----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:29:03]------------------------- 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: [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I422 (97) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.102435030000001 4.102435030000001 3.325953330000000 b 4.102435030000001 -4.102435030000001 3.325953330000000 c 4.102435030000001 4.102435030000001 -3.325953330000000 Atomic positions (fractional): *1 Al 0.00000000000000 0.50000000000000 0.50000000000000 26.982 2 Al 0.50000000000000 0.00000000000000 0.50000000000000 26.982 *3 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 *4 Te 0.07351801089139 0.92648198910861 0.50000000000000 127.600 5 Te 0.57351801089139 0.07351801089139 0.14703602178278 127.600 6 Te 0.92648198910861 0.42648198910861 0.85296397821722 127.600 7 Te 0.42648198910861 0.57351801089139 0.50000000000000 127.600 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.204870060000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.204870060000001 0.000000000000000 c 0.000000000000000 0.000000000000000 6.651906660000000 Atomic positions (fractional): *1 Al 0.50000000000000 0.00000000000000 0.00000000000000 26.982 > 1 2 Al 0.50000000000000 0.00000000000000 0.50000000000000 26.982 > 2 3 Al 0.00000000000000 0.50000000000000 0.50000000000000 26.982 > 1 4 Al 0.00000000000000 0.50000000000000 0.00000000000000 26.982 > 2 *5 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 3 6 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 > 3 *7 Te 0.67648198910861 0.82351801089139 0.25000000000000 127.600 > 4 8 Te 0.32351801089139 0.82351801089139 0.75000000000000 127.600 > 5 9 Te 0.67648198910861 0.17648198910861 0.75000000000000 127.600 > 6 10 Te 0.32351801089139 0.17648198910861 0.25000000000000 127.600 > 7 11 Te 0.17648198910861 0.32351801089139 0.75000000000000 127.600 > 4 12 Te 0.82351801089139 0.32351801089139 0.25000000000000 127.600 > 5 13 Te 0.17648198910861 0.67648198910861 0.25000000000000 127.600 > 6 14 Te 0.82351801089139 0.67648198910861 0.75000000000000 127.600 > 7 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.409740120000002 0.000000000000000 0.000000000000000 b 0.000000000000000 16.409740120000002 0.000000000000000 c 0.000000000000000 0.000000000000000 13.303813320000000 Atomic positions (fractional): *1 Al 0.25000000000000 0.00000000000000 0.00000000000000 26.982 > 1 2 Al 0.75000000000000 0.00000000000000 0.00000000000000 26.982 > 1 3 Al 0.25000000000000 0.50000000000000 0.00000000000000 26.982 > 1 4 Al 0.75000000000000 0.50000000000000 0.00000000000000 26.982 > 1 5 Al 0.25000000000000 0.00000000000000 0.50000000000000 26.982 > 1 6 Al 0.75000000000000 0.00000000000000 0.50000000000000 26.982 > 1 7 Al 0.25000000000000 0.50000000000000 0.50000000000000 26.982 > 1 8 Al 0.75000000000000 0.50000000000000 0.50000000000000 26.982 > 1 9 Al 0.25000000000000 0.00000000000000 0.25000000000000 26.982 > 2 10 Al 0.75000000000000 0.00000000000000 0.25000000000000 26.982 > 2 11 Al 0.25000000000000 0.50000000000000 0.25000000000000 26.982 > 2 12 Al 0.75000000000000 0.50000000000000 0.25000000000000 26.982 > 2 13 Al 0.25000000000000 0.00000000000000 0.75000000000000 26.982 > 2 14 Al 0.75000000000000 0.00000000000000 0.75000000000000 26.982 > 2 15 Al 0.25000000000000 0.50000000000000 0.75000000000000 26.982 > 2 16 Al 0.75000000000000 0.50000000000000 0.75000000000000 26.982 > 2 17 Al 0.00000000000000 0.25000000000000 0.25000000000000 26.982 > 1 18 Al 0.50000000000000 0.25000000000000 0.25000000000000 26.982 > 1 19 Al 0.00000000000000 0.75000000000000 0.25000000000000 26.982 > 1 20 Al 0.50000000000000 0.75000000000000 0.25000000000000 26.982 > 1 21 Al 0.00000000000000 0.25000000000000 0.75000000000000 26.982 > 1 22 Al 0.50000000000000 0.25000000000000 0.75000000000000 26.982 > 1 23 Al 0.00000000000000 0.75000000000000 0.75000000000000 26.982 > 1 24 Al 0.50000000000000 0.75000000000000 0.75000000000000 26.982 > 1 25 Al 0.00000000000000 0.25000000000000 0.00000000000000 26.982 > 2 26 Al 0.50000000000000 0.25000000000000 0.00000000000000 26.982 > 2 27 Al 0.00000000000000 0.75000000000000 0.00000000000000 26.982 > 2 28 Al 0.50000000000000 0.75000000000000 0.00000000000000 26.982 > 2 29 Al 0.00000000000000 0.25000000000000 0.50000000000000 26.982 > 2 30 Al 0.50000000000000 0.25000000000000 0.50000000000000 26.982 > 2 31 Al 0.00000000000000 0.75000000000000 0.50000000000000 26.982 > 2 32 Al 0.50000000000000 0.75000000000000 0.50000000000000 26.982 > 2 *33 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 3 34 Sr 0.50000000000000 0.00000000000000 0.00000000000000 87.620 > 3 35 Sr 0.00000000000000 0.50000000000000 0.00000000000000 87.620 > 3 36 Sr 0.50000000000000 0.50000000000000 0.00000000000000 87.620 > 3 37 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 3 38 Sr 0.50000000000000 0.00000000000000 0.50000000000000 87.620 > 3 39 Sr 0.00000000000000 0.50000000000000 0.50000000000000 87.620 > 3 40 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 > 3 41 Sr 0.25000000000000 0.25000000000000 0.25000000000000 87.620 > 3 42 Sr 0.75000000000000 0.25000000000000 0.25000000000000 87.620 > 3 43 Sr 0.25000000000000 0.75000000000000 0.25000000000000 87.620 > 3 44 Sr 0.75000000000000 0.75000000000000 0.25000000000000 87.620 > 3 45 Sr 0.25000000000000 0.25000000000000 0.75000000000000 87.620 > 3 46 Sr 0.75000000000000 0.25000000000000 0.75000000000000 87.620 > 3 47 Sr 0.25000000000000 0.75000000000000 0.75000000000000 87.620 > 3 48 Sr 0.75000000000000 0.75000000000000 0.75000000000000 87.620 > 3 *49 Te 0.33824099455431 0.41175900544569 0.12500000000000 127.600 > 4 50 Te 0.83824099455431 0.41175900544569 0.12500000000000 127.600 > 4 51 Te 0.33824099455431 0.91175900544569 0.12500000000000 127.600 > 4 52 Te 0.83824099455431 0.91175900544569 0.12500000000000 127.600 > 4 53 Te 0.33824099455431 0.41175900544569 0.62500000000000 127.600 > 4 54 Te 0.83824099455431 0.41175900544569 0.62500000000000 127.600 > 4 55 Te 0.33824099455431 0.91175900544569 0.62500000000000 127.600 > 4 56 Te 0.83824099455431 0.91175900544569 0.62500000000000 127.600 > 4 57 Te 0.16175900544569 0.41175900544569 0.37500000000000 127.600 > 5 58 Te 0.66175900544569 0.41175900544569 0.37500000000000 127.600 > 5 59 Te 0.16175900544569 0.91175900544569 0.37500000000000 127.600 > 5 60 Te 0.66175900544569 0.91175900544569 0.37500000000000 127.600 > 5 61 Te 0.16175900544569 0.41175900544569 0.87500000000000 127.600 > 5 62 Te 0.66175900544569 0.41175900544569 0.87500000000000 127.600 > 5 63 Te 0.16175900544569 0.91175900544569 0.87500000000000 127.600 > 5 64 Te 0.66175900544569 0.91175900544569 0.87500000000000 127.600 > 5 65 Te 0.33824099455431 0.08824099455431 0.37500000000000 127.600 > 6 66 Te 0.83824099455431 0.08824099455431 0.37500000000000 127.600 > 6 67 Te 0.33824099455431 0.58824099455431 0.37500000000000 127.600 > 6 68 Te 0.83824099455431 0.58824099455431 0.37500000000000 127.600 > 6 69 Te 0.33824099455431 0.08824099455431 0.87500000000000 127.600 > 6 70 Te 0.83824099455431 0.08824099455431 0.87500000000000 127.600 > 6 71 Te 0.33824099455431 0.58824099455431 0.87500000000000 127.600 > 6 72 Te 0.83824099455431 0.58824099455431 0.87500000000000 127.600 > 6 73 Te 0.16175900544569 0.08824099455431 0.12500000000000 127.600 > 7 74 Te 0.66175900544569 0.08824099455431 0.12500000000000 