----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:17:33]------------------------- 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 -1.913187490000000 1.913187490000000 6.356422645000000 b 1.913187490000000 -1.913187490000000 6.356422645000000 c 1.913187490000000 1.913187490000000 -6.356422645000000 Atomic positions (fractional): *1 N 0.85656261649248 0.85656261649248 0.00000000000000 14.007 2 N 0.14343738350752 0.14343738350752 0.00000000000000 14.007 *3 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 *4 Sr 0.65841774249344 0.65841774249344 0.00000000000000 87.620 5 Sr 0.34158225750656 0.34158225750656 0.00000000000000 87.620 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.826374980000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.826374980000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.712845290000001 Atomic positions (fractional): *1 N 0.50000000000000 0.50000000000000 0.35656261649248 14.007 > 1 2 N 0.00000000000000 0.00000000000000 0.14343738350752 14.007 > 2 3 N 0.00000000000000 0.00000000000000 0.85656261649248 14.007 > 1 4 N 0.50000000000000 0.50000000000000 0.64343738350752 14.007 > 2 *5 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 3 6 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 3 *7 Sr 0.50000000000000 0.50000000000000 0.15841774249344 87.620 > 4 8 Sr 0.00000000000000 0.00000000000000 0.34158225750656 87.620 > 5 9 Sr 0.00000000000000 0.00000000000000 0.65841774249344 87.620 > 4 10 Sr 0.50000000000000 0.50000000000000 0.84158225750656 87.620 > 5 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.479124940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.479124940000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.712845290000001 Atomic positions (fractional): *1 N 0.16666666666667 0.16666666666667 0.35656261649248 14.007 > 1 2 N 0.50000000000000 0.16666666666667 0.35656261649248 14.007 > 1 3 N 0.83333333333333 0.16666666666667 0.35656261649248 14.007 > 1 4 N 0.16666666666667 0.50000000000000 0.35656261649248 14.007 > 1 5 N 0.50000000000000 0.50000000000000 0.35656261649248 14.007 > 1 6 N 0.83333333333333 0.50000000000000 0.35656261649248 14.007 > 1 7 N 0.16666666666667 0.83333333333333 0.35656261649248 14.007 > 1 8 N 0.50000000000000 0.83333333333333 0.35656261649248 14.007 > 1 9 N 0.83333333333333 0.83333333333333 0.35656261649248 14.007 > 1 10 N 0.00000000000000 0.00000000000000 0.14343738350752 14.007 > 2 11 N 0.33333333333333 0.00000000000000 0.14343738350752 14.007 > 2 12 N 0.66666666666667 0.00000000000000 0.14343738350752 14.007 > 2 13 N 0.00000000000000 0.33333333333333 0.14343738350752 14.007 > 2 14 N 0.33333333333333 0.33333333333333 0.14343738350752 14.007 > 2 15 N 0.66666666666667 0.33333333333333 0.14343738350752 14.007 > 2 16 N 0.00000000000000 0.66666666666667 0.14343738350752 14.007 > 2 17 N 0.33333333333333 0.66666666666667 0.14343738350752 14.007 > 2 18 N 0.66666666666667 0.66666666666667 0.14343738350752 14.007 > 2 19 N 0.00000000000000 0.00000000000000 0.85656261649248 14.007 > 1 20 N 0.33333333333333 0.00000000000000 0.85656261649248 14.007 > 1 21 N 0.66666666666667 0.00000000000000 0.85656261649248 14.007 > 1 22 N 0.00000000000000 0.33333333333333 0.85656261649248 14.007 > 1 23 N 0.33333333333333 0.33333333333333 0.85656261649248 14.007 > 1 24 N 0.66666666666667 0.33333333333333 0.85656261649248 14.007 > 1 25 N 0.00000000000000 0.66666666666667 0.85656261649248 14.007 > 1 26 N 0.33333333333333 0.66666666666667 0.85656261649248 14.007 > 1 27 N 0.66666666666667 0.66666666666667 0.85656261649248 14.007 > 1 28 N 0.16666666666667 0.16666666666667 0.64343738350752 14.007 > 2 29 N 0.50000000000000 0.16666666666667 0.64343738350752 14.007 > 2 30 N 0.83333333333333 0.16666666666667 0.64343738350752 14.007 > 2 31 N 0.16666666666667 0.50000000000000 0.64343738350752 14.007 > 2 32 N 0.50000000000000 0.50000000000000 0.64343738350752 14.007 > 2 33 N 0.83333333333333 0.50000000000000 0.64343738350752 14.007 > 2 34 N 0.16666666666667 0.83333333333333 0.64343738350752 14.007 > 2 35 N 0.50000000000000 0.83333333333333 0.64343738350752 14.007 > 2 36 N 0.83333333333333 0.83333333333333 0.64343738350752 14.007 > 2 *37 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 3 38 Zn 0.33333333333333 0.00000000000000 0.00000000000000 65.380 > 3 39 Zn 0.66666666666667 0.00000000000000 0.00000000000000 65.380 > 3 40 Zn 0.00000000000000 0.33333333333333 0.00000000000000 65.380 > 3 41 Zn 0.33333333333333 0.33333333333333 0.00000000000000 65.380 > 3 42 Zn 0.66666666666667 0.33333333333333 0.00000000000000 65.380 > 3 43 Zn 0.00000000000000 0.66666666666667 0.00000000000000 65.380 > 3 44 Zn 0.33333333333333 0.66666666666667 0.00000000000000 65.380 > 3 45 Zn 0.66666666666667 0.66666666666667 0.00000000000000 65.380 > 3 46 Zn 0.16666666666667 0.16666666666667 0.50000000000000 65.380 > 3 47 Zn 0.50000000000000 0.16666666666667 0.50000000000000 65.380 > 3 48 Zn 0.83333333333333 0.16666666666667 0.50000000000000 65.380 > 3 49 Zn 0.16666666666667 0.50000000000000 0.50000000000000 65.380 > 3 50 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 3 51 Zn 0.83333333333333 0.50000000000000 0.50000000000000 65.380 > 3 52 Zn 0.16666666666667 0.83333333333333 0.50000000000000 65.380 > 3 53 Zn 0.50000000000000 0.83333333333333 0.50000000000000 65.380 > 3 54 Zn 0.83333333333333 0.83333333333333 0.50000000000000 65.380 > 3 *55 Sr 0.16666666666667 0.16666666666667 0.15841774249344 87.620 > 4 56 Sr 0.50000000000000 0.16666666666667 0.15841774249344 87.620 > 4 57 Sr 0.83333333333333 0.16666666666667 0.15841774249344 87.620 > 4 58 Sr 0.16666666666667 0.50000000000000 0.15841774249344 87.620 > 4 59 Sr 0.50000000000000 0.50000000000000 0.15841774249344 87.620 > 4 60 Sr 0.83333333333333 0.50000000000000 0.15841774249344 87.620 > 4 61 Sr 0.16666666666667 0.83333333333333 0.15841774249344 87.620 > 4 62 Sr 0.50000000000000 0.83333333333333 0.15841774249344 87.620 > 4 63 Sr 0.83333333333333 0.83333333333333 0.15841774249344 87.620 > 4 64 Sr 0.00000000000000 0.00000000000000 0.34158225750656 87.620 > 5 65 Sr 0.33333333333333 0.00000000000000 0.34158225750656 87.620 > 5 66 Sr 0.66666666666667 0.00000000000000 0.34158225750656 87.620 > 5 67 Sr 0.00000000000000 0.33333333333333 0.34158225750656 87.620 > 5 68 Sr 0.33333333333333 0.33333333333333 0.34158225750656 87.620 > 5 69 Sr 0.66666666666667 0.33333333333333 0.34158225750656 87.620 > 5 70 Sr 0.00000000000000 0.66666666666667 0.34158225750656 87.620 > 5 71 Sr 0.33333333333333 0.66666666666667 0.34158225750656 87.620 > 5 72 Sr 0.66666666666667 0.66666666666667 0.34158225750656 87.620 > 5 73 Sr 0.00000000000000 0.00000000000000 0.65841774249344 87.620 > 4 74 Sr 0.33333333333333 0.00000000000000 0.65841774249344 87.620 > 4 75 Sr 0.66666666666667 0.00000000000000 0.65841774249344 87.620 > 4 76 Sr 0.00000000000000 0.33333333333333 0.65841774249344 87.620 > 4 77 Sr 0.33333333333333 0.33333333333333 0.65841774249344 87.620 > 4 78 Sr 0.66666666666667 0.33333333333333 0.65841774249344 87.620 > 4 79 Sr 0.00000000000000 0.66666666666667 0.65841774249344 87.620 > 4 80 Sr 0.33333333333333 0.66666666666667 0.65841774249344 87.620 > 4 81 Sr 0.66666666666667 0.66666666666667 0.65841774249344 87.620 > 4 82 Sr 0.16666666666667 0.16666666666667 0.84158225750656 87.620 > 5 83 Sr 0.50000000000000 0.16666666666667 0.84158225750656 87.620 > 5 84 Sr 0.83333333333333 0.16666666666667 0.84158225750656 87.620 > 5 85 Sr 0.16666666666667 0.50000000000000 0.84158225750656 87.620 > 5 86 Sr 0.50000000000000 0.50000000000000 0.84158225750656 87.620 > 5 87 Sr 0.83333333333333 0.50000000000000 0.84158225750656 87.620 > 5 88 Sr 0.16666666666667 0.83333333333333 0.84158225750656 87.620 > 5 89 Sr 0.50000000000000 0.83333333333333 0.84158225750656 87.620 > 5 90 Sr 0.83333333333333 0.83333333333333 0.84158225750656 87.620 > 5 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.7959943 0.0000000 0.0000000 0.0000000 5.7959943 0.0000000 0.0000000 0.0000000 8.2978584 -------------------------- Born effective charges -------------------------- 1 N -2.3540686 0.0000000 0.0000000 0.0000000 -2.3540686 0.0000000 0.0000000 0.0000000 -4.0457251 2 N -2.3540686 0.0000000 0.0000000 0.0000000 -2.3540686 0.0000000 0.0000000 0.0000000 -4.0457251 3 Zn -0.2442319 0.0000000 0.0000000 0.0000000 -0.2442319 0.0000000 0.0000000 0.0000000 2.3571653 4 Sr 2.4761845 0.0000000 0.0000000 0.0000000 2.4761845 0.0000000 0.0000000 0.0000000 2.8671424 5 Sr 2.4761845 0.0000000 0.0000000 0.0000000 2.4761845 0.0000000 0.0000000 0.0000000 2.8671424 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 270/270 Permutation basis: 2562/2562 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 192 Number of blocks in projector: 192 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 54 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 48 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 16 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (192, 186), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (16, 16), data: True |-- (48, 48), data: True |-- (54, 51), data: True |-- (72, 69), data: True ----- Solver_atoms: 1 -- 90 / 90 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 80 / 80 - Time: 0.094 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.099 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 270/270 Permutation basis: 2562/2562 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 192 Number of blocks in projector: 192 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 54 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 48 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 16 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (192, 186), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (16, 16), data: True |-- (48, 48), data: True |-- (54, 51), data: True |-- (72, 69), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:17:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:17:37]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -1.913187490000000 1.913187490000000 6.356422645000000 b 1.913187490000000 -1.913187490000000 6.356422645000000 c 1.913187490000000 1.913187490000000 -6.356422645000000 Atomic positions (fractional): 1 N 0.85656261649248 0.85656261649248 0.00000000000000 14.007 2 N 0.14343738350752 0.14343738350752 0.00000000000000 14.007 3 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 4 Sr 0.65841774249344 0.65841774249344 0.00000000000000 87.620 5 Sr 0.34158225750656 0.34158225750656 0.00000000000000 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.479124940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.479124940000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.712845290000001 Atomic positions (fractional): 1 N 0.16666666666667 0.16666666666667 0.35656261649248 14.007 > 1 2 N 0.50000000000000 0.16666666666667 0.35656261649248 14.007 > 1 3 N 0.83333333333333 0.16666666666667 0.35656261649248 14.007 > 1 4 N 0.16666666666667 0.50000000000000 0.35656261649248 14.007 > 1 5 N 0.50000000000000 0.50000000000000 0.35656261649248 14.007 > 1 6 N 0.83333333333333 0.50000000000000 0.35656261649248 14.007 > 1 7 N 0.16666666666667 0.83333333333333 0.35656261649248 14.007 > 1 8 N 0.50000000000000 0.83333333333333 0.35656261649248 14.007 > 1 9 N 0.83333333333333 0.83333333333333 0.35656261649248 14.007 > 1 10 N 0.00000000000000 0.00000000000000 0.14343738350752 14.007 > 10 11 N 0.33333333333333 0.00000000000000 0.14343738350752 14.007 > 10 12 N 0.66666666666667 0.00000000000000 0.14343738350752 14.007 > 10 13 N 0.00000000000000 0.33333333333333 0.14343738350752 14.007 > 10 14 N 0.33333333333333 0.33333333333333 0.14343738350752 14.007 > 10 15 N 0.66666666666667 0.33333333333333 0.14343738350752 14.007 > 10 16 N 0.00000000000000 0.66666666666667 0.14343738350752 14.007 > 10 17 N 0.33333333333333 0.66666666666667 0.14343738350752 14.007 > 10 18 N 0.66666666666667 0.66666666666667 0.14343738350752 14.007 > 10 19 N 0.00000000000000 0.00000000000000 0.85656261649248 14.007 > 1 20 N 0.33333333333333 0.00000000000000 0.85656261649248 14.007 > 1 21 N 0.66666666666667 0.00000000000000 0.85656261649248 14.007 > 1 22 N 0.00000000000000 0.33333333333333 0.85656261649248 14.007 > 1 23 N 0.33333333333333 0.33333333333333 0.85656261649248 14.007 > 1 24 N 0.66666666666667 0.33333333333333 0.85656261649248 14.007 > 1 25 N 0.00000000000000 0.66666666666667 0.85656261649248 14.007 > 1 26 N 0.33333333333333 0.66666666666667 0.85656261649248 14.007 > 1 27 N 0.66666666666667 0.66666666666667 0.85656261649248 14.007 > 1 28 N 0.16666666666667 0.16666666666667 0.64343738350752 14.007 > 10 29 N 0.50000000000000 0.16666666666667 0.64343738350752 14.007 > 10 30 N 0.83333333333333 0.16666666666667 0.64343738350752 14.007 > 10 31 N 0.16666666666667 0.50000000000000 0.64343738350752 14.007 > 10 32 N 0.50000000000000 0.50000000000000 0.64343738350752 14.007 > 10 33 N 0.83333333333333 0.50000000000000 0.64343738350752 14.007 > 10 34 N 0.16666666666667 0.83333333333333 0.64343738350752 14.007 > 10 35 N 0.50000000000000 0.83333333333333 0.64343738350752 14.007 > 10 36 N 0.83333333333333 0.83333333333333 0.64343738350752 14.007 > 10 37 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 37 38 Zn 0.33333333333333 0.00000000000000 0.00000000000000 65.380 > 37 39 Zn 0.66666666666667 0.00000000000000 0.00000000000000 65.380 > 37 40 Zn 0.00000000000000 0.33333333333333 0.00000000000000 65.380 > 37 41 Zn 0.33333333333333 0.33333333333333 0.00000000000000 65.380 > 37 42 Zn 0.66666666666667 0.33333333333333 0.00000000000000 65.380 > 37 43 Zn 0.00000000000000 0.66666666666667 0.00000000000000 65.380 > 37 44 Zn 0.33333333333333 0.66666666666667 0.00000000000000 65.380 > 37 45 Zn 0.66666666666667 0.66666666666667 0.00000000000000 65.380 > 37 46 Zn 0.16666666666667 0.16666666666667 0.50000000000000 65.380 > 37 47 Zn 0.50000000000000 0.16666666666667 0.50000000000000 65.380 > 37 48 Zn 0.83333333333333 0.16666666666667 0.50000000000000 65.380 > 37 49 Zn 0.16666666666667 0.50000000000000 0.50000000000000 65.380 > 37 50 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 37 51 Zn 0.83333333333333 0.50000000000000 0.50000000000000 65.380 > 37 52 Zn 0.16666666666667 0.83333333333333 0.50000000000000 65.380 > 37 53 Zn 0.50000000000000 0.83333333333333 0.50000000000000 65.380 > 37 54 Zn 0.83333333333333 0.83333333333333 0.50000000000000 65.380 > 37 55 Sr 0.16666666666667 0.16666666666667 0.15841774249344 87.620 > 55 56 Sr 0.50000000000000 0.16666666666667 0.15841774249344 87.620 > 55 57 Sr 0.83333333333333 0.16666666666667 0.15841774249344 87.620 > 55 58 Sr 0.16666666666667 0.50000000000000 0.15841774249344 87.620 > 55 59 Sr 0.50000000000000 0.50000000000000 0.15841774249344 87.620 > 55 60 Sr 0.83333333333333 0.50000000000000 0.15841774249344 87.620 > 55 61 Sr 0.16666666666667 0.83333333333333 0.15841774249344 87.620 > 55 62 Sr 0.50000000000000 0.83333333333333 0.15841774249344 87.620 > 55 63 Sr 0.83333333333333 0.83333333333333 0.15841774249344 87.620 > 55 64 Sr 0.00000000000000 0.00000000000000 0.34158225750656 87.620 > 64 65 Sr 0.33333333333333 0.00000000000000 0.34158225750656 87.620 > 64 66 Sr 0.66666666666667 0.00000000000000 0.34158225750656 87.620 > 64 67 Sr 0.00000000000000 0.33333333333333 0.34158225750656 87.620 > 64 68 Sr 0.33333333333333 0.33333333333333 0.34158225750656 87.620 > 64 69 Sr 0.66666666666667 0.33333333333333 0.34158225750656 87.620 > 64 70 Sr 0.00000000000000 0.66666666666667 0.34158225750656 87.620 > 64 71 Sr 0.33333333333333 0.66666666666667 0.34158225750656 87.620 > 64 72 Sr 0.66666666666667 0.66666666666667 0.34158225750656 87.620 > 64 73 Sr 0.00000000000000 0.00000000000000 0.65841774249344 87.620 > 55 74 Sr 0.33333333333333 0.00000000000000 0.65841774249344 87.620 > 55 75 Sr 0.66666666666667 