 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 326 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.255 ( 14.781 0.000 10.044) 17.870 1.344 ( 12.807 0.000 18.331) 22.362 2.047 ( 25.914 0.000 9.315) 27.537 2.063 ( 3.374 0.000 -6.871) 7.655 2.560 ( 13.683 0.000 -13.011) 18.882 3.020 ( -8.830 -0.000 -2.112) 9.079 3.648 ( -3.217 -0.000 0.179) 3.222 4.436 ( 22.769 0.000 4.759) 23.261 5.530 ( -3.602 -0.000 -5.584) 6.645 10.413 ( -2.420 -0.000 0.855) 2.567 11.008 ( 13.146 0.000 1.470) 13.228 12.315 ( 25.291 0.000 -0.858) 25.306 13.747 ( -25.134 -0.000 -2.609) 25.269 14.209 ( -10.101 -0.000 0.158) 10.102 14.957 ( -5.553 -0.000 6.026) 8.195 ======================= Grid point 208 (84/126) ======================= q-point: ( 0.17 0.58 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.367 ( -3.856 -0.000 0.766) 3.932 2.394 ( 11.057 0.000 4.375) 11.891 2.530 ( 3.994 0.000 -4.724) 6.186 2.810 ( 14.003 0.000 -0.859) 14.029 2.864 ( -5.882 -0.000 -3.566) 6.878 3.125 ( 5.697 0.000 3.680) 6.782 3.300 ( -8.445 -0.000 0.409) 8.455 5.454 ( 0.500 0.000 -3.637) 3.671 5.868 ( 10.648 0.000 4.768) 11.667 10.601 ( 9.432 0.000 0.528) 9.447 11.294 ( -23.831 -0.000 2.832) 23.999 12.235 ( 23.184 0.000 0.255) 23.185 13.191 ( -21.768 -0.000 0.181) 21.768 14.211 ( 17.452 0.000 -7.028) 18.814 14.789 ( -4.026 -0.000 0.524) 4.060 ======================= Grid point 223 (85/126) ======================= q-point: ( 0.17 -0.67 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 302 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.501 ( 0.000 12.818 0.000) 12.818 2.578 ( 0.000 -0.834 0.000) 0.834 2.798 ( 0.000 -0.122 0.000) 0.122 3.047 ( 0.000 9.416 0.000) 9.416 3.146 ( 0.000 10.414 0.000) 10.414 3.780 ( 0.000 0.578 0.000) 0.578 4.005 ( 0.000 7.783 0.000) 7.783 5.904 ( 0.000 6.840 0.000) 6.840 5.924 ( -0.000 4.562 0.000) 4.562 9.869 ( -0.000 -15.384 0.000) 15.384 9.893 ( 0.000 -16.449 0.000) 16.449 10.522 ( 0.000 -21.194 0.000) 21.194 10.529 ( -0.000 -21.675 -0.000) 21.675 16.176 ( -0.000 12.644 0.000) 12.644 16.179 ( 0.000 12.674 -0.000) 12.674 ======================= Grid point 226 (86/126) ======================= q-point: ( 0.17 -0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.482 ( 14.151 -1.534 0.000) 14.234 2.188 ( 1.275 19.459 -0.000) 19.501 2.705 ( -0.602 -3.443 0.000) 3.495 2.832 ( -0.757 2.426 -0.000) 2.541 2.932 ( 2.343 7.238 -0.000) 7.608 3.353 ( 4.066 -1.842 0.000) 4.464 3.378 ( 9.114 -8.217 0.000) 12.271 5.268 ( 3.382 9.291 -0.000) 9.887 5.881 ( 0.374 8.434 -0.000) 8.442 10.499 ( -6.129 11.065 -0.000) 12.649 11.058 ( -6.979 -15.414 0.000) 16.921 11.893 ( -27.507 23.071 -0.000) 35.901 12.846 ( -27.541 -22.539 -0.000) 35.588 14.900 ( 22.505 6.000 0.000) 23.291 15.019 ( 20.978 -8.148 0.000) 22.505 ======================= Grid point 228 (87/126) ======================= q-point: ( 0.17 -0.67 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 318 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.565 ( -0.039 0.039 0.554) 0.557 2.702 ( -3.803 3.803 2.308) 5.852 2.727 ( -2.644 2.644 -1.146) 3.910 3.150 ( -8.490 8.490 -1.242) 12.071 3.277 ( -6.884 6.884 -5.361) 11.114 3.745 ( 1.301 -1.301 4.830) 5.169 4.120 ( -0.907 0.907 -2.582) 2.883 5.931 ( -6.294 6.294 2.716) 9.306 6.015 ( -2.430 2.430 -1.035) 3.588 9.569 ( 1.931 -1.931 0.169) 2.736 9.837 ( 13.325 -13.325 -0.828) 18.862 10.147 ( 4.812 -4.812 -1.753) 7.028 10.441 ( 19.019 -19.019 0.910) 26.912 16.288 ( -7.157 7.157 4.258) 10.980 16.332 ( -4.947 4.947 -1.629) 7.183 ======================= Grid point 230 (88/126) ======================= q-point: ( 0.17 -0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.815 ( 18.355 -0.204 0.000) 18.356 2.558 ( 6.285 8.396 -0.000) 10.488 2.628 ( -1.206 -1.785 0.000) 2.154 2.752 ( 2.824 -7.346 0.000) 7.870 3.123 ( -1.543 2.628 -0.000) 3.048 3.440 ( 11.570 -7.516 0.000) 13.797 3.539 ( 12.843 6.664 0.000) 14.469 5.516 ( 7.265 3.719 0.000) 8.162 5.940 ( -2.179 -1.895 -0.000) 2.887 10.561 ( -13.206 -11.842 -0.000) 17.738 10.583 ( -13.495 16.444 -0.000) 21.273 11.694 ( -33.149 -23.558 -0.000) 40.667 11.705 ( -34.176 23.439 -0.000) 41.441 15.310 ( 24.661 -10.768 0.000) 26.910 15.482 ( 23.562 1.522 0.000) 23.611 ======================= Grid point 235 (89/126) ======================= q-point: (-0.83 -0.17 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.181 ( 15.794 0.197 0.000) 15.795 2.565 ( -0.331 -1.892 0.000) 1.921 2.664 ( 4.062 -8.366 0.000) 9.301 2.815 ( 12.584 -3.523 