----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 20:16:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.041543235000000 2.041543235000000 6.473125245000000 b 2.041543235000000 -2.041543235000000 6.473125245000000 c 2.041543235000000 2.041543235000000 -6.473125245000000 Atomic positions (fractional): *1 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 2 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 *3 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 *4 La 0.65806699322046 0.65806699322046 0.00000000000000 138.905 5 La 0.34193300677954 0.34193300677954 0.00000000000000 138.905 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.083086470000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.083086470000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.946250490000001 Atomic positions (fractional): *1 O 0.00000000000000 0.50000000000000 0.25000000000000 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.25000000000000 15.999 > 2 3 O 0.50000000000000 0.00000000000000 0.75000000000000 15.999 > 1 4 O 0.00000000000000 0.50000000000000 0.75000000000000 15.999 > 2 *5 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 3 6 Te 0.50000000000000 0.50000000000000 0.50000000000000 127.600 > 3 *7 La 0.50000000000000 0.50000000000000 0.15806699322046 138.905 > 4 8 La 0.00000000000000 0.00000000000000 0.34193300677954 138.905 > 5 9 La 0.00000000000000 0.00000000000000 0.65806699322046 138.905 > 4 10 La 0.50000000000000 0.50000000000000 0.84193300677954 138.905 > 5 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.249259409999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.249259409999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.946250490000001 Atomic positions (fractional): *1 O 0.00000000000000 0.16666666666667 0.25000000000000 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.25000000000000 15.999 > 1 3 O 0.66666666666667 0.16666666666667 0.25000000000000 15.999 > 1 4 O 0.00000000000000 0.50000000000000 0.25000000000000 15.999 > 1 5 O 0.33333333333333 0.50000000000000 0.25000000000000 15.999 > 1 6 O 0.66666666666667 0.50000000000000 0.25000000000000 15.999 > 1 7 O 0.00000000000000 0.83333333333333 0.25000000000000 15.999 > 1 8 O 0.33333333333333 0.83333333333333 0.25000000000000 15.999 > 1 9 O 0.66666666666667 0.83333333333333 0.25000000000000 15.999 > 1 10 O 0.16666666666667 0.00000000000000 0.25000000000000 15.999 > 2 11 O 0.50000000000000 0.00000000000000 0.25000000000000 15.999 > 2 12 O 0.83333333333333 0.00000000000000 0.25000000000000 15.999 > 2 13 O 0.16666666666667 0.33333333333333 0.25000000000000 15.999 > 2 14 O 0.50000000000000 0.33333333333333 0.25000000000000 15.999 > 2 15 O 0.83333333333333 0.33333333333333 0.25000000000000 15.999 > 2 16 O 0.16666666666667 0.66666666666667 0.25000000000000 15.999 > 2 17 O 0.50000000000000 0.66666666666667 0.25000000000000 15.999 > 2 18 O 0.83333333333333 0.66666666666667 0.25000000000000 15.999 > 2 19 O 0.16666666666667 0.00000000000000 0.75000000000000 15.999 > 1 20 O 0.50000000000000 0.00000000000000 0.75000000000000 15.999 > 1 21 O 0.83333333333333 0.00000000000000 0.75000000000000 15.999 > 1 22 O 0.16666666666667 0.33333333333333 0.75000000000000 15.999 > 1 23 O 0.50000000000000 0.33333333333333 0.75000000000000 15.999 > 1 24 O 0.83333333333333 0.33333333333333 0.75000000000000 15.999 > 1 25 O 0.16666666666667 0.66666666666667 0.75000000000000 15.999 > 1 26 O 0.50000000000000 0.66666666666667 0.75000000000000 15.999 > 1 27 O 0.83333333333333 0.66666666666667 0.75000000000000 15.999 > 1 28 O 0.00000000000000 0.16666666666667 0.75000000000000 15.999 > 2 29 O 0.33333333333333 0.16666666666667 0.75000000000000 15.999 > 2 30 O 0.66666666666667 0.16666666666667 0.75000000000000 15.999 > 2 31 O 0.00000000000000 0.50000000000000 0.75000000000000 15.999 > 2 32 O 0.33333333333333 0.50000000000000 0.75000000000000 15.999 > 2 33 O 0.66666666666667 0.50000000000000 0.75000000000000 15.999 > 2 34 O 0.00000000000000 0.83333333333333 0.75000000000000 15.999 > 2 35 O 0.33333333333333 0.83333333333333 0.75000000000000 15.999 > 2 36 O 0.66666666666667 0.83333333333333 0.75000000000000 15.999 > 2 *37 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 3 38 Te 0.33333333333333 0.00000000000000 0.00000000000000 127.600 > 3 39 Te 0.66666666666667 0.00000000000000 0.00000000000000 127.600 > 3 40 Te 0.00000000000000 0.33333333333333 0.00000000000000 127.600 > 3 41 Te 0.33333333333333 0.33333333333333 0.00000000000000 127.600 > 3 42 Te 0.66666666666667 0.33333333333333 0.00000000000000 127.600 > 3 43 Te 0.00000000000000 0.66666666666667 0.00000000000000 127.600 > 3 44 Te 0.33333333333333 0.66666666666667 0.00000000000000 127.600 > 3 45 Te 0.66666666666667 0.66666666666667 0.00000000000000 127.600 > 3 46 Te 0.16666666666667 0.16666666666667 0.50000000000000 127.600 > 3 47 Te 0.50000000000000 0.16666666666667 0.50000000000000 127.600 > 3 48 Te 0.83333333333333 0.16666666666667 0.50000000000000 127.600 > 3 49 Te 0.16666666666667 0.50000000000000 0.50000000000000 127.600 > 3 50 Te 0.50000000000000 0.50000000000000 0.50000000000000 127.600 > 3 51 Te 0.83333333333333 0.50000000000000 0.50000000000000 127.600 > 3 52 Te 0.16666666666667 0.83333333333333 0.50000000000000 127.600 > 3 53 Te 0.50000000000000 0.83333333333333 0.50000000000000 127.600 > 3 54 Te 0.83333333333333 0.83333333333333 0.50000000000000 127.600 > 3 *55 La 0.16666666666667 0.16666666666667 0.15806699322046 138.905 > 4 56 La 0.50000000000000 0.16666666666667 0.15806699322046 138.905 > 4 57 La 0.83333333333333 0.16666666666667 0.15806699322046 138.905 > 4 58 La 0.16666666666667 0.50000000000000 0.15806699322046 138.905 > 4 59 La 0.50000000000000 0.50000000000000 0.15806699322046 138.905 > 4 60 La 0.83333333333333 0.50000000000000 0.15806699322046 138.905 > 4 61 La 0.16666666666667 0.83333333333333 0.15806699322046 138.905 > 4 62 La 0.50000000000000 0.83333333333333 0.15806699322046 138.905 > 4 63 La 0.83333333333333 0.83333333333333 0.15806699322046 138.905 > 4 64 La 0.00000000000000 0.00000000000000 0.34193300677954 138.905 > 5 65 La 0.33333333333333 0.00000000000000 0.34193300677954 138.905 > 5 66 La 0.66666666666667 0.00000000000000 0.34193300677954 138.905 > 5 67 La 0.00000000000000 0.33333333333333 0.34193300677954 138.905 > 5 68 La 0.33333333333333 0.33333333333333 0.34193300677954 138.905 > 5 69 La 0.66666666666667 0.33333333333333 0.34193300677954 138.905 > 5 70 La 0.00000000000000 0.66666666666667 0.34193300677954 138.905 > 5 71 La 0.33333333333333 0.66666666666667 0.34193300677954 138.905 > 5 72 La 0.66666666666667 0.66666666666667 0.34193300677954 138.905 > 5 73 La 0.00000000000000 0.00000000000000 0.65806699322046 138.905 > 4 74 La 0.33333333333333 0.00000000000000 0.65806699322046 138.905 > 4 75 La 0.66666666666667 0.00000000000000 0.65806699322046 138.905 > 4 76 La 0.00000000000000 0.33333333333333 0.65806699322046 138.905 > 4 77 La 0.33333333333333 0.33333333333333 0.65806699322046 138.905 > 4 78 La 0.66666666666667 0.33333333333333 0.65806699322046 138.905 > 4 79 La 0.00000000000000 0.66666666666667 0.65806699322046 138.905 > 4 80 La 0.33333333333333 0.66666666666667 0.65806699322046 138.905 > 4 81 La 0.66666666666667 0.66666666666667 0.65806699322046 138.905 > 4 82 La 0.16666666666667 0.16666666666667 0.84193300677954 138.905 > 5 83 La 0.50000000000000 0.16666666666667 0.84193300677954 138.905 > 5 84 La 0.83333333333333 0.16666666666667 0.84193300677954 138.905 > 5 85 La 0.16666666666667 0.50000000000000 0.84193300677954 138.905 > 5 86 La 0.50000000000000 0.50000000000000 0.84193300677954 138.905 > 5 87 La 0.83333333333333 0.50000000000000 0.84193300677954 138.905 > 5 88 La 0.16666666666667 0.83333333333333 0.84193300677954 138.905 > 5 89 La 0.50000000000000 0.83333333333333 0.84193300677954 138.905 > 5 90 La 0.83333333333333 0.83333333333333 0.84193300677954 138.905 > 5 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.2622975 0.0000000 0.0000000 0.0000000 8.2622975 0.0000000 0.0000000 0.0000000 6.2085190 -------------------------- Born effective charges -------------------------- 1 O -3.0935865 0.0000000 0.0000000 0.0000000 -3.0935865 0.0000000 0.0000000 0.0000000 -3.1214451 2 O -3.0935865 0.0000000 0.0000000 0.0000000 -3.0935865 0.0000000 0.0000000 0.0000000 -3.1214451 3 Te -3.1194395 0.0000000 0.0000000 0.0000000 -3.1194395 0.0000000 0.0000000 0.0000000 -2.0077273 4 La 4.6533062 0.0000000 0.0000000 0.0000000 4.6533062 0.0000000 0.0000000 0.0000000 4.1253088 5 La 4.6533062 0.0000000 0.0000000 0.0000000 4.6533062 0.0000000 0.0000000 0.0000000 4.1253088 ---------------------------------------------------------------------------- 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): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 48 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 48 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 18 Use standard eigh solver. Tree of FC basis block matrices: - (186, 180), data: False |-- (18, 18), data: True |-- (48, 48), data: True |-- (48, 45), data: True |-- (72, 69), data: True ----- Solver_atoms: 1 -- 90 / 90 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 80 / 80 - Time: 0.085 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.090 --------------------------------- 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): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 48 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 48 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 18 Use standard eigh solver. Tree of FC basis block matrices: - (186, 180), data: False |-- (18, 18), 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 20:16:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:16:22]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.041543235000000 2.041543235000000 6.473125245000000 b 2.041543235000000 -2.041543235000000 6.473125245000000 c 2.041543235000000 2.041543235000000 -6.473125245000000 Atomic positions (fractional): 1 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 2 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 3 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 4 La 0.65806699322046 0.65806699322046 0.00000000000000 138.905 5 La 0.34193300677954 0.34193300677954 0.00000000000000 138.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.249259409999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.249259409999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.946250490000001 Atomic positions (fractional): 1 O 0.00000000000000 0.16666666666667 0.25000000000000 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.25000000000000 15.999 > 1 3 O 0.66666666666667 0.16666666666667 0.25000000000000 15.999 > 1 4 O 0.00000000000000 0.50000000000000 0.25000000000000 15.999 > 1 5 O 0.33333333333333 0.50000000000000 0.25000000000000 15.999 > 1 6 O 0.66666666666667 0.50000000000000 0.25000000000000 15.999 > 1 7 O 0.00000000000000 0.83333333333333 0.25000000000000 15.999 > 1 8 O 0.33333333333333 0.83333333333333 0.25000000000000 15.999 > 1 9 O 0.66666666666667 0.83333333333333 0.25000000000000 15.999 > 1 10 O 0.16666666666667 0.00000000000000 0.25000000000000 15.999 > 10 11 O 0.50000000000000 0.00000000000000 0.25000000000000 15.999 > 10 12 O 0.83333333333333 0.00000000000000 0.25000000000000 15.999 > 10 13 O 0.16666666666667 0.33333333333333 0.25000000000000 15.999 > 10 14 O 0.50000000000000 0.33333333333333 0.25000000000000 15.999 > 10 15 O 0.83333333333333 0.33333333333333 0.25000000000000 15.999 > 10 16 O 0.16666666666667 0.66666666666667 0.25000000000000 15.999 > 10 17 O 0.50000000000000 0.66666666666667 0.25000000000000 15.999 > 10 18 O 0.83333333333333 0.66666666666667 0.25000000000000 15.999 > 10 19 O 0.16666666666667 0.00000000000000 0.75000000000000 15.999 > 1 20 O 0.50000000000000 0.00000000000000 0.75000000000000 15.999 > 1 21 O 0.83333333333333 0.00000000000000 0.75000000000000 15.999 > 1 22 O 0.16666666666667 0.33333333333333 0.75000000000000 15.999 > 1 23 O 0.50000000000000 0.33333333333333 0.75000000000000 15.999 > 1 24 O 0.83333333333333 0.33333333333333 0.75000000000000 15.999 > 1 25 O 0.16666666666667 0.66666666666667 0.75000000000000 15.999 > 1 26 O 0.50000000000000 0.66666666666667 0.75000000000000 15.999 > 1 27 O 0.83333333333333 0.66666666666667 0.75000000000000 15.999 > 1 28 O 0.00000000000000 0.16666666666667 0.75000000000000 15.999 > 10 29 O 0.33333333333333 0.16666666666667 0.75000000000000 15.999 > 10 30 O 0.66666666666667 0.16666666666667 0.75000000000000 15.999 > 10 31 O 0.00000000000000 0.50000000000000 0.75000000000000 15.999 > 10 32 O 0.33333333333333 0.50000000000000 0.75000000000000 15.999 > 10 33 O 0.66666666666667 0.50000000000000 0.75000000000000 15.999 > 10 34 O 0.00000000000000 0.83333333333333 0.75000000000000 15.999 > 10 35 O 0.33333333333333 0.83333333333333 0.75000000000000 15.999 > 10 36 O 0.66666666666667 0.83333333333333 0.75000000000000 15.999 > 10 37 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 37 38 Te 0.33333333333333 0.00000000000000 0.00000000000000 127.600 > 37 39 Te 0.66666666666667 0.00000000000000 0.00000000000000 127.600 > 37 40 Te 0.00000000000000 0.33333333333333 0.00000000000000 127.600 > 37 41 Te 0.33333333333333 0.33333333333333 0.00000000000000 127.600 > 37 42 Te 0.66666666666667 0.33333333333333 0.00000000000000 127.600 > 37 43 Te 0.00000000000000 0.66666666666667 0.00000000000000 127.600 > 37 44 Te 0.33333333333333 0.66666666666667 0.00000000000000 127.600 > 37 45 Te 0.66666666666667 0.66666666666667 0.00000000000000 127.600 > 37 46 Te 0.16666666666667 0.16666666666667 0.50000000000000 127.600 > 37 47 Te 0.50000000000000 0.16666666666667 0.50000000000000 127.600 > 37 48 Te 0.83333333333333 0.16666666666667 0.50000000000000 127.600 > 37 49 Te 0.16666666666667 0.50000000000000 0.50000000000000 127.600 > 37 50 Te 0.50000000000000 0.50000000000000 0.50000000000000 127.600 > 37 51 Te 0.83333333333333 0.50000000000000 0.50000000000000 127.600 > 37 52 Te 0.16666666666667 0.83333333333333 0.50000000000000 127.600 > 37 53 Te 0.50000000000000 0.83333333333333 0.50000000000000 127.600 > 37 54 Te 0.83333333333333 0.83333333333333 0.50000000000000 127.600 > 37 55 La 0.16666666666667 0.16666666666667 0.15806699322046 138.905 > 55 56 La 0.50000000000000 0.16666666666667 0.15806699322046 138.905 > 55 57 La 0.83333333333333 0.16666666666667 0.15806699322046 138.905 > 55 58 La 0.16666666666667 0.50000000000000 0.15806699322046 138.905 > 55 59 La 0.50000000000000 0.50000000000000 0.15806699322046 138.905 > 55 60 La 0.83333333333333 0.50000000000000 0.15806699322046 138.905 > 55 61 La 0.16666666666667 0.83333333333333 0.15806699322046 138.905 > 