0.00000000000000 0.65841774249344 87.620 > 55 76 Sr 0.00000000000000 0.33333333333333 0.65841774249344 87.620 > 55 77 Sr 0.33333333333333 0.33333333333333 0.65841774249344 87.620 > 55 78 Sr 0.66666666666667 0.33333333333333 0.65841774249344 87.620 > 55 79 Sr 0.00000000000000 0.66666666666667 0.65841774249344 87.620 > 55 80 Sr 0.33333333333333 0.66666666666667 0.65841774249344 87.620 > 55 81 Sr 0.66666666666667 0.66666666666667 0.65841774249344 87.620 > 55 82 Sr 0.16666666666667 0.16666666666667 0.84158225750656 87.620 > 64 83 Sr 0.50000000000000 0.16666666666667 0.84158225750656 87.620 > 64 84 Sr 0.83333333333333 0.16666666666667 0.84158225750656 87.620 > 64 85 Sr 0.16666666666667 0.50000000000000 0.84158225750656 87.620 > 64 86 Sr 0.50000000000000 0.50000000000000 0.84158225750656 87.620 > 64 87 Sr 0.83333333333333 0.50000000000000 0.84158225750656 87.620 > 64 88 Sr 0.16666666666667 0.83333333333333 0.84158225750656 87.620 > 64 89 Sr 0.50000000000000 0.83333333333333 0.84158225750656 87.620 > 64 90 Sr 0.83333333333333 0.83333333333333 0.84158225750656 87.620 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.7959943 0.0000000 0.0000000 0.0000000 5.7959943 0.0000000 0.0000000 0.0000000 8.2978584 -------------------------- Born effective charges -------------------------- 1 N -2.3540686 0.0000000 0.0000000 0.0000000 -2.3540686 0.0000000 0.0000000 0.0000000 -4.0457251 2 N -2.3540686 0.0000000 0.0000000 0.0000000 -2.3540686 0.0000000 0.0000000 0.0000000 -4.0457251 3 Zn -0.2442319 0.0000000 0.0000000 0.0000000 -0.2442319 0.0000000 0.0000000 0.0000000 2.3571653 4 Sr 2.4761845 0.0000000 0.0000000 0.0000000 2.4761845 0.0000000 0.0000000 0.0000000 2.8671424 5 Sr 2.4761845 0.0000000 0.0000000 0.0000000 2.4761845 0.0000000 0.0000000 0.0000000 2.8671424 ---------------------------------------------------------------------------- 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 (zxx) -0.00000000 (zxx) -0.00000000 (zxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:17:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:17:40]------------------------- 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 -1.913187490000000 1.913187490000000 6.356422645000000 b 1.913187490000000 -1.913187490000000 6.356422645000000 c 1.913187490000000 1.913187490000000 -6.356422645000000 Atomic positions (fractional): 1 N 0.85656261649248 0.85656261649248 0.00000000000000 14.007 2 N 0.14343738350752 0.14343738350752 0.00000000000000 14.007 3 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 4 Sr 0.65841774249344 0.65841774249344 0.00000000000000 87.620 5 Sr 0.34158225750656 0.34158225750656 0.00000000000000 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.479124940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.479124940000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.712845290000001 Atomic positions (fractional): 1 N 0.16666666666667 0.16666666666667 0.35656261649248 14.007 > 1 2 N 0.50000000000000 0.16666666666667 0.35656261649248 14.007 > 1 3 N 0.83333333333333 0.16666666666667 0.35656261649248 14.007 > 1 4 N 0.16666666666667 0.50000000000000 0.35656261649248 14.007 > 1 5 N 0.50000000000000 0.50000000000000 0.35656261649248 14.007 > 1 6 N 0.83333333333333 0.50000000000000 0.35656261649248 14.007 > 1 7 N 0.16666666666667 0.83333333333333 0.35656261649248 14.007 > 1 8 N 0.50000000000000 0.83333333333333 0.35656261649248 14.007 > 1 9 N 0.83333333333333 0.83333333333333 0.35656261649248 14.007 > 1 10 N 0.00000000000000 0.00000000000000 0.14343738350752 14.007 > 10 11 N 0.33333333333333 0.00000000000000 0.14343738350752 14.007 > 10 12 N 0.66666666666667 0.00000000000000 0.14343738350752 14.007 > 10 13 N 0.00000000000000 0.33333333333333 0.14343738350752 14.007 > 10 14 N 0.33333333333333 0.33333333333333 0.14343738350752 14.007 > 10 15 N 0.66666666666667 0.33333333333333 0.14343738350752 14.007 > 10 16 N 0.00000000000000 0.66666666666667 0.14343738350752 14.007 > 10 17 N 0.33333333333333 0.66666666666667 0.14343738350752 14.007 > 10 18 N 0.66666666666667 0.66666666666667 0.14343738350752 14.007 > 10 19 N 0.00000000000000 0.00000000000000 0.85656261649248 14.007 > 1 20 N 0.33333333333333 0.00000000000000 0.85656261649248 14.007 > 1 21 N 0.66666666666667 0.00000000000000 0.85656261649248 14.007 > 1 22 N 0.00000000000000 0.33333333333333 0.85656261649248 14.007 > 1 23 N 0.33333333333333 0.33333333333333 0.85656261649248 14.007 > 1 24 N 0.66666666666667 0.33333333333333 0.85656261649248 14.007 > 1 25 N 0.00000000000000 0.66666666666667 0.85656261649248 14.007 > 1 26 N 0.33333333333333 0.66666666666667 0.85656261649248 14.007 > 1 27 N 0.66666666666667 0.66666666666667 0.85656261649248 14.007 > 1 28 N 0.16666666666667 0.16666666666667 0.64343738350752 14.007 > 10 29 N 0.50000000000000 0.16666666666667 0.64343738350752 14.007 > 10 30 N 0.83333333333333 0.16666666666667 0.64343738350752 14.007 > 10 31 N 0.16666666666667 0.50000000000000 0.64343738350752 14.007 > 10 32 N 0.50000000000000 0.50000000000000 0.64343738350752 14.007 > 10 33 N 0.83333333333333 0.50000000000000 0.64343738350752 14.007 > 10 34 N 0.16666666666667 0.83333333333333 0.64343738350752 14.007 > 10 35 N 0.50000000000000 0.83333333333333 0.64343738350752 14.007 > 10 36 N 0.83333333333333 0.83333333333333 0.64343738350752 14.007 > 10 37 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 37 38 Zn 0.33333333333333 0.00000000000000 0.00000000000000 65.380 > 37 39 Zn 0.66666666666667 0.00000000000000 0.00000000000000 65.380 > 37 40 Zn 0.00000000000000 0.33333333333333 0.00000000000000 65.380 > 37 41 Zn 0.33333333333333 0.33333333333333 0.00000000000000 65.380 > 37 42 Zn 0.66666666666667 0.33333333333333 0.00000000000000 65.380 > 37 43 Zn 0.00000000000000 0.66666666666667 0.00000000000000 65.380 > 37 44 Zn 0.33333333333333 0.66666666666667 0.00000000000000 65.380 > 37 45 Zn 0.66666666666667 0.66666666666667 0.00000000000000 65.380 > 37 46 Zn 0.16666666666667 0.16666666666667 0.50000000000000 65.380 > 37 47 Zn 0.50000000000000 0.16666666666667 0.50000000000000 65.380 > 37 48 Zn 0.83333333333333 0.16666666666667 0.50000000000000 65.380 > 37 49 Zn 0.16666666666667 0.50000000000000 0.50000000000000 65.380 > 37 50 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 37 51 Zn 0.83333333333333 0.50000000000000 0.50000000000000 65.380 > 37 52 Zn 0.16666666666667 0.83333333333333 0.50000000000000 65.380 > 37 53 Zn 0.50000000000000 0.83333333333333 0.50000000000000 65.380 > 37 54 Zn 0.83333333333333 0.83333333333333 0.50000000000000 65.380 > 37 55 Sr 0.16666666666667 0.16666666666667 0.15841774249344 87.620 > 55 56 Sr 0.50000000000000 0.16666666666667 0.15841774249344 87.620 > 55 57 Sr 0.83333333333333 0.16666666666667 0.15841774249344 87.620 > 55 58 Sr 0.16666666666667 0.50000000000000 0.15841774249344 87.620 > 55 59 Sr 0.50000000000000 0.50000000000000 0.15841774249344 87.620 > 55 60 Sr 0.83333333333333 0.50000000000000 0.15841774249344 87.620 > 55 61 Sr 0.16666666666667 0.83333333333333 0.15841774249344 87.620 > 55 62 Sr 0.50000000000000 0.83333333333333 0.15841774249344 87.620 > 55 63 Sr 0.83333333333333 0.83333333333333 0.15841774249344 87.620 > 55 64 Sr 0.00000000000000 0.00000000000000 0.34158225750656 87.620 > 64 65 Sr 0.33333333333333 0.00000000000000 0.34158225750656 87.620 > 64 66 Sr 0.66666666666667 0.00000000000000 0.34158225750656 87.620 > 64 67 Sr 0.00000000000000 0.33333333333333 0.34158225750656 87.620 > 64 68 Sr 0.33333333333333 0.33333333333333 0.34158225750656 87.620 > 64 69 Sr 0.66666666666667 0.33333333333333 0.34158225750656 87.620 > 64 70 Sr 0.00000000000000 0.66666666666667 0.34158225750656 87.620 > 64 71 Sr 0.33333333333333 0.66666666666667 0.34158225750656 87.620 > 64 72 Sr 0.66666666666667 0.66666666666667 0.34158225750656 87.620 > 64 73 Sr 0.00000000000000 0.00000000000000 0.65841774249344 87.620 > 55 74 Sr 0.33333333333333 0.00000000000000 0.65841774249344 87.620 > 55 75 Sr 0.66666666666667 0.00000000000000 0.65841774249344 87.620 > 55 76 Sr 0.00000000000000 0.33333333333333 0.65841774249344 87.620 > 55 77 Sr 0.33333333333333 0.33333333333333 0.65841774249344 87.620 > 55 78 Sr 0.66666666666667 0.33333333333333 0.65841774249344 87.620 > 55 79 Sr 0.00000000000000 0.66666666666667 0.65841774249344 87.620 > 55 80 Sr 0.33333333333333 0.66666666666667 0.65841774249344 87.620 > 55 81 Sr 0.66666666666667 0.66666666666667 0.65841774249344 87.620 > 55 82 Sr 0.16666666666667 0.16666666666667 0.84158225750656 87.620 > 64 83 Sr 0.50000000000000 0.16666666666667 0.84158225750656 87.620 > 64 84 Sr 0.83333333333333 0.16666666666667 0.84158225750656 87.620 > 64 85 Sr 0.16666666666667 0.50000000000000 0.84158225750656 87.620 > 64 86 Sr 0.50000000000000 0.50000000000000 0.84158225750656 87.620 > 64 87 Sr 0.83333333333333 0.50000000000000 0.84158225750656 87.620 > 64 88 Sr 0.16666666666667 0.83333333333333 0.84158225750656 87.620 > 64 89 Sr 0.50000000000000 0.83333333333333 0.84158225750656 87.620 > 64 90 Sr 0.83333333333333 0.83333333333333 0.84158225750656 87.620 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.7959943 0.0000000 0.0000000 0.0000000 5.7959943 0.0000000 0.0000000 0.0000000 8.2978584 -------------------------- Born effective charges -------------------------- 1 N -2.3540686 0.0000000 0.0000000 0.0000000 -2.3540686 0.0000000 0.0000000 0.0000000 -4.0457251 2 N -2.3540686 0.0000000 0.0000000 0.0000000 -2.3540686 0.0000000 0.0000000 0.0000000 -4.0457251 3 Zn -0.2442319 0.0000000 0.0000000 0.0000000 -0.2442319 0.0000000 0.0000000 0.0000000 2.3571653 4 Sr 2.4761845 0.0000000 0.0000000 0.0000000 2.4761845 0.0000000 0.0000000 0.0000000 2.8671424 5 Sr 2.4761845 0.0000000 0.0000000 0.0000000 2.4761845 0.0000000 0.0000000 0.0000000 2.8671424 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zxx) -0.00000000 (zxx) -0.00000000 (zxx) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 13 104 ] Grid generation matrix: [ 0 13 13 ] [ 13 0 13 ] [ 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: 0.92, Number of G-points: 295, Lambda: 0.25 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/140) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 3.298 ( 0.000 0.000 0.000) 0.000 3.298 ( 0.000 0.000 0.000) 0.000 3.963 ( 0.000 0.000 0.000) 0.000 3.963 ( 0.000 0.000 0.000) 0.000 5.043 ( 0.000 0.000 0.000) 0.000 5.814 ( 0.000 0.000 0.000) 0.000 5.821 ( 0.000 0.000 0.000) 0.000 5.821 ( 0.000 0.000 0.000) 0.000 7.520 ( 0.000 0.000 0.000) 0.000 7.520 ( 0.000 0.000 0.000) 0.000 19.709 ( 0.000 0.000 0.000) 0.000 19.810 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/140) ======================= q-point: ( 0.00 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.559 ( 14.124 14.124 0.000) 19.975 0.799 ( 19.481 19.481 0.000) 27.550 1.447 ( 34.252 34.252 0.000) 48.440 3.435 ( 4.728 4.728 0.000) 6.687 3.490 ( 8.755 8.755 0.000) 12.381 4.003 ( 1.807 1.807 0.000) 2.555 4.462 ( -6.694 -6.694 0.000) 9.467 5.143 ( 3.525 3.525 0.000) 4.986 5.565 ( -3.161 -3.161 0.000) 4.470 6.024 ( 9.760 9.760 0.000) 13.803 6.588 ( 26.880 26.880 0.000) 38.015 7.617 ( 4.779 4.779 0.000) 6.758 11.301 ( 0.649 0.649 0.000) 0.917 19.716 ( 0.307 0.307 0.000) 0.434 19.764 ( -2.172 -2.172 0.000) 3.071 ======================= Grid point 2 (3/140) ======================= q-point: ( 0.00 0.00 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.123 ( 13.745 13.745 0.000) 19.439 1.543 ( 17.143 17.143 0.000) 24.244 2.691 ( 26.913 26.913 0.000) 38.060 3.571 ( 1.953 1.953 0.000) 2.762 3.916 ( 11.443 11.443 0.000) 16.183 4.088 ( 2.211 2.211 0.000) 3.127 4.166 ( -7.458 -7.458 0.000) 10.548 5.260 ( 1.980 1.980 0.000) 2.800 5.465 ( -2.484 -2.484 0.000) 3.513 6.549 ( 15.418 15.418 0.000) 21.804 7.775 ( 28.585 28.585 0.000) 40.425 7.891 ( 8.560 8.560 0.000) 12.106 11.284 ( -2.215 -2.215 0.000) 3.132 19.646 ( -3.593 -3.593 0.000) 5.081 19.730 ( 0.358 0.358 0.000) 0.507 ======================= Grid point 3 (4/140) ======================= q-point: ( 0.00 0.00 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.658 ( 12.822 12.822 0.000) 18.133 2.147 ( 12.623 12.623 0.000) 17.851 3.522 ( 11.365 11.365 0.000) 16.072 3.615 ( 0.589 0.589 0.000) 0.834 3.947 ( -0.204 -0.204 0.000) 0.289 4.170 ( 1.814 1.814 0.000) 2.566 4.352 ( 9.819 9.819 0.000) 13.887 5.290 ( -0.527 -0.527 0.000) 0.746 5.339 ( -3.857 -3.857 0.000) 5.455 7.188 ( 15.542 15.542 0.000) 21.980 8.277 ( 10.250 10.250 0.000) 14.495 8.656 ( 13.498 13.498 0.000) 19.089 11.073 ( -8.720 -8.720 0.000) 12.332 19.483 ( -4.463 -4.463 0.000) 6.311 19.750 ( 0.748 0.748 0.000) 1.058 ======================= Grid point 4 (5/140) ======================= q-point: ( 0.00 0.00 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.149 ( 11.490 11.490 0.000) 16.249 2.548 ( 7.390 7.390 0.000) 10.451 3.553 ( -2.721 -2.721 0.000) 3.848 3.642 ( 1.006 1.006 0.000) 1.423 4.228 ( 7.467 7.467 0.000) 10.560 4.235 ( 1.459 1.459 0.000) 2.063 4.685 ( 6.636 6.636 0.000) 9.385 5.161 ( -4.833 -4.833 0.000) 6.836 5.223 ( -2.608 -2.608 0.000) 3.688 7.749 ( 11.973 11.973 0.000) 16.933 8.679 ( 9.303 9.303 0.000) 13.157 8.815 ( -5.040 -5.040 0.000) 7.127 10.584 ( -15.109 -15.109 0.000) 21.367 19.291 ( -5.005 -5.005 0.000) 7.078 19.796 ( 1.557 1.557 0.000) 2.201 ======================= Grid point 5 (6/140) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.565 ( 8.884 8.884 0.000) 12.564 2.758 ( 3.352 3.352 0.000) 4.741 3.501 ( 0.384 0.384 0.000) 0.543 3.707 ( 2.183 2.183 0.000) 3.087 4.287 ( 1.113 1.113 0.000) 1.575 4.376 ( -0.051 -0.051 0.000) 0.073 4.886 ( 3.451 3.451 0.000) 4.880 4.972 ( -4.210 -4.210 0.000) 5.954 5.116 ( -2.151 -2.151 0.000) 3.042 8.135 ( 7.153 7.153 0.000) 10.116 8.369 ( -14.852 -14.852 0.000) 21.004 8.996 ( 6.209 6.209 0.000) 8.781 9.938 ( -15.598 -15.598 0.000) 22.059 19.096 ( -4.399 -4.399 0.000) 6.221 19.867 ( 1.788 1.788 0.000) 2.528 ======================= Grid point 6 (7/140) ======================= q-point: ( 0.00 0.00 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.827 ( 3.612 3.612 0.000) 5.109 2.839 ( 0.898 0.898 0.000) 1.269 3.556 ( 1.486 1.486 0.000) 2.101 3.792 ( 1.484 1.484 0.000) 2.099 4.296 ( -2.313 -2.313 0.000) 3.270 4.320 ( 0.446 0.446 0.000) 0.631 4.850 ( -1.630 -1.630 0.000) 2.306 4.973 ( 1.003 1.003 0.000) 1.418 5.067 ( -0.474 -0.474 0.000) 0.670 7.844 ( -8.382 -8.382 0.000) 11.854 8.325 ( 2.340 2.340 0.000) 3.309 9.166 ( 2.132 2.132 0.000) 3.015 9.458 ( -6.806 -6.806 0.000) 9.625 18.964 ( -1.818 -1.818 0.000) 2.570 19.923 ( 0.805 0.805 0.000) 1.139 ======================= Grid point 13 (8/140) ======================= q-point: (-0.24 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.639 ( -0.000 -17.507 -25.577) 30.995 1.850 ( -0.000 -24.303 -4.266) 24.675 2.835 ( -0.000 -33.877 -11.758) 35.859 3.309 ( 0.000 -1.213 6.048) 6.168 3.919 ( 0.000 -2.203 13.822) 13.997 3.950 ( -0.000 2.714 -2.673) 3.809 4.145 ( -0.000 -3.455 -3.318) 4.790 5.298 ( 0.000 -7.542 7.772) 10.829 5.725 ( -0.000 2.661 -10.266) 10.606 6.264 ( -0.000 -13.880 3.404) 14.292 7.978 ( -0.000 -11.385 -2.450) 11.646 8.322 ( -0.000 -55.734 0.180) 55.734 10.929 ( 0.000 -17.940 38.951) 42.883 19.514 ( -0.000 4.263 -1.700) 4.590 20.387 ( -0.000 11.837 -40.174) 41.882 ======================= Grid point 14 (9/140) ======================= q-point: (-0.24 -0.01 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.344 ( 6.842 -17.722 -20.124) 27.674 1.425 ( 5.850 -19.753 -23.918) 31.567 2.285 ( 18.976 -34.677 -11.982) 41.305 3.386 ( 10.753 -1.230 7.144) 12.968 3.682 ( -0.736 -15.615 8.892) 17.985 4.047 ( 2.290 4.410 2.982) 5.795 4.156 ( -0.586 -0.326 0.748) 1.005 5.164 ( 0.485 -4.988 6.770) 8.423 5.782 ( -5.684 8.309 -15.597) 18.564 6.170 ( 14.082 -11.078 5.224) 18.663 7.325 ( 13.593 -48.082 1.807) 49.999 7.816 ( 4.947 -9.562 -4.637) 11.722 10.544 ( 10.711 -25.649 59.646) 65.805 19.602 ( -4.157 7.408 -6.167) 10.497 20.624 ( -9.868 