----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:24:18]------------------------- Compiled with OpenMP support (max 32 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 -1.825989904999999 1.825989904999999 4.346774655000000 b 1.825989904999999 -1.825989904999999 4.346774655000000 c 1.825989904999999 1.825989904999999 -4.346774655000000 Atomic positions (fractional): *1 Li 0.25000000000000 0.75000000000000 0.50000000000000 6.941 2 Li 0.75000000000000 0.25000000000000 0.50000000000000 6.941 *3 C 0.00000000000000 0.00000000000000 0.00000000000000 12.011 *4 N 0.14205481693853 0.14205481693853 0.00000000000000 14.007 5 N 0.85794518306147 0.85794518306147 0.00000000000000 14.007 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.651979809999999 0.000000000000000 0.000000000000000 b 0.000000000000000 3.651979809999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.693549310000000 Atomic positions (fractional): *1 Li 0.50000000000000 0.00000000000000 0.25000000000000 6.941 > 1 2 Li 0.00000000000000 0.50000000000000 0.25000000000000 6.941 > 2 3 Li 0.00000000000000 0.50000000000000 0.75000000000000 6.941 > 1 4 Li 0.50000000000000 0.00000000000000 0.75000000000000 6.941 > 2 *5 C 0.00000000000000 0.00000000000000 0.00000000000000 12.011 > 3 6 C 0.50000000000000 0.50000000000000 0.50000000000000 12.011 > 3 *7 N 0.00000000000000 0.00000000000000 0.14205481693853 14.007 > 4 8 N 0.50000000000000 0.50000000000000 0.35794518306146 14.007 > 5 9 N 0.50000000000000 0.50000000000000 0.64205481693853 14.007 > 4 10 N 0.00000000000000 0.00000000000000 0.85794518306147 14.007 > 5 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.955939429999997 0.000000000000000 0.000000000000000 b 0.000000000000000 10.955939429999997 0.000000000000000 c 0.000000000000000 0.000000000000000 8.693549310000000 Atomic positions (fractional): *1 Li 0.16666666666667 0.00000000000000 0.25000000000000 6.941 > 1 2 Li 0.50000000000000 0.00000000000000 0.25000000000000 6.941 > 1 3 Li 0.83333333333333 0.00000000000000 0.25000000000000 6.941 > 1 4 Li 0.16666666666667 0.33333333333333 0.25000000000000 6.941 > 1 5 Li 0.50000000000000 0.33333333333333 0.25000000000000 6.941 > 1 6 Li 0.83333333333333 0.33333333333333 0.25000000000000 6.941 > 1 7 Li 0.16666666666667 0.66666666666667 0.25000000000000 6.941 > 1 8 Li 0.50000000000000 0.66666666666667 0.25000000000000 6.941 > 1 9 Li 0.83333333333333 0.66666666666667 0.25000000000000 6.941 > 1 10 Li 0.00000000000000 0.16666666666667 0.25000000000000 6.941 > 2 11 Li 0.33333333333333 0.16666666666667 0.25000000000000 6.941 > 2 12 Li 0.66666666666667 0.16666666666667 0.25000000000000 6.941 > 2 13 Li 0.00000000000000 0.50000000000000 0.25000000000000 6.941 > 2 14 Li 0.33333333333333 0.50000000000000 0.25000000000000 6.941 > 2 15 Li 0.66666666666667 0.50000000000000 0.25000000000000 6.941 > 2 16 Li 0.00000000000000 0.83333333333333 0.25000000000000 6.941 > 2 17 Li 0.33333333333333 0.83333333333333 0.25000000000000 6.941 > 2 18 Li 0.66666666666667 0.83333333333333 0.25000000000000 6.941 > 2 19 Li 0.00000000000000 0.16666666666667 0.75000000000000 6.941 > 1 20 Li 0.33333333333333 0.16666666666667 0.75000000000000 6.941 > 1 21 Li 0.66666666666667 0.16666666666667 0.75000000000000 6.941 > 1 22 Li 0.00000000000000 0.50000000000000 0.75000000000000 6.941 > 1 23 Li 0.33333333333333 0.50000000000000 0.75000000000000 6.941 > 1 24 Li 0.66666666666667 0.50000000000000 0.75000000000000 6.941 > 1 25 Li 0.00000000000000 0.83333333333333 0.75000000000000 6.941 > 1 26 Li 0.33333333333333 0.83333333333333 0.75000000000000 6.941 > 1 27 Li 0.66666666666667 0.83333333333333 0.75000000000000 6.941 > 1 28 Li 0.16666666666667 0.00000000000000 0.75000000000000 6.941 > 2 29 Li 0.50000000000000 0.00000000000000 0.75000000000000 6.941 > 2 30 Li 0.83333333333333 0.00000000000000 0.75000000000000 6.941 > 2 31 Li 0.16666666666667 0.33333333333333 0.75000000000000 6.941 > 2 32 Li 0.50000000000000 0.33333333333333 0.75000000000000 6.941 > 2 33 Li 0.83333333333333 0.33333333333333 0.75000000000000 6.941 > 2 34 Li 0.16666666666667 0.66666666666667 0.75000000000000 6.941 > 2 35 Li 0.50000000000000 0.66666666666667 0.75000000000000 6.941 > 2 36 Li 0.83333333333333 0.66666666666667 0.75000000000000 6.941 > 2 *37 C 0.00000000000000 0.00000000000000 0.00000000000000 12.011 > 3 38 C 0.33333333333333 0.00000000000000 0.00000000000000 12.011 > 3 39 C 0.66666666666667 0.00000000000000 0.00000000000000 12.011 > 3 40 C 0.00000000000000 0.33333333333333 0.00000000000000 12.011 > 3 41 C 0.33333333333333 0.33333333333333 0.00000000000000 12.011 > 3 42 C 0.66666666666667 0.33333333333333 0.00000000000000 12.011 > 3 43 C 0.00000000000000 0.66666666666667 0.00000000000000 12.011 > 3 44 C 0.33333333333333 0.66666666666667 0.00000000000000 12.011 > 3 45 C 0.66666666666667 0.66666666666667 0.00000000000000 12.011 > 3 46 C 0.16666666666667 0.16666666666667 0.50000000000000 12.011 > 3 47 C 0.50000000000000 0.16666666666667 0.50000000000000 12.011 > 3 48 C 0.83333333333333 0.16666666666667 0.50000000000000 12.011 > 3 49 C 0.16666666666667 0.50000000000000 0.50000000000000 12.011 > 3 50 C 0.50000000000000 0.50000000000000 0.50000000000000 12.011 > 3 51 C 0.83333333333333 0.50000000000000 0.50000000000000 12.011 > 3 52 C 0.16666666666667 0.83333333333333 0.50000000000000 12.011 > 3 53 C 0.50000000000000 0.83333333333333 0.50000000000000 12.011 > 3 54 C 0.83333333333333 0.83333333333333 0.50000000000000 12.011 > 3 *55 N 0.00000000000000 0.00000000000000 0.14205481693853 14.007 > 4 56 N 0.33333333333333 0.00000000000000 0.14205481693853 14.007 > 4 57 N 0.66666666666667 0.00000000000000 0.14205481693853 14.007 > 4 58 N 0.00000000000000 0.33333333333333 0.14205481693853 14.007 > 4 59 N 0.33333333333333 0.33333333333333 0.14205481693853 14.007 > 4 60 N 0.66666666666667 0.33333333333333 0.14205481693853 14.007 > 4 61 N 0.00000000000000 0.66666666666667 0.14205481693853 14.007 > 4 62 N 0.33333333333333 0.66666666666667 0.14205481693853 14.007 > 4 63 N 0.66666666666667 0.66666666666667 0.14205481693853 14.007 > 4 64 N 0.16666666666667 0.16666666666667 0.35794518306146 14.007 > 5 65 N 0.50000000000000 0.16666666666667 0.35794518306146 14.007 > 5 66 N 0.83333333333333 0.16666666666667 0.35794518306146 14.007 > 5 67 N 0.16666666666667 0.50000000000000 0.35794518306146 14.007 > 5 68 N 0.50000000000000 0.50000000000000 0.35794518306146 14.007 > 5 69 N 0.83333333333333 0.50000000000000 0.35794518306146 14.007 > 5 70 N 0.16666666666667 0.83333333333333 0.35794518306146 14.007 > 5 71 N 0.50000000000000 0.83333333333333 0.35794518306146 14.007 > 5 72 N 0.83333333333333 0.83333333333333 0.35794518306146 14.007 > 5 73 N 0.16666666666667 0.16666666666667 0.64205481693853 14.007 > 4 74 N 0.50000000000000 0.16666666666667 0.64205481693853 14.007 > 4 75 N 0.83333333333333 0.16666666666667 0.64205481693853 14.007 > 4 76 N 0.16666666666667 0.50000000000000 0.64205481693853 14.007 > 4 77 N 0.50000000000000 0.50000000000000 0.64205481693853 14.007 > 4 78 N 0.83333333333333 0.50000000000000 0.64205481693853 14.007 > 4 79 N 0.16666666666667 0.83333333333333 0.64205481693853 14.007 > 4 80 N 0.50000000000000 0.83333333333333 0.64205481693853 14.007 > 4 81 N 0.83333333333333 0.83333333333333 0.64205481693853 14.007 > 4 82 N 0.00000000000000 0.00000000000000 0.85794518306147 14.007 > 5 83 N 0.33333333333333 0.00000000000000 0.85794518306147 14.007 > 5 84 N 0.66666666666667 0.00000000000000 0.85794518306147 14.007 > 5 85 N 0.00000000000000 0.33333333333333 0.85794518306147 14.007 > 5 86 N 0.33333333333333 0.33333333333333 0.85794518306147 14.007 > 5 87 N 0.66666666666667 0.33333333333333 0.85794518306147 14.007 > 5 88 N 0.00000000000000 0.66666666666667 0.85794518306147 14.007 > 5 89 N 0.33333333333333 0.66666666666667 0.85794518306147 14.007 > 5 90 N 0.66666666666667 0.66666666666667 0.85794518306147 14.007 > 5 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.2459726 0.0000000 0.0000000 0.0000000 2.2459726 0.0000000 0.0000000 0.0000000 3.8098718 -------------------------- Born effective charges -------------------------- 1 Li 0.9667512 0.0000000 0.0000000 0.0000000 0.9667512 0.0000000 0.0000000 0.0000000 1.1738868 2 Li 0.9667512 0.0000000 0.0000000 0.0000000 0.9667512 0.0000000 0.0000000 0.0000000 1.1738868 3 C -0.0655508 0.0000000 0.0000000 0.0000000 -0.0655508 0.0000000 0.0000000 0.0000000 4.2286852 4 N -0.9339758 0.0000000 0.0000000 0.0000000 -0.9339758 0.0000000 0.0000000 0.0000000 -3.2882295 5 N -0.9339758 0.0000000 0.0000000 0.0000000 -0.9339758 0.0000000 0.0000000 0.0000000 -3.2882295 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 270/270 Permutation basis: 2562/2562 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 186 Number of blocks in projector: 186 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 48 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 48 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 16 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (186, 180), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (16, 16), data: True |-- (48, 48), data: True |-- (48, 45), data: True |-- (72, 69), data: True ----- Solver_atoms: 1 -- 90 / 90 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 80 / 80 - Time: 0.073 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.077 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 270/270 Permutation basis: 2562/2562 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 186 Number of blocks in projector: 186 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 48 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 48 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 16 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (186, 180), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (16, 16), data: True |-- (48, 48), data: True |-- (48, 45), data: True |-- (72, 69), data: True Max drift after symmetrization by symfc projector: 0.00000000 (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 23:24:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:24:22]------------------------- Compiled with OpenMP support (max 32 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 -1.825989904999999 1.825989904999999 4.346774655000000 b 1.825989904999999 -1.825989904999999 4.346774655000000 c 1.825989904999999 1.825989904999999 -4.346774655000000 Atomic positions (fractional): 1 Li 0.25000000000000 0.75000000000000 0.50000000000000 6.941 2 Li 0.75000000000000 0.25000000000000 0.50000000000000 6.941 3 C 0.00000000000000 0.00000000000000 0.00000000000000 12.011 4 N 0.14205481693853 0.14205481693853 0.00000000000000 14.007 5 N 0.85794518306147 0.85794518306147 0.00000000000000 14.007 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.955939429999997 0.000000000000000 0.000000000000000 b 0.000000000000000 10.955939429999997 0.000000000000000 c 0.000000000000000 0.000000000000000 8.693549310000000 Atomic positions (fractional): 1 Li 0.16666666666667 0.00000000000000 0.25000000000000 6.941 > 1 2 Li 0.50000000000000 0.00000000000000 0.25000000000000 6.941 > 1 3 Li 0.83333333333333 0.00000000000000 0.25000000000000 6.941 > 1 4 Li 0.16666666666667 0.33333333333333 0.25000000000000 6.941 > 1 5 Li 0.50000000000000 0.33333333333333 0.25000000000000 6.941 > 1 6 Li 0.83333333333333 0.33333333333333 0.25000000000000 6.941 > 1 7 Li 0.16666666666667 0.66666666666667 0.25000000000000 6.941 > 1 8 Li 0.50000000000000 0.66666666666667 0.25000000000000 6.941 > 1 9 Li 0.83333333333333 0.66666666666667 0.25000000000000 6.941 > 1 10 Li 0.00000000000000 0.16666666666667 0.25000000000000 6.941 > 10 11 Li 0.33333333333333 0.16666666666667 0.25000000000000 6.941 > 10 12 Li 0.66666666666667 0.16666666666667 0.25000000000000 6.941 > 10 13 Li 0.00000000000000 0.50000000000000 0.25000000000000 6.941 > 10 14 Li 0.33333333333333 0.50000000000000 0.25000000000000 6.941 > 10 15 Li 0.66666666666667 0.50000000000000 0.25000000000000 6.941 > 10 16 Li 0.00000000000000 0.83333333333333 0.25000000000000 6.941 > 10 17 Li 0.33333333333333 0.83333333333333 0.25000000000000 6.941 > 10 18 Li 0.66666666666667 0.83333333333333 0.25000000000000 6.941 > 10 19 Li 0.00000000000000 0.16666666666667 0.75000000000000 6.941 > 1 20 Li 0.33333333333333 0.16666666666667 0.75000000000000 6.941 > 1 21 Li 0.66666666666667 0.16666666666667 0.75000000000000 6.941 > 1 22 Li 0.00000000000000 0.50000000000000 0.75000000000000 6.941 > 1 23 Li 0.33333333333333 0.50000000000000 0.75000000000000 6.941 > 1 24 Li 0.66666666666667 0.50000000000000 0.75000000000000 6.941 > 1 25 Li 0.00000000000000 0.83333333333333 0.75000000000000 6.941 > 1 26 Li 0.33333333333333 0.83333333333333 0.75000000000000 6.941 > 1 27 Li 0.66666666666667 0.83333333333333 0.75000000000000 6.941 > 1 28 Li 0.16666666666667 0.00000000000000 0.75000000000000 6.941 > 10 29 Li 0.50000000000000 0.00000000000000 0.75000000000000 6.941 > 10 30 Li 0.83333333333333 0.00000000000000 0.75000000000000 6.941 > 10 31 Li 0.16666666666667 0.33333333333333 0.75000000000000 6.941 > 10 32 Li 0.50000000000000 0.33333333333333 0.75000000000000 6.941 > 10 33 Li 0.83333333333333 0.33333333333333 0.75000000000000 6.941 > 10 34 Li 0.16666666666667 0.66666666666667 0.75000000000000 6.941 > 10 35 Li 0.50000000000000 0.66666666666667 0.75000000000000 6.941 > 10 36 Li 0.83333333333333 0.66666666666667 0.75000000000000 6.941 > 10 37 C 0.00000000000000 0.00000000000000 0.00000000000000 12.011 > 37 38 C 0.33333333333333 0.00000000000000 0.00000000000000 12.011 > 37 39 C 0.66666666666667 0.00000000000000 0.00000000000000 12.011 > 37 40 C 0.00000000000000 0.33333333333333 0.00000000000000 12.011 > 37 41 C 0.33333333333333 0.33333333333333 0.00000000000000 12.011 > 37 42 C 0.66666666666667 0.33333333333333 0.00000000000000 12.011 > 37 43 C 0.00000000000000 0.66666666666667 0.00000000000000 12.011 > 37 44 C 0.33333333333333 0.66666666666667 0.00000000000000 12.011 > 37 45 C 0.66666666666667 0.66666666666667 0.00000000000000 12.011 > 37 46 C 0.16666666666667 0.16666666666667 0.50000000000000 12.011 > 37 47 C 0.50000000000000 0.16666666666667 0.50000000000000 12.011 > 37 48 C 0.83333333333333 0.16666666666667 0.50000000000000 12.011 > 37 49 C 0.16666666666667 0.50000000000000 0.50000000000000 12.011 > 37 50 C 0.50000000000000 0.50000000000000 0.50000000000000 12.011 > 37 51 C 0.83333333333333 0.50000000000000 0.50000000000000 12.011 > 37 52 C 0.16666666666667 0.83333333333333 0.50000000000000 12.011 > 37 53 C 0.50000000000000 0.83333333333333 0.50000000000000 12.011 > 37 54 C 0.83333333333333 0.83333333333333 0.50000000000000 12.011 > 37 55 N 0.00000000000000 0.00000000000000 0.14205481693853 14.007 > 55 56 N 0.33333333333333 0.00000000000000 0.14205481693853 14.007 > 55 57 N 0.66666666666667 0.00000000000000 0.14205481693853 14.007 > 55 58 N 0.00000000000000 0.33333333333333 0.14205481693853 14.007 > 55 59 N 0.33333333333333 0.33333333333333 0.14205481693853 14.007 > 55 60 N 0.66666666666667 0.33333333333333 0.14205481693853 14.007 > 55 61 N 0.00000000000000 0.66666666666667 0.14205481693853 14.007 > 55 62 N 0.33333333333333 0.66666666666667 0.14205481693853 14.007 > 55 63 N 0.66666666666667 0.66666666666667 0.14205481693853 14.007 > 55 64 N 0.16666666666667 0.16666666666667 0.35794518306146 14.007 > 64 65 N 0.50000000000000 0.16666666666667 0.35794518306146 14.007 > 64 66 N 0.83333333333333 0.16666666666667 0.35794518306146 14.007 > 64 67 N 0.16666666666667 0.50000000000000 0.35794518306146 14.007 > 64 68 N 0.50000000000000 0.50000000000000 0.35794518306146 14.007 > 64 69 N 0.83333333333333 0.50000000000000 0.35794518306146 14.007 > 64 70 N 0.16666666666667 0.83333333333333 0.35794518306146 14.007 > 64 71 N 0.50000000000000 0.83333333333333 0.35794518306146 14.007 > 64 72 N 0.83333333333333 0.83333333333333 0.35794518306146 14.007 > 64 73 N 0.16666666666667 0.16666666666667 0.64205481693853 14.007 > 55 74 N 0.50000000000000 0.16666666666667 0.64205481693853 14.007 > 55 75 N 0.83333333333333 0.16666666666667 0.64205481693853 14.007 > 55 76 N 0.16666666666667 0.50000000000000 0.64205481693853 14.007 > 55 77 N 0.50000000000000 0.50000000000000 0.64205481693853 14.007 > 55 78 N 0.83333333333333 0.50000000000000 0.64205481693853 14.007 > 55 79 N 0.16666666666667 0.83333333333333 0.64205481693853 14.007 > 55 80 N 0.50000000000000 0.83333333333333 0.64205481693853 14.007 > 55 81 N 0.83333333333333 0.83333333333333 0.64205481693853 14.007 > 55 82 N 0.00000000000000 0.00000000000000 0.85794518306147 14.007 > 64 83 N 0.33333333333333 0.00000000000000 0.85794518306147 14.007 > 64 84 N 0.66666666666667 0.00000000000000 0.85794518306147 14.007 > 64 85 N 0.00000000000000 0.33333333333333 0.85794518306147 14.007 > 64 86 N 0.33333333333333 0.33333333333333 0.85794518306147 14.007 > 64 87 N 0.66666666666667 0.33333333333333 0.85794518306147 14.007 > 64 88 N 0.00000000000000 0.66666666666667 0.85794518306147 14.007 > 64 89 N 0.33333333333333 0.66666666666667 0.85794518306147 14.007 > 64 90 N 0.66666666666667 0.66666666666667 0.85794518306147 14.007 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.2459726 0.0000000 0.0000000 0.0000000 2.2459726 0.0000000 0.0000000 0.0000000 3.8098718 -------------------------- Born effective charges -------------------------- 1 Li 0.9667512 0.0000000 0.0000000 0.0000000 0.9667512 0.0000000 0.0000000 0.0000000 1.1738868 2 Li 0.9667512 0.0000000 0.0000000 0.0000000 0.9667512 0.0000000 0.0000000 0.0000000 1.1738868 3 C -0.0655508 0.0000000 0.0000000 0.0000000 -0.0655508 0.0000000 0.0000000 0.0000000 4.2286852 4 N -0.9339758 0.0000000 0.0000000 0.0000000 -0.9339758 0.0000000 0.0000000 0.0000000 -3.2882295 5 N -0.9339758 0.0000000 0.0000000 0.0000000 -0.9339758 0.0000000 0.0000000 0.0000000 -3.2882295 ---------------------------------------------------------------------------- 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: 0.00000001 (zzz) 0.00000001 (zzz) 0.00000001 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:24:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:24:26]------------------------- Compiled with OpenMP support (max 32 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 -1.825989904999999 1.825989904999999 4.346774655000000 b 1.825989904999999 -1.825989904999999 4.346774655000000 c 1.825989904999999 1.825989904999999 -4.346774655000000 Atomic positions (fractional): 1 Li 0.25000000000000 0.75000000000000 0.50000000000000 6.941 2 Li 0.75000000000000 0.25000000000000 0.50000000000000 6.941 3 C 0.00000000000000 0.00000000000000 0.00000000000000 12.011 4 N 0.14205481693853 0.14205481693853 0.00000000000000 14.007 5 N 0.85794518306147 0.85794518306147 0.00000000000000 14.007 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.955939429999997 0.000000000000000 0.000000000000000 b 0.000000000000000 10.955939429999997 0.000000000000000 c 0.000000000000000 0.000000000000000 8.693549310000000 Atomic positions (fractional): 1 Li 0.16666666666667 0.00000000000000 0.25000000000000 6.941 > 1 2 Li 0.50000000000000 0.00000000000000 0.25000000000000 6.941 > 1 3 Li 0.83333333333333 0.00000000000000 0.25000000000000 6.941 > 1 4 Li 0.16666666666667 0.33333333333333 0.25000000000000 6.941 > 1 5 Li 0.50000000000000 0.33333333333333 0.25000000000000 6.941 > 1 6 Li 0.83333333333333 0.33333333333333 0.25000000000000 6.941 > 1 7 Li 0.16666666666667 0.66666666666667 0.25000000000000 6.941 > 1 8 Li 0.50000000000000 0.66666666666667 0.25000000000000 6.941 > 1 9 Li 0.83333333333333 0.66666666666667 0.25000000000000 6.941 > 1 10 Li 0.00000000000000 0.16666666666667 0.25000000000000 6.941 > 10 11 Li 0.33333333333333 0.16666666666667 0.25000000000000 6.941 > 10 12 Li 0.66666666666667 0.16666666666667 0.25000000000000 6.941 > 10 13 Li 0.00000000000000 0.50000000000000 0.25000000000000 6.941 > 10 14 Li 0.33333333333333 0.50000000000000 0.25000000000000 6.941 > 10 15 Li 0.66666666666667 0.50000000000000 0.25000000000000 6.941 > 10 16 Li 0.00000000000000 0.83333333333333 0.25000000000000 6.941 > 10 17 Li 0.33333333333333 0.83333333333333 0.25000000000000 6.941 > 10 18 Li 0.66666666666667 0.83333333333333 0.25000000000000 6.941 > 10 19 Li 0.00000000000000 0.16666666666667 0.75000000000000 6.941 > 1 20 Li 0.33333333333333 0.16666666666667 0.75000000000000 6.941 > 1 21 Li 0.66666666666667 0.16666666666667 0.75000000000000 6.941 > 1 22 Li 0.00000000000000 0.50000000000000 0.75000000000000 6.941 > 1 23 Li 0.33333333333333 0.50000000000000 0.75000000000000 6.941 > 1 24 Li 0.66666666666667 0.50000000000000 0.75000000000000 6.941 > 1 25 Li 0.00000000000000 0.83333333333333 0.75000000000000 6.941 > 1 26 Li 0.33333333333333 0.83333333333333 0.75000000000000 6.941 > 1 27 Li 0.66666666666667 0.83333333333333 0.75000000000000 6.941 > 1 28 Li 0.16666666666667 0.00000000000000 0.75000000000000 6.941 > 10 29 Li 0.50000000000000 0.00000000000000 0.75000000000000 6.941 > 10 30 Li 0.83333333333333 0.00000000000000 0.75000000000000 6.941 > 10 31 Li 0.16666666666667 0.33333333333333 0.75000000000000 6.941 > 10 32 Li 0.50000000000000 0.33333333333333 0.75000000000000 6.941 > 10 33 Li 0.83333333333333 0.33333333333333 0.75000000000000 6.941 > 10 34 Li 0.16666666666667 0.66666666666667 0.75000000000000 6.941 > 10 35 Li 0.50000000000000 0.66666666666667 0.75000000000000 6.941 > 10 36 Li 0.83333333333333 0.66666666666667 0.75000000000000 6.941 > 10 37 C 0.00000000000000 0.00000000000000 0.00000000000000 12.011 > 37 38 C 0.33333333333333 0.00000000000000 0.00000000000000 12.011 > 37 39 C 0.66666666666667 0.00000000000000 0.00000000000000 12.011 > 37 40 C 0.00000000000000 0.33333333333333 0.00000000000000 12.011 > 37 41 C 0.33333333333333 0.33333333333333 0.00000000000000 12.011 > 37 42 C 0.66666666666667 0.33333333333333 0.00000000000000 12.011 > 37 43 C 0.00000000000000 0.66666666666667 0.00000000000000 12.011 > 37 44 C 0.33333333333333 0.66666666666667 0.00000000000000 12.011 > 37 45 C 0.66666666666667 0.66666666666667 0.00000000000000 12.011 > 37 46 C 0.16666666666667 0.16666666666667 0.50000000000000 12.011 > 37 47 C 0.50000000000000 0.16666666666667 0.50000000000000 12.011 > 37 48 C 0.83333333333333 0.16666666666667 0.50000000000000 12.011 > 37 49 C 0.16666666666667 0.50000000000000 0.50000000000000 12.011 > 37 50 C 0.50000000000000 0.50000000000000 0.50000000000000 12.011 > 37 51 C 0.83333333333333 0.50000000000000 0.50000000000000 12.011 > 37 52 C 0.16666666666667 0.83333333333333 0.50000000000000 12.011 > 37 53 C 0.50000000000000 0.83333333333333 0.50000000000000 12.011 > 37 54 C 0.83333333333333 0.83333333333333 0.50000000000000 12.011 > 37 55 N 0.00000000000000 0.00000000000000 0.14205481693853 14.007 > 55 56 N 0.33333333333333 0.00000000000000 0.14205481693853 14.007 > 55 57 N 0.66666666666667 0.00000000000000 0.14205481693853 14.007 > 55 58 N 0.00000000000000 0.33333333333333 0.14205481693853 14.007 > 55 59 N 0.33333333333333 0.33333333333333 0.14205481693853 14.007 > 55 60 N 0.66666666666667 0.33333333333333 0.14205481693853 14.007 > 55 61 N 0.00000000000000 0.66666666666667 0.14205481693853 14.007 > 55 62 N 0.33333333333333 0.66666666666667 0.14205481693853 14.007 > 55 63 N 0.66666666666667 0.66666666666667 0.14205481693853 14.007 > 55 64 N 0.16666666666667 0.16666666666667 0.35794518306146 14.007 > 64 65 N 0.50000000000000 0.16666666666667 0.35794518306146 14.007 > 64 66 N 0.83333333333333 0.16666666666667 0.35794518306146 14.007 > 64 67 N 0.16666666666667 0.50000000000000 0.35794518306146 14.007 > 64 68 N 0.50000000000000 0.50000000000000 0.35794518306146 14.007 > 64 69 N 0.83333333333333 0.50000000000000 0.35794518306146 14.007 > 64 70 N 0.16666666666667 0.83333333333333 0.35794518306146 14.007 > 64 71 N 0.50000000000000 0.83333333333333 0.35794518306146 14.007 > 64 72 N 0.83333333333333 0.83333333333333 0.35794518306146 14.007 > 64 73 N 0.16666666666667 0.16666666666667 0.64205481693853 14.007 > 55 74 N 0.50000000000000 0.16666666666667 0.64205481693853 14.007 > 55 75 N 0.83333333333333 0.16666666666667 0.64205481693853 14.007 > 55 76 N 0.16666666666667 0.50000000000000 0.64205481693853 14.007 > 55 77 N 0.50000000000000 0.50000000000000 0.64205481693853 14.007 > 55 78 N 0.83333333333333 0.50000000000000 0.64205481693853 14.007 > 55 79 N 0.16666666666667 0.83333333333333 0.64205481693853 14.007 > 55 80 N 0.50000000000000 0.83333333333333 0.64205481693853 14.007 > 55 81 N 0.83333333333333 0.83333333333333 0.64205481693853 14.007 > 55 82 N 0.00000000000000 0.00000000000000 0.85794518306147 14.007 > 64 83 N 0.33333333333333 0.00000000000000 0.85794518306147 