127.600 > 7 75 Te 0.16175900544569 0.58824099455431 0.12500000000000 127.600 > 7 76 Te 0.66175900544569 0.58824099455431 0.12500000000000 127.600 > 7 77 Te 0.16175900544569 0.08824099455431 0.62500000000000 127.600 > 7 78 Te 0.66175900544569 0.08824099455431 0.62500000000000 127.600 > 7 79 Te 0.16175900544569 0.58824099455431 0.62500000000000 127.600 > 7 80 Te 0.66175900544569 0.58824099455431 0.62500000000000 127.600 > 7 81 Te 0.08824099455431 0.16175900544569 0.37500000000000 127.600 > 4 82 Te 0.58824099455431 0.16175900544569 0.37500000000000 127.600 > 4 83 Te 0.08824099455431 0.66175900544569 0.37500000000000 127.600 > 4 84 Te 0.58824099455431 0.66175900544569 0.37500000000000 127.600 > 4 85 Te 0.08824099455431 0.16175900544569 0.87500000000000 127.600 > 4 86 Te 0.58824099455431 0.16175900544569 0.87500000000000 127.600 > 4 87 Te 0.08824099455431 0.66175900544569 0.87500000000000 127.600 > 4 88 Te 0.58824099455431 0.66175900544569 0.87500000000000 127.600 > 4 89 Te 0.41175900544569 0.16175900544569 0.12500000000000 127.600 > 5 90 Te 0.91175900544569 0.16175900544569 0.12500000000000 127.600 > 5 91 Te 0.41175900544569 0.66175900544569 0.12500000000000 127.600 > 5 92 Te 0.91175900544569 0.66175900544569 0.12500000000000 127.600 > 5 93 Te 0.41175900544569 0.16175900544569 0.62500000000000 127.600 > 5 94 Te 0.91175900544569 0.16175900544569 0.62500000000000 127.600 > 5 95 Te 0.41175900544569 0.66175900544569 0.62500000000000 127.600 > 5 96 Te 0.91175900544569 0.66175900544569 0.62500000000000 127.600 > 5 97 Te 0.08824099455431 0.33824099455431 0.12500000000000 127.600 > 6 98 Te 0.58824099455431 0.33824099455431 0.12500000000000 127.600 > 6 99 Te 0.08824099455431 0.83824099455431 0.12500000000000 127.600 > 6 100 Te 0.58824099455431 0.83824099455431 0.12500000000000 127.600 > 6 101 Te 0.08824099455431 0.33824099455431 0.62500000000000 127.600 > 6 102 Te 0.58824099455431 0.33824099455431 0.62500000000000 127.600 > 6 103 Te 0.08824099455431 0.83824099455431 0.62500000000000 127.600 > 6 104 Te 0.58824099455431 0.83824099455431 0.62500000000000 127.600 > 6 105 Te 0.41175900544569 0.33824099455431 0.37500000000000 127.600 > 7 106 Te 0.91175900544569 0.33824099455431 0.37500000000000 127.600 > 7 107 Te 0.41175900544569 0.83824099455431 0.37500000000000 127.600 > 7 108 Te 0.91175900544569 0.83824099455431 0.37500000000000 127.600 > 7 109 Te 0.41175900544569 0.33824099455431 0.87500000000000 127.600 > 7 110 Te 0.91175900544569 0.33824099455431 0.87500000000000 127.600 > 7 111 Te 0.41175900544569 0.83824099455431 0.87500000000000 127.600 > 7 112 Te 0.91175900544569 0.83824099455431 0.87500000000000 127.600 > 7 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.3888762 0.0000000 0.0000000 0.0000000 7.3888762 0.0000000 0.0000000 0.0000000 9.5008214 -------------------------- Born effective charges -------------------------- 1 Al 2.0704854 0.0000000 0.0000000 0.0000000 2.1597944 0.0000000 0.0000000 0.0000000 3.3208918 2 Al 2.1597944 0.0000000 0.0000000 0.0000000 2.0704854 0.0000000 0.0000000 0.0000000 3.3208918 3 Sr 2.9553029 0.0000000 0.0000000 0.0000000 2.9553029 0.0000000 0.0000000 0.0000000 2.2142181 4 Te -1.7963957 0.1691835 0.2795014 0.1691835 -1.7963957 0.2795014 0.4530972 0.4530972 -2.2140004 5 Te -1.7963957 -0.1691835 0.2795014 -0.1691835 -1.7963957 -0.2795014 0.4530972 -0.4530972 -2.2140004 6 Te -1.7963957 -0.1691835 -0.2795014 -0.1691835 -1.7963957 0.2795014 -0.4530972 0.4530972 -2.2140004 7 Te -1.7963957 0.1691835 -0.2795014 0.1691835 -1.7963957 -0.2795014 -0.4530972 -0.4530972 -2.2140004 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 4494/4494 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 514 Number of blocks in projector: 514 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 10 --- Eigsh_solver_block: 1 / 10 --- Block_size: 186 Use standard eigh solver. --- Eigsh_solver_block: 2 / 10 --- Block_size: 141 Use standard eigh solver. --- Eigsh_solver_block: 3 / 10 --- Block_size: 100 Use standard eigh solver. --- Eigsh_solver_block: 4 / 10 --- Block_size: 81 Use standard eigh solver. --- Eigsh_solver_block: 5 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 9 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 10 / 10 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (514, 504), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (81, 78), data: True |-- (100, 99), data: True |-- (141, 137), data: True |-- (186, 184), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.010 Solver_block: 100 / 160 - Time: 0.423 Solver_block: 160 / 160 - Time: 0.304 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.808 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 336/336 Permutation basis: 4494/4494 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 514 Number of blocks in projector: 514 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 10 --- Eigsh_solver_block: 1 / 10 --- Block_size: 186 Use standard eigh solver. --- Eigsh_solver_block: 2 / 10 --- Block_size: 141 Use standard eigh solver. --- Eigsh_solver_block: 3 / 10 --- Block_size: 100 Use standard eigh solver. --- Eigsh_solver_block: 4 / 10 --- Block_size: 81 Use standard eigh solver. --- Eigsh_solver_block: 5 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 9 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 10 / 10 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (514, 504), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (81, 78), data: True |-- (100, 99), data: True |-- (141, 137), data: True |-- (186, 184), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) 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 2026-01-08 09:29:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:29:13]------------------------- 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): [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I422 (97) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.102435030000001 4.102435030000001 3.325953330000000 b 4.102435030000001 -4.102435030000001 3.325953330000000 c 4.102435030000001 4.102435030000001 -3.325953330000000 Atomic positions (fractional): 1 Al 0.00000000000000 0.50000000000000 0.50000000000000 26.982 2 Al 0.50000000000000 0.00000000000000 0.50000000000000 26.982 3 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 4 Te 0.07351801089139 0.92648198910861 0.50000000000000 127.600 5 Te 0.57351801089139 0.07351801089139 0.14703602178278 127.600 6 Te 0.92648198910861 0.42648198910861 0.85296397821722 127.600 7 Te 0.42648198910861 0.57351801089139 0.50000000000000 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.409740120000002 0.000000000000000 0.000000000000000 b 0.000000000000000 16.409740120000002 0.000000000000000 c 0.000000000000000 0.000000000000000 13.303813320000000 Atomic positions (fractional): 1 Al 0.25000000000000 0.00000000000000 0.00000000000000 26.982 > 1 2 Al 0.75000000000000 0.00000000000000 0.00000000000000 26.982 > 1 3 Al 0.25000000000000 0.50000000000000 0.00000000000000 26.982 > 1 4 Al 0.75000000000000 0.50000000000000 0.00000000000000 26.982 > 1 5 Al 0.25000000000000 0.00000000000000 0.50000000000000 26.982 > 1 6 Al 0.75000000000000 0.00000000000000 0.50000000000000 26.982 > 1 7 Al 0.25000000000000 0.50000000000000 0.50000000000000 26.982 > 1 8 Al 0.75000000000000 0.50000000000000 0.50000000000000 26.982 > 1 9 Al 0.25000000000000 0.00000000000000 