0.000) 13.067 3.061 ( 1.034 -5.671 0.000) 5.764 3.505 ( 7.305 -5.591 0.000) 9.199 4.029 ( 10.933 12.801 -0.000) 16.834 5.706 ( 9.064 -2.160 0.000) 9.318 5.733 ( -1.289 -12.585 0.000) 12.651 10.043 ( -17.248 -6.426 -0.000) 18.406 10.621 ( -19.699 20.611 -0.000) 28.511 10.711 ( -20.186 -12.970 -0.000) 23.994 11.519 ( -31.933 25.524 -0.000) 40.880 15.553 ( 21.827 -13.030 0.000) 25.421 15.883 ( 17.049 -3.919 0.000) 17.494 ======================= Grid point 240 (90/126) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 201 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.395 ( 7.111 -7.111 0.000) 10.057 2.541 ( 0.345 -0.345 0.000) 0.488 2.587 ( 4.965 -4.965 0.000) 7.022 2.913 ( 13.859 -13.859 0.000) 19.600 2.999 ( 6.567 -6.567 0.000) 9.287 3.518 ( 3.845 -3.845 0.000) 5.438 4.332 ( -4.915 4.915 -0.000) 6.951 5.533 ( 10.502 -10.502 0.000) 14.852 5.781 ( 7.072 -7.072 0.000) 10.001 9.749 ( -6.689 6.689 -0.000) 9.459 10.381 ( -3.444 3.444 -0.000) 4.870 10.629 ( -22.189 22.189 -0.000) 31.380 11.452 ( -28.479 28.479 -0.000) 40.275 15.648 ( 16.950 -16.950 0.000) 23.971 16.019 ( 10.085 -10.085 0.000) 14.263 ======================= Grid point 244 (91/126) ======================= q-point: ( 0.17 0.58 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.595 ( 11.429 4.534 1.610) 12.400 2.167 ( 2.604 -12.060 8.115) 14.767 2.375 ( -1.959 -11.168 -4.983) 12.385 2.597 ( 3.299 -6.084 -5.477) 8.826 2.942 ( -1.452 -9.879 2.599) 10.318 3.004 ( 7.348 -2.558 -1.474) 7.919 3.616 ( 14.352 7.939 0.444) 16.407 5.439 ( 0.707 -4.693 -0.105) 4.747 5.515 ( -1.726 -17.878 2.032) 18.076 10.407 ( -4.744 -3.983 1.048) 6.282 11.425 ( -26.968 -20.257 -0.031) 33.728 11.770 ( -9.584 30.418 6.215) 32.492 13.309 ( -24.910 20.172 0.378) 32.056 14.146 ( 27.489 -20.786 -10.044) 35.897 15.079 ( 17.128 1.117 -0.952) 17.190 ======================= Grid point 249 (92/126) ======================= q-point: ( 0.17 0.58 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.873 ( 8.607 -3.238 6.931) 11.516 2.034 ( 9.771 -14.077 4.870) 17.814 2.206 ( 8.681 -4.591 -0.683) 9.844 2.549 ( -0.672 -4.988 -6.620) 8.316 2.683 ( 0.724 -9.865 0.303) 9.896 3.072 ( 9.658 -8.054 -1.097) 12.623 4.186 ( 20.574 9.414 2.247) 22.736 4.928 ( -3.669 -25.715 2.594) 26.104 5.463 ( 3.348 -2.902 -3.556) 5.681 10.256 ( -8.158 2.562 1.249) 8.642 10.619 ( -14.442 -8.030 -0.416) 16.530 12.115 ( -22.351 32.493 9.774) 40.631 13.182 ( -26.232 21.468 0.445) 33.900 14.303 ( 30.422 -25.059 -11.844) 41.155 15.369 ( 12.938 -5.192 -1.581) 14.030 ======================= Grid point 256 (93/126) ======================= q-point: ( 0.17 0.33 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 318 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.018 ( 13.112 -13.112 10.432) 21.276 1.174 ( 10.548 -10.548 16.114) 21.959 1.759 ( 13.169 -13.169 21.907) 28.753 2.086 ( 1.746 -1.746 -4.753) 5.356 2.352 ( 10.777 -10.777 -14.976) 21.367 3.121 ( -9.030 9.030 -2.856) 13.086 3.911 ( 9.088 -9.088 -0.396) 12.859 3.991 ( 6.432 -6.432 2.007) 9.316 5.588 ( -3.421 3.421 -5.569) 7.377 10.438 ( -2.202 2.202 0.519) 3.157 10.687 ( -2.078 2.078 1.102) 3.139 11.992 ( 37.947 -37.947 -8.172) 54.283 14.178 ( -17.685 17.685 2.666) 25.151 14.212 ( -10.034 10.034 0.188) 14.191 15.147 ( -10.574 10.574 10.592) 18.325 ======================= Grid point 258 (94/126) ======================= q-point: ( 0.21 -0.21 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.322 ( 1.282 0.000 0.000) 1.282 2.182 ( -20.452 -0.000 -0.000) 20.452 2.712 ( 3.631 0.000 0.000) 3.631 2.863 ( -12.813 -0.000 -0.000) 12.813 2.876 ( 6.175 0.000 0.000) 6.175 3.273 ( 8.836 0.000 0.000) 8.836 3.317 ( 0.710 0.000 0.000) 0.710 5.234 ( -9.124 -0.000 -0.000) 9.124 5.877 ( -9.654 -0.000 -0.000) 9.654 10.563 ( -11.577 -0.000 -0.000) 11.577 11.130 ( 15.520 0.000 0.000) 15.520 12.220 ( -24.019 -0.000 -0.000) 24.019 13.180 ( 21.414 0.000 0.000) 21.414 14.628 ( -6.108 -0.000 -0.000) 6.108 14.754 ( 9.438 0.000 0.000) 9.438 ======================= Grid point 260 (95/126) ======================= q-point: ( 0.21 0.29 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.899 ( 16.885 0.000 12.804) 21.190 1.003 ( 21.146 0.000 12.364) 24.495 1.628 ( 11.400 -0.000 29.547) 31.670 2.044 ( -0.361 0.000 -6.450) 6.460 2.246 ( 15.155 0.000 -11.086) 18.777 3.259 ( -14.172 -0.000 -4.450) 14.855 3.698 ( -1.617 -0.000 0.110) 1.621 4.002 ( 18.637 0.000 0.007) 18.637 5.632 ( -5.985 -0.000 -5.132) 7.884 10.464 ( -2.143 -0.000 0.442) 