19.034 -54.104) 58.197 ======================= Grid point 17 (10/140) ======================= q-point: (-0.24 -0.01 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.009 ( 18.542 0.171 -14.284) 23.407 2.349 ( 20.776 3.798 -5.692) 21.874 3.336 ( 2.675 4.074 1.137) 5.004 3.476 ( 9.041 8.212 -8.435) 14.844 3.832 ( -1.395 -1.993 7.045) 7.453 3.934 ( -0.992 2.817 5.930) 6.639 4.301 ( 4.742 3.335 -5.726) 8.148 5.431 ( 8.389 -3.379 8.634) 12.503 5.670 ( 1.354 -4.602 -7.407) 8.825 6.664 ( 11.786 11.725 3.033) 16.899 8.251 ( 10.935 4.388 -2.176) 11.982 9.317 ( 43.251 -4.766 -0.807) 43.520 11.144 ( 7.697 -5.664 20.251) 22.393 19.446 ( -0.776 -2.136 2.312) 3.242 20.185 ( -5.386 -2.606 -26.061) 26.739 ======================= Grid point 18 (11/140) ======================= q-point: (-0.24 -0.01 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.374 ( 16.479 0.750 -4.981) 17.231 2.805 ( 17.792 2.378 -9.272) 20.203 3.364 ( -6.425 2.965 2.890) 7.643 3.581 ( -3.522 5.464 -3.752) 7.506 3.894 ( -2.724 5.172 0.967) 5.925 4.085 ( 7.330 4.474 5.203) 10.041 4.430 ( -0.322 5.403 -3.921) 6.684 5.462 ( 5.401 -8.395 6.322) 11.816 5.587 ( 2.637 -7.366 -5.154) 9.369 7.129 ( 5.666 15.557 2.705) 16.776 8.569 ( 8.244 7.356 -1.572) 11.160 9.759 ( 23.062 -18.260 -1.597) 29.460 10.990 ( -1.058 -16.072 9.160) 18.529 19.374 ( -0.333 -4.355 2.424) 4.995 20.074 ( 0.384 -3.261 -13.704) 14.092 ======================= Grid point 19 (12/140) ======================= q-point: (-0.24 -0.01 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.683 ( 12.379 0.734 2.661) 12.683 3.147 ( 14.088 -0.500 -12.176) 18.627 3.288 ( -2.055 0.447 7.152) 7.454 3.666 ( -3.125 8.300 -8.635) 12.378 3.906 ( -7.097 5.635 3.794) 9.824 4.261 ( 3.150 2.550 6.003) 7.243 4.536 ( -2.301 8.463 -2.358) 9.082 5.318 ( -0.275 -9.701 1.529) 9.825 5.468 ( 1.659 -9.479 -2.763) 10.012 7.478 ( -1.619 14.475 0.883) 14.592 8.847 ( 4.292 6.835 0.839) 8.114 9.567 ( 7.404 -27.685 -2.169) 28.740 10.502 ( -5.913 -23.326 3.033) 24.254 19.253 ( -0.786 -6.270 0.943) 6.389 20.065 ( 5.234 -3.684 -3.852) 7.470 ======================= Grid point 20 (13/140) ======================= q-point: ( 0.76 -0.01 -0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.906 ( 9.413 -0.068 6.963) 11.709 3.271 ( -0.888 2.801 9.863) 10.291 3.396 ( 13.319 -5.109 -12.826) 19.183 3.719 ( -8.500 5.757 2.143) 10.488 3.856 ( -4.462 3.829 -5.963) 8.374 4.357 ( 1.807 2.254 11.248) 11.613 4.680 ( -1.129 9.082 -4.008) 9.991 5.110 ( -3.553 -6.111 1.261) 7.180 5.282 ( -0.967 -8.562 -6.006) 10.504 7.633 ( -6.850 9.660 -3.674) 12.399 8.923 ( 4.232 -12.404 8.272) 15.498 9.212 ( 1.027 -6.272 -3.544) 7.277 9.928 ( -2.713 -21.965 -1.754) 22.201 19.118 ( 0.643 -6.125 0.390) 6.171 20.110 ( 7.194 -4.935 1.772) 8.902 ======================= Grid point 21 (14/140) ======================= q-point: ( 0.76 -0.01 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.019 ( 5.939 -5.939 4.878) 9.712 3.304 ( -3.076 3.076 14.817) 15.442 3.479 ( 7.858 -7.858 -9.993) 14.946 3.642 ( -5.934 5.934 7.570) 11.302 3.871 ( -3.009 3.009 -12.386) 13.097 4.403 ( -0.266 0.266 12.940) 12.946 4.806 ( -2.744 2.744 -4.661) 6.064 4.979 ( -2.491 2.491 1.351) 3.773 5.162 ( 2.770 -2.770 -8.259) 9.141 7.642 ( -6.513 6.513 -7.270) 11.734 8.774 ( 12.691 -12.691 9.372) 20.247 9.229 ( -4.614 4.614 2.775) 7.091 9.645 ( 10.804 -10.804 -6.819) 16.732 19.059 ( 3.666 -3.666 0.351) 5.197 20.136 ( 6.591 -6.591 3.543) 9.971 ======================= Grid point 26 (15/140) ======================= q-point: (-0.48 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.736 ( -0.000 -4.783 -3.932) 6.191 2.961 ( -0.000 -10.300 0.880) 10.337 3.167 ( -0.000 5.685 -1.687) 5.930 3.427 ( 0.000 3.909 -0.495) 3.940 3.741 ( 0.000 1.682 0.801) 1.863 4.041 ( -0.000 -3.068 -0.687) 3.144 4.463 ( -0.000 0.247 -0.962) 0.993 5.646 ( 0.000 -5.430 3.822) 6.640 5.865 ( -0.000 -0.427 -1.180) 1.255 6.867 ( -0.000 -3.564 0.635) 3.620 8.518 ( -0.000 -2.532 -0.434) 2.569 10.593 ( -0.000 -10.759 -0.363) 10.765 11.265 ( 0.000 -4.100 3.761) 5.564 19.477 ( -0.000 -0.186 -0.600) 0.629 20.322 ( -0.000 3.707 -5.173) 6.364 ======================= Grid point 27 (16/140) ======================= q-point: (-0.48 -0.02 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.538 ( -1.580 -10.114 -10.755) 14.848 2.824 ( 8.805 -13.917 -4.530) 17.080 3.285 ( 3.891 2.862 -0.536) 4.860 3.538 ( -0.415 5.231 1.203) 5.383 3.815 ( 1.086 3.344 2.656) 4.406 3.964 ( 5.025 -8.359 -5.247) 11.075 4.464 ( 0.199 -0.110 -2.692) 2.701 5.422 ( -4.343 -10.627 8.393) 14.221 5.784 ( -4.681 -2.398 -0.187) 5.263 6.823 ( 8.925 -9.368 2.444) 13.168 8.474 ( 5.118 -6.886 -1.667) 8.740 10.075 ( -9.503 -28.473 -1.363) 30.048 11.010 ( -8.253 -11.291 11.815) 18.308 19.449 ( -2.941 0.774 -2.419) 3.886 20.434 ( -2.870 9.636 -14.251) 17.441 ======================= Grid point 28 (17/140) ======================= q-point: (-0.48 -0.02 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.378 ( 6.141 -8.826 -16.791) 19.938 2.674 ( 6.220 -16.298 -14.935) 22.964 3.448 ( 9.526 -1.560 1.195) 9.727 3.596 ( -2.988 4.545 4.153) 6.843 3.800 ( 5.607 -8.692 5.786) 11.851 3.990 ( 5.625 -3.180 -11.918) 13.557 4.493 ( 4.611 -1.075 -2.906) 5.555 5.116 ( -5.972 -7.912 11.984) 15.552 5.628 ( -6.337 -0.701 1.711) 6.601 6.863 ( 15.773 -11.432 5.916) 20.359 8.457 ( 9.315 -8.784 -4.649) 13.622 9.239 ( -6.733 -33.006 -3.852) 33.905 10.590 ( -6.717 -12.145 20.499) 24.755 19.408 ( -4.997 3.394 -4.320) 7.426 20.563 ( -6.895 12.153 -20.298) 24.643 ======================= Grid point 29 (18/140) ======================= q-point: (-0.48 -0.02 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.422 ( 12.360 -12.360 -12.413) 21.439 2.489 ( 7.151 -7.151 -27.708) 29.496 3.525 ( 12.085 -12.085 3.943) 17.539 3.623 ( -6.635 6.635 -0.944) 9.431 3.782 ( 6.134 -6.134 13.357) 15.926 3.994 ( 7.091 -7.091 -16.125) 18.990 4.562 ( 5.900 -5.900 -4.674) 9.564 4.946 ( -2.045 2.045 15.502) 15.769 5.550 ( -4.130 4.130 2.429) 6.326 6.933 ( 14.586 -14.586 8.799) 22.426 8.502 ( 10.145 -10.145 -7.559) 16.216 8.741 ( 14.860 -14.860 -5.902) 21.828 10.380 ( 3.887 -3.887 25.218) 25.810 19.391 ( -5.326 5.326 -5.108) 9.100 20.620 ( -10.838 10.838 -22.442) 27.176 ======================= Grid point 33 (19/140) ======================= q-point: ( 0.52 -0.02 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.706 ( -5.528 -1.898 4.176) 7.183 3.048 ( -6.943 7.225 -1.102) 10.081 3.206 ( 3.187 3.273 3.048) 5.492 3.447 ( 3.547 2.499 -0.254) 4.346 3.750 ( 1.969 0.849 -1.108) 2.413 4.079 ( -2.799 3.641 1.015) 4.703 4.455 ( 0.453 -0.634 0.557) 0.958 5.592 ( -5.119 -5.185 -3.599) 8.127 5.813 ( -0.448 -4.845 1.082) 4.984 6.953 ( -3.371 8.183 -0.821) 8.888 8.570 ( -2.493 4.935 0.529) 5.554 10.467 ( -10.018 -12.390 0.510) 15.942 11.158 ( -3.538 -10.474 -3.679) 11.651 19.446 ( -0.152 -3.016 0.500) 3.061 20.299 ( 3.543 -2.255 5.058) 6.574 ======================= Grid point 34 (20/140) ======================= q-point: ( 0.52 -0.02 -0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.548 ( -8.086 2.657 12.430) 15.065 2.992 ( -14.687 6.974 8.481) 18.338 3.351 ( 7.626 0.830 1.681) 7.853 3.578 ( -0.362 6.124 -3.201) 6.919 3.848 ( 2.985 2.114 -4.977) 6.177 4.089 ( -5.649 6.570 6.890) 11.070 4.483 ( 1.490 2.239 -0.408) 2.720 5.301 ( -9.380 -7.419 -7.418) 14.073 5.659 ( -1.849 -7.351 0.172) 7.582 7.061 ( -7.951 14.055 -3.811) 16.592 8.612 ( -6.350 8.124 2.613) 10.638 9.803 ( -22.321 -17.047 2.584) 28.205 10.776 ( -6.536 -14.577 -11.092) 19.449 19.367 ( 0.893 -5.013 1.580) 5.331 20.354 ( 8.403 -4.920 13.268) 16.458 ======================= Grid point 35 (21/140) ======================= q-point: ( 0.52 -0.02 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.552 ( -4.561 10.813 18.798) 22.160 2.766 ( -16.129 3.059 16.999) 23.632 3.470 ( 7.995 -5.452 1.431) 9.782 3.701 ( -5.274 10.672 -4.528) 12.736 3.891 ( -3.985 3.930 -10.675) 12.053 4.117 ( -4.738 5.601 12.476) 14.473 4.621 ( 0.745 8.101 0.477) 8.150 4.981 ( -6.121 -7.041 -11.463) 14.780 5.498 ( 0.962 -6.197 -1.112) 6.369 7.187 ( -10.594 15.547 -8.366) 20.589 8.664 ( -6.647 10.990 6.252) 14.285 9.090 ( -18.125 -7.627 6.063) 20.578 10.435 ( -1.591 -8.432 -17.560) 19.544 19.303 ( 3.338 -5.147 2.420) 6.595 20.412 ( 9.582 -7.852 17.695) 21.600 ======================= Grid point 39 (22/140) ======================= q-point: ( 0.28 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.014 ( 0.000 19.505 15.224) 24.743 2.303 ( 0.000 20.709 2.439) 20.852 3.307 ( -0.000 -1.517 -2.916) 3.287 3.372 ( 0.000 17.055 10.934) 20.259 3.872 ( -0.000 -1.329 -12.510) 12.581 3.889 ( -0.000 -3.338 0.760) 3.424 4.267 ( 0.000 5.478 5.556) 7.802 5.466 ( -0.000 9.146 -8.604) 12.557 5.719 ( 0.000 1.511 7.224) 7.381 6.540 ( 0.000 12.959 -2.388) 13.177 8.206 ( 0.000 10.804 1.696) 10.936 9.366 ( 0.000 46.619 0.487) 46.622 11.202 ( -0.000 9.953 -21.507) 23.698 19.468 ( -0.000 -0.730 -1.911) 2.046 20.213 ( 0.000 -5.879 27.093) 27.724 ======================= Grid point 40 (23/140) ======================= q-point: ( 0.28 -0.03 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.385 ( -1.444 18.382 4.444) 18.967 2.735 ( 4.107 17.627 4.352) 18.615 3.284 ( 3.585 -5.152 -0.764) 6.323 3.496 ( 3.277 -4.807 4.966) 7.649 3.830 ( 1.423 -2.640 -0.278) 3.012 4.008 ( 2.940 8.178 -6.866) 11.076 4.356 ( 2.168 0.953 6.017) 6.466 5.598 ( -4.789 6.885 -6.932) 10.881 5.712 ( -4.772 2.853 5.236) 7.637 6.866 ( 9.794 7.874 -1.752) 12.688 8.445 ( 4.612 8.017 1.153) 9.320 10.048 ( -10.058 28.667 1.024) 30.398 11.249 ( -9.167 2.735 -10.612) 14.287 19.444 ( -2.475 0.364 -2.206) 3.336 20.129 ( -2.005 -0.027 15.211) 15.343 ======================= Grid point 41 (24/140) ======================= q-point: ( 0.28 -0.03 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.687 ( -1.104 13.944 -4.733) 14.767 3.133 ( 1.865 13.133 8.807) 15.923 3.241 ( 4.529 -3.628 -4.379) 7.269 3.503 ( 7.246 -4.354 5.839) 10.274 3.808 ( 3.589 -4.930 -1.394) 6.255 4.204 ( 3.351 4.165 -4.444) 6.952 4.404 ( 4.313 -1.903 4.236) 6.338 5.505 ( -8.487 -1.312 0.221) 8.591 5.652 ( -8.488 2.925 -0.038) 8.978 7.192 ( 13.327 0.493 -0.689) 13.354 8.693 ( 7.645 3.869 0.091) 8.569 10.086 ( -22.663 9.099 1.281) 24.455 10.939 ( -19.316 -4.050 -3.868) 20.112 19.370 ( -5.172 -0.096 -0.992) 5.267 20.137 ( -3.269 5.892 4.651) 8.188 ======================= Grid point 42 (25/140) ======================= q-point: (-0.72 -0.03 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.897 ( 0.916 7.907 -12.561) 14.871 3.224 ( 2.036 0.702 -3.515) 4.122 3.447 ( 0.819 8.360 3.255) 9.009 3.587 ( 7.086 -2.594 9.184) 11.886 3.772 ( 3.866 -5.369 0.959) 6.685 4.311 ( 1.904 1.828 -7.153) 7.625 4.493 ( 8.856 -1.819 3.893) 9.843 5.261 ( -8.228 -5.317 -0.522) 9.810 5.472 ( -9.991 -1.444 3.610) 10.721 7.403 ( 12.713 -5.710 2.070) 14.089 8.891 ( 7.789 0.213 -2.590) 8.212 9.625 ( -26.008 -1.814 0.085) 26.071 10.389 ( -23.040 -5.491 1.316) 23.722 19.250 ( -6.667 0.641 -0.666) 6.731 20.212 ( -5.045 9.217 -2.174) 10.730 ======================= Grid point 43 (26/140) ======================= q-point: (-0.72 -0.03 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.082 ( 2.266 6.983 -13.814) 15.644 3.248 ( -0.203 -1.758 -9.673) 9.834 3.483 ( 4.312 -7.636 -11.005) 14.071 3.667 ( -4.347 7.524 13.934) 16.421 3.792 ( 4.943 -2.783 12.009) 13.282 4.367 ( 2.497 -0.911 -9.413) 9.781 4.682 ( 9.165 1.522 2.600) 9.647 4.997 ( -4.086 -7.615 -1.972) 8.864 5.258 ( -6.628 -0.835 8.819) 11.064 7.483 ( 9.716 -8.246 6.047) 14.105 9.001 ( -1.491 3.342 -8.327) 9.096 9.174 ( -7.683 -4.294 -2.111) 9.051 9.926 ( -16.266 2.182 7.400) 18.002 19.156 ( -5.803 3.136 -0.892) 6.656 20.279 ( -7.449 9.376 -5.353) 13.117 ======================= Grid point 49 (27/140) ======================= q-point: ( 0.28 -0.03 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.655 ( -16.316 2.457 24.145) 29.244 1.900 ( -23.779 4.364 8.033) 25.475 2.950 ( -29.719 11.011 8.247) 32.749 3.406 ( -0.671 8.704 -3.684) 9.475 3.911 ( -4.770 -0.207 -11.144) 12.124 3.935 ( 5.586 -2.119 -3.793) 7.077 4.191 ( -4.382 4.441 6.091) 8.720 5.280 ( -6.600 -1.681 -7.906) 10.435 5.676 ( 2.478 -4.331 10.205) 11.360 6.413 ( -12.753 13.672 -4.259) 19.175 8.019 ( -11.961 4.240 2.948) 13.028 8.356 ( -50.597 3.321 0.603) 50.709 10.930 ( -14.059 -0.127 -35.955) 38.606 19.488 ( 3.746 -2.435 0.756) 4.532 20.342 ( 10.319 -4.175 37.977) 39.575 ======================= Grid point 50 (28/140) ======================= q-point: ( 0.28 -0.03 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.538 ( -9.386 9.386 34.262) 36.743 1.627 ( -16.710 16.710 8.245) 25.028 2.752 ( -25.450 25.450 6.188) 36.521 3.577 ( -3.908 3.908 -0.076) 5.527 3.741 ( -9.273 9.273 -12.788) 18.318 3.993 ( 5.829 -5.829 -10.605) 13.432 4.213 ( -4.454 4.454 7.793) 10.021 5.185 ( -1.683 1.683 -7.455) 7.825 5.660 ( 5.745 -5.745 12.682) 15.062 6.480 ( -15.078 15.078 -6.414) 22.268 7.763 ( -29.433 29.433 -0.327) 41.625 7.957 ( -8.944 8.944 6.065) 14.028 10.762 ( -9.699 9.699 -44.129) 46.211 19.506 ( 4.763 -4.763 2.478) 7.178 20.414 ( 10.052 -10.052 43.210) 45.489 ======================= Grid point 52 (29/140) ======================= q-point: ( 0.04 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.403 ( 0.000 21.114 0.000) 21.114 0.649 ( 0.000 31.621 0.000) 31.621 0.987 ( 0.000 48.233 0.000) 48.233 3.319 ( 0.000 1.879 0.000) 1.879 3.455 ( 0.000 13.889 0.000) 13.889 3.959 ( -0.000 -0.424 -0.000) 0.424 4.544 ( -0.000 -7.358 -0.000) 7.358 5.105 ( 0.000 5.301 0.000) 5.301 5.623 ( -0.000 -5.213 -0.000) 5.213 5.881 ( 0.000 5.902 0.000) 5.902 6.328 ( 0.000 35.779 0.000) 35.779 7.576 ( 0.000 5.474 0.000) 5.474 11.294 ( 0.000 1.312 0.000) 1.312 19.714 ( 0.000 0.455 0.000) 0.455 19.787 ( -0.000 -2.216 -0.000) 2.216 ======================= Grid point 53 (30/140) ======================= q-point: ( 0.04 -0.04 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( 6.605 20.584 0.000) 21.617 1.299 ( 6.208 27.055 0.000) 27.758 2.177 ( 22.226 36.632 0.000) 42.848 3.456 ( 8.003 0.067 -0.000) 8.004 3.782 ( 2.051 15.847 0.000) 15.979 4.007 ( 4.852 -1.109 -0.000) 4.977 4.306 ( -5.549 -8.487 -0.000) 10.140 5.235 ( 0.661 5.428 0.000) 5.468 5.523 ( -3.054 -1.036 0.000) 3.225 6.226 ( 14.943 10.695 -0.000) 18.376 7.355 ( 12.989 46.632 0.000) 48.407 7.766 ( 3.758 9.633 0.000) 10.340 11.319 ( -1.231 1.130 0.000) 1.671 19.704 ( -2.085 -3.654 -0.000) 4.207 19.728 ( -0.069 0.953 0.000) 0.956 ======================= Grid point 54 (31/140) ======================= q-point: ( 0.04 -0.04 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.457 ( 7.121 19.130 0.000) 20.412 1.933 ( 8.170 20.522 0.000) 22.088 3.201 ( 18.164 22.434 0.000) 28.865 3.565 ( 4.695 -1.744 -0.000) 5.008 3.996 ( -1.953 -7.214 -0.000) 7.474 4.121 ( 1.850 -0.361 -0.000) 1.885 4.163 ( 7.708 11.340 0.000) 13.712 5.321 ( -2.083 4.177 0.000) 4.668 5.432 ( -4.937 -0.665 0.000) 4.982 6.820 ( 19.797 11.659 -0.000) 22.975 8.098 ( 7.357 11.605 0.000) 13.741 8.450 ( 7.105 36.550 0.000) 37.234 11.232 ( -6.961 -2.959 0.000) 7.564 19.566 ( -3.664 -4.170 -0.000) 5.551 19.748 ( -0.398 1.636 0.000) 1.684 ======================= Grid point 55 (32/140) ======================= q-point: ( 0.04 -0.04 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.966 ( 6.666 17.536 0.000) 18.761 2.420 ( 5.264 14.150 0.000) 15.098 3.591 ( -0.141 -2.619 -0.000) 2.622 3.603 ( 3.088 -1.534 -0.000) 3.448 4.045 ( 9.555 7.317 -0.000) 12.034 4.181 ( 3.569 -0.244 -0.000) 3.577 4.509 ( 9.725 4.983 -0.000) 10.927 5.291 ( -7.448 -0.768 0.000) 7.487 5.312 ( -5.737 2.791 0.000) 6.380 7.420 ( 19.318 7.592 -0.000) 20.756 8.496 ( 8.676 11.131 0.000) 14.113 8.975 ( -9.699 17.327 0.000) 19.857 10.889 ( -14.887 -9.353 0.000) 17.581 19.393 ( -4.989 -4.333 0.000) 6.608 19.785 ( -0.326 2.939 0.000) 2.958 ======================= Grid point 56 (33/140) ======================= q-point: ( 0.04 -0.04 