0.25000000000000 26.982 > 9 10 Al 0.75000000000000 0.00000000000000 0.25000000000000 26.982 > 9 11 Al 0.25000000000000 0.50000000000000 0.25000000000000 26.982 > 9 12 Al 0.75000000000000 0.50000000000000 0.25000000000000 26.982 > 9 13 Al 0.25000000000000 0.00000000000000 0.75000000000000 26.982 > 9 14 Al 0.75000000000000 0.00000000000000 0.75000000000000 26.982 > 9 15 Al 0.25000000000000 0.50000000000000 0.75000000000000 26.982 > 9 16 Al 0.75000000000000 0.50000000000000 0.75000000000000 26.982 > 9 17 Al 0.00000000000000 0.25000000000000 0.25000000000000 26.982 > 1 18 Al 0.50000000000000 0.25000000000000 0.25000000000000 26.982 > 1 19 Al 0.00000000000000 0.75000000000000 0.25000000000000 26.982 > 1 20 Al 0.50000000000000 0.75000000000000 0.25000000000000 26.982 > 1 21 Al 0.00000000000000 0.25000000000000 0.75000000000000 26.982 > 1 22 Al 0.50000000000000 0.25000000000000 0.75000000000000 26.982 > 1 23 Al 0.00000000000000 0.75000000000000 0.75000000000000 26.982 > 1 24 Al 0.50000000000000 0.75000000000000 0.75000000000000 26.982 > 1 25 Al 0.00000000000000 0.25000000000000 0.00000000000000 26.982 > 9 26 Al 0.50000000000000 0.25000000000000 0.00000000000000 26.982 > 9 27 Al 0.00000000000000 0.75000000000000 0.00000000000000 26.982 > 9 28 Al 0.50000000000000 0.75000000000000 0.00000000000000 26.982 > 9 29 Al 0.00000000000000 0.25000000000000 0.50000000000000 26.982 > 9 30 Al 0.50000000000000 0.25000000000000 0.50000000000000 26.982 > 9 31 Al 0.00000000000000 0.75000000000000 0.50000000000000 26.982 > 9 32 Al 0.50000000000000 0.75000000000000 0.50000000000000 26.982 > 9 33 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 33 34 Sr 0.50000000000000 0.00000000000000 0.00000000000000 87.620 > 33 35 Sr 0.00000000000000 0.50000000000000 0.00000000000000 87.620 > 33 36 Sr 0.50000000000000 0.50000000000000 0.00000000000000 87.620 > 33 37 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 33 38 Sr 0.50000000000000 0.00000000000000 0.50000000000000 87.620 > 33 39 Sr 0.00000000000000 0.50000000000000 0.50000000000000 87.620 > 33 40 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 > 33 41 Sr 0.25000000000000 0.25000000000000 0.25000000000000 87.620 > 33 42 Sr 0.75000000000000 0.25000000000000 0.25000000000000 87.620 > 33 43 Sr 0.25000000000000 0.75000000000000 0.25000000000000 87.620 > 33 44 Sr 0.75000000000000 0.75000000000000 0.25000000000000 87.620 > 33 45 Sr 0.25000000000000 0.25000000000000 0.75000000000000 87.620 > 33 46 Sr 0.75000000000000 0.25000000000000 0.75000000000000 87.620 > 33 47 Sr 0.25000000000000 0.75000000000000 0.75000000000000 87.620 > 33 48 Sr 0.75000000000000 0.75000000000000 0.75000000000000 87.620 > 33 49 Te 0.33824099455431 0.41175900544569 0.12500000000000 127.600 > 49 50 Te 0.83824099455431 0.41175900544569 0.12500000000000 127.600 > 49 51 Te 0.33824099455431 0.91175900544569 0.12500000000000 127.600 > 49 52 Te 0.83824099455431 0.91175900544569 0.12500000000000 127.600 > 49 53 Te 0.33824099455431 0.41175900544569 0.62500000000000 127.600 > 49 54 Te 0.83824099455431 0.41175900544569 0.62500000000000 127.600 > 49 55 Te 0.33824099455431 0.91175900544569 0.62500000000000 127.600 > 49 56 Te 0.83824099455431 0.91175900544569 0.62500000000000 127.600 > 49 57 Te 0.16175900544569 0.41175900544569 0.37500000000000 127.600 > 57 58 Te 0.66175900544569 0.41175900544569 0.37500000000000 127.600 > 57 59 Te 0.16175900544569 0.91175900544569 0.37500000000000 127.600 > 57 60 Te 0.66175900544569 0.91175900544569 0.37500000000000 127.600 > 57 61 Te 0.16175900544569 0.41175900544569 0.87500000000000 127.600 > 57 62 Te 0.66175900544569 0.41175900544569 0.87500000000000 127.600 > 57 63 Te 0.16175900544569 0.91175900544569 0.87500000000000 127.600 > 57 64 Te 0.66175900544569 0.91175900544569 0.87500000000000 127.600 > 57 65 Te 0.33824099455431 0.08824099455431 0.37500000000000 127.600 > 65 66 Te 0.83824099455431 0.08824099455431 0.37500000000000 127.600 > 65 67 Te 0.33824099455431 0.58824099455431 0.37500000000000 127.600 > 65 68 Te 0.83824099455431 0.58824099455431 0.37500000000000 127.600 > 65 69 Te 0.33824099455431 0.08824099455431 0.87500000000000 127.600 > 65 70 Te 0.83824099455431 0.08824099455431 0.87500000000000 127.600 > 65 71 Te 0.33824099455431 0.58824099455431 0.87500000000000 127.600 > 65 72 Te 0.83824099455431 0.58824099455431 0.87500000000000 127.600 > 65 73 Te 0.16175900544569 0.08824099455431 0.12500000000000 127.600 > 73 74 Te 0.66175900544569 0.08824099455431 0.12500000000000 127.600 > 73 75 Te 0.16175900544569 0.58824099455431 0.12500000000000 127.600 > 73 76 Te 0.66175900544569 0.58824099455431 0.12500000000000 127.600 > 73 77 Te 0.16175900544569 0.08824099455431 0.62500000000000 127.600 > 73 78 Te 0.66175900544569 0.08824099455431 0.62500000000000 127.600 > 73 79 Te 0.16175900544569 0.58824099455431 0.62500000000000 127.600 > 73 80 Te 0.66175900544569 0.58824099455431 0.62500000000000 127.600 > 73 81 Te 0.08824099455431 0.16175900544569 0.37500000000000 127.600 > 49 82 Te 0.58824099455431 0.16175900544569 0.37500000000000 127.600 > 49 83 Te 0.08824099455431 0.66175900544569 0.37500000000000 127.600 > 49 84 Te 0.58824099455431 0.66175900544569 0.37500000000000 127.600 > 49 85 Te 0.08824099455431 0.16175900544569 0.87500000000000 127.600 > 49 86 Te 0.58824099455431 0.16175900544569 0.87500000000000 127.600 > 49 87 Te 0.08824099455431 0.66175900544569 0.87500000000000 127.600 > 49 88 Te 0.58824099455431 0.66175900544569 0.87500000000000 127.600 > 49 89 Te 0.41175900544569 0.16175900544569 0.12500000000000 127.600 > 57 90 Te 0.91175900544569 0.16175900544569 0.12500000000000 127.600 > 57 91 Te 0.41175900544569 0.66175900544569 0.12500000000000 127.600 > 57 92 Te 0.91175900544569 0.66175900544569 0.12500000000000 127.600 > 57 93 Te 0.41175900544569 0.16175900544569 0.62500000000000 127.600 > 57 94 Te 0.91175900544569 0.16175900544569 0.62500000000000 127.600 > 57 95 Te 0.41175900544569 0.66175900544569 0.62500000000000 127.600 > 57 96 Te 0.91175900544569 0.66175900544569 0.62500000000000 127.600 > 57 97 Te 0.08824099455431 0.33824099455431 0.12500000000000 127.600 > 65 98 Te 0.58824099455431 0.33824099455431 0.12500000000000 127.600 > 65 99 Te 0.08824099455431 0.83824099455431 0.12500000000000 127.600 > 65 100 Te 0.58824099455431 0.83824099455431 0.12500000000000 127.600 > 65 101 Te 0.08824099455431 0.33824099455431 0.62500000000000 127.600 > 65 102 Te 0.58824099455431 0.33824099455431 0.62500000000000 127.600 > 65 103 Te 0.08824099455431 0.83824099455431 0.62500000000000 127.600 > 65 104 Te 0.58824099455431 0.83824099455431 0.62500000000000 127.600 > 65 105 Te 0.41175900544569 0.33824099455431 0.37500000000000 127.600 > 73 106 Te 0.91175900544569 0.33824099455431 0.37500000000000 127.600 > 73 107 Te 0.41175900544569 0.83824099455431 0.37500000000000 127.600 > 73 108 Te 0.91175900544569 0.83824099455431 0.37500000000000 127.600 > 73 109 Te 0.41175900544569 0.33824099455431 0.87500000000000 127.600 > 73 110 Te 0.91175900544569 0.33824099455431 0.87500000000000 127.600 > 73 111 Te 0.41175900544569 0.83824099455431 0.87500000000000 127.600 > 73 112 Te 0.91175900544569 0.83824099455431 0.87500000000000 127.600 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.3888762 0.0000000 0.0000000 0.0000000 7.3888762 0.0000000 0.0000000 0.0000000 9.5008214 -------------------------- Born effective