2.188 10.799 ( 6.854 0.000 1.655) 7.051 11.427 ( 51.477 0.000 -10.008) 52.441 14.297 ( -15.859 -0.000 0.950) 15.887 14.367 ( -5.143 -0.000 0.027) 5.143 15.349 ( -35.053 -0.000 12.945) 37.367 ======================= Grid point 261 (96/126) ======================= q-point: ( 0.21 0.54 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.466 ( -5.274 -0.000 2.066) 5.665 2.143 ( 11.977 0.000 8.399) 14.628 2.468 ( 3.013 0.000 -9.931) 10.378 2.491 ( 16.745 0.000 -1.683) 16.829 2.909 ( 2.677 0.000 -1.381) 3.012 2.977 ( 7.255 0.000 2.264) 7.600 3.454 ( -6.458 -0.000 0.300) 6.465 5.425 ( 1.963 0.000 -2.621) 3.274 5.542 ( 20.094 0.000 5.089) 20.728 10.455 ( 4.630 0.000 0.937) 4.724 11.769 ( 21.497 0.000 0.550) 21.504 11.866 ( -31.573 -0.000 7.143) 32.371 13.611 ( -18.618 -0.000 0.245) 18.620 13.803 ( 22.100 0.000 -11.483) 24.905 14.861 ( -2.977 -0.000 -0.675) 3.053 ======================= Grid point 280 (97/126) ======================= q-point: ( 0.21 -0.71 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.565 ( 0.000 -0.452 0.000) 0.452 2.709 ( 0.000 6.968 0.000) 6.968 2.788 ( 0.000 -0.500 0.000) 0.500 3.262 ( 0.000 10.701 -0.000) 10.701 3.343 ( -0.000 7.393 0.000) 7.393 3.719 ( 0.000 -5.818 0.000) 5.818 4.129 ( 0.000 4.075 0.000) 4.075 6.020 ( 0.000 3.990 -0.000) 3.990 6.021 ( -0.000 4.111 0.000) 4.111 9.623 ( -0.001 -7.823 0.000) 7.823 9.629 ( 0.001 -8.447 -0.000) 8.447 10.164 ( 0.004 -12.805 0.001) 12.805 10.165 ( -0.004 -12.929 -0.001) 12.929 16.370 ( 0.000 6.183 0.000) 6.183 16.375 ( 0.000 6.260 -0.000) 6.260 ======================= Grid point 283 (98/126) ======================= q-point: ( 0.21 -0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.470 ( 13.555 0.717 0.000) 13.574 2.497 ( -0.011 7.519 -0.000) 7.519 2.653 ( -1.091 0.477 -0.000) 1.191 2.701 ( 1.790 -10.178 0.000) 10.334 3.140 ( 0.970 7.217 -0.000) 7.282 3.196 ( 10.772 -9.006 0.000) 14.041 3.321 ( 6.573 0.470 0.000) 6.590 5.404 ( 3.469 3.975 -0.000) 5.276 5.986 ( -1.866 0.656 -0.000) 1.978 10.767 ( -6.610 -12.520 0.000) 14.158 10.798 ( -7.108 17.787 -0.000) 19.155 12.365 ( -28.969 -23.654 -0.000) 37.400 12.380 ( -28.360 23.725 -0.000) 36.975 14.791 ( 23.446 -13.608 0.000) 27.108 14.992 ( 21.708 3.210 0.000) 21.944 ======================= Grid point 288 (99/126) ======================= q-point: (-0.79 -0.21 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.835 ( 17.025 2.012 0.000) 17.143 2.527 ( 4.220 -4.968 0.000) 6.518 2.561 ( 5.201 -10.300 0.000) 11.539 2.667 ( 1.061 -1.465 0.000) 1.808 3.080 ( -2.282 -5.504 0.000) 5.958 3.304 ( 11.777 -5.340 0.000) 12.931 3.743 ( 15.513 11.537 0.000) 19.332 5.541 ( 6.538 -0.941 0.000) 6.605 5.799 ( -4.347 -11.891 0.000) 12.660 10.360 ( -12.325 -7.359 -0.000) 14.355 10.990 ( -15.312 22.909 -0.000) 27.555 11.235 ( -29.964 -20.419 -0.000) 36.260 12.209 ( -33.797 24.760 -0.000) 41.896 15.038 ( 27.422 -15.388 0.000) 31.445 15.484 ( 21.103 -1.147 0.000) 21.134 ======================= Grid point 293 (100/126) ======================= q-point: (-0.79 -0.21 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.180 ( 12.716 -1.077 0.000) 12.761 2.487 ( 5.837 -7.765 0.000) 9.714 2.525 ( 2.830 -2.263 0.000) 3.624 2.632 ( 10.427 -12.446 0.000) 16.236 2.904 ( 1.685 -8.869 0.000) 9.028 3.402 ( 7.737 -5.237 0.000) 9.342 4.298 ( 9.296 12.411 -0.000) 15.506 5.398 ( 1.324 -19.159 0.000) 19.205 5.626 ( 7.381 -5.104 0.000) 8.974 9.980 ( -14.427 0.627 -0.000) 14.440 10.518 ( -10.404 -5.738 -0.000) 11.882 11.102 ( -22.691 25.596 -0.000) 34.206 12.070 ( -30.814 27.133 -0.000) 41.057 15.228 ( 23.711 -18.533 0.000) 30.095 15.768 ( 14.133 -7.151 0.000) 15.839 ======================= Grid point 302 (101/126) ======================= q-point: ( 0.21 0.54 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.670 ( 9.480 1.420 5.389) 10.996 1.919 ( 1.927 -13.106 9.974) 16.582 2.109 ( 0.413 -10.973 -1.645) 11.104 2.482 ( 7.127 -6.894 -12.948) 16.309 2.694 ( -1.443 -13.639 4.008) 14.289 2.931 ( 3.282 -3.338 -1.107) 4.811 3.764 ( 17.186 6.298 0.480) 18.309 5.016 ( -3.514 -25.757 4.438) 26.372 5.415 ( 1.355 -1.008 -3.664) 4.034 10.371 ( -3.405 0.264 1.008) 3.560 11.043 ( -23.310 -16.088 -0.037) 28.323 12.470 ( -10.660 34.975 13.458) 38.961 13.639 ( 12.225 -12.092 -9.280) 19.539 13.718 ( -5.580 4.432 -5.876) 9.236 15.090 ( 13.098 0.102 -0.702) 13.117 ======================= Grid point 307 (102/126) ======================= q-point: ( 0.21 0.54 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.724 ( 13.487 -13.487 4.354) 19.565 1.785 ( 4.677 -4.677 13.540) 15.069 2.151 ( 4.898 -4.898 -2.622) 7.406 2.410 ( 4.720 -4.720 -0.957) 6.744 2.504 ( 9.452 -9.452 -6.517) 14.871 2.932 ( 3.874 -3.874 -0.781) 5.534 4.332 ( 5.688 -5.688 3.853) 8.920 4.398 ( 14.219 -14.219 -0.484) 20.115 5.425 ( 0.750 -0.750 -3.746) 3.893 10.334 ( -4.143 4.143 1.099) 5.961 10.562 ( -3.529 3.529 -0.264) 4.998 12.750 ( -23.936 23.936 17.447) 38.082 13.604 ( -19.486 19.486 0.360) 27.560 13.746 ( 25.443 -25.443 -17.965) 40.217 15.243 ( 6.665 -6.665 -0.692) 9.451 ======================= Grid point 312 (103/126) ======================= q-point: ( 0.25 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.318 ( -1.183 -0.000 -0.000) 1.183 2.511 ( -7.455 -0.000 -0.000) 7.455 2.668 ( -2.790 -0.000 -0.000) 2.790 2.683 ( 11.397 0.000 0.000) 11.397 3.065 ( 11.296 0.000 0.000) 11.296 3.107 ( -10.645 -0.000 -0.000) 10.645 3.270 ( 3.604 0.000 0.000) 3.604 5.369 ( -4.029 -0.000 -0.000) 4.029 6.007 ( -1.657 -0.000 -0.000) 1.657 10.835 ( 12.822 0.000 0.000) 12.822 10.872 ( -18.292 -0.000 -0.000) 18.292 12.718 ( 22.990 0.000 0.000) 22.990 12.718 ( -23.756 -0.000 -0.000) 23.756 14.498 ( 15.089 0.000 0.000) 15.089 14.726 ( -3.734 -0.000 -0.000) 3.734 ======================= Grid point 314 (104/126) ======================= q-point: ( 0.25 0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.690 ( -0.000 -0.000 15.747) 15.747 0.690 ( -0.000 -0.000 15.747) 15.747 1.532 ( -0.000 -0.000 36.531) 36.531 2.051 ( 0.000 0.000 -6.138) 6.138 2.051 ( 0.000 0.000 -6.138) 6.138 3.520 ( 0.000 0.000 -10.669) 10.669 3.714 ( -0.000 -0.000 0.088) 0.088 3.714 ( -0.000 -0.000 0.088) 0.088 5.721 ( 0.000 0.000 -4.587) 4.587 10.489 ( -0.000 -0.000 0.317) 0.317 10.728 ( -0.000 -0.000 1.716) 1.716 10.728 ( -0.000 -0.000 1.716) 1.716 14.421 ( 0.000 0.000 -0.026) 0.026 14.421 ( 0.000 0.000 -0.026) 0.026 15.890 ( -0.000 -0.000 0.210) 0.210 ======================= Grid point 315 (105/126) ======================= q-point: ( 0.25 0.50 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.559 ( -2.500 -0.000 5.627) 6.157 1.909 ( 11.123 0.000 13.092) 17.179 2.133 ( 16.709 0.000 -4.613) 17.334 2.368 ( 7.427 0.000 -12.145) 14.236 2.713 ( 12.898 0.000 3.322) 13.319 2.907 ( 1.131 0.000 -1.812) 2.136 3.569 ( -4.727 -0.000 0.199) 4.731 5.054 ( 25.810 0.000 4.950) 26.280 5.402 ( 0.326 0.000 -3.763) 3.777 10.406 ( 0.338 -0.000 0.867) 0.931 11.357 ( 18.006 0.000 0.825) 18.025 12.553 ( -27.794 -0.000 15.423) 31.787 13.328 ( 17.672 0.000 -18.371) 25.491 13.956 ( -14.579 -0.000 0.207) 14.580 14.919 ( -3.098 -0.000 -0.058) 3.098 ======================= Grid point 338 (106/126) ======================= q-point: (-0.75 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.560 ( -0.000 -0.000 0.000) 0.000 2.782 ( -0.000 -0.000 -1.457) 1.457 2.782 ( -0.000 -0.000 1.457) 1.457 3.423 ( -0.000 -0.000 -7.593) 7.593 3.423 ( -0.000 -0.000 7.593) 7.593 3.608 ( 0.000 0.000 0.000) 0.000 4.172 ( -0.000 -0.000 0.000) 0.000 6.065 ( -0.000 -0.000 -3.523) 3.523 6.065 ( 0.000 0.000 3.523) 3.523 9.544 ( 0.000 0.000 -0.179) 0.179 9.544 ( 0.000 0.000 0.179) 0.179 10.024 ( 0.000 0.000 -1.299) 1.299 10.024 ( -0.000 -0.000 1.299) 1.299 16.434 ( 0.000 0.000 0.000) 0.000 16.439 ( 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: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.515 ( 12.482 3.591 0.000) 12.989 2.473 ( 0.445 -5.618 0.000) 5.636 2.473 ( 2.924 -10.938 0.000) 11.322 2.696 ( -3.192 -2.335 -0.000) 3.955 3.042 ( 12.716 -4.547 0.000) 13.504 3.133 ( -2.493 -5.384 0.000) 5.934 3.443 ( 11.953 8.760 0.000) 14.819 5.441 ( 3.129 -0.148 0.000) 3.133 5.884 ( -3.335 -10.566 0.000) 11.080 10.547 ( -5.819 -8.565 0.000) 10.354 11.237 ( -8.225 24.737 -0.000) 26.069 11.878 ( -29.046 -22.998 -0.000) 37.048 12.865 ( -27.361 22.762 -0.000) 35.591 14.462 ( 25.967 -18.012 0.000) 31.603 15.043 ( 19.885 1.781 0.000) 19.964 ======================= Grid point 348 (108/126) ======================= q-point: (-0.75 -0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.892 ( 14.610 3.149 0.000) 14.945 2.357 ( 5.715 -8.696 0.000) 10.405 2.372 ( 7.057 -11.051 0.000) 13.112 2.565 ( 0.572 -6.124 0.000) 6.151 2.921 ( -2.467 -9.548 0.000) 9.862 3.202 ( 11.014 -5.362 0.000) 12.250 3.985 ( 18.623 11.482 0.000) 21.878 5.455 ( -5.161 -20.908 0.000) 21.535 5.493 ( 5.221 -3.268 0.000) 6.160 10.262 ( -10.854 -2.133 -0.000) 11.062 10.861 ( -23.417 -15.335 -0.000) 27.991 11.535 ( -18.320 29.735 -0.000) 34.926 12.716 ( -31.015 23.843 -0.000) 39.120 14.669 ( 29.794 -20.439 0.000) 36.131 15.439 ( 17.437 -3.234 0.000) 17.735 ======================= Grid point 353 (109/126) ======================= q-point: ( 0.25 0.75 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.106 ( 5.961 -5.961 0.000) 8.430 2.326 ( 14.008 -14.008 0.000) 19.810 2.358 ( 5.870 -5.870 0.000) 8.302 2.502 ( 1.964 -1.964 0.000) 2.778 2.737 ( 5.654 -5.654 0.000) 7.996 3.260 ( 8.578 -8.578 0.000) 12.131 4.478 ( -1.075 1.075 -0.000) 1.521 5.007 ( 14.471 -14.471 0.000) 20.465 5.515 ( 5.151 -5.151 0.000) 7.285 10.075 ( -8.243 8.243 -0.000) 11.658 10.470 ( -1.306 1.306 -0.000) 1.847 11.664 ( -27.928 27.928 -0.000) 39.497 12.632 ( -27.022 27.022 -0.000) 38.215 14.776 ( 25.304 -25.304 0.000) 35.785 15.589 ( 10.098 -10.098 0.000) 14.281 ======================= Grid point 362 (110/126) ======================= q-point: ( 0.25 0.50 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.519 ( 5.739 -16.409 7.417) 18.900 1.685 ( 4.804 -8.225 13.042) 16.150 2.001 ( 7.243 -0.881 -3.050) 7.909 2.276 ( 8.844 -11.572 -10.116) 17.733 2.408 ( -1.235 -12.946 6.226) 14.418 2.918 ( -1.509 2.434 -3.633) 4.626 3.875 ( 19.526 4.285 0.187) 19.992 4.464 ( -3.410 -26.556 2.007) 26.850 5.425 ( -0.422 2.039 -3.970) 4.483 10.401 ( -2.343 2.233 0.672) 3.306 10.778 ( -16.041 -8.790 0.307) 18.294 12.689 ( 26.929 -27.958 5.540) 39.212 13.600 ( -9.214 30.196 -6.300) 32.192 14.000 ( -17.517 12.526 0.178) 21.535 15.109 ( 5.725 2.995 1.136) 6.560 ======================= Grid point 368 (111/126) ======================= q-point: ( 0.29 0.71 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.375 ( -4.309 -0.000 -0.000) 4.309 2.443 ( 10.901 0.000 0.000) 10.901 2.479 ( 5.317 0.000 0.000) 5.317 2.802 ( 14.241 0.000 0.000) 14.241 2.824 ( -6.761 -0.000 -0.000) 6.761 3.168 ( 6.352 0.000 0.000) 6.352 3.304 ( -8.393 -0.000 -0.000) 8.393 5.409 ( -0.120 -0.000 -0.000) 0.120 5.921 ( 10.048 0.000 0.000) 10.048 10.606 ( 9.084 0.000 0.000) 9.084 11.323 ( -25.445 -0.000 -0.000) 25.445 12.238 ( 23.041 0.000 0.000) 23.041 13.193 ( -21.828 -0.000 -0.000) 21.828 14.138 ( 19.552 0.000 0.000) 19.552 14.794 ( -2.996 -0.000 -0.000) 2.996 ======================= Grid point 372 (112/126) ======================= q-point: ( 0.29 0.46 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.467 ( 13.177 0.000 11.195) 17.291 1.631 ( 17.242 0.000 10.762) 20.325 1.904 ( 3.281 0.000 -9.197) 9.764 2.188 ( 7.889 0.000 -0.938) 7.944 2.426 ( 13.965 0.000 4.555) 14.689 2.945 ( -5.098 -0.000 -5.601) 7.574 3.651 ( -3.139 -0.000 0.121) 3.142 4.500 ( 26.801 0.000 1.958) 26.872 5.431 ( -3.420 -0.000 -3.994) 5.258 10.428 ( -2.015 -0.000 0.566) 2.093 11.034 ( 12.938 0.000 1.037) 12.979 12.278 ( 41.662 0.000 -2.186) 41.719 13.721 ( -39.063 -0.000 -0.367) 39.065 14.212 ( -9.975 -0.000 0.112) 9.976 15.041 ( -11.282 -0.000 2.651) 11.589 ======================= Grid point 404 (113/126) ======================= q-point: (-0.71 -0.29 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.612 ( 11.064 5.494 0.000) 12.353 2.275 ( 2.151 -7.753 0.000) 8.046 2.303 ( -0.418 -11.392 0.000) 11.400 2.535 ( 2.915 -10.610 0.000) 11.003 2.976 ( -2.354 -9.524 0.000) 9.810 2.986 ( 8.475 -2.676 0.000) 8.887 3.620 ( 14.537 7.990 0.000) 16.588 5.414 ( 2.450 -2.063 0.000) 3.203 5.558 ( -3.976 -20.470 0.000) 20.853 10.417 ( -4.639 -3.896 -0.000) 6.058 11.424 ( -27.445 -20.511 -0.000) 34.263 11.835 ( -10.158 33.310 -0.000) 34.824 13.313 ( -24.879 20.283 -0.000) 32.099 14.040 ( 28.537 -23.029 0.000) 36.670 15.069 ( 16.913 0.843 0.000) 16.934 ======================= Grid point 409 (114/126) ======================= q-point: (-0.71 -0.29 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.947 ( 9.603 1.804 0.000) 9.771 2.080 ( 8.754 -15.807 0.000) 18.069 2.219 ( 5.889 -4.698 0.000) 7.533 2.445 ( 4.272 -6.176 0.000) 7.510 2.702 ( -1.426 -10.732 0.000) 10.826 3.063 ( 9.529 -7.766 0.000) 12.293 4.207 ( 22.047 9.670 0.000) 24.075 4.955 ( -5.076 -26.654 0.000) 27.133 5.425 ( 3.379 -2.842 0.000) 4.416 10.269 ( -8.183 2.567 -0.000) 8.576 10.614 ( -14.316 -8.030 -0.000) 16.414 12.218 ( -24.338 35.740 -0.000) 43.240 13.187 ( -26.366 21.489 -0.000) 34.014 14.177 ( 32.223 -27.482 0.000) 42.351 15.352 ( 12.613 -5.031 0.000) 13.580 ======================= Grid point 423 (115/126) ======================= q-point: ( 0.29 0.46 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( 10.612 -10.612 8.141) 