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.420 ( 5.402 15.128 0.000) 16.063 2.716 ( 1.073 9.334 0.000) 9.395 3.503 ( -0.452 -1.979 -0.000) 2.030 3.649 ( 3.629 -0.292 -0.000) 3.640 4.211 ( 5.289 -4.163 -0.000) 6.731 4.346 ( 4.200 4.667 0.000) 6.279 4.739 ( 9.171 -1.215 -0.000) 9.251 5.119 ( -8.590 0.456 0.000) 8.602 5.213 ( -7.434 1.195 0.000) 7.529 7.859 ( 16.511 -1.022 -0.000) 16.543 8.811 ( -24.709 4.521 0.000) 25.120 8.861 ( 7.265 8.514 0.000) 11.192 10.296 ( -19.608 -13.224 0.000) 23.651 19.199 ( -5.649 -3.973 0.000) 6.906 19.853 ( -0.271 4.142 0.000) 4.151 ======================= Grid point 57 (34/140) ======================= q-point: ( 0.04 -0.04 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.765 ( 2.293 10.666 0.000) 10.910 2.858 ( -2.494 6.687 0.000) 7.137 3.519 ( 2.054 1.287 -0.000) 2.424 3.734 ( 4.144 0.376 -0.000) 4.161 4.187 ( 5.599 -9.099 -0.000) 10.684 4.441 ( -3.657 5.490 0.000) 6.596 4.818 ( 5.179 -5.153 -0.000) 7.306 5.006 ( -4.796 2.491 0.000) 5.404 5.099 ( -3.710 -0.605 0.000) 3.759 7.933 ( 3.391 -14.268 -0.000) 14.665 8.449 ( -17.691 10.342 0.000) 20.492 9.115 ( 3.667 5.741 0.000) 6.812 9.678 ( -15.407 -10.231 0.000) 18.495 19.029 ( -4.478 -2.091 0.000) 4.943 19.926 ( -1.093 4.112 0.000) 4.255 ======================= Grid point 58 (35/140) ======================= q-point: ( 0.04 -0.04 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.899 ( -4.885 4.885 0.000) 6.908 2.903 ( -3.813 3.813 0.000) 5.392 3.572 ( 0.007 -0.007 -0.000) 0.010 3.789 ( 1.878 -1.877 -0.000) 2.655 4.128 ( 8.452 -8.452 -0.000) 11.952 4.456 ( -7.339 7.339 0.000) 10.379 4.803 ( 2.839 -2.839 -0.000) 4.015 4.995 ( -0.991 0.991 0.000) 1.401 5.055 ( 0.720 -0.720 -0.000) 1.018 7.736 ( 2.083 -2.083 -0.000) 2.946 8.424 ( -7.259 7.259 0.000) 10.265 9.238 ( -4.982 4.982 0.000) 7.046 9.374 ( 1.447 -1.447 -0.000) 2.047 18.959 ( -1.323 1.323 0.000) 1.872 19.959 ( -2.742 2.742 0.000) 3.878 ======================= Grid point 66 (36/140) ======================= q-point: (-0.20 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.317 ( -0.000 -14.748 -33.705) 36.791 1.330 ( -0.000 -27.175 -6.805) 28.014 2.078 ( -0.000 -39.723 -17.958) 43.594 3.265 ( 0.000 -2.902 8.670) 9.143 3.698 ( 0.000 -16.328 9.192) 18.737 3.995 ( -0.000 1.772 -4.330) 4.679 4.177 ( 0.000 2.983 7.493) 8.065 5.160 ( 0.000 -6.173 6.448) 8.926 5.852 ( -0.000 10.783 -16.549) 19.752 6.006 ( 0.000 -11.284 4.330) 12.086 7.196 ( -0.000 -54.325 2.120) 54.367 7.765 ( -0.000 -9.396 -3.137) 9.906 10.416 ( 0.000 -35.977 66.395) 75.516 19.648 ( -0.000 8.839 -7.446) 11.557 20.741 ( -0.000 26.212 -59.199) 64.743 ======================= Grid point 67 (37/140) ======================= q-point: (-0.20 -0.05 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( 17.484 -17.484 -11.554) 27.293 1.165 ( 11.739 -11.739 -33.156) 37.079 1.644 ( 25.504 -25.504 -26.775) 44.921 3.362 ( 8.229 -8.229 11.352) 16.257 3.367 ( 6.415 -6.415 7.759) 11.937 4.079 ( 2.352 -2.352 -6.196) 7.033 4.155 ( -0.888 0.888 12.279) 12.343 5.084 ( 2.754 -2.754 5.332) 6.603 5.965 ( 9.584 -9.584 5.525) 14.637 6.015 ( -14.216 14.216 -22.816) 30.410 6.513 ( 29.297 -29.297 5.302) 41.771 7.667 ( 5.159 -5.159 -4.572) 8.609 9.865 ( 40.366 -40.366 83.089) 100.810 19.757 ( -6.744 6.744 -9.353) 13.358 21.156 ( -33.051 33.051 -69.913) 84.099 ======================= Grid point 70 (38/140) ======================= q-point: (-0.20 -0.05 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.046 ( 15.768 3.825 -15.232) 22.255 2.428 ( 19.726 3.790 -9.080) 22.044 3.453 ( -0.489 5.779 0.988) 5.883 3.636 ( -0.199 6.073 -4.908) 7.811 3.833 ( 6.298 3.791 4.162) 8.447 4.000 ( 0.865 3.906 8.130) 9.061 4.401 ( 3.390 6.628 -5.297) 9.137 5.335 ( 6.134 -6.031 8.693) 12.230 5.552 ( 0.694 -6.706 -7.624) 10.177 6.974 ( 9.531 17.994 4.653) 20.887 8.374 ( 10.768 7.653 -3.380) 13.636 9.182 ( 33.471 -8.292 -1.678) 34.523 10.983 ( 1.772 -10.062 17.043) 19.870 19.387 ( -1.123 -3.512 3.170) 4.863 20.116 ( -4.267 -4.084 -23.281) 24.019 ======================= Grid point 71 (39/140) ======================= q-point: (-0.20 -0.05 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.423 ( 13.156 4.154 -7.638) 15.770 2.829 ( 16.306 0.117 -11.425) 19.910 3.377 ( -5.512 -1.170 6.152) 8.343 3.711 ( -1.544 6.661 -7.405) 10.079 4.024 ( -3.956 7.004 4.559) 9.246 4.176 ( 5.611 4.322 4.491) 8.387 4.575 ( -1.190 8.832 -2.020) 9.138 5.275 ( 3.990 -9.813 5.789) 12.071 5.428 ( 1.695 -8.122 -5.531) 9.971 7.464 ( 3.131 17.096 4.164) 17.872 8.723 ( 7.691 7.499 -1.741) 10.882 9.340 ( 14.786 -22.590 -3.048) 27.170 10.627 ( -6.386 -19.343 7.352) 21.656 19.276 ( -1.461 -5.261 2.441) 5.981 20.006 ( 0.721 -3.341 -11.394) 11.896 ======================= Grid point 72 (40/140) ======================= q-point: (-0.20 -0.05 0.51) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.721 ( 8.939 3.138 -0.974) 9.524 3.102 ( 14.946 -3.871 -14.262) 21.019 3.296 ( -1.675 0.935 10.060) 10.241 3.815 ( -1.699 6.239 -9.859) 11.790 4.006 ( -8.891 3.830 5.950) 11.363 4.308 ( 2.794 1.596 9.645) 10.168 4.718 ( -2.432 9.002 -2.310) 9.607 5.137 ( 0.849 -7.604 1.787) 7.857 5.285 ( 0.615 -8.384 -5.057) 9.811 7.754 ( -4.716 12.491 0.827) 13.378 8.835 ( 4.247 -16.834 5.036) 18.077 9.133 ( 6.522 -5.767 -6.477) 10.851 10.038 ( -8.023 -21.984 2.460) 23.531 19.127 ( -1.402 -5.979 0.825) 6.196 19.996 ( 4.099 -3.095 -2.896) 5.896 ======================= Grid point 73 (41/140) ======================= q-point: ( 0.80 -0.05 -0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.899 ( 5.493 -0.496 0.461) 5.534 3.263 ( 11.984 -7.238 -13.692) 19.583 3.335 ( 0.094 2.716 11.605) 11.919 3.818 ( -9.908 4.437 12.517) 16.569 3.920 ( -2.223 2.562 -10.169) 10.719 4.372 ( 2.926 -1.171 11.704) 12.121 4.839 ( -1.537 6.408 -4.812) 8.160 5.036 ( -1.751 -1.188 0.857) 2.283 5.139 ( 0.081 -5.624 -6.702) 8.749 7.772 ( -7.273 3.939 -6.233) 10.357 8.556 ( 9.255 -16.634 8.421) 20.815 9.256 ( 2.654 4.303 -1.147) 5.184 9.539 ( -1.146 -15.912 -1.742) 16.048 19.013 ( 0.937 -4.204 0.255) 4.315 20.020 ( 4.812 -3.925 1.123) 6.310 ======================= Grid point 79 (42/140) ======================= q-point: (-0.44 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.581 ( -0.000 -9.502 -12.148) 15.423 2.703 ( -0.000 -14.898 -1.203) 14.946 3.242 ( 0.000 1.459 0.314) 1.492 3.547 ( 0.000 6.876 0.255) 6.881 3.805 ( 0.000 4.454 0.808) 4.526 3.910 ( -0.000 -10.254 -3.622) 10.875 4.463 ( -0.000 -0.824 -3.755) 3.844 5.467 ( 0.000 -11.133 8.667) 14.109 5.834 ( -0.000 -2.605 -0.101) 2.607 6.729 ( -0.000 -9.951 1.917) 10.134 8.420 ( -0.000 -7.028 -1.320) 7.151 10.172 ( -0.000 -30.650 -0.939) 30.665 11.095 ( 0.000 -12.978 12.076) 17.727 19.479 ( -0.000 0.778 -2.743) 2.851 20.464 ( -0.000 10.110 -14.574) 17.737 ======================= Grid point 80 (43/140) ======================= q-point: (-0.44 -0.06 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.315 ( 0.070 -12.440 -13.936) 18.681 2.523 ( 8.263 -15.205 -12.691) 21.460 3.287 ( 5.579 -2.873 3.603) 7.236 3.628 ( 1.704 -4.515 10.782) 11.813 3.698 ( 1.992 -6.447 -12.253) 13.988 3.920 ( 1.645 2.784 -4.055) 5.187 4.427 ( 2.163 -3.979 -6.086) 7.586 5.211 ( -3.365 -9.312 12.289) 15.781 5.737 ( -4.149 -1.556 2.315) 4.999 6.591 ( 10.339 -13.238 4.001) 17.267 8.304 ( 5.526 -9.719 -2.951) 11.563 9.347 ( -3.835 -43.067 -2.094) 43.288 10.697 ( -3.776 -20.051 22.102) 30.079 19.492 ( -3.124 3.861 -5.790) 7.628 20.677 ( -4.152 14.378 -21.834) 26.471 ======================= Grid point 81 (44/140) ======================= q-point: (-0.44 -0.06 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.163 ( 11.154 -13.854 -13.957) 22.608 2.381 ( 5.572 -11.381 -25.838) 28.778 3.266 ( 11.889 -15.740 2.234) 19.852 3.603 ( 12.167 -7.080 8.665) 16.530 3.714 ( -1.628 2.279 -2.080) 3.489 3.909 ( -0.334 -4.257 -9.829) 10.717 4.435 ( 6.185 -4.166 -5.355) 9.181 5.009 ( -3.371 -2.863 14.147) 14.822 5.651 ( -5.459 3.187 3.712) 7.330 6.613 ( 16.581 -13.291 7.346) 22.484 8.266 ( 11.501 -10.342 -6.242) 16.679 8.522 ( 7.936 -36.442 -4.772) 37.600 10.287 ( 4.954 -17.815 31.082) 36.167 19.508 ( -5.938 6.533 -7.829) 11.800 20.836 ( -10.254 14.816 -25.752) 31.430 ======================= Grid point 86 (45/140) ======================= q-point: ( 0.56 -0.06 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.685 ( -4.505 0.013 5.016) 6.742 3.179 ( 1.225 3.745 -1.891) 4.370 3.282 ( -5.821 4.714 6.086) 9.651 3.556 ( 2.680 8.492 -1.149) 8.979 3.771 ( 2.810 1.267 -2.353) 3.878 4.167 ( -1.856 4.059 1.791) 4.809 4.457 ( 0.763 1.663 -0.667) 1.948 5.449 ( -4.343 -8.678 -2.911) 10.131 5.684 ( -0.499 -7.634 0.729) 7.685 7.172 ( -2.865 12.917 -1.314) 13.296 8.701 ( -2.343 7.587 0.812) 7.982 10.112 ( -7.932 -22.281 0.950) 23.670 10.859 ( -1.922 -18.661 -3.476) 19.079 19.361 ( -0.015 -5.305 0.248) 5.311 20.236 ( 3.102 -3.891 4.704) 6.848 ======================= Grid point 87 (46/140) ======================= q-point: ( 0.56 -0.06 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.642 ( -4.266 6.532 14.261) 16.256 3.085 ( -15.027 2.137 12.592) 19.722 3.317 ( 6.571 -3.011 0.884) 7.282 3.766 ( -1.513 10.429 -2.599) 10.854 3.898 ( 3.310 3.069 -7.918) 9.115 4.185 ( -1.945 2.182 6.353) 6.993 4.579 ( 2.087 7.535 -2.930) 8.350 5.139 ( -8.040 -8.158 -5.526) 12.717 5.502 ( -0.954 -7.974 0.017) 8.031 7.359 ( -6.527 14.889 -5.922) 17.302 8.779 ( -4.747 7.899 3.884) 10.001 9.418 ( -13.583 -20.244 4.500) 24.791 10.446 ( 0.295 -17.638 -10.027) 20.291 19.256 ( 1.387 -5.726 0.571) 5.919 20.245 ( 6.786 -5.740 11.587) 14.603 ======================= Grid point 88 (47/140) ======================= q-point: ( 0.56 -0.06 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.784 ( -6.963 6.963 23.044) 25.060 2.820 ( -7.422 7.422 12.527) 16.343 3.352 ( 5.597 -5.597 0.462) 7.928 3.867 ( -5.000 5.000 -2.664) 7.557 3.972 ( -3.586 3.586 -11.261) 12.350 4.185 ( -1.146 1.146 7.996) 8.158 4.788 ( -4.963 4.963 3.160) 7.698 4.867 ( 0.828 -0.828 -12.395) 12.450 5.395 ( 3.716 -3.716 -0.493) 5.278 7.462 ( -11.351 11.351 -10.060) 18.945 8.878 ( -8.282 8.282 6.456) 13.374 8.957 ( 3.565 -3.565 7.785) 9.275 10.260 ( 8.808 -8.808 -13.455) 18.335 19.209 ( 3.995 -3.995 0.728) 5.696 20.258 ( 7.205 -7.205 14.001) 17.316 ======================= Grid point 92 (48/140) ======================= q-point: ( 0.32 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.407 ( 0.000 19.112 5.429) 19.868 2.682 ( 0.000 17.019 0.809) 17.038 3.247 ( -0.000 -4.442 -0.151) 4.445 3.459 ( 0.000 -4.543 6.596) 8.009 3.819 ( -0.000 -3.451 -0.598) 3.503 3.977 ( -0.000 8.704 -7.463) 11.465 4.335 ( 0.000 1.559 6.810) 6.986 5.647 ( -0.000 7.570 -7.235) 10.471 5.763 ( 0.000 2.783 5.336) 6.018 6.763 ( 0.000 8.776 -1.389) 8.886 8.397 ( 0.000 7.859 0.970) 7.919 10.151 ( 0.000 30.629 0.865) 30.641 11.343 ( -0.000 4.085 -11.181) 11.904 19.470 ( -0.000 0.590 -2.088) 2.170 20.150 ( 0.000 -0.209 15.743) 15.744 ======================= Grid point 93 (49/140) ======================= q-point: ( 0.32 -0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.722 ( -2.168 14.219 -5.111) 15.265 3.054 ( 5.654 13.562 1.841) 14.808 3.157 ( 2.523 -6.664 0.558) 7.148 3.389 ( 3.919 -4.646 5.457) 8.168 3.764 ( 1.030 -3.184 -0.491) 3.383 4.137 ( 2.757 3.920 -5.507) 7.301 4.356 ( 0.938 -0.377 7.048) 7.121 5.645 ( -5.132 -1.938 1.382) 5.658 5.793 ( -5.173 3.849 -1.651) 6.656 6.967 ( 8.421 1.897 -0.508) 8.647 8.562 ( 4.901 3.463 0.273) 6.007 10.445 ( -12.468 10.411 1.238) 16.290 11.249 ( -10.916 -2.872 -4.611) 12.193 19.453 ( -2.917 0.436 -0.997) 3.114 20.191 ( -1.922 6.202 5.203) 8.321 ======================= Grid point 94 (50/140) ======================= q-point: (-0.68 -0.07 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.878 ( 0.689 2.979 -13.924) 14.255 3.161 ( 5.020 0.580 0.166) 5.056 3.369 ( 5.481 0.917 -2.762) 6.206 3.451 ( 5.971 4.299 9.563) 12.066 3.728 ( 0.664 -1.935 1.595) 2.594 4.257 ( 4.499 1.213 -5.907) 7.523 4.368 ( 2.412 -1.223 6.513) 7.052 5.421 ( -7.396 -6.813 1.211) 10.129 5.667 ( -8.969 -1.736 1.073) 9.198 7.146 ( 12.216 -5.086 1.170) 13.284 8.722 ( 8.299 -0.933 -1.069) 8.420 10.116 ( -21.574 -6.180 0.386) 22.445 10.819 ( -18.961 -8.136 0.685) 20.644 19.376 ( -5.644 0.902 -1.006) 5.804 20.306 ( -4.156 10.766 -2.357) 11.778 ======================= Grid point 95 (51/140) ======================= q-point: (-0.68 -0.07 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.962 ( 7.271 -1.069 -17.512) 18.991 3.263 ( 2.847 -2.432 -6.059) 7.123 3.409 ( 1.105 -0.093 -5.664) 5.772 3.646 ( 7.484 -1.020 8.314) 11.233 3.739 ( -1.023 3.425 7.770) 8.552 4.335 ( 0.518 0.734 -4.535) 4.624 4.477 ( 10.250 0.694 3.176) 10.753 5.110 ( -6.475 -9.554 -2.090) 11.729 5.416 ( -8.664 -3.623 7.767) 12.187 7.254 ( 12.700 -8.975 4.227) 16.116 8.862 ( 9.797 -2.983 -3.824) 10.932 9.497 ( -18.403 -10.589 -3.124) 21.460 10.271 ( -17.457 -6.504 6.894) 19.863 19.284 ( -6.714 2.942 -1.706) 7.526 20.428 ( -7.210 12.025 -6.579) 15.488 ======================= Grid point 96 (52/140) ======================= q-point: (-0.68 -0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.094 ( 7.695 -7.695 -14.673) 18.268 3.184 ( 3.499 -3.499 -16.732) 17.448 3.428 ( -3.521 3.521 -5.760) 7.614 3.726 ( 4.190 -4.190 13.361) 14.616 3.762 ( -0.778 0.778 7.011) 7.097 4.342 ( 0.526 -0.526 -3.256) 3.340 4.709 ( 2.465 -2.465 -1.167) 3.676 4.838 ( 4.505 -4.505 -1.798) 6.619 5.272 ( -2.503 2.503 11.281) 11.823 7.293 ( 10.790 -10.790 6.395) 16.546 8.982 ( 7.624 -7.624 -3.774) 11.424 9.132 ( -2.833 2.833 -8.976) 9.829 10.002 ( -5.097 5.097 11.610) 13.666 19.244 ( -5.495 5.495 -2.048) 8.036 20.479 ( -10.369 10.369 -7.956) 16.683 ======================= Grid point 102 (53/140) ======================= q-point: ( 0.32 -0.07 -0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.756 ( -12.742 7.430 25.463) 29.426 2.018 ( -20.671 7.704 8.972) 23.815 3.239 ( -20.945 16.234 3.276) 26.702 3.599 ( -0.521 8.715 2.901) 9.200 3.864 ( 6.181 -4.293 -9.725) 12.296 3.936 ( -6.910 3.055 -10.432) 12.881 4.307 ( -5.080 6.773 7.507) 11.315 5.236 ( -3.624 -2.471 -8.333) 9.417 5.571 ( 2.792 -5.655 9.659) 11.536 6.754 ( -12.252 18.645 -6.135) 23.138 8.152 ( -10.949 8.843 4.937) 14.915 8.459 ( -36.954 7.229 1.439) 37.682 10.913 ( -5.339 -1.787 -28.683) 29.230 19.427 ( 2.946 -3.387 -1.432) 4.713 20.236 ( 7.545 -5.884 32.748) 34.117 ======================= Grid point 105 (54/140) ======================= q-point: ( 0.08 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.853 ( 0.000 23.526 0.000) 23.526 1.260 ( 0.000 28.939 0.000) 28.939 1.919 ( 0.000 43.792 0.000) 43.792 3.359 ( 0.000 1.673 0.000) 1.673 3.771 ( 0.000 15.795 0.000) 15.795 3.945 ( -0.000 -0.940 -0.000) 0.940 4.366 ( -0.000 -9.833 -0.000) 9.833 5.229 ( 0.000 6.778 0.000) 6.778 5.564 ( -0.000 -1.129 -0.000) 1.129 6.052 ( 0.000 10.842 0.000) 10.842 7.230 ( 0.000 52.085 0.000) 52.085 7.732 ( 0.000 9.727 0.000) 9.727 11.332 ( 0.000 2.381 0.000) 2.381 19.726 ( -0.000 -3.696 -0.000) 3.696 19.729 ( 0.000 1.182 0.000) 1.182 ======================= Grid point 106 (55/140) ======================= q-point: ( 0.08 -0.08 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.364 ( 2.482 23.536 0.000) 23.667 1.827 ( 2.602 24.947 0.000) 25.082 2.865 ( 13.578 30.523 0.000) 33.407 3.444 ( 6.121 -1.424 -0.000) 6.284 3.964 ( 3.556 -3.241 -0.000) 4.812 4.066 ( 2.293 11.612 0.000) 11.837 4.140 ( -2.297 -7.387 -0.000) 7.736 5.360 ( -1.576 7.084 0.000) 7.257 5.524 ( -3.918 1.144 0.000) 4.081 6.458 ( 14.528 12.134 -0.000) 18.929 7.988 ( 3.584 11.947 0.000) 12.473 8.355 ( 2.722 50.546 0.000) 50.619 11.344 ( -4.022 1.278 0.000) 4.220 19.625 ( -2.066 -4.060 -0.000) 4.556 19.759 ( -0.518 2.249 0.000) 2.308 ======================= Grid point 107 (56/140) ======================= q-point: ( 0.08 -0.08 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.876 ( 2.507 22.174 0.000) 22.315 2.337 ( 3.094 19.211 0.000) 19.459 3.514 ( 7.923 