14.007 > 64 84 N 0.66666666666667 0.00000000000000 0.85794518306147 14.007 > 64 85 N 0.00000000000000 0.33333333333333 0.85794518306147 14.007 > 64 86 N 0.33333333333333 0.33333333333333 0.85794518306147 14.007 > 64 87 N 0.66666666666667 0.33333333333333 0.85794518306147 14.007 > 64 88 N 0.00000000000000 0.66666666666667 0.85794518306147 14.007 > 64 89 N 0.33333333333333 0.66666666666667 0.85794518306147 14.007 > 64 90 N 0.66666666666667 0.66666666666667 0.85794518306147 14.007 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.2459726 0.0000000 0.0000000 0.0000000 2.2459726 0.0000000 0.0000000 0.0000000 3.8098718 -------------------------- Born effective charges -------------------------- 1 Li 0.9667512 0.0000000 0.0000000 0.0000000 0.9667512 0.0000000 0.0000000 0.0000000 1.1738868 2 Li 0.9667512 0.0000000 0.0000000 0.0000000 0.9667512 0.0000000 0.0000000 0.0000000 1.1738868 3 C -0.0655508 0.0000000 0.0000000 0.0000000 -0.0655508 0.0000000 0.0000000 0.0000000 4.2286852 4 N -0.9339758 0.0000000 0.0000000 0.0000000 -0.9339758 0.0000000 0.0000000 0.0000000 -3.2882295 5 N -0.9339758 0.0000000 0.0000000 0.0000000 -0.9339758 0.0000000 0.0000000 0.0000000 -3.2882295 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (zzz) 0.00000001 (zzz) 0.00000001 (zzz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 2 14 84 ] Grid generation matrix: [ 0 14 14 ] [ 14 0 14 ] [ 6 6 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: 1.07, Number of G-points: 309, Lambda: 0.19 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/228) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 228 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 8.631 ( 0.000 0.000 0.000) 0.000 8.631 ( 0.000 0.000 0.000) 0.000 9.247 ( 0.000 0.000 0.000) 0.000 12.189 ( 0.000 0.000 0.000) 0.000 12.189 ( 0.000 0.000 0.000) 0.000 13.255 ( 0.000 0.000 0.000) 0.000 15.195 ( 0.000 0.000 0.000) 0.000 15.195 ( 0.000 0.000 0.000) 0.000 19.853 ( 0.000 0.000 0.000) 0.000 19.853 ( 0.000 0.000 0.000) 0.000 38.958 ( 0.000 0.000 0.000) 0.000 61.923 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/228) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 323 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.953 ( 0.000 0.000 -0.000) 0.000 5.502 ( 0.000 0.000 0.000) 0.000 6.474 ( 0.000 0.000 -0.000) 0.000 8.338 ( -0.000 0.000 0.000) 0.000 8.504 ( 0.000 -0.000 -0.000) 0.000 10.803 ( 0.000 0.000 -0.000) 0.000 11.883 ( -0.000 -0.000 0.000) 0.000 13.570 ( 0.000 0.000 0.000) 0.000 13.846 ( 0.000 0.000 0.000) 0.000 14.495 ( -0.000 0.000 0.000) 0.000 14.942 ( 0.000 0.000 -0.000) 0.000 19.821 ( 0.000 0.000 0.000) 0.000 20.156 ( 0.000 0.000 -0.000) 0.000 38.852 ( 0.000 0.000 0.000) 0.000 62.942 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 3 (3/228) ======================= q-point: (-0.50 0.00 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.950 ( 1.101 -1.869 -8.548) 8.819 5.246 ( 4.444 -24.236 -10.288) 26.702 6.821 ( 12.297 16.625 11.339) 23.584 7.841 ( 5.674 -34.091 -42.546) 54.814 8.872 ( 1.466 14.424 36.202) 38.998 10.573 ( -0.955 -18.882 3.548) 19.237 12.067 ( -5.503 20.497 -3.787) 21.558 13.088 ( -25.941 -10.491 -1.763) 28.037 13.580 ( -32.178 13.885 -0.777) 35.054 14.945 ( 29.578 -1.445 12.589) 32.178 15.198 ( 21.944 0.934 -5.337) 22.603 19.843 ( 1.996 0.104 -0.000) 1.999 20.152 ( -0.263 -0.164 1.764) 1.791 38.845 ( 0.132 -0.726 -0.388) 0.834 62.995 ( -6.001 11.088 -11.322) 16.945 ======================= Grid point 4 (4/228) ======================= q-point: ( 0.00 0.00 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.554 ( 15.483 15.483 0.000) 21.897 0.837 ( 21.779 21.779 0.000) 30.800 2.008 ( 50.402 50.402 0.000) 71.279 8.684 ( 2.522 2.522 0.000) 3.567 8.721 ( 4.523 4.523 0.000) 6.397 9.315 ( 3.451 3.451 0.000) 4.880 12.161 ( -1.501 -1.501 0.000) 2.122 13.136 ( -6.038 -6.038 0.000) 8.539 14.992 ( -10.300 -10.300 0.000) 14.567 15.252 ( 2.827 2.827 0.000) 3.998 15.674 ( 4.333 4.333 0.000) 6.128 19.854 ( 0.060 0.060 0.000) 0.085 20.797 ( -1.279 -1.279 0.000) 1.809 38.954 ( -0.182 -0.182 0.000) 0.258 61.906 ( -0.811 -0.811 0.000) 1.147 ======================= Grid point 5 (5/228) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.245 ( 20.046 20.046 0.000) 28.349 1.709 ( 22.786 22.786 0.000) 32.224 3.907 ( 46.210 46.210 0.000) 65.351 8.806 ( 3.325 3.325 0.000) 4.702 8.974 ( 8.180 8.180 0.000) 11.569 9.511 ( 6.415 6.415 0.000) 9.072 12.058 ( -3.942 -3.942 0.000) 5.575 12.792 ( -11.308 -11.308 0.000) 15.993 14.406 ( -19.282 -19.282 0.000) 27.268 15.408 ( 5.011 5.011 0.000) 7.087 15.924 ( 8.372 8.372 0.000) 11.839 19.861 ( 0.400 0.400 0.000) 0.566 20.728 ( -2.139 -2.139 0.000) 3.026 38.947 ( -0.154 -0.154 0.000) 0.218 61.865 ( -1.222 -1.222 0.000) 1.728 ======================= Grid point 6 (6/228) ======================= q-point: (-0.50 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.891 ( 6.300 -12.268 -13.981) 19.638 4.888 ( 8.296 -22.887 -20.105) 31.573 7.361 ( 14.034 -29.506 -35.968) 48.593 7.456 ( 19.452 10.742 13.464) 25.981 9.020 ( -0.062 -1.244 30.249) 30.274 10.152 ( -0.812 -19.896 4.384) 20.390 12.259 ( -16.533 7.427 -2.951) 18.363 12.527 ( -19.288 13.292 -5.469) 24.054 13.239 ( -32.822 17.740 -1.337) 37.333 15.385 ( 24.707 -7.604 22.225) 34.091 15.682 ( 22.502 0.045 -9.774) 24.533 19.893 ( 2.761 -0.148 -0.162) 2.770 20.142 ( -0.070 -0.381 4.043) 4.061 38.832 ( 0.298 -0.949 -0.691) 1.211 63.118 ( -12.653 19.297 -20.064) 30.578 ======================= Grid point 7 (7/228) ======================= q-point: (-0.50 0.00 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.751 ( 18.565 -24.265 -16.362) 34.658 4.712 ( 7.507 -11.357 -29.766) 32.731 7.132 ( 25.912 -31.542 -34.972) 53.753 8.044 ( 12.796 10.683 23.351) 28.690 8.847 ( 0.833 -13.783 22.736) 26.601 9.851 ( 3.818 -12.210 4.610) 13.599 11.945 ( -14.093 3.681 -3.706) 15.030 12.646 ( -17.783 23.571 -7.964) 30.582 13.026 ( -29.908 23.785 -0.217) 38.214 15.615 ( 18.867 -12.797 23.904) 33.032 15.993 ( 14.991 -6.606 -8.568) 18.487 19.932 ( 1.903 -0.812 -0.676) 2.177 20.137 ( 0.587 -0.690 6.278) 6.343 38.823 ( 0.487 -0.741 -0.849) 1.228 63.221 ( -19.018 22.091 -24.635) 38.165 ======================= Grid point 8 (8/228) ======================= q-point: ( 0.00 0.00 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.123 ( 24.754 24.754 0.000) 35.008 2.611 ( 23.136 23.136 0.000) 32.719 5.591 ( 39.505 39.505 0.000) 55.868 8.907 ( 1.277 1.277 0.000) 1.807 9.340 ( 10.204 10.204 0.000) 14.431 9.799 ( 7.995 7.995 0.000) 11.307 11.845 ( -6.923 -6.923 0.000) 9.791 12.274 ( -14.758 -14.758 0.000) 20.872 13.519 ( -25.510 -25.510 0.000) 36.076 15.630 ( 6.146 6.146 0.000) 8.691 16.318 ( 11.550 11.550 0.000) 16.335 19.888 ( 0.941 0.941 0.000) 1.331 20.633 ( -2.710 -2.710 0.000) 3.832 38.944 ( 0.011 0.011 0.000) 0.015 61.818 ( -1.116 -1.116 0.000) 1.579 ======================= Grid point 9 (9/228) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.167 ( 28.374 28.374 0.000) 40.127 3.505 ( 22.358 22.358 0.000) 31.619 6.973 ( 30.955 30.955 0.000) 43.776 8.856 ( -4.577 -4.577 0.000) 6.473 9.744 ( 10.106 10.106 0.000) 14.292 10.106 ( 7.243 7.243 0.000) 10.243 11.530 ( -8.855 -8.855 0.000) 12.523 11.684 ( -14.678 -14.678 0.000) 20.757 12.467 ( -27.421 -27.421 0.000) 38.779 15.873 ( 6.081 6.081 0.000) 8.599 16.807 ( 13.088 13.088 0.000) 18.510 19.932 ( 1.282 1.282 0.000) 1.814 20.514 ( -3.445 -3.445 0.000) 4.871 38.946 ( 0.083 0.083 0.000) 0.117 61.782 ( -0.697 -0.697 0.000) 0.985 ======================= Grid point 12 (10/228) ======================= q-point: ( 0.00 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.323 ( 30.484 30.484 0.000) 43.111 4.334 ( 19.521 19.521 0.000) 27.607 7.998 ( 21.268 21.268 0.000) 30.077 8.495 ( -14.301 -14.301 0.000) 20.225 10.100 ( 7.698 7.698 0.000) 10.886 10.326 ( 3.431 3.431 0.000) 4.853 11.189 ( -9.998 -9.998 0.000) 14.140 11.196 ( -7.458 -7.458 0.000) 10.547 11.451 ( -23.425 -23.425 0.000) 33.128 16.090 ( 4.859 4.859 0.000) 6.872 17.311 ( 12.234 12.234 0.000) 17.302 19.981 ( 1.145 1.145 0.000) 1.619 20.363 ( -4.223 -4.223 0.000) 5.973 38.948 ( 0.008 0.008 0.000) 0.011 61.763 ( -0.278 -0.278 0.000) 0.393 ======================= Grid point 13 (11/228) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.976 ( 12.367 12.367 0.000) 17.489 5.529 ( 30.820 30.820 0.000) 43.586 7.744 ( -23.579 -23.579 0.000) 33.346 8.628 ( 10.850 10.850 0.000) 15.344 10.300 ( 1.452 1.452 0.000) 2.054 10.347 ( -1.839 -1.839 0.000) 2.601 10.740 ( -11.061 -11.061 0.000) 15.643 10.916 ( -4.175 -4.175 0.000) 5.904 11.007 ( -2.058 -2.058 0.000) 2.911 16.241 ( 2.698 2.698 0.000) 3.815 17.720 ( 8.032 8.032 0.000) 11.358 20.017 ( 0.634 0.634 0.000) 0.897 20.202 ( -3.576 -3.576 0.000) 5.057 38.947 ( -0.052 -0.052 0.000) 0.074 61.757 ( -0.052 -0.052 0.000) 0.074 ======================= Grid point 17 (12/228) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 212 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.230 ( 0.000 0.000 0.000) 0.000 6.700 ( -0.003 -0.003 0.000) 0.004 6.710 ( 0.003 0.003 0.000) 0.004 8.841 ( 0.000 0.000 0.000) 0.000 10.255 ( 0.000 0.000 0.000) 0.000 10.288 ( 0.000 0.000 0.000) 0.000 10.591 ( -0.000 -0.000 0.000) 0.000 10.838 ( 0.000 0.000 0.000) 0.000 10.980 ( 0.000 0.000 0.000) 0.000 16.294 ( 0.000 0.000 0.000) 0.000 17.887 ( 0.000 0.000 0.000) 0.000 20.030 ( 0.000 0.000 0.000) 0.000 20.124 ( 0.000 0.000 0.000) 0.000 38.946 ( 0.000 0.000 0.000) 0.000 61.757 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 31 (13/228) ======================= q-point: (-0.15 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 630 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.872 ( 0.000 -13.516 -63.616) 65.036 1.900 ( -0.000 -43.951 -7.381) 44.567 2.610 ( -0.000 -54.294 -26.652) 60.483 8.365 ( -0.000 8.671 9.140) 12.599 8.966 ( -0.000 -19.135 9.347) 21.296 9.416 ( -0.000 -10.297 4.008) 11.050 12.366 ( 0.000 -6.308 -4.705) 7.869 12.916 ( -0.000 -5.046 6.045) 7.874 15.041 ( 0.000 7.481 0.383) 7.490 15.056 ( 0.000 6.785 -0.260) 6.790 15.836 ( 0.000 18.937 -12.522) 22.703 19.847 ( 0.000 0.284 -0.027) 0.285 20.447 ( -0.000 -5.487 21.427) 22.118 38.893 ( -0.000 0.826 3.601) 3.694 63.254 ( 0.000 48.313 -98.733) 109.920 ======================= Grid point 32 (14/228) ======================= q-point: ( 0.35 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 630 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.512 ( -0.000 9.734 27.489) 29.161 4.415 ( 0.000 35.341 7.556) 36.139 6.173 ( -0.000 44.217 37.786) 58.162 7.298 ( -0.000 -20.099 -10.991) 22.908 9.606 ( 0.000 2.563 -25.719) 25.846 10.266 ( 0.000 21.058 -5.197) 21.690 12.385 ( -0.000 -23.253 14.037) 27.161 13.052 ( 0.000 13.175 4.301) 13.859 14.354 ( -0.000 -14.223 -1.159) 14.270 14.574 ( -0.000 -8.388 5.740) 10.164 15.186 ( 0.000 -1.028 -19.332) 19.360 19.828 ( -0.000 -0.298 0.008) 0.298 20.234 ( 0.000 -1.314 -5.804) 5.951 38.844 ( 0.000 1.243 -2.648) 2.926 62.877 ( -0.000 -11.181 30.069) 32.080 ======================= Grid point 33 (15/228) ======================= q-point: ( 0.35 -0.01 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.721 ( 2.275 10.507 15.325) 18.720 5.054 ( 0.064 29.444 9.624) 30.977 7.001 ( 11.856 -20.239 -6.062) 24.226 7.092 ( 11.491 33.886 31.975) 47.986 9.523 ( -0.080 -10.347 -30.414) 32.126 10.649 ( -1.047 17.512 -4.429) 18.094 11.900 ( -5.174 -18.923 13.105) 23.592 13.049 ( -24.621 12.454 2.051) 27.668 13.559 ( -33.331 -13.633 1.397) 36.039 14.902 ( 29.107 -6.821 8.029) 30.955 15.409 ( 21.282 0.825 -17.690) 27.686 19.843 ( 1.930 -0.092 0.053) 1.932 20.203 ( 0.009 -1.858 -3.459) 3.926 38.868 ( 0.116 0.947 -2.578) 2.749 62.720 ( -5.162 0.388 16.456) 17.251 ======================= Grid point 34 (16/228) ======================= q-point: (-0.15 -0.01 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 630 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.994 ( 19.127 -19.127 -14.590) 30.733 1.784 ( 15.390 -15.390 -57.383) 61.372 2.194 ( 37.178 -37.178 -39.052) 65.494 8.602 ( 2.829 -2.829 8.856) 9.717 8.620 ( 4.336 -4.336 10.127) 11.839 9.294 ( 3.729 -3.729 2.229) 5.725 12.210 ( -1.708 1.708 -4.814) 5.386 12.842 ( 14.019 -14.019 12.067) 23.210 14.989 ( -10.275 10.275 0.300) 14.535 15.250 ( 2.965 -2.965 0.103) 4.194 16.145 ( -19.385 19.385 -20.125) 34.008 19.854 ( 0.087 -0.087 -0.095) 0.156 20.350 ( 9.976 -9.976 26.110) 29.678 38.907 ( -1.215 1.215 2.069) 2.690 63.975 ( -56.780 56.780 -116.461) 141.460 ======================= Grid point 36 (17/228) ======================= q-point: ( 0.35 -0.01 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.029 ( 9.478 9.197 2.939) 13.530 5.525 ( 1.005 15.797 5.173) 16.652 6.940 ( 18.422 -14.832 1.829) 23.722 7.912 ( 13.348 22.603 27.841) 38.264 9.245 ( 3.941 -20.025 -32.018) 37.969 10.780 ( -1.918 -5.539 -1.086) 5.961 11.582 ( -9.774 5.709 8.857) 14.373 12.650 ( -34.591 -3.317 0.531) 34.754 12.713 ( -31.111 5.685 0.658) 31.633 15.326 ( 26.534 -6.354 12.447) 29.989 15.923 ( 26.749 0.608 -15.245) 30.794 19.895 ( 3.208 0.058 0.197) 3.214 20.161 ( -0.473 -2.019 -1.628) 2.637 38.882 ( 0.122 0.216 -2.434) 2.447 62.681 ( -9.689 10.048 4.660) 14.716 ======================= Grid point 37 (18/228) ======================= q-point: (-0.65 -0.01 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.437 ( 18.548 3.776 -7.663) 20.421 5.655 ( 3.404 -6.808 -8.654) 11.525 7.125 ( 10.826 2.503 17.697) 20.896 8.457 ( 12.415 6.950 19.776) 24.363 8.978 ( 13.206 -22.711 -26.651) 37.423 10.427 ( -3.238 -19.482 3.276) 20.019 11.675 ( -13.186 21.330 2.980) 25.254 11.977 ( -26.218 0.172 0.062) 26.219 12.303 ( -31.683 13.306 -0.355) 34.365 15.665 ( 22.478 -8.539 15.419) 28.565 16.400 ( 23.100 -2.957 -13.465) 26.901 19.959 ( 3.266 -0.216 0.287) 3.286 20.110 ( -0.863 -1.681 0.188) 1.899 38.883 ( 0.168 -0.360 -2.336) 2.369 62.713 ( -14.167 16.509 -3.661) 22.060 ======================= Grid point 38 (19/228) ======================= q-point: (-0.15 -0.01 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.167 ( 17.742 3.118 -51.280) 54.352 2.574 ( 42.064 -10.059 -18.123) 46.894 4.111 ( 49.891 34.206 -10.817) 61.451 8.269 ( -12.984 11.530 8.470) 19.320 9.336 ( 21.730 -3.552 10.029) 24.195 9.655 ( 13.942 0.004 3.606) 14.401 12.344 ( 7.090 -14.134 -3.039) 16.101 12.833 ( -13.174 -2.737 -12.965) 18.685 14.471 ( -15.679 -22.375 -0.032) 27.322 15.221 ( -4.265 15.425 -0.920) 16.030 15.717 ( -2.534 10.244 7.618) 13.015 19.851 ( -0.188 0.893 -0.106) 0.919 20.496 ( -1.587 1.490 13.655) 13.827 38.888 ( 0.244 0.036 4.675) 4.682 62.547 ( -17.233 -7.192 -58.583) 61.487 ======================= Grid point 39 (20/228) ======================= q-point: (-0.15 -0.01 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.698 ( 20.862 12.366 -35.405) 42.915 3.255 ( 40.343 -2.850 -17.516) 44.073 5.685 ( 39.788 35.193 -8.219) 53.751 8.284 ( -17.031 18.963 7.774) 26.647 9.656 ( 18.848 -4.811 11.503) 22.599 9.955 ( 16.199 0.202 2.911) 16.459 12.126 ( 3.541 -18.411 -2.291) 18.888 12.353 ( -18.825 -11.489 -15.897) 27.186 13.596 ( -21.049 -29.068 -0.172) 35.889 15.471 ( -2.149 16.181 -2.597) 16.529 16.049 ( 4.736 18.691 12.785) 23.136 19.877 ( 0.293 1.675 -0.243) 1.718 20.463 ( -4.027 1.060 8.778) 9.716 38.900 ( 0.661 0.206 4.026) 4.085 62.214 ( -4.801 -6.620 -32.037) 33.064 ======================= Grid point 40 (21/228) ======================= q-point: (-0.65 -0.01 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.850 ( 26.424 -9.413 -14.645) 31.643 5.467 ( 0.547 -12.454 -16.784) 20.907 7.350 ( -1.907 8.985 25.667) 27.261 8.702 ( 13.004 -5.574 12.758) 19.051 8.869 ( 19.886 -23.433 -18.932) 36.097 10.063 ( 1.271 -12.510 3.933) 13.175 11.608 ( -14.617 6.308 -1.081) 15.957 11.857 ( -19.070 25.812 1.245) 32.117 12.020 ( -27.268 16.879 0.147) 32.069 15.853 ( 17.605 -12.639 16.978) 27.530 16.675 ( 16.489 -9.143 -12.713) 22.740 20.003 ( 2.159 -0.976 -0.462) 2.413 20.071 ( -0.329 -0.770 2.319) 2.465 38.878 ( 0.340 -0.498 -2.286) 2.364 62.752 ( -17.795 19.012 -7.877) 27.206 ======================= Grid point 42 (22/228) ======================= q-point: (-0.15 -0.01 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.451 ( 22.515 20.635 -18.823) 35.876 4.018 ( 36.497 3.301 -17.717) 40.704 6.998 ( 28.342 29.950 -6.778) 41.788 8.292 ( -20.965 18.438 6.040) 28.565 9.875 ( 11.070 -2.561 13.495) 17.641 10.276 ( 16.946 -1.241 2.349) 17.153 11.704 ( -18.889 -11.514 -10.296) 24.400 11.815 ( 1.228 -21.453 -3.953) 21.849 12.571 ( -21.075 -31.768 -0.290) 38.124 15.753 ( -1.075 15.423 -4.731) 16.168 16.556 ( 6.572 20.514 11.358) 24.352 19.925 ( 0.786 2.020 -0.369) 2.198 20.386 ( -4.987 0.139 5.700) 7.575 38.917 ( 0.582 0.182 2.950) 3.012 62.057 ( 1.611 -6.930 -16.631) 18.089 ======================= Grid point 43 (23/228) ======================= q-point: (-0.15 -0.01 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.346 ( 21.640 25.065 -4.400) 33.405 4.789 ( 31.013 7.825 -18.467) 36.933 7.829 ( -1.363 12.755 6.804) 14.521 8.229 ( -7.696 17.225 -9.310) 21.038 10.005 ( 1.942 3.434 14.479) 15.007 10.532 ( 14.952 -5.596 1.934) 16.081 11.127 ( -18.759 -9.488 -7.044) 22.171 11.446 ( 1.983 -18.978 -2.967) 19.310 11.632 ( -11.555 -27.857 -0.945) 30.173 16.014 ( -1.427 13.215 -7.052) 15.047 17.066 ( 4.975 19.090 10.445) 22.322 19.980 ( 0.920 1.695 -0.511) 1.995 20.276 ( -5.214 -1.074 3.351) 6.290 38.928 ( 0.248 0.049 2.143) 2.158 61.987 ( 5.777 -7.885 -7.490) 12.314 ======================= Grid point 46 (24/228) ======================= q-point: (-0.15 -0.01 0.51) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.141 ( 16.911 12.627 0.055) 21.105 5.580 ( 22.424 21.591 -10.744) 32.931 7.426 ( -27.649 -8.078 5.284) 29.286 8.666 ( 4.547 14.785 -12.716) 20.025 10.105 ( -3.546 8.608 12.504) 15.589 10.541 ( -11.783 -6.639 1.840) 13.650 10.653 ( 7.457 -14.810 -1.722) 16.671 11.129 ( 1.235 -14.555 -1.922) 14.733 11.211 ( 5.039 -11.469 -3.101) 12.906 16.198 ( -3.311 9.969 -8.884) 13.758 17.458 ( -0.081 14.999 10.715) 18.434 20.021 ( 0.638 0.893 -0.672) 1.287 20.156 ( -3.936 -1.338 1.450) 4.403 38.930 ( -0.011 -0.006 1.715) 1.715 61.963 ( 8.270 -8.860 -2.528) 12.380 ======================= Grid point 47 (25/228) ======================= q-point: ( 0.85 -0.01 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 630 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.429 ( 5.106 -5.106 -4.022) 8.266 6.313 ( -13.085 13.085 11.151) 21.604 6.779 ( -0.180 0.180 -10.811) 10.814 8.857 ( -5.066 5.066 -11.927) 13.913 10.219 ( -2.325 2.325 -1.263) 3.523 10.239 ( -10.103 10.103 14.074) 20.055 10.602 ( 15.284 -15.284 -0.117) 21.615 11.010 ( 6.989 -6.989 -1.760) 10.040 11.162 ( 7.062 -7.062 -2.776) 10.366 16.264 ( -6.392 6.392 -9.581) 13.173 17.610 ( -7.885 7.885 11.093) 15.729 20.037 ( 0.032 -0.032 -0.774) 0.775 20.099 ( -0.907 0.907 0.622) 1.425 38.929 ( -0.044 0.044 1.587) 1.588 61.958 ( 9.187 -9.187 -0.946) 13.026 ======================= Grid point 52 (26/228) ======================= q-point: ( 0.35 -0.01 -0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.221 ( -20.165 -5.746 23.149) 31.233 3.774 ( -29.173 6.115 26.394) 39.813 5.474 ( -45.311 19.780 34.999) 60.574 7.769 ( 16.006 11.377 -13.243) 23.686 9.412 ( -14.643 -2.615 -21.415) 26.074 9.874 ( -17.741 0.069 -5.044) 18.444 12.546 ( -3.924 -17.165 4.718) 18.229 12.846 ( 14.279 -3.590 14.755) 20.844 14.160 ( 16.215 -27.581 0.492) 31.998 15.155 ( 5.385 22.152 1.850) 22.872 15.381 ( 1.674 13.256 -19.440) 23.589 19.849 ( 0.220 1.416 0.116) 1.438 20.256 ( 0.165 0.754 -9.035) 9.068 38.825 ( -0.789 0.132 -2.446) 2.573 63.136 ( 22.112 -7.854 42.312) 48.384 ======================= Grid point 53 (27/228) ======================= q-point: ( 0.35 -0.01 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.625 ( -31.754 8.856 14.714) 36.100 3.563 ( -11.731 8.303 50.902) 52.892 5.169 ( -41.989 35.038 28.252) 61.554 8.336 ( 11.649 17.416 -15.602) 26.124 8.961 ( -21.089 -5.591 -18.236) 28.435 9.625 ( -11.059 4.106 -3.861) 12.413 12.154 ( -0.071 -12.280 5.104) 13.299 13.038 ( 13.298 -7.789 16.365) 22.479 14.008 ( 20.674 -24.662 -0.104) 32.181 15.526 ( -2.746 12.435 2.644) 13.006 15.630 ( -1.550 9.404 -21.042) 23.100 19.878 ( -0.316 1.263 0.434) 1.373 20.269 ( -1.353 1.735 -12.117) 12.315 38.818 ( -0.135 0.043 -2.112) 2.117 63.366 ( 26.306 -19.086 49.271) 59.024 ======================= Grid point 59 (28/228) ======================= q-point: (-0.31 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 646 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.318 ( 0.000 -10.507 -34.293) 35.867 3.684 ( -0.000 -39.093 -8.257) 39.955 5.271 ( 0.000 -47.243 -42.268) 63.391 7.654 ( -0.000 16.181 12.892) 20.689 9.438 ( -0.000 -14.013 21.498) 25.662 9.875 ( -0.000 -18.341 5.491) 19.145 12.796 ( 0.000 17.051 -12.697) 21.260 12.815 ( -0.000 -11.015 -5.517) 12.320 14.621 ( 0.000 12.915 0.912) 12.947 14.747 ( 0.000 9.091 -2.514) 9.432 15.239 ( -0.000 5.496 18.146) 18.960 19.834 ( 0.000 0.369 -0.016) 0.370 20.248 ( -0.000 -0.086 8.727) 8.727 38.823 ( -0.000 -0.705 2.390) 2.492 63.216 ( 0.000 23.823 -43.721) 49.790 ======================= Grid point 60 (29/228) ======================= q-point: ( 0.19 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 630 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.142 ( -0.000 15.672 59.848) 61.866 2.750 ( 0.000 42.590 5.563) 42.951 3.700 ( 0.000 55.095 15.984) 57.367 8.152 ( 0.000 -13.098 -8.396) 15.557 9.371 ( 0.000 21.335 -9.857) 23.502 9.659 ( 0.000 14.391 -4.645) 15.122 12.519 ( 0.000 9.296 4.086) 10.155 12.839 ( -0.000 -11.416 8.569) 14.274 14.864 ( -0.000 -10.516 -0.431) 10.525 14.895 ( -0.000 -9.556 1.099) 9.619 15.606 ( 0.000 -6.212 -4.287) 7.548 19.841 ( -0.000 -0.357 0.020) 0.357 20.479 ( 0.000 -1.151 -13.884) 13.931 38.887 ( 0.000 0.166 -4.664) 4.667 62.623 ( -0.000 -20.317 63.108) 66.298 ======================= Grid point 61 (30/228) ======================= q-point: ( 0.19 -0.02 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.536 ( 4.658 20.478 42.281) 47.210 3.406 ( -11.025 41.827 10.507) 44.513 5.049 ( 27.853 45.664 11.605) 54.733 7.972 ( 11.798 -17.435 -7.493) 22.345 9.731 ( -2.656 17.455 -11.479) 21.059 9.966 ( -0.943 17.870 -4.164) 18.373 12.435 ( -10.010 -10.194 8.103) 16.425 12.575 ( -12.233 -0.068 9.823) 15.689 14.151 ( -27.397 -16.769 0.411) 32.124 15.109 ( 20.752 -7.010 1.816) 21.979 15.703 ( 15.094 0.363 -12.278) 19.461 19.847 ( 1.243 -0.188 0.086) 1.260 20.440 ( 1.091 -3.873 -8.820) 9.694 38.897 ( 0.088 0.686 -4.301) 4.356 62.324 ( -4.244 -6.259 37.390) 38.148 ======================= Grid point 62 (31/228) ======================= q-point: (-0.31 -0.02 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.639 ( -9.952 -37.122 -13.158) 40.623 3.351 ( 14.697 -17.161 -36.986) 43.341 4.597 ( 21.227 -42.548 -45.480) 65.798 8.043 ( 11.164 12.003 14.565) 21.928 9.057 ( -3.618 -20.378 18.618) 27.839 9.573 ( 1.422 -13.175 4.801) 14.094 12.427 ( -14.698 -5.898 -5.278) 16.693 13.076 ( 3.610 5.673 -10.919) 12.823 14.471 ( -22.502 15.320 0.024) 27.222 15.242 ( 16.338 3.349 -0.552) 16.687 15.491 ( 4.680 10.520 15.382) 19.213 19.853 ( 1.094 0.216 -0.159) 1.126 20.236 ( 1.415 -2.415 11.709) 12.039 38.820 ( -0.198 0.483 1.667) 1.747 63.691 ( -12.838 34.771 -53.588) 65.158 ======================= Grid point 63 (32/228) ======================= q-point: (-0.31 -0.02 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 639 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.076 ( 21.462 -21.462 -15.590) 34.121 3.335 ( 14.286 -14.286 -42.535) 47.089 4.397 ( 34.369 -34.369 -43.995) 65.559 8.493 ( 3.263 -3.263 16.091) 16.740 8.593 ( 7.737 -7.737 16.837) 20.080 9.450 ( 6.802 -6.802 3.748) 10.324 12.197 ( -4.712 4.712 -6.073) 9.016 13.166 ( 0.712 -0.712 -10.480) 10.529 14.400 ( -19.181 19.181 0.276) 27.127 15.437 ( 6.320 -6.320 -0.929) 8.986 15.665 ( -5.211 5.211 15.462) 17.128 19.870 ( 0.530 -0.530 -0.393) 0.847 20.222 ( 3.243 -3.243 13.298) 14.067 38.825 ( -0.844 0.844 1.241) 1.721 63.934 ( -30.627 30.627 -56.097) 70.872 ======================= Grid point 64 (33/228) ======================= q-point: ( 0.19 -0.02 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.127 ( 12.390 22.672 23.762) 35.102 4.039 ( -5.179 39.126 14.531) 42.057 6.407 ( 29.612 33.877 9.657) 46.020 7.906 ( 19.399 -21.506 -6.241) 29.628 9.935 ( -2.977 8.881 -14.262) 17.063 10.310 ( -2.025 19.750 -3.099) 20.094 11.906 ( -8.903 -21.593 12.642) 26.559 12.283 ( -25.550 7.541 3.063) 26.815 13.201 ( -32.382 -18.956 0.562) 37.527 15.402 ( 20.503 -4.819 3.816) 21.404 16.129 ( 22.644 3.277 -12.054) 25.860 19.883 ( 2.222 0.284 0.216) 2.251 20.374 ( 0.959 -4.912 -5.709) 7.592 38.914 ( 0.114 0.729 -3.329) 