17.074 1.438 ( 14.850 -14.850 11.441) 23.915 1.987 ( 2.862 -2.862 -4.735) 6.229 2.068 ( 6.541 -6.541 -9.341) 13.146 2.233 ( 2.930 -2.930 19.506) 19.941 3.015 ( -6.107 6.107 -7.979) 11.758 3.904 ( 8.803 -8.803 -0.274) 12.452 4.000 ( 9.322 -9.322 -0.418) 13.190 5.492 ( -3.919 3.919 -3.743) 6.688 10.447 ( -1.972 1.972 0.315) 2.807 10.708 ( -2.585 2.585 0.832) 3.750 11.885 ( 41.222 -41.222 -3.239) 58.386 14.206 ( -16.941 16.941 0.640) 23.967 14.216 ( -9.878 9.878 0.132) 13.971 15.286 ( -14.441 14.441 4.094) 20.829 ======================= Grid point 424 (116/126) ======================= q-point: ( 0.33 0.67 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.488 ( -6.268 -0.000 -0.000) 6.268 2.256 ( 6.772 0.000 0.000) 6.772 2.339 ( 8.318 0.000 0.000) 8.318 2.473 ( 17.477 0.000 0.000) 17.477 2.895 ( -0.313 -0.000 -0.000) 0.313 3.003 ( 9.599 0.000 0.000) 9.599 3.457 ( -6.405 -0.000 -0.000) 6.405 5.389 ( 1.661 0.000 0.000) 1.661 5.601 ( 20.324 0.000 0.000) 20.324 10.465 ( 4.557 0.000 0.000) 4.557 11.775 ( 21.351 0.000 0.000) 21.351 11.942 ( -34.714 -0.000 -0.000) 34.714 13.614 ( -18.623 -0.000 -0.000) 18.623 13.682 ( 24.873 0.000 0.000) 24.873 14.854 ( -2.803 -0.000 -0.000) 2.803 ======================= Grid point 428 (117/126) ======================= q-point: ( 0.33 0.42 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.135 ( 15.144 0.000 10.337) 18.335 1.211 ( 20.411 0.000 8.642) 22.165 1.908 ( -1.397 0.000 -6.757) 6.900 2.037 ( 8.386 0.000 -4.529) 9.531 2.218 ( 3.799 -0.000 23.482) 23.787 3.104 ( -9.441 -0.000 -11.258) 14.693 3.700 ( -1.580 -0.000 0.075) 1.582 3.986 ( 21.466 0.000 -1.095) 21.494 5.544 ( -6.861 -0.000 -3.461) 7.685 10.472 ( -1.903 -0.000 0.292) 1.925 10.828 ( 6.750 0.000 1.166) 6.850 11.311 ( 45.255 0.000 -3.009) 45.355 14.305 ( -13.861 -0.000 0.135) 13.862 14.368 ( -5.056 -0.000 0.019) 5.056 15.501 ( -30.125 -0.000 4.071) 30.399 ======================= Grid point 466 (118/126) ======================= q-point: (-0.67 -0.33 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.732 ( 9.480 5.764 0.000) 11.095 1.992 ( -0.592 -17.891 0.000) 17.901 2.161 ( 0.234 -3.477 0.000) 3.485 2.301 ( 9.447 -12.593 0.000) 15.743 2.748 ( -2.206 -11.995 0.000) 12.196 2.911 ( 4.578 -3.945 0.000) 6.043 3.769 ( 17.514 6.242 0.000) 18.593 5.061 ( -4.027 -26.746 0.000) 27.047 5.376 ( 1.465 -1.110 0.000) 1.838 10.381 ( -3.262 0.157 -0.000) 3.266 11.042 ( -23.757 -15.986 -0.000) 28.634 12.624 ( -13.898 42.502 -0.000) 44.716 13.487 ( 31.824 -30.962 0.000) 44.401 13.698 ( -21.475 16.717 -0.000) 27.214 15.082 ( 12.627 0.581 0.000) 12.641 ======================= Grid point 471 (119/126) ======================= q-point: ( 0.33 0.67 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 201 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.772 ( 12.651 -12.651 0.000) 17.891 1.961 ( 0.998 -0.998 0.000) 1.412 2.120 ( 5.350 -5.350 0.000) 7.565 2.270 ( 11.458 -11.458 0.000) 16.203 2.538 ( 3.753 -3.753 0.000) 5.307 2.917 ( 5.242 -5.242 0.000) 7.414 4.369 ( 6.419 -6.419 0.000) 9.078 4.393 ( 14.245 -14.245 0.000) 20.146 5.386 ( 0.902 -0.902 0.000) 1.276 10.346 ( -3.925 3.925 -0.000) 5.551 10.559 ( -3.757 3.757 -0.000) 5.314 12.969 ( -34.669 34.669 -0.000) 49.030 13.520 ( 35.752 -35.752 0.000) 50.561 13.608 ( -19.454 19.454 -0.000) 27.513 15.236 ( 5.996 -5.996 0.000) 8.480 ======================= Grid point 481 (120/126) ======================= q-point: ( 0.38 0.62 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.623 ( -6.451 -0.000 -0.000) 6.451 2.080 ( 20.288 0.000 0.000) 20.288 2.114 ( 14.026 0.000 0.000) 14.026 2.167 ( 2.088 0.000 0.000) 2.088 2.774 ( 12.129 0.000 0.000) 12.129 2.867 ( 1.955 0.000 0.000) 1.955 3.571 ( -4.682 -0.000 -0.000) 4.682 5.104 ( 26.916 0.000 0.000) 26.916 5.361 ( 0.468 0.000 0.000) 0.468 10.415 ( 0.449 0.000 0.000) 0.449 11.365 ( 17.882 0.000 0.000) 17.882 12.770 ( -44.843 -0.000 -0.000) 44.843 13.080 ( 33.949 0.000 0.000) 33.949 13.959 ( -14.541 -0.000 -0.000) 14.541 14.918 ( -3.847 -0.000 -0.000) 3.847 ======================= Grid point 485 (121/126) ======================= q-point: ( 0.38 0.38 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( -0.000 -0.000 10.772) 10.772 0.957 ( -0.000 -0.000 10.772) 10.772 1.925 ( 0.000 0.000 -5.976) 5.976 1.925 ( 0.000 0.000 -5.976) 5.976 2.200 ( -0.000 -0.000 31.043) 31.043 3.248 ( 0.000 0.000 -17.040) 17.040 3.716 ( -0.000 -0.000 0.061) 0.061 3.716 ( -0.000 -0.000 0.061) 0.061 5.640 ( 0.000 0.000 -3.279) 3.279 10.495 ( -0.000 -0.000 0.224) 0.224 10.758 ( -0.000 -0.000 1.209) 1.209 10.758 ( -0.000 -0.000 1.209) 1.209 14.420 ( 0.000 0.000 -0.019) 0.019 14.420 ( 0.000 0.000 -0.019) 0.019 15.894 ( -0.000 -0.000 0.148) 0.148 ======================= Grid point 530 (122/126) ======================= q-point: (-0.62 -0.38 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.605 ( 2.479 -18.258 0.000) 18.425 1.844 ( 8.173 4.928 0.000) 9.544 1.982 ( 15.021 -18.255 0.000) 23.640 2.091 ( -2.096 -4.980 0.000) 5.403 2.531 ( -1.602 -6.890 0.000) 7.073 2.858 ( 0.957 -0.621 0.000) 1.141 3.876 ( 19.785 4.024 0.000) 20.190 4.484 ( -3.367 -27.941 0.000) 28.143 5.383 ( -0.388 2.023 -0.000) 2.060 10.408 ( -2.221 2.019 -0.000) 3.002 10.782 ( -16.354 -8.533 -0.000) 18.447 12.741 ( 36.799 -40.867 0.000) 54.994 13.539 ( -18.151 42.858 -0.000) 46.543 14.002 ( -17.589 12.595 -0.000) 21.633 15.119 ( 4.693 4.292 0.000) 6.359 ======================= Grid point 540 (123/126) ======================= q-point: ( 0.42 0.58 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.647 ( 20.966 0.000 0.000) 20.966 1.745 ( -5.110 -0.000 -0.000) 5.110 1.748 ( 20.822 0.000 0.000) 20.822 2.125 ( 4.146 0.000 0.000) 4.146 2.555 ( 6.445 0.000 0.000) 6.445 2.852 ( -1.039 -0.000 -0.000) 1.039 3.652 ( -3.109 -0.000 -0.000) 3.109 4.519 ( 28.635 0.000 0.000) 28.635 5.389 ( -3.561 -0.000 -0.000) 3.561 10.433 ( -1.855 -0.000 -0.000) 1.855 11.045 ( 12.852 0.000 0.000) 12.852 12.254 ( 45.581 0.000 0.000) 45.581 13.720 ( -42.369 -0.000 -0.000) 42.369 14.213 ( -9.923 -0.000 -0.000) 9.923 15.066 ( -13.047 -0.000 -0.000) 13.047 ======================= Grid point 594 (124/126) ======================= q-point: ( 0.42 0.58 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.297 ( 9.603 -9.603 0.000) 13.581 1.581 ( 18.825 -18.825 0.000) 26.623 1.927 ( 1.976 -1.976 0.000) 2.795 1.933 ( 3.451 -3.451 0.000) 4.880 2.506 ( -3.068 3.068 -0.000) 4.339 2.879 ( -1.945 1.945 -0.000) 2.751 3.901 ( 8.685 -8.685 0.000) 12.282 3.994 ( 10.317 -10.317 0.000) 14.591 5.454 ( -4.152 4.152 -0.000) 5.872 10.450 ( -1.895 1.895 -0.000) 2.680 10.716 ( -2.776 2.776 -0.000) 3.926 11.855 ( 41.499 -41.499 0.000) 58.688 14.211 ( -16.592 16.592 -0.000) 23.465 14.217 ( -9.814 9.814 -0.000) 13.879 15.324 ( -15.147 15.147 -0.000) 21.421 ======================= Grid point 599 (125/126) ======================= q-point: ( 0.46 0.54 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.251 ( 15.698 0.000 0.000) 15.698 1.306 ( 19.520 0.000 0.000) 19.520 1.828 ( -2.783 -0.000 -0.000) 2.783 1.964 ( 8.976 0.000 0.000) 8.976 2.560 ( -4.938 -0.000 -0.000) 4.938 2.905 ( -3.345 -0.000 -0.000) 3.345 3.700 ( -1.565 -0.000 -0.000) 1.565 3.974 ( 22.032 0.000 0.000) 22.032 5.508 ( -7.136 -0.000 -0.000) 7.136 10.475 ( -1.813 -0.000 -0.000) 1.813 10.841 ( 6.707 0.000 0.000) 6.707 11.284 ( 42.983 0.000 0.000) 42.983 14.306 ( -13.474 -0.000 -0.000) 13.474 14.368 ( -5.020 -0.000 -0.000) 5.020 15.538 ( -28.453 -0.000 -0.000) 28.453 ======================= Grid point 659 (126/126) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.072 ( -0.000 -0.000 0.000) 0.000 1.072 ( -0.000 -0.000 0.000) 0.000 1.857 ( -0.000 -0.000 0.000) 0.000 1.857 ( -0.000 -0.000 0.000) 0.000 2.639 ( -0.000 -0.000 0.000) 0.000 2.949 ( -0.000 -0.000 0.000) 0.000 3.717 ( -0.000 -0.000 0.000) 0.000 3.717 ( -0.000 -0.000 0.000) 0.000 5.606 ( -0.000 -0.000 0.000) 0.000 10.497 ( -0.000 -0.000 0.000) 0.000 10.771 ( -0.000 -0.000 0.000) 0.000 10.771 ( -0.000 -0.000 0.000) 0.000 14.420 ( -0.000 -0.000 0.000) 0.000 14.420 ( -0.000 -0.000 0.000) 0.000 15.895 ( -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 10.0 334.412 334.412 287.995 -0.000 0.000 0.000 3/17280 20.0 92.462 92.462 77.096 -0.000 0.000 0.000 3/17280 30.0 55.160 55.160 37.214 -0.000 0.000 0.000 3/17280 40.0 43.562 43.562 25.486 -0.000 0.000 0.000 3/17280 50.0 37.052 37.052 19.846 -0.000 0.000 0.000 3/17280 60.0 32.493 32.493 16.418 -0.000 0.000 0.000 3/17280 70.0 29.039 29.039 14.066 -0.000 0.000 0.000 3/17280 80.0 26.317 26.317 12.331 -0.000 0.000 0.000 3/17280 90.0 24.109 24.109 10.989 -0.000 0.000 0.000 3/17280 100.0 22.276 22.276 9.915 -0.000 0.000 0.000 3/17280 110.0 20.723 20.723 9.035 -0.000 0.000 0.000 3/17280 120.0 19.385 19.385 8.299 -0.000 0.000 0.000 3/17280 130.0 18.217 18.217 7.675 -0.000 0.000 0.000 3/17280 140.0 17.187 17.187 7.138 -0.000 0.000 0.000 3/17280 150.0 16.269 16.269 6.671 -0.000 0.000 0.000 3/17280 160.0 