6.259 -0.000) 10.097 3.514 ( 5.706 -3.287 -0.000) 6.585 3.911 ( 2.951 0.175 -0.000) 2.956 4.104 ( 3.839 -0.505 -0.000) 3.872 4.333 ( 7.063 5.306 -0.000) 8.834 5.430 ( -5.558 6.641 0.000) 8.660 5.441 ( -7.132 1.443 0.000) 7.277 7.023 ( 19.081 8.523 -0.000) 20.898 8.338 ( 6.876 11.801 0.000) 13.658 9.168 ( -8.824 33.345 0.000) 34.492 11.166 ( -12.297 -3.564 0.000) 12.803 19.485 ( -3.988 -3.779 0.000) 5.494 19.802 ( -1.152 3.886 0.000) 4.053 ======================= Grid point 108 (57/140) ======================= q-point: ( 0.08 -0.08 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.348 ( 1.908 20.026 0.000) 20.117 2.705 ( 0.299 13.982 0.000) 13.985 3.512 ( -0.150 -4.107 -0.000) 4.110 3.559 ( 5.404 -2.817 -0.000) 6.094 4.072 ( 8.331 -4.351 -0.000) 9.398 4.243 ( 4.939 5.730 0.000) 7.564 4.547 ( 9.379 -0.789 -0.000) 9.412 5.299 ( -9.042 0.948 0.000) 9.092 5.391 ( -9.516 4.397 0.000) 10.483 7.507 ( 17.996 1.358 -0.000) 18.047 8.707 ( 7.875 9.407 0.000) 12.268 9.308 ( -23.936 14.838 0.000) 28.162 10.704 ( -20.375 -8.893 0.000) 22.231 19.315 ( -5.681 -3.311 0.000) 6.575 19.873 ( -1.597 5.864 0.000) 6.077 ======================= Grid point 109 (58/140) ======================= q-point: ( 0.08 -0.08 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.740 ( 0.204 16.265 0.000) 16.266 2.923 ( -3.399 11.142 0.000) 11.649 3.479 ( 1.795 -0.400 -0.000) 1.839 3.630 ( 6.120 -1.628 -0.000) 6.333 4.074 ( 5.833 -8.869 -0.000) 10.615 4.437 ( 3.404 4.769 0.000) 5.859 4.674 ( 8.472 -4.338 -0.000) 9.518 5.137 ( -7.745 0.419 0.000) 7.756 5.237 ( -9.723 0.348 0.000) 9.729 7.758 ( 12.077 -7.493 -0.000) 14.213 8.947 ( -28.983 7.650 0.000) 29.975 9.011 ( 6.560 6.123 -0.000) 8.973 10.063 ( -22.208 -9.669 0.000) 24.222 19.137 ( -6.096 -1.988 0.000) 6.412 19.964 ( -2.530 6.899 0.000) 7.348 ======================= Grid point 110 (59/140) ======================= q-point: ( 0.08 -0.08 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.979 ( -3.797 10.269 0.000) 10.948 3.024 ( -7.101 9.527 0.000) 11.882 3.549 ( 2.421 1.503 -0.000) 2.850 3.716 ( 5.311 -2.322 -0.000) 5.796 3.979 ( 6.179 -10.839 -0.000) 12.477 4.572 ( -2.822 7.362 0.000) 7.884 4.721 ( 5.656 -4.817 -0.000) 7.429 5.031 ( -3.108 0.325 0.000) 3.125 5.065 ( -2.999 -3.015 -0.000) 4.252 7.706 ( 2.656 -8.415 -0.000) 8.824 8.654 ( -16.568 10.252 0.000) 19.484 9.232 ( 4.915 5.542 0.000) 7.408 9.525 ( -15.375 -4.624 0.000) 16.055 19.016 ( -4.239 0.867 0.000) 4.327 20.031 ( -4.311 6.201 0.000) 7.553 ======================= Grid point 118 (60/140) ======================= q-point: (-0.16 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.780 ( -0.000 -26.248 -12.032) 28.874 0.944 ( -0.000 -28.277 -18.357) 33.713 1.397 ( -0.000 -20.369 -48.904) 52.976 3.207 ( 0.000 -2.487 10.312) 10.608 3.360 ( 0.000 -15.315 10.455) 18.543 4.021 ( -0.000 0.818 -5.348) 5.410 4.170 ( 0.000 -5.261 9.488) 10.849 5.057 ( 0.000 -3.744 4.287) 5.691 5.828 ( 0.000 -6.156 4.995) 7.928 6.205 ( -0.000 -8.646 -18.181) 20.132 6.249 ( 0.000 -0.921 0.286) 0.964 7.615 ( -0.000 -5.284 -3.626) 6.409 9.299 ( 0.000 -80.170 84.081) 116.176 19.830 ( -0.000 7.678 -9.745) 12.406 21.624 ( -0.000 64.957 -65.701) 92.390 ======================= Grid point 122 (61/140) ======================= q-point: (-0.16 -0.09 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.165 ( 12.221 7.892 -18.002) 23.146 2.507 ( 15.425 4.427 -8.806) 18.305 3.490 ( -5.059 -2.071 3.508) 6.495 3.732 ( -0.540 4.333 -4.390) 6.192 3.988 ( 9.296 9.693 1.638) 13.530 4.087 ( 1.520 4.332 8.366) 9.543 4.561 ( 3.171 8.867 -4.053) 10.253 5.200 ( 2.395 -6.940 8.783) 11.447 5.416 ( -0.801 -6.429 -7.606) 9.991 7.346 ( 8.777 17.987 6.884) 21.165 8.550 ( 9.331 9.609 -4.881) 14.256 9.001 ( 17.915 -9.180 -2.818) 20.327 10.752 ( -5.842 -12.588 13.000) 19.016 19.311 ( -2.083 -3.909 3.708) 5.776 20.032 ( -3.106 -3.983 -19.244) 19.896 ======================= Grid point 123 (62/140) ======================= q-point: (-0.16 -0.09 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.543 ( 9.050 7.737 -11.231) 16.368 2.820 ( 12.446 -0.590 -10.418) 16.241 3.344 ( -3.141 -1.563 8.621) 9.308 3.825 ( 0.424 4.462 -10.526) 11.440 4.147 ( -4.091 4.860 6.291) 8.941 4.248 ( 3.190 2.157 7.513) 8.442 4.762 ( -1.264 9.061 -1.496) 9.271 5.091 ( 2.842 -7.846 4.699) 9.577 5.274 ( -0.121 -6.830 -6.158) 9.197 7.793 ( 1.794 15.114 6.327) 16.482 8.776 ( 0.778 -12.077 -0.274) 12.105 8.967 ( 9.475 -3.825 -6.915) 12.338 10.238 ( -11.605 -18.699 5.592) 22.707 19.170 ( -2.774 -5.079 2.055) 6.141 19.948 ( 0.651 -2.199 -8.459) 8.764 ======================= Grid point 124 (63/140) ======================= q-point: (-0.16 -0.09 0.55) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.809 ( 3.427 5.558 -5.336) 8.432 3.012 ( 12.234 -4.453 -13.009) 18.405 3.327 ( 0.493 1.894 11.355) 11.523 3.913 ( -0.136 3.553 -10.117) 10.723 4.055 ( -9.967 1.008 12.166) 15.760 4.303 ( 3.662 -2.015 8.894) 9.827 4.880 ( -2.511 6.794 -2.728) 7.739 5.032 ( 2.101 -2.989 0.056) 3.654 5.142 ( -0.392 -5.503 -5.471) 7.770 7.956 ( -10.615 6.547 -1.243) 12.533 8.390 ( 6.989 -19.639 4.018) 21.230 9.164 ( 5.397 3.010 -4.164) 7.451 9.654 ( -9.226 -15.397 2.329) 18.100 19.021 ( -1.741 -4.349 0.640) 4.728 19.947 ( 2.420 -1.674 -1.845) 3.473 ======================= Grid point 125 (64/140) ======================= q-point: ( 0.84 -0.09 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.896 ( -0.442 0.442 -4.698) 4.739 3.108 ( 7.851 -7.851 -14.756) 18.466 3.373 ( -0.672 0.672 13.781) 13.814 3.916 ( -5.455 5.455 19.131) 20.628 3.957 ( -1.142 1.142 -10.773) 10.893 4.321 ( 3.205 -3.205 7.883) 9.093 4.934 ( -3.280 3.280 -5.301) 7.044 5.043 ( -0.739 0.739 1.151) 1.555 5.054 ( 2.721 -2.721 -6.350) 7.425 7.816 ( -2.154 2.154 -7.767) 8.343 8.325 ( 7.112 -7.112 9.117) 13.575 9.286 ( 5.413 -5.413 -4.120) 8.694 9.352 ( -1.527 1.527 2.163) 3.057 18.955 ( 1.374 -1.374 0.282) 1.963 19.957 ( 2.249 -2.249 0.253) 3.191 ======================= Grid point 131 (65/140) ======================= q-point: (-0.40 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.368 ( -0.000 -18.412 -3.933) 18.828 2.381 ( -0.000 -10.124 -20.561) 22.919 3.231 ( 0.000 -2.319 4.501) 5.063 3.589 ( 0.000 -16.345 5.092) 17.120 3.695 ( -0.000 1.616 -10.904) 11.024 3.906 ( 0.000 5.311 -0.938) 5.393 4.405 ( -0.000 -5.387 -7.416) 9.166 5.246 ( 0.000 -9.840 12.368) 15.805 5.781 ( 0.000 -1.833 2.663) 3.233 6.482 ( -0.000 -14.162 3.215) 14.522 8.247 ( -0.000 -9.929 -2.242) 10.179 9.387 ( -0.000 -46.655 -1.430) 46.677 10.736 ( 0.000 -22.980 22.584) 32.220 19.525 ( -0.000 4.122 -6.339) 7.561 20.720 ( -0.000 15.307 -22.334) 27.076 ======================= Grid point 132 (66/140) ======================= q-point: (-0.40 -0.10 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.002 ( 4.588 -18.889 -10.911) 22.291 2.253 ( 6.655 -11.680 -24.435) 27.889 3.106 ( 3.278 -18.542 -2.539) 19.000 3.339 ( 12.518 -10.308 2.240) 16.370 3.717 ( 0.401 -3.068 0.694) 3.171 3.964 ( -3.515 2.279 -4.426) 6.094 4.322 ( 4.770 -5.083 -7.121) 9.965 5.066 ( -2.097 -5.377 13.251) 14.453 5.749 ( -3.907 3.292 4.846) 7.042 6.311 ( 12.010 -14.043 5.417) 19.256 8.091 ( 5.615 -12.236 -4.074) 14.066 8.393 ( 4.944 -49.441 -2.803) 49.766 10.198 ( 3.521 -29.770 33.768) 45.155 19.612 ( -4.020 8.137 -9.761) 13.329 21.012 ( -6.727 19.101 -27.428) 34.094 ======================= Grid point 133 (67/140) ======================= q-point: (-0.40 -0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.845 ( 15.886 -15.886 -13.185) 26.049 2.197 ( 8.825 -8.825 -28.313) 30.941 2.910 ( 16.665 -16.665 -7.640) 24.775 3.467 ( 9.302 -9.302 14.653) 19.692 3.595 ( 8.768 -8.768 -6.361) 13.937 3.939 ( -5.003 5.003 -5.245) 8.807 4.346 ( 4.588 -4.588 -5.546) 8.536 4.980 ( 0.412 -0.412 12.825) 12.838 5.750 ( -6.209 6.209 5.743) 10.492 6.333 ( 14.530 -14.530 7.633) 21.921 7.798 ( 30.525 -30.525 -4.047) 43.357 8.095 ( 9.597 -9.597 -7.158) 15.344 9.890 ( 20.870 -20.870 39.483) 49.295 19.660 ( -8.129 8.129 -10.974) 15.893 21.150 ( -16.123 16.123 -28.768) 36.709 ======================= Grid point 138 (68/140) ======================= q-point: ( 0.60 -0.10 -0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.711 ( -2.151 2.661 5.734) 6.677 3.196 ( 2.683 -0.944 -1.402) 3.171 3.376 ( -10.178 3.527 9.188) 14.158 3.731 ( 5.568 5.194 -3.913) 8.561 3.829 ( 1.056 7.005 -3.149) 7.753 4.203 ( -0.247 -0.417 1.788) 1.853 4.554 ( 0.512 7.781 -1.288) 7.904 5.262 ( -3.487 -9.282 -1.911) 10.098 5.519 ( -0.471 -8.540 0.321) 8.559 7.448 ( -2.239 13.925 -2.130) 14.264 8.848 ( -1.822 5.884 1.280) 6.291 9.610 ( -5.052 -26.042 1.701) 26.582 10.435 ( 0.508 -22.764 -3.259) 23.002 19.241 ( 0.284 -6.348 -0.033) 6.355 20.149 ( 2.501 -4.547 4.094) 6.610 ======================= Grid point 139 (69/140) ======================= q-point: ( 0.60 -0.10 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.803 ( 0.374 9.157 14.227) 16.923 3.076 ( -11.999 -2.782 11.971) 17.176 3.270 ( 1.196 -1.072 4.034) 4.342 3.901 ( 2.670 1.988 -7.390) 8.105 4.000 ( 0.009 6.513 -8.181) 10.457 4.184 ( 0.451 -1.445 5.550) 5.753 4.758 ( 2.115 9.212 -2.874) 9.879 4.996 ( -7.171 -5.483 -2.766) 9.441 5.353 ( 0.654 -6.535 0.009) 6.568 7.636 ( -6.029 12.133 -8.765) 16.136 8.845 ( 3.120 -7.314 6.439) 10.231 9.095 ( -8.558 -5.200 5.628) 11.487 10.092 ( 7.471 -16.959 -8.668) 20.458 19.146 ( 2.329 -5.088 -0.206) 5.600 20.132 ( 5.123 -5.290 9.145) 11.742 ======================= Grid point 144 (70/140) ======================= q-point: ( 0.36 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.753 ( -0.000 14.031 -4.803) 14.831 2.981 ( 0.000 11.988 -0.989) 12.029 3.133 ( 0.000 -6.325 1.581) 6.520 3.349 ( 0.000 -4.114 6.443) 7.644 3.755 ( -0.000 -2.709 -0.592) 2.773 4.108 ( -0.000 3.661 -6.033) 7.057 4.349 ( 0.000 0.355 8.094) 8.101 5.699 ( 0.000 -2.126 1.593) 2.657 5.847 ( -0.000 4.144 -1.984) 4.595 6.878 ( 0.000 2.432 -0.443) 2.472 8.511 ( 0.000 3.310 0.307) 3.324 10.572 ( 0.000 10.882 1.275) 10.957 11.361 ( -0.000 -2.480 -4.909) 5.499 19.483 ( -0.000 0.635 -0.994) 1.180 20.210 ( 0.000 6.289 5.404) 8.291 ======================= Grid point 145 (71/140) ======================= q-point: (-0.64 -0.11 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.879 ( -0.842 -1.028 -12.198) 12.270 3.033 ( 6.490 -4.272 0.163) 7.771 3.255 ( 5.319 4.669 -1.729) 7.286 3.379 ( 1.392 5.160 6.534) 8.442 3.725 ( -0.110 0.048 1.074) 1.081 4.164 ( 3.698 -0.975 -5.716) 6.878 4.360 ( -0.448 1.025 7.908) 7.986 5.544 ( -4.524 -7.875 2.393) 9.392 5.816 ( -5.418 -1.945 -0.316) 5.765 6.938 ( 7.797 -4.787 0.655) 9.172 8.581 ( 5.241 -1.567 -0.481) 5.491 10.458 ( -11.916 -9.102 1.062) 15.032 11.123 ( -10.670 -9.979 0.141) 14.610 19.467 ( -3.234 1.224 -1.288) 3.690 20.373 ( -2.358 11.752 -2.399) 12.224 ======================= Grid point 146 (72/140) ======================= q-point: (-0.64 -0.11 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.829 ( 5.565 -5.798 -14.576) 16.645 3.117 ( 9.548 -6.915 -4.021) 12.456 3.407 ( 2.926 4.567 -2.905) 6.152 3.503 ( 3.889 -0.412 3.735) 5.408 3.755 ( -0.713 2.652 3.365) 4.343 4.259 ( 7.926 -0.426 -7.536) 10.945 4.374 ( -0.802 1.985 8.629) 8.890 5.238 ( -5.940 -11.210 -0.733) 12.708 5.588 ( -8.010 -5.610 6.132) 11.542 6.994 ( 12.509 -9.824 2.719) 16.136 8.662 ( 9.428 -4.735 -2.215) 10.781 9.844 ( -15.278 -20.510 -1.276) 25.607 10.600 ( -14.618 -13.940 6.097) 21.100 19.415 ( -5.952 3.154 -2.558) 7.205 20.561 ( -5.789 14.288 -7.294) 17.055 ======================= Grid point 147 (73/140) ======================= q-point: (-0.64 -0.11 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.884 ( 11.214 -6.767 -15.166) 20.039 3.093 ( 5.855 -9.648 -13.622) 17.689 3.513 ( -2.421 3.556 -1.399) 4.524 3.592 ( 8.959 -2.391 8.671) 12.695 3.748 ( 0.189 -2.743 -0.037) 2.749 4.353 ( -0.503 1.000 -4.132) 4.281 4.529 ( 10.441 4.395 3.112) 11.748 4.883 ( -4.962 -12.608 -2.652) 13.806 5.355 ( -5.458 -1.765 12.587) 13.832 7.046 ( 13.633 -11.611 5.363) 18.693 8.776 ( 11.645 -5.591 -4.541) 13.693 9.219 ( -4.895 -16.336 -6.265) 18.168 10.121 ( -6.549 -8.405 13.001) 16.809 19.371 ( -6.900 5.632 -3.469) 9.558 20.687 ( -10.006 13.454 -9.692) 19.367 ======================= Grid point 154 (74/140) ======================= q-point: ( 0.36 -0.11 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.938 ( -10.310 10.310 25.096) 29.024 2.222 ( -12.519 12.519 7.378) 19.180 3.507 ( -6.708 6.708 0.499) 9.500 3.723 ( -3.289 3.289 6.943) 8.357 3.811 ( -2.659 2.659 -8.824) 9.592 4.026 ( -4.701 4.701 -11.049) 12.895 4.451 ( -7.060 7.060 6.450) 11.886 5.193 ( 1.392 -1.392 -9.066) 9.277 5.467 ( 4.216 -4.216 8.777) 10.611 7.104 ( -15.210 15.210 -7.621) 22.821 8.352 ( -10.276 10.276 6.754) 16.025 8.668 ( -13.970 13.970 1.694) 19.829 10.854 ( 4.117 -4.117 -20.334) 21.151 19.362 ( 2.946 -2.946 -3.343) 5.342 20.120 ( 5.375 -5.375 26.365) 27.439 ======================= Grid point 157 (75/140) ======================= q-point: ( 0.12 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.342 ( 0.000 24.988 0.000) 24.988 1.807 ( 0.000 25.342 0.000) 25.342 2.718 ( 0.000 34.733 0.000) 34.733 3.373 ( -0.000 -0.452 -0.000) 0.452 3.920 ( -0.000 -1.592 -0.000) 1.592 4.047 ( 0.000 11.121 0.000) 11.121 4.166 ( -0.000 -9.487 -0.000) 9.487 5.377 ( 0.000 8.027 0.000) 8.027 5.569 ( 0.000 1.528 0.000) 1.528 6.300 ( 0.000 13.350 0.000) 13.350 7.952 ( 0.000 11.783 0.000) 11.783 8.329 ( 0.000 54.984 0.000) 54.984 11.386 ( 0.000 2.856 0.000) 2.856 19.646 ( -0.000 -4.038 -0.000) 4.038 19.765 ( 0.000 2.471 0.000) 2.471 ======================= Grid point 158 (76/140) ======================= q-point: ( 0.12 -0.12 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.852 ( 0.303 24.713 0.000) 24.714 2.292 ( 1.431 21.289 0.000) 21.337 3.340 ( 7.423 14.626 0.000) 16.401 3.395 ( 5.231 -3.444 -0.000) 6.263 3.888 ( 0.507 -3.303 -0.000) 3.342 4.041 ( 2.082 -1.689 -0.000) 2.680 4.235 ( 2.849 5.258 0.000) 5.980 5.521 ( -3.253 8.880 0.000) 9.457 5.565 ( -4.807 2.574 0.000) 5.453 6.696 ( 12.374 11.103 -0.000) 16.625 8.228 ( 3.905 11.497 0.000) 12.142 9.311 ( -5.069 43.036 0.000) 43.334 11.366 ( -7.136 0.691 0.000) 7.169 19.548 ( -2.210 -3.426 -0.000) 4.078 19.825 ( -0.912 4.429 0.000) 4.522 ======================= Grid point 159 (77/140) ======================= q-point: ( 0.12 -0.12 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.334 ( -0.277 23.017 0.000) 23.019 2.697 ( 0.531 16.579 0.000) 16.588 3.434 ( 6.824 -4.685 -0.000) 8.277 3.492 ( 2.483 -4.872 -0.000) 5.468 3.914 ( 6.264 -2.656 -0.000) 6.803 4.158 ( 3.664 5.603 0.000) 6.695 4.383 ( 6.568 0.057 -0.000) 6.568 5.473 ( -8.004 1.179 0.000) 8.091 5.572 ( -8.093 6.836 0.000) 10.594 7.157 ( 16.174 4.573 -0.000) 16.808 8.553 ( 7.170 9.158 0.000) 11.631 9.744 ( -18.702 23.073 0.000) 29.700 11.087 ( -17.062 -4.402 0.000) 17.621 19.419 ( -4.558 -2.608 0.000) 5.251 19.910 ( -1.911 6.960 0.000) 7.218 ======================= Grid point 160 (78/140) ======================= q-point: ( 0.12 -0.12 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.753 ( -1.356 19.882 0.000) 19.928 2.978 ( -1.890 13.086 0.000) 13.222 3.447 ( 1.635 -2.157 -0.000) 2.706 3.490 ( 7.764 -4.052 -0.000) 8.758 3.945 ( 6.848 -7.705 -0.000) 10.308 4.346 ( 4.769 4.426 -0.000) 6.506 4.500 ( 8.391 -3.445 -0.000) 9.071 5.304 ( -8.532 -0.928 0.000) 8.582 5.458 ( -11.499 1.602 0.000) 11.611 7.485 ( 14.486 -3.298 -0.000) 14.857 8.859 ( 8.239 5.425 -0.000) 9.865 9.543 ( -29.019 8.027 0.000) 30.109 10.535 ( -23.774 -7.936 0.000) 25.063 19.265 ( -6.357 -1.520 0.000) 6.536 20.023 ( -3.168 9.016 0.000) 9.556 ======================= Grid point 161 (79/140) ======================= q-point: ( 0.12 -0.12 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.056 ( -3.839 14.770 0.000) 15.260 3.159 ( -5.574 12.178 0.000) 13.393 3.484 ( 3.363 0.839 -0.000) 3.466 3.580 ( 8.176 -3.561 -0.000) 8.918 3.873 ( 4.765 -10.772 -0.000) 11.779 4.545 ( 4.763 6.025 0.000) 