55 62 La 0.50000000000000 0.83333333333333 0.15806699322046 138.905 > 55 63 La 0.83333333333333 0.83333333333333 0.15806699322046 138.905 > 55 64 La 0.00000000000000 0.00000000000000 0.34193300677954 138.905 > 64 65 La 0.33333333333333 0.00000000000000 0.34193300677954 138.905 > 64 66 La 0.66666666666667 0.00000000000000 0.34193300677954 138.905 > 64 67 La 0.00000000000000 0.33333333333333 0.34193300677954 138.905 > 64 68 La 0.33333333333333 0.33333333333333 0.34193300677954 138.905 > 64 69 La 0.66666666666667 0.33333333333333 0.34193300677954 138.905 > 64 70 La 0.00000000000000 0.66666666666667 0.34193300677954 138.905 > 64 71 La 0.33333333333333 0.66666666666667 0.34193300677954 138.905 > 64 72 La 0.66666666666667 0.66666666666667 0.34193300677954 138.905 > 64 73 La 0.00000000000000 0.00000000000000 0.65806699322046 138.905 > 55 74 La 0.33333333333333 0.00000000000000 0.65806699322046 138.905 > 55 75 La 0.66666666666667 0.00000000000000 0.65806699322046 138.905 > 55 76 La 0.00000000000000 0.33333333333333 0.65806699322046 138.905 > 55 77 La 0.33333333333333 0.33333333333333 0.65806699322046 138.905 > 55 78 La 0.66666666666667 0.33333333333333 0.65806699322046 138.905 > 55 79 La 0.00000000000000 0.66666666666667 0.65806699322046 138.905 > 55 80 La 0.33333333333333 0.66666666666667 0.65806699322046 138.905 > 55 81 La 0.66666666666667 0.66666666666667 0.65806699322046 138.905 > 55 82 La 0.16666666666667 0.16666666666667 0.84193300677954 138.905 > 64 83 La 0.50000000000000 0.16666666666667 0.84193300677954 138.905 > 64 84 La 0.83333333333333 0.16666666666667 0.84193300677954 138.905 > 64 85 La 0.16666666666667 0.50000000000000 0.84193300677954 138.905 > 64 86 La 0.50000000000000 0.50000000000000 0.84193300677954 138.905 > 64 87 La 0.83333333333333 0.50000000000000 0.84193300677954 138.905 > 64 88 La 0.16666666666667 0.83333333333333 0.84193300677954 138.905 > 64 89 La 0.50000000000000 0.83333333333333 0.84193300677954 138.905 > 64 90 La 0.83333333333333 0.83333333333333 0.84193300677954 138.905 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.2622975 0.0000000 0.0000000 0.0000000 8.2622975 0.0000000 0.0000000 0.0000000 6.2085190 -------------------------- Born effective charges -------------------------- 1 O -3.0935865 0.0000000 0.0000000 0.0000000 -3.0935865 0.0000000 0.0000000 0.0000000 -3.1214451 2 O -3.0935865 0.0000000 0.0000000 0.0000000 -3.0935865 0.0000000 0.0000000 0.0000000 -3.1214451 3 Te -3.1194395 0.0000000 0.0000000 0.0000000 -3.1194395 0.0000000 0.0000000 0.0000000 -2.0077273 4 La 4.6533062 0.0000000 0.0000000 0.0000000 4.6533062 0.0000000 0.0000000 0.0000000 4.1253088 5 La 4.6533062 0.0000000 0.0000000 0.0000000 4.6533062 0.0000000 0.0000000 0.0000000 4.1253088 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 55, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xzx) 0.00000000 (xzx) 0.00000000 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 20:16:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:16:26]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.041543235000000 2.041543235000000 6.473125245000000 b 2.041543235000000 -2.041543235000000 6.473125245000000 c 2.041543235000000 2.041543235000000 -6.473125245000000 Atomic positions (fractional): 1 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 2 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 3 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 4 La 0.65806699322046 0.65806699322046 0.00000000000000 138.905 5 La 0.34193300677954 0.34193300677954 0.00000000000000 138.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.249259409999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.249259409999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.946250490000001 Atomic positions (fractional): 1 O 0.00000000000000 0.16666666666667 0.25000000000000 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.25000000000000 15.999 > 1 3 O 0.66666666666667 0.16666666666667 0.25000000000000 15.999 > 1 4 O 0.00000000000000 0.50000000000000 0.25000000000000 15.999 > 1 5 O 0.33333333333333 0.50000000000000 0.25000000000000 15.999 > 1 6 O 0.66666666666667 0.50000000000000 0.25000000000000 15.999 > 1 7 O 0.00000000000000 0.83333333333333 0.25000000000000 15.999 > 1 8 O 0.33333333333333 0.83333333333333 0.25000000000000 15.999 > 1 9 O 0.66666666666667 0.83333333333333 0.25000000000000 15.999 > 1 10 O 0.16666666666667 0.00000000000000 0.25000000000000 15.999 > 10 11 O 0.50000000000000 0.00000000000000 0.25000000000000 15.999 > 10 12 O 0.83333333333333 0.00000000000000 0.25000000000000 15.999 > 10 13 O 0.16666666666667 0.33333333333333 0.25000000000000 15.999 > 10 14 O 0.50000000000000 0.33333333333333 0.25000000000000 15.999 > 10 15 O 0.83333333333333 0.33333333333333 0.25000000000000 15.999 > 10 16 O 0.16666666666667 0.66666666666667 0.25000000000000 15.999 > 10 17 O 0.50000000000000 0.66666666666667 0.25000000000000 15.999 > 10 18 O 0.83333333333333 0.66666666666667 0.25000000000000 15.999 > 10 19 O 0.16666666666667 0.00000000000000 0.75000000000000 15.999 > 1 20 O 0.50000000000000 0.00000000000000 0.75000000000000 15.999 > 1 21 O 0.83333333333333 0.00000000000000 0.75000000000000 15.999 > 1 22 O 0.16666666666667 0.33333333333333 0.75000000000000 15.999 > 1 23 O 0.50000000000000 0.33333333333333 0.75000000000000 15.999 > 1 24 O 0.83333333333333 0.33333333333333 0.75000000000000 15.999 > 1 25 O 0.16666666666667 0.66666666666667 0.75000000000000 15.999 > 1 26 O 0.50000000000000 0.66666666666667 0.75000000000000 15.999 > 1 27 O 0.83333333333333 0.66666666666667 0.75000000000000 15.999 > 1 28 O 0.00000000000000 0.16666666666667 0.75000000000000 15.999 > 10 29 O 0.33333333333333 0.16666666666667 0.75000000000000 15.999 > 10 30 O 0.66666666666667 0.16666666666667 0.75000000000000 15.999 > 10 31 O 0.00000000000000 0.50000000000000 0.75000000000000 15.999 > 10 32 O 0.33333333333333 0.50000000000000 0.75000000000000 15.999 > 10 33 O 0.66666666666667 0.50000000000000 0.75000000000000 15.999 > 10 34 O 0.00000000000000 0.83333333333333 0.75000000000000 15.999 > 10 35 O 0.33333333333333 0.83333333333333 0.75000000000000 15.999 > 10 36 O 0.66666666666667 0.83333333333333 0.75000000000000 15.999 > 10 37 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 37 38 Te 0.33333333333333 0.00000000000000 0.00000000000000 127.600 > 37 39 Te 0.66666666666667 0.00000000000000 0.00000000000000 127.600 > 37 40 Te 0.00000000000000 0.33333333333333 0.00000000000000 127.600 > 37 41 Te 0.33333333333333 0.33333333333333 0.00000000000000 127.600 > 37 42 Te 0.66666666666667 0.33333333333333 0.00000000000000 127.600 > 37 43 Te 0.00000000000000 0.66666666666667 0.00000000000000 127.600 > 37 44 Te 0.33333333333333 0.66666666666667 0.00000000000000 127.600 > 37 45 Te 0.66666666666667 0.66666666666667 0.00000000000000 127.600 > 37 46 Te 0.16666666666667 0.16666666666667 0.50000000000000 127.600 > 37 47 Te 0.50000000000000 0.16666666666667 0.50000000000000 127.600 > 37 48 Te 0.83333333333333 0.16666666666667 0.50000000000000 127.600 > 37 49 Te 0.16666666666667 0.50000000000000 0.50000000000000 127.600 > 37 50 Te 0.50000000000000 0.50000000000000 0.50000000000000 127.600 > 37 51 Te 0.83333333333333 0.50000000000000 0.50000000000000 127.600 > 37 52 Te 0.16666666666667 0.83333333333333 0.50000000000000 127.600 > 37 53 Te 0.50000000000000 0.83333333333333 0.50000000000000 127.600 > 37 54 Te 0.83333333333333 0.83333333333333 0.50000000000000 127.600 > 37 55 La 0.16666666666667 0.16666666666667 0.15806699322046 138.905 > 55 56 La 0.50000000000000 0.16666666666667 0.15806699322046 138.905 > 55 57 La 0.83333333333333 0.16666666666667 0.15806699322046 138.905 > 55 58 La 0.16666666666667 0.50000000000000 0.15806699322046 138.905 > 55 59 La 0.50000000000000 0.50000000000000 0.15806699322046 138.905 > 55 60 La 0.83333333333333 0.50000000000000 0.15806699322046 138.905 > 55 61 La 0.16666666666667 0.83333333333333 0.15806699322046 138.905 > 55 62 La 0.50000000000000 0.83333333333333 0.15806699322046 138.905 > 55 63 La 0.83333333333333 0.83333333333333 0.15806699322046 138.905 > 55 64 La 0.00000000000000 0.00000000000000 0.34193300677954 138.905 > 64 65 La 0.33333333333333 0.00000000000000 0.34193300677954 138.905 > 64 66 La 0.66666666666667 0.00000000000000 0.34193300677954 138.905 > 64 67 La 0.00000000000000 0.33333333333333 0.34193300677954 138.905 > 64 68 La 0.33333333333333 0.33333333333333 0.34193300677954 138.905 > 64 69 La 0.66666666666667 0.33333333333333 0.34193300677954 138.905 > 64 70 La 0.00000000000000 0.66666666666667 0.34193300677954 138.905 > 64 71 La 0.33333333333333 0.66666666666667 0.34193300677954 138.905 > 64 72 La 0.66666666666667 0.66666666666667 0.34193300677954 138.905 > 64 73 La 0.00000000000000 0.00000000000000 0.65806699322046 138.905 > 55 74 La 0.33333333333333 0.00000000000000 0.65806699322046 138.905 > 55 75 La 0.66666666666667 0.00000000000000 0.65806699322046 138.905 > 55 76 La 0.00000000000000 0.33333333333333 0.65806699322046 138.905 > 55 77 La 0.33333333333333 0.33333333333333 0.65806699322046 138.905 > 55 78 La 0.66666666666667 0.33333333333333 0.65806699322046 138.905 > 55 79 La 0.00000000000000 0.66666666666667 0.65806699322046 138.905 > 55 80 La 0.33333333333333 0.66666666666667 0.65806699322046 138.905 > 55 81 La 0.66666666666667 0.66666666666667 0.65806699322046 138.905 > 55 82 La 0.16666666666667 0.16666666666667 0.84193300677954 138.905 > 64 83 La 0.50000000000000 0.16666666666667 0.84193300677954 138.905 > 64 84 La 0.83333333333333 0.16666666666667 0.84193300677954 138.905 > 64 85 La 0.16666666666667 0.50000000000000 0.84193300677954 138.905 > 64 86 La 0.50000000000000 0.50000000000000 0.84193300677954 138.905 > 64 87 La 0.83333333333333 0.50000000000000 0.84193300677954 138.905 > 64 88 La 0.16666666666667 0.83333333333333 0.84193300677954 138.905 > 64 89 La 0.50000000000000 0.83333333333333 0.84193300677954 138.905 > 64 90 La 0.83333333333333 0.83333333333333 0.84193300677954 138.905 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 8.2622975 0.0000000 0.0000000 0.0000000 8.2622975 0.0000000 0.0000000 0.0000000 6.2085190 -------------------------- Born effective charges -------------------------- 1 O -3.0935865 0.0000000 0.0000000 0.0000000 -3.0935865 0.0000000 0.0000000 0.0000000 -3.1214451 2 O -3.0935865 0.0000000 0.0000000 0.0000000 -3.0935865 0.0000000 0.0000000 0.0000000 -3.1214451 3 Te -3.1194395 0.0000000 0.0000000 0.0000000 -3.1194395 0.0000000 0.0000000 0.0000000 -2.0077273 4 La 4.6533062 0.0000000 0.0000000 0.0000000 4.6533062 0.0000000 0.0000000 0.0000000 4.1253088 5 La 4.6533062 0.0000000 0.0000000 0.0000000 4.6533062 0.0000000 0.0000000 0.0000000 4.1253088 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xzx) 0.00000000 (xzx) 0.00000000 (xxz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 4 12 24 ] Grid generation matrix: [ 0 12 12 ] [ 12 0 12 ] [ 4 4 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.87, Number of G-points: 287, Lambda: 0.25 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/126) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.287 ( 0.000 0.000 0.000) 0.000 2.287 ( 0.000 0.000 0.000) 0.000 2.833 ( 0.000 0.000 0.000) 0.000 3.634 ( 0.000 0.000 0.000) 0.000 3.634 ( 0.000 0.000 0.000) 0.000 5.897 ( 0.000 0.000 0.000) 0.000 9.066 ( 0.000 0.000 0.000) 0.000 9.134 ( 0.000 0.000 0.000) 0.000 9.134 ( 0.000 0.000 0.000) 0.000 12.134 ( 0.000 0.000 0.000) 0.000 12.589 ( 0.000 0.000 0.000) 0.000 12.589 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/126) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.331 ( 21.501 0.000 9.888) 23.666 1.488 ( 13.240 0.000 3.868) 13.793 2.362 ( 6.987 0.000 -3.538) 7.832 2.510 ( 23.486 0.000 1.256) 23.520 2.725 ( -3.896 -0.000 2.258) 4.503 3.065 ( 6.767 0.000 -13.425) 15.034 3.492 ( -4.953 -0.000 0.817) 5.020 4.669 ( 20.943 0.000 7.545) 22.261 5.569 ( -1.786 -0.000 -3.437) 3.874 9.026 ( 1.777 0.000 0.356) 1.812 9.665 ( 16.284 0.000 0.676) 16.298 10.868 ( -23.451 -0.000 10.440) 25.670 12.114 ( -14.870 -0.000 0.227) 14.872 13.021 ( 19.079 0.000 -18.353) 26.474 13.716 ( 3.427 0.000 6.743) 7.564 ======================= Grid point 2 (3/126) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.742 ( 0.000 0.000 0.000) 0.000 2.474 ( 0.000 0.000 0.000) 0.000 2.567 ( 0.000 0.000 0.000) 0.000 2.754 ( -0.000 -0.000 0.000) 0.000 3.005 ( -0.000 -0.000 0.000) 0.000 3.054 ( 0.000 0.000 0.000) 0.000 3.103 ( 0.000 0.000 0.000) 0.000 5.492 ( 0.000 -0.000 0.000) 0.000 5.802 ( 0.000 0.000 0.000) 0.000 9.617 ( -0.000 -0.000 0.000) 0.000 9.654 ( 0.000 0.000 -0.000) 0.000 10.927 ( 0.000 0.000 -0.000) 0.000 10.929 ( -0.000 -0.000 0.000) 0.000 13.571 ( 0.000 0.000 -0.000) 0.000 13.606 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 5 (4/126) ======================= q-point: ( 0.00 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.481 ( 12.809 12.809 0.000) 18.115 0.759 ( 18.518 18.518 0.000) 26.188 1.332 ( 28.770 28.770 0.000) 40.687 2.314 ( 1.561 1.561 0.000) 2.207 2.784 ( -2.073 -2.073 0.000) 2.932 3.071 ( 4.777 4.777 0.000) 6.755 3.702 ( 2.818 2.818 0.000) 3.985 3.841 ( 9.610 9.610 0.000) 13.590 5.795 ( -4.238 -4.238 0.000) 5.993 9.002 ( -1.892 -1.892 0.000) 2.676 9.144 ( -0.789 -0.789 0.000) 1.116 11.568 ( -17.397 -17.397 0.000) 24.603 12.393 ( -9.567 -9.567 0.000) 13.530 12.871 ( 13.152 13.152 0.000) 18.600 13.164 ( 17.688 17.688 0.000) 25.015 ======================= Grid point 6 (5/126) ======================= q-point: ( 0.00 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.768 ( 8.731 7.866 1.443) 11.840 1.827 ( 18.021 5.459 5.527) 19.625 2.574 ( 11.398 1.449 -2.858) 11.840 2.628 ( -2.072 -0.567 0.098) 2.151 2.820 ( 7.156 -1.200 0.718) 7.291 3.234 ( 2.001 6.086 -9.754) 11.670 3.512 ( -6.892 11.814 2.272) 13.865 5.067 ( 16.361 1.456 7.801) 18.184 5.632 ( 5.628 2.358 -3.365) 6.968 9.068 ( 6.388 -4.301 0.591) 7.724 9.793 ( 18.972 -21.120 -0.179) 28.390 10.326 ( -21.987 -6.714 6.533) 23.900 11.532 ( -19.387 -21.263 0.291) 28.776 13.583 ( 12.448 20.169 -11.244) 26.232 13.937 ( 1.040 15.208 0.672) 15.258 ======================= Grid point 7 (6/126) ======================= q-point: ( 0.00 -0.50 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.841 ( -0.407 9.333 -0.607) 9.361 2.317 ( -16.709 2.521 -4.167) 17.404 2.519 ( 1.343 0.441 3.479) 3.755 2.767 ( -7.408 -0.223 3.639) 8.257 2.918 ( -0.494 0.256 -4.017) 4.055 3.115 ( -1.701 7.315 4.477) 8.744 3.387 ( 7.858 12.682 -0.969) 14.951 5.465 ( -5.678 1.516 -5.170) 7.827 5.701 ( -8.290 0.587 2.545) 8.691 9.271 ( -12.127 -5.196 -0.346) 13.198 9.975 ( 21.534 -7.160 -4.167) 23.073 10.211 ( -20.764 -23.003 0.141) 30.989 11.115 ( 21.827 -22.896 -0.288) 31.635 13.616 ( -11.671 20.574 9.371) 25.442 13.909 ( 3.026 16.941 -0.536) 17.217 ======================= Grid point 8 (7/126) ======================= q-point: ( 0.00 -0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.990 ( -15.573 5.769 -15.157) 22.484 1.246 ( -20.442 10.790 -5.267) 23.707 1.989 ( -25.872 9.684 -4.539) 27.995 2.331 ( -4.648 4.141 3.077) 6.944 2.762 ( 0.762 -0.748 -2.143) 2.395 2.985 ( -5.514 4.105 16.286) 17.677 3.744 ( 4.521 13.620 -4.149) 14.938 4.233 ( -21.352 0.400 -4.614) 21.849 5.640 ( 4.413 -1.242 4.691) 6.559 8.990 ( 0.346 -2.861 -0.167) 2.887 9.212 ( -7.520 -11.755 -0.247) 13.957 11.222 ( 13.653 -3.868 -6.884) 15.772 12.176 ( 11.929 -15.558 0.015) 19.605 12.874 ( -18.367 19.528 19.221) 32.986 13.783 ( -1.060 7.078 -16.429) 17.920 ======================= Grid point 9 (8/126) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 213 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.062 ( 15.602 15.602 0.000) 22.064 1.500 ( 17.487 17.487 0.000) 24.731 2.212 ( 13.827 13.827 0.000) 19.554 2.438 ( 4.696 4.696 0.000) 6.642 2.691 ( -2.227 -2.227 0.000) 3.149 3.354 ( 8.211 8.211 0.000) 11.613 3.816 ( 2.360 2.360 0.000) 3.338 4.352 ( 14.622 14.622 0.000) 20.679 5.655 ( -1.163 -1.163 0.000) 1.645 8.937 ( -1.778 -1.778 0.000) 2.514 9.038 ( -3.991 -3.991 0.000) 5.644 10.859 ( -17.365 -17.365 0.000) 24.557 11.818 ( -18.397 -18.397 0.000) 26.017 13.553 ( 18.800 18.800 0.000) 26.587 13.859 ( 15.894 15.894 0.000) 22.477 ======================= Grid point 10 (9/126) ======================= q-point: ( 0.00 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.085 ( 0.941 14.182 -0.015) 14.213 2.331 ( 17.627 6.787 3.259) 19.168 2.552 ( -2.298 0.000 0.169) 2.304 2.850 ( 1.221 -1.036 1.199) 2.000 2.893 ( 7.675 3.967 -4.068) 9.550 3.410 ( 0.271 11.092 -4.879) 12.121 3.619 ( -7.457 12.374 3.803) 14.940 5.411 ( 10.196 6.095 4.798) 12.811 5.814 ( 4.162 3.052 -3.288) 6.119 9.098 ( 11.603 -10.992 0.426) 15.988 9.659 ( 14.833 -25.652 -0.530) 29.636 9.720 ( -14.189 -14.563 2.664) 20.506 10.543 ( -23.101 -30.429 0.136) 38.204 14.240 ( 5.800 23.730 -5.535) 25.048 14.304 ( -2.139 20.829 0.212) 20.940 ======================= Grid point 11 (10/126) ======================= q-point: ( 0.00 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 580 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.991 ( -12.066 9.336 -3.745) 15.709 2.131 ( -8.012 11.900 -4.858) 15.146 2.552 ( -3.559 4.091 4.239) 6.883 2.602 ( -7.024 1.108 2.226) 7.451 2.819 ( -7.024 -1.536 -2.239) 7.531 3.264 ( -4.457 11.078 5.574) 13.177 3.863 ( 9.096 15.013 -3.585) 17.916 5.238 ( -18.143 1.717 -5.769) 19.115 5.624 ( -5.000 5.234 5.056) 8.829 8.953 ( -4.359 -9.227 -1.056) 10.260 9.306 ( -14.794 -21.705 0.712) 26.277 10.256 ( 25.741 -14.989 -7.914) 30.820 11.012 ( 22.080 -28.649 -0.370) 36.172 13.838 ( -16.104 26.410 12.545) 33.380 14.276 ( -3.588 17.379 1.283) 17.792 ======================= Grid point 13 (11/126) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.739 ( 17.335 17.335 0.000) 24.516 2.143 ( 13.372 13.372 0.000) 18.911 2.556 ( 4.814 4.814 0.000) 6.808 2.612 ( -1.600 -1.600 0.000) 2.263 2.694 ( 7.664 7.664 0.000) 10.839 3.630 ( 4.914 4.914 0.000) 6.950 3.881 ( 0.854 0.854 0.000) 1.208 4.978 ( 15.456 15.456 0.000) 21.858 5.753 ( 5.238 5.238 0.000) 7.408 8.738 ( -7.065 -7.065 0.000) 9.991 8.945 ( -1.139 -1.139 0.000) 1.611 10.134 ( -18.338 -18.338 0.000) 25.934 10.924 ( -24.762 -24.762 0.000) 35.019 14.306 ( 17.210 17.210 0.000) 24.339 14.441 ( 12.478 12.478 0.000) 17.647 ======================= Grid point 14 (12/126) ======================= q-point: ( 0.00 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.379 ( -0.258 13.697 0.054) 13.700 2.497 ( -1.326 -0.757 0.508) 1.609 2.808 ( 7.450 9.924 1.309) 12.478 2.830 ( -2.284 3.889 1.202) 4.667 3.038 ( -1.594 4.690 -4.933) 6.991 3.621 ( -5.183 8.372 1.554) 9.968 3.801 ( 5.277 11.208 0.165) 12.389 5.722 ( 3.422 9.916 1.849) 10.652 5.873 ( -4.339 3.177 -1.681) 5.634 9.066 ( -11.892 -17.774 0.263) 21.387 9.100 ( 14.531 -17.436 -0.275) 22.699 9.491 ( 8.402 -25.680 -0.154) 27.020 9.504 ( -8.266 -25.383 0.173) 26.695 14.640 ( -5.652 19.945 2.354) 20.864 14.758 ( 0.152 19.410 -2.368) 19.554 ======================= Grid point 15 (13/126) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 318 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.915 ( -13.228 13.228 -7.360) 20.103 2.225 ( -12.338 12.338 -3.883) 17.875 2.548 ( -0.595 0.595 2.751) 2.877 2.606 ( -8.153 8.153 4.181) 12.264 2.648 ( -2.555 2.555 -2.878) 4.619 3.337 ( -8.965 8.965 6.463) 14.230 4.189 ( 0.474 -0.474 -7.924) 7.952 4.994 ( -15.292 15.292 -0.655) 21.636 5.640 ( -5.421 5.421 4.827) 9.059 8.749 ( 7.420 -7.420 -0.302) 10.497 8.951 ( 0.221 -0.221 -0.341) 0.463 10.378 ( 23.623 -23.623 -9.994) 34.871 10.928 ( 24.922 -24.922 -0.186) 35.245 13.955 ( -22.252 22.252 13.637) 34.296 14.422 ( -10.991 10.991 1.779) 15.646 ======================= Grid point 17 (14/126) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 213 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.418 ( 12.005 12.005 0.000) 16.977 2.562 ( 7.328 7.328 0.000) 10.364 2.590 ( 3.971 3.971 0.000) 5.616 2.702 ( 2.914 2.914 0.000) 4.120 3.027 ( 7.849 7.849 0.000) 11.100 3.816 ( 4.927 4.927 0.000) 6.968 3.888 ( -0.543 -0.543 0.000) 0.768 5.574 ( 13.289 13.289 0.000) 18.793 5.972 ( 4.373 4.373 0.000) 6.185 8.472 ( -5.094 -5.094 0.000) 7.204 8.869 ( -2.917 -2.917 0.000) 4.125 9.369 ( -18.670 -18.670 0.000) 26.404 9.872 ( -25.552 -25.552 0.000) 36.136 14.874 ( 8.734 8.734 0.000) 12.352 14.909 ( 12.022 12.022 0.000) 17.002 ======================= Grid point 18 (15/126) ======================= q-point: ( 0.00 -0.75 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.462 ( -1.095 0.075 0.844) 1.384 2.619 ( -0.980 10.544 0.284) 10.593 2.771 ( -6.495 2.045 -0.080) 6.810 3.048 ( -6.139 7.052 -5.427) 10.810 3.157 ( -4.425 13.760 0.237) 14.456 3.613 ( -4.694 2.738 4.277) 6.915 4.105 ( 6.371 3.091 -2.151) 7.401 5.799 ( -10.162 7.276 0.063) 12.498 5.938 ( -3.062 8.720 1.374) 9.343 8.484 ( -6.276 -12.394 0.165) 13.893 8.926 ( -2.801 -10.581 -0.853) 10.978 9.101 ( 19.607 -19.087 -1.548) 27.407 9.376 ( 21.084 -24.622 0.286) 32.417 14.848 ( -9.987 15.479 3.957) 18.841 15.028 ( -6.114 12.785 -0.701) 14.189 ======================= Grid point 21 (16/126) ======================= q-point: ( 0.00 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.480 ( -0.797 -0.797 0.000) 1.127 2.772 ( 3.230 3.230 0.000) 4.568 2.807 ( 2.078 2.078 0.000) 2.938 3.135 ( 14.034 14.034 0.000) 19.848 3.278 ( 4.113 4.113 0.000) 5.816 3.821 ( -3.119 -3.119 0.000) 4.411 4.030 ( 4.904 4.904 0.000) 6.936 6.022 ( 8.114 8.114 0.000) 11.474 6.076 ( 0.923 0.923 0.000) 1.305 8.369 ( 0.228 0.228 0.000) 0.323 8.690 ( -13.234 -13.234 0.000) 18.716 8.704 ( -4.955 -4.955 0.000) 7.007 8.962 ( -17.295 -17.295 0.000) 24.459 15.149 ( 4.632 4.632 0.000) 6.551 15.276 ( 5.946 5.946 0.000) 8.409 ======================= Grid point 25 (17/126) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.461 ( 0.000 0.000 0.000) 0.000 2.837 ( 0.000 0.000 0.000) 0.000 2.853 ( 0.000 0.000 0.000) 0.000 3.360 ( 0.000 0.000 0.000) 0.000 3.592 ( -0.000 -0.000 0.000) 0.000 3.602 ( 0.000 0.000 0.000) 0.000 4.144 ( 0.000 0.000 0.000) 0.000 6.086 ( 0.000 0.000 0.000) 0.000 6.195 ( 0.000 0.000 0.000) 0.000 8.400 ( 0.000 0.000 0.000) 0.000 8.441 ( 0.000 0.000 0.000) 0.000 8.534 ( 0.000 0.000 0.000) 0.000 8.588 ( 0.000 0.000 0.000) 0.000 15.245 ( 0.000 0.000 0.000) 0.000 15.397 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 51 (18/126) ======================= q-point: ( 0.04 -0.04 -0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.340 ( -18.102 -0.000 0.000) 18.102 0.565 ( -26.757 -0.000 0.000) 26.757 0.963 ( -45.844 -0.000 0.000) 45.844 2.291 ( -0.457 -0.000 0.000) 0.457 2.808 ( 2.122 0.000 -0.000) 2.122 3.010 ( -3.341 -0.000 0.000) 3.341 3.617 ( 1.630 0.000 -0.000) 1.630 3.789 ( -14.207 -0.000 0.000) 14.207 5.841 ( 5.184 0.000 -0.000) 5.184 9.051 ( 1.359 0.000 -0.000) 1.359 9.194 ( -5.882 -0.000 0.000) 5.882 11.766 ( 24.948 0.000 -0.000) 24.948 12.534 ( 5.371 0.000 -0.000) 5.371 12.687 ( -9.470 -0.000 0.000) 9.470 12.920 ( -21.343 -0.000 0.000) 21.343 ======================= Grid point 52 (19/126) ======================= q-point: ( 0.04 0.21 -0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.934 ( 16.749 0.000 16.418) 23.454 1.131 ( 20.984 0.000 5.984) 21.820 1.890 ( 35.913 0.000 5.448) 36.324 2.272 ( 2.292 0.000 -4.255) 4.833 2.755 ( 4.417 0.000 -2.315) 4.987 2.969 ( -1.216 0.000 -9.503) 9.580 3.576 ( -3.283 -0.000 0.872) 3.397 4.237 ( 20.409 0.000 6.320) 21.365 5.655 ( -5.701 -0.000 -5.138) 7.675 9.024 ( -1.055 -0.000 0.199) 1.074 9.381 ( 11.408 0.000 0.857) 11.440 11.221 ( -3.354 -0.000 -3.050) 4.534 12.374 ( -10.399 -0.000 0.162) 10.400 12.638 ( 14.271 0.000 -16.751) 22.005 13.707 ( -6.650 -0.000 23.712) 24.626 ======================= Grid point 53 (20/126) ======================= q-point: ( 0.04 0.46 -0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.740 ( 0.337 -0.000 0.867) 0.930 2.295 ( 16.953 0.000 3.803) 17.374 2.518 ( -1.856 -0.000 -3.878) 4.299 2.782 ( 13.024 0.000 -1.568) 13.118 2.888 ( -5.597 -0.000 0.785) 5.651 3.066 ( 3.639 0.000 -3.695) 5.186 3.233 ( -8.737 -0.000 0.944) 8.788 5.450 ( 4.523 0.000 4.797) 6.593 5.697 ( 9.363 0.000 -1.583) 9.496 9.324 ( 12.606 0.000 0.209) 12.607 10.047 ( -22.641 -0.000 4.540) 23.092 10.475 ( 21.819 0.000 0.269) 21.820 11.372 ( -21.079 -0.000 0.259) 21.081 13.380 ( 12.590 0.000 -10.223) 16.218 13.714 ( -4.231 -0.000 0.680) 4.286 ======================= Grid point 54 (21/126) ======================= q-point: ( 0.04 -0.29 -0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.668 ( -4.998 -0.000 -1.838) 5.325 1.787 ( -22.652 -0.000 -5.495) 23.309 2.558 ( -11.712 -0.000 2.107) 11.900 2.636 ( 3.933 0.000 0.167) 3.936 2.834 ( -7.697 -0.000 -0.771) 7.735 3.174 ( -3.236 -0.000 10.559) 11.044 3.373 ( 6.740 0.000 -0.758) 6.783 5.054 ( -16.002 -0.000 -9.037) 18.378 5.609 ( -5.695 -0.000 3.424) 6.645 9.112 ( -6.975 -0.000 -0.488) 6.992 10.038 ( -19.987 -0.000 -0.442) 19.992 10.393 ( 22.246 0.000 -6.703) 23.234 11.772 ( 18.478 0.000 -0.245) 18.480 13.352 ( -13.056 -0.000 12.365) 17.982 13.761 ( -0.026 0.000 -1.260) 1.260 ======================= Grid point 56 (22/126) ======================= q-point: ( 0.04 0.21 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.367 ( 20.674 4.041 9.064) 22.932 1.605 ( 13.577 10.556 3.678) 17.587 2.344 ( 10.402 0.645 -2.524) 10.723 2.566 ( 16.261 2.984 0.753) 16.550 2.700 ( -3.616 -2.097 1.477) 4.434 3.137 ( 7.131 7.089 -13.530) 16.857 3.640 ( -5.645 12.673 3.114) 14.218 4.676 ( 21.221 1.038 6.328) 22.168 5.580 ( -0.685 1.245 -3.348) 3.637 8.993 ( 1.333 -3.063 0.457) 3.371 9.445 ( 14.726 -18.138 -0.047) 23.363 10.799 ( -23.774 -7.177 10.930) 27.132 11.893 ( -15.846 -19.112 0.307) 24.829 13.269 ( 18.219 21.071 -16.696) 32.476 13.868 ( 5.097 12.989 4.636) 14.703 ======================= Grid point 57 (23/126) ======================= q-point: ( 0.04 -0.54 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.844 ( 0.000 9.400 0.000) 9.400 2.496 ( 0.000 2.136 0.000) 2.136 2.567 ( 0.000 0.573 0.000) 0.573 2.742 ( -0.000 -0.239 -0.000) 0.239 2.982 ( -0.000 -2.964 0.000) 2.964 3.134 ( -0.000 11.110 0.000) 11.110 3.279 ( 0.000 12.159 0.000) 12.159 5.518 ( 0.000 2.557 0.000) 2.557 5.796 ( 0.000 -0.424 0.000) 0.424 9.561 ( -0.000 -5.508 0.000) 5.508 9.586 ( 0.000 -6.601 -0.000) 6.601 10.657 ( 0.000 -23.850 -0.000) 23.850 10.662 ( -0.000 -23.564 0.000) 23.564 13.790 ( 0.000 19.068 0.000) 19.068 13.822 ( 0.000 18.774 0.000) 18.774 ======================= Grid point 60 (24/126) ======================= q-point: ( 0.04 -0.04 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.823 ( 7.498 20.026 0.000) 21.384 1.193 ( 11.382 21.465 0.000) 24.296 1.946 ( 10.325 28.605 0.000) 30.411 2.362 ( 3.528 4.037 0.000) 5.361 2.734 ( -1.870 -2.625 -0.000) 3.224 3.184 ( 7.337 5.965 -0.000) 9.456 3.678 ( 9.037 -3.205 -0.000) 9.588 4.180 ( 3.090 20.384 0.000) 20.617 5.689 ( -1.710 -5.354 -0.000) 5.621 8.989 ( -2.834 -0.515 0.000) 2.880 9.209 ( -11.480 7.748 0.000) 13.850 11.145 ( -9.974 -22.515 -0.000) 24.626 12.175 ( -15.874 -12.110 0.000) 19.965 13.162 ( 18.001 15.045 -0.000) 23.461 13.522 ( 15.746 16.165 0.000) 22.566 ======================= Grid point 61 (25/126) ======================= q-point: ( 0.04 0.21 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.915 ( 19.419 8.721 3.504) 21.574 2.060 ( 5.396 14.426 2.366) 15.582 2.598 ( -1.368 -0.241 -0.547) 1.493 2.637 ( 11.498 2.490 -1.574) 11.870 2.801 ( 6.917 -0.012 -0.043) 6.917 3.403 ( 1.449 9.595 -8.231) 12.724 3.774 ( -7.328 12.029 5.536) 15.135 5.133 ( 16.804 5.667 4.495) 18.294 5.708 ( 5.273 5.023 -3.242) 7.972 8.935 ( 4.472 -9.187 0.753) 10.245 9.319 ( 14.684 -21.998 -0.507) 26.454 10.119 ( -21.248 -13.412 5.555) 25.733 11.006 ( -21.915 -28.438 0.226) 35.903 14.058 ( 11.945 24.178 -9.245) 28.508 14.292 ( 3.478 17.978 -0.233) 18.313 ======================= Grid point 62 (26/126) ======================= q-point: ( 0.04 -0.54 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.086 ( -0.850 13.720 -0.099) 13.747 2.401 ( -14.474 5.108 -3.285) 15.696 2.547 ( -0.087 2.574 0.800) 2.697 2.799 ( -5.670 3.739 4.956) 8.408 2.897 ( -1.511 -1.474 -3.770) 4.321 3.333 ( -3.410 12.159 3.131) 13.011 3.676 ( 8.849 14.188 -2.140) 16.858 5.517 ( -8.705 3.780 -5.142) 10.794 5.735 ( -5.218 3.082 4.211) 7.380 9.108 ( -10.838 -10.969 -0.577) 15.431 9.651 ( -17.291 -26.470 0.327) 31.619 9.781 ( 19.342 -14.156 -3.380) 24.206 10.547 ( 23.150 -30.606 -0.188) 38.375 14.103 ( -9.986 25.003 7.958) 28.075 14.310 ( 0.388 20.602 -0.345) 20.609 ======================= Grid point 63 (27/126) ======================= q-point: ( 0.04 -0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.183 ( -13.146 13.146 -11.478) 21.849 1.540 ( -16.855 16.855 -3.960) 24.163 2.242 ( -12.856 12.856 -3.151) 18.453 2.412 ( -4.819 4.819 2.714) 7.335 2.715 ( 3.034 -3.034 -1.899) 4.693 3.146 ( -9.807 9.807 16.356) 21.444 3.954 ( -2.821 2.821 -9.783) 10.565 4.357 ( -14.631 14.631 -0.443) 20.696 5.616 ( 0.716 -0.716 3.836) 3.967 8.940 ( 1.482 -1.482 -0.284) 2.115 9.036 ( 4.322 -4.322 0.166) 6.114 10.993 ( 17.632 -17.632 -12.911) 28.079 11.820 ( 18.394 -18.394 -0.220) 26.013 13.327 ( -22.759 22.759 18.247) 36.999 13.969 ( -10.281 10.281 -6.731) 16.022 ======================= Grid point 64 (28/126) ======================= q-point: ( 0.04 -0.04 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.439 ( 11.643 20.677 0.000) 23.730 1.843 ( 14.997 14.373 -0.000) 20.773 2.434 ( 5.965 8.762 0.000) 10.599 2.608 ( 1.902 11.116 0.000) 11.277 2.645 ( -1.670 -2.251 -0.000) 2.803 3.485 ( 8.959 4.170 -0.000) 9.882 3.791 ( 8.101 -3.734 -0.000) 8.920 4.718 ( 9.106 19.225 0.000) 21.272 5.661 ( 3.492 2.028 -0.000) 4.038 8.898 ( -6.084 -1.192 0.000) 6.199 9.087 ( -14.167 7.995 0.000) 16.267 10.469 ( -13.908 -20.088 -0.000) 24.433 11.429 ( -24.464 -19.838 0.000) 31.496 13.902 ( 21.821 15.085 -0.000) 26.528 14.137 ( 16.755 10.826 -0.000) 19.948 ======================= Grid point 65 (29/126) ======================= q-point: ( 0.04 0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.376 ( 1.271 13.665 -0.362) 13.729 2.477 ( 7.734 4.132 0.278) 8.773 2.595 ( 6.096 7.238 2.645) 9.826 2.824 ( 4.249 -1.091 0.957) 4.490 3.007 ( 4.898 6.971 -2.893) 8.998 3.633 ( 1.936 9.756 -4.116) 10.764 3.834 ( -5.963 8.289 5.170) 11.445 5.580 ( 10.324 10.231 1.940) 14.663 5.899 ( 1.536 5.070 -2.603) 5.903 8.809 ( 10.557 -16.830 0.130) 19.868 9.180 ( 12.112 -18.654 0.232) 22.243 9.400 ( -17.722 -17.741 2.035) 25.158 9.930 ( -23.108 -28.690 -0.067) 36.839 14.686 ( 2.884 18.669 -2.033) 19.000 14.709 ( 3.145 18.696 -2.365) 19.105 ======================= Grid point 66 (30/126) ======================= q-point: ( 0.04 -0.54 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.204 ( -13.869 11.517 -3.339) 18.334 2.388 ( -3.762 12.143 -2.163) 12.895 2.569 ( -1.439 -0.154 1.625) 2.176 2.718 ( -7.937 6.001 -1.878) 10.126 2.821 ( -8.527 3.948 1.164) 9.469 3.475 ( -4.844 8.967 4.995) 11.350 4.089 ( 7.569 6.168 -6.123) 11.525 5.341 ( -16.703 8.667 -1.736) 18.897 5.752 ( -5.170 6.990 4.545) 9.810 8.688 ( -1.673 -14.487 -0.332) 14.587 9.008 ( -5.700 -8.288 -0.583) 10.076 9.891 ( 23.262 -20.163 -5.880) 31.341 10.422 ( 24.703 -28.382 -0.061) 37.627 14.338 ( -15.239 21.787 10.125) 28.450 14.609 ( -7.097 14.719 1.399) 16.401 ======================= Grid point 68 (31/126) ======================= q-point: ( 0.04 -0.04 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.119 ( 14.312 19.133 0.000) 23.894 2.337 ( 13.593 4.943 -0.000) 14.464 2.580 ( -0.716 -1.528 -0.000) 1.688 2.678 ( 0.515 7.767 0.000) 7.784 2.877 ( 6.110 9.048 0.000) 10.918 3.689 ( 7.462 1.297 -0.000) 7.573 3.847 ( 4.875 -3.703 -0.000) 6.122 5.299 ( 12.725 15.005 0.000) 19.674 5.858 ( 6.220 4.693 -0.000) 7.792 8.679 ( -13.626 1.646 0.000) 13.725 8.994 ( -9.947 5.741 0.000) 11.485 9.747 ( -17.660 -18.958 -0.000) 25.909 10.421 ( -28.066 -24.512 0.000) 37.263 14.593 ( 18.796 10.821 -0.000) 21.688 14.633 ( 14.703 6.198 -0.000) 15.956 ======================= Grid point 69 (32/126) ======================= q-point: ( 0.04 0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.482 ( -0.859 -0.670 0.456) 1.181 2.628 ( -0.168 10.305 0.044) 10.307 2.845 ( -0.465 0.116 0.008) 0.480 3.066 ( 6.481 12.760 -1.036) 14.349 3.194 ( -1.262 9.449 -0.638) 9.554 3.725 ( -5.230 1.825 1.370) 5.706 3.991 ( 4.064 7.398 -0.037) 8.441 5.932 ( 1.826 9.836 -0.133) 10.005 5.964 ( -3.721 5.553 -0.007) 6.685 8.701 ( -12.933 -16.155 0.485) 20.700 8.735 ( 14.623 -16.439 -0.475) 22.006 9.036 ( 11.824 -19.237 0.500) 22.586 9.061 ( -11.063 -18.661 -0.501) 21.699 14.986 ( -3.506 13.743 2.230) 14.358 15.097 ( -0.500 13.519 -2.228) 13.710 ======================= Grid point 72 (33/126) ======================= q-point: ( 0.04 -0.04 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.495 ( -0.595 -0.401 0.000) 0.718 2.626 ( 9.986 0.665 -0.000) 10.009 2.799 ( -0.398 4.636 0.000) 4.653 2.827 ( 15.375 14.470 -0.000) 21.114 3.166 ( 6.348 4.940 -0.000) 8.044 3.834 ( 1.826 -4.591 -0.000) 4.941 3.900 ( 7.897 3.766 -0.000) 8.749 5.809 ( 12.050 9.188 -0.000) 15.153 6.020 ( 4.203 -0.015 -0.000) 4.203 8.494 ( -11.979 7.104 0.000) 13.927 8.875 ( -11.444 3.660 0.000) 12.015 9.008 ( -17.746 -16.488 0.000) 24.223 9.393 ( -24.043 -20.593 0.000) 31.657 14.986 ( 11.325 2.167 -0.000) 11.530 15.083 ( 13.022 5.037 -0.000) 13.962 ======================= Grid point 73 (34/126) ======================= q-point: ( 0.04 -0.79 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.464 ( -0.211 0.211 0.787) 0.841 2.781 ( -3.156 3.156 0.463) 4.487 2.795 ( -2.713 2.713 -0.368) 3.855 3.208 ( -7.368 7.368 -3.291) 10.928 3.399 ( -7.853 7.853 -2.031) 11.290 3.626 ( -0.017 0.017 4.600) 4.600 4.127 ( 0.263 -0.263 -1.262) 1.316 5.952 ( -6.948 6.948 1.178) 9.896 6.081 ( -4.650 4.650 -0.179) 6.579 8.352 ( 0.178 -0.178 0.298) 0.390 8.755 ( 14.655 -14.655 -1.078) 20.753 8.757 ( 5.477 -5.477 -0.894) 7.797 8.933 ( 17.901 -17.901 0.494) 25.321 15.093 ( -8.500 8.500 3.094) 12.412 15.229 ( -6.869 6.869 -1.349) 9.808 ======================= Grid point 75 (35/126) ======================= q-point: ( 0.04 -0.29 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.831 ( 9.733 1.130 -0.416) 9.808 2.243 ( 1.985 19.063 -3.100) 19.415 2.557 ( -0.340 -2.790 0.612) 2.877 2.828 ( 1.752 5.579 2.016) 6.186 2.866 ( 0.512 2.759 -1.132) 3.026 3.228 ( 5.614 -2.169 6.328) 8.734 3.365 ( 11.195 -6.965 -1.319) 13.250 5.327 ( 2.355 9.210 -6.973) 11.789 5.773 ( 1.089 6.669 3.471) 7.597 9.264 ( -5.386 12.872 -0.317) 13.958 9.905 ( -6.452 -18.707 -2.761) 19.980 10.212 ( -22.749 21.344 0.021) 31.195 11.110 ( -22.900 -21.735 -0.204) 31.573 13.778 ( 19.401 6.773 6.719) 21.620 13.898 ( 17.197 -4.865 -0.604) 17.882 ======================= Grid point 76 (36/126) ======================= q-point: ( 0.04 -0.04 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.465 ( -0.390 -0.622 -0.000) 0.734 2.788 ( 5.251 0.037 -0.000) 5.252 2.846 ( 0.125 -0.055 -0.000) 0.136 3.316 ( 4.212 -0.673 -0.000) 4.265 3.374 ( 13.223 8.825 -0.000) 15.897 3.707 ( -2.650 -7.821 -0.000) 8.257 4.104 ( 3.814 2.513 -0.000) 4.568 6.049 ( 3.400 -3.551 -0.000) 4.916 6.123 ( 6.851 1.540 -0.000) 7.022 8.455 ( -6.791 -9.523 -0.000) 11.696 8.494 ( -7.082 11.059 0.000) 13.132 8.694 ( -13.287 4.714 0.000) 14.098 8.740 ( -13.001 -4.022 0.000) 13.609 15.174 ( 6.898 -2.131 -0.000) 7.219 15.327 ( 6.834 -0.891 -0.000) 6.892 ======================= Grid point 80 (37/126) ======================= q-point: ( 0.04 -0.29 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.091 ( 13.939 -0.018 -0.058) 13.939 2.505 ( 0.424 -2.372 -1.223) 2.702 2.625 ( 5.940 9.207 -1.625) 11.077 2.754 ( 3.758 -7.601 -0.601) 8.500 3.009 ( -0.757 1.764 5.185) 5.529 3.396 ( 12.934 -4.602 -0.352) 13.733 3.544 ( 13.391 3.736 -0.499) 13.912 5.549 ( 6.678 3.484 -3.648) 8.369 5.838 ( 0.372 -2.519 2.789) 3.777 9.374 ( -11.903 -14.665 -0.596) 18.897 9.404 ( -12.194 18.098 0.621) 21.832 10.075 ( -30.411 -15.571 -0.023) 34.166 10.088 ( -30.403 15.240 -0.035) 34.009 14.189 ( 23.551 -8.198 -2.599) 25.072 14.321 ( 22.684 1.481 2.625) 22.884 ======================= Grid point 84 (38/126) ======================= q-point: ( 0.04 0.71 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.367 ( 13.281 -1.408 -0.052) 13.355 2.460 ( 0.750 -2.262 -0.831) 2.524 2.681 ( 6.557 -8.891 0.755) 11.073 2.886 ( 11.602 -3.208 -1.950) 12.195 2.969 ( 0.805 -4.417 5.245) 6.904 3.499 ( 8.349 -5.355 -2.983) 10.357 3.973 ( 10.138 10.124 1.792) 14.439 5.677 ( 4.929 -10.376 2.206) 11.697 5.760 ( 7.335 -3.825 -3.223) 8.878 8.815 ( -17.982 -9.730 0.133) 20.446 9.193 ( -16.560 -11.654 0.267) 20.251 9.499 ( -18.856 21.998 2.010) 29.043 9.927 ( -29.254 23.313 -0.074) 37.407 14.463 ( 22.081 -11.658 -4.800) 25.427 14.713 ( 17.811 -4.406 0.339) 18.351 ======================= Grid point 87 (39/126) ======================= q-point: ( 0.04 0.46 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.808 ( 8.119 -4.138 2.499) 9.449 1.962 ( 4.283 -16.703 7.873) 18.956 2.495 ( 0.505 -10.290 -5.256) 11.566 2.597 ( 0.624 0.080 -3.698) 3.751 2.853 ( -1.454 -7.710 2.910) 8.368 3.061 ( 7.753 -4.455 -6.799) 11.233 3.548 ( 13.701 7.538 1.474) 15.707 5.237 ( -0.780 -17.193 8.812) 19.336 5.545 ( 2.476 -5.132 -5.237) 7.739 9.082 ( -4.046 -6.368 0.756) 7.583 9.789 ( -22.039 -18.880 -0.182) 29.021 10.488 ( -7.514 27.244 9.487) 29.811 11.539 ( -21.201 19.523 0.460) 28.824 13.318 ( 22.233 -17.701 -15.090) 32.177 13.937 ( 14.390 -0.061 -0.630) 14.404 ======================= Grid point 88 (40/126) ======================= q-point: ( 0.04 0.71 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.425 ( 3.500 -3.500 0.644) 4.991 2.551 ( 6.615 -6.615 -1.914) 9.549 2.632 ( 5.313 -5.313 1.374) 7.639 2.912 ( 5.917 -5.917 5.447) 9.984 2.974 ( 12.155 -12.155 -1.107) 17.226 3.529 ( 4.487 -4.487 -3.976) 7.489 4.215 ( -3.245 3.245 3.522) 5.785 5.565 ( 11.833 -11.833 -0.154) 16.735 5.829 ( 7.164 -7.164 -2.494) 10.435 8.473 ( -5.456 5.456 0.005) 7.716 8.925 ( -2.384 2.384 0.947) 3.502 9.532 ( -22.467 22.467 2.748) 31.892 9.864 ( -26.006 26.006 -0.124) 36.778 14.575 ( 16.837 -16.837 -5.647) 24.471 14.852 ( 11.027 -11.027 -0.440) 15.600 ======================= Grid point 91 (41/126) ======================= q-point: ( 0.04 0.46 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.692 ( 8.223 -14.210 10.411) 19.441 1.950 ( 13.457 -12.833 4.936) 19.239 2.389 ( 8.946 -5.031 -3.043) 10.705 2.590 ( -2.382 -6.303 -2.366) 7.141 2.646 ( -0.297 -3.298 -0.312) 3.326 3.118 ( 11.742 -10.025 -7.631) 17.222 4.034 ( 15.173 7.372 5.166) 17.642 4.808 ( 2.666 -23.104 3.527) 23.523 5.545 ( 3.608 -2.515 -4.953) 6.624 8.924 ( -5.895 1.014 1.031) 6.069 9.067 ( -14.110 -8.015 -0.810) 16.248 10.811 ( -17.662 27.737 13.961) 35.724 11.439 ( -24.831 19.769 0.508) 31.744 13.441 ( 27.432 -22.788 -17.416) 39.688 14.174 ( 12.772 -5.901 -0.597) 14.081 ======================= Grid point 98 (42/126) ======================= q-point: ( 0.04 0.21 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.749 ( 8.136 -8.136 20.834) 23.800 0.841 ( 16.700 -16.700 7.915) 24.909 1.433 ( 25.394 -25.394 10.758) 37.489 2.278 ( 1.845 -1.845 -3.621) 4.464 2.651 ( 9.120 -9.120 -12.807) 18.176 3.021 ( -7.557 7.557 -1.420) 10.781 3.819 ( 3.303 -3.303 7.372) 8.727 3.847 ( 9.508 -9.508 0.631) 13.461 5.730 ( -3.748 3.748 -5.748) 7.819 9.003 ( -1.960 1.960 0.048) 2.773 9.151 ( -0.925 0.925 0.654) 1.463 11.106 ( 27.192 -27.192 -29.827) 48.667 12.394 ( -9.540 9.540 0.139) 13.492 12.637 ( 4.739 -4.739 -5.240) 8.508 13.946 ( -18.916 18.916 41.323) 49.226 ======================= Grid point 101 (43/126) ======================= q-point: ( 0.08 -0.08 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.750 ( -22.013 -0.000 0.000) 22.013 1.071 ( -22.268 -0.000 0.000) 22.268 1.838 ( -38.883 -0.000 0.000) 38.883 2.314 ( -2.142 -0.000 0.000) 2.142 2.757 ( 2.790 0.000 -0.000) 2.790 3.101 ( -5.301 -0.000 0.000) 5.301 3.567 ( 3.259 0.000 -0.000) 3.259 4.158 ( -20.612 -0.000 0.000) 20.612 5.709 ( 6.866 0.000 -0.000) 6.866 9.021 ( 1.115 0.000 -0.000) 1.115 9.372 ( -11.481 -0.000 0.000) 11.481 11.249 ( 25.012 0.000 -0.000) 25.012 12.372 ( 10.435 0.000 -0.000) 10.435 12.941 ( -14.525 -0.000 0.000) 14.525 13.325 ( -17.506 -0.000 0.000) 17.506 ======================= Grid point 102 (44/126) ======================= q-point: ( 0.08 0.17 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.651 ( 12.341 0.000 20.392) 23.836 0.672 ( 22.610 0.000 9.967) 24.710 1.125 ( 35.353 0.000 17.518) 39.455 2.248 ( 0.471 0.000 -4.363) 4.388 2.532 ( 15.885 0.000 -14.804) 21.714 3.155 ( -16.750 -0.000 4.106) 17.246 3.626 ( -1.643 -0.000 0.908) 1.878 3.878 ( 13.880 0.000 5.255) 14.842 5.773 ( -5.499 -0.000 -5.564) 7.823 9.052 ( -1.341 -0.000 0.130) 1.347 9.204 ( 5.846 0.000 0.967) 5.925 10.593 ( 68.558 0.000 -48.581) 84.026 12.535 ( -5.346 -0.000 0.098) 5.347 12.566 ( -2.481 -0.000 -0.739) 2.589 14.284 ( -57.871 -0.000 53.388) 78.736 ======================= Grid point 103 (45/126) ======================= q-point: ( 0.08 0.42 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 326 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.715 ( 2.702 0.000 2.855) 3.931 1.924 ( 18.405 0.000 8.097) 20.107 2.505 ( 13.544 0.000 -3.168) 13.910 2.580 ( -3.987 -0.000 -6.689) 7.787 2.869 ( 8.722 0.000 3.073) 9.247 2.979 ( 4.305 0.000 -7.418) 8.577 3.391 ( -6.802 -0.000 0.992) 6.874 5.248 ( 16.713 0.000 9.800) 19.374 5.521 ( 5.182 0.000 -5.301) 7.412 9.124 ( 6.981 0.000 0.583) 7.005 10.049 ( 19.686 0.000 0.624) 19.696 10.562 ( -27.588 -0.000 10.064) 29.366 11.778 ( -18.500 -0.000 0.347) 18.503 13.061 ( 18.858 0.000 -16.549) 25.090 13.771 ( -1.659 -0.000 -0.190) 1.670 ======================= Grid point 104 (46/126) ======================= q-point: ( 0.08 -0.33 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.725 ( -1.344 -0.000 -0.593) 1.469 2.228 ( -19.750 -0.000 -2.725) 19.937 2.561 ( 3.155 0.000 0.805) 3.256 2.810 ( -12.300 -0.000 1.163) 12.355 2.854 ( 5.013 0.000 -1.459) 5.221 3.198 ( 0.294 -0.000 7.566) 7.572 3.215 ( 8.757 0.000 -0.742) 8.788 5.305 ( -8.683 -0.000 -7.726) 11.623 5.763 ( -7.647 -0.000 3.478) 8.401 9.319 ( -13.333 -0.000 -0.239) 13.335 9.971 ( 19.097 0.000 -3.035) 19.337 10.470 ( -22.113 -0.000 -0.190) 22.114 11.368 ( 20.949 0.000 -0.183) 20.950 13.557 ( -7.213 -0.000 7.329) 10.283 13.700 ( 6.023 0.000 -0.783) 6.074 ======================= Grid point 110 (47/126) ======================= q-point: ( 0.08 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.514 ( 18.704 10.548 7.307) 22.683 1.872 ( 13.882 14.601 2.890) 20.353 2.426 ( 7.321 6.973 -0.974) 10.158 2.601 ( 11.777 0.959 -0.456) 11.825 2.655 ( -2.736 -2.090 0.478) 3.476 3.323 ( 6.612 9.852 -12.137) 16.973 3.906 ( -5.305 10.725 7.876) 14.325 4.745 ( 20.486 6.951 2.644) 21.794 5.628 ( 2.184 3.521 -3.238) 5.259 8.906 ( -1.139 -6.027 0.729) 6.177 9.081 ( 8.001 -14.151 -0.564) 16.266 10.570 ( -22.382 -15.053 9.834) 28.710 11.432 ( -19.823 -24.543 0.277) 31.550 13.751 ( 18.163 23.967 -13.477) 32.954 14.167 ( 8.448 14.994 1.499) 17.275 ======================= Grid point 111 (48/126) ======================= q-point: ( 0.08 -0.58 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 302 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.091 ( 0.000 13.947 0.000) 13.947 2.518 ( 0.000 -0.378 0.000) 0.378 2.650 ( 0.000 7.847 0.000) 7.847 2.767 ( -0.000 2.976 -0.000) 2.976 2.937 ( 0.000 -1.391 0.000) 1.391 3.400 ( -0.000 13.571 0.000) 13.571 3.550 ( 0.000 13.513 0.000) 13.513 5.601 ( 0.000 5.718 0.000) 5.718 5.797 ( 0.000 0.910 0.000) 0.910 9.387 ( -0.002 -12.828 0.000) 12.828 9.390 ( 0.002 -11.288 -0.000) 11.288 10.075 ( 0.000 -30.635 -0.000) 30.635 10.088 ( -0.000 -30.181 0.000) 30.181 14.243 ( -0.000 23.315 0.000) 23.315 14.267 ( 0.000 22.925 0.000) 22.925 ======================= Grid point 114 (49/126) ======================= q-point: ( 0.08 -0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.273 ( 4.761 23.458 0.000) 23.936 1.569 ( 10.824 14.322 0.000) 17.952 2.369 ( 0.060 11.909 0.000) 11.909 2.562 ( 3.249 15.774 0.000) 16.105 2.679 ( -1.481 -2.804 -0.000) 3.171 3.300 ( 7.833 4.925 -0.000) 9.252 3.592 ( 9.399 -5.091 -0.000) 10.689 4.606 ( 2.591 20.336 0.000) 20.500 5.614 ( 1.171 -1.085 -0.000) 1.596 