3.410 62.189 ( -6.238 2.329 20.367) 21.428 ======================= Grid point 65 (34/228) ======================= q-point: ( 0.19 -0.02 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.891 ( 20.431 22.005 8.246) 31.139 4.715 ( 0.226 34.178 16.439) 37.926 7.464 ( 22.610 16.561 4.102) 28.325 7.859 ( 20.604 -20.319 0.427) 28.941 9.972 ( 0.237 -1.540 -16.472) 16.546 10.629 ( -4.265 17.968 -2.948) 18.701 11.317 ( -9.575 -18.961 10.819) 23.838 11.897 ( -26.693 6.109 2.016) 27.457 12.224 ( -32.132 -13.759 0.858) 34.964 15.703 ( 18.584 -4.036 6.057) 19.959 16.651 ( 23.151 3.038 -10.454) 25.583 19.939 ( 2.433 0.653 0.379) 2.548 20.284 ( 0.066 -5.222 -3.540) 6.309 38.927 ( 0.016 0.398 -2.468) 2.500 62.152 ( -8.558 8.245 9.616) 15.287 ======================= Grid point 68 (35/228) ======================= q-point: ( 0.19 -0.02 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.746 ( 24.572 18.725 -4.041) 31.157 5.349 ( 4.267 25.283 15.916) 30.178 7.459 ( 4.684 -26.492 -4.277) 27.241 8.322 ( 20.015 8.273 12.348) 24.930 9.936 ( 7.809 -8.715 -15.874) 19.721 10.660 ( -5.397 -14.688 -0.570) 15.658 10.945 ( -13.983 13.464 4.893) 20.019 11.491 ( -22.495 -0.099 0.376) 22.498 11.550 ( -23.135 5.016 3.074) 23.872 15.950 ( 15.351 -5.058 8.073) 18.067 17.111 ( 20.273 -0.489 -9.924) 22.577 19.995 ( 1.828 0.636 0.591) 2.024 20.178 ( -0.823 -4.605 -1.800) 5.012 38.930 ( -0.050 0.020 -1.951) 1.952 62.161 ( -11.076 12.045 3.175) 16.669 ======================= Grid point 69 (36/228) ======================= q-point: (-0.81 -0.02 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.440 ( 7.659 13.451 -6.005) 16.603 5.868 ( 19.844 3.538 1.110) 20.187 6.933 ( -7.436 -18.827 8.006) 21.768 8.698 ( 11.088 -1.435 11.597) 16.109 9.966 ( 14.830 -11.110 -13.797) 23.103 10.244 ( -2.227 -13.356 0.944) 13.573 10.961 ( -20.380 19.731 0.447) 28.370 11.204 ( -12.942 6.253 0.876) 14.400 11.353 ( -13.143 9.437 2.883) 16.435 16.090 ( 11.457 -7.741 9.273) 16.648 17.387 ( 14.686 -7.101 -10.109) 19.191 20.031 ( 0.769 0.340 0.826) 1.179 20.092 ( -0.130 -2.621 -0.680) 2.711 38.928 ( 0.026 -0.114 -1.727) 1.731 62.178 ( -13.054 13.595 0.137) 18.848 ======================= Grid point 70 (37/228) ======================= q-point: (-0.31 -0.02 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.506 ( 11.715 0.364 -24.460) 27.123 4.422 ( 34.247 0.645 -14.647) 37.253 6.330 ( 41.636 15.347 -33.174) 55.405 7.418 ( -19.767 11.825 11.263) 25.641 9.592 ( 3.165 -1.364 25.487) 25.719 10.258 ( 20.823 -0.854 4.929) 21.415 12.325 ( -21.977 -6.101 -13.188) 26.347 12.829 ( 9.313 -20.123 -4.684) 22.663 13.847 ( -15.613 -31.418 -1.125) 35.102 15.036 ( -6.657 26.491 -4.888) 27.749 15.386 ( 1.290 18.226 19.777) 26.925 19.845 ( -0.169 1.709 -0.078) 1.719 20.238 ( -1.504 0.356 6.056) 6.250 38.846 ( 1.230 0.175 2.631) 2.909 62.819 ( -10.545 -5.775 -29.079) 31.467 ======================= Grid point 71 (38/228) ======================= q-point: (-0.31 -0.02 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.823 ( 11.631 8.803 -12.703) 19.343 5.059 ( 29.371 0.695 -16.228) 33.563 7.269 ( -4.579 14.368 -4.057) 15.616 7.440 ( 13.572 23.181 -14.825) 30.681 9.526 ( -8.173 0.597 28.745) 29.890 10.618 ( 17.608 -2.138 4.068) 18.198 11.754 ( -18.788 -9.524 -12.191) 24.337 12.494 ( 8.631 -29.870 -1.752) 31.141 12.897 ( -13.973 -33.897 -1.495) 36.695 15.434 ( -4.735 24.902 -9.901) 27.213 15.888 ( 2.957 25.752 17.907) 31.505 19.892 ( 0.186 2.933 -0.251) 2.950 20.204 ( -2.316 0.026 3.894) 4.531 38.871 ( 0.844 0.230 2.444) 2.596 62.578 ( 0.484 -9.104 -14.900) 17.468 ======================= Grid point 74 (39/228) ======================= q-point: (-0.31 -0.02 0.52) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.298 ( 9.656 17.883 -0.872) 20.342 5.556 ( 16.552 2.309 -9.134) 19.045 7.258 ( -14.554 12.549 -1.276) 19.260 8.233 ( 15.158 19.048 -21.417) 32.424 9.358 ( -15.394 7.772 27.611) 32.554 10.731 ( -6.167 -3.205 0.607) 6.977 11.351 ( 6.115 -13.785 -7.070) 16.655 12.011 ( -0.743 -30.004 -0.166) 30.014 12.116 ( 3.287 -29.188 -1.407) 29.407 15.799 ( -5.215 21.715 -13.549) 26.121 16.423 ( 0.637 23.959 15.768) 28.689 19.959 ( 0.291 3.144 -0.531) 3.202 20.150 ( -2.463 -0.622 1.913) 3.180 38.885 ( 0.140 0.189 2.192) 2.205 62.465 ( 8.654 -11.973 -3.913) 15.282 ======================= Grid point 75 (40/228) ======================= q-point: ( 0.69 -0.02 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.868 ( 5.105 24.548 9.203) 26.709 5.711 ( -7.110 2.692 6.076) 9.732 7.237 ( -0.028 0.537 -15.988) 15.997 8.733 ( 2.194 14.754 -18.178) 23.515 9.279 ( -17.690 17.115 22.711) 33.491 10.356 ( -16.923 -3.934 -3.254) 17.677 11.374 ( 22.241 -18.405 -1.436) 28.905 11.524 ( 2.911 -19.240 -0.153) 19.459 11.749 ( 10.885 -23.885 -0.247) 26.249 16.056 ( -8.118 17.396 -16.046) 25.020 16.809 ( -4.522 18.603 14.942) 24.285 20.016 ( -0.245 2.412 -0.453) 2.466 20.093 ( -1.587 -0.845 -0.227) 1.812 38.887 ( -0.312 0.240 2.030) 2.068 62.430 ( 13.616 -14.365 2.864) 19.999 ======================= Grid point 78 (41/228) ======================= q-point: ( 0.69 -0.02 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 637 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.367 ( -20.368 20.368 16.466) 33.179 5.452 ( -2.576 2.576 10.715) 11.318 7.254 ( 6.685 -6.685 -23.396) 25.234 8.900 ( -7.583 7.583 -18.272) 21.187 9.287 ( -20.614 20.614 21.586) 36.275 10.122 ( -5.139 5.139 -3.627) 8.122 11.368 ( 10.338 -10.338 0.169) 14.621 11.410 ( 23.977 -23.977 -0.367) 33.910 11.624 ( 14.799 -14.799 -0.298) 20.931 16.149 ( -12.550 12.550 -16.940) 24.535 16.950 ( -11.564 11.564 14.823) 22.072 20.037 ( -1.385 1.385 0.909) 2.159 20.068 ( 0.049 -0.049 -2.500) 2.501 38.885 ( -0.365 0.365 1.976) 2.042 62.424 ( 15.302 -15.302 5.136) 22.242 ======================= Grid point 84 (42/228) ======================= q-point: ( 0.19 -0.02 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.639 ( -38.771 -5.527 12.152) 41.005 1.997 ( -13.273 4.577 71.242) 72.612 3.118 ( -50.960 40.294 12.938) 66.241 8.481 ( 8.679 11.363 -9.079) 16.938 8.924 ( -19.391 -4.106 -9.562) 22.007 9.424 ( -9.458 1.477 -2.621) 9.925 12.235 ( -3.790 -9.255 4.071) 10.798 12.980 ( 0.720 2.653 1.947) 3.369 14.756 ( 13.368 -16.581 -0.195) 21.299 15.271 ( 0.798 9.420 0.277) 9.458 15.837 ( 10.646 0.588 5.245) 11.883 19.854 ( 0.117 0.529 0.117) 0.555 20.484 ( -3.348 3.028 -20.358) 20.853 38.890 ( 0.491 -0.259 -4.021) 4.059 63.046 ( 35.494 -18.289 89.552) 98.050 ======================= Grid point 87 (43/228) ======================= q-point: (-0.46 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 630 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.947 ( 0.000 -0.731 -8.643) 8.674 5.196 ( -0.000 -26.487 -8.789) 27.907 6.695 ( -0.000 17.808 10.893) 20.875 7.786 ( 0.000 -35.641 -44.780) 57.232 8.859 ( -0.000 15.603 37.326) 40.456 10.582 ( -0.000 -18.876 3.520) 19.202 12.121 ( 0.000 20.713 -3.819) 21.062 13.389 ( -0.000 -12.731 -3.806) 13.288 14.042 ( 0.000 14.202 1.976) 14.339 14.507 ( -0.000 1.141 6.950) 7.043 14.939 ( -0.000 -0.144 0.018) 0.145 19.823 ( 0.000 0.168 0.001) 0.168 20.154 ( -0.000 -0.226 1.661) 1.677 38.844 ( -0.000 -0.733 -0.419) 0.844 63.055 ( 0.000 11.482 -11.611) 16.330 ======================= Grid point 88 (44/228) ======================= q-point: ( 0.04 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.386 ( 0.000 21.043 -0.000) 21.043 0.922 ( 0.000 46.834 -0.000) 46.834 1.236 ( 0.000 62.624 -0.000) 62.624 8.587 ( -0.000 -4.485 0.000) 4.485 8.745 ( 0.000 11.357 -0.000) 11.357 9.303 ( 0.000 5.679 -0.000) 5.679 12.221 ( 0.000 3.332 -0.000) 3.332 13.195 ( -0.000 -6.099 0.000) 6.099 15.157 ( -0.000 -3.879 0.000) 3.879 15.160 ( -0.000 -3.626 0.000) 3.626 15.597 ( 0.000 0.759 -0.000) 0.759 19.851 ( -0.000 -0.155 0.000) 0.155 20.800 ( -0.000 -2.249 0.000) 2.249 38.956 ( -0.000 -0.203 0.000) 0.203 61.915 ( -0.000 -0.752 0.000) 0.752 ======================= Grid point 89 (45/228) ======================= q-point: ( 0.04 -0.04 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.942 ( 10.568 23.502 -0.000) 25.769 1.561 ( -8.708 44.401 -0.000) 45.247 3.021 ( 42.858 52.140 -0.000) 67.493 8.570 ( 11.182 -8.819 0.000) 14.241 9.016 ( -3.651 19.453 -0.000) 19.792 9.452 ( 0.045 10.081 -0.000) 10.081 12.195 ( -9.218 4.322 -0.000) 10.181 12.961 ( -5.849 -11.710 0.000) 13.090 14.758 ( -16.563 -13.450 -0.000) 21.336 15.269 ( 9.193 -1.054 0.000) 9.253 15.740 ( 9.874 2.736 0.000) 10.246 19.853 ( 0.461 -0.116 0.000) 0.475 20.745 ( 0.276 -3.869 0.000) 3.879 38.950 ( -0.132 -0.226 0.000) 0.262 61.888 ( -0.997 -0.830 -0.000) 1.297 ======================= Grid point 90 (46/228) ======================= q-point: (-0.46 -0.04 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.864 ( -2.504 -8.381 -13.811) 16.348 4.702 ( 9.717 -28.933 -13.869) 33.524 7.112 ( 8.976 -31.535 -37.066) 49.487 7.175 ( 10.327 10.238 5.035) 15.389 9.029 ( -0.552 1.388 32.316) 32.351 10.166 ( -0.562 -21.211 4.499) 21.690 12.500 ( -8.013 20.248 -4.919) 22.325 12.922 ( -19.145 -4.593 -4.263) 20.144 13.865 ( -30.575 15.116 -0.760) 34.116 14.903 ( 23.536 -2.479 21.101) 31.707 15.231 ( 22.379 2.388 -6.883) 23.535 19.846 ( 1.816 0.201 -0.017) 1.828 20.144 ( -0.088 -0.716 3.501) 3.575 38.828 ( 0.122 -0.901 -0.861) 1.252 63.316 ( -7.212 21.593 -21.552) 31.349 ======================= Grid point 91 (47/228) ======================= q-point: (-0.46 -0.04 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.504 ( 5.855 -26.917 -14.443) 31.103 4.520 ( 12.794 -14.836 -24.804) 31.608 6.662 ( 20.534 -36.211 -44.319) 60.804 7.748 ( 15.739 14.101 18.746) 28.248 8.880 ( -2.959 -12.529 26.165) 29.161 9.799 ( 1.690 -15.805 4.672) 16.568 12.263 ( -18.077 -1.582 -3.713) 18.522 12.942 ( -11.711 22.502 -8.523) 26.760 13.610 ( -29.499 19.885 -0.555) 35.580 15.233 ( 19.532 -7.225 25.498) 32.921 15.665 ( 18.449 -1.838 -6.919) 19.789 19.890 ( 2.231 -0.142 -0.298) 2.255 20.126 ( 0.447 -1.338 5.690) 5.862 38.817 ( 0.147 -0.502 -1.185) 1.295 63.573 ( -16.299 26.833 -27.635) 41.826 ======================= Grid point 92 (48/228) ======================= q-point: ( 0.04 -0.04 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.706 ( 17.407 26.596 -0.000) 31.786 2.331 ( 4.207 37.793 -0.000) 38.027 4.795 ( 41.141 44.060 -0.000) 60.282 8.655 ( 17.870 -12.515 0.000) 21.816 9.344 ( -5.096 22.428 -0.000) 23.000 9.699 ( 2.292 12.452 -0.000) 12.662 12.039 ( -12.741 1.638 -0.000) 12.846 12.524 ( -10.576 -15.998 0.000) 19.178 14.011 ( -24.532 -20.992 -0.000) 32.288 15.465 ( 10.695 0.910 0.000) 10.734 16.066 ( 14.088 6.299 0.000) 15.432 19.868 ( 1.011 0.322 0.000) 1.061 20.662 ( -0.263 -4.541 0.000) 4.549 38.945 ( -0.083 -0.031 -0.000) 0.089 61.850 ( -1.911 -0.033 -0.000) 1.911 ======================= Grid point 93 (49/228) ======================= q-point: ( 0.04 -0.04 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.653 ( 23.569 28.922 -0.000) 37.309 3.174 ( 10.615 32.953 -0.000) 34.620 6.320 ( 35.369 34.716 0.000) 49.559 8.726 ( 15.934 -15.683 0.000) 22.358 9.681 ( -2.738 19.595 -0.000) 19.785 10.006 ( 2.955 12.988 -0.000) 13.320 11.764 ( -15.069 -1.535 -0.000) 15.146 11.954 ( -12.774 -17.728 0.000) 21.851 13.024 ( -29.152 -24.755 -0.000) 38.245 15.707 ( 10.878 1.887 0.000) 11.041 16.519 ( 16.300 8.975 0.000) 18.608 19.905 ( 1.500 0.860 0.000) 1.729 20.557 ( -0.991 -4.958 0.000) 5.057 38.945 ( 0.002 0.148 -0.000) 0.148 61.818 ( -2.687 1.433 -0.000) 3.045 ======================= Grid point 94 (50/228) ======================= q-point: (-0.46 -0.04 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 630 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.262 ( 23.401 -23.401 -16.136) 36.818 4.513 ( 10.799 -10.799 -29.341) 33.078 6.511 ( 30.343 -30.343 -42.346) 60.287 8.181 ( 0.019 -0.019 24.622) 24.622 8.582 ( 9.284 -9.284 19.252) 23.303 9.657 ( 7.849 -7.849 4.884) 12.127 12.056 ( -7.829 7.829 -4.686) 12.023 13.058 ( -17.601 17.601 -9.635) 26.692 13.512 ( -25.484 25.484 0.155) 36.039 15.358 ( 12.830 -12.830 26.558) 32.164 15.832 ( 9.926 -9.926 -6.319) 15.395 19.913 ( 1.120 -1.120 -0.705) 1.735 20.116 ( 1.351 -1.351 6.993) 7.249 38.814 ( 0.166 -0.166 -1.297) 1.318 63.683 ( -24.501 24.501 -29.518) 45.518 ======================= Grid point 96 (51/228) ======================= q-point: ( 0.04 -0.04 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.742 ( 28.398 29.924 -0.000) 41.254 4.010 ( 12.844 28.376 -0.000) 31.148 7.517 ( 27.518 24.437 0.000) 36.803 8.593 ( 4.742 -20.282 0.000) 20.829 9.992 ( 2.207 12.365 -0.000) 12.561 10.288 ( 0.536 11.413 -0.000) 11.426 11.386 ( -10.405 -15.854 0.000) 18.963 11.416 ( -15.038 -2.944 -0.000) 15.323 11.971 ( -29.016 -22.502 -0.000) 36.718 15.948 ( 9.722 1.754 0.000) 9.879 17.028 ( 16.564 9.415 0.000) 19.053 19.956 ( 1.529 1.081 0.000) 1.873 20.426 ( -2.120 -5.428 0.000) 5.827 38.948 ( -0.021 0.123 -0.000) 0.124 61.802 ( -3.430 3.059 -0.000) 4.596 ======================= Grid point 97 (52/228) ======================= q-point: ( 0.04 -0.04 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.745 ( 10.636 21.747 -0.000) 24.208 4.913 ( 31.540 29.301 0.000) 43.050 8.080 ( -9.908 -26.849 0.000) 28.619 8.341 ( 18.275 13.704 0.000) 22.843 10.229 ( 4.762 3.965 0.000) 6.197 10.431 ( -5.884 7.552 -0.000) 9.574 10.922 ( -6.653 -18.029 0.000) 19.217 11.121 ( -10.039 -0.370 -0.000) 10.046 11.146 ( -19.913 -6.557 -0.000) 20.965 16.142 ( 7.478 0.484 0.000) 7.493 17.498 ( 14.355 6.691 0.000) 15.837 20.001 ( 1.048 0.849 0.000) 1.349 20.268 ( -2.939 -5.186 0.000) 5.961 38.948 ( -0.083 -0.006 -0.000) 0.084 61.801 ( -4.174 4.311 -0.000) 6.001 ======================= Grid point 100 (53/228) ======================= q-point: ( 0.04 -0.04 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.206 ( 2.171 10.807 -0.000) 11.023 6.095 ( 32.812 26.367 0.000) 42.094 7.198 ( -20.771 -31.184 0.000) 37.468 8.760 ( 8.091 2.679 0.000) 8.523 10.272 ( -0.697 -3.525 0.000) 3.594 10.387 ( -9.643 6.415 -0.000) 11.582 10.562 ( 2.016 -7.936 0.000) 8.188 10.900 ( -6.566 2.013 -0.000) 6.868 11.022 ( -4.456 3.195 -0.000) 5.483 16.249 ( 4.624 -1.775 0.000) 4.953 17.801 ( 8.557 0.057 0.000) 8.557 20.026 ( 0.344 0.326 0.000) 0.474 20.139 ( -1.428 -2.599 0.000) 2.965 38.946 ( -0.050 -0.032 -0.000) 0.060 61.804 ( -4.755 4.878 -0.000) 6.812 ======================= Grid point 102 (54/228) ======================= q-point: ( 0.54 -0.04 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 602 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.966 ( 0.000 1.919 0.000) 1.919 5.522 ( 0.000 1.961 -0.000) 1.961 6.621 ( 0.000 14.054 -0.000) 14.054 8.353 ( 0.000 1.751 -0.000) 1.751 8.553 ( -0.000 5.008 0.000) 5.008 10.795 ( 0.000 -0.782 0.000) 0.782 11.828 ( -0.000 -5.505 -0.000) 5.505 13.282 ( -0.000 -25.141 -0.000) 25.141 13.354 ( 0.000 -35.086 -0.000) 35.086 14.958 ( 0.000 32.124 -0.000) 32.124 15.190 ( 0.000 21.144 0.000) 21.144 19.842 ( 0.000 2.066 -0.000) 2.066 20.153 ( 0.000 -0.329 0.000) 0.329 38.853 ( 0.000 0.121 -0.000) 0.121 62.886 ( 0.000 -5.626 -0.000) 5.626 ======================= Grid point 104 (55/228) ======================= q-point: ( 0.54 -0.04 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.030 ( -3.425 7.876 8.761) 12.269 5.342 ( -20.752 4.974 13.028) 25.003 7.128 ( 14.524 17.337 -11.996) 25.601 8.013 ( -29.470 12.135 36.004) 48.084 8.923 ( 10.815 3.972 -32.557) 34.536 10.544 ( -18.772 -1.980 -3.615) 19.219 11.911 ( 19.979 -10.195 3.687) 22.731 12.523 ( -6.101 -29.823 1.048) 30.459 12.927 ( 13.985 -33.812 1.548) 36.623 15.513 ( -5.268 27.561 -18.101) 33.392 15.667 ( 1.321 24.519 11.907) 27.290 19.896 ( -0.119 3.177 0.068) 3.180 20.144 ( 0.046 -0.457 -2.071) 2.122 38.849 ( -0.695 0.268 0.308) 0.806 62.829 ( 10.045 -10.676 10.458) 18.007 ======================= Grid point 107 (56/228) ======================= q-point: ( 0.54 -0.04 -0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.124 ( -12.745 17.303 15.352) 26.411 5.019 ( -20.287 5.340 23.286) 31.342 7.598 ( -4.373 9.497 7.842) 13.069 7.922 ( -9.971 26.696 3.557) 28.718 9.041 ( -5.089 2.628 -26.231) 26.849 10.139 ( -17.062 -0.416 -4.288) 17.597 11.901 ( 1.733 -18.438 2.254) 18.656 12.176 ( 23.066 -17.278 5.857) 29.409 12.599 ( 19.417 -32.239 1.222) 37.655 15.841 ( -10.113 21.541 -21.269) 31.916 16.091 ( -3.403 19.117 11.183) 22.408 19.946 ( -0.726 2.546 0.533) 2.701 20.142 ( 0.149 0.010 -4.696) 4.698 38.840 ( -0.922 0.496 0.478) 1.151 62.840 ( 16.392 -15.240 17.512) 28.419 ======================= Grid point 108 (57/228) ======================= q-point: ( 0.54 -0.04 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 630 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.177 ( -22.963 22.963 17.477) 36.879 4.853 ( -8.341 8.341 28.166) 30.536 7.591 ( -17.774 17.774 21.358) 32.984 8.217 ( -6.856 6.856 -18.210) 20.630 8.950 ( -9.170 9.170 -20.396) 24.170 9.956 ( -7.211 7.211 -4.537) 11.162 11.716 ( 9.346 -9.346 3.302) 13.624 12.270 ( 20.269 -20.269 7.318) 29.585 12.456 ( 27.665 -27.665 -0.274) 39.125 15.954 ( -15.615 15.615 -21.679) 30.946 16.248 ( -11.008 11.008 10.263) 18.646 19.964 ( -1.405 1.405 0.869) 2.169 20.145 ( -0.173 0.173 -6.045) 6.050 38.835 ( -0.765 0.765 0.528) 1.204 62.854 ( 17.856 -17.856 19.968) 32.193 ======================= Grid point 117 (58/228) ======================= q-point: ( 0.38 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 646 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.705 ( -0.000 9.928 16.657) 19.391 5.053 ( 0.000 29.438 6.028) 30.048 6.875 ( -0.000 -22.667 -7.815) 23.977 6.981 ( -0.000 38.027 36.970) 53.037 9.524 ( 0.000 -11.034 -30.926) 32.835 10.659 ( 0.000 17.430 -4.570) 18.019 11.951 ( -0.000 -18.997 13.407) 23.252 13.324 ( 0.000 14.393 2.853) 14.673 14.074 ( -0.000 -14.144 -1.317) 14.205 14.427 ( -0.000 -6.514 9.307) 11.360 15.171 ( 0.000 -0.931 -17.610) 17.635 19.823 ( -0.000 -0.167 0.005) 0.167 20.203 ( 0.000 -1.696 -3.295) 3.706 38.867 ( 0.000 0.982 -2.624) 2.802 62.771 ( -0.000 0.316 17.010) 17.013 ======================= Grid point 118 (59/228) ======================= q-point: (-0.12 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 630 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.054 ( -0.000 -41.217 -12.519) 43.076 1.283 ( -0.000 -50.635 -13.380) 52.373 1.926 ( 0.000 -10.566 -89.351) 89.974 8.492 ( -0.000 4.315 9.604) 10.529 8.656 ( -0.000 -11.768 9.629) 15.205 9.265 ( -0.000 -4.983 3.061) 5.848 12.273 ( 0.000 -3.181 -5.112) 6.021 12.611 ( -0.000 -24.837 14.579) 28.800 15.153 ( 0.000 3.885 0.361) 3.902 15.157 ( 0.000 3.481 0.199) 3.487 16.402 ( 0.000 38.691 -21.147) 44.092 19.852 ( 0.000 0.157 -0.033) 0.160 20.207 ( -0.000 -20.292 24.529) 31.835 38.924 ( 0.000 2.302 0.858) 2.456 64.733 ( 0.000 105.715 -109.063) 151.889 ======================= Grid point 120 (60/228) ======================= q-point: ( 0.38 -0.05 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.916 ( 2.730 9.129 4.949) 10.737 5.512 ( 0.392 14.217 1.127) 14.267 6.609 ( 13.599 -15.189 1.090) 20.416 7.715 ( 6.771 27.933 34.078) 44.580 9.194 ( 1.477 -22.719 -34.786) 41.574 10.808 ( -0.918 -5.140 -1.501) 5.433 11.729 ( -5.180 5.390 9.890) 12.398 13.283 ( -25.864 1.595 -0.021) 25.914 13.339 ( -34.234 0.843 1.383) 34.272 14.772 ( 29.561 -6.554 11.335) 32.331 15.414 ( 23.365 -0.259 -14.913) 27.720 19.842 ( 2.018 -0.001 0.044) 2.019 20.168 ( -0.260 -1.721 -1.442) 2.261 38.880 ( 0.056 0.278 -2.605) 2.620 62.831 ( -5.414 10.921 5.211) 13.257 ======================= Grid point 121 (61/228) ======================= q-point: (-0.62 -0.05 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.163 ( 9.301 3.684 -5.395) 11.365 5.570 ( 5.417 -11.401 -11.031) 16.763 6.847 ( 15.956 6.175 17.034) 24.143 8.266 ( 7.188 12.863 26.064) 29.941 8.771 ( 7.934 -27.473 -32.733) 43.465 10.481 ( -2.217 -20.443 2.923) 20.770 11.900 ( -9.712 22.155 4.275) 24.565 12.528 ( -29.684 -4.726 0.487) 30.062 12.952 ( -33.885 14.473 -1.002) 36.860 15.183 ( 26.638 -8.411 14.912) 31.665 15.914 ( 26.193 -1.360 -12.424) 29.023 19.895 ( 3.176 -0.052 0.146) 3.180 20.125 ( -0.689 -1.674 0.103) 1.813 38.880 ( 0.079 -0.357 -2.624) 2.650 62.967 ( -11.340 18.981 -4.083) 22.484 ======================= Grid point 123 (62/228) ======================= q-point: (-0.12 -0.05 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.308 ( 20.760 12.883 -32.743) 40.854 2.511 ( 32.462 3.889 -35.292) 48.109 4.860 ( 44.178 40.438 -7.611) 60.373 8.571 ( -12.346 17.965 8.584) 23.427 9.241 ( 22.289 -5.524 10.447) 25.228 9.681 ( 11.798 3.094 1.927) 12.349 12.071 ( 1.107 -12.454 -3.245) 12.917 12.704 ( -15.633 -10.334 -16.333) 24.859 14.010 ( -20.905 -24.572 0.077) 32.261 15.480 ( 1.331 11.041 -1.611) 11.237 15.953 ( 4.802 12.779 11.716) 17.990 19.871 ( 0.323 1.075 -0.258) 1.152 20.523 ( -1.897 0.858 12.584) 12.755 38.890 ( 0.371 0.191 4.568) 4.587 62.375 ( -11.653 -9.561 -47.867) 50.185 ======================= Grid point 124 (63/228) ======================= q-point: (-0.62 -0.05 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.393 ( 19.350 -9.892 -12.480) 25.060 5.407 ( 5.924 -14.212 -18.426) 24.012 7.295 ( 7.798 12.181 25.794) 29.572 8.396 ( 15.650 -20.857 -23.469) 35.082 8.586 ( 9.838 -9.168 13.241) 18.872 10.058 ( -0.447 -17.412 3.948) 17.859 11.934 ( -18.328 3.506 -1.338) 18.708 12.203 ( -17.188 23.901 2.586) 29.553 12.619 ( -32.529 18.810 -0.604) 37.580 15.463 ( 22.181 -12.175 17.105) 30.542 16.310 ( 20.674 -6.165 -10.879) 24.161 19.952 ( 2.937 -0.459 -0.044) 2.973 20.081 ( -0.575 -1.411 1.776) 2.340 38.873 ( 0.195 -0.558 -2.639) 2.705 63.101 ( -17.424 22.852 -9.775) 30.354 ======================= Grid point 125 (64/228) ======================= q-point: (-0.62 -0.05 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 639 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.493 ( 23.748 -23.748 -14.842) 36.719 5.315 ( 5.185 -5.185 -21.531) 22.745 7.509 ( -5.892 5.892 27.822) 29.043 8.347 ( 26.254 -26.254 -28.124) 46.578 8.579 ( 8.709 -8.709 17.548) 21.439 9.870 ( 7.420 -7.420 4.233) 11.316 11.767 ( -10.109 10.109 -2.054) 14.443 12.323 ( -20.429 20.429 1.587) 28.935 12.451 ( -27.770 27.770 0.258) 39.273 15.562 ( 17.058 -17.058 17.865) 30.018 16.455 ( 13.220 -13.220 -10.375) 21.382 19.980 ( 1.474 -1.474 -0.769) 2.221 20.058 ( 0.583 -0.583 3.153) 3.259 38.869 ( 0.410 -0.410 -2.638) 2.701 63.157 ( -21.971 21.971 -11.653) 33.185 ======================= Grid point 126 (65/228) ======================= q-point: (-0.12 -0.05 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.031 ( 19.943 21.558 -30.458) 42.310 3.314 ( 34.654 8.706 -18.171) 40.086 6.378 ( 34.839 34.820 -6.537) 49.688 8.650 ( -15.160 16.054 7.955) 23.470 9.567 ( 19.137 -2.861 11.505) 22.512 9.987 ( 12.507 3.307 1.988) 13.089 11.795 ( -1.842 -14.638 -3.039) 15.063 12.100 ( -18.908 -14.315 -13.842) 27.459 13.024 ( -24.667 -29.240 0.023) 38.255 15.741 ( 2.477 11.366 -3.456) 12.135 16.399 ( 9.371 16.704 12.249) 22.735 19.909 ( 0.863 1.540 -0.365) 1.803 20.471 ( -3.552 -0.395 8.133) 8.884 38.905 ( 0.574 0.335 3.579) 3.640 62.081 ( -3.907 -6.522 -25.306) 26.423 ======================= Grid point 127 (66/228) ======================= q-point: (-0.12 -0.05 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.920 ( 21.421 26.773 -15.036) 37.439 4.166 ( 31.896 11.647 -17.369) 38.141 7.548 ( 22.811 25.438 -3.454) 34.341 8.555 ( -17.554 6.676 4.052) 19.212 9.866 ( 11.467 2.525 12.538) 17.178 10.269 ( 11.425 0.705 1.935) 11.609 11.450 ( -4.345 -14.150 -3.589) 15.231 11.482 ( -15.604 -12.340 -8.789) 21.749 11.971 ( -22.284 -29.222 0.027) 36.749 16.005 ( 2.399 10.305 -5.809) 12.070 16.922 ( 9.630 16.726 10.849) 22.140 19.960 ( 1.102 1.553 -0.449) 1.956 20.372 ( -4.463 -1.648 5.129) 6.996 38.921 ( 0.396 0.224 2.525) 2.565 61.931 ( 0.123 -5.528 -12.636) 13.792 ======================= Grid point 130 (67/228) ======================= q-point: (-0.12 -0.05 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.791 ( 18.530 17.728 -5.876) 26.309 5.069 ( 28.616 22.424 -13.757) 38.871 7.901 ( -17.706 -5.705 12.449) 22.384 8.543 ( 6.234 14.664 -14.954) 21.852 10.101 ( 3.897 5.827 12.514) 14.343 10.418 ( 7.722 -5.599 1.285) 9.624 10.942 ( -19.916 -10.475 -1.797) 22.575 11.158 ( -1.967 -13.976 -3.330) 14.501 11.173 ( -4.176 -14.064 -2.661) 14.910 16.220 ( 0.971 7.984 -8.094) 11.410 17.392 ( 6.635 14.097 10.802) 18.959 20.006 ( 0.893 1.057 -0.551) 1.489 20.240 ( -4.465 -2.479 2.682) 5.768 38.929 ( 0.117 0.059 1.854) 1.858 61.856 ( 2.688 -5.193 -5.437) 7.984 ======================= Grid point 131 (68/228) ======================= q-point: (-0.12 -0.05 0.55) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.284 ( 9.407 4.012 -7.891) 12.917 6.108 ( 23.197 29.252 -0.133) 37.333 7.155 ( -26.927 -19.005 3.234) 33.117 8.890 ( 1.904 7.900 -12.694) 15.072 10.234 ( -0.251 3.686 5.703) 6.796 10.382 ( 5.995 -9.001 0.846) 10.848 10.457 ( -10.071 -3.861 7.233) 12.986 10.928 ( 1.448 -6.270 -2.808) 7.021 11.066 ( 2.808 -4.102 -3.111) 5.865 16.342 ( -1.625 4.857 -9.514) 10.805 17.688 ( 0.087 8.207 11.535) 14.156 20.033 ( 0.374 0.325 -0.642) 0.811 20.130 ( -2.285 -1.175 0.926) 2.731 38.930 ( -0.014 0.009 1.557) 1.557 61.826 ( 4.201 -4.909 -2.110) 6.797 ======================= Grid point 137 (69/228) ======================= q-point: ( 0.38 -0.05 -0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.203 ( -24.707 5.210 17.715) 30.845 3.882 ( -22.747 5.251 40.451) 46.704 5.983 ( -40.453 30.492 24.757) 56.384 8.069 ( 15.561 18.212 -14.312) 27.904 9.340 ( -16.333 -4.487 -20.938) 26.931 9.885 ( -15.702 1.270 -4.180) 16.299 12.188 ( -2.965 -18.157 3.831) 18.792 12.689 ( 20.856 -11.823 16.918) 29.342 13.601 ( 20.594 -29.323 0.339) 35.834 15.546 ( 0.549 17.390 5.101) 18.131 15.704 ( -5.252 18.659 -22.286) 29.536 19.883 ( -0.249 1.899 0.382) 1.953 20.275 ( 0.691 1.060 -9.565) 9.648 38.829 ( -0.936 0.373 -2.543) 2.736 62.929 ( 18.167 -12.749 38.248) 44.221 ======================= Grid point 140 (70/228) ======================= q-point: ( 0.38 -0.05 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 637 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.953 ( -23.018 23.018 15.315) 35.975 3.730 ( -9.953 9.953 51.684) 53.566 5.894 ( -37.774 37.774 21.057) 57.421 8.585 ( -1.100 1.100 -17.074) 17.145 8.944 ( -9.829 9.829 -17.653) 22.469 9.740 ( -7.755 7.755 -3.527) 11.520 11.962 ( 7.245 -7.245 4.901) 11.358 12.789 ( 16.962 -16.962 17.655) 29.784 13.515 ( 25.489 -25.489 -0.164) 36.047 15.721 ( -7.767 7.767 4.447) 11.850 15.846 ( -11.876 11.876 -22.514) 28.088 19.900 ( -1.028 1.028 0.603) 1.574 20.294 ( -0.670 0.670 -11.399) 11.438 38.824 ( -0.568 0.568 -2.472) 2.600 62.989 ( 18.630 -18.630 41.653) 49.286 ======================= Grid point 145 (71/228) ======================= q-point: ( 0.23 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 630 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.494 ( -0.000 20.140 45.355) 49.626 3.557 ( 0.000 39.831 4.697) 40.107 4.733 ( 0.000 50.098 15.325) 52.389 7.852 ( -0.000 -17.596 -7.383) 19.082 9.757 ( 0.000 16.933 -11.475) 20.454 9.977 ( 0.000 18.195 -4.753) 18.806 12.521 ( -0.000 -20.049 13.917) 24.406 12.728 ( 0.000 12.020 3.323) 12.471 14.635 ( -0.000 -12.762 -0.512) 12.773 14.690 ( -0.000 -11.204 2.433) 11.465 15.539 ( 0.000 -1.724 -11.534) 11.662 19.834 ( -0.000 -0.361 0.012) 0.361 20.428 ( 0.000 -3.673 -8.727) 9.469 38.896 ( 0.000 0.687 -4.390) 4.443 62.367 ( -0.000 -7.009 39.488) 40.106 ======================= Grid point 146 (72/228) ======================= q-point: (-0.27 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 630 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.895 ( -0.000 -41.258 -9.218) 42.275 3.052 ( 0.000 -19.295 -28.295) 34.248 4.389 ( 0.000 -40.064 -58.156) 70.620 7.930 ( -0.000 12.057 14.225) 18.647 9.093 ( -0.000 -19.991 18.722) 27.389 9.560 ( -0.000 -13.866 5.370) 14.869 12.624 ( 0.000 -8.449 -6.560) 10.697 12.989 ( 0.000 1.591 -6.117) 6.320 14.853 ( 0.000 10.615 0.733) 10.640 14.921 ( 0.000 8.398 -1.150) 8.476 15.446 ( -0.000 16.532 12.571) 20.769 19.841 ( 0.000 0.367 -0.027) 0.368 20.221 ( -0.000 -2.956 11.300) 11.681 38.823 ( -0.000 0.796 1.466) 1.668 63.824 ( 0.000 38.755 -54.781) 67.104 ======================= Grid point 147 (73/228) ======================= q-point: (-0.27 -0.06 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.889 ( -3.760 -37.034 -14.428) 39.923 2.908 ( 28.836 -31.834 -18.006) 46.574 3.935 ( 12.369 -21.940 -73.316) 77.522 8.239 ( 11.182 8.058 15.462) 20.713 8.663 ( -4.083 -18.820 17.018) 25.700 9.357 ( 2.869 -8.852 4.387) 10.288 12.340 ( -9.512 -2.742 -6.510) 11.848 13.032 ( 11.305 -9.542 -3.350) 15.168 14.751 ( -16.626 13.167 0.304) 21.210 15.278 ( 9.954 0.211 -0.323) 9.961 15.801 ( -7.121 20.245 9.839) 23.609 19.857 ( 0.721 0.122 -0.189) 0.755 20.156 ( 3.019 -5.703 12.455) 14.027 38.846 ( -1.072 2.124 0.388) 2.410 64.489 ( -23.395 45.859 -55.849) 75.957 ======================= Grid point 148 (74/228) ======================= q-point: ( 0.23 -0.06 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.960 ( 5.018 22.482 28.489) 36.636 4.191 ( -8.972 38.205 8.423) 40.138 5.887 ( 21.790 39.864 13.638) 47.433 7.587 ( 12.120 -21.883 -6.109) 25.750 9.981 ( -1.688 7.482 -14.651) 16.537 10.347 ( -1.474 20.574 -3.919) 20.996 12.042 ( -4.840 -22.828 14.027) 27.226 12.758 ( -20.799 12.202 2.575) 24.251 13.826 ( -31.265 -16.119 0.870) 35.187 14.954 ( 25.109 -8.624 2.960) 26.713 15.711 ( 18.274 0.127 -12.569) 22.179 19.844 ( 1.571 -0.143 0.065) 1.579 20.356 ( 0.742 -4.491 -5.430) 7.086 38.913 ( 0.051 0.819 -3.588) 3.680 62.288 ( -3.688 2.502 23.128) 23.553 ======================= Grid point 149 (75/228) ======================= q-point: ( 0.23 -0.06 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.568 ( 12.486 21.918 12.435) 28.123 4.768 ( -5.263 35.087 12.259) 37.538 7.004 ( 23.219 26.553 10.990) 36.945 7.450 ( 20.121 -24.371 -3.091) 31.755 9.982 ( -0.963 -4.388 -17.786) 18.344 10.700 ( -2.969 18.663 -4.281) 19.376 11.489 ( -7.731 -19.419 13.661) 24.970 12.462 ( -30.148 10.445 1.377) 31.936 12.872 ( -33.765 -14.288 0.964) 36.677 15.288 ( 23.721 -6.682 5.163) 25.180 16.172 ( 25.389 0.956 -10.780) 27.599 19.888 ( 2.688 0.228 0.186) 2.704 20.278 ( 0.435 -4.674 -3.344) 5.763 38.927 ( -0.012 0.536 -2.767) 2.819 62.309 ( -7.166 10.008 11.546) 16.877 ======================= Grid point 152 (76/228) ======================= q-point: ( 0.23 -0.06 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.291 ( 20.673 18.198 -0.366) 27.544 5.331 ( -1.607 28.074 12.235) 30.667 7.258 ( 15.059 -25.478 -1.479) 29.632 7.906 ( 21.795 13.784 12.380) 28.606 9.818 ( 4.222 -13.761 -18.580) 23.503 10.752 ( -4.130 -13.851 -1.680) 14.551 11.186 ( -10.722 14.164 8.946) 19.890 12.011 ( -30.147 -1.174 -0.382) 30.172 12.077 ( -29.986 5.289 2.386) 30.543 15.597 ( 20.734 -6.773 7.258) 22.988 16.672 ( 24.444 -0.987 -9.434) 26.220 19.949 ( 2.797 0.365 0.374) 2.845 20.189 ( -0.409 -4.369 -1.808) 4.746 38.932 ( -0.098 0.082 -2.222) 2.226 62.382 ( -11.113 15.327 3.959) 19.341 ======================= Grid point 153 (77/228) ======================= q-point: (-0.77 -0.06 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.048 ( 26.164 10.891 -9.541) 29.903 5.728 ( -0.403 11.704 4.295) 12.474 6.979 ( 3.204 -19.152 9.134) 21.459 8.436 ( 15.246 2.831 11.514) 19.314 9.681 ( 13.494 -16.957 -16.824) 27.435 10.303 ( -3.587 -17.871 2.076) 18.345 11.332 ( -15.906 22.662 2.505) 27.800 11.521 ( -19.797 3.684 0.066) 20.137 11.720 ( -24.951 11.486 2.186) 27.555 15.814 ( 16.753 -8.914 8.772) 20.906 17.046 ( 19.967 -6.091 -9.022) 22.742 20.003 ( 2.051 0.189 0.591) 2.142 20.101 ( -0.697 -3.215 -0.641) 3.351 38.928 ( -0.045 -0.181 -1.947) 1.956 62.456 ( -14.970 17.922 -0.328) 23.354 ======================= Grid point 155 (78/228) ======================= q-point: (-0.27 -0.06 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.572 ( 14.588 7.277 -19.985) 25.791 4.442 ( 32.207 1.717 -25.080) 40.856 6.731 ( 35.617 24.274 -25.104) 49.880 7.730 ( -18.878 19.067 11.995) 29.391 9.556 ( 5.054 -2.130 24.620) 25.223 10.236 ( 19.730 -1.193 4.300) 20.229 12.147 ( -15.936 -12.151 -9.802) 22.309 12.381 ( -1.072 -23.248 -7.516) 24.457 13.216 ( -18.396 -32.688 -1.005) 37.522 15.510 ( -2.967 21.746 -7.397) 23.161 15.809 ( 4.980 23.300 20.425) 31.383 19.888 ( 0.238 2.461 -0.312) 2.492 20.247 ( -1.970 0.577 6.628) 6.938 38.851 ( 1.166 0.360 2.561) 2.837 62.662 ( -9.043 -9.887 -26.287) 29.505 ======================= Grid point 156 (79/228) ======================= q-point: (-0.77 -0.06 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 630 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.628 ( 21.072 -21.072 -10.010) 31.436 5.667 ( -5.803 5.803 -11.761) 14.341 6.787 ( -1.008 1.008 23.123) 23.167 8.611 ( 7.255 -7.255 11.109) 15.122 9.663 ( 18.651 -18.651 -15.789) 30.741 10.064 ( 5.510 -5.510 2.219) 8.102 11.368 ( -11.239 11.239 0.031) 15.895 11.403 ( -23.987 23.987 0.367) 33.925 11.580 ( -14.060 14.060 3.399) 20.172 15.892 ( 12.525 -12.525 9.323) 20.016 17.186 ( 13.256 -13.256 -9.008) 20.799 20.034 ( 0.211 -0.211 1.073) 1.114 20.051 ( 1.446 -1.446 -0.533) 2.114 38.926 ( 0.128 -0.128 -1.865) 1.874 62.486 ( -17.614 17.614 -1.712) 24.968 ======================= Grid point 158 (80/228) ======================= q-point: (-0.27 -0.06 0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.079 ( 12.426 17.356 -10.541) 23.807 5.093 ( 28.705 2.959 -20.438) 35.362 7.535 ( -5.165 11.926 -0.230) 12.999 7.941 ( 7.830 26.767 -11.468) 30.154 9.556 ( -4.413 2.808 25.733) 26.260 10.564 ( 17.164 -3.416 3.590) 17.865 11.537 ( -18.961 -12.430 -10.540) 25.003 11.938 ( 4.200 -26.107 -1.965) 26.515 12.248 ( -13.020 -32.031 -1.572) 34.612 15.872 ( -2.219 19.797 -11.340) 22.923 16.374 ( 4.414 23.336 17.718) 29.631 19.949 ( 0.657 2.706 -0.608) 2.850 20.204 ( -2.891 -0.093 4.352) 5.225 38.877 ( 0.685 0.320 2.241) 2.365 62.377 ( 0.345 -10.971 -12.614) 16.721 ======================= Grid point 159 (81/228) ======================= q-point: (-0.27 -0.06 0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.711 ( 10.135 23.670 0.105) 25.749 5.623 ( 15.648 4.737 -10.761) 19.573 7.401 ( -15.155 1.978 1.311) 15.339 8.625 ( 8.410 19.936 -18.629) 28.552 9.548 ( -9.640 11.394 23.042) 27.453 10.650 ( -6.671 -5.298 0.372) 8.527 11.041 ( 5.590 -17.746 -4.296) 19.095 11.507 ( -0.613 -21.013 -1.067) 21.049 11.599 ( 3.802 -22.875 -1.712) 23.252 16.173 ( -3.846 16.433 -14.741) 22.408 16.849 ( 0.544 19.369 16.656) 25.552 20.011 ( 0.670 2.098 -0.979) 2.410 20.137 ( -2.837 -0.735 2.137) 3.627 38.889 ( 0.073 0.228 1.931) 1.946 62.228 ( 6.835 -11.864 -3.147) 14.049 ======================= Grid point 162 (82/228) ======================= q-point: ( 0.73 -0.06 -0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.334 ( 6.509 20.194 5.616) 21.948 5.790 ( -11.533 7.136 8.359) 15.931 7.166 ( -0.566 -6.936 -14.779) 16.336 8.995 ( -1.940 11.320 -18.494) 21.771 9.621 ( -12.778 16.950 20.547) 29.542 10.281 ( -11.348 -3.355 -2.624) 12.121 10.971 ( 19.620 -20.976 -0.518) 28.726 11.225 ( 4.964 -11.931 -1.134) 12.972 11.389 ( 9.451 -13.490 -0.095) 16.472 16.344 ( -7.450 12.021 -16.751) 21.923 17.122 ( -5.839 13.202 16.743) 22.107 20.052 ( 0.158 1.201 -0.878) 1.496 20.079 ( -1.539 -0.485 0.129) 1.619 38.891 ( -0.228 0.242 1.770) 1.801 62.168 ( 10.625 -12.048 1.631) 16.146 ======================= Grid point 169 (83/228) ======================= q-point: ( 0.23 -0.06 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 630 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.816 ( -22.252 22.252 10.479) 33.168 2.136 ( -10.507 10.507 70.063) 71.621 3.976 ( -45.600 45.600 8.404) 65.033 8.729 ( -3.306 3.306 -8.172) 9.415 8.865 ( -8.041 8.041 -10.730) 15.635 9.499 ( -6.551 6.551 -1.420) 9.373 12.098 ( 4.151 -4.151 3.928) 7.064 12.936 ( 7.471 -7.471 12.287) 16.205 14.405 ( 19.254 -19.254 -0.186) 27.230 15.416 ( -5.327 5.327 0.852) 7.581 15.873 ( -3.122 3.122 -6.087) 7.520 19.864 ( -0.435 0.435 0.227) 0.655 20.531 ( -1.162 1.162 -16.882) 16.962 38.886 ( 0.023 -0.023 -4.591) 4.591 62.668 ( 18.115 -18.115 68.536) 73.167 ======================= Grid point 173 (84/228) ======================= q-point: ( 0.07 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 403 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.838 ( 0.000 25.317 -0.000) 25.317 1.826 ( 0.000 45.459 -0.000) 45.459 2.438 ( 0.000 59.994 -0.000) 59.994 8.456 ( -0.000 -8.996 0.000) 8.996 9.053 ( 0.000 19.312 -0.000) 19.312 9.464 ( 0.000 10.600 -0.000) 10.600 12.319 ( 0.000 6.586 -0.000) 6.586 13.019 ( -0.000 -11.838 0.000) 11.838 15.045 ( -0.000 -7.465 0.000) 7.465 15.054 ( -0.000 -7.111 0.000) 7.111 15.617 ( 0.000 1.208 -0.000) 1.208 19.847 ( -0.000 -0.280 0.000) 0.280 20.737 ( -0.000 -4.210 0.000) 4.210 38.951 ( -0.000 -0.255 0.000) 0.255 61.899 ( -0.000 -0.704 0.000) 0.704 ======================= Grid point 174 (85/228) ======================= q-point: (-0.43 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 630 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.911 ( 0.000 -3.538 -14.768) 15.186 4.584 ( -0.000 -34.782 -9.931) 36.172 7.039 ( 0.000 -39.849 -49.747) 63.739 7.056 ( -0.000 17.960 13.908) 22.715 9.035 ( -0.000 2.262 32.905) 32.983 10.172 ( -0.000 -21.576 4.554) 22.051 12.578 ( 0.000 23.909 -5.578) 24.551 13.144 ( -0.000 -11.957 -5.044) 12.977 14.328 ( 0.000 14.583 1.522) 14.662 14.539 ( -0.000 2.366 14.946) 15.132 14.950 ( 0.000 1.655 -0.952) 1.909 19.828 ( 0.000 0.304 -0.002) 0.304 20.145 ( -0.000 -0.822 3.307) 3.408 38.827 ( 0.000 -0.869 -0.925) 1.270 63.388 ( 0.000 22.477 -22.031) 31.474 ======================= Grid point 175 (86/228) ======================= q-point: (-0.43 -0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.534 ( -8.669 -26.775 -12.761) 30.901 4.204 ( 19.019 -21.227 -16.794) 33.081 6.365 ( 9.634 -36.919 -53.987) 66.109 7.483 ( 10.267 14.612 15.980) 23.964 8.933 ( -2.117 -10.640 27.670) 29.720 9.779 ( 0.532 -17.900 4.851) 18.553 12.631 ( -18.747 -4.170 -4.123) 19.643 13.071 ( -0.680 15.058 -8.128) 17.126 14.166 ( -26.844 15.490 0.105) 30.993 14.886 ( 14.920 2.277 24.725) 28.967 15.284 ( 19.786 2.789 -4.971) 20.591 19.851 ( 1.585 0.267 -0.057) 1.609 20.120 ( 0.176 -1.813 4.980) 5.303 38.816 ( -0.028 -0.181 -1.440) 1.451 63.831 ( -9.532 30.792 -29.061) 43.400 ======================= Grid point 176 (87/228) ======================= q-point: ( 0.07 -0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.453 ( 8.418 28.372 -0.000) 29.594 2.449 ( -14.629 45.327 -0.000) 47.629 4.022 ( 36.161 49.664 -0.000) 61.434 8.352 ( 11.573 -13.395 0.000) 17.702 9.433 ( -3.307 22.147 -0.000) 22.393 9.695 ( -1.138 14.465 -0.000) 14.509 12.316 ( -13.939 7.938 -0.000) 16.041 12.682 ( -5.513 -16.657 0.000) 17.546 14.470 ( -22.295 -15.837 -0.000) 27.348 15.212 ( 15.122 -4.639 0.000) 15.818 15.788 ( 13.052 2.216 0.000) 13.239 19.850 ( 0.818 -0.180 0.000) 0.837 20.652 ( 0.957 -5.505 0.000) 5.587 38.946 ( -0.080 -0.083 0.000) 0.116 61.883 ( -1.330 0.600 -0.000) 1.460 ======================= Grid point 177 (88/228) ======================= q-point: ( 0.07 -0.07 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 694 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.263 ( 15.953 29.872 -0.000) 33.865 3.112 ( -4.330 40.925 -0.000) 41.153 5.613 ( 36.202 39.219 -0.000) 53.374 8.359 ( 19.077 -17.624 0.000) 25.972 9.768 ( -4.752 19.777 -0.000) 20.340 9.985 ( -0.549 16.607 -0.000) 16.616 12.112 ( -19.997 5.675 -0.000) 20.787 12.174 ( -9.441 -19.569 0.000) 21.727 13.595 ( -28.956 -21.213 -0.000) 35.895 15.447 ( 15.790 -2.701 0.000) 16.019 16.174 ( 18.619 4.691 0.000) 19.201 19.874 ( 1.598 0.304 0.000) 1.626 20.557 ( 0.829 -6.012 0.000) 6.069 38.946 ( -0.056 0.168 -0.000) 0.177 61.875 ( -2.945 2.959 -0.000) 4.175 ======================= Grid point 178 (89/228) ======================= q-point: (-0.43 -0.07 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.913 ( 10.644 -31.081 -14.816) 36.039 4.229 ( 19.241 -17.547 -20.784) 33.318 6.006 ( 19.954 -29.144 -55.094) 65.444 7.992 ( 14.725 10.700 19.670) 26.800 8.568 ( -4.182 -18.059 21.847) 28.651 9.537 ( 4.528 -11.079 5.060) 12.994 12.255 ( -12.431 1.156 -5.150) 13.505 13.289 ( -4.890 10.942 -9.535) 15.316 14.006 ( -24.705 20.365 0.091) 32.017 15.146 ( 8.041 -0.399 27.435) 28.592 15.606 ( 13.014 -4.202 -4.469) 14.387 19.887 ( 1.573 -0.255 -0.444) 1.654 20.089 ( 1.239 -2.380 6.600) 7.124 38.816 ( -0.404 0.514 -1.708) 1.829 64.147 ( -21.994 31.161 -31.551) 49.500 ======================= Grid point 180 (90/228) ======================= q-point: ( 0.07 -0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.234 ( 23.078 29.894 -0.000) 37.766 3.854 ( 2.785 35.726 -0.000) 35.834 6.938 ( 31.225 28.279 0.000) 42.127 8.350 ( 18.069 -22.389 0.000) 28.770 10.010 ( -3.045 12.720 -0.000) 13.080 10.300 ( -1.551 16.891 -0.000) 16.962 11.589 ( -10.074 -19.473 0.000) 21.925 11.779 ( -21.900 2.929 -0.000) 22.095 12.568 ( -31.624 -21.299 -0.000) 38.128 15.708 ( 14.921 -1.737 0.000) 15.022 16.667 ( 20.172 6.142 0.000) 21.086 19.921 ( 1.961 0.783 0.000) 2.112 20.446 ( -0.032 -6.252 0.000) 6.253 38.949 ( -0.067 0.228 -0.000) 0.237 61.885 ( -4.786 5.770 -0.000) 7.497 ======================= Grid point 181 (91/228) ======================= q-point: ( 0.07 -0.07 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 694 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.317 ( 28.922 28.279 0.000) 40.450 4.583 ( 5.393 29.493 -0.000) 29.982 7.925 ( 23.885 17.199 0.000) 29.433 8.111 ( 6.584 -28.254 0.000) 29.011 10.154 ( 2.312 3.076 -0.000) 3.848 10.551 ( -6.050 15.404 -0.000) 16.550 11.052 ( -7.088 -18.525 0.000) 19.835 11.411 ( -19.604 2.376 -0.000) 19.748 11.624 ( -27.946 -12.168 -0.000) 30.480 15.945 ( 12.688 -2.006 0.000) 12.845 17.169 ( 19.180 4.791 0.000) 19.770 19.975 ( 1.656 0.882 0.000) 1.877 20.310 ( -1.315 -6.120 0.000) 6.260 38.950 ( -0.129 0.077 -0.000) 0.150 61.911 ( -6.765 8.216 -0.000) 10.643 ======================= Grid point 184 (92/228) ======================= q-point: ( 0.07 -0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.160 ( 2.062 20.292 -0.000) 20.397 5.445 ( 33.067 24.323 0.000) 41.049 7.490 ( -8.449 -32.490 0.000) 33.570 8.533 ( 14.850 6.039 0.000) 16.030 10.227 ( 5.578 -4.010 0.000) 6.869 10.570 ( -3.423 -17.262 0.000) 17.598 10.632 ( -14.170 13.301 -0.000) 19.435 11.110 ( -15.263 1.780 -0.000) 15.367 11.171 ( -11.570 5.255 -0.000) 12.708 16.111 ( 9.587 -3.607 0.000) 10.243 17.563 ( 15.446 -0.220 0.000) 15.448 20.015 ( 0.888 0.571 0.000) 1.056 20.171 ( -1.607 -4.485 0.000) 4.765 38.948 ( -0.116 -0.049 -0.000) 0.126 61.936 ( -8.565 9.614 -0.000) 12.876 ======================= Grid point 185 (93/228) ======================= q-point: ( 0.07 -0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 375 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.390 ( -8.005 8.005 -0.000) 11.320 6.425 ( 13.352 -13.352 0.000) 18.882 6.666 ( 2.334 -2.333 0.000) 3.300 8.737 ( 4.797 -4.797 0.000) 6.784 10.206 ( 2.680 -2.680 0.000) 3.790 10.386 ( 10.229 -10.229 0.000) 14.466 10.601 ( -15.192 15.192 -0.000) 21.485 10.992 ( -7.472 7.472 -0.000) 10.567 11.125 ( -7.292 7.292 -0.000) 10.312 16.171 ( 6.318 -6.318 0.000) 8.934 17.720 ( 8.275 -8.275 0.000) 11.702 20.030 ( 0.031 -0.031 0.000) 0.044 20.105 ( 0.926 -0.926 0.000) 1.310 38.946 ( -0.001 0.001 -0.000) 0.002 61.947 ( -9.674 9.674 -0.000) 13.681 ======================= Grid point 188 (94/228) ======================= q-point: ( 0.57 -0.07 -0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 602 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.060 ( 0.000 8.398 0.000) 8.398 5.574 ( 0.000 3.230 -0.000) 3.230 6.962 ( 0.000 18.814 -0.000) 18.814 8.421 ( 0.000 5.754 -0.000) 5.754 8.698 ( 0.000 9.600 0.000) 9.600 10.771 ( 0.000 -1.707 0.000) 1.707 11.671 ( -0.000 -10.437 -0.000) 10.437 12.656 ( -0.000 -35.082 -0.000) 35.082 12.719 ( 0.000 -30.613 0.000) 30.613 15.575 ( -0.000 29.987 -0.000) 29.987 15.644 ( 0.000 23.677 0.000) 23.677 19.897 ( 0.000 3.347 -0.000) 3.347 20.144 ( 0.000 -0.618 0.000) 0.618 38.856 ( 0.000 0.237 -0.000) 0.237 62.730 ( 0.000 -10.053 -0.000) 10.053 ======================= Grid point 192 (95/228) ======================= q-point: ( 0.57 -0.07 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.274 ( -3.904 17.080 9.449) 19.906 5.433 ( -19.108 4.375 14.593) 24.438 7.418 ( 12.164 10.552 -11.618) 19.856 8.330 ( -21.697 20.240 26.107) 39.522 9.035 ( 5.297 7.529 -26.617) 28.165 10.495 ( -18.069 -3.146 -3.634) 18.698 11.676 ( 19.835 -13.695 3.451) 24.349 11.967 ( -1.312 -26.250 1.076) 26.305 12.281 ( 12.758 -31.586 1.713) 34.108 16.004 ( -6.497 22.502 -18.645) 29.936 16.127 ( -0.344 22.091 13.674) 25.983 19.959 ( -0.541 3.128 0.341) 3.193 20.134 ( 0.450 -0.542 -2.548) 2.644 38.856 ( -0.616 0.387 0.208) 0.757 62.592 ( 8.684 -13.088 9.051) 18.128 ======================= Grid point 193 (96/228) ======================= q-point: ( 0.57 -0.07 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.544 ( -12.404 24.721 16.870) 32.397 5.110 ( -18.966 4.327 21.491) 28.988 7.703 ( 5.311 0.753 -7.960) 9.599 8.449 ( -16.702 26.065 11.057) 32.872 9.133 ( -7.676 6.689 -21.934) 24.181 10.143 ( -12.060 1.123 -4.194) 12.818 11.577 ( 4.978 -14.176 2.224) 15.188 11.837 ( 24.180 -17.623 4.168) 30.210 11.996 ( 18.315 -28.617 1.956) 34.032 16.219 ( -11.346 16.998 -19.085) 27.962 16.423 ( -6.840 14.686 11.664) 19.962 19.989 ( -1.223 1.771 0.890) 2.329 20.141 ( 0.618 -0.164 -4.890) 4.932 38.851 ( -0.781 0.617 0.284) 1.035 62.542 ( 13.638 -14.731 13.984) 24.465 ======================= Grid point 204 (97/228) ======================= q-point: (-0.08 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.506 ( 0.000 0.000 -25.529) 25.529 0.506 ( 0.000 0.000 -25.529) 25.529 1.852 ( 0.000 0.000 -95.314) 95.314 8.534 ( -0.000 -0.000 9.762) 9.762 8.534 ( -0.000 -0.000 9.762) 9.762 9.220 ( -0.000 -0.000 2.795) 2.795 12.242 ( 0.000 0.000 -5.254) 5.254 12.242 ( 0.000 0.000 -5.254) 5.254 15.192 ( -0.000 -0.000 0.355) 0.355 15.192 ( -0.000 -0.000 0.355) 0.355 16.987 ( -0.000 -0.000 11.558) 11.558 19.853 ( 0.000 0.000 -0.036) 0.036 19.853 ( 0.000 0.000 -0.036) 0.036 38.958 ( 0.000 0.000 -0.034) 0.034 66.373 ( 0.000 0.000 -0.647) 0.647 ======================= Grid point 205 (98/228) ======================= q-point: ( 0.42 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 630 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.894 ( -0.000 9.230 5.821) 10.912 5.509 ( 0.000 13.405 -0.603) 13.418 6.467 ( -0.000 -15.409 0.649) 15.422 7.649 ( -0.000 29.881 36.554) 47.213 9.181 ( 0.000 -23.566 -35.681) 42.761 10.817 ( -0.000 -5.009 -1.661) 5.277 11.780 ( -0.000 5.283 10.233) 11.516 13.577 ( 0.000 7.481 -0.629) 7.507 13.840 ( -0.000 -5.746 0.534) 5.771 14.319 ( -0.000 -4.715 12.614) 13.467 15.144 ( 0.000 -1.772 -14.952) 15.056 19.821 ( -0.000 -0.001 0.005) 0.005 20.171 ( 0.000 -1.620 -1.381) 2.129 38.880 ( 0.000 0.302 -2.666) 2.683 62.885 ( 0.000 11.218 5.414) 12.457 ======================= Grid point 206 (99/228) ======================= q-point: (-0.58 -0.08 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.062 ( 1.839 5.135 -3.546) 6.506 5.453 ( 5.759 -19.333 -11.501) 23.220 6.572 ( 10.669 10.850 14.480) 21.005 8.166 ( 3.286 17.642 32.390) 37.029 8.663 ( 3.365 -30.746 -37.815) 48.853 10.514 ( -1.120 -20.744 2.561) 20.932 12.048 ( -5.234 23.051 5.171) 24.197 13.108 ( -28.155 -9.129 -0.172) 29.599 13.591 ( -30.037 14.542 -0.486) 33.376 14.642 ( 27.688 -6.797 14.760) 32.104 15.404 ( 24.404 -0.624 -11.910) 27.163 19.843 ( 1.959 0.106 0.043) 1.962 20.136 ( -0.382 -1.628 0.035) 1.672 38.879 ( 0.022 -0.327 -2.831) 2.850 63.142 ( -6.305 20.669 -4.248) 22.023 ======================= Grid point 209 (100/228) ======================= q-point: (-0.58 -0.08 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.121 ( 8.076 -9.728 -10.099) 16.182 5.227 ( 12.392 -19.262 -16.309) 28.118 7.077 ( 12.681 14.392 21.491) 28.806 8.152 ( 9.373 -29.675 -38.836) 49.767 8.451 ( 4.263 0.671 26.779) 27.124 10.073 ( -0.883 -20.267 3.762) 20.632 12.288 ( -16.276 9.915 -0.342) 19.061 12.553 ( -19.483 13.951 2.511) 24.094 13.265 ( -32.980 17.352 -1.229) 37.286 14.995 ( 25.243 -10.697 17.461) 32.504 15.872 ( 23.888 -2.930 -9.500) 25.875 19.893 ( 2.899 -0.039 0.076) 2.900 20.092 ( -0.581 -1.763 1.346) 2.293 38.871 ( 0.041 -0.519 -2.961) 3.006 63.413 ( -13.953 26.324 -10.871) 31.714 ======================= Grid point 210 (101/228) ======================= q-point: (-0.58 -0.08 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.042 ( 20.318 -24.150 -13.443) 34.304 5.178 ( 10.195 -10.187 -20.717) 25.238 7.529 ( 5.130 10.398 28.698) 30.952 7.873 ( 20.222 -27.443 -38.283) 51.260 8.433 ( 5.263 -9.631 19.368) 22.262 9.763 ( 3.805 -12.619 4.331) 13.874 12.006 ( -14.376 4.841 -2.642) 15.397 12.698 ( -17.940 25.195 2.140) 31.004 13.030 ( -30.494 23.048 -0.183) 38.224 15.192 ( 20.565 -15.356 19.043) 31.959 16.160 ( 16.843 -9.104 -8.325) 20.878 19.942 ( 2.316 -0.577 -0.411) 2.422 20.051 ( 0.086 -1.602 2.811) 3.236 38.864 ( 0.131 -0.339 -2.997) 3.019 63.590 ( -21.620 26.549 -14.025) 37.000 ======================= Grid point 211 (102/228) ======================= q-point: (-0.08 -0.08 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 630 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.688 ( 17.704 17.704 -50.472) 56.341 2.707 ( 23.043 23.043 -9.602) 33.973 5.648 ( 39.360 39.360 -6.598) 56.053 8.828 ( 1.274 1.274 8.302) 8.496 9.228 ( 10.131 10.131 11.116) 18.135 9.787 ( 7.871 7.871 1.418) 11.222 11.880 ( -6.970 -6.970 -3.362) 10.415 12.444 ( -15.809 -15.809 -15.921) 27.447 13.518 ( -25.503 -25.503 0.112) 36.067 15.653 ( 6.602 6.602 -2.404) 9.641 16.194 ( 11.548 11.548 12.789) 20.743 19.891 ( 0.964 0.964 -0.345) 1.406 20.520 ( -1.305 -1.305 10.576) 10.736 38.896 ( 0.410 0.410 4.182) 4.222 62.199 ( -7.874 -7.874 -35.888) 37.576 ======================= Grid point 212 (103/228) ======================= q-point: (-0.08 -0.08 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 630 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.502 ( 23.569 23.569 -31.699) 45.999 3.600 ( 22.365 22.365 -9.566) 33.044 7.021 ( 30.411 30.411 -5.417) 43.348 8.788 ( -3.833 -3.833 7.294) 9.088 9.628 ( 9.929 9.929 11.597) 18.212 10.089 ( 7.150 7.150 1.825) 10.276 11.566 ( -8.746 -8.746 -3.388) 12.825 11.801 ( -16.021 -16.021 -11.324) 25.329 12.465 ( -27.462 -27.462 0.164) 38.837 15.917 ( 6.682 6.682 -4.544) 10.486 16.695 ( 13.447 13.447 11.439) 22.192 19.937 ( 1.298 1.298 -0.417) 1.882 20.443 ( -2.583 -2.583 6.832) 7.747 38.913 ( 0.418 0.418 3.038) 3.095 61.974 ( -4.149 -4.149 -18.626) 19.529 ======================= Grid point 215 (104/228) ======================= q-point: (-0.08 -0.08 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 630 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.429 ( 19.506 19.506 -9.610) 29.212 4.501 ( 27.109 27.109 -17.021) 41.947 7.947 ( 13.032 13.032 4.594) 18.994 8.544 ( -5.242 -5.242 -4.585) 8.716 9.976 ( 7.584 7.584 12.210) 16.251 10.310 ( 3.585 3.585 1.669) 5.337 11.235 ( -7.512 -7.512 -3.570) 11.208 11.260 ( -11.028 -11.028 -6.934) 17.069 11.445 ( -23.517 -23.517 0.525) 33.262 16.158 ( 5.451 5.451 -6.998) 10.411 17.206 ( 12.209 12.209 10.716) 20.321 19.986 ( 1.165 1.165 -0.486) 1.718 20.321 ( -3.540 -3.540 4.036) 6.431 38.925 ( 0.206 0.206 2.136) 2.156 61.853 ( -2.167 -2.167 -8.833) 9.350 ======================= Grid point 216 (105/228) ======================= q-point: (-0.08 -0.08 0.51) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 630 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.069 ( 12.332 12.332 -9.521) 19.870 5.591 ( 28.181 28.181 -5.546) 40.238 7.634 ( -20.393 -20.393 9.490) 30.362 8.781 ( 9.146 9.146 -14.127) 19.154 10.202 ( 3.707 3.707 10.281) 11.541 10.340 ( -1.592 -1.592 0.718) 2.364 10.689 ( -13.579 -13.579 3.573) 19.534 10.956 ( -4.683 -4.683 -3.967) 7.720 11.056 ( -2.070 -2.070 -3.469) 4.540 16.328 ( 3.069 3.069 -8.987) 9.980 17.609 ( 7.788 7.788 11.316) 15.791 20.023 ( 0.654 0.654 -0.572) 1.087 20.184 ( -3.067 -3.067 1.734) 4.671 38.930 ( 0.033 0.033 1.649) 1.649 61.795 ( -0.912 -0.912 -3.618) 3.841 ======================= Grid point 219 (106/228) ======================= q-point: (-0.08 -0.08 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 339 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.323 ( 0.000 0.000 -9.449) 9.449 6.581 ( -0.000 -0.000 11.657) 11.657 6.784 ( 0.000 0.000 -7.003) 7.003 8.968 ( 0.000 0.000 -12.603) 12.603 10.258 ( 0.000 0.000 -0.226) 0.226 10.286 ( 0.000 0.000 0.225) 0.225 10.433 ( -0.000 -0.000 14.352) 14.352 10.869 ( 0.000 0.000 -3.052) 3.052 11.029 ( 0.000 0.000 -3.197) 3.197 16.389 ( 0.000 0.000 -9.755) 9.755 17.769 ( 0.000 0.000 11.900) 11.900 20.036 ( 0.000 0.000 -0.615) 0.615 20.117 ( 0.000 0.000 0.665) 0.665 38.930 ( 0.000 0.000 1.502) 1.502 61.777 ( 0.000 0.000 -1.967) 1.967 ======================= Grid point 226 (107/228) ======================= q-point: ( 0.42 -0.08 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.434 ( -23.423 17.834 16.461) 33.729 4.002 ( -19.391 7.680 42.842) 47.649 6.609 ( -34.693 32.374 18.900) 51.077 8.421 ( 13.480 15.520 -15.879) 25.976 9.262 ( -17.249 -2.122 -19.609) 26.202 9.932 ( -12.069 3.712 -3.661) 13.147 11.868 ( 2.554 -14.168 4.184) 14.992 12.406 ( 21.374 -16.598 15.912) 31.393 13.023 ( 24.382 -29.492 0.027) 38.265 15.837 ( -4.174 12.601 6.331) 14.707 16.069 ( -10.629 17.881 -21.137) 29.656 19.919 ( -0.863 1.664 0.629) 1.978 20.291 ( 1.013 0.459 -9.503) 9.567 38.840 ( -0.973 0.661 -2.554) 2.812 62.663 ( 14.158 -13.742 32.122) 37.698 ======================= Grid point 233 (108/228) ======================= q-point: (-0.24 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 646 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.086 ( -0.000 -40.864 -11.321) 42.403 2.452 ( -0.000 -42.152 -12.717) 44.029 3.832 ( 0.000 -16.223 -81.789) 83.382 8.126 ( -0.000 7.969 15.148) 17.116 8.704 ( -0.000 -18.707 17.230) 25.432 9.330 ( -0.000 -9.592 4.938) 10.788 12.486 ( 0.000 -5.690 -7.368) 9.310 12.860 ( -0.000 -13.456 0.082) 13.456 15.031 ( 0.000 7.532 0.629) 7.558 15.064 ( 0.000 6.010 -0.427) 6.025 15.881 ( 0.000 26.712 8.012) 27.888 19.848 ( 0.000 0.293 -0.039) 0.296 20.124 ( -0.000 -7.081 11.436) 13.451 38.858 ( 0.000 2.811 0.068) 2.811 64.738 ( 0.000 54.012 -53.526) 76.042 ======================= Grid point 234 (109/228) ======================= q-point: ( 0.26 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 630 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.914 ( -0.000 22.371 30.490) 37.817 4.302 ( 0.000 36.156 4.062) 36.383 5.650 ( 0.000 43.576 16.842) 46.717 7.464 ( -0.000 -22.092 -6.045) 22.904 9.998 ( 0.000 7.040 -14.764) 16.357 10.362 ( 0.000 20.663 -4.281) 21.102 12.090 ( -0.000 -23.210 14.504) 27.369 12.986 ( 0.000 14.296 2.472) 14.508 14.371 ( -0.000 -14.057 -0.615) 14.070 14.469 ( -0.000 -11.000 4.138) 11.752 15.511 ( 0.000 -1.555 -12.756) 12.851 19.827 ( -0.000 -0.294 0.007) 0.294 20.348 ( 0.000 -4.264 -5.276) 6.783 38.912 ( 0.000 0.849 -3.679) 3.776 62.326 ( -0.000 2.495 24.160) 24.289 ======================= Grid point 235 (110/228) ======================= q-point: ( 0.26 -0.10 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.399 ( 5.082 21.944 16.012) 27.636 4.893 ( -6.391 33.334 6.535) 34.564 6.605 ( 16.130 33.385 16.216) 40.469 7.119 ( 12.635 -25.793 -3.934) 28.990 10.000 ( -0.753 -5.959 -18.394) 19.350 10.744 ( -1.579 18.623 -5.428) 19.462 11.608 ( -4.285 -19.774 15.415) 25.437 13.016 ( -24.149 13.994 1.282) 27.940 13.532 ( -33.340 -13.746 1.204) 36.082 14.780 ( 28.054 -9.069 4.348) 29.802 15.700 ( 20.886 -1.354 -11.310) 23.790 19.842 ( 1.824 -0.075 0.048) 1.826 20.271 ( 0.292 -4.070 -3.064) 5.103 38.927 ( -0.017 0.634 -2.977) 3.044 62.421 ( -4.069 11.043 12.927) 17.482 ======================= Grid point 236 (111/228) ======================= q-point: (-0.24 -0.10 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 637 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.322 ( 16.053 -16.053 -18.136) 29.056 2.153 ( 41.073 -41.073 -10.361) 59.003 3.703 ( 5.034 -5.034 -86.808) 87.099 8.357 ( 3.291 -3.291 15.985) 16.649 8.360 ( 4.040 -4.040 16.178) 17.157 9.229 ( 4.178 -4.178 4.466) 7.407 12.332 ( -2.206 2.206 -7.432) 8.060 12.765 ( 15.511 -15.511 -1.516) 21.989 14.981 ( -10.206 10.206 0.470) 14.442 15.248 ( 3.313 -3.313 0.153) 4.688 16.205 ( -18.285 18.285 10.559) 27.932 19.857 ( 0.164 -0.164 -0.158) 0.280 20.029 ( 6.347 -6.347 9.276) 12.908 38.895 ( -2.468 2.468 -0.467) 3.522 65.380 ( -40.266 40.266 -40.812) 70.060 ======================= Grid point 238 (112/228) ======================= q-point: ( 0.26 -0.10 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.965 ( 12.416 18.091 3.177) 22.171 5.393 ( -4.302 27.990 7.338) 29.254 6.914 ( 18.701 -25.971 0.485) 32.008 7.500 ( 18.864 20.584 14.595) 31.505 9.765 ( 1.473 -17.333 -20.507) 26.891 10.821 ( -2.909 -12.820 -3.419) 13.583 11.367 ( -7.729 13.561 12.184) 19.801 12.640 ( -33.354 -6.722 0.458) 34.028 12.696 ( -32.526 10.547 0.931) 34.206 15.142 ( 25.631 -8.245 6.512) 27.700 16.165 ( 26.874 -1.569 -9.290) 28.478 19.891 ( 2.989 0.100 0.154) 2.994 20.195 ( -0.245 -3.748 -1.638) 4.098 38.934 ( -0.115 0.160 -2.475) 2.483 62.582 ( -8.943 17.889 4.730) 20.551 ======================= Grid point 239 (113/228) ======================= q-point: (-0.74 -0.10 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.570 ( 21.267 9.219 -5.973) 23.936 5.758 ( -1.722 13.049 -1.976) 13.310 6.810 ( 13.415 -16.241 12.917) 24.709 8.124 ( 15.903 7.873 12.624) 21.777 9.460 ( 8.792 -22.003 -20.011) 31.014 10.375 ( -3.599 -20.610 1.962) 21.014 11.591 ( -11.332 23.403 4.814) 26.444 11.970 ( -25.668 -0.316 0.439) 25.674 12.297 ( -32.794 14.191 0.701) 35.740 15.436 ( 21.897 -9.818 8.235) 25.371 16.613 ( 24.086 -4.912 -8.154) 25.899 19.953 ( 3.021 -0.023 0.309) 3.037 20.116 ( -0.831 -3.104 -0.560) 3.262 38.930 ( -0.130 -0.211 -2.202) 2.216 62.748 ( -14.429 21.874 -0.496) 26.209 ======================= Grid point 242 (114/228) ======================= q-point: (-0.74 -0.10 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.089 ( 28.227 -9.129 -9.682) 31.206 5.789 ( -3.334 -2.216 -17.379) 17.835 6.813 ( 0.464 1.304 28.256) 28.290 8.427 ( 11.082 -3.657 10.978) 16.022 9.292 ( 18.078 -22.001 -18.437) 33.923 10.001 ( 1.408 -12.776 2.407) 13.077 11.622 ( -15.228 7.142 -0.513) 16.828 11.807 ( -15.928 24.613 3.433) 29.517 11.999 ( -29.269 17.578 1.302) 34.166 15.599 ( 17.506 -13.193 9.185) 23.767 16.877 ( 18.128 -11.027 -7.750) 22.589 20.003 ( 2.370 -0.170 0.304) 2.395 20.049 ( -0.589 -2.155 0.262) 2.249 38.924 ( 0.036 -0.242 -2.084) 2.098 62.853 ( -19.400 22.291 -3.003) 29.703 ======================= Grid point 244 (115/228) ======================= q-point: (-0.24 -0.10 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.810 ( 15.568 17.064 -17.457) 28.953 4.502 ( 29.966 4.641 -29.337) 42.192 7.226 ( 27.552 25.109 -17.669) 41.253 8.119 ( -16.385 19.451 11.838) 28.053 9.521 ( 8.015 -0.950 22.693) 24.086 10.217 ( 16.887 -0.669 3.706) 17.301 11.844 ( -2.286 -17.879 -3.857) 18.432 11.989 ( -18.596 -16.776 -12.421) 27.956 12.580 ( -20.410 -32.081 -0.706) 38.029 15.886 ( 0.824 16.701 -8.860) 18.923 16.252 ( 7.910 21.378 19.478) 29.983 19.935 ( 0.790 2.203 -0.615) 2.420 20.257 ( -2.387 0.298 6.981) 7.384 38.860 ( 1.016 0.521 2.414) 2.671 62.449 ( -7.515 -11.407 -22.157) 26.030 ======================= Grid point 245 (116/228) ======================= q-point: (-0.24 -0.10 0.52) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.488 ( 12.516 23.733 -9.629) 28.507 5.183 ( 27.152 6.467 -20.371) 34.555 7.698 ( -10.969 3.950 7.240) 13.723 8.445 ( 7.653 23.916 -13.802) 28.654 9.644 ( 0.079 6.217 22.025) 22.885 10.483 ( 14.759 -4.830 2.991) 15.814 11.276 ( -20.301 -14.158 -7.220) 25.782 11.498 ( 0.432 -18.405 -2.100) 18.529 11.665 ( -10.083 -26.782 -2.533) 28.729 16.208 ( 0.197 14.603 -12.886) 19.477 16.788 ( 5.633 18.827 17.777) 26.499 19.994 ( 1.036 1.820 -0.910) 2.283 20.197 ( -3.177 -0.629 4.355) 5.428 38.884 ( 0.494 0.356 2.002) 2.092 62.164 ( -0.248 -10.425 -9.934) 14.402 ======================= Grid point 248 (117/228) ======================= q-point: (-0.24 -0.10 0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.176 ( 9.523 22.042 -2.993) 24.197 5.758 ( 13.757 9.950 -6.463) 18.167 7.342 ( -15.920 -7.691 2.699) 17.886 8.975 ( 3.847 15.250 -18.672) 24.414 9.783 ( -4.070 11.882 19.843) 23.484 10.518 ( -5.523 -8.128 0.653) 9.848 10.686 ( 2.611 -17.360 -1.507) 17.620 11.179 ( -0.347 -13.010 -2.999) 13.356 11.254 ( 4.259 -12.075 -0.950) 12.839 16.441 ( -2.495 10.995 -16.055) 19.618 17.175 ( 0.450 13.850 17.955) 22.680 20.040 ( 0.847 0.914 -1.238) 1.757 20.121 ( -2.650 -0.823 1.976) 3.406 38.894 ( 0.030 0.210 1.703) 1.716 62.016 ( 4.710 -9.443 -2.512) 10.847 ======================= Grid point 249 (118/228) ======================= q-point: ( 0.76 -0.10 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 639 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.538 ( -1.750 1.750 -6.865) 7.298 6.029 ( -12.634 12.634 17.570) 25.059 7.025 ( 4.519 -4.519 -13.376) 14.825 9.161 ( -5.533 5.533 -18.822) 20.384 9.900 ( -10.340 10.340 20.136) 24.885 10.251 ( -1.382 1.382 -1.910) 2.732 10.606 ( 15.527 -15.527 -0.328) 21.961 11.053 ( 5.712 -5.712 -2.509) 8.458 11.192 ( 7.091 -7.091 0.194) 10.029 16.526 ( -6.595 6.595 -17.257) 19.616 17.319 ( -6.827 6.827 18.384) 20.765 20.059 ( 0.294 -0.294 -1.557) 1.611 20.082 ( -0.853 0.853 1.063) 1.608 38.895 ( -0.151 0.151 1.601) 1.615 61.971 ( 7.772 -7.772 -0.037) 10.991 ======================= Grid point 261 (119/228) ======================= q-point: (-0.39 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 630 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.772 ( 0.000 -12.010 -15.440) 19.561 3.862 ( -0.000 -38.711 -9.892) 39.955 6.275 ( 0.000 -36.663 -58.070) 68.675 7.378 ( -0.000 14.830 15.271) 21.287 8.955 ( -0.000 -9.959 28.057) 29.772 9.774 ( -0.000 -18.569 4.959) 19.220 12.929 ( 0.000 -9.963 -6.067) 11.665 12.973 ( 0.000 14.196 -5.896) 15.372 14.602 ( 0.000 13.195 1.102) 13.241 14.633 ( -0.000 8.540 19.012) 20.842 15.016 ( 0.000 5.304 0.163) 5.306 19.834 ( 0.000 0.379 -0.009) 0.379 20.118 ( -0.000 -1.974 4.696) 5.094 38.816 ( 0.000 -0.031 -1.533) 1.534 63.927 ( 0.000 32.369 -29.429) 43.748 ======================= Grid point 262 (120/228) ======================= q-point: ( 0.11 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.372 ( 0.000 29.080 -0.000) 29.080 2.695 ( 0.000 43.215 -0.000) 43.215 3.571 ( 0.000 55.511 -0.000) 55.511 8.235 ( -0.000 -13.561 0.000) 13.561 9.465 ( 0.000 21.876 -0.000) 21.876 9.711 ( 0.000 14.550 -0.000) 14.550 12.478 ( 0.000 9.666 -0.000) 9.666 12.736 ( -0.000 -16.863 0.000) 16.863 14.869 ( -0.000 -10.485 0.000) 10.485 14.884 ( -0.000 -10.114 0.000) 10.114 15.640 ( 0.000 1.046 -0.000) 1.046 19.841 ( -0.000 -0.353 0.000) 0.353 20.639 ( -0.000 -5.597 0.000) 5.597 38.947 ( -0.000 -0.107 0.000) 0.107 61.897 ( 0.000 0.809 -0.000) 0.809 ======================= Grid point 263 (121/228) ======================= q-point: ( 0.11 -0.11 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.035 ( 7.478 30.725 -0.000) 31.622 3.313 ( -14.293 42.649 -0.000) 44.980 4.948 ( 29.861 44.770 -0.000) 53.815 8.045 ( 11.891 -18.038 0.000) 21.605 9.843 ( -2.675 18.781 -0.000) 18.970 10.011 ( -1.564 17.791 -0.000) 17.859 12.316 ( -5.002 -20.534 0.000) 21.135 12.500 ( -17.590 10.755 -0.000) 20.617 14.147 ( -27.248 -16.998 -0.000) 32.115 15.092 ( 20.387 -7.503 0.000) 21.724 15.824 ( 15.564 1.330 0.000) 15.620 19.846 ( 1.174 -0.178 0.000) 1.187 20.535 ( 1.106 -6.251 0.000) 6.348 38.947 ( -0.053 0.163 -0.000) 0.171 61.924 ( -1.843 3.878 -0.000) 4.294 ======================= Grid point 264 (122/228) ======================= q-point: (-0.39 -0.11 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.883 ( -7.468 -37.099 -12.235) 39.772 3.771 ( 25.948 -26.425 -12.637) 39.132 5.744 ( 7.566 -24.977 -66.045) 71.015 7.735 ( 10.064 11.090 16.880) 22.566 8.648 ( -3.154 -17.358 23.217) 29.160 9.475 ( 1.972 -13.194 5.293) 14.352 12.533 ( -15.392 -4.600 -5.479) 16.973 13.240 ( 8.901 0.203 -6.440) 10.988 14.467 ( -22.190 15.145 0.543) 26.871 15.043 ( 3.934 13.686 22.859) 26.932 15.336 ( 13.574 2.898 -1.410) 13.951 19.856 ( 1.333 0.268 -0.115) 1.364 20.071 ( 0.611 -3.226 5.672) 6.554 38.826 ( -0.481 1.285 -1.959) 2.391 64.503 ( -13.374 37.163 -31.342) 50.421 ======================= Grid point 265 (123/228) ======================= q-point: (-0.39 -0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 630 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.378 ( 21.316 -21.316 -15.196) 33.758 3.767 ( 29.741 -29.741 -11.679) 43.652 5.578 ( 14.377 -14.377 -68.540) 71.492 8.132 ( 2.369 -2.369 20.805) 21.073 8.251 ( 7.301 -7.301 18.028) 20.776 9.361 ( 7.040 -7.040 5.304) 11.281 12.317 ( -5.444 5.444 -6.171) 9.866 13.328 ( 6.398 -6.398 -6.709) 11.264 14.395 ( -19.088 19.088 0.251) 26.996 15.233 ( -7.810 7.810 24.510) 26.884 15.505 ( 5.587 -5.587 -1.529) 8.048 19.878 ( 0.665 -0.665 -0.452) 1.044 20.038 ( 2.603 -2.603 6.307) 7.302 38.836 ( -1.426 1.426 -2.035) 2.865 64.753 ( -29.566 29.566 -30.533) 51.774 ======================= Grid point 266 (124/228) ======================= q-point: ( 0.11 -0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.856 ( 15.244 30.276 -0.000) 33.897 3.903 ( -7.446 39.495 -0.000) 40.191 6.320 ( 31.128 33.001 -0.000) 45.365 7.966 ( 19.414 -22.513 0.000) 29.728 10.077 ( -3.298 10.883 -0.000) 11.371 10.342 ( -2.524 19.753 -0.000) 19.914 11.767 ( -7.877 -21.773 0.000) 23.154 12.254 ( -25.828 8.690 -0.000) 27.250 13.195 ( -32.230 -19.178 -0.000) 37.504 15.365 ( 20.067 -5.464 0.000) 20.798 16.248 ( 22.286 2.750 0.000) 22.455 19.880 ( 2.137 0.298 0.000) 2.158 20.434 ( 1.041 -6.402 0.000) 6.486 38.951 ( -0.089 0.304 -0.000) 0.317 61.978 ( -4.374 7.786 -0.000) 8.930 ======================= Grid point 267 (125/228) ======================= q-point: ( 0.11 -0.11 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.803 ( 23.054 27.847 -0.000) 36.152 4.546 ( -1.710 34.554 -0.000) 34.596 7.424 ( 26.765 21.472 0.000) 34.313 7.859 ( 17.732 -27.586 0.000) 32.793 10.140 ( -0.596 -0.024 -0.000) 0.597 10.662 ( -5.247 20.010 -0.000) 20.687 11.196 ( -7.383 -20.677 0.000) 21.956 11.875 ( -27.238 6.742 -0.000) 28.060 12.216 ( -32.087 -14.112 -0.000) 35.053 15.644 ( 18.104 -4.676 0.000) 18.698 16.754 ( 23.043 2.590 0.000) 23.188 19.935 ( 2.346 0.648 0.000) 2.434 20.321 ( 0.074 -6.266 0.000) 6.267 38.953 ( -0.167 0.175 -0.000) 0.242 62.053 ( -7.447 11.518 -0.000) 13.716 ======================= Grid point 270 (126/228) ======================= q-point: ( 0.11 -0.11 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.824 ( 29.838 22.896 0.000) 37.611 5.143 ( -0.625 27.367 -0.000) 27.374 7.515 ( 5.834 -32.013 0.000) 32.540 8.191 ( 19.739 10.098 0.000) 22.172 10.100 ( 6.211 -8.255 0.000) 10.331 10.667 ( -5.725 -20.353 0.000) 21.142 10.890 ( -11.416 19.257 -0.000) 22.387 11.496 ( -23.850 -1.729 -0.000) 23.913 11.506 ( -22.852 7.225 -0.000) 23.967 15.872 ( 14.925 -5.488 0.000) 15.902 17.209 ( 20.605 -0.816 0.000) 20.621 19.989 ( 1.752 0.603 0.000) 1.853 20.196 ( -0.928 -5.313 0.000) 5.394 38.951 ( -0.192 -0.039 -0.000) 0.196 62.128 ( -10.677 14.030 -0.000) 17.630 ======================= Grid point 271 (127/228) ======================= q-point: ( 0.11 -0.11 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.526 ( -6.182 16.994 -0.000) 18.084 5.816 ( 34.337 11.259 0.000) 36.136 6.864 ( -8.014 -29.049 0.000) 30.134 8.581 ( 10.944 -1.003 0.000) 10.990 10.097 ( 11.388 -9.020 0.000) 14.528 10.245 ( 0.792 -15.461 0.000) 15.481 10.956 ( -19.870 19.825 -0.000) 28.068 11.196 ( -13.459 6.672 -0.000) 15.022 11.317 ( -13.127 9.437 -0.000) 16.167 16.000 ( 11.233 -7.837 0.000) 13.696 17.487 ( 15.247 -7.543 0.000) 17.011 20.023 ( 0.731 0.260 0.000) 0.776 20.099 ( -0.181 -2.866 0.000) 2.872 38.947 ( -0.072 -0.075 0.000) 0.104 62.175 ( -13.354 14.655 -0.000) 19.826 ======================= Grid point 276 (128/228) ======================= q-point: ( 0.61 -0.11 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 602 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.309 ( 0.000 17.084 0.000) 17.084 5.645 ( 0.000 3.937 -0.000) 3.937 7.277 ( 0.000 11.760 -0.000) 11.760 8.606 ( 0.000 13.696 0.000) 13.696 8.920 ( 0.000 12.826 -0.000) 12.826 10.726 ( 0.000 -3.032 0.000) 3.032 11.424 ( -0.000 -14.907 -0.000) 14.907 12.013 ( -0.000 -29.860 -0.000) 29.860 12.129 ( 0.000 -28.953 0.000) 28.953 16.085 ( -0.000 21.075 -0.000) 21.075 16.113 ( 0.000 24.836 0.000) 24.836 19.965 ( 0.000 3.421 -0.000) 3.421 20.129 ( 0.000 -0.832 0.000) 0.832 38.862 ( 0.000 0.329 -0.000) 0.329 62.507 ( 0.000 -12.394 -0.000) 12.394 ======================= Grid point 278 (129/228) ======================= q-point: ( 0.61 -0.11 -0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.684 ( -3.519 24.162 10.167) 26.449 5.517 ( -19.068 4.210 13.916) 23.978 7.519 ( 10.564 0.081 -12.204) 16.141 8.771 ( -14.449 23.565 18.951) 33.515 9.210 ( -0.104 9.920 -21.025) 23.248 10.421 ( -15.629 -4.292 -3.406) 16.562 11.370 ( 21.674 -18.162 2.297) 28.371 11.522 ( 1.375 -18.560 0.511) 18.618 11.722 ( 10.039 -24.602 2.801) 26.719 16.394 ( -6.405 17.395 -14.589) 23.589 16.517 ( -2.816 17.415 10.972) 20.775 20.012 ( -1.055 2.128 0.810) 2.510 20.124 ( 0.980 -0.558 -2.995) 3.200 38.864 ( -0.490 0.440 0.119) 0.669 62.334 ( 7.346 -12.866 7.180) 16.464 ======================= Grid point 281 (130/228) ======================= q-point: ( 0.61 -0.11 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 630 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.024 ( -19.811 19.811 18.573) 33.615 5.222 ( -10.624 10.624 14.329) 20.763 7.630 ( 7.696 -7.696 -15.096) 18.610 8.904 ( -19.729 19.729 16.857) 32.597 9.282 ( -7.675 7.675 -20.774) 23.439 10.195 ( -4.590 4.590 -3.867) 7.556 11.354 ( 8.619 -8.619 1.497) 12.280 11.419 ( 24.422 -24.422 -0.576) 34.543 11.573 ( 14.706 -14.706 5.659) 21.554 16.503 ( -12.006 12.006 -15.911) 23.269 16.662 ( -9.709 9.709 11.167) 17.698 20.018 ( -1.302 1.302 1.023) 2.107 20.132 ( 0.759 -0.759 -4.232) 4.366 38.863 ( -0.572 0.572 0.143) 0.821 62.282 ( 11.499 -11.499 9.709) 18.939 ======================= Grid point 291 (131/228) ======================= q-point: (-0.55 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 646 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.052 ( 0.000 6.415 -2.844) 7.017 5.387 ( -0.000 -23.754 -11.054) 26.200 6.465 ( -0.000 13.188 12.909) 18.455 8.134 ( -0.000 19.306 34.634) 39.652 8.631 ( 0.000 -31.771 -39.531) 50.716 10.524 ( -0.000 -20.806 2.417) 20.946 12.100 ( 0.000 23.391 5.488) 24.026 13.466 ( -0.000 -11.702 -3.997) 12.366 14.000 ( 0.000 14.791 2.367) 14.979 14.234 ( -0.000 -4.150 16.018) 16.547 15.108 ( 0.000 -1.705 -12.115) 12.234 19.823 ( 0.000 0.168 0.006) 0.168 20.140 ( -0.000 -1.605 0.009) 1.605 38.879 ( 0.000 -0.311 -2.906) 2.923 63.205 ( 0.000 21.271 -4.285) 21.699 ======================= Grid point 294 (132/228) ======================= q-point: (-0.55 -0.12 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.071 ( -2.062 -6.069 -8.330) 10.510 4.952 ( 14.083 -27.843 -12.406) 33.578 6.864 ( 8.051 16.191 16.042) 24.173 8.018 ( 4.481 -33.075 -43.949) 55.187 8.403 ( 1.129 5.472 31.272) 31.768 10.088 ( -0.602 -21.680 3.563) 21.979 12.525 ( -7.882 22.766 1.844) 24.163 12.969 ( -21.404 -3.314 -0.400) 21.662 13.878 ( -28.176 14.517 -0.696) 31.703 14.507 ( 22.931 -6.603 18.299) 30.072 15.395 ( 23.791 -0.285 -8.755) 25.352 19.846 ( 1.805 0.221 0.038) 1.819 20.102 ( -0.356 -1.913 1.087) 2.229 38.871 ( -0.025 -0.432 -3.183) 3.212 63.629 ( -7.778 28.795 -11.356) 31.915 ======================= Grid point 295 (133/228) ======================= q-point: (-0.55 -0.12 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.754 ( 8.098 -26.551 -11.355) 29.991 4.890 ( 19.164 -16.185 -15.699) 29.592 7.328 ( 12.017 6.865 15.782) 20.990 7.587 ( 10.683 -22.136 -39.762) 46.745 8.385 ( 0.170 -7.925 23.970) 25.246 9.712 ( 1.647 -16.297 4.207) 16.912 12.327 ( -18.207 -0.150 -2.971) 18.448 13.004 ( -12.632 25.336 1.795) 28.368 13.623 ( -29.622 19.064 -0.790) 35.235 14.776 ( 21.249 -11.104 20.944) 31.835 15.800 ( 19.922 -4.501 -6.732) 21.506 19.893 ( 2.520 0.029 -0.052) 2.520 20.053 ( -0.248 -2.249 2.159) 3.127 38.864 ( -0.128 -0.105 -3.276) 3.281 63.978 ( -17.482 30.903 -15.082) 38.575 ======================= Grid point 298 (134/228) ======================= q-point: (-0.55 -0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 637 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.547 ( 24.192 -24.192 -12.980) 36.593 4.934 ( 16.364 -16.364 -17.189) 28.827 7.364 ( 21.022 -21.022 -36.891) 47.379 7.693 ( -2.690 2.690 19.323) 19.694 8.235 ( 8.581 -8.581 16.232) 20.267 9.562 ( 8.081 -8.081 4.715) 12.362 12.136 ( -8.539 8.539 -3.496) 12.571 13.146 ( -19.531 19.531 0.341) 27.624 13.509 ( -25.500 25.500 0.117) 36.063 14.878 ( 16.002 -16.002 22.064) 31.606 15.955 ( 11.948 -11.948 -6.124) 17.973 19.926 ( 1.218 -1.218 -0.618) 1.830 20.021 ( 1.283 -1.283 3.156) 3.641 38.862 ( -0.160 0.160 -3.269) 3.276 64.115 ( -26.477 26.477 -16.103) 40.760 ======================= Grid point 311 (135/228) ======================= q-point: ( 0.45 -0.12 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 639 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.850 ( -22.506 22.506 15.817) 35.542 4.210 ( -14.846 14.846 37.974) 43.392 7.210 ( -28.077 28.077 15.054) 42.464 8.570 ( 1.481 -1.481 -15.502) 15.643 9.331 ( -9.561 9.561 -18.532) 22.940 10.036 ( -7.097 7.097 -3.580) 10.656 11.643 ( 8.815 -8.815 4.196) 13.153 12.058 ( 18.587 -18.587 13.733) 29.658 12.461 ( 27.558 -27.558 -0.250) 38.973 16.042 ( -8.363 8.363 8.175) 14.377 16.388 ( -14.476 14.476 -19.636) 28.366 19.948 ( -1.341 1.341 0.735) 2.034 20.287 ( 0.946 -0.946 -8.435) 8.540 38.854 ( -0.836 0.836 -2.419) 2.693 62.413 ( 11.402 -11.402 24.853) 29.626 ======================= Grid