7.680 4.580 ( 8.003 -5.109 -0.000) 9.495 5.123 ( -5.851 -1.719 0.000) 6.098 5.204 ( -10.209 -4.020 0.000) 10.971 7.593 ( 8.547 -8.519 -0.000) 12.067 9.086 ( -25.362 5.830 0.000) 26.023 9.100 ( 7.948 2.613 -0.000) 8.366 9.911 ( -22.112 -5.467 0.000) 22.778 19.123 ( -6.248 0.691 0.000) 6.286 20.128 ( -5.188 9.295 0.000) 10.645 ======================= Grid point 162 (80/140) ======================= q-point: ( 0.12 0.88 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.170 ( -8.575 8.575 0.000) 12.127 3.227 ( -10.202 10.202 0.000) 14.428 3.565 ( 0.500 -0.500 -0.000) 0.706 3.636 ( 5.810 -5.810 -0.000) 8.216 3.772 ( 9.042 -9.042 -0.000) 12.787 4.610 ( 6.457 -6.457 -0.000) 9.131 4.715 ( -5.207 5.207 0.000) 7.364 4.993 ( 2.417 -2.417 -0.000) 3.418 5.039 ( -0.997 0.997 0.000) 1.410 7.568 ( 6.317 -6.317 -0.000) 8.933 8.881 ( -12.882 12.882 0.000) 18.218 9.257 ( 4.394 -4.394 -0.000) 6.214 9.566 ( -9.671 9.671 0.000) 13.677 19.064 ( -3.865 3.865 0.000) 5.466 20.171 ( -7.650 7.650 0.000) 10.819 ======================= Grid point 171 (81/140) ======================= q-point: (-0.13 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.433 ( -0.000 -0.000 -21.712) 21.712 0.433 ( -0.000 -0.000 -21.712) 21.712 1.240 ( -0.000 -0.000 -62.571) 62.571 3.180 ( 0.000 0.000 10.858) 10.858 3.180 ( 0.000 0.000 10.858) 10.858 4.029 ( -0.000 -0.000 -5.675) 5.675 4.029 ( -0.000 -0.000 -5.675) 5.675 5.020 ( 0.000 0.000 2.239) 2.239 5.765 ( 0.000 0.000 5.238) 5.238 5.765 ( 0.000 0.000 5.238) 5.238 7.177 ( 0.000 0.000 18.522) 18.522 7.561 ( -0.000 -0.000 -3.803) 3.803 7.561 ( -0.000 -0.000 -3.803) 3.803 19.911 ( -0.000 -0.000 -9.885) 9.885 22.701 ( 0.000 0.000 4.705) 4.705 ======================= Grid point 175 (82/140) ======================= q-point: (-0.13 -0.12 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.350 ( 9.939 9.939 -18.651) 23.354 2.621 ( 7.389 7.389 -7.249) 12.718 3.419 ( -4.076 -4.076 6.653) 8.802 3.799 ( 2.235 2.235 -8.632) 9.193 4.158 ( 2.348 2.348 7.272) 7.994 4.160 ( 6.356 6.356 4.423) 10.017 4.722 ( 5.878 5.878 -3.187) 8.903 5.086 ( -3.358 -3.358 8.372) 9.625 5.310 ( -3.688 -3.688 -7.258) 8.937 7.655 ( 11.812 11.812 8.546) 18.764 8.748 ( 8.992 8.992 -6.063) 14.089 8.846 ( -4.549 -4.549 -3.399) 7.276 10.490 ( -13.115 -13.115 9.033) 20.630 19.235 ( -3.582 -3.582 3.300) 6.047 19.966 ( -2.295 -2.295 -14.182) 14.549 ======================= Grid point 176 (83/140) ======================= q-point: (-0.13 -0.12 0.51) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.717 ( 8.043 8.043 -13.934) 17.987 2.831 ( 3.348 3.348 -7.253) 8.662 3.324 ( -0.379 -0.379 10.214) 10.228 3.891 ( 2.199 2.199 -11.491) 11.904 4.216 ( -3.132 -3.132 13.068) 13.799 4.233 ( 1.469 1.469 5.329) 5.719 4.905 ( 3.190 3.190 -1.713) 4.826 4.987 ( -1.086 -1.086 2.214) 2.695 5.171 ( -3.092 -3.092 -6.074) 7.484 8.038 ( 7.128 7.128 8.954) 13.483 8.422 ( -14.244 -14.244 -5.391) 20.853 9.051 ( 5.870 5.870 -4.766) 9.573 9.897 ( -14.815 -14.815 4.014) 21.332 19.079 ( -3.853 -3.853 1.348) 5.614 19.924 ( -0.109 -0.109 -5.155) 5.157 ======================= Grid point 177 (84/140) ======================= q-point: (-0.13 -0.12 0.59) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.912 ( 0.890 0.890 -7.212) 7.321 2.967 ( 3.794 3.794 -12.951) 14.018 3.363 ( 1.418 1.418 12.790) 12.947 3.958 ( 0.926 0.926 -9.520) 9.610 4.026 ( -4.199 -4.199 19.718) 20.593 4.275 ( 0.546 0.546 4.519) 4.585 4.985 ( 0.935 0.935 -1.176) 1.770 4.988 ( 0.750 0.750 -6.025) 6.118 5.072 ( -1.780 -1.780 -2.356) 3.448 7.921 ( -7.965 -7.965 -7.442) 13.500 8.228 ( 2.346 2.346 9.044) 9.634 9.210 ( 1.999 1.999 -3.878) 4.799 9.435 ( -6.624 -6.624 2.260) 9.637 18.959 ( -1.709 -1.709 0.434) 2.456 19.932 ( 0.246 0.246 -0.767) 0.842 ======================= Grid point 184 (85/140) ======================= q-point: (-0.37 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.964 ( -0.000 -21.616 -6.995) 22.720 2.170 ( -0.000 -11.609 -25.730) 28.228 3.124 ( -0.000 -26.272 -12.933) 29.283 3.159 ( 0.000 -4.660 8.665) 9.838 3.712 ( 0.000 -3.977 1.864) 4.393 4.007 ( -0.000 4.571 -2.815) 5.368 4.267 ( -0.000 -6.652 -8.601) 10.874 5.088 ( 0.000 -6.122 12.975) 14.346 5.792 ( 0.000 3.499 5.460) 6.485 6.182 ( 0.000 -15.037 4.487) 15.693 8.037 ( -0.000 -10.540 -3.157) 11.003 8.339 ( -0.000 -56.237 -1.696) 56.263 10.160 ( 0.000 -34.614 34.256) 48.699 19.655 ( -0.000 8.887 -10.441) 13.711 21.084 ( -0.000 21.159 -27.827) 34.957 ======================= Grid point 185 (86/140) ======================= q-point: (-0.37 -0.13 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.587 ( 8.599 -21.300 -12.731) 26.262 1.985 ( 11.496 -17.428 -21.050) 29.648 2.685 ( 5.193 -17.645 -24.734) 30.823 3.206 ( 13.049 -5.146 10.070) 17.267 3.505 ( 1.823 -16.038 3.477) 16.512 4.034 ( -4.061 4.029 -4.204) 7.099 4.251 ( 4.616 -2.465 -5.941) 7.917 4.982 ( -0.418 -3.074 11.246) 11.666 5.873 ( -5.292 8.771 8.044) 13.024 6.047 ( 12.658 -11.935 6.551) 18.590 7.333 ( 14.595 -48.722 -2.610) 50.928 7.923 ( 7.270 -9.094 -5.513) 12.882 9.504 ( 15.597 -38.554 41.512) 58.761 19.808 ( -5.801 10.613 -12.832) 17.633 21.451 ( -12.453 24.494 -28.110) 39.309 ======================= Grid point 191 (87/140) ======================= q-point: ( 0.63 -0.13 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.792 ( 0.413 5.362 5.292) 7.546 3.164 ( 0.262 -1.903 -0.813) 2.086 3.410 ( -10.785 -0.012 13.602) 17.359 3.757 ( 9.034 -0.790 -11.127) 14.355 4.011 ( -0.584 8.182 -2.247) 8.505 4.178 ( 0.185 -1.410 2.459) 2.841 4.732 ( 0.579 9.093 -1.097) 9.178 5.100 ( -2.778 -6.300 -0.847) 6.937 5.352 ( -0.206 -7.752 0.112) 7.755 7.712 ( -1.739 11.890 -3.512) 12.519 8.807 ( 0.833 -15.273 2.604) 15.516 9.224 ( -3.631 -6.153 2.304) 7.507 9.978 ( 3.279 -21.770 -3.158) 22.241 19.115 ( 0.734 -5.941 -0.215) 5.990 20.060 ( 1.869 -4.163 3.209) 5.578 ======================= Grid point 192 (88/140) ======================= q-point: ( 0.63 -0.13 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.962 ( -1.516 1.516 5.171) 5.597 3.030 ( -3.305 3.305 12.518) 13.362 3.280 ( -2.374 2.374 10.574) 11.095 3.868 ( 5.403 -5.403 -15.875) 17.618 4.087 ( -2.201 2.201 -9.374) 9.877 4.165 ( 0.057 -0.057 10.794) 10.795 4.903 ( -2.002 2.002 -5.179) 5.903 4.944 ( -2.756 2.756 2.081) 4.419 5.252 ( 3.269 -3.269 0.159) 4.626 7.830 ( -6.898 6.898 -11.016) 14.715 8.575 ( 13.143 -13.143 9.715) 20.973 9.152 ( -5.191 5.191 4.890) 8.821 9.787 ( 12.907 -12.907 -6.869) 19.502 19.059 ( 3.438 -3.438 -0.475) 4.885 20.040 ( 3.718 -3.718 5.922) 7.919 ======================= Grid point 197 (89/140) ======================= q-point: (-0.61 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.903 ( -0.000 0.574 -12.160) 12.173 2.948 ( -0.000 -9.617 0.443) 9.627 3.194 ( 0.000 6.198 -0.987) 6.276 3.368 ( 0.000 6.055 6.014) 8.534 3.727 ( 0.000 0.504 0.536) 0.736 4.125 ( -0.000 -1.527 -6.044) 6.234 4.366 ( 0.000 1.533 8.531) 8.668 5.592 ( 0.000 -8.293 2.725) 8.729 5.872 ( -0.000 -2.027 -0.645) 2.127 6.856 ( -0.000 -4.673 0.455) 4.695 8.526 ( -0.000 -1.775 -0.307) 1.802 10.580 ( -0.000 -10.122 1.344) 10.211 11.232 ( -0.000 -10.637 -0.070) 10.637 19.500 ( -0.000 1.366 -1.398) 1.955 20.397 ( 0.000 12.094 -2.399) 12.329 ======================= Grid point 198 (90/140) ======================= q-point: (-0.61 -0.14 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.747 ( 2.497 -9.785 -7.779) 12.747 2.936 ( 7.443 -5.642 -7.775) 12.152 3.294 ( 5.388 -1.197 -0.213) 5.524 3.488 ( -0.072 3.576 2.753) 4.513 3.775 ( -1.210 4.046 0.811) 4.300 4.123 ( 5.007 -2.187 -8.101) 9.771 4.400 ( -1.154 2.843 8.065) 8.629 5.337 ( -3.607 -12.512 0.498) 13.031 5.721 ( -4.879 -6.888 5.109) 9.867 6.780 ( 8.033 -10.696 1.715) 13.486 8.504 ( 5.828 -5.857 -1.236) 8.355 10.087 ( -8.494 -27.395 0.188) 28.683 10.836 ( -8.321 -18.876 5.443) 21.335 19.512 ( -3.512 3.529 -3.204) 5.921 20.653 ( -3.255 15.862 -7.616) 17.895 ======================= Grid point 199 (91/140) ======================= q-point: (-0.61 -0.14 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.670 ( 9.691 -10.190 -12.210) 18.624 2.955 ( 7.369 -7.828 -11.974) 16.092 3.383 ( 9.873 -5.990 3.923) 12.196 3.511 ( 2.892 -3.012 5.696) 7.063 3.788 ( -3.573 2.729 -5.527) 7.125 4.258 ( 8.745 -0.020 -12.331) 15.117 4.442 ( -0.797 4.350 9.038) 10.061 4.984 ( -4.615 -13.563 -1.605) 14.416 5.474 ( -5.858 -4.888 12.953) 15.033 6.763 ( 13.872 -12.811 3.873) 19.276 8.542 ( 11.046 -7.055 -3.545) 13.578 9.313 ( -4.189 -31.575 -3.062) 31.998 10.253 ( -6.254 -20.520 12.402) 24.779 19.509 ( -6.520 6.320 -4.798) 10.270 20.871 ( -8.113 16.383 -10.623) 21.144 ======================= Grid point 200 (92/140) ======================= q-point: (-0.61 -0.14 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.682 ( 12.567 -12.567 -13.055) 22.052 2.937 ( 6.226 -6.226 -16.428) 18.639 3.413 ( 10.667 -10.667 4.328) 15.694 3.517 ( 6.572 -6.572 12.910) 15.908 3.778 ( -5.356 5.356 -11.151) 13.480 4.348 ( 2.413 -2.413 -15.188) 15.567 4.632 ( 5.443 -5.443 -2.371) 8.054 4.641 ( -0.530 0.530 10.296) 10.323 5.357 ( -1.851 1.851 16.235) 16.445 6.788 ( 14.036 -14.036 5.438) 20.581 8.625 ( 9.914 -9.914 -4.551) 14.741 8.882 ( 15.843 -15.843 -7.387) 23.591 9.944 ( 8.723 -8.723 17.423) 21.349 19.507 ( -7.721 7.721 -5.377) 12.171 20.959 ( -13.319 13.319 -11.598) 22.121 ======================= Grid point 210 (93/140) ======================= q-point: ( 0.15 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.851 ( 0.000 25.448 0.000) 25.448 2.278 ( 0.000 21.550 0.000) 21.550 3.261 ( 0.000 17.421 0.000) 17.421 3.337 ( -0.000 -3.153 -0.000) 3.153 3.880 ( -0.000 -2.353 -0.000) 2.353 4.022 ( -0.000 -3.297 -0.000) 3.297 4.209 ( 0.000 5.008 0.000) 5.008 5.555 ( 0.000 9.628 0.000) 9.628 5.617 ( 0.000 2.863 0.000) 2.863 6.565 ( 0.000 12.420 0.000) 12.420 8.188 ( 0.000 11.203 0.000) 11.203 9.363 ( 0.000 46.311 0.000) 46.311 11.440 ( 0.000 2.234 0.000) 2.234 19.571 ( -0.000 -3.307 -0.000) 3.307 19.834 ( 0.000 4.604 0.000) 4.604 ======================= Grid point 211 (94/140) ======================= q-point: ( 0.15 -0.15 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.348 ( -0.808 24.367 0.000) 24.380 2.683 ( 0.779 17.598 0.000) 17.616 3.305 ( 5.242 -5.452 -0.000) 7.563 3.422 ( 3.571 -3.822 -0.000) 5.231 3.839 ( 1.636 -2.742 -0.000) 3.193 4.097 ( 2.241 6.260 0.000) 6.649 4.288 ( 2.961 0.385 -0.000) 2.986 5.609 ( -5.158 1.301 0.000) 5.320 5.703 ( -4.597 8.488 0.000) 9.653 6.885 ( 10.152 7.200 -0.000) 12.446 8.433 ( 4.444 8.529 0.000) 9.617 10.038 ( -10.213 28.469 0.000) 30.246 11.363 ( -9.804 -1.259 0.000) 9.885 19.492 ( -2.529 -2.076 0.000) 3.272 19.943 ( -1.254 7.533 0.000) 7.637 ======================= Grid point 212 (95/140) ======================= q-point: ( 0.15 -0.15 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.787 ( -1.784 21.613 0.000) 21.687 2.998 ( -0.206 12.883 0.000) 12.885 3.325 ( 8.278 -6.050 -0.000) 10.254 3.396 ( 3.802 -3.727 -0.000) 5.324 3.823 ( 4.566 -5.592 -0.000) 7.219 4.264 ( 3.232 4.362 0.000) 5.429 4.354 ( 5.912 -2.641 -0.000) 6.475 5.470 ( -7.684 -1.841 0.000) 7.901 5.676 ( -9.674 2.760 0.000) 10.060 7.199 ( 13.412 -0.537 -0.000) 13.423 8.693 ( 7.892 4.544 -0.000) 9.107 10.072 ( -22.780 9.264 0.000) 24.591 10.982 ( -19.817 -6.362 0.000) 20.813 19.384 ( -5.227 -0.868 0.000) 5.298 20.085 ( -2.853 10.447 0.000) 10.830 ======================= Grid point 213 (96/140) ======================= q-point: ( 0.15 -0.15 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.129 ( -3.277 17.018 0.000) 17.330 3.212 ( 0.725 8.847 0.000) 8.876 3.394 ( 9.982 -5.514 -0.000) 11.404 3.442 ( 0.887 2.675 0.000) 2.818 3.777 ( 4.664 -8.703 -0.000) 9.874 4.418 ( 7.601 -4.601 -0.000) 8.885 4.428 ( 5.842 3.949 -0.000) 7.051 5.256 ( -7.045 -3.752 0.000) 7.982 5.436 ( -12.054 -4.120 0.000) 12.738 7.380 ( 12.070 -7.019 -0.000) 13.963 8.922 ( 9.457 0.912 -0.000) 9.501 9.621 ( -26.544 -0.397 0.000) 26.547 10.378 ( -23.412 -7.999 0.000) 24.740 19.258 ( -6.849 0.899 0.000) 6.907 20.233 ( -5.168 11.847 0.000) 12.925 ======================= Grid point 214 (97/140) ======================= q-point: (-0.85 -0.15 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.320 ( -6.266 11.143 0.000) 12.784 3.392 ( -2.591 9.642 0.000) 9.984 3.482 ( 9.441 -6.321 -0.000) 11.362 3.511 ( 1.396 2.386 0.000) 2.764 3.655 ( 2.927 -10.455 -0.000) 10.857 4.464 ( 7.752 -6.504 -0.000) 10.119 4.682 ( 7.375 7.703 0.000) 10.664 5.072 ( -9.411 -8.963 0.000) 12.996 5.082 ( -3.294 -1.866 0.000) 3.785 7.420 ( 8.833 -8.841 -0.000) 12.497 9.110 ( 9.221 -1.750 -0.000) 9.385 9.180 ( -16.601 3.633 0.000) 16.994 9.844 ( -16.650 -1.181 0.000) 16.692 19.167 ( -6.191 3.631 0.000) 7.177 20.332 ( -8.190 10.903 0.000) 13.636 ======================= Grid point 238 (98/140) ======================= q-point: (-0.33 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.508 ( -0.000 -23.300 -10.668) 25.626 1.841 ( -0.000 -23.471 -19.385) 30.441 2.651 ( -0.000 -17.300 -34.260) 38.380 3.054 ( 0.000 -5.395 11.982) 13.140 3.489 ( 0.000 -17.012 6.342) 18.156 4.085 ( -0.000 3.112 -4.304) 5.311 4.191 ( -0.000 -1.420 -6.230) 6.390 4.988 ( 0.000 -3.784 10.575) 11.232 5.902 ( 0.000 -12.243 5.628) 13.474 5.932 ( 0.000 10.306 9.503) 14.018 7.196 ( -0.000 -55.030 -1.719) 55.057 7.839 ( -0.000 -8.712 -3.960) 9.570 9.336 ( 0.000 -47.189 40.130) 61.945 19.869 ( -0.000 11.680 -13.390) 17.768 21.588 ( -0.000 29.299 -26.553) 39.541 ======================= Grid point 239 (99/140) ======================= q-point: (-0.33 -0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.204 ( 14.746 -14.746 -15.944) 26.250 1.544 ( 23.183 -23.183 -13.342) 35.397 2.484 ( 3.601 -3.601 -44.898) 45.185 3.096 ( 8.015 -8.015 14.867) 18.695 3.191 ( 10.484 -10.484 4.981) 15.640 4.104 ( -2.595 2.595 -3.841) 5.313 4.201 ( 2.589 -2.589 -5.621) 6.709 4.944 ( 0.620 -0.620 8.459) 8.504 5.835 ( 9.321 -9.321 6.948) 14.901 6.052 ( -5.179 5.179 15.664) 17.292 6.536 ( 24.274 -24.274 -4.002) 34.561 7.773 ( 5.923 -5.923 -5.603) 10.077 8.725 ( 35.163 -35.163 36.311) 61.574 20.001 ( -7.568 7.568 -14.250) 17.822 21.954 ( -22.946 22.946 -18.588) 37.397 ======================= Grid point 245 (100/140) ======================= q-point: ( 0.67 -0.17 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.922 ( 1.656 7.247 1.749) 7.637 3.126 ( -2.363 -1.731 2.668) 3.962 3.383 ( -6.637 -2.542 13.731) 15.462 3.715 ( 7.735 -3.163 -14.319) 16.579 4.120 ( -1.242 2.713 -6.324) 6.992 4.162 ( 0.450 -0.117 7.524) 7.538 4.896 ( 0.409 6.842 -1.142) 6.949 5.021 ( -2.265 -1.698 0.075) 2.832 5.217 ( 0.570 -5.484 0.105) 5.515 7.912 ( -1.569 7.745 -6.249) 10.074 8.397 ( 4.279 -19.736 5.724) 20.990 9.240 ( -2.961 3.106 2.800) 5.123 9.594 ( 5.609 -15.690 -3.401) 17.006 19.011 ( 1.207 -4.198 -0.231) 4.374 19.988 ( 1.339 -2.894 2.059) 3.796 ======================= Grid point 251 (101/140) ======================= q-point: (-0.57 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.725 ( -0.000 -12.522 -0.902) 12.554 2.854 ( -0.000 -3.817 -13.856) 14.372 3.236 ( -0.000 -1.888 0.306) 1.913 3.488 ( 0.000 2.988 3.446) 4.561 3.791 ( 0.000 5.550 0.540) 5.576 4.070 ( -0.000 -3.218 -9.460) 9.992 4.412 ( 0.000 2.975 8.140) 8.667 5.374 ( -0.000 -13.036 0.921) 13.068 5.772 ( 0.000 -7.346 4.855) 8.806 6.695 ( -0.000 -11.056 1.325) 11.135 8.443 ( -0.000 -6.261 -0.901) 6.326 10.174 ( -0.000 -29.826 0.723) 29.835 10.921 ( 0.000 -20.596 5.197) 21.242 19.549 ( -0.000 3.711 -3.446) 5.064 20.687 ( -0.000 16.435 -7.698) 18.149 ======================= Grid point 252 (102/140) ======================= q-point: (-0.57 -0.18 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.508 ( 6.072 -13.894 -6.398) 16.458 2.824 ( 4.978 -5.470 -15.260) 16.958 3.214 ( 6.421 -6.296 3.238) 9.558 3.447 ( 2.731 -8.603 7.491) 11.730 3.866 ( -3.891 5.009 -5.179) 8.189 4.101 ( 6.376 -0.134 -11.927) 13.525 4.465 ( -0.976 3.058 4.407) 5.452 5.059 ( -2.723 -14.372 -0.297) 14.630 