charges -------------------------- 1 Al 2.0704854 0.0000000 0.0000000 0.0000000 2.1597944 0.0000000 0.0000000 0.0000000 3.3208918 2 Al 2.1597944 0.0000000 0.0000000 0.0000000 2.0704854 0.0000000 0.0000000 0.0000000 3.3208918 3 Sr 2.9553029 0.0000000 0.0000000 0.0000000 2.9553029 0.0000000 0.0000000 0.0000000 2.2142181 4 Te -1.7963957 0.1691835 0.2795014 0.1691835 -1.7963957 0.2795014 0.4530972 0.4530972 -2.2140004 5 Te -1.7963957 -0.1691835 0.2795014 -0.1691835 -1.7963957 -0.2795014 0.4530972 -0.4530972 -2.2140004 6 Te -1.7963957 -0.1691835 -0.2795014 -0.1691835 -1.7963957 0.2795014 -0.4530972 0.4530972 -2.2140004 7 Te -1.7963957 0.1691835 -0.2795014 0.1691835 -1.7963957 -0.2795014 -0.4530972 -0.4530972 -2.2140004 ---------------------------------------------------------------------------- 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, 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[ 49, 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: 0.00000003 (yyy) 0.00000003 (yyy) 0.00000003 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yz) -0.00000000 (yz) 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 2026-01-08 09:29:20]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:29:21]------------------------- 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): [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I422 (97) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.102435030000001 4.102435030000001 3.325953330000000 b 4.102435030000001 -4.102435030000001 3.325953330000000 c 4.102435030000001 4.102435030000001 -3.325953330000000 Atomic positions (fractional): 1 Al 0.00000000000000 0.50000000000000 0.50000000000000 26.982 2 Al 0.50000000000000 0.00000000000000 0.50000000000000 26.982 3 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 4 Te 0.07351801089139 0.92648198910861 0.50000000000000 127.600 5 Te 0.57351801089139 0.07351801089139 0.14703602178278 127.600 6 Te 0.92648198910861 0.42648198910861 0.85296397821722 127.600 7 Te 0.42648198910861 0.57351801089139 0.50000000000000 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.409740120000002 0.000000000000000 0.000000000000000 b 0.000000000000000 16.409740120000002 0.000000000000000 c 0.000000000000000 0.000000000000000 13.303813320000000 Atomic positions (fractional): 1 Al 0.25000000000000 0.00000000000000 0.00000000000000 26.982 > 1 2 Al 0.75000000000000 0.00000000000000 0.00000000000000 26.982 > 1 3 Al 0.25000000000000 0.50000000000000 0.00000000000000 26.982 > 1 4 Al 0.75000000000000 0.50000000000000 0.00000000000000 26.982 > 1 5 Al 0.25000000000000 0.00000000000000 0.50000000000000 26.982 > 1 6 Al 0.75000000000000 0.00000000000000 0.50000000000000 26.982 > 1 7 Al 0.25000000000000 0.50000000000000 0.50000000000000 26.982 > 1 8 Al 0.75000000000000 0.50000000000000 0.50000000000000 26.982 > 1 9 Al 0.25000000000000 0.00000000000000 0.25000000000000 26.982 > 9 10 Al 0.75000000000000 0.00000000000000 0.25000000000000 26.982 > 9 11 Al 0.25000000000000 0.50000000000000 0.25000000000000 26.982 > 9 12 Al 0.75000000000000 0.50000000000000 0.25000000000000 26.982 > 9 13 Al 0.25000000000000 0.00000000000000 0.75000000000000 26.982 > 9 14 Al 0.75000000000000 0.00000000000000 0.75000000000000 26.982 > 9 15 Al 0.25000000000000 0.50000000000000 0.75000000000000 26.982 > 9 16 Al 0.75000000000000 0.50000000000000 0.75000000000000 26.982 > 9 17 Al 0.00000000000000 0.25000000000000 0.25000000000000 26.982 > 1 18 Al 0.50000000000000 0.25000000000000 0.25000000000000 26.982 > 1 19 Al 0.00000000000000 0.75000000000000 0.25000000000000 26.982 > 1 20 Al 0.50000000000000 0.75000000000000 0.25000000000000 26.982 > 1 21 Al 0.00000000000000 0.25000000000000 0.75000000000000 26.982 > 1 22 Al 0.50000000000000 0.25000000000000 0.75000000000000 26.982 > 1 23 Al 0.00000000000000 0.75000000000000 0.75000000000000 26.982 > 1 24 Al 0.50000000000000 0.75000000000000 0.75000000000000 26.982 > 1 25 Al 0.00000000000000 0.25000000000000 0.00000000000000 26.982 > 9 26 Al 0.50000000000000 0.25000000000000 0.00000000000000 26.982 > 9 27 Al 0.00000000000000 0.75000000000000 0.00000000000000 26.982 > 9 28 Al 0.50000000000000 0.75000000000000 0.00000000000000 26.982 > 9 29 Al 0.00000000000000 0.25000000000000 0.50000000000000 26.982 > 9 30 Al 0.50000000000000 0.25000000000000 0.50000000000000 26.982 > 9 31 Al 0.00000000000000 0.75000000000000 0.50000000000000 26.982 > 9 32 Al 0.50000000000000 0.75000000000000 0.50000000000000 26.982 > 9 33 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 33 34 Sr 0.50000000000000 0.00000000000000 0.00000000000000 87.620 > 33 35 Sr 0.00000000000000 0.50000000000000 0.00000000000000 87.620 > 33 36 Sr 0.50000000000000 0.50000000000000 0.00000000000000 87.620 > 33 37 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 33 38 Sr 0.50000000000000 0.00000000000000 0.50000000000000 87.620 > 33 39 Sr 0.00000000000000 0.50000000000000 0.50000000000000 87.620 > 33 40 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 > 33 41 Sr 0.25000000000000 0.25000000000000 0.25000000000000 87.620 > 33 42 Sr 0.75000000000000 0.25000000000000 0.25000000000000 87.620 > 33 43 Sr 0.25000000000000 0.75000000000000 0.25000000000000 87.620 > 33 44 Sr 0.75000000000000 0.75000000000000 0.25000000000000 87.620 > 33 45 Sr 0.25000000000000 0.25000000000000 0.75000000000000 87.620 > 33 46 Sr 0.75000000000000 0.25000000000000 0.75000000000000 87.620 > 33 47 Sr 0.25000000000000 0.75000000000000 0.75000000000000 87.620 > 33 48 Sr 0.75000000000000 0.75000000000000 0.75000000000000 87.620 > 33 49 Te 0.33824099455431 0.41175900544569 0.12500000000000 127.600 > 49 50 Te 0.83824099455431 0.41175900544569 0.12500000000000 127.600 > 49 51 Te 0.33824099455431 0.91175900544569 0.12500000000000 127.600 > 49 52 Te 0.83824099455431 0.91175900544569 0.12500000000000 127.600 > 49 53 Te 0.33824099455431 0.41175900544569 0.62500000000000 127.600 > 49 54 Te 0.83824099455431 0.41175900544569 0.62500000000000 127.600 > 49 55 Te 0.33824099455431 0.91175900544569 0.62500000000000 127.600 > 49 56 Te 0.83824099455431 0.91175900544569 0.62500000000000 127.600 > 49 57 Te 0.16175900544569 0.41175900544569 0.37500000000000 127.600 > 57 58 Te 0.66175900544569 0.41175900544569 0.37500000000000 127.600 > 57 59 Te 0.16175900544569 0.91175900544569 0.37500000000000 127.600 > 57 60 Te 0.66175900544569 0.91175900544569 0.37500000000000 127.600 > 57 61 Te 0.16175900544569 0.41175900544569 0.87500000000000 127.600 > 57 62 Te 0.66175900544569 0.41175900544569 0.87500000000000 127.600 > 57 63 Te 0.16175900544569 0.91175900544569 0.87500000000000 127.600 > 57 64 Te 0.66175900544569 0.91175900544569 0.87500000000000 127.600 > 57 65 Te 0.33824099455431 0.08824099455431 0.37500000000000 127.600 > 65 66 Te 0.83824099455431 0.08824099455431 0.37500000000000 127.600 > 65 67 Te 0.33824099455431 0.58824099455431 0.37500000000000 127.600 > 65 68 Te 0.83824099455431 0.58824099455431 0.37500000000000 127.600 > 65 69 Te 0.33824099455431 0.08824099455431 0.87500000000000 127.600 > 65 70 Te 0.83824099455431 0.08824099455431 0.87500000000000 127.600 > 65 71 Te 0.33824099455431 0.58824099455431 0.87500000000000 127.600 > 65 72 Te 0.83824099455431 0.58824099455431 0.87500000000000 127.600 > 65 73 Te 0.16175900544569 0.08824099455431 0.12500000000000 127.600 > 73 74 Te 0.66175900544569 0.08824099455431 0.12500000000000 