point 319 (136/228) ======================= q-point: ( 0.30 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 630 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.352 ( -0.000 22.010 17.481) 28.107 4.966 ( 0.000 31.602 3.050) 31.749 6.435 ( 0.000 36.608 19.140) 41.310 6.990 ( -0.000 -26.247 -4.066) 26.560 10.008 ( 0.000 -6.444 -18.558) 19.645 10.760 ( 0.000 18.539 -5.880) 19.449 11.651 ( -0.000 -19.901 16.008) 25.540 13.282 ( 0.000 15.844 1.504) 15.916 14.092 ( -0.000 -14.270 -0.639) 14.285 14.271 ( -0.000 -9.053 5.963) 10.841 15.468 ( 0.000 -2.961 -11.734) 12.102 19.823 ( -0.000 -0.166 0.005) 0.166 20.268 ( 0.000 -3.826 -2.946) 4.829 38.927 ( 0.000 0.669 -3.053) 3.126 62.461 ( -0.000 11.380 13.433) 17.605 ======================= Grid point 320 (137/228) ======================= q-point: (-0.20 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 630 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.342 ( -0.000 -33.044 -16.160) 36.784 1.539 ( -0.000 -46.255 -13.990) 48.325 3.661 ( 0.000 -3.768 -88.547) 88.627 8.242 ( -0.000 3.958 15.698) 16.189 8.399 ( -0.000 -11.594 16.346) 20.040 9.189 ( -0.000 -4.723 4.775) 6.716 12.402 ( 0.000 -2.855 -7.880) 8.382 12.548 ( -0.000 -15.524 -3.035) 15.818 15.144 ( 0.000 3.905 0.581) 3.948 15.152 ( 0.000 3.053 0.295) 3.067 16.404 ( -0.000 23.639 13.975) 27.461 19.853 ( 0.000 0.162 -0.049) 0.169 19.958 ( -0.000 -8.761 5.879) 10.551 38.923 ( 0.000 3.291 -0.540) 3.335 65.822 ( 0.000 50.723 -26.396) 57.180 ======================= Grid point 322 (138/228) ======================= q-point: ( 0.30 -0.13 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.801 ( 4.742 18.626 5.953) 20.121 5.479 ( -3.905 25.603 2.056) 25.981 6.588 ( 13.046 -26.931 0.809) 29.935 7.197 ( 11.458 26.571 18.776) 34.494 9.749 ( 0.313 -19.205 -21.537) 28.858 10.865 ( -1.527 -12.166 -4.820) 13.175 11.484 ( -4.138 13.001 14.249) 19.727 13.282 ( -29.021 -2.966 0.184) 29.172 13.310 ( -30.810 7.051 1.260) 31.632 14.603 ( 29.146 -9.020 5.949) 31.084 15.659 ( 22.998 -2.746 -9.545) 25.052 19.841 ( 1.936 0.005 0.036) 1.937 20.199 ( -0.136 -3.240 -1.488) 3.568 38.936 ( -0.078 0.227 -2.655) 2.666 62.720 ( -4.976 19.524 5.301) 20.834 ======================= Grid point 323 (139/228) ======================= q-point: (-0.70 -0.13 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.244 ( 11.788 9.428 -3.114) 15.412 5.769 ( 1.356 4.630 -9.508) 10.662 6.507 ( 15.677 -8.889 16.865) 24.683 7.838 ( 12.850 13.430 15.958) 24.497 9.336 ( 4.243 -25.593 -22.627) 34.424 10.439 ( -2.784 -22.020 1.314) 22.235 11.783 ( -8.238 24.919 6.619) 27.067 12.512 ( -29.326 -4.872 0.947) 29.743 12.964 ( -34.513 15.128 -0.272) 37.684 14.963 ( 26.234 -10.212 7.771) 29.204 16.113 ( 26.737 -3.703 -7.625) 28.049 19.892 ( 3.027 -0.011 0.124) 3.030 20.131 ( -0.701 -2.835 -0.520) 2.966 38.933 ( -0.167 -0.196 -2.438) 2.452 63.004 ( -11.380 25.091 -0.461) 27.555 ======================= Grid point 326 (140/228) ======================= q-point: (-0.70 -0.13 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.591 ( 21.605 -8.521 -7.766) 24.488 5.769 ( 6.145 -8.851 -20.187) 22.883 6.751 ( 5.254 8.220 29.494) 31.066 8.203 ( 11.110 0.106 12.324) 16.593 8.989 ( 12.542 -25.309 -22.100) 35.864 9.996 ( -0.630 -17.683 2.332) 17.847 11.957 ( -18.361 5.473 -1.260) 19.200 12.109 ( -15.624 22.634 6.097) 28.171 12.621 ( -33.390 18.907 0.153) 38.372 15.210 ( 22.172 -13.361 9.010) 27.410 16.483 ( 21.974 -8.272 -6.652) 24.403 19.950 ( 2.984 -0.190 0.176) 2.995 20.064 ( -0.849 -2.356 0.243) 2.517 38.925 ( -0.106 -0.305 -2.326) 2.349 63.227 ( -18.351 26.724 -3.762) 32.636 ======================= Grid point 327 (141/228) ======================= q-point: (-0.70 -0.13 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 630 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.723 ( 24.596 -24.596 -8.616) 35.835 5.736 ( 4.317 -4.317 -23.444) 24.226 6.901 ( -5.064 5.064 32.879) 33.650 8.305 ( 8.203 -8.203 10.314) 15.523 8.862 ( 20.839 -20.839 -21.635) 36.560 9.803 ( 7.610 -7.610 2.569) 11.065 11.796 ( -10.739 10.739 -0.955) 15.217 12.243 ( -19.602 19.602 5.254) 28.215 12.447 ( -27.857 27.857 0.168) 39.396 15.297 ( 17.630 -17.630 9.449) 26.663 16.621 ( 15.032 -15.032 -6.363) 22.191 19.992 ( 1.527 -1.527 -0.450) 2.205 20.018 ( 0.646 -0.646 1.207) 1.513 38.920 ( 0.118 -0.118 -2.286) 2.292 63.311 ( -24.117 24.117 -4.815) 34.444 ======================= Grid point 329 (142/228) ======================= q-point: (-0.20 -0.13 0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.221 ( 15.238 24.122 -16.353) 32.886 4.632 ( 27.241 8.907 -27.361) 39.624 7.658 ( 15.495 17.339 -7.407) 24.405 8.447 ( -7.265 13.423 6.172) 16.463 9.545 ( 9.575 3.988 20.055) 22.579 10.217 ( 11.615 0.960 3.396) 12.139 11.521 ( -3.804 -14.098 -3.551) 15.028 11.685 ( -19.720 -14.625 -10.751) 26.802 11.973 ( -21.249 -29.641 -0.426) 36.473 16.165 ( 4.224 11.878 -10.573) 16.454 16.631 ( 10.320 17.165 18.619) 27.346 19.972 ( 1.164 1.622 -0.793) 2.148 20.254 ( -2.420 -0.728 6.568) 7.037 38.871 ( 0.782 0.591 2.197) 2.406 62.233 ( -6.623 -10.204 -17.274) 21.128 ======================= Grid point 332 (143/228) ======================= q-point: (-0.20 -0.13 0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.967 ( 11.896 23.553 -11.578) 28.815 5.356 ( 24.949 11.809 -14.467) 31.165 7.671 ( -14.913 -6.863 11.545) 20.069 8.852 ( 8.474 17.220 -17.197) 25.770 9.787 ( 3.425 7.788 19.292) 21.085 10.384 ( 8.364 -4.872 2.230) 9.933 10.971 ( -20.821 -17.289 -0.969) 27.080 11.222 ( -1.642 -9.931 -1.964) 10.256 11.246 ( -6.100 -15.045 -5.569) 17.163 16.443 ( 2.320 9.366 -14.650) 17.542 17.105 ( 6.641 13.468 18.353) 23.714 20.021 ( 1.038 1.070 -0.993) 1.791 20.177 ( -2.854 -1.480 3.629) 4.848 38.890 ( 0.313 0.309 1.776) 1.830 61.985 ( -1.386 -7.610 -7.158) 10.539 ======================= Grid point 333 (144/228) ======================= q-point: (-0.20 -0.13 0.63) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.491 ( 5.588 9.375 -12.948) 16.935 6.043 ( 12.251 18.050 7.631) 23.111 7.123 ( -14.229 -13.576 -0.208) 19.667 9.206 ( 1.115 8.140 -19.328) 21.002 9.989 ( 0.531 8.763 18.237) 20.240 10.356 ( -2.341 -7.419 0.830) 7.824 10.400 ( -1.123 -11.314 0.496) 11.380 10.998 ( 0.032 -5.670 -4.129) 7.014 11.101 ( 2.360 -4.415 -0.108) 5.007 16.602 ( -1.221 5.502 -17.154) 18.056 17.384 ( 0.276 7.347 19.227) 20.584 20.050 ( 0.552 0.238 -1.176) 1.321 20.106 ( -1.593 -0.643 1.443) 2.243 38.897 ( 0.008 0.126 1.548) 1.553 61.871 ( 2.398 -5.215 -2.100) 6.112 ======================= Grid point 347 (145/228) ======================= q-point: ( 0.14 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 403 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.964 ( 0.000 31.043 -0.000) 31.043 3.511 ( 0.000 40.188 -0.000) 40.188 4.599 ( 0.000 49.374 -0.000) 49.374 7.925 ( -0.000 -18.198 0.000) 18.198 9.869 ( 0.000 18.394 -0.000) 18.394 10.029 ( 0.000 17.849 -0.000) 17.849 12.366 ( -0.000 -20.834 0.000) 20.834 12.695 ( 0.000 12.444 -0.000) 12.444 14.640 ( -0.000 -12.716 0.000) 12.716 14.666 ( -0.000 -11.973 0.000) 11.973 15.652 ( 0.000 0.064 -0.000) 0.064 19.834 ( -0.000 -0.358 0.000) 0.358 20.523 ( -0.000 -6.169 0.000) 6.169 38.948 ( 0.000 0.157 -0.000) 0.157 61.943 ( 0.000 4.186 -0.000) 4.186 ======================= Grid point 348 (146/228) ======================= q-point: (-0.36 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 630 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.085 ( -0.000 -40.269 -10.104) 41.517 3.382 ( -0.000 -28.971 -11.013) 30.993 5.676 ( 0.000 -23.178 -69.451) 73.217 7.632 ( -0.000 11.133 16.120) 19.591 8.680 ( -0.000 -16.996 23.550) 29.043 9.456 ( -0.000 -13.926 5.429) 14.947 12.756 ( 0.000 -7.598 -6.921) 10.278 13.073 ( 0.000 -3.768 -3.108) 4.885 14.838 ( 0.000 10.787 0.826) 10.819 14.878 ( -0.000 13.770 10.101) 17.078 15.185 ( -0.000 13.881 9.831) 17.010 19.842 ( 0.000 0.380 -0.020) 0.380 20.065 ( -0.000 -3.517 5.238) 6.309 38.831 ( 0.000 1.635 -2.033) 2.609 64.638 ( 0.000 39.669 -30.860) 50.259 ======================= Grid point 349 (147/228) ======================= q-point: (-0.36 -0.14 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.165 ( -0.886 -34.265 -13.728) 36.923 3.124 ( 33.452 -38.615 -8.390) 51.774 5.409 ( 4.242 -10.094 -75.063) 75.857 7.916 ( 10.087 7.438 17.454) 21.487 8.302 ( -3.571 -16.883 19.820) 26.280 9.260 ( 3.360 -8.838 5.536) 10.956 12.470 ( -9.898 -1.637 -6.678) 12.052 13.103 ( 14.470 -12.206 -3.960) 19.340 14.745 ( -16.597 13.010 0.375) 21.091 15.263 ( 7.741 3.067 4.344) 9.391 15.503 ( -6.381 17.496 17.630) 25.645 19.861 ( 0.993 0.152 -0.176) 1.020 19.997 ( 1.443 -4.128 4.953) 6.607 38.865 ( -1.308 2.572 -2.036) 3.532 65.243 ( -18.877 37.012 -26.004) 49.015 ======================= Grid point 350 (148/228) ======================= q-point: ( 0.14 -0.14 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.640 ( 7.005 30.741 -0.000) 31.529 4.110 ( -12.094 38.798 -0.000) 40.639 5.764 ( 23.996 38.521 -0.000) 45.384 7.646 ( 12.168 -22.730 0.000) 25.782 10.128 ( -1.814 9.498 -0.000) 9.669 10.388 ( -1.897 20.697 -0.000) 20.784 11.888 ( -4.286 -23.041 0.000) 23.436 12.733 ( -20.919 12.973 -0.000) 24.615 13.817 ( -31.076 -16.355 -0.000) 35.117 14.926 ( 24.703 -9.241 0.000) 26.375 15.836 ( 18.052 -0.232 0.000) 18.054 19.843 ( 1.512 -0.133 0.000) 1.518 20.413 ( 0.875 -6.065 0.000) 6.128 38.952 ( -0.063 0.348 -0.000) 0.354 62.047 ( -2.569 9.032 -0.000) 9.390 ======================= Grid point 351 (149/228) ======================= q-point: ( 0.14 -0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 694 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.430 ( 14.846 27.986 -0.000) 31.680 4.644 ( -7.968 36.119 -0.000) 36.988 6.902 ( 25.843 26.518 -0.000) 37.028 7.481 ( 19.395 -27.069 0.000) 33.301 10.162 ( -1.339 -2.709 0.000) 3.022 10.754 ( -4.111 22.305 -0.000) 22.681 11.330 ( -6.074 -22.732 0.000) 23.530 12.448 ( -30.397 11.064 -0.000) 32.348 12.863 ( -33.666 -14.477 -0.000) 36.646 15.239 ( 23.284 -7.359 0.000) 24.419 16.278 ( 25.142 0.271 0.000) 25.144 19.886 ( 2.597 0.244 0.000) 2.608 20.313 ( 0.577 -5.759 0.000) 5.788 38.957 ( -0.164 0.267 -0.000) 0.313 62.189 ( -6.240 14.052 -0.000) 15.375 ======================= Grid point 354 (150/228) ======================= q-point: ( 0.14 -0.14 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.300 ( 23.253 22.239 0.000) 32.176 5.192 ( -4.426 31.283 -0.000) 31.594 7.284 ( 16.701 -30.751 0.000) 34.993 7.779 ( 21.906 14.790 0.000) 26.432 10.008 ( 3.102 -12.990 0.000) 13.355 10.780 ( -5.652 -21.785 0.000) 22.506 11.078 ( -8.053 22.424 -0.000) 23.826 12.024 ( -29.596 -5.833 -0.000) 30.165 12.043 ( -31.123 10.493 -0.000) 32.844 15.527 ( 20.328 -7.316 0.000) 21.604 16.765 ( 24.594 -1.545 0.000) 24.642 19.946 ( 2.677 0.378 0.000) 2.703 20.208 ( -0.356 -5.143 0.000) 5.156 38.955 ( -0.246 0.000 -0.000) 0.246 62.340 ( -10.675 17.896 -0.000) 20.838 ======================= Grid point 355 (151/228) ======================= q-point: ( 0.14 -0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 694 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.172 ( 30.810 11.153 0.000) 32.766 5.643 ( -5.941 23.582 -0.000) 24.319 6.898 ( 4.834 -29.632 0.000) 30.024 8.321 ( 15.301 3.170 0.000) 15.626 9.854 ( 11.811 -16.355 0.000) 20.174 10.282 ( -3.335 -18.202 0.000) 18.505 11.302 ( -14.301 22.733 -0.000) 26.857 11.521 ( -19.818 3.672 -0.000) 20.155 11.693 ( -25.992 12.047 -0.000) 28.648 15.729 ( 16.470 -9.177 0.000) 18.854 17.135 ( 20.476 -6.643 0.000) 21.527 19.998 ( 1.905 0.218 0.000) 1.918 20.108 ( -0.671 -3.690 0.000) 3.751 38.949 ( -0.175 -0.147 -0.000) 0.229 62.457 ( -15.099 19.470 -0.000) 24.638 ======================= Grid point 358 (152/228) ======================= q-point: ( 0.14 0.86 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.727 ( 21.433 -21.433 0.000) 30.311 5.825 ( -13.599 13.599 -0.000) 19.231 6.511 ( 5.983 -5.983 0.000) 8.461 8.500 ( 7.037 -7.037 0.000) 9.952 9.826 ( 17.713 -17.713 0.000) 25.051 10.042 ( 5.638 -5.638 0.000) 7.973 11.368 ( -10.971 10.971 -0.000) 15.516 11.399 ( -24.583 24.583 -0.000) 34.766 11.538 ( -13.671 13.671 -0.000) 19.333 15.802 ( 12.479 -12.479 0.000) 17.648 17.275 ( 13.882 -13.882 0.000) 19.632 20.024 ( 0.266 -0.266 0.000) 0.376 20.056 ( 1.469 -1.469 0.000) 2.078 38.945 ( 0.033 -0.033 0.000) 0.046 62.501 ( -18.383 18.383 -0.000) 25.997 ======================= Grid point 362 (153/228) ======================= q-point: ( 0.64 -0.14 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 602 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.715 ( 0.000 23.890 0.000) 23.890 5.727 ( 0.000 4.476 -0.000) 4.476 7.394 ( 0.000 0.504 -0.000) 0.504 8.941 ( 0.000 19.337 0.000) 19.337 9.183 ( 0.000 13.616 -0.000) 13.616 10.646 ( 0.000 -5.312 0.000) 5.312 11.086 ( -0.000 -19.405 -0.000) 19.405 11.520 ( -0.000 -20.023 -0.000) 20.023 11.614 ( 0.000 -23.038 0.000) 23.038 16.460 ( 0.000 17.093 -0.000) 17.093 16.541 ( 0.000 18.792 0.000) 18.792 20.024 ( 0.000 2.468 -0.000) 2.468 20.112 ( 0.000 -0.927 0.000) 0.927 38.869 ( 0.000 0.364 -0.000) 0.364 62.261 ( 0.000 -12.251 -0.000) 12.251 ======================= Grid point 366 (154/228) ======================= q-point: ( 0.64 -0.14 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.188 ( -2.853 26.383 10.196) 28.428 5.598 ( -19.786 3.961 11.087) 23.024 7.440 ( 10.130 -7.518 -13.073) 18.167 9.202 ( -10.562 19.443 17.708) 28.340 9.401 ( -3.918 9.022 -18.616) 21.055 10.335 ( -9.697 -4.108 -2.788) 10.894 10.978 ( 19.974 -20.495 -0.139) 28.618 11.239 ( 3.143 -10.812 -0.104) 11.260 11.348 ( 8.469 -13.904 4.214) 16.816 16.685 ( -6.418 12.282 -10.515) 17.395 16.802 ( -4.663 11.707 8.243) 15.058 20.042 ( -1.227 1.111 1.127) 2.003 20.112 ( 1.237 -0.693 -2.927) 3.253 38.872 ( -0.344 0.388 0.056) 0.522 62.105 ( 6.274 -10.175 4.963) 12.944 ======================= Grid point 379 (155/228) ======================= q-point: (-0.51 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 630 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.119 ( 0.000 -0.487 -7.812) 7.827 4.784 ( -0.000 -35.373 -10.429) 36.878 6.784 ( -0.000 16.979 13.893) 21.939 7.974 ( 0.000 -33.956 -45.249) 56.573 8.394 ( -0.000 6.831 32.223) 32.939 10.094 ( -0.000 -22.098 3.483) 22.371 12.602 ( 0.000 26.312 2.574) 26.438 13.237 ( -0.000 -11.136 -4.497) 12.010 14.157 ( -0.000 -3.146 20.301) 20.543 14.298 ( 0.000 15.157 1.528) 15.234 15.086 ( 0.000 -0.335 -9.117) 9.124 19.828 ( 0.000 0.307 0.005) 0.307 20.105 ( -0.000 -1.952 1.001) 2.193 38.871 ( 0.000 -0.388 -3.262) 3.285 63.707 ( 0.000 29.697 -11.479) 31.838 ======================= Grid point 380 (156/228) ======================= q-point: (-0.51 -0.15 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.746 ( -7.250 -27.333 -9.352) 29.785 4.458 ( 23.712 -22.929 -10.830) 34.717 7.149 ( 5.915 10.461 11.398) 16.563 7.417 ( 6.415 -24.734 -45.556) 52.232 8.398 ( -0.972 -5.685 26.550) 27.169 9.692 ( 0.541 -18.414 4.043) 18.860 12.702 ( -19.449 -2.658 -3.339) 19.911 13.155 ( -1.680 17.889 -0.739) 17.983 14.142 ( -18.459 11.980 3.538) 22.289 14.432 ( 8.098 1.265 19.889) 21.512 15.392 ( 21.078 -0.087 -5.686) 21.831 19.851 ( 1.633 0.310 0.016) 1.663 20.059 ( -0.226 -2.545 1.747) 3.095 38.867 ( -0.171 0.171 -3.436) 3.444 64.250 ( -9.831 34.130 -15.279) 38.665 ======================= Grid point 383 (157/228) ======================= q-point: (-0.51 -0.15 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.171 ( 12.609 -30.744 -11.592) 35.193 4.513 ( 26.303 -24.067 -11.243) 37.383 7.054 ( 10.482 -18.007 -47.647) 52.004 7.620 ( 9.138 9.247 15.958) 20.583 8.166 ( -0.989 -13.406 18.922) 23.211 9.440 ( 4.591 -11.526 4.807) 13.306 12.344 ( -12.757 2.267 -4.027) 13.569 13.409 ( -5.700 12.908 -3.235) 14.476 14.005 ( -24.434 19.898 0.058) 31.512 14.615 ( 9.095 -3.100 26.546) 28.232 15.694 ( 14.656 -6.377 -4.386) 16.575 19.894 ( 1.978 -0.075 -0.263) 1.997 20.005 ( 0.390 -2.582 2.547) 3.648 38.869 ( -0.561 0.680 -3.358) 3.472 64.595 ( -21.772 31.351 -16.177) 41.456 ======================= Grid point 406 (158/228) ======================= q-point: (-0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.963 ( 0.000 0.000 -21.836) 21.836 0.963 ( 0.000 0.000 -21.836) 21.836 3.630 ( 0.000 0.000 -89.505) 89.505 8.281 ( -0.000 -0.000 15.881) 15.881 8.281 ( -0.000 -0.000 15.881) 15.881 9.144 ( -0.000 -0.000 4.917) 4.917 12.374 ( 0.000 0.000 -8.056) 8.056 12.374 ( 0.000 0.000 -8.056) 8.056 15.182 ( -0.000 -0.000 0.567) 0.567 15.182 ( -0.000 -0.000 0.567) 0.567 16.664 ( -0.000 -0.000 21.755) 21.755 19.854 ( 0.000 0.000 -0.052) 0.052 19.854 ( 0.000 0.000 -0.052) 0.052 38.961 ( 0.000 0.000 -0.261) 0.261 66.389 ( 0.000 0.000 -1.014) 1.014 ======================= Grid point 407 (159/228) ======================= q-point: ( 0.33 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 630 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.759 ( 0.000 19.050 7.061) 20.316 5.521 ( 0.000 23.907 -0.621) 23.915 6.453 ( -0.000 -27.375 0.667) 27.383 7.080 ( -0.000 29.222 21.202) 36.103 9.747 ( 0.000 -19.763 -21.848) 29.460 10.880 ( -0.000 -11.951 -5.347) 13.092 11.525 ( -0.000 12.791 14.958) 19.682 13.591 ( 0.000 14.166 -0.691) 14.183 13.829 ( -0.000 -11.166 0.597) 11.182 14.115 ( -0.000 -7.097 7.674) 10.453 15.396 ( 0.000 -4.211 -9.998) 10.849 19.821 ( -0.000 -0.002 0.005) 0.005 20.200 ( -0.000 -3.056 -1.434) 3.376 38.937 ( 0.000 0.253 -2.720) 2.732 62.770 ( 0.000 20.086 5.514) 20.829 ======================= Grid point 408 (160/228) ======================= q-point: (-0.67 -0.17 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.102 ( 3.376 11.337 -1.047) 11.875 5.689 ( 6.037 -14.529 -13.190) 20.531 6.273 ( 7.157 5.620 16.286) 18.656 7.639 ( 7.137 18.316 20.102) 28.116 9.282 ( 1.519 -27.523 -24.165) 36.658 10.481 ( -1.505 -22.690 0.676) 22.750 11.908 ( -4.415 26.146 7.882) 27.663 13.098 ( -29.884 -8.741 0.857) 31.148 13.601 ( -28.724 15.416 -0.509) 32.603 14.423 ( 28.253 -9.468 7.756) 30.790 15.599 ( 24.170 -3.259 -7.583) 25.541 19.842 ( 1.889 0.107 0.032) 1.892 20.142 ( -0.398 -2.618 -0.512) 2.697 38.936 ( -0.118 -0.162 -2.605) 2.613 63.179 ( -6.272 27.211 -0.358) 27.927 ======================= Grid point 411 (161/228) ======================= q-point: (-0.67 -0.17 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.276 ( 10.132 -7.801 -5.868) 14.070 5.537 ( 16.937 -19.722 -15.858) 30.451 6.646 ( 4.754 15.585 22.119) 27.473 8.014 ( 7.911 4.330 15.928) 18.304 8.804 ( 6.533 -27.554 -25.271) 37.954 10.016 ( -1.210 -20.632 1.971) 20.761 12.273 ( -12.449 20.762 1.800) 24.275 12.471 ( -22.448 4.812 4.401) 23.375 13.283 ( -33.637 17.373 -0.606) 37.864 14.739 ( 25.655 -12.751 9.003) 30.030 16.024 ( 24.741 -5.283 -5.864) 25.969 19.892 ( 2.845 0.023 0.093) 2.846 20.081 ( -0.782 -2.485 0.138) 2.609 38.928 ( -0.195 -0.295 -2.536) 2.561 63.551 ( -14.353 30.445 -4.090) 33.906 ======================= Grid point 412 (162/228) ======================= q-point: (-0.67 -0.17 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.248 ( 21.855 -24.317 -7.663) 33.581 5.557 ( 14.930 -12.710 -18.965) 27.279 6.965 ( -1.157 11.052 27.831) 29.967 8.136 ( 8.196 -6.416 10.883) 15.060 8.514 ( 14.199 -21.989 -25.643) 36.643 9.694 ( 3.734 -13.017 2.602) 13.790 12.046 ( -14.881 5.507 -1.465) 15.934 12.603 ( -17.222 25.615 6.171) 31.477 13.031 ( -31.023 22.852 0.036) 38.531 14.912 ( 21.534 -16.961 9.792) 29.108 16.294 ( 18.326 -11.061 -5.128) 22.011 19.947 ( 2.706 -0.186 -0.061) 2.713 20.020 ( -0.472 -2.223 0.757) 2.395 38.920 ( -0.112 -0.120 -2.474) 2.480 63.775 ( -22.661 28.733 -5.784) 37.048 ======================= Grid point 417 (163/228) ======================= q-point: (-0.17 -0.17 0.52) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 637 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.683 ( 19.549 19.549 -16.255) 32.071 4.884 ( 19.296 19.296 -20.443) 34.097 7.836 ( -0.208 -0.208 7.334) 7.339 8.665 ( 10.064 10.064 -8.518) 16.587 9.669 ( 7.582 7.582 18.920) 21.747 10.263 ( 4.013 4.013 3.087) 6.460 11.307 ( -7.904 -7.904 -3.351) 11.669 11.423 ( -13.177 -13.177 -9.142) 20.757 11.432 ( -23.885 -23.885 0.769) 33.787 16.351 ( 7.094 7.094 -12.673) 16.163 16.919 ( 12.220 12.220 18.367) 25.220 19.999 ( 1.222 1.222 -0.862) 1.931 20.226 ( -2.059 -2.059 5.325) 6.069 38.882 ( 0.521 0.521 1.961) 2.095 62.065 ( -6.646 -6.646 -12.154) 15.364 ======================= Grid point 418 (164/228) ======================= q-point: (-0.17 -0.17 0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 639 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.323 ( 12.287 12.287 -16.354) 23.862 5.682 ( 20.756 20.756 -2.446) 29.455 7.443 ( -15.598 -15.598 9.722) 24.106 9.109 ( 9.008 9.008 -19.221) 23.059 9.923 ( 5.583 5.583 17.921) 19.583 10.320 ( -0.891 -0.891 1.401) 1.884 10.638 ( -15.603 -15.603 1.718) 22.132 11.053 ( -5.834 -5.834 -5.614) 9.980 11.102 ( -2.734 -2.734 -1.002) 3.994 16.574 ( 4.091 4.091 -16.228) 17.229 17.309 ( 7.272 7.272 19.066) 21.663 20.038 ( 0.707 0.707 -1.012) 1.423 20.142 ( -1.946 -1.946 2.459) 3.690 38.895 ( 0.181 0.181 1.613) 1.633 61.878 ( -3.060 -3.060 -4.502) 6.245 ======================= Grid point 421 (165/228) ======================= q-point: (-0.17 -0.17 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 346 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.575 ( 0.000 0.000 -16.327) 16.327 6.288 ( -0.000 -0.000 17.988) 17.988 6.932 ( 0.000 0.000 -6.939) 6.939 9.287 ( 0.000 0.000 -19.681) 19.681 10.096 ( 0.000 0.000 19.985) 19.985 10.264 ( -0.000 -0.000 -0.391) 0.391 10.280 ( 0.000 0.000 0.391) 0.391 10.944 ( 0.000 0.000 -4.448) 4.448 11.060 ( -0.000 -0.000 0.210) 0.210 16.656 ( 0.000 0.000 -17.588) 17.588 17.457 ( 0.000 0.000 19.770) 19.770 20.052 ( 0.000 0.000 -1.088) 1.088 20.099 ( 0.000 0.000 1.137) 1.137 38.898 ( 0.000 0.000 1.494) 1.494 61.819 ( 0.000 0.000 -1.958) 1.958 ======================= Grid point 435 (166/228) ======================= q-point: (-0.32 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 630 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.308 ( -0.000 -38.376 -11.233) 39.986 2.655 ( -0.000 -43.415 -9.297) 44.399 5.372 ( 0.000 -8.919 -76.529) 77.047 7.813 ( -0.000 7.377 16.669) 18.229 8.338 ( -0.000 -16.798 20.119) 26.210 9.227 ( -0.000 -9.494 5.671) 11.059 12.632 ( 0.000 -5.094 -7.559) 9.115 12.889 ( -0.000 -12.966 -2.584) 13.221 15.019 ( 0.000 7.621 0.671) 7.651 15.066 ( 0.000 5.999 0.712) 6.042 15.583 ( -0.000 23.907 20.985) 31.811 19.849 ( 0.000 0.305 -0.033) 0.307 19.983 ( -0.000 -4.664 4.166) 6.253 38.879 ( 0.000 3.099 -1.956) 3.664 65.436 ( 0.000 40.298 -23.294) 46.546 ======================= Grid point 436 (167/228) ======================= q-point: ( 0.18 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.573 ( 0.000 30.944 -0.000) 30.944 4.262 ( 0.000 36.518 -0.000) 36.518 5.496 ( 0.000 42.288 -0.000) 42.288 7.523 ( -0.000 -22.892 0.000) 22.892 10.146 ( 0.000 9.026 -0.000) 9.026 10.408 ( 0.000 20.830 -0.000) 20.830 11.930 ( -0.000 -23.445 0.000) 23.445 12.962 ( 0.000 14.755 -0.000) 14.755 14.377 ( -0.000 -14.013 0.000) 14.013 14.429 ( -0.000 -11.902 0.000) 11.902 15.637 ( -0.000 -1.687 0.000) 1.687 19.827 ( -0.000 -0.292 0.000) 0.292 20.404 ( -0.000 -5.844 0.000) 5.844 38.953 ( 0.000 0.362 -0.000) 0.362 62.073 ( 0.000 9.455 -0.000) 9.455 ======================= Grid point 437 (168/228) ======================= q-point: ( 0.18 -0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.223 ( 6.614 28.446 -0.000) 29.204 4.827 ( -9.372 34.402 -0.000) 35.656 6.453 ( 18.590 31.978 -0.000) 36.989 7.157 ( 12.477 -27.308 0.000) 30.023 10.185 ( -0.863 -4.190 0.000) 4.278 10.818 ( -2.329 23.252 -0.000) 23.368 11.425 ( -3.400 -24.084 0.000) 24.323 13.003 ( -24.082 14.556 -0.000) 28.139 13.519 ( -33.161 -13.866 -0.000) 35.943 14.738 ( 27.691 -9.803 0.000) 29.375 15.812 ( 20.549 -2.147 0.000) 20.660 19.841 ( 1.778 -0.067 0.000) 1.779 20.303 ( 0.408 -5.117 0.000) 5.133 38.959 ( -0.103 0.333 -0.000) 0.348 62.287 ( -3.533 15.654 -0.000) 16.048 ======================= Grid point 438 (169/228) ======================= q-point: (-0.32 -0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 630 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.650 ( 14.852 -14.852 -15.433) 26.063 2.343 ( 38.625 -38.625 -9.249) 55.401 5.296 ( 2.653 -2.653 -78.113) 78.203 8.021 ( 2.815 -2.815 18.219) 18.649 8.031 ( 3.805 -3.805 17.290) 18.108 9.130 ( 4.430 -4.430 5.668) 8.448 12.478 ( -2.761 2.761 -7.518) 8.472 12.835 ( 13.633 -13.633 -4.852) 19.881 14.972 ( -10.112 10.112 0.465) 14.308 15.243 ( 3.525 -3.525 0.497) 5.010 15.851 ( -14.562 14.562 24.200) 31.776 19.860 ( 0.271 -0.271 -0.171) 0.420 19.923 ( 2.921 -2.921 