5.574 ( -3.747 -6.742 13.014) 15.128 6.523 ( 9.135 -14.445 2.660) 17.297 8.356 ( 6.828 -8.550 -2.106) 11.142 9.380 ( -2.360 -42.188 -0.847) 42.263 10.358 ( -3.855 -28.588 11.370) 31.007 19.618 ( -4.007 7.175 -5.744) 10.027 21.002 ( -4.625 18.615 -10.924) 22.074 ======================= Grid point 253 (103/140) ======================= q-point: (-0.57 -0.18 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.418 ( 12.913 -14.521 -11.645) 22.654 2.812 ( 6.737 -7.284 -16.468) 19.226 3.185 ( 9.995 -13.452 4.294) 17.300 3.366 ( 8.232 -8.521 12.146) 16.968 3.877 ( -3.873 4.109 -10.595) 12.006 4.237 ( 7.432 -2.143 -19.610) 21.080 4.504 ( 2.681 -0.121 0.182) 2.690 4.744 ( -4.495 -7.741 7.998) 12.004 5.417 ( -3.669 -0.520 18.880) 19.240 6.491 ( 15.013 -14.006 4.596) 21.040 8.383 ( 12.796 -9.098 -5.020) 16.484 8.616 ( 10.879 -36.047 -3.933) 37.858 9.790 ( 6.260 -24.863 18.068) 31.365 19.668 ( -7.847 9.302 -7.007) 14.043 21.209 ( -11.213 16.900 -12.199) 23.667 ======================= Grid point 264 (104/140) ======================= q-point: ( 0.19 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.357 ( 0.000 24.720 0.000) 24.720 2.674 ( 0.000 17.838 0.000) 17.838 3.248 ( -0.000 -5.586 -0.000) 5.586 3.382 ( -0.000 -3.147 -0.000) 3.147 3.826 ( -0.000 -3.065 -0.000) 3.065 4.073 ( 0.000 6.710 0.000) 6.710 4.259 ( 0.000 0.391 0.000) 0.391 5.664 ( 0.000 1.299 0.000) 1.299 5.750 ( 0.000 9.095 0.000) 9.095 6.778 ( 0.000 8.267 0.000) 8.267 8.386 ( 0.000 8.225 0.000) 8.225 10.143 ( 0.000 30.347 0.000) 30.347 11.464 ( -0.000 -0.164 -0.000) 0.164 19.518 ( -0.000 -1.878 -0.000) 1.878 19.957 ( 0.000 7.706 0.000) 7.706 ======================= Grid point 265 (105/140) ======================= q-point: ( 0.19 -0.19 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.819 ( -1.317 22.142 0.000) 22.181 2.995 ( 0.250 13.004 0.000) 13.006 3.178 ( 5.808 -7.155 -0.000) 9.216 3.305 ( 4.356 -6.103 -0.000) 7.498 3.770 ( 1.106 -3.684 -0.000) 3.847 4.216 ( 1.591 4.705 0.000) 4.967 4.266 ( 2.793 -2.210 -0.000) 3.562 5.600 ( -4.919 -2.482 0.000) 5.510 5.832 ( -5.531 3.630 0.000) 6.616 6.972 ( 8.476 1.268 -0.000) 8.570 8.559 ( 4.962 3.881 -0.000) 6.300 10.431 ( -12.429 10.245 0.000) 16.107 11.301 ( -11.245 -5.406 0.000) 12.477 19.467 ( -2.943 -0.307 0.000) 2.959 20.132 ( -1.681 11.257 0.000) 11.382 ======================= Grid point 266 (106/140) ======================= q-point: ( 0.19 -0.19 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.160 ( 4.436 4.474 0.000) 6.300 3.164 ( 2.909 2.221 -0.000) 3.660 3.214 ( 3.258 5.478 0.000) 6.373 3.395 ( 4.802 4.444 -0.000) 6.542 3.713 ( 1.152 -4.444 -0.000) 4.591 4.288 ( 5.163 -3.620 -0.000) 6.305 4.332 ( 3.616 2.493 -0.000) 4.392 5.395 ( -6.534 -5.463 0.000) 8.517 5.664 ( -10.148 -4.230 0.000) 10.995 7.133 ( 11.848 -5.964 -0.000) 13.264 8.734 ( 8.815 -0.372 -0.000) 8.823 10.109 ( -21.186 -5.570 0.000) 21.906 10.816 ( -19.363 -10.547 0.000) 22.049 19.388 ( -5.828 1.387 0.000) 5.991 20.329 ( -4.182 13.760 0.000) 14.381 ======================= Grid point 267 (107/140) ======================= q-point: (-0.81 -0.19 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.261 ( 12.053 -7.416 -0.000) 14.152 3.286 ( 7.688 -0.552 -0.000) 7.708 3.419 ( -3.395 10.617 0.000) 11.147 3.554 ( 2.509 1.280 -0.000) 2.816 3.639 ( -3.798 1.032 0.000) 3.936 4.319 ( 6.129 -4.916 -0.000) 7.857 4.511 ( 8.439 4.343 -0.000) 9.491 5.165 ( -4.732 -4.752 -0.000) 6.706 5.291 ( -11.353 -10.133 0.000) 15.217 7.210 ( 11.815 -9.780 -0.000) 15.338 8.904 ( 10.987 -2.525 -0.000) 11.274 9.529 ( -17.475 -8.506 0.000) 19.436 10.200 ( -18.100 -9.900 0.000) 20.631 19.304 ( -7.176 3.754 0.000) 8.099 20.494 ( -7.664 13.864 0.000) 15.841 ======================= Grid point 269 (108/140) ======================= q-point: ( 0.19 0.81 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.320 ( 9.881 -9.881 -0.000) 13.974 3.400 ( 8.125 -8.125 -0.000) 11.490 3.489 ( -5.233 5.233 0.000) 7.400 3.514 ( 2.323 -2.323 -0.000) 3.285 3.650 ( -8.980 8.980 0.000) 12.699 4.330 ( 6.025 -6.025 -0.000) 8.521 4.851 ( -1.333 1.333 0.000) 1.886 4.856 ( 4.378 -4.378 -0.000) 6.191 5.063 ( -0.053 0.053 0.000) 0.076 7.228 ( 10.530 -10.530 -0.000) 14.891 9.020 ( 7.365 -7.365 -0.000) 10.415 9.240 ( -2.637 2.637 0.000) 3.729 9.868 ( -3.656 3.656 0.000) 5.170 19.267 ( -6.210 6.210 0.000) 8.782 20.559 ( -11.420 11.420 0.000) 16.150 ======================= Grid point 293 (109/140) ======================= q-point: (-0.29 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.065 ( -0.000 -19.091 -15.756) 24.753 1.249 ( -0.000 -31.411 -15.374) 34.971 2.464 ( -0.000 -3.052 -52.313) 52.402 2.958 ( 0.000 -3.773 14.106) 14.602 3.119 ( 0.000 -17.209 10.210) 20.010 4.132 ( -0.000 1.505 -5.280) 5.490 4.167 ( -0.000 -1.384 -4.762) 4.959 4.945 ( 0.000 -0.234 6.759) 6.764 5.708 ( 0.000 -6.712 6.457) 9.314 6.018 ( 0.000 -21.442 14.092) 25.659 6.419 ( 0.000 0.355 4.033) 4.049 7.700 ( -0.000 -4.899 -4.517) 6.664 8.320 ( 0.000 -50.372 25.733) 56.564 20.081 ( -0.000 8.222 -14.650) 16.800 22.219 ( -0.000 30.048 -9.174) 31.418 ======================= Grid point 300 (110/140) ======================= q-point: ( 0.71 -0.21 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.054 ( -3.978 3.978 -9.439) 10.988 3.109 ( -0.849 0.849 12.295) 12.354 3.317 ( 3.349 -3.349 5.450) 7.221 3.655 ( 2.020 -2.020 -7.198) 7.744 4.148 ( -0.786 0.786 -8.254) 8.328 4.160 ( 0.378 -0.378 8.998) 9.014 4.994 ( -2.219 2.219 -1.976) 3.708 5.014 ( -0.814 0.814 1.605) 1.975 5.137 ( 2.359 -2.359 0.058) 3.336 8.015 ( -2.285 2.285 -11.487) 11.933 8.113 ( 7.281 -7.281 11.279) 15.272 9.291 ( -1.740 1.740 3.896) 4.608 9.372 ( 6.117 -6.117 -4.089) 9.569 18.953 ( 1.513 -1.513 -0.097) 2.142 19.948 ( 1.034 -1.034 0.711) 1.626 ======================= Grid point 306 (111/140) ======================= q-point: (-0.53 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.444 ( -0.000 -15.460 -3.365) 15.823 2.773 ( -0.000 -4.559 -17.816) 18.390 3.146 ( 0.000 -6.450 3.719) 7.445 3.418 ( 0.000 -10.139 7.584) 12.662 3.922 ( 0.000 6.883 -0.594) 6.909 4.021 ( -0.000 -1.811 -16.166) 16.267 4.475 ( 0.000 2.675 3.022) 4.036 5.087 ( -0.000 -14.718 0.219) 14.719 5.613 ( 0.000 -7.374 13.066) 15.003 6.426 ( -0.000 -15.252 2.175) 15.406 8.285 ( -0.000 -9.156 -1.491) 9.277 9.404 ( -0.000 -45.999 -0.089) 46.000 10.398 ( 0.000 -31.385 10.930) 33.234 19.660 ( -0.000 7.564 -6.090) 9.711 21.050 ( -0.000 19.473 -10.952) 22.342 ======================= Grid point 307 (112/140) ======================= q-point: (-0.53 -0.22 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.194 ( 8.566 -17.106 -8.266) 20.840 2.677 ( 5.773 -11.464 -18.078) 22.171 3.042 ( 4.541 -10.435 5.290) 12.550 3.212 ( 6.030 -11.614 9.796) 16.347 3.932 ( -1.881 -0.811 -13.478) 13.633 4.107 ( 4.939 1.558 -10.582) 11.781 4.481 ( 0.296 -2.638 -8.417) 8.826 4.814 ( -2.434 -8.019 8.599) 12.008 5.486 ( -2.759 -1.526 20.580) 20.820 6.220 ( 10.724 -15.075 3.479) 18.824 8.169 ( 7.660 -10.760 -3.452) 13.651 8.435 ( 6.802 -49.561 -0.923) 50.034 9.699 ( 2.832 -36.347 16.236) 39.909 19.802 ( -5.058 11.013 -8.102) 14.578 21.393 ( -6.638 19.993 -11.784) 24.138 ======================= Grid point 308 (113/140) ======================= q-point: (-0.53 -0.22 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.110 ( 15.407 -15.407 -12.541) 25.140 2.595 ( 15.060 -15.060 -13.199) 25.056 2.956 ( 6.855 -6.855 2.137) 9.927 3.188 ( 9.516 -9.516 12.764) 18.548 3.890 ( 3.175 -3.175 -16.777) 17.367 4.196 ( 1.171 -1.171 -22.900) 22.960 4.429 ( 4.403 -4.403 -2.814) 6.833 4.710 ( -1.672 1.672 13.439) 13.646 5.446 ( -2.913 2.913 23.414) 23.773 6.206 ( 14.176 -14.176 4.751) 20.603 7.890 ( 32.049 -32.049 -4.147) 45.514 8.213 ( 10.053 -10.053 -4.428) 14.890 9.299 ( 22.541 -22.541 20.016) 37.641 19.868 ( -10.063 10.063 -8.729) 16.695 21.536 ( -15.103 15.103 -11.440) 24.229 ======================= Grid point 319 (114/140) ======================= q-point: ( 0.23 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.834 ( 0.000 22.349 0.000) 22.349 2.992 ( 0.000 13.672 0.000) 13.672 3.115 ( -0.000 -7.615 -0.000) 7.615 3.256 ( -0.000 -7.613 -0.000) 7.613 3.761 ( -0.000 -3.094 -0.000) 3.094 4.200 ( 0.000 4.940 0.000) 4.940 4.239 ( -0.000 -2.100 -0.000) 2.100 5.652 ( -0.000 -2.758 -0.000) 2.758 5.889 ( 0.000 3.962 0.000) 3.962 6.883 ( 0.000 1.956 0.000) 1.956 8.508 ( 0.000 3.639 0.000) 3.639 10.558 ( 0.000 10.600 0.000) 10.600 11.416 ( -0.000 -5.103 -0.000) 5.103 19.497 ( -0.000 -0.086 -0.000) 0.086 20.149 ( 0.000 11.518 0.000) 11.518 ======================= Grid point 320 (115/140) ======================= q-point: ( 0.23 -0.23 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.010 ( 6.317 -8.684 -0.000) 10.738 3.120 ( 1.212 -2.366 -0.000) 2.659 3.226 ( -0.901 16.790 0.000) 16.814 3.274 ( 5.903 4.230 -0.000) 7.262 3.714 ( -0.580 -0.852 -0.000) 1.030 4.213 ( 2.367 -2.647 -0.000) 3.551 4.281 ( 1.511 1.948 0.000) 2.465 5.506 ( -4.179 -6.739 -0.000) 7.929 5.827 ( -5.815 -4.328 0.000) 7.249 6.931 ( 7.591 -5.357 -0.000) 9.290 8.586 ( 5.448 -1.192 -0.000) 5.577 10.444 ( -11.618 -8.917 0.000) 14.645 11.127 ( -10.921 -12.369 -0.000) 16.500 19.482 ( -3.351 1.882 0.000) 3.843 20.396 ( -2.346 14.959 0.000) 15.141 ======================= Grid point 321 (116/140) ======================= q-point: (-0.77 -0.23 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.015 ( 11.847 -9.269 -0.000) 15.043 3.145 ( 6.012 -2.466 -0.000) 6.498 3.438 ( 7.410 -2.948 -0.000) 7.975 3.458 ( -0.658 7.561 0.000) 7.589 3.726 ( -3.487 6.710 0.000) 7.562 4.228 ( 2.884 -1.331 -0.000) 3.176 4.371 ( 5.164 1.585 -0.000) 5.402 5.262 ( -4.650 -7.244 -0.000) 8.608 5.505 ( -9.490 -11.391 -0.000) 14.826 6.965 ( 11.853 -10.497 -0.000) 15.833 8.686 ( 10.140 -4.107 -0.000) 10.941 9.854 ( -14.249 -19.490 -0.000) 24.143 10.542 ( -15.203 -17.024 -0.000) 22.824 19.443 ( -6.363 4.228 0.000) 7.640 20.633 ( -6.007 16.299 0.000) 17.371 ======================= Grid point 323 (117/140) ======================= q-point: (-0.77 -0.23 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.085 ( 13.251 -10.193 -0.000) 16.718 3.224 ( 8.267 -5.231 -0.000) 9.783 3.458 ( 4.298 -5.124 -0.000) 6.688 3.519 ( 1.988 -1.664 -0.000) 2.592 3.805 ( -6.195 8.954 0.000) 10.888 4.255 ( 1.079 -0.380 -0.000) 1.144 4.605 ( 11.915 4.927 -0.000) 12.893 5.043 ( -9.486 -13.795 -0.000) 16.742 5.083 ( -1.777 -3.159 -0.000) 3.624 6.991 ( 12.925 -11.884 -0.000) 17.558 8.823 ( 11.649 -5.559 -0.000) 12.907 9.292 ( -2.598 -14.542 -0.000) 14.773 9.981 ( -7.039 -11.628 -0.000) 13.592 19.409 ( -7.636 6.626 0.000) 10.110 20.783 ( -10.617 14.658 0.000) 18.099 ======================= Grid point 349 (118/140) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.846 ( -0.000 -0.000 -19.900) 19.900 0.846 ( -0.000 -0.000 -19.900) 19.900 2.450 ( -0.000 -0.000 -60.171) 60.171 2.918 ( 0.000 0.000 14.835) 14.835 2.918 ( 0.000 0.000 14.835) 14.835 4.147 ( -0.000 -0.000 -5.624) 5.624 4.147 ( -0.000 -0.000 -5.624) 5.624 4.961 ( 0.000 0.000 3.571) 3.571 5.640 ( 0.000 0.000 6.766) 6.766 5.640 ( 0.000 0.000 6.766) 6.766 6.660 ( 0.000 0.000 33.114) 33.114 7.650 ( -0.000 -0.000 -4.717) 4.717 7.650 ( -0.000 -0.000 -4.717) 4.717 20.167 ( -0.000 -0.000 -15.056) 15.056 22.573 ( 0.000 0.000 7.960) 7.960 ======================= Grid point 362 (119/140) ======================= q-point: (-0.49 -0.26 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.103 ( -0.000 -18.330 -6.361) 19.403 2.614 ( -0.000 -13.876 -19.429) 23.875 2.994 ( 0.000 -8.279 7.251) 11.006 3.151 ( 0.000 -13.150 7.324) 15.052 3.955 ( -0.000 -6.057 -19.818) 20.723 4.052 ( -0.000 5.875 -1.621) 6.095 4.479 ( -0.000 -3.154 -11.743) 12.159 4.839 ( 0.000 -8.134 8.866) 12.031 5.515 ( 0.000 -1.756 21.189) 21.262 6.105 ( -0.000 -16.060 2.985) 16.335 8.090 ( -0.000 -9.820 -2.057) 10.033 8.363 ( -0.000 -56.325 -0.311) 56.326 9.671 ( 0.000 -40.294 15.192) 43.063 19.855 ( -0.000 11.767 -8.494) 14.512 21.462 ( -0.000 21.280 -11.406) 24.144 ======================= Grid point 363 (120/140) ======================= q-point: (-0.49 -0.26 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.835 ( 10.882 -18.049 -11.237) 23.884 2.292 ( 12.425 -25.219 -11.871) 30.517 2.874 ( 3.142 -5.681 3.966) 7.608 3.010 ( 6.502 -9.637 9.479) 15.000 3.806 ( 3.568 -9.365 -27.331) 29.111 4.174 ( 1.485 3.933 -9.352) 10.254 4.380 ( 0.644 -5.661 -9.117) 10.751 4.749 ( -1.749 -0.029 11.477) 11.609 5.511 ( -2.923 3.432 26.552) 26.932 5.937 ( 11.570 -12.668 4.156) 17.652 7.379 ( 17.376 -49.761 -1.117) 52.720 8.012 ( 9.170 -8.168 -3.176) 12.684 8.942 ( 12.023 -37.305 16.655) 42.587 20.044 ( -6.745 12.361 -9.824) 17.170 21.791 ( -9.512 19.016 -8.765) 22.998 ======================= Grid point 375 (121/140) ======================= q-point: ( 0.27 -0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.944 ( -0.000 -9.454 -0.000) 9.454 3.113 ( -0.000 -6.144 -0.000) 6.144 3.204 ( 0.000 6.578 0.000) 6.578 3.235 ( 0.000 16.758 0.000) 16.758 3.721 ( -0.000 -0.032 -0.000) 0.032 4.190 ( -0.000 -2.236 -0.000) 2.236 4.267 ( 0.000 1.867 0.000) 1.867 5.550 ( -0.000 -7.254 -0.000) 7.254 5.887 ( -0.000 -4.369 -0.000) 4.369 6.851 ( -0.000 -5.126 -0.000) 5.126 8.529 ( -0.000 -1.468 -0.000) 1.468 10.563 ( -0.000 -10.076 -0.000) 10.076 11.239 ( -0.000 -13.028 -0.000) 13.028 19.517 ( 0.000 2.089 0.000) 2.089 20.420 ( 0.000 15.369 0.000) 15.369 ======================= Grid point 376 (122/140) ======================= q-point: (-0.73 -0.27 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.813 ( 7.537 -10.831 -0.000) 13.195 3.051 ( 3.200 -3.025 -0.000) 4.404 3.295 ( 5.831 -3.193 -0.000) 6.648 3.457 ( 0.452 4.171 0.000) 4.195 3.773 ( -1.324 6.394 0.000) 6.530 4.195 ( 0.711 2.206 0.000) 2.318 4.301 ( 1.998 0.175 -0.000) 2.005 5.342 ( -3.005 -9.073 -0.000) 9.558 5.657 ( -5.413 -12.342 -0.000) 13.477 6.762 ( 7.649 -11.202 -0.000) 13.564 8.517 ( 6.194 -5.450 -0.000) 8.250 10.081 ( -7.910 -26.852 -0.000) 27.992 10.787 ( -8.649 -21.726 -0.000) 23.384 19.548 ( -3.756 4.776 0.000) 6.076 20.728 ( -3.323 17.932 0.000) 18.238 ======================= Grid point 378 (123/140) ======================= q-point: (-0.73 -0.27 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.807 ( 13.602 -11.413 -0.000) 17.756 3.083 ( 5.570 -3.719 -0.000) 6.698 3.335 ( 7.610 -6.006 -0.000) 9.695 3.441 ( 4.754 -9.276 -0.000) 10.424 3.896 ( -2.842 8.448 0.000) 8.913 4.273 ( -2.135 5.607 0.000) 5.999 4.401 ( 7.890 1.594 -0.000) 8.050 5.126 ( -2.267 -5.872 -0.000) 6.295 5.222 ( -7.923 -16.127 -0.000) 17.968 6.723 ( 13.141 -13.268 -0.000) 18.674 8.579 ( 11.849 -6.308 -0.000) 13.423 9.344 ( -2.430 -30.661 -0.000) 30.758 10.129 ( -7.209 -23.814 -0.000) 24.881 19.561 ( -7.122 7.507 0.000) 10.348 20.976 ( -8.335 17.548 0.000) 19.427 ======================= Grid point 380 (124/140) ======================= q-point: ( 0.27 0.73 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.848 ( 13.451 -13.451 -0.000) 19.023 3.103 ( 6.101 -6.101 -0.000) 8.628 3.354 ( 5.914 -5.914 -0.000) 8.363 3.371 ( 11.268 -11.268 -0.000) 15.935 3.952 ( -5.489 5.489 0.000) 7.763 4.308 ( -4.722 4.722 0.000) 6.678 4.655 ( 5.315 -5.315 -0.000) 7.516 4.815 ( 2.953 -2.953 -0.000) 4.176 5.043 ( 0.927 -0.927 -0.000) 1.311 6.733 ( 13.811 -13.811 -0.000) 19.531 8.671 ( 9.808 -9.808 -0.000) 13.871 8.971 ( 16.651 -16.651 -0.000) 23.548 9.758 ( 9.757 -9.757 -0.000) 13.798 19.565 ( -8.644 8.644 0.000) 12.225 21.072 ( -13.849 13.849 0.000) 19.585 ======================= Grid point 419 (125/140) ======================= q-point: (-0.45 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.717 ( -0.000 -19.510 -9.546) 21.720 2.160 ( -0.000 -29.543 -13.515) 32.488 2.826 ( 0.000 -8.033 10.154) 12.948 2.955 ( 0.000 -8.091 3.678) 8.888 3.770 ( -0.000 -10.678 -31.104) 32.886 4.153 ( -0.000 4.095 -2.439) 4.766 4.378 ( -0.000 -5.394 -13.599) 14.630 4.769 ( 0.000 -0.115 10.876) 10.876 5.543 ( 0.000 3.974 