127.600 > 73 75 Te 0.16175900544569 0.58824099455431 0.12500000000000 127.600 > 73 76 Te 0.66175900544569 0.58824099455431 0.12500000000000 127.600 > 73 77 Te 0.16175900544569 0.08824099455431 0.62500000000000 127.600 > 73 78 Te 0.66175900544569 0.08824099455431 0.62500000000000 127.600 > 73 79 Te 0.16175900544569 0.58824099455431 0.62500000000000 127.600 > 73 80 Te 0.66175900544569 0.58824099455431 0.62500000000000 127.600 > 73 81 Te 0.08824099455431 0.16175900544569 0.37500000000000 127.600 > 49 82 Te 0.58824099455431 0.16175900544569 0.37500000000000 127.600 > 49 83 Te 0.08824099455431 0.66175900544569 0.37500000000000 127.600 > 49 84 Te 0.58824099455431 0.66175900544569 0.37500000000000 127.600 > 49 85 Te 0.08824099455431 0.16175900544569 0.87500000000000 127.600 > 49 86 Te 0.58824099455431 0.16175900544569 0.87500000000000 127.600 > 49 87 Te 0.08824099455431 0.66175900544569 0.87500000000000 127.600 > 49 88 Te 0.58824099455431 0.66175900544569 0.87500000000000 127.600 > 49 89 Te 0.41175900544569 0.16175900544569 0.12500000000000 127.600 > 57 90 Te 0.91175900544569 0.16175900544569 0.12500000000000 127.600 > 57 91 Te 0.41175900544569 0.66175900544569 0.12500000000000 127.600 > 57 92 Te 0.91175900544569 0.66175900544569 0.12500000000000 127.600 > 57 93 Te 0.41175900544569 0.16175900544569 0.62500000000000 127.600 > 57 94 Te 0.91175900544569 0.16175900544569 0.62500000000000 127.600 > 57 95 Te 0.41175900544569 0.66175900544569 0.62500000000000 127.600 > 57 96 Te 0.91175900544569 0.66175900544569 0.62500000000000 127.600 > 57 97 Te 0.08824099455431 0.33824099455431 0.12500000000000 127.600 > 65 98 Te 0.58824099455431 0.33824099455431 0.12500000000000 127.600 > 65 99 Te 0.08824099455431 0.83824099455431 0.12500000000000 127.600 > 65 100 Te 0.58824099455431 0.83824099455431 0.12500000000000 127.600 > 65 101 Te 0.08824099455431 0.33824099455431 0.62500000000000 127.600 > 65 102 Te 0.58824099455431 0.33824099455431 0.62500000000000 127.600 > 65 103 Te 0.08824099455431 0.83824099455431 0.62500000000000 127.600 > 65 104 Te 0.58824099455431 0.83824099455431 0.62500000000000 127.600 > 65 105 Te 0.41175900544569 0.33824099455431 0.37500000000000 127.600 > 73 106 Te 0.91175900544569 0.33824099455431 0.37500000000000 127.600 > 73 107 Te 0.41175900544569 0.83824099455431 0.37500000000000 127.600 > 73 108 Te 0.91175900544569 0.83824099455431 0.37500000000000 127.600 > 73 109 Te 0.41175900544569 0.33824099455431 0.87500000000000 127.600 > 73 110 Te 0.91175900544569 0.33824099455431 0.87500000000000 127.600 > 73 111 Te 0.41175900544569 0.83824099455431 0.87500000000000 127.600 > 73 112 Te 0.91175900544569 0.83824099455431 0.87500000000000 127.600 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.3888762 0.0000000 0.0000000 0.0000000 7.3888762 0.0000000 0.0000000 0.0000000 9.5008214 -------------------------- Born effective charges -------------------------- 1 Al 2.0704854 0.0000000 0.0000000 0.0000000 2.1597944 0.0000000 0.0000000 0.0000000 3.3208918 2 Al 2.1597944 0.0000000 0.0000000 0.0000000 2.0704854 0.0000000 0.0000000 0.0000000 3.3208918 3 Sr 2.9553029 0.0000000 0.0000000 0.0000000 2.9553029 0.0000000 0.0000000 0.0000000 2.2142181 4 Te -1.7963957 0.1691835 0.2795014 0.1691835 -1.7963957 0.2795014 0.4530972 0.4530972 -2.2140004 5 Te -1.7963957 -0.1691835 0.2795014 -0.1691835 -1.7963957 -0.2795014 0.4530972 -0.4530972 -2.2140004 6 Te -1.7963957 -0.1691835 -0.2795014 -0.1691835 -1.7963957 0.2795014 -0.4530972 0.4530972 -2.2140004 7 Te -1.7963957 0.1691835 -0.2795014 0.1691835 -1.7963957 -0.2795014 -0.4530972 -0.4530972 -2.2140004 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000003 (yyy) 0.00000003 (yyy) 0.00000003 (yyy) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 2 6 48 ] Grid generation matrix: [ 0 6 6 ] [ 6 0 6 ] [ 8 8 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: 0.68, Number of G-points: 305, Lambda: 0.20 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/74) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 74 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 1.084 ( 0.000 0.000 0.000) 0.000 2.132 ( 0.000 -0.000 0.000) 0.000 2.132 ( 0.000 0.000 0.000) 0.000 2.229 ( 0.000 -0.000 0.000) 0.000 2.229 ( 0.000 0.000 0.000) 0.000 2.253 ( -0.000 0.000 0.000) 0.000 2.601 ( 0.000 0.000 0.000) 0.000 3.218 ( 0.000 -0.000 0.000) 0.000 3.407 ( 0.000 -0.000 0.000) 0.000 3.407 ( 0.000 -0.000 0.000) 0.000 3.552 ( 0.000 0.000 0.000) 0.000 4.251 ( 0.000 0.000 0.000) 0.000 7.704 ( -0.000 0.000 0.000) 0.000 7.704 ( 0.000 0.000 0.000) 0.000 8.395 ( 0.000 -0.000 0.000) 0.000 9.082 ( -0.000 0.000 -0.000) 0.000 9.082 ( -0.000 0.000 0.000) 0.000 10.272 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/74) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.136 ( 0.000 0.000 0.000) 0.000 1.300 ( 0.000 0.000 0.000) 0.000 1.688 ( 0.000 0.000 0.000) 0.000 1.762 ( 0.000 0.000 0.000) 0.000 1.907 ( -0.000 0.000 0.000) 0.000 2.039 ( 0.000 0.000 -0.000) 0.000 2.075 ( -0.000 -0.000 0.000) 0.000 2.314 ( 0.000 -0.000 -0.000) 0.000 2.377 ( -0.000 0.000 0.000) 0.000 2.473 ( 0.000 0.000 0.000) 0.000 2.768 ( 0.000 0.000 0.000) 0.000 3.210 ( 0.000 0.000 0.000) 0.000 3.369 ( 0.000 0.000 0.000) 0.000 4.053 ( 0.000 0.000 -0.000) 0.000 4.064 ( -0.000 0.000 0.000) 0.000 7.686 ( 0.000 0.000 0.000) 0.000 7.955 ( 0.000 0.000 0.000) 0.000 9.222 ( 0.000 0.000 0.000) 0.000 9.563 ( -0.000 0.000 0.000) 0.000 9.742 ( 0.000 0.000 -0.000) 0.000 9.794 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 3 (3/74) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.140 ( 1.785 -1.731 -1.963) 3.168 1.349 ( 1.201 2.818 -5.702) 6.473 1.624 ( -2.138 -2.798 -2.817) 4.509 1.782 ( -0.591 2.231 -1.397) 2.698 1.896 ( -0.431 -0.207 5.680) 5.700 1.971 ( 0.156 -2.729 1.913) 3.336 2.137 ( -1.356 3.054 -0.151) 3.345 2.277 ( -2.279 0.095 -4.639) 5.169 2.329 ( -2.005 0.329 1.852) 2.749 2.507 ( 4.055 -2.588 -4.362) 6.494 2.829 ( 4.170 -0.706 -2.664) 4.998 3.179 ( -0.439 -1.424 -1.460) 2.086 3.387 ( -2.035 3.021 5.253) 6.392 4.039 ( 0.245 -0.670 4.725) 4.779 4.086 ( -0.332 1.273 -4.601) 4.785 7.684 ( -0.143 0.027 -0.998) 1.008 7.953 ( -0.059 -0.049 -0.983) 0.986 9.221 ( 0.255 -0.325 -2.379) 2.414 9.563 ( 1.138 -0.969 4.601) 4.837 9.659 ( 0.491 -3.380 9.678) 10.263 9.904 ( -3.007 7.377 -15.024) 17.005 ======================= Grid point 4 (4/74) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.315 ( 8.904 8.904 0.000) 12.592 0.575 ( 13.040 13.040 0.000) 18.442 0.885 ( 19.592 19.592 0.000) 27.707 1.170 ( 4.213 4.213 0.000) 5.959 2.013 ( -5.856 -5.856 0.000) 8.282 2.086 ( -2.785 -2.785 0.000) 3.939 2.108 ( -0.895 -0.895 0.000) 1.266 2.351 ( 2.729 2.729 0.000) 3.859 2.374 ( 1.037 1.037 0.000) 1.466 2.655 ( 2.880 2.880 0.000) 4.073 3.225 ( 0.109 0.109 0.000) 0.155 3.295 ( -3.681 -3.681 0.000) 5.205 3.661 ( 3.512 3.512 0.000) 4.967 3.704 ( -4.780 -4.780 0.000) 6.760 4.254 ( 0.182 0.182 0.000) 0.258 7.711 ( 0.284 0.284 0.000) 0.401 7.725 ( 0.199 0.199 0.000) 0.282 8.393 ( -0.079 -0.079 0.000) 0.112 9.123 ( 1.522 1.522 0.000) 2.153 9.683 ( 0.728 0.728 0.000) 1.030 10.328 ( 2.686 2.686 0.000) 3.798 ======================= Grid point 5 (5/74) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.733 ( 11.305 11.305 0.000) 15.988 1.009 ( 7.856 7.856 0.000) 11.110 1.411 ( 6.492 6.492 0.000) 9.181 1.511 ( 10.562 10.562 0.000) 14.937 1.753 ( -6.337 -6.337 