2.933) 5.067 38.916 ( -2.254 2.254 -1.537) 3.539 65.870 ( -24.708 24.708 -15.147) 38.085 ======================= Grid point 440 (170/228) ======================= q-point: ( 0.18 -0.18 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.930 ( 14.369 22.478 -0.000) 26.678 5.310 ( -7.286 31.827 -0.000) 32.651 6.915 ( 19.498 -30.476 0.000) 36.179 7.358 ( 20.386 20.078 0.000) 28.613 9.972 ( 0.850 -16.214 0.000) 16.236 10.881 ( -4.542 -23.169 0.000) 23.610 11.211 ( -5.595 24.362 -0.000) 24.996 12.635 ( -32.472 -8.930 -0.000) 33.678 12.686 ( -33.571 13.222 -0.000) 36.081 15.080 ( 25.267 -8.890 0.000) 26.786 16.257 ( 26.839 -2.358 0.000) 26.943 19.889 ( 2.901 0.117 0.000) 2.904 20.213 ( -0.152 -4.479 0.000) 4.482 38.960 ( -0.238 0.058 -0.000) 0.245 62.532 ( -8.560 20.942 -0.000) 22.624 ======================= Grid point 441 (171/228) ======================= q-point: ( 0.18 -0.18 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.636 ( 23.340 10.905 0.000) 25.762 5.763 ( -6.347 26.980 -0.000) 27.717 6.684 ( 16.268 -29.523 0.000) 33.708 8.001 ( 16.890 7.811 0.000) 18.609 9.664 ( 7.342 -21.226 0.000) 22.460 10.356 ( -3.942 -21.056 0.000) 21.422 11.535 ( -10.178 24.290 -0.000) 26.336 11.965 ( -25.352 -0.704 -0.000) 25.361 12.288 ( -33.486 14.700 -0.000) 36.571 15.356 ( 21.617 -10.234 0.000) 23.917 16.694 ( 24.439 -5.618 0.000) 25.076 19.950 ( 2.898 0.022 0.000) 2.898 20.123 ( -0.800 -3.613 0.000) 3.700 38.953 ( -0.264 -0.185 -0.000) 0.322 62.750 ( -14.427 23.811 -0.000) 27.841 ======================= Grid point 444 (172/228) ======================= q-point: (-0.82 -0.18 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.189 ( 29.188 -10.681 0.000) 31.081 6.062 ( -10.714 19.223 -0.000) 22.007 6.423 ( 7.179 -17.826 0.000) 19.217 8.318 ( 11.206 -3.305 0.000) 11.683 9.482 ( 16.354 -20.815 0.000) 26.471 9.977 ( 1.455 -12.849 0.000) 12.931 11.628 ( -15.722 7.192 -0.000) 17.289 11.764 ( -14.007 23.632 -0.000) 27.471 11.986 ( -30.300 18.486 -0.000) 35.494 15.510 ( 17.395 -13.329 0.000) 21.915 16.954 ( 18.741 -11.720 0.000) 22.104 19.999 ( 2.182 0.028 0.000) 2.182 20.049 ( -0.453 -2.534 0.000) 2.575 38.946 ( -0.087 -0.152 0.000) 0.175 62.880 ( -19.884 23.396 -0.000) 30.705 ======================= Grid point 452 (173/228) ======================= q-point: ( 0.68 -0.18 -0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 602 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.214 ( 0.000 26.158 -0.000) 26.158 5.816 ( 0.000 4.477 0.000) 4.477 7.320 ( 0.000 -7.457 -0.000) 7.457 9.310 ( -0.000 17.171 0.000) 17.171 9.434 ( 0.000 11.567 -0.000) 11.567 10.512 ( 0.000 -8.275 0.000) 8.275 10.702 ( -0.000 -18.592 0.000) 18.592 11.221 ( -0.000 -11.122 -0.000) 11.122 11.252 ( 0.000 -13.645 0.000) 13.645 16.749 ( 0.000 12.286 -0.000) 12.286 16.847 ( 0.000 12.501 0.000) 12.501 20.059 ( 0.000 1.187 -0.000) 1.187 20.094 ( 0.000 -0.835 0.000) 0.835 38.876 ( 0.000 0.316 -0.000) 0.316 62.043 ( 0.000 -9.730 -0.000) 9.730 ======================= Grid point 454 (174/228) ======================= q-point: ( 0.68 -0.18 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 630 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.659 ( -10.824 10.824 -4.653) 15.999 5.670 ( -12.356 12.356 19.143) 25.919 7.256 ( 10.042 -10.042 -10.477) 17.648 9.499 ( -10.065 10.065 21.108) 25.459 9.547 ( -5.818 5.818 -20.618) 22.199 10.288 ( -0.182 0.182 -1.869) 1.887 10.616 ( 15.788 -15.788 -0.741) 22.339 11.095 ( 4.103 -4.103 -1.551) 6.006 11.150 ( 6.811 -6.811 4.017) 10.436 16.870 ( -6.505 6.505 -6.108) 11.042 16.973 ( -5.808 5.808 5.041) 9.637 20.060 ( -0.780 0.780 1.200) 1.630 20.096 ( 0.913 -0.913 -2.230) 2.577 38.878 ( -0.228 0.228 0.020) 0.323 61.949 ( 5.597 -5.597 2.532) 8.310 ======================= Grid point 467 (175/228) ======================= q-point: (-0.48 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 646 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.990 ( 0.000 -13.836 -8.436) 16.205 4.048 ( -0.000 -39.259 -9.133) 40.307 7.093 ( -0.000 14.320 13.854) 19.924 7.352 ( 0.000 -28.195 -51.347) 58.579 8.409 ( -0.000 -4.867 27.244) 27.675 9.687 ( -0.000 -19.094 3.977) 19.503 13.037 ( -0.000 -9.232 -5.052) 10.524 13.041 ( 0.000 15.308 -1.822) 15.416 14.170 ( -0.000 7.103 25.791) 26.752 14.581 ( 0.000 13.572 1.006) 13.610 15.097 ( 0.000 1.496 -5.769) 5.959 19.834 ( 0.000 0.387 -0.000) 0.387 20.061 ( -0.000 -2.630 1.613) 3.085 38.869 ( 0.000 0.294 -3.484) 3.496 64.348 ( 0.000 35.335 -15.244) 38.483 ======================= Grid point 470 (176/228) ======================= q-point: (-0.48 -0.19 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.095 ( -5.054 -36.547 -9.525) 38.104 3.956 ( 28.650 -30.420 -7.732) 42.497 6.934 ( 2.691 -16.142 -54.104) 56.525 7.429 ( 8.464 10.134 13.136) 18.625 8.208 ( -2.203 -12.781 21.329) 24.963 9.377 ( 2.015 -13.735 4.713) 14.660 12.629 ( -15.965 -3.471 -4.393) 16.919 13.341 ( 11.274 -1.284 -4.619) 12.251 14.404 ( -12.178 17.033 11.953) 24.110 14.596 ( -9.712 13.711 16.159) 23.311 15.387 ( 16.392 -0.600 -2.966) 16.669 19.858 ( 1.477 0.329 -0.027) 1.513 20.002 ( 0.006 -3.153 1.929) 3.696 38.880 ( -0.504 1.219 -3.302) 3.556 64.936 ( -12.419 35.129 -15.223) 40.249 ======================= Grid point 471 (177/228) ======================= q-point: (-0.48 -0.19 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 639 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.636 ( 21.821 -21.821 -11.318) 32.869 3.939 ( 33.625 -33.625 -7.206) 48.096 6.806 ( 7.747 -7.747 -56.116) 57.176 7.739 ( 0.339 -0.339 18.326) 18.332 7.930 ( 6.751 -6.751 14.844) 17.650 9.258 ( 7.213 -7.213 5.141) 11.423 12.425 ( -6.125 6.125 -4.812) 9.910 13.438 ( 8.592 -8.592 -5.144) 13.195 14.391 ( -19.008 19.008 0.163) 26.881 14.705 ( -10.876 10.876 28.865) 32.708 15.549 ( 8.469 -8.469 -2.443) 12.224 19.886 ( 0.805 -0.805 -0.389) 1.203 19.960 ( 1.806 -1.806 2.381) 3.491 38.889 ( -1.251 1.251 -3.091) 3.561 65.169 ( -26.302 26.302 -14.374) 39.878 ======================= Grid point 495 (178/228) ======================= q-point: (-0.63 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 630 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.077 ( 0.000 12.867 -0.253) 12.870 5.612 ( -0.000 -23.961 -11.972) 26.785 6.211 ( -0.000 12.026 13.056) 17.751 7.568 ( -0.000 20.380 22.028) 30.010 9.268 ( 0.000 -28.108 -24.653) 37.387 10.496 ( -0.000 -22.890 0.418) 22.894 11.952 ( 0.000 26.595 8.339) 27.872 13.534 ( -0.000 -11.924 -2.860) 12.262 13.957 ( 0.000 16.135 1.901) 16.246 13.982 ( -0.000 -6.886 9.398) 11.651 15.311 ( 0.000 -4.276 -8.032) 9.099 19.823 ( 0.000 0.168 0.005) 0.168 20.146 ( -0.000 -2.537 -0.512) 2.588 38.937 ( 0.000 -0.145 -2.665) 2.669 63.242 ( 0.000 27.952 -0.306) 27.954 ======================= Grid point 498 (179/228) ======================= q-point: (-0.63 -0.20 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.194 ( -0.930 -3.849 -4.494) 5.990 5.172 ( 17.920 -29.949 -9.776) 36.244 6.575 ( 2.470 17.932 12.939) 22.250 7.899 ( 3.774 8.001 19.502) 21.415 8.719 ( 2.520 -28.684 -27.067) 39.518 10.037 ( -0.832 -22.131 1.594) 22.203 12.452 ( -6.053 28.410 4.861) 29.451 12.951 ( -25.223 -5.776 1.547) 25.922 13.897 ( -26.380 14.299 -1.382) 30.037 14.232 ( 23.909 -9.644 10.144) 27.705 15.537 ( 23.793 -2.933 -5.553) 24.607 19.845 ( 1.747 0.228 0.029) 1.762 20.093 ( -0.463 -2.525 0.053) 2.568 38.931 ( -0.152 -0.247 -2.675) 2.691 63.772 ( -7.884 32.950 -4.164) 34.135 ======================= Grid point 499 (180/228) ======================= q-point: (-0.63 -0.20 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.927 ( 9.906 -26.271 -6.352) 28.786 5.156 ( 25.047 -19.910 -11.757) 34.088 6.951 ( 2.176 14.406 17.886) 23.069 8.007 ( 4.851 -4.808 13.429) 15.065 8.309 ( 7.076 -21.741 -28.155) 36.269 9.647 ( 1.378 -16.828 2.347) 17.047 12.376 ( -18.734 0.401 -2.122) 18.858 12.905 ( -13.295 28.412 6.869) 32.112 13.637 ( -30.362 18.706 -0.616) 35.667 14.466 ( 23.571 -14.885 10.828) 29.906 15.908 ( 20.994 -6.612 -4.178) 22.404 19.893 ( 2.604 0.152 0.038) 2.608 20.031 ( -0.601 -2.647 0.490) 2.759 38.924 ( -0.274 -0.020 -2.597) 2.612 64.175 ( -17.702 32.716 -6.074) 37.690 ======================= Grid point 502 (181/228) ======================= q-point: (-0.63 -0.20 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 630 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.743 ( 25.037 -25.037 -7.166) 36.125 5.223 ( 22.319 -22.319 -12.732) 34.035 7.136 ( -5.942 5.942 21.678) 23.250 7.985 ( 7.921 -7.921 9.298) 14.559 8.163 ( 13.615 -13.615 -28.833) 34.671 9.487 ( 8.301 -8.301 2.900) 12.093 12.187 ( -9.100 9.100 -1.845) 13.001 13.075 ( -21.908 21.908 5.531) 31.473 13.507 ( -25.530 25.530 0.064) 36.104 14.553 ( 19.421 -19.421 11.293) 29.697 16.053 ( 13.551 -13.551 -3.791) 19.535 19.936 ( 1.293 -1.293 -0.360) 1.863 19.983 ( 1.118 -1.118 1.073) 1.911 38.921 ( -0.233 0.233 -2.537) 2.558 64.326 ( -27.003 27.003 -6.580) 38.751 ======================= Grid point 523 (182/228) ======================= q-point: ( 0.21 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 403 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.160 ( 0.000 28.708 -0.000) 28.708 4.937 ( 0.000 32.395 -0.000) 32.395 6.253 ( 0.000 35.168 -0.000) 35.168 7.029 ( -0.000 -27.561 0.000) 27.561 10.193 ( -0.000 -4.644 0.000) 4.644 10.842 ( 0.000 23.485 -0.000) 23.485 11.459 ( -0.000 -24.545 0.000) 24.545 13.268 ( 0.000 16.415 -0.000) 16.415 14.098 ( -0.000 -14.342 0.000) 14.342 14.213 ( -0.000 -9.946 0.000) 9.946 15.584 ( -0.000 -3.717 0.000) 3.717 19.823 ( -0.000 -0.166 0.000) 0.166 20.299 ( -0.000 -4.844 0.000) 4.844 38.960 ( 0.000 0.357 -0.000) 0.357 62.322 ( 0.000 16.203 -0.000) 16.203 ======================= Grid point 524 (183/228) ======================= q-point: (-0.29 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 630 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.637 ( -0.000 -28.122 -13.917) 31.377 1.797 ( -0.000 -40.219 -12.375) 42.080 5.274 ( 0.000 -2.274 -78.751) 78.784 7.921 ( -0.000 3.668 16.982) 17.373 8.063 ( -0.000 -10.417 17.907) 20.716 9.086 ( -0.000 -4.841 5.750) 7.516 12.557 ( 0.000 -2.549 -7.949) 8.348 12.643 ( -0.000 -10.474 -5.880) 12.012 15.132 ( 0.000 3.941 0.598) 3.986 15.146 ( 0.000 2.569 0.375) 2.596 16.002 ( -0.000 16.678 26.101) 30.975 19.853 ( 0.000 0.169 -0.042) 0.175 19.896 ( -0.000 -3.787 1.571) 4.100 38.940 ( 0.000 2.698 -1.163) 2.938 66.125 ( 0.000 27.410 -9.027) 28.858 ======================= Grid point 526 (184/228) ======================= q-point: ( 0.21 -0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.735 ( 5.944 23.405 -0.000) 24.148 5.454 ( -6.632 29.753 -0.000) 30.483 6.581 ( 13.145 -31.376 0.000) 34.018 7.015 ( 13.615 25.414 -0.000) 28.831 9.965 ( 0.062 -17.816 0.000) 17.816 10.952 ( -2.542 -24.228 0.000) 24.361 11.295 ( -2.949 25.502 -0.000) 25.672 13.278 ( -32.849 -10.870 -0.000) 34.601 13.299 ( -26.847 15.514 -0.000) 31.007 14.546 ( 28.992 -9.856 0.000) 30.621 15.754 ( 22.721 -3.698 0.000) 23.020 19.840 ( 1.902 0.010 0.000) 1.902 20.215 ( -0.081 -3.896 0.000) 3.897 38.964 ( -0.148 0.111 -0.000) 0.185 62.664 ( -4.751 22.903 -0.000) 23.391 ======================= Grid point 527 (185/228) ======================= q-point: ( 0.21 -0.21 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 694 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.276 ( 13.253 11.785 0.000) 17.735 5.887 ( -6.106 27.110 -0.000) 27.789 6.307 ( 20.769 -30.888 0.000) 37.222 7.683 ( 14.944 12.965 0.000) 19.784 9.563 ( 3.295 -24.495 0.000) 24.716 10.429 ( -3.278 -22.877 0.000) 23.110 11.707 ( -7.310 26.384 -0.000) 27.378 12.501 ( -29.109 -5.085 -0.000) 29.550 12.966 ( -34.919 15.437 -0.000) 38.179 14.888 ( 26.034 -10.798 0.000) 28.184 16.188 ( 26.894 -4.576 0.000) 27.280 19.890 ( 2.959 0.003 0.000) 2.959 20.138 ( -0.688 -3.275 0.000) 3.347 38.959 ( -0.277 -0.182 -0.000) 0.331 63.005 ( -11.313 27.309 -0.000) 29.559 ======================= Grid point 530 (186/228) ======================= q-point: (-0.79 -0.21 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.670 ( 22.693 -8.591 0.000) 24.265 6.175 ( 18.118 -21.777 0.000) 28.328 6.244 ( -7.917 22.183 -0.000) 23.554 8.082 ( 12.338 0.537 0.000) 12.350 9.213 ( 10.803 -23.884 0.000) 26.214 9.973 ( -0.811 -17.787 0.000) 17.805 11.983 ( -20.557 2.425 -0.000) 20.700 12.025 ( -12.556 25.668 -0.000) 28.574 12.619 ( -33.810 19.085 -0.000) 38.824 15.123 ( 22.071 -13.691 0.000) 25.973 16.549 ( 22.455 -9.053 0.000) 24.211 19.948 ( 2.920 -0.114 0.000) 2.923 20.063 ( -0.881 -2.654 0.000) 2.796 38.949 ( -0.226 -0.233 0.000) 0.324 63.261 ( -18.587 28.031 -0.000) 33.633 ======================= Grid point 532 (187/228) ======================= q-point: ( 0.21 0.79 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 375 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.807 ( 24.985 -24.985 0.000) 35.334 6.145 ( 13.710 -13.710 0.000) 19.388 6.393 ( -14.572 14.572 -0.000) 20.609 8.203 ( 7.957 -7.957 0.000) 11.252 9.083 ( 18.898 -18.898 0.000) 26.725 9.778 ( 7.686 -7.686 0.000) 10.870 11.805 ( -10.978 10.978 -0.000) 15.525 12.182 ( -19.076 19.076 -0.000) 26.977 12.445 ( -27.893 27.893 -0.000) 39.446 15.206 ( 17.722 -17.722 0.000) 25.063 16.684 ( 15.711 -15.711 0.000) 22.218 19.996 ( 1.547 -1.547 0.000) 2.187 20.007 ( 0.638 -0.638 0.000) 0.903 38.944 ( 0.016 -0.016 0.000) 0.023 63.356 ( -24.779 24.779 -0.000) 35.043 ======================= Grid point 540 (188/228) ======================= q-point: ( 0.71 -0.21 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 602 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.690 ( 0.000 20.821 -0.000) 20.821 5.893 ( 0.000 3.005 0.000) 3.005 7.134 ( 0.000 -10.343 -0.000) 10.343 9.583 ( 0.000 10.317 0.000) 10.317 9.619 ( 0.000 6.970 -0.000) 6.970 10.350 ( 0.000 -7.216 0.000) 7.216 10.397 ( -0.000 -11.858 0.000) 11.858 11.068 ( -0.000 -4.789 -0.000) 4.789 11.072 ( 0.000 -5.298 0.000) 5.298 16.934 ( 0.000 6.528 -0.000) 6.528 17.030 ( 0.000 6.222 0.000) 6.222 20.073 ( 0.000 0.312 -0.000) 0.312 20.081 ( -0.000 -0.506 0.000) 0.506 38.881 ( 0.000 0.184 -0.000) 0.184 61.893 ( 0.000 -5.367 -0.000) 5.367 ======================= Grid point 557 (189/228) ======================= q-point: (-0.44 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 630 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.266 ( -0.000 -40.226 -8.380) 41.090 3.548 ( -0.000 -31.251 -6.886) 32.000 6.914 ( 0.000 -16.175 -57.461) 59.694 7.339 ( -0.000 10.798 13.849) 17.561 8.231 ( -0.000 -12.337 21.901) 25.136 9.357 ( -0.000 -14.491 4.654) 15.220 12.878 ( 0.000 -7.016 -5.542) 8.941 13.126 ( -0.000 -5.087 -2.861) 5.837 14.488 ( -0.000 23.288 25.960) 34.875 14.823 ( 0.000 11.007 0.698) 11.029 15.142 ( 0.000 3.079 -1.742) 3.537 19.842 ( 0.000 0.390 -0.009) 0.391 20.003 ( -0.000 -3.292 1.729) 3.718 38.886 ( 0.000 1.452 -3.253) 3.562 65.060 ( 0.000 36.577 -14.666) 39.407 ======================= Grid point 558 (190/228) ======================= q-point: (-0.44 -0.23 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.396 ( 1.427 -33.037 -9.963) 34.536 3.263 ( 33.309 -39.248 -6.061) 51.833 6.719 ( 1.911 -6.386 -59.674) 60.045 7.600 ( 8.088 7.082 14.609) 18.138 7.940 ( -2.700 -13.626 16.938) 21.906 9.154 ( 3.430 -9.025 5.157) 10.946 12.586 ( -10.228 -0.724 -5.231) 11.511 13.180 ( 15.389 -12.328 -3.994) 20.118 14.731 ( -15.482 14.195 2.019) 21.101 14.928 ( -9.378 18.805 24.404) 32.204 15.367 ( 9.713 -1.225 0.227) 9.793 19.863 ( 1.257 0.220 -0.091) 1.279 19.939 ( 0.429 -3.124 1.575) 3.525 38.913 ( -1.016 1.941 -2.641) 3.431 65.584 ( -15.257 29.974 -11.378) 35.507 ======================= Grid point 585 (191/228) ======================= q-point: (-0.60 -0.24 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 630 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.231 ( 0.000 1.931 -4.041) 4.479 4.963 ( -0.000 -37.564 -7.532) 38.312 6.551 ( 0.000 18.012 9.544) 20.384 7.863 ( -0.000 9.469 20.858) 22.907 8.696 ( 0.000 -29.012 -27.603) 40.045 10.045 ( -0.000 -22.583 1.440) 22.628 12.511 ( 0.000 29.960 5.610) 30.481 13.308 ( -0.000 -10.839 -2.684) 11.166 13.838 ( -0.000 -7.723 11.953) 14.231 14.273 ( 0.000 15.781 1.001) 15.813 15.237 ( 0.000 -3.058 -5.962) 6.700 19.827 ( 0.000 0.309 0.005) 0.309 20.098 ( -0.000 -2.530 0.022) 2.531 38.933 ( 0.000 -0.220 -2.723) 2.732 63.850 ( 0.000 33.837 -4.162) 34.092 ======================= Grid point 586 (192/228) ======================= q-point: (-0.60 -0.24 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.887 ( -6.050 -27.119 -5.198) 28.268 4.632 ( 27.002 -25.692 -7.017) 37.927 6.900 ( 2.483 14.905 10.665) 18.495 7.943 ( 1.861 -3.807 13.838) 14.473 8.220 ( 2.487 -20.574 -27.429) 34.378 9.632 ( 0.328 -18.963 2.005) 19.072 12.764 ( -20.131 -2.044 -3.218) 20.488 13.103 ( -6.280 25.532 5.543) 26.871 13.976 ( 17.982 -7.945 10.232) 22.162 14.238 ( -22.727 12.847 2.642) 26.240 15.485 ( 21.475 -2.484 -3.623) 21.920 19.851 ( 1.605 0.332 0.021) 1.639 20.041 ( -0.392 -2.838 0.349) 2.886 38.930 ( -0.229 0.115 -2.650) 2.662 64.447 ( -9.732 35.455 -6.006) 37.253 ======================= Grid point 589 (193/228) ======================= q-point: (-0.60 -0.24 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.344 ( 14.087 -30.892 -6.252) 34.524 4.692 ( 30.823 -28.510 -7.318) 42.619 7.189 ( 0.281 9.675 13.526) 16.632 7.853 ( 5.563 -9.158 4.365) 11.570 7.983 ( 4.869 -12.215 -24.374) 27.695 9.364 ( 4.460 -12.041 2.873) 13.158 12.405 ( -13.157 2.892 -2.255) 13.658 13.423 ( -12.091 21.619 1.339) 24.806 14.004 ( -22.593 18.164 -0.077) 28.989 14.190 ( 14.051 -10.772 16.198) 23.996 15.764 ( 15.888 -8.095 -2.735) 18.040 19.897 ( 2.291 0.141 -0.077) 2.296 19.977 ( -0.177 -2.739 0.668) 2.825 38.929 ( -0.481 0.478 -2.474) 2.565 64.804 ( -21.163 30.852 -6.418) 37.959 ======================= Grid point 612 (194/228) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.331 ( 0.000 0.000 -16.324) 16.324 1.331 ( 0.000 0.000 -16.324) 16.324 5.255 ( 0.000 0.000 -79.220) 79.220 7.957 ( -0.000 -0.000 17.083) 17.083 7.957 ( -0.000 -0.000 17.083) 17.083 9.039 ( -0.000 -0.000 5.800) 5.800 12.533 ( 0.000 0.000 -8.081) 8.081 12.533 ( 0.000 0.000 -8.081) 8.081 15.171 ( -0.000 -0.000 0.577) 0.577 15.171 ( -0.000 -0.000 0.577) 0.577 16.173 ( -0.000 -0.000 28.740) 28.740 19.855 ( 0.000 0.000 -0.046) 0.046 19.855 ( 0.000 0.000 -0.046) 0.046 38.969 ( 0.000 0.000 -0.616) 0.616 66.409 ( 0.000 0.000 -1.003) 1.003 ======================= Grid point 613 (195/228) ======================= q-point: ( 0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.680 ( 0.000 23.995 -0.000) 23.995 5.528 ( 0.000 28.030 -0.000) 28.030 6.446 ( -0.000 -32.033 0.000) 32.033 6.873 ( 0.000 28.172 -0.000) 28.172 9.965 ( -0.000 -18.276 0.000) 18.276 10.977 ( -0.000 -24.619 0.000) 24.619 11.324 ( 0.000 25.875 -0.000) 25.875 13.598 ( 0.000 17.252 -0.000) 17.252 13.822 ( -0.000 -13.791 0.000) 13.791 14.040 ( -0.000 -7.919 0.000) 7.919 15.496 ( -0.000 -5.170 0.000) 5.170 19.821 ( -0.000 -0.002 0.000) 0.002 20.216 ( -0.000 -3.679 0.000) 3.679 38.966 ( 0.000 0.131 -0.000) 0.131 62.711 ( 0.000 23.581 -0.000) 23.581 ======================= Grid point 614 (196/228) ======================= q-point: ( 0.25 -0.25 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.111 ( 4.239 14.177 -0.000) 14.797 5.938 ( 15.157 -33.989 0.000) 37.215 5.990 ( -4.112 25.039 -0.000) 25.374 7.442 ( 9.117 17.927 -0.000) 20.112 9.523 ( 1.086 -26.204 0.000) 26.226 10.480 ( -1.843 -23.919 0.000) 23.990 11.817 ( -3.883 27.982 -0.000) 28.250 13.088 ( -30.322 -8.731 -0.000) 31.554 13.607 ( -28.627 15.910 -0.000) 32.751 14.349 ( 28.631 -10.475 0.000) 30.487 15.674 ( 23.993 -4.283 0.000) 24.373 19.842 ( 1.862 0.108 0.000) 1.865 20.148 ( -0.396 -2.997 0.000) 3.023 38.963 ( -0.179 -0.158 -0.000) 0.239 63.179 ( -6.213 29.594 -0.000) 30.239 ======================= Grid point 617 (197/228) ======================= q-point: (-0.75 -0.25 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.334 ( 11.050 -7.272 0.000) 13.228 5.745 ( 24.583 -25.755 0.000) 35.604 6.369 ( -4.824 22.219 -0.000) 22.737 7.858 ( 10.021 4.806 0.000) 11.113 9.058 ( 5.395 -25.995 0.000) 26.549 9.998 ( -1.493 -20.822 0.000) 20.875 12.245 ( -9.664 28.654 -0.000) 30.240 12.427 ( -24.615 -2.594 -0.000) 24.752 13.288 ( -34.052 17.458 -0.000) 38.267 14.653 ( 25.759 -13.376 0.000) 29.025 16.082 ( 25.038 -6.170 0.000) 25.787 19.891 ( 2.803 0.040 0.000) 2.803 20.080 ( -0.828 -2.721 0.000) 2.845 38.954 ( -0.285 -0.252 -0.000) 0.381 63.588 ( -14.417 31.836 -0.000) 34.949 ======================= Grid point 619 (198/228) ======================= q-point: (-0.75 -0.25 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.323 ( 22.463 -24.520 0.000) 33.253 5.801 ( 22.280 -18.779 0.000) 29.139 6.628 ( -9.332 16.940 -0.000) 19.340 8.030 ( 9.079 -5.438 0.000) 10.583 8.773 ( 12.440 -20.081 0.000) 23.622 9.669 ( 3.642 -13.214 0.000) 13.707 12.061 ( -15.233 5.570 -0.000) 16.220 12.530 ( -16.608 25.622 -0.000) 30.533 13.031 ( -31.200 22.877 -0.000) 38.688 14.819 ( 21.740 -17.372 0.000) 27.828 16.345 ( 18.884 -11.797 0.000) 22.266 19.947 ( 2.796 -0.024 0.000) 2.796 20.014 ( -0.631 -2.444 0.000) 2.524 38.946 ( -0.189 -0.068 -0.000) 0.200 63.828 ( -22.931 29.403 -0.000) 37.287 ======================= Grid point 631 (199/228) ======================= q-point: ( 0.75 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 177 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.924 ( -0.000 -0.000 -19.302) 19.302 5.924 ( -0.000 -0.000 19.302) 19.302 7.005 ( -0.000 -0.000 -0.000) 0.000 9.691 ( -0.000 -0.000 -21.731) 21.731 9.691 ( -0.000 -0.000 21.731) 21.731 10.272 ( 0.000 0.000 -0.451) 0.451 10.272 ( 0.000 0.000 0.451) 0.451 11.023 ( -0.000 -0.000 -3.387) 3.387 11.023 ( 0.000 0.000 3.387) 3.387 16.999 ( -0.000 -0.000 -0.000) 0.000 17.091 ( 0.000 0.000 0.000) 0.000 20.076 ( -0.000 -0.000 -1.287) 1.287 20.076 ( -0.000 -0.000 1.287) 1.287 38.882 ( 0.000 0.000 -0.000) 0.000 61.840 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 647 (200/228) ======================= q-point: (-0.40 -0.26 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 646 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.499 ( -0.000 -37.305 -8.369) 38.232 2.809 ( -0.000 -42.397 -6.617) 42.911 6.705 ( 0.000 -6.119 -60.884) 61.191 7.514 ( -0.000 7.169 13.865) 15.608 7.968 ( -0.000 -13.482 17.404) 22.015 9.121 ( -0.000 -9.674 5.120) 10.945 12.764 ( 0.000 -4.697 -5.908) 7.547 12.947 ( -0.000 -11.084 -3.211) 11.540 14.939 ( -0.000 18.821 17.578) 25.753 15.007 ( 0.000 7.734 0.531) 7.752 15.234 ( -0.000 7.847 8.654) 11.682 19.849 ( 0.000 0.315 -0.018) 0.316 19.936 ( -0.000 -3.359 1.245) 3.582 38.923 ( 0.000 2.238 -2.413) 3.291 65.737 ( 0.000 31.420 -9.906) 32.944 ======================= Grid point 650 (201/228) ======================= q-point: (-0.40 -0.26 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 637 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.898 ( 14.811 -14.811 -10.311) 23.346 2.497 ( 36.583 -36.583 -6.592) 52.154 6.650 ( 1.493 -1.493 -61.644) 61.680 7.692 ( 1.581 -1.581 15.174) 15.338 7.725 ( 3.592 -3.592 14.061) 14.950 9.023 ( 4.463 -4.463 5.213) 8.186 12.608 ( -3.208 3.208 -5.818) 7.378 12.930 ( 12.194 -12.194 -4.653) 17.862 14.964 ( -10.019 10.019 0.335) 14.173 15.186 ( -3.353 3.353 10.785) 11.781 15.386 ( -5.444 5.444 17.247) 18.887 19.863 ( 0.382 -0.382 -0.140) 0.558 19.890 ( 1.562 -1.562 0.902) 2.387 38.949 ( -1.526 1.526 -1.751) 2.778 66.061 ( -17.638 17.638 -6.154) 25.692 ======================= Grid point 675 (202/228) ======================= q-point: (-0.56 -0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 630 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.115 ( -0.000 -14.619 -4.592) 15.323 4.194 ( -0.000 -40.527 -5.671) 40.922 6.873 ( 0.000 14.737 8.436) 16.981 7.926 ( -0.000 -3.581 13.168) 13.646 8.198 ( 0.000 -19.892 -26.393) 33.050 9.629 ( -0.000 -19.634 1.854) 19.722 13.068 ( 0.000 23.146 -1.459) 23.192 13.115 ( -0.000 -8.886 -2.851) 9.332 13.719 ( -0.000 -1.014 19.390) 19.416 14.565 ( 0.000 13.924 0.608) 13.938 15.195 ( 0.000 -1.338 -3.856) 4.082 19.834 ( 0.000 0.392 0.003) 0.392 20.045 ( -0.000 -2.895 0.302) 2.911 38.932 ( 0.000 0.178 -2.662) 2.668 64.544 ( 0.000 36.436 -5.932) 36.915 ======================= Grid point 678 (203/228) ======================= q-point: (-0.56 -0.27 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.237 ( -3.552 -36.538 -5.122) 37.066 4.076 ( 30.364 -32.773 -4.597) 44.913 7.153 ( 2.466 10.937 8.991) 14.372 7.771 ( 2.684 -10.539 -10.449) 15.081 7.943 ( 0.350 -10.224 -9.460) 13.934 9.304 ( 1.815 -14.372 2.591) 14.716 12.698 ( -16.437 -2.998 -2.666) 16.919 13.438 ( 11.425 -0.217 -6.188) 12.995 13.982 ( 0.646 