8.989 ( -3.165 1.220 0.000) 3.392 9.446 ( -17.689 14.808 0.000) 23.069 10.687 ( -7.212 -21.943 -0.000) 23.098 11.890 ( -19.179 -15.896 0.000) 24.910 13.463 ( 19.126 13.800 -0.000) 23.585 13.795 ( 15.225 10.112 -0.000) 18.277 ======================= Grid point 115 (50/126) ======================= q-point: ( 0.08 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.145 ( 17.733 13.416 2.493) 22.376 2.351 ( 4.714 13.329 1.459) 14.213 2.583 ( -1.047 -0.656 0.063) 1.237 2.685 ( 7.682 1.334 0.940) 7.854 2.858 ( 8.981 6.163 -1.820) 11.044 3.591 ( 2.770 8.164 -6.718) 10.929 3.953 ( -5.103 5.144 7.508) 10.434 5.311 ( 15.496 11.534 1.182) 19.353 5.828 ( 4.833 6.410 -2.990) 8.567 8.682 ( 1.641 -13.886 0.277) 13.985 8.998 ( 5.739 -9.453 0.370) 11.065 9.789 ( -20.214 -18.391 4.139) 27.640 10.421 ( -24.567 -28.154 0.038) 37.366 14.514 ( 12.198 19.708 -7.294) 24.298 14.631 ( 6.341 14.647 -0.702) 15.976 ======================= Grid point 116 (51/126) ======================= q-point: ( 0.08 -0.58 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.370 ( -1.758 13.400 0.245) 13.517 2.475 ( -3.848 1.681 0.513) 4.230 2.651 ( -8.504 7.484 -2.472) 11.595 2.868 ( -4.724 0.204 -3.894) 6.125 2.942 ( -2.821 9.084 3.352) 10.085 3.562 ( -4.439 9.500 3.367) 11.013 3.921 ( 8.271 9.137 -3.681) 12.862 5.627 ( -10.712 7.189 -2.753) 13.192 5.832 ( -2.311 6.307 3.929) 7.782 8.812 ( -10.122 -17.410 -0.188) 20.140 9.186 ( -11.871 -17.582 -0.361) 21.218 9.449 ( 19.820 -18.315 -2.850) 27.137 9.929 ( 23.205 -28.972 0.100) 37.120 14.581 ( -8.680 21.050 6.673) 23.727 14.706 ( -2.313 17.567 -0.411) 17.724 ======================= Grid point 118 (52/126) ======================= q-point: ( 0.08 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.878 ( 8.899 21.702 0.000) 23.455 2.038 ( 14.979 4.886 -0.000) 15.756 2.599 ( -1.037 -2.351 -0.000) 2.570 2.654 ( 2.158 12.621 0.000) 12.804 2.804 ( 0.909 7.080 0.000) 7.139 3.519 ( 8.769 -0.564 -0.000) 8.787 3.688 ( 10.248 -6.061 -0.000) 11.906 5.086 ( 7.716 16.194 0.000) 17.938 5.740 ( 4.953 5.368 0.000) 7.304 8.927 ( -9.165 4.515 0.000) 10.217 9.324 ( -22.130 14.657 0.000) 26.543 10.062 ( -12.765 -19.389 -0.000) 23.214 11.003 ( -28.359 -21.863 0.000) 35.809 14.158 ( 23.109 9.850 -0.000) 25.120 14.289 ( 18.430 3.906 -0.000) 18.840 ======================= Grid point 119 (53/126) ======================= q-point: ( 0.08 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.493 ( 0.047 -0.343 -0.301) 0.459 2.626 ( 0.597 10.164 -0.007) 10.181 2.784 ( 7.286 2.803 -0.900) 7.858 2.861 ( 10.623 10.823 2.992) 15.458 3.164 ( 4.756 7.827 -0.175) 9.160 3.779 ( 0.439 4.020 -3.816) 5.560 3.964 ( -1.239 5.009 4.437) 6.806 5.807 ( 9.302 11.283 -0.232) 14.625 6.005 ( 0.512 4.882 -1.377) 5.098 8.492 ( 6.957 -12.045 -0.174) 13.911 8.883 ( 3.512 -11.293 0.864) 11.858 9.024 ( -17.015 -17.972 1.570) 24.799 9.390 ( -20.679 -24.145 -0.288) 31.791 14.992 ( 2.950 11.649 0.564) 12.030 15.044 ( 5.763 13.366 -3.783) 15.039 ======================= Grid point 120 (54/126) ======================= q-point: ( 0.08 -0.58 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.417 ( -7.160 7.160 -0.145) 10.127 2.586 ( -4.619 4.619 1.416) 6.684 2.600 ( -6.369 6.369 -1.684) 9.163 2.798 ( -4.991 4.991 -5.538) 8.972 2.999 ( -10.160 10.160 1.290) 14.427 3.619 ( -5.186 5.186 5.067) 8.914 4.121 ( 2.093 -2.093 -5.989) 6.680 5.568 ( -12.425 12.425 0.225) 17.573 5.889 ( -5.885 5.885 3.427) 9.001 8.473 ( 5.322 -5.322 -0.016) 7.526 8.902 ( 2.586 -2.586 -1.332) 3.892 9.464 ( 20.878 -20.878 -3.878) 29.780 9.867 ( 25.818 -25.818 0.175) 36.513 14.713 ( -14.871 14.871 7.834) 22.443 14.863 ( -9.990 9.990 0.669) 14.143 ======================= Grid point 122 (55/126) ======================= q-point: ( 0.08 -0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.380 ( 13.744 0.444 -0.000) 13.751 2.471 ( 6.332 11.115 0.000) 12.793 2.568 ( 5.882 3.890 -0.000) 7.052 2.817 ( -1.240 4.238 0.000) 4.416 3.038 ( 5.863 6.025 0.000) 8.407 3.711 ( 10.444 1.756 -0.000) 10.591 3.743 ( 7.151 -6.251 -0.000) 9.498 5.560 ( 11.619 10.091 -0.000) 15.389 5.925 ( 4.587 1.287 -0.000) 4.764 8.807 ( -16.589 10.751 0.000) 19.768 9.178 ( -19.124 12.230 0.000) 22.700 9.379 ( -17.481 -16.887 0.000) 24.305 9.931 ( -28.573 -23.072 0.000) 36.725 14.691 ( 17.317 -0.481 -0.000) 17.324 14.748 ( 19.535 4.484 -0.000) 20.043 ======================= Grid point 123 (56/126) ======================= q-point: ( 0.08 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.471 ( -0.461 -0.353 0.513) 0.775 2.789 ( 0.027 5.301 0.065) 5.302 2.845 ( -0.040 0.076 -0.066) 0.108 3.302 ( -0.308 9.147 -1.035) 9.211 3.388 ( 6.467 9.309 1.005) 11.380 3.701 ( -5.881 -3.913 -0.524) 7.084 4.107 ( 1.749 3.978 0.200) 4.350 6.059 ( -3.209 3.987 1.028) 5.220 6.112 ( 1.791 6.369 -1.064) 6.701 8.461 ( -9.689 -6.801 0.574) 11.852 8.488 ( 10.776 -7.041 -0.517) 12.883 8.701 ( 4.597 -13.255 0.635) 14.044 8.733 ( -4.110 -13.053 -0.663) 13.701 15.197 ( -1.680 6.891 2.191) 7.424 15.305 ( -0.457 6.845 -2.179) 7.198 ======================= Grid point 126 (57/126) ======================= q-point: ( 0.08 -0.08 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.476 ( -0.690 -1.153 -0.000) 1.344 2.628 ( 10.309 -0.240 -0.000) 10.312 2.844 ( 0.188 -0.585 -0.000) 0.614 3.078 ( 15.101 9.075 -0.000) 17.618 3.203 ( 6.260 -1.564 -0.000) 6.452 3.708 ( 2.607 -7.476 -0.000) 7.917 3.991 ( 7.347 5.562 -0.000) 9.215 5.934 ( 11.042 2.802 -0.000) 11.392 5.964 ( 4.376 -5.480 -0.000) 7.013 8.696 ( -16.263 -13.787 0.000) 21.321 8.740 ( -16.349 16.176 0.000) 23.000 9.031 ( -19.384 12.037 0.000) 22.817 9.066 ( -18.504 -10.959 0.000) 21.506 14.963 ( 13.780 -4.353 -0.000) 14.452 15.119 ( 13.473 -1.313 -0.000) 13.537 ======================= Grid point 130 (58/126) ======================= q-point: ( 0.08 -0.33 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.843 ( 9.371 0.390 -0.023) 9.379 2.476 ( 1.302 -0.747 -1.623) 2.211 2.577 ( 0.109 4.923 0.863) 4.999 2.704 ( 0.887 -6.008 -2.554) 6.589 3.035 ( -1.424 3.924 3.660) 5.551 3.136 ( 11.185 -5.529 0.189) 12.478 3.289 ( 10.420 1.072 1.010) 10.524 5.452 ( 2.992 3.212 -4.767) 6.480 5.845 ( -0.627 -0.706 3.332) 3.463 9.551 ( -5.680 -14.086 -0.607) 15.200 9.595 ( -6.398 17.828 0.580) 18.950 10.655 ( -23.926 -20.566 -0.133) 31.551 10.664 ( -23.515 20.598 0.100) 31.261 13.730 ( 19.425 -10.785 -2.962) 22.415 13.882 ( 18.429 2.943 2.982) 18.899 ======================= Grid point 131 (59/126) ======================= q-point: ( 0.08 0.92 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.455 ( 0.281 -0.281 -0.000) 0.398 2.776 ( 3.330 -3.330 -0.000) 4.710 2.798 ( 2.626 -2.626 -0.000) 3.713 3.249 ( 5.627 -5.627 -0.000) 7.957 3.419 ( 8.501 -8.501 -0.000) 12.022 3.573 ( 1.034 -1.034 -0.000) 1.462 4.140 ( -0.932 0.932 0.000) 1.318 5.940 ( 6.731 -6.731 -0.000) 9.519 6.083 ( 5.261 -5.261 -0.000) 7.441 8.349 ( -0.259 0.259 0.000) 0.367 8.766 ( -14.900 14.900 0.000) 21.072 8.766 ( -5.558 5.558 0.000) 7.860 8.928 ( -18.005 18.005 0.000) 25.464 15.061 ( 8.944 -8.944 -0.000) 12.649 15.243 ( 7.249 -7.249 -0.000) 10.252 ======================= Grid point 135 (60/126) ======================= q-point: ( 0.08 0.67 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.088 ( 13.350 -0.360 0.113) 13.356 2.432 ( 2.047 -6.781 -0.244) 7.087 2.536 ( 6.813 -7.657 0.205) 10.251 2.723 ( 3.886 -3.544 -2.670) 5.898 2.987 ( -1.813 -3.171 4.796) 6.029 3.284 ( 12.149 -4.756 -2.026) 13.203 3.704 ( 15.279 9.877 0.902) 18.215 5.560 ( 5.824 -2.597 -1.130) 6.476 5.698 ( -0.345 -10.827 0.969) 10.876 9.118 ( -10.872 -10.067 0.379) 14.822 9.646 ( -26.999 -18.970 -0.182) 32.998 9.839 ( -14.117 23.770 2.377) 27.748 10.550 ( -30.786 23.226 0.132) 38.565 13.963 ( 26.169 -13.862 -5.712) 30.159 14.316 ( 20.542 -1.888 0.262) 20.630 ======================= Grid point 139 (61/126) ======================= q-point: ( 0.08 0.67 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.268 ( 10.515 -9.065 3.088) 14.222 2.420 ( 7.836 -1.361 0.531) 7.971 2.533 ( 3.479 -5.187 -1.502) 6.423 2.713 ( 11.935 -11.254 -1.808) 16.504 2.852 ( 0.267 -7.287 3.359) 8.029 3.400 ( 8.459 -5.290 -2.797) 10.361 4.181 ( 7.614 9.529 3.334) 12.645 5.372 ( 5.760 -18.013 1.325) 18.958 5.670 ( 7.823 -5.442 -3.523) 10.160 8.693 ( -15.039 -1.766 0.194) 15.144 9.018 ( -7.163 -5.607 0.450) 9.108 9.994 ( -21.972 26.368 4.201) 34.579 10.423 ( -28.640 24.849 0.054) 37.918 14.160 ( 23.781 -18.200 -7.304) 30.824 14.584 ( 15.028 -8.156 -1.024) 17.129 ======================= Grid point 142 (62/126) ======================= q-point: ( 0.08 0.42 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.583 ( 2.686 -14.590 12.151) 19.176 1.707 ( 9.578 -12.122 6.824) 16.889 2.272 ( 2.193 -8.525 -4.921) 10.085 2.603 ( 2.914 -15.919 2.869) 16.436 2.664 ( -2.250 3.751 -7.959) 9.082 2.912 ( 6.892 -9.720 -6.058) 13.367 3.689 ( 15.477 6.227 1.914) 16.792 4.809 ( -1.126 -23.421 6.676) 24.380 5.495 ( 1.404 -0.110 -5.117) 5.307 9.004 ( -2.805 -1.604 0.593) 3.286 9.444 ( -19.208 -14.522 -0.049) 24.080 11.067 ( -7.043 27.392 15.625) 32.312 11.902 ( -18.831 15.681 0.575) 24.511 12.896 ( 23.434 -22.722 -20.675) 38.638 13.930 ( 10.070 0.576 1.851) 10.255 ======================= Grid point 146 (63/126) ======================= q-point: ( 0.08 0.42 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.452 ( 9.041 -9.041 15.193) 19.857 1.642 ( 15.383 -15.383 6.201) 22.621 2.337 ( 9.873 -9.873 6.501) 15.401 2.338 ( 5.160 -5.160 -4.670) 8.664 2.687 ( -2.371 2.371 -9.401) 9.981 2.880 ( 11.402 -11.402 -6.139) 17.254 4.116 ( 3.958 -3.958 6.653) 8.694 4.368 ( 14.655 -14.655 0.647) 20.735 5.521 ( 0.090 -0.090 -5.597) 5.598 8.945 ( -0.807 0.807 0.201) 1.159 9.033 ( -5.085 5.085 -0.035) 7.191 11.305 ( -17.062 17.062 18.055) 30.137 11.825 ( -18.385 18.385 0.311) 26.002 12.935 ( 25.026 -25.026 -21.388) 41.353 14.064 ( 4.026 -4.026 3.102) 6.484 ======================= Grid point 152 (64/126) ======================= q-point: ( 0.12 -0.12 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.228 ( -24.477 -0.000 0.000) 24.477 1.450 ( -14.255 -0.000 0.000) 14.255 2.397 ( -6.418 -0.000 0.000) 6.418 2.500 ( -24.826 -0.000 0.000) 24.826 2.697 ( 3.065 0.000 -0.000) 3.065 3.214 ( -5.336 -0.000 0.000) 5.336 3.484 ( 4.922 0.000 -0.000) 4.922 4.583 ( -20.178 -0.000 0.000) 20.178 5.604 ( 2.332 0.000 -0.000) 2.332 9.023 ( -1.684 -0.000 0.000) 1.684 9.658 ( -16.390 -0.000 0.000) 16.390 10.760 ( 22.672 0.000 -0.000) 22.672 12.112 ( 14.894 0.000 -0.000) 14.894 13.241 ( -13.972 -0.000 0.000) 13.972 13.613 ( -10.363 -0.000 0.000) 10.363 ======================= Grid point 153 (65/126) ======================= q-point: ( 0.12 0.12 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.361 ( -0.000 -0.000 18.281) 18.281 0.361 ( -0.000 -0.000 18.281) 18.281 0.755 ( -0.000 -0.000 38.546) 38.546 2.244 ( 0.000 0.000 -4.360) 4.360 2.244 ( 0.000 0.000 -4.360) 4.360 3.597 ( 0.000 0.000 -5.214) 5.214 3.643 ( -0.000 -0.000 0.921) 0.921 3.643 ( -0.000 -0.000 0.921) 0.921 5.866 ( 0.000 0.000 -3.102) 3.102 9.068 ( -0.000 -0.000 0.209) 0.209 9.144 ( -0.000 -0.000 1.003) 1.003 9.144 ( -0.000 -0.000 1.003) 1.003 12.590 ( -0.000 -0.000 0.071) 0.071 12.590 ( -0.000 -0.000 0.071) 0.071 15.513 ( -0.000 -0.000 0.108) 0.108 ======================= Grid point 154 (66/126) ======================= q-point: ( 0.12 0.38 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.570 ( 15.901 0.000 13.813) 21.062 1.592 ( 10.386 0.000 6.664) 12.340 2.266 ( 8.836 0.000 -6.188) 10.788 2.544 ( 19.158 0.000 0.394) 19.162 2.694 ( -2.750 0.000 -8.673) 9.099 2.850 ( 7.532 0.000 -2.816) 8.041 3.511 ( -5.023 -0.000 1.072) 5.136 4.823 ( 23.204 0.000 7.542) 24.399 5.482 ( -0.732 0.000 -5.230) 5.281 9.035 ( 1.981 0.000 0.443) 2.030 9.682 ( 16.029 0.000 0.955) 16.058 11.124 ( -23.721 -0.000 15.014) 28.073 12.120 ( -14.811 -0.000 0.321) 14.815 12.621 ( 22.335 0.000 -21.900) 31.280 13.816 ( -4.473 -0.000 3.522) 5.693 ======================= Grid point 155 (67/126) ======================= q-point: ( 0.12 -0.38 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.742 ( -0.597 -0.000 0.007) 0.597 2.466 ( 0.614 0.000 -0.747) 0.967 2.579 ( -2.052 -0.000 1.389) 2.478 2.705 ( 1.926 0.000 -3.820) 4.278 3.005 ( 8.252 0.000 -0.076) 8.252 3.055 ( -7.836 -0.000 0.071) 7.836 3.170 ( 2.534 0.000 4.991) 5.597 5.422 ( -3.070 -0.000 -5.124) 5.974 5.852 ( 0.011 -0.000 3.491) 3.491 9.609 ( 13.531 0.000 -0.549) 13.542 9.661 ( -17.381 -0.000 0.494) 17.388 10.927 ( 16.092 0.000 -0.003) 16.092 10.929 ( -16.555 -0.000 0.003) 16.555 13.506 ( 12.068 0.000 -3.216) 12.489 13.671 ( -3.565 -0.000 3.216) 4.802 ======================= Grid point 165 (68/126) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.791 ( 16.132 16.132 5.015) 23.359 2.165 ( 13.070 13.070 2.200) 18.614 2.562 ( 4.206 4.206 0.473) 5.967 2.618 ( -1.253 -1.253 0.584) 1.866 2.671 ( 7.797 7.797 -2.383) 11.281 3.497 ( 6.669 6.669 -9.455) 13.355 4.014 ( 0.112 0.112 9.614) 9.615 4.982 ( 15.411 15.411 0.464) 21.799 5.721 ( 5.285 5.285 -3.180) 8.122 8.742 ( -7.185 -7.185 0.321) 10.167 8.947 ( -0.854 -0.854 0.138) 1.215 10.206 ( -19.891 -19.891 7.011) 28.990 10.925 ( -24.809 -24.809 0.131) 35.086 14.195 ( 18.972 18.972 -10.171) 28.693 14.445 ( 11.698 11.698 -0.360) 16.547 ======================= Grid point 166 (69/126) ======================= q-point: ( 0.12 -0.62 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.380 ( 0.000 13.690 0.000) 13.690 2.503 ( 0.000 -0.857 0.000) 0.857 2.817 ( 0.000 4.979 0.000) 4.979 2.869 ( -0.000 7.045 0.000) 7.045 2.962 ( 0.000 6.685 0.000) 6.685 3.639 ( -0.000 8.889 0.000) 8.889 3.803 ( 0.000 10.908 0.000) 10.908 5.749 ( 0.000 8.490 0.000) 8.490 5.848 ( 0.000 4.263 0.000) 4.263 9.069 ( -0.000 -17.798 0.000) 17.798 9.096 ( 0.000 -17.392 -0.000) 17.392 9.489 ( 0.000 -25.401 0.000) 25.401 9.506 ( -0.000 -25.691 0.000) 25.691 14.691 ( -0.000 19.841 0.000) 19.841 14.707 ( 0.000 19.523 -0.000) 19.523 ======================= Grid point 169 (70/126) ======================= q-point: ( 0.12 -0.12 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.759 ( 3.090 23.604 0.000) 23.805 1.765 ( 10.590 5.442 -0.000) 11.906 2.604 ( 2.176 12.464 0.000) 12.653 2.620 ( -0.982 -2.940 -0.000) 3.100 2.814 ( -1.103 7.095 0.000) 7.180 3.359 ( 6.171 0.437 -0.000) 6.187 3.472 ( 9.404 -6.701 -0.000) 11.547 4.982 ( 2.858 16.102 0.000) 16.353 5.666 ( 2.307 5.861 0.000) 6.298 9.062 ( -4.393 6.387 0.000) 7.752 9.795 ( -20.743 19.070 0.000) 28.177 10.259 ( -6.450 -19.853 -0.000) 20.875 11.529 ( -21.279 -19.349 0.000) 28.760 13.705 ( 19.135 9.609 -0.000) 21.412 13.922 ( 15.808 2.267 -0.000) 15.970 ======================= Grid point 170 (71/126) ======================= q-point: ( 0.12 0.12 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.417 ( 10.431 10.431 -0.058) 14.752 2.573 ( 7.089 7.089 1.069) 10.082 2.597 ( 4.134 4.134 0.257) 5.852 2.720 ( 3.611 3.611 2.261) 5.585 3.020 ( 8.487 8.487 -0.779) 12.028 3.723 ( 4.695 4.695 -5.699) 8.751 3.994 ( -0.570 -0.570 6.867) 6.914 5.572 ( 13.032 13.032 -0.165) 18.431 5.948 ( 4.784 4.784 -2.360) 7.165 8.472 ( -5.166 -5.166 0.020) 7.306 8.879 ( -2.814 -2.814 0.936) 4.088 9.397 ( -19.314 -19.314 2.742) 27.451 9.870 ( -25.630 -25.630 -0.123) 36.247 14.845 ( 12.371 12.371 -4.808) 18.144 14.878 ( 9.571 9.571 -1.137) 13.584 ======================= Grid point 171 (72/126) ======================= q-point: ( 0.12 -0.62 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.481 ( -0.848 0.051 0.940) 1.267 2.624 ( -0.622 10.427 0.198) 10.447 2.772 ( -7.144 2.440 0.292) 7.555 2.940 ( -7.981 8.459 -5.127) 12.710 3.161 ( -4.564 11.084 0.149) 11.988 3.700 ( -3.168 3.786 4.378) 6.598 4.046 ( 4.275 3.626 -3.835) 6.791 5.802 ( -9.656 9.364 0.228) 13.453 5.972 ( -1.798 6.663 1.931) 7.167 8.488 ( -6.611 -12.213 0.239) 13.890 8.905 ( -3.156 -10.933 -1.215) 11.444 9.062 ( 18.302 -18.524 -2.204) 26.133 9.383 ( 20.884 -24.387 0.406) 32.110 14.945 ( -7.916 14.465 5.460) 17.370 15.011 ( -4.469 12.170 -0.883) 12.994 ======================= Grid point 173 (73/126) ======================= q-point: ( 0.12 -0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.085 ( 14.451 0.738 -0.000) 14.470 2.296 ( 7.024 18.587 0.000) 19.870 2.549 ( -0.470 -2.571 -0.000) 2.614 2.841 ( -0.750 0.744 0.000) 1.057 2.935 ( 4.146 9.140 0.000) 10.036 3.493 ( 10.150 -0.841 -0.000) 10.184 3.549 ( 11.372 -7.463 -0.000) 13.602 5.360 ( 7.593 10.422 0.000) 12.895 5.847 ( 2.835 4.105 0.000) 4.989 9.094 ( -10.982 11.918 0.000) 16.206 9.669 ( -27.697 18.906 0.000) 33.534 9.688 ( -12.368 -17.158 -0.000) 21.151 10.542 ( -30.356 -23.087 0.000) 38.138 14.295 ( 20.838 -3.227 -0.000) 21.086 14.303 ( 23.304 4.485 -0.000) 23.732 ======================= Grid point 174 (74/126) ======================= q-point: ( 0.12 0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.482 ( -0.594 -0.594 0.127) 0.849 2.776 ( 3.142 3.142 0.390) 4.460 2.803 ( 2.250 2.250 -0.429) 3.210 3.134 ( 13.070 13.070 0.131) 18.484 3.299 ( 4.751 4.751 2.044) 7.023 3.792 ( -2.359 -2.359 -2.799) 4.355 4.052 ( 3.610 3.610 1.953) 5.466 6.010 ( 7.925 7.925 -1.174) 11.269 6.076 ( 1.579 1.579 0.018) 2.233 8.367 ( 0.168 0.168 -0.277) 0.365 8.701 ( -13.477 -13.477 1.105) 19.091 8.713 ( -5.052 -5.052 0.900) 7.201 8.957 ( -17.399 -17.399 -0.496) 24.611 15.162 ( 5.031 5.031 1.326) 7.237 15.245 ( 6.368 6.368 -3.043) 9.506 ======================= Grid point 177 (75/126) ======================= q-point: ( 0.12 -0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.379 ( 13.705 -0.364 -0.000) 13.710 2.491 ( -0.615 -1.808 -0.000) 1.910 2.790 ( 12.362 9.515 -0.000) 15.599 2.824 ( 2.340 -3.581 -0.000) 4.278 3.094 ( 3.502 -0.631 -0.000) 3.558 3.600 ( 7.935 -7.417 -0.000) 10.862 3.799 ( 11.474 7.238 -0.000) 13.567 5.701 ( 11.000 3.694 -0.000) 11.604 5.891 ( 2.434 -4.995 -0.000) 5.557 9.063 ( -17.766 -14.029 0.000) 22.637 9.103 ( -17.466 17.764 0.000) 24.912 9.493 ( -26.270 18.593 0.000) 32.184 9.502 ( -24.764 -18.404 0.000) 30.854 14.616 ( 20.037 -6.823 -0.000) 21.167 14.782 ( 19.309 -0.955 -0.000) 19.332 ======================= Grid point 178 (76/126) ======================= q-point: ( 0.12 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.467 ( -0.000 -0.000 0.545) 0.545 2.839 ( -0.000 -0.000 0.237) 0.237 2.851 ( -0.000 -0.000 -0.230) 0.230 3.396 ( -0.000 -0.000 3.468) 3.468 3.566 ( -0.000 -0.000 -3.470) 3.470 3.582 ( -0.000 -0.000 -0.788) 0.788 4.149 ( -0.000 -0.000 0.353) 0.353 6.102 ( -0.000 -0.000 1.604) 1.604 6.179 ( -0.000 -0.000 -1.532) 1.532 8.406 ( -0.000 -0.000 0.604) 0.604 8.435 ( -0.000 -0.000 -0.570) 0.570 8.542 ( -0.000 -0.000 0.775) 0.775 8.580 ( -0.000 -0.000 -0.772) 0.772 15.267 ( -0.000 -0.000 2.187) 2.187 15.375 ( -0.000 -0.000 -2.171) 2.171 ======================= Grid point 183 (77/126) ======================= q-point: (-0.88 -0.13 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.453 ( -0.006 -1.041 -0.000) 1.041 2.616 ( 10.583 -1.230 -0.000) 10.654 2.772 ( 1.936 -6.188 -0.000) 6.484 3.114 ( 6.498 -6.454 -0.000) 9.159 3.150 ( 14.880 -3.217 -0.000) 15.224 3.563 ( 2.157 -5.403 -0.000) 5.817 4.126 ( 2.985 7.192 0.000) 7.787 5.799 ( 6.306 -10.440 -0.000) 12.196 5.924 ( 9.705 -3.555 -0.000) 10.336 8.482 ( -12.471 -6.139 0.000) 13.900 8.934 ( -10.436 -2.653 0.000) 10.769 9.116 ( -19.325 20.152 0.000) 27.921 9.373 ( -24.717 21.165 0.000) 32.540 14.808 ( 15.901 -10.853 -0.000) 19.252 15.035 ( 13.041 -6.800 -0.000) 14.707 ======================= Grid point 187 (78/126) ======================= q-point: ( 0.12 0.62 -0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.852 ( 8.939 0.446 0.450) 8.961 2.386 ( 2.188 -13.199 2.131) 13.548 2.442 ( 1.933 -2.714 -3.121) 4.565 2.706 ( -1.551 -5.345 -2.487) 6.096 2.992 ( 6.295 -1.466 2.254) 6.845 3.072 ( 2.854 -4.185 0.289) 5.074 3.403 ( 12.831 8.103 0.619) 15.188 5.470 ( 2.841 -1.088 -2.947) 4.235 5.724 ( -1.489 -11.118 3.423) 11.728 9.276 ( -4.959 -11.406 0.157) 12.438 10.051 ( -7.720 24.964 3.322) 26.341 10.206 ( -23.533 -20.550 -0.340) 31.245 11.120 ( -22.895 21.939 0.204) 31.710 13.451 ( 21.793 -16.478 -6.762) 28.146 13.918 ( 16.767 0.707 0.362) 16.786 ======================= Grid point 192 (79/126) ======================= q-point: ( 0.12 0.62 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.050 ( 10.491 -4.784 2.333) 11.763 2.234 ( 8.535 -8.901 5.485) 13.497 2.451 ( 5.883 -4.013 -5.792) 9.179 2.553 ( 2.740 -9.823 -2.340) 10.463 2.877 ( -2.075 -7.727 3.067) 8.568 3.192 ( 11.272 -5.372 -2.116) 12.665 3.913 ( 17.065 10.189 1.700) 19.948 5.336 ( -1.264 -19.517 3.939) 19.950 5.530 ( 5.524 -4.474 -4.135) 8.223 8.971 ( -9.240 -4.230 0.736) 10.189 9.294 ( -21.421 -14.945 -0.518) 26.124 10.395 ( -16.689 30.342 5.720) 35.098 11.019 ( -28.907 22.358 0.329) 36.546 13.618 ( 28.630 -20.201 -9.105) 36.203 14.251 ( 17.085 -4.253 -1.067) 17.639 ======================= Grid point 196 (80/126) ======================= q-point: ( 0.12 0.62 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.058 ( 10.012 -10.012 6.979) 15.785 2.310 ( 11.642 -11.642 4.844) 17.162 2.459 ( 0.796 -0.796 -5.749) 5.858 2.515 ( 8.517 -8.517 -5.082) 13.073 2.715 ( 4.363 -4.363 3.310) 7.002 3.254 ( 9.263 -9.263 -2.392) 13.317 4.309 ( -0.488 0.488 4.367) 4.421 5.005 ( 15.160 -15.160 0.462) 21.444 5.552 ( 5.595 -5.595 -3.701) 8.736 8.752 ( -7.543 7.543 0.107) 10.668 8.958 ( 0.304 -0.304 0.345) 0.551 10.554 ( -27.537 27.537 7.279) 39.618 10.932 ( -25.034 25.034 0.131) 35.404 13.715 ( 25.454 -25.454 -9.932) 37.343 14.388 ( 10.823 -10.823 -1.476) 15.377 ======================= Grid point 199 (81/126) ======================= q-point: ( 0.12 0.38 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.322 ( 3.983 -10.720 17.627) 21.012 1.381 ( 9.144 -18.460 8.271) 22.199 2.110 ( 7.516 -13.763 6.107) 16.829 2.262 ( 6.499 -10.469 -2.317) 12.538 2.620 ( 5.421 -11.664 -17.072) 21.375 2.828 ( -4.150 5.771 0.847) 7.158 3.802 ( 17.406 4.849 1.975) 18.177 4.322 ( -2.083 -23.487 4.004) 23.916 5.529 ( -0.619 3.156 -6.227) 7.008 8.994 ( -2.968 -0.049 0.184) 2.974 9.218 ( -12.371 -6.968 0.397) 14.204 11.358 ( 11.876 -9.538 6.059) 16.393 12.172 ( -14.301 11.619 -0.440) 18.431 12.547 ( 10.788 -4.997 -13.676) 18.121 14.041 ( -1.725 12.980 9.937) 16.438 ======================= Grid point 205 (82/126) ======================= q-point: ( 0.17 -0.17 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.649 ( -5.835 -0.000 0.000) 5.835 1.731 ( -24.373 -0.000 0.000) 24.373 2.580 ( -11.073 -0.000 0.000) 11.073 2.632 ( 3.236 0.000 -0.000) 3.236 2.828 ( -7.630 -0.000 0.000) 7.630 3.292 ( -1.671 -0.000 0.000) 1.671 3.365 ( 6.716 0.000 -0.000) 6.716 4.955 ( -15.850 -0.000 0.000) 15.850 5.643 ( -5.970 -0.000 0.000) 5.970 9.107 ( -6.960 -0.000 0.000) 6.960 10.033 ( -20.112 -0.000 0.000) 20.112 10.325 ( 20.034 0.000 -0.000) 20.034 11.770 ( 18.469 0.000 -0.000) 18.469 13.487 ( -9.787 -0.000 0.000) 9.787 13.738 ( -1.775 -0.000 0.000) 1.775 ======================= Grid point 207 (83/126) ======================= q-point: ( 0.17 0.33 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 326 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.281 ( 12.897 0.000 17.698) 21.899 1.287 ( 18.426 0.000 9.697) 20.822 2.047 ( 26.635 0.000 10.391) 28.590 2.156 ( 2.567 0.000 -7.551) 7.976 2.573 ( 12.974 0.000 -13.421) 18.667 2.891 ( -9.598 -0.000 -0.947) 9.644 3.597 ( -3.336 -0.000 1.142) 3.527 4.347 ( 22.591 0.000 4.514) 23.037 5.537 ( -4.463 -0.000 -6.438) 7.834 9.028 ( -0.929 -0.000 0.254) 0.963 9.402 ( 11.232 0.000 1.209) 11.297 11.132 ( 31.975 0.000 -5.659) 32.472 12.378 ( -10.312 -0.000 0.230) 10.314 12.409 ( -5.866 -0.000 -7.399) 9.442 14.077 ( -25.161 -0.000 14.067) 28.826 ======================= Grid point 208 (84/126) ======================= q-point: ( 0.17 0.58 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.755 ( -0.724 -0.000 0.635) 0.963 2.362 ( 14.091 0.000 2.717) 14.351 2.430 ( 1.678 0.000 -4.150) 4.476 2.755 ( 13.854 0.000 -1.074) 13.896 2.854 ( -6.468 -0.000 -2.702) 7.010 3.089 ( 5.560 0.000 3.720) 6.690 3.248 ( -8.764 -0.000 0.610) 8.785 5.442 ( 0.808 0.000 -3.399) 3.494 5.741 ( 10.912 0.000 4.093) 11.654 9.326 ( 11.922 0.000 0.041) 11.922 10.129 ( -26.588 -0.000 3.437) 26.810 10.480 ( 21.524 0.000 0.190) 21.525 11.377 ( -21.209 -0.000 0.183) 21.210 13.199 ( 17.949 0.000 -7.439) 19.430 13.725 ( -1.888 -0.000 0.445) 1.940 ======================= Grid point 223 (85/126) ======================= q-point: ( 0.17 -0.67 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 302 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.487 ( 0.000 -0.648 0.000) 0.648 2.629 ( 0.000 10.301 0.000) 10.301 2.845 ( 0.000 0.022 0.000) 0.022 3.053 ( 0.000 10.751 0.000) 10.751 3.187 ( 0.000 12.229 0.000) 12.229 3.741 ( 0.000 1.128 0.000) 1.128 3.990 ( 0.000 7.462 0.000) 7.462 5.930 ( 0.000 8.740 0.000) 8.740 5.964 ( -0.000 6.620 0.000) 6.620 8.709 ( -0.000 -15.876 0.000) 15.876 8.728 ( 0.000 -16.699 -0.000) 16.699 9.047 ( 0.001 -18.607 0.000) 18.607 9.050 ( -0.001 -19.299 -0.000) 19.299 15.035 ( -0.000 13.712 0.000) 13.712 15.047 ( 0.000 13.558 -0.000) 13.558 ======================= Grid point 226 (86/126) ======================= q-point: ( 0.17 -0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.827 ( 9.902 1.389 -0.000) 9.999 2.211 ( 1.685 19.963 0.000) 20.034 2.560 ( -0.509 -2.877 -0.000) 2.922 2.839 ( 0.807 -2.806 -0.000) 2.920 2.866 ( 2.610 10.952 0.000) 11.258 3.319 ( 9.807 -8.280 -0.000) 12.835 3.332 ( 5.067 -2.238 -0.000) 5.540 5.252 ( 3.241 10.176 0.000) 10.680 5.809 ( 1.032 6.647 0.000) 6.726 9.260 ( -5.452 13.186 0.000) 14.269 9.877 ( -6.175 -17.559 -0.000) 18.613 10.212 ( -22.660 21.557 0.000) 31.275 11.108 ( -22.902 -21.701 0.000) 31.550 13.852 ( 18.895 4.863 -0.000) 19.510 13.887 ( 17.355 -5.650 -0.000) 18.251 ======================= Grid point 228 (87/126) ======================= q-point: ( 0.17 -0.67 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 318 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.479 ( 0.122 -0.122 0.544) 0.571 2.785 ( -2.927 2.927 -0.534) 4.173 2.792 ( -2.705 2.705 0.643) 3.880 3.153 ( -10.492 10.492 -2.009) 14.973 3.349 ( -6.297 6.297 -2.882) 9.360 3.719 ( 1.289 -1.289 4.571) 4.921 4.094 ( -1.459 1.459 -2.104) 2.946 5.981 ( -7.450 7.450 1.662) 10.667 6.077 ( -3.138 3.138 -0.144) 4.440 8.360 ( -0.005 0.005 0.408) 0.409 8.728 ( 14.064 -14.064 -1.543) 19.949 8.735 ( 5.272 -5.272 -1.269) 7.563 8.945 ( 17.650 -17.650 0.700) 24.970 15.168 ( -7.402 7.402 4.097) 11.241 15.197 ( -5.980 5.980 -1.649) 8.617 ======================= Grid point 230 (88/126) ======================= q-point: ( 0.17 -0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.090 ( 13.931 -0.021 -0.000) 13.931 2.488 ( 1.355 -2.869 -0.000) 3.173 2.609 ( 4.452 10.626 0.000) 11.520 2.749 ( 4.307 -8.271 -0.000) 9.325 3.069 ( -0.348 2.434 0.000) 2.458 3.391 ( 12.136 -7.662 -0.000) 14.353 3.538 ( 13.329 5.917 -0.000) 14.583 5.508 ( 7.547 4.132 -0.000) 8.604 5.868 ( -0.059 -2.758 -0.000) 2.759 9.367 ( -11.768 -14.069 -0.000) 18.342 9.410 ( -12.310 18.931 0.000) 22.581 10.075 ( -30.180 -22.358 0.000) 37.560 10.087 ( -30.631 21.881 0.000) 37.644 14.162 ( 23.708 -9.652 -0.000) 25.598 14.348 ( 22.523 0.153 -0.000) 22.524 ======================= Grid point 235 (89/126) ======================= q-point: (-0.83 -0.17 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.367 ( 13.394 -1.051 -0.000) 13.435 2.451 ( 0.480 -1.976 -0.000) 2.034 2.687 ( 6.422 -8.849 -0.000) 10.933 2.866 ( 11.977 -2.824 -0.000) 12.305 3.029 ( 1.308 -5.264 -0.000) 5.424 3.465 ( 7.586 -5.297 -0.000) 9.252 3.990 ( 10.557 10.850 0.000) 15.138 5.711 ( 1.873 -12.624 -0.000) 12.763 5.715 ( 10.059 -2.076 -0.000) 10.271 8.817 ( -18.214 -9.579 0.000) 20.579 9.195 ( -16.144 -11.566 0.000) 19.860 9.519 ( -19.078 22.918 0.000) 29.820 9.926 ( -29.371 23.362 0.000) 37.529 14.414 ( 22.512 -12.914 -0.000) 25.953 14.717 ( 17.916 -5.285 -0.000) 18.679 ======================= Grid point 240 (90/126) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 201 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.435 ( 0.791 -0.791 -0.000) 1.119 2.528 ( 8.853 -8.853 -0.000) 12.521 2.646 ( 4.700 -4.700 -0.000) 6.647 2.962 ( 13.154 -13.154 -0.000) 18.602 2.972 ( 6.474 -6.474 -0.000) 9.155 3.485 ( 3.699 -3.699 -0.000) 5.231 4.250 ( -3.669 3.669 0.000) 5.188 5.563 ( 11.593 -11.593 -0.000) 16.394 5.803 ( 7.755 -7.755 -0.000) 10.967 8.473 ( -5.506 5.506 0.000) 7.786 8.935 ( -2.307 2.307 0.000) 3.262 9.560 ( -23.135 23.135 0.000) 32.718 9.863 ( -26.084 26.084 0.000) 36.888 14.518 ( 17.670 -17.670 -0.000) 24.988 14.847 ( 11.465 -11.465 -0.000) 16.215 ======================= Grid point 244 (91/126) ======================= q-point: ( 0.17 0.58 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.855 ( 7.862 -0.644 2.070) 8.155 2.111 ( 3.424 -12.665 7.278) 15.003 2.375 ( 0.601 -6.633 -6.861) 9.562 2.511 ( 2.796 -8.890 -4.075) 10.171 2.920 ( -1.785 -8.539 3.362) 9.349 2.982 ( 8.026 -3.694 -1.982) 9.054 3.570 ( 14.400 7.876 0.811) 16.433 5.377 ( -1.840 -16.439 5.011) 17.284 5.450 ( 2.239 -6.229 -3.826) 7.645 9.094 ( -3.741 -6.312 0.460) 7.351 9.786 ( -22.963 -18.888 -0.112) 29.733 10.658 ( -8.776 32.957 7.183) 34.854 11.548 ( -21.083 19.798 0.400) 28.924 13.051 ( 24.458 -23.014 -11.178) 35.395 13.921 ( 13.887 -0.012 -0.769) 13.908 ======================= Grid point 249 (92/126) ======================= q-point: ( 0.17 0.58 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.890 ( 6.246 -8.787 9.336) 14.262 2.053 ( 11.756 -12.355 5.517) 17.925 2.314 ( 9.817 -4.550 -4.278) 11.635 2.460 ( 0.410 -2.284 -9.084) 9.376 2.686 ( -0.335 -10.228 2.987) 10.660 3.037 ( 10.872 -9.590 -1.591) 14.584 4.106 ( 18.487 8.422 2.397) 20.456 4.868 ( -0.600 -25.279 2.374) 25.397 5.455 ( 3.735 -2.788 -3.834) 6.035 8.941 ( -5.766 0.897 0.728) 5.881 9.053 ( -14.041 -8.019 -0.589) 16.180 11.059 ( -20.536 33.702 10.402) 40.814 11.451 ( -25.534 19.811 0.694) 32.325 13.130 ( 31.126 -27.613 -13.178) 43.645 14.156 ( 11.410 -4.534 -0.978) 12.317 ======================= Grid point 256 (93/126) ======================= q-point: ( 0.17 0.33 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 318 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.031 ( 13.540 -13.540 10.898) 22.032 1.123 ( 9.703 -9.703 16.832) 21.717 1.748 ( 14.980 -14.980 20.818) 29.702 2.181 ( 2.568 -2.568 -6.156) 7.147 2.378 ( 9.457 -9.457 -14.097) 19.431 3.003 ( -10.249 10.249 -1.914) 14.621 3.862 ( 9.290 -9.290 0.861) 13.166 3.908 ( 5.808 -5.808 2.037) 8.462 5.609 ( -4.167 4.167 -6.179) 8.538 9.004 ( -2.134 2.134 0.065) 3.018 9.167 ( -1.243 1.243 0.931) 1.989 10.684 ( 45.326 -45.326 -14.385) 65.695 12.398 ( -9.473 9.473 0.196) 13.398 12.587 ( -1.892 1.892 -1.279) 2.966 14.505 ( -28.925 28.925 18.122) 44.740 ======================= Grid point 258 (94/126) ======================= q-point: ( 0.21 -0.21 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.719 ( -1.748 -0.000 0.000) 1.748 2.200 ( -20.878 -0.000 0.000) 20.878 2.566 ( 3.128 0.000 -0.000) 3.128 2.822 ( -12.037 -0.000 0.000) 12.037 2.841 ( 5.513 0.000 -0.000) 5.513 3.208 ( 8.788 0.000 -0.000) 8.788 3.283 ( 1.928 0.000 -0.000) 1.928 5.220 ( -9.985 -0.000 0.000) 9.985 5.799 ( -7.614 -0.000 0.000) 7.614 9.316 ( -13.644 -0.000 0.000) 13.644 9.940 ( 17.715 0.000 -0.000) 17.715 10.468 ( -22.235 -0.000 0.000) 22.235 11.366 ( 20.896 0.000 -0.000) 20.896 13.637 ( -5.058 -0.000 0.000) 5.058 13.686 ( 6.714 0.000 -0.000) 6.714 ======================= Grid point 260 (95/126) ======================= q-point: ( 0.21 0.29 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.903 ( 17.254 0.000 12.938) 21.566 0.974 ( 18.660 0.000 13.875) 23.253 1.596 ( 13.853 0.000 28.201) 31.420 2.131 ( 0.396 0.000 -7.392) 7.403 2.291 ( 13.207 0.000 -10.842) 17.087 3.155 ( -16.171 -0.000 -3.728) 16.596 3.648 ( -1.671 -0.000 1.187) 2.050 3.931 ( 17.754 0.000 0.638) 17.766 5.663 ( -7.880 -0.000 -5.432) 9.571 9.055 ( -1.329 -0.000 0.191) 1.343 9.228 ( 5.759 0.000 1.364) 5.918 10.047 ( 64.309 0.000 -14.750) 65.979 12.537 ( -5.286 -0.000 0.138) 5.287 12.558 ( -4.264 -0.000 -0.254) 4.271 14.883 ( -48.004 -0.000 15.969) 50.590 ======================= Grid point 261 (96/126) ======================= q-point: ( 0.21 0.54 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.768 ( -0.215 -0.000 2.288) 2.298 2.080 ( 13.064 0.000 7.667) 15.148 2.404 ( 1.122 0.000 -9.833) 9.897 2.447 ( 16.022 0.000 -2.472) 16.211 2.893 ( 3.836 0.000 -1.744) 4.214 2.945 ( 7.363 0.000 3.384) 8.103 3.408 ( -6.866 -0.000 0.655) 6.897 5.393 ( 9.642 0.000 2.597) 9.985 5.433 ( 12.520 0.000 -0.992) 12.559 9.133 ( 6.939 0.000 0.317) 6.947 10.059 ( 19.385 0.000 0.441) 19.390 10.747 ( -33.694 -0.000 8.042) 34.640 11.785 ( -18.521 -0.000 0.245) 18.523 12.766 ( 24.838 0.000 -12.503) 27.808 13.761 ( -2.180 -0.000 -0.553) 2.249 ======================= Grid point 280 (97/126) ======================= q-point: ( 0.21 -0.71 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.477 ( 0.000 -0.320 0.000) 0.320 2.790 ( 0.000 5.356 0.000) 5.356 2.844 ( 0.000 0.022 0.000) 0.022 3.290 ( 0.000 11.884 0.000) 11.884 3.400 ( 0.000 7.733 0.000) 7.733 3.695 ( 0.000 -5.308 0.000) 5.308 4.109 ( 0.000 4.140 0.000) 4.140 6.082 ( 0.000 5.581 -0.000) 5.581 6.089 ( -0.000 4.880 0.000) 4.880 8.473 ( -0.002 -6.657 0.000) 6.657 8.477 ( 0.002 -7.157 -0.000) 7.157 8.715 ( 0.000 -13.131 0.000) 13.131 8.718 ( -0.000 -13.197 -0.000) 13.197 15.246 ( 0.000 6.887 0.000) 6.887 15.256 ( 0.000 6.854 -0.000) 6.854 ======================= Grid point 283 (98/126) ======================= q-point: ( 0.21 -0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.843 ( 9.342 0.554 -0.000) 9.359 2.457 ( 0.658 -1.160 -0.000) 1.334 2.589 ( -1.011 10.020 0.000) 10.071 2.675 ( 2.562 -11.016 -0.000) 11.310 3.074 ( 0.536 6.893 0.000) 6.914 3.139 ( 11.277 -8.954 -0.000) 14.399 3.304 ( 8.144 0.798 -0.000) 8.183 5.397 ( 3.426 4.204 0.000) 5.423 5.881 ( -0.813 -0.585 0.000) 1.001 9.545 ( -5.712 -14.889 -0.000) 15.947 9.601 ( -6.335 20.181 0.000) 21.152 10.654 ( -23.990 -22.497 0.000) 32.888 10.665 ( -23.478 22.539 0.000) 32.546 13.699 ( 19.623 -12.516 -0.000) 23.275 13.913 ( 18.243 1.427 -0.000) 18.298 ======================= Grid point 288 (99/126) ======================= q-point: (-0.79 -0.21 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.089 ( 13.203 -0.084 -0.000) 13.203 2.422 ( 2.300 -3.559 -0.000) 4.238 2.543 ( 6.795 -10.978 -0.000) 12.910 2.697 ( 4.189 -2.766 -0.000) 5.020 3.043 ( -1.924 -4.295 -0.000) 4.706 3.260 ( 11.997 -4.685 -0.000) 12.880 3.713 ( 15.605 10.264 -0.000) 18.678 5.537 ( 7.048 -1.017 -0.000) 7.121 5.717 ( -1.908 -12.172 -0.000) 12.321 9.122 ( -10.808 -9.745 0.000) 14.553 9.644 ( -27.166 -19.535 0.000) 33.460 9.863 ( -14.181 25.495 0.000) 29.174 10.551 ( -30.861 23.268 0.000) 38.650 13.905 ( 26.663 -15.510 -0.000) 30.846 14.319 ( 20.526 -2.858 -0.000) 20.724 ======================= Grid point 293 (100/126) ======================= q-point: (-0.79 -0.21 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.306 ( 11.600 -5.942 -0.000) 13.033 2.413 ( 1.784 -1.648 -0.000) 2.428 2.523 ( 8.246 -5.747 -0.000) 10.051 2.690 ( 11.971 -13.007 -0.000) 17.677 2.892 ( 0.964 -7.738 -0.000) 7.798 3.371 ( 7.814 -4.908 -0.000) 9.228 4.214 ( 8.287 10.277 0.000) 13.202 5.386 ( 4.491 -18.659 -0.000) 19.192 5.633 ( 8.306 -5.470 -0.000) 9.945 8.695 ( -15.250 -1.821 0.000) 15.359 9.023 ( -6.711 -5.552 0.000) 8.710 10.037 ( -22.739 27.684 0.000) 35.826 10.424 ( -28.763 24.915 0.000) 38.054 14.085 ( 24.638 -19.475 -0.000) 31.405 14.573 ( 15.181 -8.626 -0.000) 17.461 ======================= Grid point 302 (101/126) ======================= q-point: ( 0.21 0.54 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.791 ( 4.305 -6.211 8.573) 11.428 1.871 ( 5.011 -12.374 9.945) 16.648 2.165 ( 4.035 -8.674 -5.521) 11.046 2.416 ( 4.009 -3.969 -13.711) 14.826 2.691 ( 0.151 -13.221 4.849) 14.083 2.872 ( 4.214 -6.022 -0.850) 7.399 3.716 ( 16.598 6.352 0.953) 17.798 4.915 ( -2.426 -25.524 3.959) 25.943 5.402 ( 1.586 -0.715 -4.001) 4.363 9.014 ( -2.536 -1.865 0.370) 3.170 9.444 ( -20.257 -14.303 -0.036) 24.798 11.359 ( -8.368 32.556 13.456) 36.207 11.917 ( -18.105 15.652 1.049) 23.955 12.514 ( 26.156 -27.821 -17.463) 41.990 13.948 ( 8.129 4.042 0.282) 9.083 ======================= Grid point 307 (102/126) ======================= q-point: ( 0.21 0.54 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.740 ( 5.685 -5.685 14.268) 16.377 1.761 ( 13.987 -13.987 5.581) 20.554 2.243 ( 5.541 -5.541 -4.647) 9.111 2.388 ( 4.100 -4.100 -12.458) 13.741 2.498 ( 7.885 -7.885 4.193) 11.913 2.853 ( 6.319 -6.320 -0.384) 8.945 4.210 ( 5.331 -5.331 3.123) 8.161 4.379 ( 14.684 -14.684 0.471) 20.772 5.421 ( 0.620 -0.620 -4.184) 4.274 8.947 ( -0.365 0.365 -0.022) 0.516 9.035 ( -5.621 5.621 0.139) 7.951 11.654 ( -17.380 17.380 17.336) 30.077 11.831 ( -18.376 18.376 0.219) 25.989 12.532 ( 26.932 -26.932 -19.495) 42.786 14.099 ( 0.087 -0.087 0.848) 0.857 ======================= Grid point 312 (103/126) ======================= q-point: ( 0.25 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.742 ( -0.844 -0.000 0.000) 0.844 2.456 ( 1.515 0.000 -0.000) 1.515 2.610 ( -12.609 -0.000 0.000) 12.609 2.649 ( 11.955 0.000 -0.000) 11.955 3.004 ( 11.282 0.000 -0.000) 11.282 3.055 ( -10.693 -0.000 0.000) 10.693 3.228 ( 3.516 0.000 -0.000) 3.516 5.363 ( -4.183 -0.000 0.000) 4.183 5.891 ( -0.253 -0.000 0.000) 0.253 9.603 ( 15.221 0.000 -0.000) 15.221 9.666 ( -20.663 -0.000 0.000) 20.663 10.926 ( 21.933 0.000 -0.000) 21.933 10.929 ( -22.588 -0.000 0.000) 22.588 13.473 ( 13.965 0.000 -0.000) 13.965 13.704 ( -1.940 -0.000 0.000) 1.940 ======================= Grid point 314 (104/126) ======================= q-point: ( 0.25 0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.697 ( -0.000 -0.000 16.195) 16.195 0.697 ( -0.000 -0.000 16.195) 16.195 1.478 ( -0.000 -0.000 36.001) 36.001 2.128 ( 0.000 0.000 -7.261) 7.261 2.128 ( 0.000 0.000 -7.261) 7.261 3.440 ( 0.000 0.000 -11.239) 11.239 3.665 ( -0.000 -0.000 1.202) 1.202 3.665 ( -0.000 -0.000 1.202) 1.202 5.789 ( 0.000 0.000 -4.428) 4.428 9.073 ( -0.000 -0.000 0.295) 0.295 9.169 ( -0.000 -0.000 1.414) 1.414 9.169 ( -0.000 -0.000 1.414) 1.414 12.592 ( -0.000 -0.000 0.101) 0.101 12.592 ( -0.000 -0.000 0.101) 0.101 15.515 ( -0.000 -0.000 0.152) 0.152 ======================= Grid point 315 (105/126) ======================= q-point: ( 0.25 0.50 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.733 ( 5.423 0.000 7.427) 9.197 1.835 ( 11.202 0.000 13.300) 17.389 2.133 ( 12.885 0.000 -7.088) 14.706 2.354 ( 5.155 0.000 -14.532) 15.420 2.688 ( 12.673 0.000 5.081) 13.653 2.841 ( 3.965 0.000 -0.908) 4.068 3.529 ( -5.088 -0.000 0.709) 5.137 4.941 ( 25.445 0.000 4.422) 25.827 5.386 ( 0.028 0.000 -4.118) 4.118 9.042 ( 2.147 0.000 0.260) 2.162 9.698 ( 15.775 0.000 0.674) 15.789 11.421 ( -24.283 -0.000 15.232) 28.665 12.126 ( -14.752 -0.000 0.227) 14.754 12.211 ( 24.216 0.000 -19.720) 31.230 13.859 ( -9.393 -0.000 1.164) 9.465 ======================= Grid point 338 (106/126) ======================= q-point: (-0.75 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.474 ( -0.000 -0.000 0.000) 0.000 2.845 ( 0.000 0.000 -0.328) 0.328 2.845 ( -0.000 -0.000 0.328) 0.328 3.481 ( -0.000 -0.000 -4.902) 4.902 3.481 ( -0.000 -0.000 4.902) 4.902 3.572 ( 0.000 0.000 0.000) 0.000 4.153 ( -0.000 -0.000 0.000) 0.000 6.141 ( -0.000 -0.000 -2.214) 2.214 6.141 ( 0.000 0.000 2.214) 2.214 8.421 ( 0.000 0.000 -0.830) 0.830 8.421 ( -0.000 -0.000 0.830) 0.830 8.561 ( 0.000 0.000 -1.094) 1.094 8.561 ( 0.000 0.000 1.094) 1.094 15.316 ( 0.000 0.000 0.000) 0.000 15.326 ( -0.000 -0.000 -0.000) 0.000 ======================= Grid point 343 (107/126) ======================= q-point: (-0.75 -0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.857 ( 8.778 0.837 -0.000) 8.818 2.382 ( 1.025 -4.793 -0.000) 4.901 2.435 ( 3.517 -11.639 -0.000) 12.158 2.680 ( -1.892 -4.413 -0.000) 4.801 3.004 ( 12.233 -2.752 -0.000) 12.539 3.091 ( -2.590 -4.085 -0.000) 4.836 3.409 ( 12.734 8.085 -0.000) 15.084 5.432 ( 3.250 -0.427 -0.000) 3.278 5.764 ( -2.078 -11.023 -0.000) 11.217 9.277 ( -4.847 -11.117 -0.000) 12.128 10.087 ( -7.531 27.578 0.000) 28.588 10.201 ( -24.220 -21.562 0.000) 32.428 11.122 ( -22.894 21.992 0.000) 31.746 13.382 ( 22.336 -18.558 -0.000) 29.039 13.922 ( 16.704 -0.304 -0.000) 16.707 ======================= Grid point 348 (108/126) ======================= q-point: (-0.75 -0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.074 ( 10.919 -1.980 -0.000) 11.097 2.336 ( 5.354 -5.538 -0.000) 7.703 2.344 ( 7.978 -7.375 -0.000) 10.865 2.528 ( 3.961 -11.647 -0.000) 12.302 2.911 ( -2.075 -8.308 -0.000) 8.563 3.173 ( 10.995 -5.137 -0.000) 12.136 3.929 ( 17.750 10.553 -0.000) 20.650 5.377 ( -2.473 -20.770 -0.000) 20.917 5.485 ( 5.850 -3.511 -0.000) 6.823 8.979 ( -9.233 -4.171 0.000) 10.131 9.288 ( -21.302 -15.018 0.000) 26.064 10.453 ( -17.467 32.312 0.000) 36.731 11.022 ( -29.039 22.542 0.000) 36.761 13.524 ( 29.634 -22.035 -0.000) 36.928 14.240 ( 17.007 -4.602 -0.000) 17.618 ======================= Grid point 353 (109/126) ======================= q-point: ( 0.25 0.75 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.145 ( 8.297 -8.297 -0.000) 11.734 2.382 ( 2.075 -2.075 -0.000) 2.934 2.395 ( 14.229 -14.229 -0.000) 20.123 2.428 ( 5.806 -5.806 -0.000) 8.211 2.751 ( 4.734 -4.734 -0.000) 6.695 3.233 ( 8.879 -8.879 -0.000) 12.557 4.352 ( -0.410 0.410 0.000) 0.580 5.010 ( 15.102 -15.102 -0.000) 21.357 5.514 ( 5.681 -5.681 -0.000) 8.034 8.753 ( -7.557 7.557 0.000) 10.688 8.962 ( 0.485 -0.485 -0.000) 0.686 10.629 ( -29.300 29.300 0.000) 41.436 10.933 ( -25.081 25.081 0.000) 35.470 13.613 ( 26.924 -26.924 -0.000) 38.076 14.372 ( 10.823 -10.823 -0.000) 15.306 ======================= Grid point 362 (110/126) ======================= q-point: ( 0.25 0.50 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.542 ( 6.621 -17.416 7.609) 20.126 1.643 ( 4.333 -9.129 15.524) 18.523 2.085 ( 7.755 -1.066 -5.782) 9.732 2.256 ( 7.752 -11.304 -11.658) 17.994 2.421 ( -0.015 -12.177 6.940) 14.016 2.814 ( -1.306 1.491 -2.816) 3.444 3.827 ( 18.609 4.462 0.769) 19.152 4.379 ( -2.714 -26.007 1.925) 26.219 5.422 ( -0.429 2.784 -4.368) 5.197 8.997 ( -3.126 -0.415 0.089) 3.155 9.225 ( -12.905 -6.409 0.307) 14.412 11.438 ( 29.842 -35.851 2.298) 46.703 12.155 ( -12.336 14.106 -1.219) 18.779 12.363 ( -4.349 14.024 -5.486) 15.674 14.173 ( -6.428 20.124 4.107) 21.521 ======================= Grid point 368 (111/126) ======================= q-point: ( 0.29 0.71 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.762 ( -1.182 -0.000 0.000) 1.182 2.376 ( 4.967 0.000 -0.000) 4.967 2.400 ( 11.604 0.000 -0.000) 11.604 2.744 ( 14.225 0.000 -0.000) 14.225 2.825 ( -6.825 -0.000 0.000) 6.825 3.134 ( 5.894 0.000 -0.000) 5.894 3.254 ( -8.784 -0.000 0.000) 8.784 5.400 ( 0.245 0.000 -0.000) 0.245 5.787 ( 10.555 0.000 -0.000) 10.555 9.326 ( 11.654 0.000 -0.000) 11.654 10.165 ( -28.387 -0.000 0.000) 28.387 10.482 ( 21.402 0.000 -0.000) 21.402 11.379 ( -21.263 -0.000 0.000) 21.263 13.123 ( 20.308 0.000 -0.000) 20.308 13.730 ( -0.856 -0.000 0.000) 0.856 ======================= Grid point 372 (112/126) ======================= q-point: ( 0.29 0.46 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.487 ( 17.147 0.000 10.296) 20.001 1.583 ( 15.072 0.000 13.217) 20.046 1.992 ( 2.032 0.000 -8.940) 9.168 2.176 ( 9.982 0.000 -3.834) 10.693 2.427 ( 12.700 0.000 4.948) 13.630 2.841 ( -4.668 -0.000 -4.864) 6.742 3.616 ( -3.383 -0.000 0.754) 3.466 4.408 ( 25.874 0.000 1.967) 25.949 5.428 ( -4.444 -0.000 -4.351) 6.219 9.032 ( -0.829 -0.000 0.154) 0.844 9.423 ( 11.056 0.000 0.853) 11.089 11.029 ( 50.111 0.000 -4.360) 50.300 12.321 ( -18.909 -0.000 -2.347) 19.054 12.382 ( -10.225 -0.000 0.162) 10.226 14.262 ( -32.256 -0.000 5.728) 32.761 ======================= Grid point 404 (113/126) ======================= q-point: (-0.71 -0.29 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.876 ( 7.729 1.004 -0.000) 7.794 2.229 ( 3.139 -7.962 -0.000) 8.558 2.258 ( 1.466 -8.152 -0.000) 8.283 2.468 ( 2.969 -13.255 -0.000) 13.584 2.957 ( -2.122 -8.552 -0.000) 8.811 2.964 ( 8.175 -3.316 -0.000) 8.822 3.578 ( 14.567 7.979 -0.000) 16.609 5.398 ( 2.693 -2.345 -0.000) 