0.000) 8.962 1.925 ( -4.700 -4.700 0.000) 6.646 2.094 ( 0.323 0.323 0.000) 0.456 2.305 ( -4.074 -4.074 0.000) 5.761 2.550 ( 7.119 7.119 0.000) 10.067 2.818 ( 4.578 4.578 0.000) 6.474 3.151 ( -3.328 -3.328 0.000) 4.707 3.196 ( -1.955 -1.955 0.000) 2.765 3.450 ( -6.902 -6.902 0.000) 9.761 3.786 ( 2.365 2.365 0.000) 3.345 4.269 ( 0.514 0.514 0.000) 0.726 7.722 ( 0.195 0.195 0.000) 0.276 7.734 ( 0.196 0.196 0.000) 0.277 8.390 ( -0.048 -0.048 0.000) 0.068 9.164 ( 0.320 0.320 0.000) 0.453 9.694 ( -0.326 -0.326 0.000) 0.461 10.467 ( 3.580 3.580 0.000) 5.063 ======================= Grid point 9 (6/74) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( 0.000 0.000 0.000) 0.000 1.158 ( -0.000 -0.000 0.000) 0.000 1.421 ( 0.000 0.000 0.000) 0.000 1.706 ( 0.000 0.000 0.000) 0.000 1.727 ( 0.000 0.000 0.000) 0.000 1.810 ( 0.000 0.000 0.000) 0.000 2.107 ( 0.000 0.000 0.000) 0.000 2.157 ( 0.000 0.000 0.000) 0.000 2.802 ( 0.000 0.000 0.000) 0.000 2.965 ( 0.000 0.000 0.000) 0.000 3.038 ( 0.000 0.000 0.000) 0.000 3.074 ( 0.000 0.000 0.000) 0.000 3.283 ( 0.000 0.000 0.000) 0.000 3.837 ( 0.000 0.000 0.000) 0.000 4.283 ( 0.000 0.000 0.000) 0.000 7.726 ( 0.000 0.000 0.000) 0.000 7.738 ( 0.000 0.000 0.000) 0.000 8.390 ( 0.000 0.000 0.000) 0.000 9.164 ( 0.000 0.000 0.000) 0.000 9.678 ( 0.000 0.000 0.000) 0.000 10.554 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 15 (7/74) ======================= q-point: ( 0.15 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.498 ( 0.000 12.634 12.866) 18.032 0.542 ( 0.000 10.760 14.820) 18.314 0.937 ( -0.000 15.521 27.911) 31.937 1.205 ( -0.000 3.369 6.812) 7.599 1.994 ( 0.000 -1.418 -7.106) 7.246 2.098 ( -0.000 -4.403 -2.127) 4.890 2.202 ( -0.000 -0.608 0.145) 0.625 2.218 ( -0.000 -0.775 0.972) 1.243 2.371 ( 0.000 5.447 -2.200) 5.875 2.713 ( -0.000 -2.949 4.848) 5.675 3.034 ( 0.000 0.645 -14.890) 14.904 3.301 ( 0.000 -2.257 -5.835) 6.256 3.589 ( 0.000 1.373 0.483) 1.456 3.736 ( 0.000 4.651 3.775) 5.990 4.237 ( 0.000 0.012 -1.616) 1.616 7.663 ( 0.000 0.975 -2.397) 2.587 7.770 ( -0.000 0.362 3.283) 3.303 8.818 ( -0.000 -14.452 23.122) 27.268 9.149 ( 0.000 2.443 3.917) 4.617 9.620 ( 0.000 1.997 -1.979) 2.812 10.250 ( 0.000 2.509 -5.167) 5.744 ======================= Grid point 16 (8/74) ======================= q-point: (-0.35 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.077 ( -0.000 -3.066 -4.530) 5.470 1.171 ( 0.000 -4.435 -9.260) 10.268 1.548 ( 0.000 -0.632 -7.892) 7.918 1.735 ( 0.000 0.682 -3.727) 3.789 1.970 ( 0.000 0.595 -1.838) 1.932 2.037 ( -0.000 0.785 3.758) 3.839 2.107 ( -0.000 -2.759 -0.984) 2.930 2.257 ( -0.000 -3.467 -4.744) 5.876 2.304 ( -0.000 -0.992 -0.120) 0.999 2.524 ( -0.000 -1.958 11.372) 11.539 2.769 ( 0.000 0.465 -0.431) 0.634 3.169 ( -0.000 -0.696 -0.017) 0.697 3.494 ( 0.000 3.467 3.965) 5.267 3.991 ( 0.000 1.231 -5.751) 5.881 4.122 ( -0.000 -0.397 4.200) 4.218 7.665 ( -0.000 -0.924 -0.834) 1.245 7.913 ( 0.000 -0.910 -2.961) 3.098 9.169 ( 0.000 -1.745 -3.363) 3.789 9.452 ( 0.000 1.936 -10.422) 10.600 9.710 ( 0.000 5.040 -7.921) 9.388 9.932 ( -0.000 -4.287 14.727) 15.338 ======================= Grid point 17 (9/74) ======================= q-point: (-0.35 -0.02 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( 0.785 -0.785 -6.524) 6.618 1.130 ( 3.405 -3.405 -14.268) 15.059 1.531 ( 0.175 -0.175 -5.917) 5.922 1.739 ( -1.295 1.295 -4.137) 4.525 1.989 ( -0.264 0.264 3.823) 3.841 2.010 ( 0.405 -0.405 -5.378) 5.409 2.089 ( 0.568 -0.568 -3.636) 3.724 2.185 ( 1.965 -1.965 -1.185) 3.021 2.333 ( 0.898 -0.898 0.497) 1.363 2.492 ( 0.690 -0.690 10.493) 10.538 2.788 ( 0.254 -0.254 -0.630) 0.725 3.162 ( 0.306 -0.306 1.155) 1.234 3.526 ( -1.336 1.336 3.443) 3.927 4.005 ( -0.703 0.703 -6.136) 6.216 4.121 ( 0.111 -0.111 4.350) 4.353 7.654 ( 0.434 -0.434 -1.294) 1.433 7.902 ( 0.522 -0.522 -3.205) 3.289 9.147 ( 1.113 -1.113 -3.333) 3.686 9.463 ( 0.182 -0.182 -8.160) 8.164 9.784 ( -5.244 5.244 -11.762) 13.905 9.890 ( 1.804 -1.804 14.823) 15.041 ======================= Grid point 18 (10/74) ======================= q-point: ( 0.15 -0.02 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.736 ( -0.397 14.562 9.890) 17.608 0.916 ( 6.889 12.464 5.651) 15.321 1.264 ( 4.010 7.893 3.582) 9.550 1.455 ( 6.824 11.271 11.068) 17.208 1.917 ( -4.861 -3.709 -0.982) 6.193 1.942 ( -3.993 -1.243 -2.262) 4.754 2.148 ( -0.763 -2.457 3.117) 4.042 2.298 ( 5.079 -1.865 -1.541) 5.625 2.443 ( -1.262 4.516 -3.368) 5.773 2.727 ( 2.001 2.593 -0.204) 3.282 3.034 ( -0.624 -0.046 -11.360) 11.377 3.248 ( 1.467 -4.480 -2.038) 5.136 3.534 ( -1.590 -5.869 2.083) 6.427 3.797 ( -0.586 2.627 2.086) 3.405 4.243 ( 0.354 0.425 -1.753) 1.838 7.684 ( 0.147 0.686 -1.796) 1.928 7.783 ( 0.275 0.566 3.674) 3.727 8.605 ( -1.560 -4.212 19.462) 19.974 9.213 ( -1.980 4.689 2.003) 5.470 9.660 ( -0.209 1.380 -3.297) 3.580 10.351 ( 2.208 4.692 -5.728) 7.727 ======================= Grid point 19 (11/74) ======================= q-point: ( 0.15 -0.02 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.074 ( 4.801 11.951 5.989) 14.203 1.210 ( 2.929 4.794 5.340) 7.751 1.493 ( 0.178 3.256 0.057) 3.261 1.589 ( -1.880 1.584 -2.367) 3.412 1.752 ( -4.764 -0.495 -0.863) 4.867 1.921 ( -0.900 3.656 4.598) 5.943 2.105 ( 0.855 -1.605 1.839) 2.586 2.206 ( -4.763 -3.124 -1.991) 6.034 2.639 ( 6.765 4.138 -4.578) 9.157 2.846 ( 2.946 2.485 -5.787) 6.954 3.017 ( 0.244 -0.555 -2.201) 2.283 3.164 ( -0.995 -4.617 0.286) 4.732 3.343 ( -3.181 -4.655 2.793) 6.292 3.834 ( 0.347 0.860 0.789) 1.218 4.264 ( 0.387 0.444 -1.619) 1.723 7.694 ( -0.190 0.399 -1.489) 1.554 7.798 ( 0.122 0.342 4.223) 4.239 8.542 ( -0.059 -1.156 15.162) 15.206 9.240 ( -4.174 4.453 1.912) 6.396 9.660 ( -1.506 0.871 -3.193) 3.636 10.484 ( 0.988 3.532 -6.078) 7.099 ======================= Grid point 21 (12/74) ======================= q-point: (-0.35 -0.02 0.52) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.161 ( 2.462 2.068 -0.686) 3.287 1.314 ( 6.268 2.198 -0.231) 6.646 1.549 ( 0.047 0.220 -9.908) 9.910 1.720 ( 1.939 -1.930 -1.010) 2.916 1.916 ( -3.182 -1.884 -4.392) 5.741 2.020 ( -0.679 -0.490 5.088) 5.157 2.116 ( 1.889 -3.680 0.281) 4.146 2.194 ( -1.341 -3.160 -0.492) 3.468 2.475 ( 2.280 4.431 -0.910) 5.066 2.532 ( 1.879 -0.643 8.910) 9.128 2.848 ( 2.720 5.547 0.977) 6.255 3.187 ( 1.186 -0.374 -1.265) 1.774 3.381 ( -5.177 -2.129 3.066) 6.382 3.964 ( -1.025 -0.215 -5.181) 5.285 4.143 ( 1.032 0.385 4.021) 4.169 7.682 ( 0.835 -0.291 -0.148) 0.897 7.933 ( 0.779 0.117 -2.176) 2.315 9.202 ( 0.790 0.705 -6.175) 6.265 9.374 ( -3.635 -0.935 -11.772) 12.355 9.648 ( 0.059 -1.359 -1.145) 1.778 10.052 ( 6.115 0.363 14.944) 16.151 ======================= Grid point 24 (13/74) ======================= q-point: (-0.35 -0.02 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.216 ( -1.633 1.633 0.564) 2.377 1.424 ( 2.935 -2.935 7.244) 8.349 1.564 ( -0.521 0.521 -9.486) 9.514 1.739 ( 1.650 -1.650 -1.713) 2.895 1.837 ( -0.304 0.304 -5.968) 5.983 1.977 ( 1.468 -1.468 8.119) 8.380 2.088 ( 3.476 -3.476 -3.681) 6.141 2.142 ( 0.602 -0.602 -1.630) 1.839 2.498 ( -0.110 0.110 9.926) 9.927 2.594 ( -1.420 1.420 0.949) 2.221 2.994 ( -3.073 3.073 3.412) 5.525 3.182 ( 1.444 -1.444 -2.716) 3.397 3.272 ( -0.045 0.045 0.912) 0.914 3.950 ( -0.294 0.294 -5.074) 5.091 4.161 ( 0.367 -0.367 4.067) 4.100 7.687 ( 0.626 -0.626 0.112) 0.892 7.943 ( 0.284 -0.284 -1.654) 1.703 9.226 ( -1.021 1.021 -10.510) 10.608 