16.285 23.159) 28.319 14.505 ( -22.578 13.440 0.747) 26.286 15.436 ( 17.304 -2.625 -1.974) 17.613 19.858 ( 1.509 0.366 0.002) 1.552 19.982 ( -0.238 -3.114 0.442) 3.154 38.938 ( -0.393 0.738 -2.350) 2.495 65.130 ( -11.675 33.556 -5.870) 36.011 ======================= Grid point 679 (204/228) ======================= q-point: (-0.56 -0.27 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 630 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.802 ( 22.504 -22.504 -5.856) 32.359 4.051 ( 35.855 -35.855 -4.360) 50.894 7.318 ( -3.284 3.284 7.448) 8.777 7.704 ( 6.246 -6.246 8.311) 12.129 7.804 ( 5.619 -5.619 -29.023) 30.091 9.175 ( 7.308 -7.308 3.159) 10.806 12.497 ( -6.591 6.591 -2.602) 9.677 13.543 ( 10.049 -10.049 -6.369) 15.573 14.183 ( -12.455 12.455 23.926) 29.710 14.388 ( -18.958 18.958 0.073) 26.810 15.589 ( 9.905 -9.905 -1.587) 14.098 19.892 ( 0.910 -0.910 -0.224) 1.306 19.932 ( 1.419 -1.419 0.719) 2.132 38.942 ( -0.811 0.811 -2.144) 2.432 65.351 ( -24.305 24.305 -5.506) 34.811 ======================= Grid point 703 (205/228) ======================= q-point: ( 0.29 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 403 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.077 ( 0.000 15.911 -0.000) 15.911 5.779 ( -0.000 -36.049 0.000) 36.049 6.033 ( 0.000 23.616 -0.000) 23.616 7.349 ( 0.000 20.256 -0.000) 20.256 9.513 ( -0.000 -26.713 0.000) 26.713 10.498 ( -0.000 -24.267 0.000) 24.267 11.856 ( 0.000 28.565 -0.000) 28.565 13.564 ( -0.000 -12.541 0.000) 12.541 13.890 ( -0.000 -7.825 0.000) 7.825 13.936 ( 0.000 17.148 -0.000) 17.148 15.391 ( -0.000 -5.311 0.000) 5.311 19.823 ( 0.000 0.168 -0.000) 0.168 20.152 ( -0.000 -2.895 0.000) 2.895 38.965 ( -0.000 -0.145 0.000) 0.145 63.241 ( 0.000 30.390 -0.000) 30.390 ======================= Grid point 706 (206/228) ======================= q-point: (-0.71 -0.29 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.238 ( -0.447 -2.977 0.000) 3.011 5.278 ( 20.960 -32.393 0.000) 38.583 6.435 ( -1.965 20.406 -0.000) 20.501 7.706 ( 5.324 8.877 -0.000) 10.352 8.988 ( 2.022 -27.154 0.000) 27.229 10.024 ( -1.030 -22.385 0.000) 22.409 12.393 ( -5.263 30.906 -0.000) 31.351 12.933 ( -26.479 -7.167 -0.000) 27.432 13.917 ( -28.741 15.761 -0.000) 32.779 14.130 ( 27.102 -12.086 0.000) 29.675 15.593 ( 23.741 -3.955 0.000) 24.068 19.845 ( 1.724 0.231 0.000) 1.739 20.093 ( -0.492 -2.730 0.000) 2.774 38.959 ( -0.200 -0.233 0.000) 0.307 63.809 ( -7.880 34.356 -0.000) 35.249 ======================= Grid point 708 (207/228) ======================= q-point: (-0.71 -0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 694 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.989 ( 10.586 -26.275 0.000) 28.327 5.286 ( 29.304 -23.041 0.000) 37.278 6.755 ( -3.794 17.252 -0.000) 17.664 7.874 ( 6.377 -2.900 0.000) 7.005 8.593 ( 6.318 -20.469 0.000) 21.422 9.625 ( 1.138 -17.110 0.000) 17.148 12.400 ( -19.372 -0.104 -0.000) 19.372 12.822 ( -12.865 30.000 -0.000) 32.642 13.644 ( -30.993 18.729 -0.000) 36.213 14.363 ( 24.564 -16.186 0.000) 29.417 15.949 ( 21.389 -7.415 0.000) 22.638 19.893 ( 2.603 0.188 0.000) 2.609 20.027 ( -0.688 -2.765 0.000) 2.849 38.951 ( -0.313 -0.041 -0.000) 0.315 64.230 ( -17.711 33.267 -0.000) 37.688 ======================= Grid point 712 (208/228) ======================= q-point: ( 0.29 0.71 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.813 ( 25.409 -25.409 0.000) 35.933 5.364 ( 26.684 -26.684 0.000) 37.737 6.901 ( -10.805 10.805 -0.000) 15.280 7.894 ( 7.638 -7.638 0.000) 10.802 8.454 ( 12.352 -12.352 0.000) 17.468 9.458 ( 8.390 -8.390 0.000) 11.866 12.205 ( -9.311 9.311 -0.000) 13.167 13.008 ( -22.630 22.630 -0.000) 32.004 13.507 ( -25.544 25.544 -0.000) 36.125 14.447 ( 20.552 -20.552 0.000) 29.065 16.090 ( 14.159 -14.159 0.000) 20.024 19.939 ( 1.321 -1.321 0.000) 1.868 19.974 ( 1.055 -1.055 0.000) 1.492 38.947 ( -0.221 0.221 -0.000) 0.313 64.387 ( -27.110 27.110 -0.000) 38.340 ======================= Grid point 739 (209/228) ======================= q-point: (-0.37 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 630 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.861 ( -0.000 -25.958 -9.259) 27.560 1.998 ( -0.000 -36.727 -8.293) 37.652 6.639 ( 0.000 -1.408 -62.259) 62.275 7.619 ( -0.000 3.568 13.878) 14.330 7.743 ( -0.000 -8.701 14.694) 17.078 8.979 ( -0.000 -4.845 5.176) 7.090 12.695 ( 0.000 -2.350 -6.129) 6.564 12.752 ( 0.000 -7.774 -5.144) 9.322 15.122 ( 0.000 3.986 0.453) 4.012 15.132 ( 0.000 3.558 1.832) 4.002 15.471 ( -0.000 12.353 26.984) 29.677 19.854 ( 0.000 0.176 -0.025) 0.177 19.879 ( -0.000 -2.246 0.412) 2.283 38.965 ( 0.000 1.745 -1.322) 2.189 66.239 ( 0.000 18.594 -3.671) 18.953 ======================= Grid point 767 (210/228) ======================= q-point: (-0.52 -0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 630 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.394 ( -0.000 -40.846 -4.712) 41.117 3.651 ( -0.000 -32.254 -3.708) 32.467 7.124 ( -0.000 10.987 7.997) 13.589 7.746 ( 0.000 -10.846 -15.729) 19.105 7.942 ( -0.000 -9.470 -4.454) 10.465 9.287 ( -0.000 -15.145 2.434) 15.339 12.962 ( -0.000 -6.728 -3.039) 7.382 13.197 ( 0.000 -6.930 -4.760) 8.408 14.001 ( -0.000 26.404 22.485) 34.680 14.812 ( 0.000 11.202 0.395) 11.209 15.182 ( 0.000 -0.061 -1.829) 1.830 19.842 ( 0.000 0.397 -0.001) 0.397 19.985 ( -0.000 -3.204 0.380) 3.226 38.942 ( 0.000 0.851 -2.288) 2.442 65.246 ( 0.000 34.536 -5.589) 34.986 ======================= Grid point 768 (211/228) ======================= q-point: (-0.52 -0.31 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 1176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.540 ( 2.902 -32.843 -5.025) 33.352 3.353 ( 33.462 -39.844 -3.293) 52.135 7.326 ( 1.581 6.677 6.289) 9.308 7.609 ( 2.985 -6.200 -6.956) 9.784 7.759 ( 0.161 -8.125 -15.945) 17.896 9.073 ( 3.302 -9.260 3.057) 10.296 12.664 ( -10.481 -0.216 -2.873) 10.870 13.254 ( 16.339 -13.056 -3.479) 21.202 14.429 ( -9.816 23.433 20.226) 32.474 14.751 ( -17.443 11.581 0.596) 20.946 15.376 ( 11.730 -3.623 -0.640) 12.293 19.864 ( 1.404 0.281 -0.029) 1.432 19.923 ( 0.015 -2.825 0.373) 2.849 38.957 ( -0.637 1.137 -1.769) 2.197 65.726 ( -13.469 26.557 -4.228) 30.076 ======================= Grid point 795 (212/228) ======================= q-point: (-0.68 -0.32 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.271 ( 0.000 2.998 -0.000) 2.998 5.041 ( -0.000 -39.274 0.000) 39.274 6.453 ( 0.000 19.294 -0.000) 19.294 7.654 ( 0.000 10.677 -0.000) 10.677 8.970 ( -0.000 -27.520 0.000) 27.520 10.035 ( -0.000 -22.861 0.000) 22.861 12.445 ( 0.000 31.736 -0.000) 31.736 13.335 ( -0.000 -10.810 0.000) 10.810 13.722 ( -0.000 -9.615 0.000) 9.615 14.263 ( 0.000 16.070 -0.000) 16.070 15.297 ( -0.000 -4.127 0.000) 4.127 19.827 ( 0.000 0.310 -0.000) 0.310 20.098 ( -0.000 -2.725 0.000) 2.725 38.961 ( -0.000 -0.218 0.000) 0.218 63.887 ( 0.000 35.241 -0.000) 35.241 ======================= Grid point 797 (213/228) ======================= q-point: (-0.68 -0.32 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.938 ( -5.651 -27.099 0.000) 27.682 4.704 ( 28.808 -27.211 0.000) 39.628 6.790 ( -0.286 15.954 -0.000) 15.957 7.788 ( 2.531 -0.243 0.000) 2.543 8.510 ( 2.475 -20.669 0.000) 20.817 9.615 ( 0.136 -19.250 0.000) 19.250 12.809 ( -21.932 -5.408 -0.000) 22.589 13.020 ( -7.081 32.828 -0.000) 33.583 13.874 ( 24.825 -14.024 0.000) 28.512 14.219 ( -26.818 14.998 -0.000) 30.727 15.521 ( 21.584 -3.404 0.000) 21.850 19.850 ( 1.590 0.338 0.000) 1.626 20.038 ( -0.435 -2.931 0.000) 2.963 38.957 ( -0.240 0.025 -0.000) 0.241 64.502 ( -9.666 35.858 -0.000) 37.138 ======================= Grid point 801 (214/228) ======================= q-point: (-0.68 -0.32 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.405 ( 14.642 -31.040 0.000) 34.320 4.768 ( 33.153 -30.768 0.000) 45.231 7.043 ( -3.596 12.005 -0.000) 12.532 7.766 ( 4.762 -7.406 0.000) 8.805 8.279 ( 6.050 -11.649 0.000) 13.126 9.336 ( 4.306 -12.326 0.000) 13.057 12.427 ( -13.392 3.005 -0.000) 13.725 13.398 ( -16.873 28.127 -0.000) 32.800 14.015 ( -25.922 19.106 -0.000) 32.202 14.024 ( 22.380 -18.355 0.000) 28.945 15.792 ( 16.348 -8.749 0.000) 18.542 19.897 ( 2.381 0.220 0.000) 2.391 19.972 ( -0.339 -2.808 0.000) 2.828 38.954 ( -0.416 0.343 -0.000) 0.539 64.863 ( -20.928 30.660 -0.000) 37.122 ======================= Grid point 830 (215/228) ======================= q-point: (-0.33 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.585 ( 0.000 0.000 -10.115) 10.115 1.585 ( 0.000 0.000 -10.115) 10.115 6.628 ( 0.000 0.000 -62.702) 62.702 7.654 ( -0.000 -0.000 13.883) 13.883 7.654 ( -0.000 -0.000 13.883) 13.883 8.932 ( -0.000 -0.000 5.133) 5.133 12.672 ( 0.000 0.000 -6.203) 6.203 12.672 ( 0.000 0.000 -6.203) 6.203 15.161 ( -0.000 -0.000 0.431) 0.431 15.161 ( -0.000 -0.000 0.431) 0.431 15.601 ( -0.000 -0.000 29.601) 29.601 19.856 ( 0.000 0.000 -0.028) 0.028 19.856 ( 0.000 0.000 -0.028) 0.028 38.983 ( 0.000 0.000 -0.801) 0.801 66.426 ( 0.000 0.000 -0.722) 0.722 ======================= Grid point 859 (216/228) ======================= q-point: (-0.49 -0.35 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 630 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.621 ( -0.000 -37.254 -4.289) 37.500 2.905 ( -0.000 -42.016 -3.313) 42.147 7.303 ( -0.000 7.262 7.785) 10.646 7.583 ( 0.000 -6.070 -15.926) 17.043 7.762 ( 0.000 -8.610 -9.406) 12.752 9.042 ( -0.000 -9.944 2.938) 10.368 12.852 ( 0.000 -4.499 -3.187) 5.513 13.005 ( -0.000 -10.494 -2.682) 10.832 14.529 ( -0.000 25.013 19.370) 31.637 14.999 ( 0.000 7.831 0.284) 7.837 15.186 ( 0.000 0.279 0.132) 0.309 19.849 ( 0.000 0.322 -0.006) 0.322 19.923 ( -0.000 -2.958 0.278) 2.971 38.964 ( 0.000 1.275 -1.601) 2.047 65.860 ( 0.000 27.383 -3.639) 27.624 ======================= Grid point 862 (217/228) ======================= q-point: (-0.49 -0.35 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 630 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.044 ( 15.165 -15.165 -4.892) 21.997 2.591 ( 35.697 -35.697 -3.224) 50.586 7.409 ( -1.585 1.585 2.693) 3.504 7.512 ( 3.413 -3.413 7.768) 9.146 7.654 ( 2.587 -2.587 -30.016) 30.238 8.940 ( 4.393 -4.393 3.120) 6.952 12.695 ( -3.479 3.479 -3.122) 5.827 13.004 ( 11.687 -11.687 -2.951) 16.790 14.802 ( -13.337 13.337 19.356) 27.026 14.959 ( -9.953 9.953 0.165) 14.077 15.289 ( 5.392 -5.392 0.606) 7.649 19.865 ( 0.464 -0.464 -0.077) 0.661 19.880 ( 1.119 -1.119 0.245) 1.601 38.978 ( -0.871 0.871 -1.153) 1.687 66.137 ( -14.775 14.775 -2.248) 21.015 ======================= Grid point 887 (218/228) ======================= q-point: (-0.64 -0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 403 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.160 ( -0.000 -14.933 0.000) 14.933 4.251 ( -0.000 -41.259 0.000) 41.259 6.789 ( 0.000 15.139 -0.000) 15.139 7.765 ( 0.000 0.957 -0.000) 0.957 8.487 ( -0.000 -20.758 0.000) 20.758 9.614 ( -0.000 -19.910 0.000) 19.910 13.090 ( 0.000 33.835 -0.000) 33.835 13.143 ( -0.000 -8.798 0.000) 8.798 13.512 ( -0.000 -11.768 0.000) 11.768 14.559 ( 0.000 14.072 -0.000) 14.072 15.233 ( -0.000 -2.387 0.000) 2.387 19.834 ( 0.000 0.394 -0.000) 0.394 20.043 ( -0.000 -2.983 0.000) 2.983 38.959 ( 0.000 0.059 -0.000) 0.059 64.598 ( 0.000 36.773 -0.000) 36.773 ======================= Grid point 891 (219/228) ======================= q-point: (-0.64 -0.36 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.287 ( -3.056 -36.642 0.000) 36.770 4.122 ( 31.241 -33.849 0.000) 46.063 7.060 ( 0.858 11.695 -0.000) 11.726 7.715 ( 0.872 -6.573 0.000) 6.630 8.200 ( 2.412 -11.213 0.000) 11.470 9.280 ( 1.620 -14.736 0.000) 14.825 12.725 ( -16.718 -3.095 -0.000) 17.002 13.587 ( 21.752 -15.126 0.000) 26.494 13.655 ( -9.130 31.334 -0.000) 32.638 14.500 ( -22.947 13.578 -0.000) 26.663 15.456 ( 17.579 -3.370 0.000) 17.899 19.858 ( 1.511 0.377 0.000) 1.558 19.979 ( -0.296 -3.122 0.000) 3.136 38.962 ( -0.332 0.489 -0.000) 0.591 65.184 ( -11.428 33.069 -0.000) 34.988 ======================= Grid point 893 (220/228) ======================= q-point: ( 0.36 0.64 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 375 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.858 ( 22.815 -22.815 0.000) 32.265 4.095 ( 36.925 -36.925 0.000) 52.219 7.216 ( -5.354 5.354 -0.000) 7.571 7.623 ( 6.035 -6.035 0.000) 8.535 8.120 ( 5.316 -5.316 0.000) 7.518 9.144 ( 7.336 -7.336 0.000) 10.375 12.522 ( -6.754 6.754 -0.000) 9.552 13.655 ( 19.019 -19.019 0.000) 26.897 13.891 ( -21.475 21.475 -0.000) 30.370 14.388 ( -18.941 18.941 -0.000) 26.787 15.605 ( 10.416 -10.416 0.000) 14.730 19.895 ( 0.949 -0.949 0.000) 1.341 19.926 ( 1.318 -1.318 0.000) 1.864 38.963 ( -0.603 0.603 -0.000) 0.852 65.401 ( -23.697 23.697 -0.000) 33.513 ======================= Grid point 953 (221/228) ======================= q-point: (-0.45 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 630 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.990 ( -0.000 -25.322 -4.343) 25.692 2.113 ( -0.000 -35.165 -3.855) 35.376 7.409 ( -0.000 3.608 7.682) 8.487 7.487 ( -0.000 -3.919 0.411) 3.941 7.634 ( 0.000 -4.033 -28.498) 28.782 8.898 ( -0.000 -4.791 3.055) 5.682 12.786 ( 0.000 -2.251 -3.277) 3.976 12.831 ( -0.000 -6.631 -2.984) 7.271 14.929 ( -0.000 15.235 17.757) 23.397 15.115 ( 0.000 4.025 0.233) 4.032 15.185 ( -0.000 -0.683 2.353) 2.450 19.854 ( 0.000 0.180 -0.010) 0.180 19.875 ( -0.000 -1.836 0.087) 1.838 38.987 ( 0.000 0.969 -0.885) 1.312 66.285 ( 0.000 15.257 -1.364) 15.318 ======================= Grid point 981 (222/228) ======================= q-point: (-0.61 -0.39 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.440 ( -0.000 -41.228 0.000) 41.228 3.687 ( -0.000 -32.713 0.000) 32.713 7.046 ( 0.000 11.166 -0.000) 11.166 7.710 ( -0.000 -5.934 0.000) 5.934 8.177 ( -0.000 -11.106 0.000) 11.106 9.265 ( -0.000 -15.515 0.000) 15.515 12.991 ( -0.000 -6.648 0.000) 6.648 13.270 ( -0.000 -12.612 0.000) 12.612 13.745 ( 0.000 32.372 -0.000) 32.372 14.808 ( 0.000 11.280 -0.000) 11.280 15.201 ( -0.000 -1.022 0.000) 1.022 19.842 ( 0.000 0.400 -0.000) 0.400 19.982 ( -0.000 -3.204 0.000) 3.204 38.965 ( 0.000 0.555 -0.000) 0.555 65.297 ( 0.000 33.925 -0.000) 33.925 ======================= Grid point 983 (223/228) ======================= q-point: (-0.61 -0.39 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.588 ( 3.410 -32.899 0.000) 33.075 3.386 ( 33.669 -40.218 0.000) 52.451 7.248 ( 1.200 7.474 -0.000) 7.570 7.562 ( 0.455 -8.132 0.000) 8.145 8.051 ( 2.080 -4.749 0.000) 5.185 9.043 ( 3.170 -9.436 0.000) 9.954 12.692 ( -10.607 -0.103 -0.000) 10.607 13.294 ( 17.494 -14.452 0.000) 22.692 14.214 ( -11.260 24.999 -0.000) 27.418 14.747 ( -17.350 11.672 -0.000) 20.911 15.383 ( 12.144 -4.208 0.000) 12.853 19.865 ( 1.443 0.301 0.000) 1.474 19.920 ( -0.081 -2.779 0.000) 2.780 38.975 ( -0.475 0.795 -0.000) 0.926 65.765 ( -12.958 25.596 -0.000) 28.689 ======================= Grid point 1046 (224/228) ======================= q-point: (-0.42 -0.42 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.723 ( 0.000 0.000 -4.534) 4.534 1.723 ( 0.000 0.000 -4.534) 4.534 7.444 ( -0.000 -0.000 7.651) 7.651 7.444 ( -0.000 -0.000 7.651) 7.651 7.597 ( 0.000 0.000 -36.550) 36.550 8.852 ( -0.000 -0.000 3.012) 3.012 12.764 ( 0.000 0.000 -3.307) 3.307 12.764 ( 0.000 0.000 -3.307) 3.307 15.104 ( -0.000 -0.000 20.267) 20.267 15.155 ( -0.000 -0.000 0.219) 0.219 15.155 ( -0.000 -0.000 0.219) 0.219 19.856 ( 0.000 0.000 -0.012) 0.012 19.856 ( 0.000 0.000 -0.012) 0.012 38.997 ( 0.000 0.000 -0.574) 0.574 66.437 ( 0.000 0.000 -0.355) 0.355 ======================= Grid point 1075 (225/228) ======================= q-point: (-0.57 -0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 403 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.663 ( -0.000 -37.380 0.000) 37.380 2.936 ( -0.000 -42.010 0.000) 42.010 7.227 ( 0.000 7.351 -0.000) 7.351 7.565 ( -0.000 -8.052 0.000) 8.052 8.031 ( -0.000 -4.564 0.000) 4.564 9.013 ( -0.000 -10.161 0.000) 10.161 12.883 ( -0.000 -4.443 0.000) 4.443 13.035 ( -0.000 -10.944 0.000) 10.944 14.325 ( 0.000 26.055 -0.000) 26.055 14.996 ( 0.000 7.870 -0.000) 7.870 15.187 ( -0.000 -0.582 0.000) 0.582 19.850 ( 0.000 0.324 -0.000) 0.324 19.921 ( -0.000 -2.890 0.000) 2.890 38.980 ( 0.000 0.878 -0.000) 0.878 65.893 ( 0.000 26.274 -0.000) 26.274 ======================= Grid point 1079 (226/228) ======================= q-point: ( 0.43 0.57 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.090 ( 15.357 -15.357 0.000) 21.717 2.622 ( 35.506 -35.506 0.000) 50.213 7.343 ( -1.581 1.581 -0.000) 2.236 7.436 ( 3.340 -3.340 0.000) 4.724 7.991 ( 1.741 -1.741 0.000) 2.462 8.910 ( 4.351 -4.351 0.000) 6.154 12.725 ( -3.568 3.568 -0.000) 5.046 13.035 ( 11.754 -11.754 0.000) 16.623 14.601 ( -13.802 13.802 -0.000) 19.519 14.957 ( -9.930 9.930 -0.000) 14.043 15.286 ( 5.891 -5.891 0.000) 8.331 19.866 ( 0.495 -0.495 0.000) 0.700 19.878 ( 1.021 -1.021 0.000) 1.444 38.989 ( -0.616 0.616 -0.000) 0.871 66.158 ( -14.015 14.015 -0.000) 19.820 ======================= Grid point 1171 (227/228) ======================= q-point: (-0.54 -0.46 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.031 ( -0.000 -25.240 0.000) 25.240 2.149 ( -0.000 -34.750 0.000) 34.750 7.334 ( 0.000 3.647 -0.000) 3.647 7.426 ( -0.000 -5.469 0.000) 5.469 7.975 ( -0.000 -1.607 0.000) 1.607 8.868 ( -0.000 -4.786 0.000) 4.786 12.818 ( -0.000 -2.222 0.000) 2.222 12.861 ( -0.000 -6.437 0.000) 6.437 14.736 ( 0.000 15.413 -0.000) 15.413 15.113 ( 0.000 4.041 -0.000) 4.041 15.171 ( -0.000 -1.117 0.000) 1.117 19.855 ( 0.000 0.181 -0.000) 0.181 19.874 ( -0.000 -1.764 0.000) 1.764 38.996 ( 0.000 0.676 -0.000) 0.676 66.297 ( 0.000 14.394 -0.000) 14.394 ======================= Grid point 1266 (228/228) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 7.39e-05 1.84e-05 1.84e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.766 ( 0.000 -0.000 0.000) 0.000 1.766 ( 0.000 -0.000 0.000) 0.000 7.370 ( -0.000 -0.000 0.000) 0.000 7.370 ( 0.000 0.000 0.000) 0.000 7.960 ( 0.000 -0.000 0.000) 0.000 8.822 ( 0.000 -0.000 0.000) 0.000 12.796 ( -0.000 -0.000 0.000) 0.000 12.796 ( 0.000 0.000 0.000) 0.000 14.897 ( 0.000 0.000 0.000) 0.000 15.153 ( 0.000 -0.000 0.000) 0.000 15.153 ( 0.000 -0.000 0.000) 0.000 19.856 ( 0.000 -0.000 0.000) 0.000 19.856 ( 0.000 0.000 0.000) 0.000 39.003 ( 0.000 0.000 0.000) 0.000 66.440 ( 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 3/35280 10.0 858.555 858.555 941.063 -0.000 -0.000 0.000 3/35280 20.0 1004.923 1004.923 592.803 -0.000 -0.000 0.000 3/35280 30.0 817.798 817.798 611.943 -0.000 -0.000 0.000 3/35280 40.0 648.665 648.665 514.643 -0.000 -0.000 0.000 3/35280 50.0 502.334 502.334 396.660 -0.000 -0.000 0.000 3/35280 60.0 383.767 383.767 300.606 -0.000 -0.000 0.000 3/35280 70.0 295.203 295.203 231.130 -0.000 -0.000 0.000 3/35280 80.0 231.458 231.458 182.206 -0.000 -0.000 0.000 3/35280 90.0 185.756 185.756 147.498 -0.000 -0.000 0.000 3/35280 100.0 152.584 152.584 122.545 -0.000 -0.000 0.000 3/35280 110.0 128.055 128.055 104.838 -0.000 -0.000 0.000 3/35280 120.0 109.565 109.565 93.782 -0.000 -0.000 0.000 3/35280 130.0 95.400 95.400 90.841 -0.000 -0.000 0.000 3/35280 140.0 84.447 84.447 99.722 -0.000 -0.000 0.000 3/35280 150.0 76.002 76.002 126.406 -0.000 -0.000 0.000 3/35280 160.0 69.637 69.637 178.895 -0.000 -0.000 0.000 3/35280 170.0 65.110 65.110 266.705 -0.000 -0.000 0.000 3/35280 180.0 62.306 62.306 400.178 -0.000 -0.000 0.000 3/35280 190.0 61.186 61.186 589.729 -0.000 -0.000 0.000 3/35280 200.0 61.755 61.755 845.143 -0.000 -0.000 0.000 3/35280 210.0 64.035 64.035 1174.993 -0.000 -0.000 0.000 3/35280 220.0 68.051 68.051 1586.223 -0.000 -0.000 0.000 3/35280 230.0 73.815 73.815 2083.894 -0.000 -0.000 -0.000 3/35280 240.0 81.323 81.323 2671.097 -0.000 -0.000 -0.000 3/35280 250.0 90.551 90.551 3348.986 -0.000 -0.000 -0.000 3/35280 260.0 101.452 101.452 4116.915 -0.000 -0.000 -0.000 3/35280 270.0 113.962 113.962 4972.640 -0.000 -0.000 -0.000 3/35280 280.0 127.999 127.999 5912.556 -0.000 -0.000 -0.000 3/35280 290.0 143.465 143.465 6931.955 -0.000 -0.000 -0.000 3/35280 300.0 160.254 160.254 8025.279 -0.000 -0.000 -0.000 3/35280 310.0 178.250 178.250 9186.352 -0.000 -0.000 -0.000 3/35280 320.0 197.336 197.336 10408.603 -0.000 -0.000 -0.000 3/35280 330.0 217.390 217.390 11685.250 -0.000 -0.000 -0.000 3/35280 340.0 238.292 238.292 13009.459 -0.000 -0.000 -0.000 3/35280 350.0 259.924 259.924 14374.481 -0.000 -0.000 -0.000 3/35280 360.0 282.172 282.172 15773.752 -0.000 -0.000 -0.000 3/35280 370.0 304.928 304.928 17200.974 -0.000 -0.000 -0.000 3/35280 380.0 328.089 328.089 18650.182 -0.000 -0.000 -0.000 3/35280 390.0 351.559 351.559 20115.775 -0.000 -0.000 -0.000 3/35280 400.0 375.249 375.249 21592.551 -0.000 -0.000 -0.000 3/35280 410.0 399.077 399.077 23075.713 -0.000 -0.000 -0.000 3/35280 420.0 422.969 422.969 24560.878 -0.000 -0.000 -0.000 3/35280 430.0 446.856 446.856 26044.068 -0.000 -0.000 -0.000 3/35280 440.0 470.678 470.678 27521.700 -0.000 -0.000 -0.000 3/35280 450.0 494.381 494.381 28990.569 -0.000 -0.000 -0.000 3/35280 460.0 517.914 517.914 30447.834 -0.000 -0.000 -0.000 3/35280 470.0 541.237 541.237 31890.987 -0.000 -0.000 -0.000 3/35280 480.0 564.311 564.311 33317.840 -0.000 -0.000 -0.000 3/35280 490.0 587.104 587.104 34726.497 -0.000 -0.000 -0.000 3/35280 500.0 609.588 609.588 36115.333 -0.000 -0.000 -0.000 3/35280 510.0 631.739 631.739 37482.969 -0.000 -0.000 -0.000 3/35280 520.0 653.538 653.538 38828.253 -0.000 -0.000 -0.000 3/35280 530.0 674.967 674.967 40150.238 -0.000 -0.000 -0.000 3/35280 540.0 696.014 696.014 41448.159 -0.000 -0.000 -0.000 3/35280 550.0 716.668 716.668 42721.422 -0.000 -0.000 -0.000 3/35280 560.0 736.921 736.921 43969.579 -0.000 -0.000 -0.000 3/35280 570.0 756.766 756.766 45192.315 -0.000 -0.000 -0.000 3/35280 580.0 776.201 776.201 46389.435 -0.000 -0.000 -0.000 3/35280 590.0 795.222 795.222 47560.846 -0.000 -0.000 -0.000 3/35280 600.0 813.830 813.830 48706.548 -0.000 -0.000 -0.000 3/35280 610.0 832.026 832.026 49826.623 -0.000 -0.000 -0.000 3/35280 620.0 849.811 849.811 50921.223 -0.000 -0.000 -0.000 3/35280 630.0 867.188 867.188 51990.558 -0.000 -0.000 -0.000 3/35280 640.0 884.161 884.161 53034.895 -0.000 -0.000 -0.000 3/35280 650.0 900.736 900.736 54054.542 -0.000 -0.000 -0.000 3/35280 660.0 916.917 916.917 55049.849 -0.000 -0.000 -0.000 3/35280 670.0 932.710 932.710 56021.196 -0.000 -0.000 -0.000 3/35280 680.0 948.122 948.122 56968.988 -0.000 -0.000 -0.000 3/35280 690.0 963.159 963.159 57893.656 -0.000 -0.000 -0.000 3/35280 700.0 977.829 977.829 58795.645 -0.000 -0.000 -0.000 3/35280 710.0 992.139 992.139 59675.415 -0.000 -0.000 -0.000 3/35280 720.0 1006.096 1006.096 60533.437 -0.000 -0.000 -0.000 3/35280 730.0 1019.708 1019.708 61370.188 -0.000 -0.000 -0.000 3/35280 740.0 1032.983 1032.983 62186.150 -0.000 -0.000 -0.000 3/35280 750.0 1045.928 1045.928 62981.809 -0.000 -0.000 -0.000 3/35280 760.0 1058.551 1058.551 63757.649 -0.000 -0.000 -0.000 3/35280 770.0 1070.861 1070.861 64514.155 -0.000 -0.000 -0.000 3/35280 780.0 1082.864 1082.864 65251.807 -0.000 -0.000 -0.000 3/35280 790.0 1094.568 1094.568 65971.083 -0.000 -0.000 -0.000 3/35280 800.0 1105.981 1105.981 66672.455 -0.000 -0.000 -0.000 3/35280 810.0 1117.111 1117.111 67356.388 -0.000 -0.000 -0.000 3/35280 820.0 1127.965 1127.965 68023.341 -0.000 -0.000 -0.000 3/35280 830.0 1138.550 1138.550 68673.766 -0.000 -0.000 -0.000 3/35280 840.0 1148.874 1148.874 69308.105 -0.000 -0.000 -0.000 3/35280 850.0 1158.942 1158.942 69926.794 -0.000 -0.000 -0.000 3/35280 860.0 1168.763 1168.763 70530.257 -0.000 -0.000 -0.000 3/35280 870.0 1178.344 1178.344 71118.912 -0.000 -0.000 -0.000 3/35280 880.0 1187.689 1187.689 71693.165 -0.000 -0.000 -0.000 3/35280 890.0 1196.807 1196.807 72253.413 -0.000 -0.000 -0.000 3/35280 900.0 1205.703 1205.703 72800.046 -0.000 -0.000 -0.000 3/35280 910.0 1214.384 1214.384 73333.440 -0.000 -0.000 -0.000 3/35280 920.0 1222.855 1222.855 73853.965 -0.000 -0.000 -0.000 3/35280 930.0 1231.123 1231.123 74361.979 -0.000 -0.000 -0.000 3/35280 940.0 1239.192 1239.192 74857.832 -0.000 -0.000 -0.000 3/35280 950.0 1247.069 1247.069 75341.864 -0.000 -0.000 -0.000 3/35280 960.0 1254.758 1254.758 75814.404 -0.000 -0.000 -0.000 3/35280 970.0 1262.266 1262.266 76275.776 -0.000 -0.000 -0.000 3/35280 980.0 1269.597 1269.597 76726.290 -0.000 -0.000 -0.000 3/35280 990.0 1276.756 1276.756 77166.251 -0.000 -0.000 -0.000 3/35280 1000.0 1283.748 1283.748 77595.952 -0.000 -0.000 -0.000 3/35280 Thermal conductivity related properties were written into "kappa-m21484.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:25:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|