27.653) 27.937 5.806 ( 0.000 -13.098 3.708) 13.613 7.207 ( -0.000 -56.513 1.088) 56.524 7.906 ( -0.000 -8.143 -2.543) 8.531 8.823 ( 0.000 -42.454 13.982) 44.697 20.116 ( -0.000 13.353 -10.225) 16.818 21.891 ( -0.000 20.813 -7.112) 21.994 ======================= Grid point 420 (126/140) ======================= q-point: (-0.45 -0.30 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.506 ( 13.385 -13.385 -13.405) 23.195 1.785 ( 22.027 -22.027 -10.683) 32.931 2.784 ( 4.661 -4.661 6.408) 9.194 2.812 ( 8.017 -8.017 12.722) 17.042 3.654 ( 4.578 -4.578 -41.810) 42.308 4.231 ( -0.739 0.739 -9.145) 9.204 4.288 ( 2.501 -2.501 -3.108) 4.709 4.775 ( -2.249 2.249 7.957) 8.569 5.589 ( -3.281 3.281 29.946) 30.303 5.718 ( 9.210 -9.210 4.489) 13.776 6.529 ( 31.064 -31.064 3.201) 44.048 7.866 ( 6.553 -6.553 -3.533) 9.918 8.295 ( 23.979 -23.979 10.552) 35.515 20.263 ( -8.441 8.441 -10.971) 16.213 22.122 ( -12.817 12.817 -2.183) 18.256 ======================= Grid point 432 (127/140) ======================= q-point: (-0.69 -0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.734 ( -0.000 -11.442 -0.000) 11.442 3.019 ( -0.000 -3.099 -0.000) 3.099 3.232 ( -0.000 -3.400 -0.000) 3.400 3.451 ( 0.000 2.843 0.000) 2.843 3.785 ( 0.000 6.031 0.000) 6.031 4.190 ( 0.000 3.557 0.000) 3.557 4.283 ( -0.000 -0.165 -0.000) 0.165 5.374 ( -0.000 -9.785 -0.000) 9.785 5.713 ( -0.000 -12.698 -0.000) 12.698 6.682 ( -0.000 -11.495 -0.000) 11.495 8.453 ( -0.000 -5.961 -0.000) 5.961 10.162 ( -0.000 -29.422 -0.000) 29.422 10.876 ( -0.000 -23.368 -0.000) 23.368 19.587 ( 0.000 5.019 0.000) 5.019 20.762 ( 0.000 18.512 0.000) 18.512 ======================= Grid point 434 (128/140) ======================= q-point: (-0.69 -0.31 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.573 ( 8.824 -13.086 -0.000) 15.783 3.004 ( 2.279 -2.049 -0.000) 3.065 3.181 ( 6.704 -7.190 -0.000) 9.830 3.357 ( 3.167 -13.312 -0.000) 13.683 3.926 ( -0.461 7.863 0.000) 7.876 4.292 ( 3.169 -1.015 -0.000) 3.328 4.317 ( -1.822 8.692 0.000) 8.881 5.166 ( -1.559 -7.821 -0.000) 7.975 5.350 ( -4.535 -17.595 -0.000) 18.170 6.495 ( 8.671 -14.886 -0.000) 17.227 8.378 ( 7.463 -8.041 -0.000) 10.971 9.385 ( -1.505 -41.757 -0.000) 41.784 10.251 ( -4.447 -31.422 -0.000) 31.735 19.680 ( -4.352 8.476 0.000) 9.528 21.108 ( -4.629 19.605 0.000) 20.144 ======================= Grid point 436 (129/140) ======================= q-point: (-0.69 -0.31 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.555 ( 15.020 -13.749 -0.000) 20.363 2.998 ( 4.102 -4.550 -0.000) 6.127 3.138 ( 10.638 -19.163 -0.000) 21.918 3.206 ( 8.605 -7.090 -0.000) 11.150 4.029 ( -2.392 4.343 0.000) 4.958 4.409 ( -4.841 6.941 0.000) 8.462 4.443 ( 10.775 2.570 -0.000) 11.078 4.890 ( -5.565 -15.804 -0.000) 16.755 5.039 ( -0.332 -2.687 -0.000) 2.707 6.444 ( 14.446 -14.239 -0.000) 20.284 8.437 ( 12.656 -7.822 -0.000) 14.878 8.656 ( 13.866 -36.597 -0.000) 39.136 9.609 ( 5.016 -26.955 -0.000) 27.418 19.742 ( -8.551 10.314 0.000) 13.398 21.326 ( -11.076 16.973 0.000) 20.267 ======================= Grid point 477 (130/140) ======================= q-point: (-0.41 -0.34 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.358 ( -0.000 -14.809 -12.747) 19.540 1.539 ( -0.000 -28.898 -12.946) 31.665 2.689 ( 0.000 -5.145 11.994) 13.051 2.762 ( 0.000 -10.384 10.094) 14.481 3.614 ( -0.000 -3.862 -47.791) 47.947 4.215 ( -0.000 2.064 -3.025) 3.662 4.282 ( -0.000 -4.018 -6.581) 7.711 4.809 ( 0.000 3.919 6.642) 7.711 5.598 ( 0.000 -7.228 4.256) 8.388 5.622 ( 0.000 0.897 27.698) 27.712 6.223 ( 0.000 -36.093 10.109) 37.481 7.776 ( -0.000 -4.584 -2.874) 5.410 8.060 ( -0.000 -30.429 4.806) 30.807 20.353 ( -0.000 9.151 -11.458) 14.663 22.259 ( 0.000 14.467 1.782) 14.576 ======================= Grid point 490 (131/140) ======================= q-point: (-0.65 -0.35 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.481 ( -0.000 -13.865 -0.000) 13.865 2.985 ( -0.000 -0.627 -0.000) 0.627 3.105 ( -0.000 -8.460 -0.000) 8.460 3.324 ( -0.000 -14.502 -0.000) 14.502 3.928 ( 0.000 7.449 0.000) 7.449 4.262 ( -0.000 -1.848 -0.000) 1.848 4.336 ( 0.000 9.618 0.000) 9.618 5.182 ( -0.000 -8.571 -0.000) 8.571 5.396 ( -0.000 -18.099 -0.000) 18.099 6.404 ( -0.000 -15.675 -0.000) 15.675 8.300 ( -0.000 -8.861 -0.000) 8.861 9.400 ( -0.000 -45.664 -0.000) 45.664 10.297 ( -0.000 -34.008 -0.000) 34.008 19.725 ( 0.000 8.904 0.000) 8.904 21.156 ( 0.000 20.359 0.000) 20.359 ======================= Grid point 492 (132/140) ======================= q-point: (-0.65 -0.35 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.286 ( 10.466 -15.416 -0.000) 18.633 2.939 ( 1.971 -5.373 -0.000) 5.723 2.969 ( 5.839 -24.183 -0.000) 24.878 3.039 ( 6.851 -6.394 -0.000) 9.371 4.060 ( -0.875 4.601 0.000) 4.683 4.271 ( 6.036 -0.349 -0.000) 6.046 4.490 ( -2.958 7.613 0.000) 8.168 4.986 ( -3.587 -17.516 -0.000) 17.879 5.048 ( -0.489 -3.502 -0.000) 3.536 6.185 ( 10.264 -15.452 -0.000) 18.551 8.207 ( 9.041 -8.629 -0.000) 12.498 8.437 ( 7.542 -51.342 -0.000) 51.893 9.546 ( 1.615 -37.717 -0.000) 37.752 19.888 ( -5.451 12.060 0.000) 13.235 21.504 ( -6.247 19.346 0.000) 20.330 ======================= Grid point 494 (133/140) ======================= q-point: ( 0.35 0.65 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.258 ( 15.504 -15.504 -0.000) 21.925 2.738 ( 18.989 -18.989 -0.000) 26.855 2.910 ( 4.104 -4.104 -0.000) 5.804 3.039 ( 9.371 -9.371 -0.000) 13.253 4.074 ( -0.765 0.765 0.000) 1.082 4.456 ( 4.312 -4.312 -0.000) 6.098 4.530 ( -4.834 4.834 0.000) 6.836 4.662 ( 3.820 -3.820 -0.000) 5.402 5.014 ( -0.080 0.080 0.000) 0.114 6.158 ( 14.062 -14.062 -0.000) 19.886 7.933 ( 33.539 -33.539 -0.000) 47.432 8.258 ( 10.209 -10.209 -0.000) 14.438 9.104 ( 21.557 -21.557 -0.000) 30.486 19.960 ( -10.787 10.787 0.000) 15.255 21.642 ( -13.929 13.929 0.000) 19.698 ======================= Grid point 536 (134/140) ======================= q-point: (-0.38 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.194 ( -0.000 -0.000 -14.536) 14.536 1.194 ( -0.000 -0.000 -14.536) 14.536 2.635 ( 0.000 0.000 12.611) 12.611 2.635 ( 0.000 0.000 12.611) 12.611 3.586 ( -0.000 -0.000 -54.355) 54.355 4.236 ( -0.000 -0.000 -3.249) 3.249 4.236 ( -0.000 -0.000 -3.249) 3.249 4.879 ( 0.000 0.000 5.426) 5.426 5.524 ( 0.000 0.000 4.470) 4.470 5.524 ( 0.000 0.000 4.470) 4.470 5.929 ( 0.000 0.000 38.880) 38.880 7.729 ( -0.000 -0.000 -2.991) 2.991 7.729 ( -0.000 -0.000 -2.991) 2.991 20.449 ( -0.000 -0.000 -12.031) 12.031 22.415 ( 0.000 0.000 7.163) 7.163 ======================= Grid point 549 (135/140) ======================= q-point: (-0.62 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.175 ( -0.000 -16.515 -0.000) 16.515 2.910 ( -0.000 -25.862 -0.000) 25.862 2.914 ( -0.000 -10.179 -0.000) 10.179 2.970 ( -0.000 -1.779 -0.000) 1.779 4.069 ( 0.000 6.328 0.000) 6.328 4.209 ( -0.000 -3.321 -0.000) 3.321 4.521 ( 0.000 7.826 0.000) 7.826 5.023 ( -0.000 -17.885 -0.000) 17.885 5.054 ( -0.000 -3.697 -0.000) 3.697 6.074 ( -0.000 -16.452 -0.000) 16.452 8.111 ( -0.000 -9.550 -0.000) 9.550 8.361 ( -0.000 -56.618 -0.000) 56.618 9.531 ( -0.000 -41.146 -0.000) 41.146 19.945 ( 0.000 12.828 0.000) 12.828 21.568 ( 0.000 20.248 0.000) 20.248 ======================= Grid point 551 (136/140) ======================= q-point: (-0.62 -0.38 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.963 ( 12.419 -16.330 -0.000) 20.516 2.429 ( 10.873 -28.252 -0.000) 30.272 2.801 ( 7.264 -7.211 -0.000) 10.235 2.894 ( 3.152 -9.162 -0.000) 9.689 4.093 ( -1.858 -0.123 0.000) 1.862 4.303 ( 8.111 2.742 -0.000) 8.562 4.603 ( -2.546 3.674 0.000) 4.470 4.685 ( -2.620 -11.822 -0.000) 12.109 5.031 ( -1.190 1.562 0.000) 1.964 5.895 ( 11.200 -12.965 -0.000) 17.133 7.384 ( 19.432 -51.288 -0.000) 54.845 8.043 ( 9.841 -7.546 -0.000) 12.401 8.790 ( 9.492 -35.600 -0.000) 36.844 20.148 ( -7.164 13.113 0.000) 14.942 21.867 ( -8.023 16.234 0.000) 18.108 ======================= Grid point 609 (137/140) ======================= q-point: (-0.58 -0.42 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.826 ( -0.000 -17.718 -0.000) 17.718 2.318 ( -0.000 -32.001 -0.000) 32.001 2.712 ( -0.000 -9.426 -0.000) 9.426 2.870 ( -0.000 -8.934 -0.000) 8.934 4.152 ( -0.000 -1.305 -0.000) 1.305 4.178 ( 0.000 4.453 0.000) 4.453 4.630 ( 0.000 3.101 0.000) 3.101 4.714 ( -0.000 -12.481 -0.000) 12.481 5.046 ( 0.000 2.863 0.000) 2.863 5.768 ( -0.000 -13.432 -0.000) 13.432 7.187 ( -0.000 -58.150 -0.000) 58.150 7.932 ( -0.000 -7.933 -0.000) 7.933 8.700 ( -0.000 -39.661 -0.000) 39.661 20.224 ( 0.000 14.141 0.000) 14.141 21.950 ( 0.000 17.142 0.000) 17.142 ======================= Grid point 611 (138/140) ======================= q-point: ( 0.42 0.58 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.657 ( 13.143 -13.143 -0.000) 18.588 1.907 ( 21.058 -21.058 -0.000) 29.781 2.668 ( 7.915 -7.915 -0.000) 11.194 2.690 ( 7.095 -7.095 -0.000) 10.035 4.115 ( -2.909 2.909 0.000) 4.114 4.319 ( 2.429 -2.429 -0.000) 3.435 4.529 ( 3.326 -3.326 -0.000) 4.704 4.652 ( -1.531 1.531 0.000) 2.165 5.094 ( -4.251 4.251 0.000) 6.012 5.672 ( 9.197 -9.197 -0.000) 13.006 6.487 ( 34.544 -34.544 -0.000) 48.853 7.902 ( 6.789 -6.789 -0.000) 9.601 8.206 ( 19.950 -19.950 -0.000) 28.214 20.380 ( -8.964 8.964 0.000) 12.676 22.132 ( -9.524 9.524 0.000) 13.469 ======================= Grid point 670 (139/140) ======================= q-point: (-0.54 -0.46 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.500 ( -0.000 -13.304 -0.000) 13.304 1.686 ( -0.000 -28.307 -0.000) 28.307 2.554 ( -0.000 -5.838 -0.000) 5.838 2.636 ( -0.000 -12.118 -0.000) 12.118 4.184 ( 0.000 4.312 0.000) 4.312 4.246 ( 0.000 2.286 0.000) 2.286 4.510 ( -0.000 -8.423 -0.000) 8.423 4.669 ( 0.000 1.301 0.000) 1.301 5.159 ( 0.000 8.499 0.000) 8.499 5.554 ( -0.000 -7.440 -0.000) 7.440 6.123 ( -0.000 -44.968 -0.000) 44.968 7.805 ( -0.000 -4.468 -0.000) 4.468 8.025 ( -0.000 -25.292 -0.000) 25.292 20.475 ( 0.000 9.767 0.000) 9.767 22.230 ( 0.000 10.131 0.000) 10.131 ======================= Grid point 732 (140/140) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.354 ( 0.000 0.000 0.000) 0.000 1.354 ( 0.000 -0.000 0.000) 0.000 2.493 ( 0.000 -0.000 0.000) 0.000 2.493 ( 0.000 -0.000 0.000) 0.000 4.269 ( 0.000 -0.000 0.000) 0.000 4.269 ( 0.000 -0.000 0.000) 0.000 4.391 ( 0.000 -0.000 0.000) 0.000 4.685 ( 0.000 -0.000 0.000) 0.000 5.413 ( 0.000 0.000 0.000) 0.000 5.478 ( 0.000 0.000 0.000) 0.000 5.478 ( 0.000 -0.000 0.000) 0.000 7.759 ( 0.000 -0.000 0.000) 0.000 7.759 ( -0.000 -0.000 0.000) 0.000 20.579 ( 0.000 -0.000 0.000) 0.000 22.335 ( 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 3/20280 10.0 1001.227 1001.227 947.009 0.000 0.000 0.000 3/20280 20.0 408.768 408.768 393.882 0.000 0.000 0.000 3/20280 30.0 156.632 156.632 167.538 0.000 0.000 0.000 3/20280 40.0 84.008 84.008 92.161 0.000 0.000 0.000 3/20280 50.0 54.819 54.819 62.344 0.000 0.000 0.000 3/20280 60.0 39.853 39.853 47.017 0.000 0.000 0.000 3/20280 70.0 30.987 30.987 37.714 0.000 0.000 0.000 3/20280 80.0 25.233 25.233 31.476 0.000 0.000 0.000 3/20280 90.0 21.251 21.251 27.016 0.000 0.000 0.000 3/20280 100.0 18.360 18.360 23.679 0.000 0.000 0.000 3/20280 110.0 16.177 16.177 21.094 0.000 0.000 0.000 3/20280 120.0 14.475 14.475 19.036 0.000 0.000 0.000 3/20280 130.0 13.114 13.114 17.360 0.000 0.000 0.000 3/20280 140.0 12.001 12.001 15.970 0.000 0.000 0.000 3/20280 150.0 11.074 11.074 14.798 0.000 0.000 0.000 3/20280 160.0 10.289 10.289 13.797 0.000 0.000 0.000 3/20280 170.0 9.617 9.617 12.932 0.000 0.000 0.000 3/20280 180.0 9.033 9.033 12.177 0.000 0.000 0.000 3/20280 190.0 8.522 8.522 11.512 0.000 0.000 0.000 3/20280 200.0 8.070 8.070 10.921 0.000 0.000 0.000 3/20280 210.0 7.668 7.668 10.393 0.000 0.000 0.000 3/20280 220.0 7.307 7.307 9.918 0.000 0.000 0.000 3/20280 230.0 6.981 6.981 9.487 0.000 0.000 0.000 3/20280 240.0 6.685 6.685 9.095 0.000 0.000 0.000 3/20280 250.0 6.415 6.415 8.736 0.000 0.000 0.000 3/20280 260.0 6.167 6.167 8.407 0.000 0.000 0.000 3/20280 270.0 5.939 5.939 8.103 0.000 0.000 0.000 3/20280 280.0 5.729 5.729 7.822 0.000 0.000 0.000 3/20280 290.0 5.533 5.533 7.561 0.000 0.000 0.000 3/20280 300.0 5.352 5.352 7.318 0.000 0.000 0.000 3/20280 310.0 5.182 5.182 7.090 0.000 0.000 0.000 3/20280 320.0 5.024 5.024 6.877 0.000 0.000 0.000 3/20280 330.0 4.875 4.875 6.678 0.000 0.000 0.000 3/20280 340.0 4.735 4.735 6.489 0.000 0.000 0.000 3/20280 350.0 4.604 4.604 6.312 0.000 0.000 0.000 3/20280 360.0 4.479 4.479 6.144 0.000 0.000 0.000 3/20280 370.0 4.362 4.362 5.986 0.000 0.000 0.000 3/20280 380.0 4.251 4.251 5.835 0.000 0.000 0.000 3/20280 390.0 4.145 4.145 5.692 0.000 0.000 0.000 3/20280 400.0 4.045 4.045 5.557 0.000 0.000 0.000 3/20280 410.0 3.949 3.949 5.427 0.000 0.000 0.000 3/20280 420.0 3.858 3.858 5.304 0.000 0.000 0.000 3/20280 430.0 3.771 3.771 5.186 0.000 0.000 0.000 3/20280 440.0 3.689 3.689 5.074 0.000 0.000 0.000 3/20280 450.0 3.609 3.609 4.966 0.000 0.000 0.000 3/20280 460.0 3.533 3.533 4.863 0.000 0.000 0.000 3/20280 470.0 3.461 3.461 4.764 0.000 0.000 0.000 3/20280 480.0 3.391 3.391 4.669 0.000 0.000 0.000 3/20280 490.0 3.324 3.324 4.578 0.000 0.000 0.000 3/20280 500.0 3.260 3.260 4.490 0.000 0.000 0.000 3/20280 510.0 3.198 3.198 4.406 0.000 0.000 0.000 3/20280 520.0 3.138 3.138 4.325 0.000 0.000 0.000 3/20280 530.0 3.081 3.081 4.246 0.000 0.000 0.000 3/20280 540.0 3.026 3.026 4.171 0.000 0.000 0.000 3/20280 550.0 2.973 2.973 4.098 0.000 0.000 0.000 3/20280 560.0 2.921 2.921 4.028 0.000 0.000 0.000 3/20280 570.0 2.871 2.871 3.960 0.000 0.000 0.000 3/20280 580.0 2.823 2.823 3.894 0.000 0.000 0.000 3/20280 590.0 2.777 2.777 3.831 0.000 0.000 0.000 3/20280 600.0 2.732 2.732 3.769 0.000 0.000 0.000 3/20280 610.0 2.689 2.689 3.710 0.000 0.000 0.000 3/20280 620.0 2.646 2.646 3.652 0.000 0.000 0.000 3/20280 630.0 2.606 2.606 3.596 0.000 0.000 0.000 3/20280 640.0 2.566 2.566 3.542 0.000 0.000 0.000 3/20280 650.0 2.528 2.528 3.489 0.000 0.000 0.000 3/20280 660.0 2.490 2.490 3.438 0.000 0.000 0.000 3/20280 670.0 2.454 2.454 3.389 0.000 0.000 0.000 3/20280 680.0 2.419 2.419 3.341 0.000 0.000 0.000 3/20280 690.0 2.385 2.385 3.294 0.000 0.000 0.000 3/20280 700.0 2.352 2.352 3.248 0.000 0.000 0.000 3/20280 710.0 2.320 2.320 3.204 0.000 0.000 0.000 3/20280 720.0 2.288 2.288 3.161 0.000 0.000 0.000 3/20280 730.0 2.258 2.258 3.119 0.000 0.000 0.000 3/20280 740.0 2.228 2.228 3.078 0.000 0.000 0.000 3/20280 750.0 2.199 2.199 3.038 0.000 0.000 0.000 3/20280 760.0 2.171 2.171 3.000 0.000 0.000 0.000 3/20280 770.0 2.143 2.143 2.962 0.000 0.000 0.000 3/20280 780.0 2.116 2.116 2.925 0.000 0.000 0.000 3/20280 790.0 2.090 2.090 2.889 0.000 0.000 0.000 3/20280 800.0 2.065 2.065 2.854 0.000 0.000 0.000 3/20280 810.0 2.040 2.040 2.820 0.000 0.000 0.000 3/20280 820.0 2.015 2.015 2.786 0.000 0.000 0.000 3/20280 830.0 1.992 1.992 2.753 0.000 0.000 0.000 3/20280 840.0 1.968 1.968 2.722 0.000 0.000 0.000 3/20280 850.0 1.946 1.946 2.690 0.000 0.000 0.000 3/20280 860.0 1.924 1.924 2.660 0.000 0.000 0.000 3/20280 870.0 1.902 1.902 2.630 0.000 0.000 0.000 3/20280 880.0 1.881 1.881 2.601 0.000 0.000 0.000 3/20280 890.0 1.860 1.860 2.572 0.000 0.000 0.000 3/20280 900.0 1.840 1.840 2.545 0.000 0.000 0.000 3/20280 910.0 1.820 1.820 2.517 0.000 0.000 0.000 3/20280 920.0 1.801 1.801 2.491 0.000 0.000 0.000 3/20280 930.0 1.782 1.782 2.464 0.000 0.000 0.000 3/20280 940.0 1.763 1.763 2.439 0.000 0.000 0.000 3/20280 950.0 1.745 1.745 2.414 0.000 0.000 0.000 3/20280 960.0 1.727 1.727 2.389 0.000 0.000 0.000 3/20280 970.0 1.709 1.709 2.365 0.000 0.000 0.000 3/20280 980.0 1.692 1.692 2.342 0.000 0.000 0.000 3/20280 990.0 1.676 1.676 2.318 0.000 0.000 0.000 3/20280 1000.0 1.659 1.659 2.296 0.000 0.000 0.000 3/20280 Thermal conductivity related properties were written into "kappa-m113104.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:17:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|