9.315 ( 0.088 -0.088 -7.835) 7.836 9.636 ( 1.118 -1.118 0.081) 1.583 10.131 ( 3.266 -3.266 15.215) 15.901 ======================= Grid point 28 (14/74) ======================= q-point: ( 0.29 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.942 ( 0.000 9.218 8.823) 12.760 0.985 ( 0.000 9.618 10.350) 14.129 1.381 ( -0.000 1.185 9.282) 9.357 1.626 ( -0.000 5.666 11.098) 12.461 1.882 ( 0.000 1.052 0.511) 1.170 2.051 ( 0.000 2.279 2.622) 3.474 2.135 ( 0.000 -0.858 -4.359) 4.443 2.225 ( -0.000 -0.902 1.090) 1.415 2.369 ( 0.000 1.380 -5.452) 5.624 2.743 ( 0.000 0.907 -0.397) 0.990 2.781 ( 0.000 1.115 -12.362) 12.412 3.183 ( -0.000 -1.705 -1.383) 2.195 3.556 ( -0.000 -3.026 -2.386) 3.853 3.877 ( -0.000 0.023 5.975) 5.975 4.192 ( 0.000 0.255 -3.188) 3.198 7.660 ( 0.000 1.273 -0.434) 1.344 7.849 ( -0.000 0.984 3.661) 3.791 9.000 ( -0.000 -5.093 16.605) 17.368 9.285 ( -0.000 1.870 4.500) 4.873 9.634 ( 0.000 0.576 0.836) 1.016 10.173 ( 0.000 4.583 -10.699) 11.639 ======================= Grid point 29 (15/74) ======================= q-point: (-0.21 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.790 ( 0.000 -5.500 -16.290) 17.193 0.833 ( 0.000 -4.747 -14.675) 15.423 1.356 ( 0.000 -1.704 -9.654) 9.803 1.485 ( 0.000 -6.348 -27.602) 28.323 1.861 ( -0.000 -0.418 5.638) 5.653 2.068 ( 0.000 2.509 1.201) 2.782 2.147 ( -0.000 0.296 4.477) 4.486 2.210 ( -0.000 -2.481 3.436) 4.238 2.347 ( -0.000 -0.454 0.340) 0.567 2.734 ( -0.000 -0.838 13.887) 13.912 2.775 ( 0.000 1.327 0.027) 1.327 3.203 ( -0.000 0.015 3.926) 3.926 3.574 ( -0.000 -0.902 1.086) 1.412 3.877 ( 0.000 -0.010 -8.067) 8.067 4.192 ( -0.000 0.104 3.143) 3.145 7.637 ( -0.000 -0.981 0.339) 1.038 7.832 ( 0.000 -0.610 -3.384) 3.439 9.061 ( 0.000 0.704 -5.525) 5.570 9.294 ( 0.000 1.950 -10.039) 10.227 9.662 ( 0.000 3.393 -6.426) 7.267 10.106 ( -0.000 -2.079 10.143) 10.354 ======================= Grid point 31 (16/74) ======================= q-point: ( 0.29 -0.04 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.125 ( 1.498 7.353 3.718) 8.375 1.244 ( 3.094 9.418 6.795) 12.019 1.437 ( 1.326 3.998 0.854) 4.298 1.686 ( -1.731 2.083 3.235) 4.219 1.840 ( -3.208 -1.940 1.606) 4.079 2.068 ( -5.689 2.817 3.946) 7.475 2.102 ( 0.673 -1.022 -2.018) 2.360 2.239 ( -1.895 -1.661 -1.977) 3.203 2.441 ( 6.050 2.601 -1.545) 6.764 2.720 ( -2.011 1.751 -7.211) 7.688 2.888 ( 4.455 2.989 -4.697) 7.130 3.162 ( 0.978 -1.968 1.427) 2.620 3.431 ( -2.519 -6.032 -1.372) 6.679 3.875 ( -0.138 -0.122 3.872) 3.876 4.210 ( 0.459 0.836 -3.041) 3.187 7.683 ( -0.312 1.056 -0.375) 1.164 7.873 ( 0.291 0.884 3.976) 4.084 8.896 ( 0.119 -3.981 20.404) 20.789 9.326 ( -2.490 3.906 -1.028) 4.746 9.647 ( -1.637 1.829 -1.199) 2.732 10.300 ( 0.793 5.984 -11.145) 12.675 ======================= Grid point 32 (17/74) ======================= q-point: ( 0.29 -0.04 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 173 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.239 ( 0.108 -0.108 -1.585) 1.592 1.376 ( -0.278 0.278 8.948) 8.957 1.558 ( -4.626 4.626 -6.120) 8.958 1.688 ( -2.115 2.115 7.794) 8.348 1.735 ( -2.150 2.150 -0.443) 3.072 2.022 ( -1.584 1.584 1.596) 2.750 2.121 ( 0.401 -0.401 0.585) 0.815 2.136 ( -3.032 3.032 -4.644) 6.321 2.556 ( 3.447 -3.447 -1.934) 5.244 2.732 ( -1.129 1.129 -9.140) 9.279 3.049 ( 1.838 -1.838 -2.297) 3.469 3.098 ( -0.314 0.314 4.910) 4.930 3.308 ( 1.334 -1.334 -0.867) 2.076 3.871 ( -0.001 0.001 2.945) 2.945 4.227 ( -0.192 0.192 -2.907) 2.919 7.690 ( -0.745 0.745 -0.350) 1.111 7.887 ( -0.220 0.220 4.109) 4.121 8.858 ( 1.652 -1.652 20.546) 20.679 9.338 ( -3.878 3.878 -2.389) 5.982 9.645 ( -2.159 2.159 -1.345) 3.337 10.383 ( -2.757 2.757 -11.306) 11.960 ======================= Grid point 34 (18/74) ======================= q-point: (-0.21 -0.04 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.953 ( 8.360 1.980 -11.438) 14.305 1.038 ( 9.581 4.852 -7.216) 12.938 1.393 ( 1.342 1.117 -9.020) 9.188 1.640 ( 3.117 0.813 -6.226) 7.010 1.876 ( -0.470 -0.606 -1.617) 1.789 1.990 ( 1.872 -4.277 -4.203) 6.282 2.143 ( -2.068 -0.298 3.701) 4.250 2.269 ( -0.202 2.562 1.989) 3.250 2.374 ( 2.955 1.577 2.440) 4.144 2.693 ( 0.392 -2.442 5.961) 6.454 2.838 ( 2.309 3.494 6.451) 7.691 3.200 ( -1.530 1.135 2.421) 3.081 3.533 ( -3.647 -2.278 1.923) 4.710 3.876 ( -0.025 -0.080 -5.688) 5.689 4.197 ( 0.414 0.398 3.159) 3.211 7.662 ( 0.979 0.122 0.479) 1.097 7.855 ( 0.914 0.512 -3.725) 3.870 8.988 ( -4.545 -1.217 -18.125) 18.725 9.265 ( 1.642 -1.611 -4.421) 4.984 9.622 ( 0.474 -0.960 -0.060) 1.072 10.194 ( 4.311 1.968 10.882) 11.869 ======================= Grid point 35 (19/74) ======================= q-point: (-0.21 -0.04 0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.189 ( 5.690 4.452 -3.683) 8.110 1.320 ( 6.050 4.046 -6.149) 9.528 1.461 ( 2.885 0.388 -0.388) 2.936 1.648 ( 0.998 -1.526 -4.253) 4.628 1.748 ( -2.772 -5.523 -2.610) 6.708 1.976 ( 2.629 -2.690 -1.450) 4.031 2.106 ( -0.727 -0.923 3.672) 3.856 2.171 ( -3.317 -3.079 0.800) 4.596 2.573 ( 2.216 5.731 1.377) 6.297 2.697 ( 1.894 -0.473 9.362) 9.563 2.986 ( 4.216 5.237 1.129) 6.817 3.165 ( -3.377 -1.264 -0.115) 3.608 3.368 ( -4.368 -3.024 0.722) 5.362 3.872 ( -0.106 -0.074 -3.495) 3.498 4.220 ( 0.525 0.446 3.019) 3.096 7.675 ( 0.618 -0.334 0.478) 0.850 7.880 ( 0.499 0.265 -4.016) 4.056 8.900 ( -2.458 0.307 -21.402) 21.545 9.268 ( 2.634 -2.716 -0.600) 3.831 9.612 ( 0.996 -1.513 1.116) 2.127 10.318 ( 3.461 0.812 11.456) 11.995 ======================= Grid point 40 (20/74) ======================= q-point: ( 0.29 -0.04 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.829 ( -3.669 3.669 16.663) 17.452 0.880 ( -5.380 5.380 11.330) 13.648 1.370 ( -0.978 0.978 10.774) 10.862 1.546 ( -5.222 5.222 19.802) 21.135 1.863 ( -0.447 0.447 -3.008) 3.074 2.019 ( 3.100 -3.100 0.156) 4.387 2.174 ( 0.455 -0.455 -4.401) 4.448 2.227 ( -2.983 2.983 -3.681) 5.599 2.349 ( -0.195 0.195 -0.840) 0.884 2.711 ( 1.826 -1.826 -7.383) 7.821 2.793 ( -1.888 1.888 -5.407) 6.030 3.213 ( -0.317 0.317 -4.381) 4.404 3.573 ( 0.502 -0.502 -1.739) 1.879 3.876 ( 0.007 -0.007 7.477) 7.477 4.192 ( -0.068 0.068 -3.160) 3.161 7.644 ( -0.687 0.687 -0.428) 1.061 7.839 ( -0.598 0.598 3.484) 3.585 9.051 ( 1.386 -1.386 9.246) 9.452 9.270 ( 1.697 -1.697 10.416) 10.689 9.634 ( 1.677 -1.677 3.725) 4.416 10.128 ( -2.157 2.157 -10.403) 10.841 ======================= Grid point 41 (21/74) ======================= q-point: ( 0.44 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.138 ( 0.000 1.993 0.159) 1.999 1.291 ( 0.000 7.883 1.329) 7.994 1.545 ( -0.000 -0.824 10.419) 10.452 1.746 ( 0.000 1.796 1.483) 2.329 1.945 ( -0.000 -2.299 3.411) 4.114 2.009 ( 0.000 -1.119 -4.274) 4.418 2.152 ( 0.000 1.021 -4.308) 4.427 2.254 ( -0.000 -0.911 1.533) 1.783 2.399 ( 0.000 4.910 5.618) 7.461 2.556 ( 0.000 0.781 -12.302) 12.327 2.782 ( 0.000 2.104 -0.862) 2.274 3.191 ( 0.000 1.463 1.856) 2.364 3.402 ( -0.000 -5.127 -3.082) 5.982 3.966 ( -0.000 -1.158 5.079) 5.209 4.138 ( 0.000 1.174 -3.904) 4.076 7.685 ( 0.000 0.961 0.078) 0.964 7.932 ( -0.000 0.907 2.380) 2.547 9.195 ( -0.000 0.535 6.760) 6.781 9.384 ( -0.000 -3.588 9.952) 10.579 9.664 ( -0.000 -0.259 0.955) 0.990 10.048 ( 0.000 7.086 -14.530) 16.166 ======================= Grid point 42 (22/74) ======================= q-point: (-0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.357 ( 0.000 0.000 -20.692) 20.692 0.435 ( 0.000 0.000 -20.639) 20.639 