3.571 5.439 ( -2.692 -20.412 -0.000) 20.588 9.099 ( -3.598 -6.276 -0.000) 7.234 9.785 ( -23.347 -18.908 0.000) 30.043 10.733 ( -9.554 35.655 0.000) 36.913 11.553 ( -21.012 20.009 0.000) 29.015 12.935 ( 25.585 -25.629 -0.000) 36.214 13.913 ( 13.724 -0.122 -0.000) 13.724 ======================= Grid point 409 (114/126) ======================= q-point: (-0.71 -0.29 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.001 ( 5.692 -4.244 -0.000) 7.100 2.129 ( 10.352 -14.720 -0.000) 17.995 2.258 ( 9.360 -2.100 -0.000) 9.593 2.336 ( 3.524 -6.498 -0.000) 7.392 2.721 ( -0.953 -9.607 -0.000) 9.654 3.026 ( 10.433 -9.070 -0.000) 13.825 4.129 ( 19.625 8.712 -0.000) 21.472 4.892 ( -1.731 -26.086 -0.000) 26.143 5.415 ( 3.806 -2.885 -0.000) 4.776 8.949 ( -5.714 0.851 0.000) 5.777 9.047 ( -14.001 -8.015 0.000) 16.133 11.167 ( -21.954 36.639 0.000) 42.713 11.460 ( -26.298 20.208 0.000) 33.166 12.992 ( 33.331 -30.461 -0.000) 45.153 14.145 ( 10.965 -4.123 -0.000) 11.715 ======================= Grid point 423 (115/126) ======================= q-point: ( 0.29 0.46 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.229 ( 11.184 -11.184 8.665) 18.034 1.406 ( 13.634 -13.634 12.617) 23.043 2.058 ( 3.397 -3.397 -5.908) 7.616 2.060 ( 5.415 -5.415 -4.384) 8.824 2.235 ( 4.784 -4.784 13.773) 15.345 2.912 ( -6.775 6.775 -7.922) 12.432 3.877 ( 9.106 -9.106 0.589) 12.891 3.920 ( 8.003 -8.003 -0.228) 11.321 5.508 ( -5.033 5.033 -3.910) 8.120 9.005 ( -2.317 2.317 0.045) 3.277 9.183 ( -1.547 1.547 0.661) 2.286 10.501 ( 47.345 -47.345 -5.535) 67.184 12.401 ( -9.406 9.406 0.139) 13.303 12.571 ( -3.694 3.694 -0.497) 5.247 14.726 ( -28.494 28.494 6.235) 40.776 ======================= Grid point 424 (116/126) ======================= q-point: ( 0.33 0.67 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.792 ( -1.735 -0.000 0.000) 1.735 2.202 ( 7.437 0.000 -0.000) 7.437 2.257 ( 6.913 0.000 -0.000) 6.913 2.422 ( 17.364 0.000 -0.000) 17.364 2.878 ( 1.396 0.000 -0.000) 1.396 2.983 ( 8.901 0.000 -0.000) 8.901 3.414 ( -6.892 -0.000 0.000) 6.892 5.372 ( 1.984 0.000 -0.000) 1.984 5.468 ( 20.229 0.000 -0.000) 20.229 9.136 ( 6.907 0.000 -0.000) 6.907 10.064 ( 19.261 0.000 -0.000) 19.261 10.832 ( -36.932 -0.000 0.000) 36.932 11.787 ( -18.530 -0.000 0.000) 18.530 12.635 ( 28.013 0.000 -0.000) 28.013 13.755 ( -2.232 -0.000 0.000) 2.232 ======================= Grid point 428 (117/126) ======================= q-point: ( 0.33 0.42 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.137 ( 14.859 0.000 10.359) 18.114 1.208 ( 19.298 0.000 9.928) 21.702 1.981 ( -0.162 0.000 -7.299) 7.301 2.036 ( 4.095 0.000 1.777) 4.464 2.201 ( 7.935 0.000 16.105) 17.953 3.008 ( -10.404 -0.000 -11.544) 15.540 3.668 ( -1.695 -0.000 0.781) 1.866 3.928 ( 19.965 0.000 -0.469) 19.971 5.574 ( -9.427 -0.000 -3.444) 10.037 9.058 ( -1.349 -0.000 0.131) 1.355 9.252 ( 5.672 0.000 0.962) 5.753 9.877 ( 55.520 0.000 -4.616) 55.712 12.540 ( -5.225 -0.000 0.098) 5.226 12.554 ( -4.877 -0.000 -0.143) 4.879 15.064 ( -38.820 -0.000 4.755) 39.110 ======================= Grid point 466 (118/126) ======================= q-point: (-0.67 -0.33 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.893 ( 5.115 0.659 -0.000) 5.157 2.000 ( 1.836 -16.900 -0.000) 16.999 2.121 ( 3.120 -2.840 -0.000) 4.219 2.219 ( 7.850 -11.431 -0.000) 13.867 2.754 ( -1.762 -10.877 -0.000) 11.018 2.854 ( 5.534 -6.523 -0.000) 8.554 3.725 ( 16.885 6.349 -0.000) 18.039 4.954 ( -2.887 -26.350 -0.000) 26.507 5.360 ( 1.697 -0.913 -0.000) 1.927 9.018 ( -2.421 -1.969 0.000) 3.121 9.443 ( -20.683 -14.206 0.000) 25.092 11.512 ( -11.809 38.697 0.000) 40.458 11.935 ( -18.003 17.658 0.000) 25.217 12.313 ( 30.305 -35.894 -0.000) 46.976 13.950 ( 7.461 5.187 -0.000) 9.087 ======================= Grid point 471 (119/126) ======================= q-point: ( 0.33 0.67 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 201 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.824 ( 13.517 -13.517 -0.000) 19.115 1.940 ( 1.539 -1.539 -0.000) 2.177 2.186 ( 9.669 -9.669 -0.000) 13.674 2.190 ( 5.621 -5.621 -0.000) 7.949 2.570 ( 3.919 -3.919 -0.000) 5.542 2.843 ( 7.379 -7.379 -0.000) 10.435 4.240 ( 5.938 -5.938 -0.000) 8.398 4.384 ( 14.698 -14.698 -0.000) 20.786 5.378 ( 0.775 -0.775 -0.000) 1.096 8.946 ( -0.286 0.286 0.000) 0.405 9.036 ( -5.740 5.740 0.000) 8.117 11.833 ( -18.373 18.373 0.000) 25.983 11.886 ( -29.044 29.044 0.000) 41.074 12.278 ( 39.131 -39.131 -0.000) 55.340 14.106 ( -1.235 1.235 0.000) 1.746 ======================= Grid point 481 (120/126) ======================= q-point: ( 0.38 0.62 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.831 ( -1.979 -0.000 0.000) 1.979 2.039 ( 19.932 0.000 -0.000) 19.932 2.072 ( 12.025 0.000 -0.000) 12.025 2.101 ( 2.618 0.000 -0.000) 2.618 2.775 ( 11.058 0.000 -0.000) 11.058 2.801 ( 4.734 0.000 -0.000) 4.734 3.537 ( -5.113 -0.000 0.000) 5.113 4.985 ( 26.354 0.000 -0.000) 26.354 5.343 ( 0.238 0.000 -0.000) 0.238 9.044 ( 2.202 0.000 -0.000) 2.202 9.705 ( 15.670 0.000 -0.000) 15.670 11.636 ( -39.606 -0.000 0.000) 39.606 11.950 ( 39.940 0.000 -0.000) 39.940 12.128 ( -14.728 -0.000 0.000) 14.728 13.869 ( -11.030 -0.000 0.000) 11.030 ======================= Grid point 485 (121/126) ======================= q-point: ( 0.38 0.38 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.968 ( -0.000 -0.000 11.156) 11.156 0.968 ( -0.000 -0.000 11.156) 11.156 1.984 ( 0.000 0.000 -6.825) 6.825 1.984 ( 0.000 0.000 -6.825) 6.825 2.131 ( -0.000 -0.000 31.102) 31.102 3.159 ( 0.000 0.000 -17.771) 17.771 3.685 ( -0.000 -0.000 0.791) 0.791 3.685 ( -0.000 -0.000 0.791) 0.791 5.712 ( 0.000 0.000 -3.145) 3.145 9.078 ( -0.000 -0.000 0.209) 0.209 9.193 ( -0.000 -0.000 0.997) 0.997 9.193 ( -0.000 -0.000 0.997) 0.997 12.593 ( -0.000 -0.000 0.071) 0.071 12.593 ( -0.000 -0.000 0.071) 0.071 15.518 ( -0.000 -0.000 0.107) 0.107 ======================= Grid point 530 (122/126) ======================= q-point: (-0.62 -0.38 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.629 ( 4.607 -18.056 -0.000) 18.634 1.912 ( 2.434 1.322 -0.000) 2.770 1.936 ( 13.455 -16.943 -0.000) 21.636 2.078 ( 2.915 -2.727 -0.000) 3.992 2.553 ( -1.065 -7.336 -0.000) 7.413 2.754 ( 1.726 -2.265 -0.000) 2.848 3.834 ( 18.854 4.249 -0.000) 19.327 4.398 ( -2.782 -27.159 -0.000) 27.301 5.377 ( -0.440 2.825 0.000) 2.859 8.998 ( -3.205 -0.554 0.000) 3.253 9.229 ( -13.099 -6.177 0.000) 14.482 11.457 ( 37.974 -47.564 -0.000) 60.864 12.140 ( -12.452 18.818 0.000) 22.565 12.315 ( -10.885 19.781 0.000) 22.578 14.211 ( -7.826 22.184 0.000) 23.524 ======================= Grid point 540 (123/126) ======================= q-point: ( 0.42 0.58 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.623 ( 20.245 0.000 -0.000) 20.245 1.744 ( 19.936 0.000 -0.000) 19.936 1.869 ( -1.717 -0.000 0.000) 1.717 2.065 ( 2.165 0.000 -0.000) 2.165 2.571 ( 7.289 0.000 -0.000) 7.289 2.742 ( 0.169 0.000 -0.000) 0.169 3.623 ( -3.401 -0.000 0.000) 3.401 4.427 ( 27.376 0.000 -0.000) 27.376 5.384 ( -4.679 -0.000 0.000) 4.679 9.034 ( -0.796 -0.000 0.000) 0.796 9.432 ( 10.984 0.000 -0.000) 10.984 10.984 ( 54.343 0.000 -0.000) 54.343 12.301 ( -22.264 -0.000 0.000) 22.264 12.383 ( -10.189 -0.000 0.000) 10.189 14.315 ( -33.943 -0.000 0.000) 33.943 ======================= Grid point 594 (124/126) ======================= q-point: ( 0.42 0.58 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.323 ( 10.293 -10.293 -0.000) 14.557 1.561 ( 17.953 -17.953 -0.000) 25.389 1.935 ( 0.321 -0.321 -0.000) 0.454 1.991 ( 3.802 -3.802 -0.000) 5.378 2.497 ( -1.252 1.252 0.000) 1.771 2.761 ( -2.034 2.034 0.000) 2.876 3.883 ( 9.038 -9.038 -0.000) 12.782 3.916 ( 8.681 -8.681 -0.000) 12.276 5.469 ( -5.413 5.413 0.000) 7.656 9.005 ( -2.396 2.396 0.000) 3.388 9.190 ( -1.670 1.670 0.000) 2.362 10.450 ( 47.184 -47.184 -0.000) 66.729 12.403 ( -9.378 9.378 0.000) 13.263 12.566 ( -4.118 4.118 0.000) 5.824 14.782 ( -27.958 27.958 0.000) 39.538 ======================= Grid point 599 (125/126) ======================= q-point: ( 0.46 0.54 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.251 ( 14.804 0.000 -0.000) 14.804 1.316 ( 19.446 0.000 -0.000) 19.446 1.897 ( -0.991 -0.000 0.000) 0.991 1.977 ( 5.601 0.000 -0.000) 5.601 2.528 ( -2.381 -0.000 0.000) 2.381 2.791 ( -3.947 -0.000 0.000) 3.947 3.676 ( -1.704 -0.000 0.000) 1.704 3.922 ( 20.277 0.000 -0.000) 20.277 5.540 ( -9.895 -0.000 0.000) 9.895 9.060 ( -1.366 -0.000 0.000) 1.366 9.261 ( 5.636 0.000 -0.000) 5.636 9.835 ( 52.511 0.000 -0.000) 52.511 12.541 ( -5.200 -0.000 0.000) 5.200 12.553 ( -5.076 -0.000 0.000) 5.076 15.106 ( -36.249 -0.000 0.000) 36.249 ======================= Grid point 659 (126/126) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 4.65e-08 4.65e-08 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.086 ( -0.000 -0.000 0.000) 0.000 1.086 ( -0.000 -0.000 0.000) 0.000 1.908 ( -0.000 -0.000 0.000) 0.000 1.908 ( -0.000 -0.000 0.000) 0.000 2.576 ( -0.000 -0.000 0.000) 0.000 2.844 ( -0.000 -0.000 0.000) 0.000 3.693 ( -0.000 -0.000 0.000) 0.000 3.693 ( -0.000 -0.000 0.000) 0.000 5.680 ( -0.000 -0.000 0.000) 0.000 9.080 ( -0.000 -0.000 0.000) 0.000 9.204 ( -0.000 -0.000 0.000) 0.000 9.204 ( -0.000 -0.000 0.000) 0.000 12.594 ( -0.000 -0.000 0.000) 0.000 12.594 ( -0.000 -0.000 0.000) 0.000 15.519 ( -0.000 -0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/17280 10.0 610.805 610.805 600.140 0.000 -0.000 0.000 3/17280 20.0 164.636 164.636 118.373 0.000 -0.000 0.000 3/17280 30.0 92.136 92.136 54.824 0.000 -0.000 0.000 3/17280 40.0 68.305 68.305 36.554 0.000 -0.000 0.000 3/17280 50.0 54.970 54.970 27.824 0.000 -0.000 0.000 3/17280 60.0 45.941 45.941 22.559 0.000 -0.000 0.000 3/17280 70.0 39.392 39.392 18.988 0.000 -0.000 0.000 3/17280 80.0 34.461 34.461 16.394 0.000 -0.000 0.000 3/17280 90.0 30.639 30.639 14.422 0.000 -0.000 0.000 3/17280 100.0 27.602 27.602 12.872 0.000 -0.000 0.000 3/17280 110.0 25.135 25.135 11.624 0.000 -0.000 0.000 3/17280 120.0 23.091 23.091 10.596 0.000 -0.000 0.000 3/17280 130.0 21.370 21.370 9.737 0.000 -0.000 0.000 3/17280 140.0 19.899 19.899 9.008 0.000 -0.000 0.000 3/17280 150.0 18.627 18.627 8.382 0.000 -0.000 0.000 3/17280 160.0 17.514 17.514 7.839 0.000 -0.000 0.000 3/17280 170.0 16.531 16.531 7.363 0.000 -0.000 0.000 3/17280 180.0 15.657 15.657 6.942 0.000 -0.000 0.000 3/17280 190.0 14.873 14.873 6.568 0.000 -0.000 0.000 3/17280 200.0 14.166 14.166 6.233 0.000 -0.000 0.000 3/17280 210.0 13.524 13.524 5.931 0.000 -0.000 0.000 3/17280 220.0 12.940 12.940 5.657 0.000 -0.000 0.000 3/17280 230.0 12.405 12.405 5.408 0.000 -0.000 0.000 3/17280 240.0 11.913 11.913 5.181 0.000 -0.000 0.000 3/17280 250.0 11.459 11.459 4.972 0.000 -0.000 0.000 3/17280 260.0 11.038 11.038 4.779 0.000 -0.000 0.000 3/17280 270.0 10.648 10.648 4.601 0.000 -0.000 0.000 3/17280 280.0 10.285 10.285 4.437 0.000 -0.000 0.000 3/17280 290.0 9.946 9.946 4.283 0.000 -0.000 0.000 3/17280 300.0 9.628 9.628 4.140 0.000 -0.000 0.000 3/17280 310.0 9.331 9.331 4.007 0.000 -0.000 0.000 3/17280 320.0 9.051 9.051 3.882 0.000 -0.000 0.000 3/17280 330.0 8.787 8.787 3.764 0.000 -0.000 0.000 3/17280 340.0 8.539 8.539 3.654 0.000 -0.000 0.000 3/17280 350.0 8.304 8.304 3.550 0.000 -0.000 0.000 3/17280 360.0 8.082 8.082 3.451 0.000 -0.000 0.000 3/17280 370.0 7.871 7.871 3.358 0.000 -0.000 0.000 3/17280 380.0 7.672 7.672 3.270 0.000 -0.000 0.000 3/17280 390.0 7.482 7.482 3.187 0.000 -0.000 0.000 3/17280 400.0 7.301 7.301 3.108 0.000 -0.000 0.000 3/17280 410.0 7.129 7.129 3.032 0.000 -0.000 0.000 3/17280 420.0 6.964 6.964 2.960 0.000 -0.000 0.000 3/17280 430.0 6.807 6.807 2.892 0.000 -0.000 0.000 3/17280 440.0 6.658 6.658 2.827 0.000 -0.000 0.000 3/17280 450.0 6.514 6.514 2.764 0.000 -0.000 0.000 3/17280 460.0 6.377 6.377 2.705 0.000 -0.000 0.000 3/17280 470.0 6.245 6.245 2.647 0.000 -0.000 0.000 3/17280 480.0 6.118 6.118 2.593 0.000 -0.000 0.000 3/17280 490.0 5.997 5.997 2.540 0.000 -0.000 0.000 3/17280 500.0 5.880 5.880 2.490 0.000 -0.000 0.000 3/17280 510.0 5.768 5.768 2.441 0.000 -0.000 0.000 3/17280 520.0 5.660 5.660 2.395 0.000 -0.000 0.000 3/17280 530.0 5.556 5.556 2.350 0.000 -0.000 0.000 3/17280 540.0 5.456 5.456 2.307 0.000 -0.000 0.000 3/17280 550.0 5.359 5.359 2.265 0.000 -0.000 0.000 3/17280 560.0 5.265 5.265 2.225 0.000 -0.000 0.000 3/17280 570.0 5.175 5.175 2.186 0.000 -0.000 0.000 3/17280 580.0 5.088 5.088 2.149 0.000 -0.000 0.000 3/17280 590.0 5.004 5.004 2.112 0.000 -0.000 0.000 3/17280 600.0 4.922 4.922 2.078 0.000 -0.000 0.000 3/17280 610.0 4.843 4.843 2.044 0.000 -0.000 0.000 3/17280 620.0 4.767 4.767 2.011 0.000 -0.000 0.000 3/17280 630.0 4.693 4.693 1.979 0.000 -0.000 0.000 3/17280 640.0 4.621 4.621 1.949 0.000 -0.000 0.000 3/17280 650.0 4.551 4.551 1.919 0.000 -0.000 0.000 3/17280 660.0 4.484 4.484 1.890 0.000 -0.000 0.000 3/17280 670.0 4.418 4.418 1.862 0.000 -0.000 0.000 3/17280 680.0 4.355 4.355 1.835 0.000 -0.000 0.000 3/17280 690.0 4.293 4.293 1.809 0.000 -0.000 0.000 3/17280 700.0 4.232 4.232 1.783 0.000 -0.000 0.000 3/17280 710.0 4.174 4.174 1.758 0.000 -0.000 0.000 3/17280 720.0 4.117 4.117 1.734 0.000 -0.000 0.000 3/17280 730.0 4.062 4.062 1.710 0.000 -0.000 0.000 3/17280 740.0 4.008 4.008 1.687 0.000 -0.000 0.000 3/17280 750.0 3.955 3.955 1.665 0.000 -0.000 0.000 3/17280 760.0 3.904 3.904 1.643 0.000 -0.000 0.000 3/17280 770.0 3.854 3.854 1.622 0.000 -0.000 0.000 3/17280 780.0 3.806 3.806 1.601 0.000 -0.000 0.000 3/17280 790.0 3.758 3.758 1.581 0.000 -0.000 0.000 3/17280 800.0 3.712 3.712 1.562 0.000 -0.000 0.000 3/17280 810.0 3.667 3.667 1.542 0.000 -0.000 0.000 3/17280 820.0 3.623 3.623 1.524 0.000 -0.000 0.000 3/17280 830.0 3.580 3.580 1.506 0.000 -0.000 0.000 3/17280 840.0 3.538 3.538 1.488 0.000 -0.000 0.000 3/17280 850.0 3.497 3.497 1.470 0.000 -0.000 0.000 3/17280 860.0 3.457 3.457 1.453 0.000 -0.000 0.000 3/17280 870.0 3.418 3.418 1.437 0.000 -0.000 0.000 3/17280 880.0 3.380 3.380 1.421 0.000 -0.000 0.000 3/17280 890.0 3.342 3.342 1.405 0.000 -0.000 0.000 3/17280 900.0 3.306 3.306 1.389 0.000 -0.000 0.000 3/17280 910.0 3.270 3.270 1.374 0.000 -0.000 0.000 3/17280 920.0 3.235 3.235 1.359 0.000 -0.000 0.000 3/17280 930.0 3.201 3.201 1.345 0.000 -0.000 0.000 3/17280 940.0 3.167 3.167 1.331 0.000 -0.000 0.000 3/17280 950.0 3.134 3.134 1.317 0.000 -0.000 0.000 3/17280 960.0 3.102 3.102 1.303 0.000 -0.000 0.000 3/17280 970.0 3.070 3.070 1.290 0.000 -0.000 0.000 3/17280 980.0 3.040 3.040 1.277 0.000 -0.000 0.000 3/17280 990.0 3.009 3.009 1.264 0.000 -0.000 0.000 3/17280 1000.0 2.980 2.980 1.251 0.000 -0.000 0.000 3/17280 Thermal conductivity related properties were written into "kappa-m41224.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 20:16:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|