15.445 15.445 6.262 -0.000 0.000 0.000 3/17280 170.0 14.701 14.701 5.901 -0.000 0.000 0.000 3/17280 180.0 14.026 14.026 5.579 -0.000 0.000 0.000 3/17280 190.0 13.409 13.409 5.291 -0.000 0.000 0.000 3/17280 200.0 12.844 12.844 5.031 -0.000 0.000 0.000 3/17280 210.0 12.324 12.324 4.796 -0.000 0.000 0.000 3/17280 220.0 11.843 11.843 4.582 -0.000 0.000 0.000 3/17280 230.0 11.398 11.398 4.386 -0.000 0.000 0.000 3/17280 240.0 10.985 10.985 4.207 -0.000 0.000 0.000 3/17280 250.0 10.600 10.600 4.041 -0.000 0.000 0.000 3/17280 260.0 10.240 10.240 3.889 -0.000 0.000 0.000 3/17280 270.0 9.904 9.904 3.747 -0.000 0.000 0.000 3/17280 280.0 9.588 9.588 3.616 -0.000 0.000 0.000 3/17280 290.0 9.292 9.292 3.493 -0.000 0.000 0.000 3/17280 300.0 9.013 9.013 3.379 -0.000 0.000 0.000 3/17280 310.0 8.750 8.750 3.272 -0.000 0.000 0.000 3/17280 320.0 8.501 8.501 3.171 -0.000 0.000 0.000 3/17280 330.0 8.266 8.266 3.077 -0.000 0.000 0.000 3/17280 340.0 8.043 8.043 2.988 -0.000 0.000 0.000 3/17280 350.0 7.832 7.832 2.904 -0.000 0.000 0.000 3/17280 360.0 7.631 7.631 2.824 -0.000 0.000 0.000 3/17280 370.0 7.440 7.440 2.749 -0.000 0.000 0.000 3/17280 380.0 7.259 7.259 2.678 -0.000 0.000 0.000 3/17280 390.0 7.086 7.086 2.611 -0.000 0.000 0.000 3/17280 400.0 6.920 6.920 2.546 -0.000 0.000 0.000 3/17280 410.0 6.762 6.762 2.485 -0.000 0.000 0.000 3/17280 420.0 6.612 6.612 2.427 -0.000 0.000 0.000 3/17280 430.0 6.467 6.467 2.371 -0.000 0.000 0.000 3/17280 440.0 6.329 6.329 2.318 -0.000 0.000 0.000 3/17280 450.0 6.196 6.196 2.268 -0.000 0.000 0.000 3/17280 460.0 6.069 6.069 2.219 -0.000 0.000 0.000 3/17280 470.0 5.947 5.947 2.172 -0.000 0.000 0.000 3/17280 480.0 5.829 5.829 2.128 -0.000 0.000 0.000 3/17280 490.0 5.716 5.716 2.085 -0.000 0.000 0.000 3/17280 500.0 5.607 5.607 2.044 -0.000 0.000 0.000 3/17280 510.0 5.503 5.503 2.004 -0.000 0.000 0.000 3/17280 520.0 5.402 5.402 1.966 -0.000 0.000 0.000 3/17280 530.0 5.304 5.304 1.930 -0.000 0.000 0.000 3/17280 540.0 5.210 5.210 1.895 -0.000 0.000 0.000 3/17280 550.0 5.120 5.120 1.861 -0.000 0.000 0.000 3/17280 560.0 5.032 5.032 1.828 -0.000 0.000 0.000 3/17280 570.0 4.947 4.947 1.796 -0.000 0.000 0.000 3/17280 580.0 4.865 4.865 1.766 -0.000 0.000 0.000 3/17280 590.0 4.786 4.786 1.736 -0.000 0.000 0.000 3/17280 600.0 4.709 4.709 1.707 -0.000 0.000 0.000 3/17280 610.0 4.635 4.635 1.680 -0.000 0.000 0.000 3/17280 620.0 4.563 4.563 1.653 -0.000 0.000 0.000 3/17280 630.0 4.493 4.493 1.627 -0.000 0.000 0.000 3/17280 640.0 4.425 4.425 1.602 -0.000 0.000 0.000 3/17280 650.0 4.359 4.359 1.578 -0.000 0.000 0.000 3/17280 660.0 4.295 4.295 1.554 -0.000 0.000 0.000 3/17280 670.0 4.233 4.233 1.531 -0.000 0.000 0.000 3/17280 680.0 4.173 4.173 1.509 -0.000 0.000 0.000 3/17280 690.0 4.114 4.114 1.487 -0.000 0.000 0.000 3/17280 700.0 4.057 4.057 1.466 -0.000 0.000 0.000 3/17280 710.0 4.002 4.002 1.446 -0.000 0.000 0.000 3/17280 720.0 3.948 3.948 1.426 -0.000 0.000 0.000 3/17280 730.0 3.895 3.895 1.407 -0.000 0.000 0.000 3/17280 740.0 3.844 3.844 1.388 -0.000 0.000 0.000 3/17280 750.0 3.794 3.794 1.370 -0.000 0.000 0.000 3/17280 760.0 3.746 3.746 1.352 -0.000 0.000 0.000 3/17280 770.0 3.698 3.698 1.334 -0.000 0.000 0.000 3/17280 780.0 3.652 3.652 1.317 -0.000 0.000 0.000 3/17280 790.0 3.607 3.607 1.301 -0.000 0.000 0.000 3/17280 800.0 3.563 3.563 1.285 -0.000 0.000 0.000 3/17280 810.0 3.520 3.520 1.269 -0.000 0.000 0.000 3/17280 820.0 3.478 3.478 1.254 -0.000 0.000 0.000 3/17280 830.0 3.437 3.437 1.239 -0.000 0.000 0.000 3/17280 840.0 3.397 3.397 1.224 -0.000 0.000 0.000 3/17280 850.0 3.358 3.358 1.210 -0.000 0.000 0.000 3/17280 860.0 3.320 3.320 1.196 -0.000 0.000 0.000 3/17280 870.0 3.283 3.283 1.182 -0.000 0.000 0.000 3/17280 880.0 3.246 3.246 1.169 -0.000 0.000 0.000 3/17280 890.0 3.211 3.211 1.156 -0.000 0.000 0.000 3/17280 900.0 3.176 3.176 1.143 -0.000 0.000 0.000 3/17280 910.0 3.142 3.142 1.131 -0.000 0.000 0.000 3/17280 920.0 3.108 3.108 1.119 -0.000 0.000 0.000 3/17280 930.0 3.075 3.075 1.107 -0.000 0.000 0.000 3/17280 940.0 3.043 3.043 1.095 -0.000 0.000 0.000 3/17280 950.0 3.012 3.012 1.084 -0.000 0.000 0.000 3/17280 960.0 2.981 2.981 1.073 -0.000 0.000 0.000 3/17280 970.0 2.951 2.951 1.062 -0.000 0.000 0.000 3/17280 980.0 2.921 2.921 1.051 -0.000 0.000 0.000 3/17280 990.0 2.892 2.892 1.040 -0.000 0.000 0.000 3/17280 1000.0 2.864 2.864 1.030 -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 20:50:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|