0.733 ( 0.000 0.000 -38.003) 38.003 1.187 ( 0.000 0.000 -5.901) 5.901 2.007 ( -0.000 -0.000 7.528) 7.528 2.152 ( -0.000 -0.000 3.696) 3.696 2.203 ( 0.000 0.000 -1.165) 1.165 2.228 ( -0.000 -0.000 2.626) 2.626 2.292 ( 0.000 0.000 -3.053) 3.053 2.798 ( 0.000 0.000 -0.238) 0.238 3.028 ( -0.000 -0.000 15.444) 15.444 3.288 ( -0.000 -0.000 6.058) 6.058 3.506 ( 0.000 0.000 -4.114) 4.114 3.693 ( 0.000 0.000 -10.392) 10.392 4.237 ( -0.000 -0.000 1.538) 1.538 7.650 ( -0.000 -0.000 2.289) 2.289 7.766 ( 0.000 0.000 -3.208) 3.208 9.041 ( -0.000 -0.000 0.389) 0.389 9.184 ( 0.000 0.000 -6.589) 6.589 9.583 ( 0.000 0.000 -4.888) 4.888 10.225 ( -0.000 -0.000 4.962) 4.962 ======================= Grid point 43 (23/74) ======================= q-point: (-0.06 -0.06 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.509 ( 5.672 5.672 -16.249) 18.121 0.671 ( 10.451 10.451 -9.572) 17.609 1.091 ( 10.693 10.693 -18.101) 23.586 1.251 ( 5.765 5.765 -8.565) 11.825 1.976 ( -1.706 -1.706 6.717) 7.137 2.016 ( -5.174 -5.174 0.118) 7.319 2.186 ( -1.254 -1.254 -2.960) 3.450 2.303 ( 3.391 3.391 4.112) 6.317 2.368 ( 0.962 0.962 0.826) 1.592 2.699 ( -0.127 -0.127 -3.152) 3.157 3.031 ( 0.082 0.082 13.854) 13.855 3.309 ( -1.031 -1.031 3.962) 4.222 3.614 ( -0.642 -0.642 3.743) 3.851 3.738 ( 1.827 1.827 -6.411) 6.912 4.238 ( 0.135 0.135 1.671) 1.682 7.671 ( 0.610 0.610 2.260) 2.419 7.773 ( 0.346 0.346 -3.393) 3.428 8.721 ( -6.971 -6.971 -23.953) 25.902 9.151 ( 1.279 1.279 -3.143) 3.626 9.635 ( 1.097 1.097 2.981) 3.361 10.277 ( 2.538 2.538 5.394) 6.479 ======================= Grid point 44 (24/74) ======================= q-point: ( 0.44 -0.06 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.175 ( 1.787 -0.531 -2.132) 2.832 1.463 ( -0.752 7.059 -6.416) 9.569 1.549 ( 0.795 0.871 9.430) 9.504 1.761 ( -1.332 0.410 0.312) 1.428 1.858 ( -1.541 -1.280 3.114) 3.703 2.004 ( -0.475 -1.097 -5.738) 5.862 2.129 ( -1.388 -0.115 0.256) 1.416 2.203 ( -3.826 2.101 3.358) 5.507 2.478 ( 1.521 -1.578 -3.427) 4.068 2.566 ( 1.045 1.149 -6.559) 6.740 2.903 ( 4.444 2.159 -4.215) 6.494 3.207 ( -0.733 -0.104 0.282) 0.792 3.297 ( -1.624 -1.834 2.693) 3.640 3.947 ( 0.019 -0.593 4.751) 4.788 4.166 ( -0.107 1.159 -3.798) 3.972 7.698 ( -0.438 0.753 -0.456) 0.983 7.947 ( -0.120 0.574 1.732) 1.829 9.200 ( 1.095 -0.888 14.863) 14.930 9.330 ( -0.867 -0.651 1.034) 1.498 9.658 ( -0.925 0.666 -1.677) 2.027 10.186 ( -2.020 6.694 -14.318) 15.934 ======================= Grid point 46 (25/74) ======================= q-point: (-0.06 -0.06 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.835 ( 9.798 9.798 -9.823) 16.985 1.075 ( 7.992 7.992 -5.943) 12.769 1.366 ( 6.227 6.227 1.462) 8.927 1.585 ( 3.915 3.915 -4.773) 7.310 1.792 ( -4.952 -4.952 -3.310) 7.747 1.894 ( -1.257 -1.257 1.440) 2.288 2.132 ( -0.956 -0.956 -2.351) 2.712 2.291 ( -4.258 -4.258 1.514) 6.209 2.514 ( 6.916 6.916 3.206) 10.293 2.783 ( 3.271 3.271 3.764) 5.964 3.026 ( -0.313 -0.313 7.861) 7.874 3.241 ( -2.314 -2.314 0.140) 3.275 3.456 ( -5.679 -5.679 -0.970) 8.090 3.808 ( 1.425 1.425 -2.317) 3.070 4.253 ( 0.552 0.552 1.695) 1.866 7.688 ( 0.238 0.238 1.710) 1.743 7.790 ( 0.397 0.397 -3.979) 4.018 8.570 ( -1.652 -1.652 -17.312) 17.469 9.191 ( 0.399 0.399 -2.523) 2.586 9.654 ( -0.188 -0.188 3.403) 3.414 10.411 ( 3.488 3.488 5.928) 7.712 ======================= Grid point 47 (26/74) ======================= q-point: (-0.06 -0.06 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.167 ( 0.000 0.000 -5.954) 5.954 1.225 ( 0.000 0.000 -6.630) 6.630 1.475 ( 0.000 0.000 -5.771) 5.771 1.559 ( 0.000 0.000 9.509) 9.509 1.711 ( 0.000 0.000 1.187) 1.187 1.920 ( 0.000 0.000 -4.856) 4.856 2.117 ( 0.000 0.000 -1.355) 1.355 2.141 ( 0.000 0.000 1.929) 1.929 2.719 ( 0.000 0.000 5.953) 5.953 2.883 ( 0.000 0.000 9.987) 9.987 3.030 ( 0.000 0.000 -4.432) 4.432 3.130 ( 0.000 0.000 0.222) 0.222 3.307 ( 0.000 0.000 -2.569) 2.569 3.839 ( 0.000 0.000 -0.515) 0.515 4.268 ( 0.000 0.000 1.572) 1.572 7.692 ( 0.000 0.000 1.592) 1.592 7.799 ( 0.000 0.000 -4.329) 4.329 8.541 ( 0.000 0.000 -15.151) 15.151 9.194 ( 0.000 0.000 -2.679) 2.679 9.643 ( 0.000 0.000 3.189) 3.189 10.496 ( 0.000 0.000 6.141) 6.141 ======================= Grid point 50 (27/74) ======================= q-point: ( 0.44 -0.06 -0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.088 ( -3.458 1.262 3.887) 5.354 1.213 ( -4.375 3.920 9.524) 11.190 1.538 ( -0.623 -0.894 5.447) 5.554 1.713 ( 0.948 -1.521 4.230) 4.594 1.966 ( 1.711 -0.627 4.042) 4.434 2.030 ( -0.387 -0.882 -4.652) 4.751 2.085 ( -0.269 -2.366 2.484) 3.441 2.215 ( -0.103 -1.630 -1.776) 2.413 2.394 ( -4.668 6.221 3.922) 8.710 2.504 ( -0.752 -1.606 -10.563) 10.711 2.805 ( -1.470 3.228 0.360) 3.565 3.170 ( -0.533 0.084 -0.585) 0.796 3.476 ( 3.744 -1.867 -4.000) 5.788 3.986 ( 1.100 -0.492 5.676) 5.802 4.127 ( -0.521 0.419 -4.208) 4.261 7.666 ( -0.711 0.043 0.776) 1.053 7.916 ( -0.803 0.353 2.726) 2.864 9.175 ( -1.564 0.653 3.368) 3.770 9.446 ( 2.379 -0.746 12.198) 12.450 9.679 ( 3.742 -2.607 6.875) 8.251 9.948 ( -4.014 1.598 -15.036) 15.644 ======================= Grid point 54 (28/74) ======================= q-point: (-0.42 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.122 ( -0.000 -0.875 -1.238) 1.516 1.332 ( 0.000 2.169 -7.891) 8.184 1.657 ( -0.000 -1.502 -1.402) 2.055 1.787 ( 0.000 1.360 -0.886) 1.624 1.901 ( -0.000 -1.086 4.397) 4.530 1.962 ( -0.000 -3.608 2.208) 4.230 2.152 ( 0.000 3.873 -1.126) 4.034 2.316 ( 0.000 -0.057 -1.677) 1.678 2.349 ( -0.000 -2.317 0.364) 2.345 2.455 ( 0.000 -1.232 -6.296) 6.415 2.783 ( 0.000 1.194 -1.873) 2.222 3.185 ( -0.000 -1.779 -1.578) 2.378 3.408 ( -0.000 2.864 5.138) 5.882 4.037 ( -0.000 -0.645 4.714) 4.758 4.089 ( 0.000 1.523 -4.573) 4.820 7.686 ( 0.000 -0.032 -1.150) 1.151 7.953 ( 0.000 -0.104 -1.142) 1.147 9.218 ( 0.000 -0.359 -2.664) 2.689 9.551 ( -0.000 -0.898 5.460) 5.533 9.655 ( -0.000 -3.862 8.047) 8.926 9.936 ( 0.000 8.638 -14.378) 16.773 ======================= Grid point 55 (29/74) ======================= q-point: ( 0.08 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.369 ( 0.000 17.875 -0.000) 17.875 0.416 ( 0.000 19.719 -0.000) 19.719 0.570 ( 0.000 27.294 -0.000) 27.294 1.129 ( 0.000 4.469 -0.000) 4.469 2.096 ( -0.000 -4.010 0.000) 4.010 2.116 ( -0.000 -1.511 0.000) 1.511 2.152 ( -0.000 -4.425 0.000) 4.425 2.223 ( -0.000 -0.458 0.000) 0.458 2.411 ( 0.000 5.840 -0.000) 5.840 2.623 ( 0.000 2.028 -0.000) 2.028 3.213 ( -0.000 -0.638 0.000) 0.638 3.378 ( -0.000 -2.638 0.000) 2.638 3.512 ( -0.000 -3.761 0.000) 3.761 3.816 ( 0.000 0.842 -0.000) 0.842 4.252 ( 0.000 0.103 -0.000) 0.103 7.708 ( 0.000 0.351 -0.000) 0.351 7.723 ( 0.000 0.207 -0.000) 0.207 8.394 ( -0.000 -0.105 0.000) 0.105 9.118 ( 0.000 3.566 -0.000) 3.566 9.673 ( 0.000 1.013 -0.000) 1.013 10.299 ( 0.000 2.695 -0.000) 2.695 ======================= Grid point 56 (30/74) ======================= q-point: ( 0.08 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.634 ( -2.249 18.230 -0.000) 18.368 0.857 ( 6.300 13.509 -0.000) 14.906 1.259 ( 11.786 15.539 -0.000) 19.503 1.310 ( 4.317 10.428 -0.000) 11.286 1.906 ( -7.478 -3.987 -0.000) 8.474 2.016 ( -4.017 -3.995 -0.000) 5.665 2.083 ( 0.557 -1.513 0.000) 1.612 2.314 ( 4.953 -2.149 0.000) 5.399 2.476 ( -1.428 5.012 -0.000) 5.211 2.728 ( 3.990 4.008 -0.000) 5.656 3.181 ( -0.005 -4.396 0.000) 4.396 3.251 ( -3.542 -1.102 -0.000) 3.709 3.495 ( 3.490 -9.631 0.000) 10.244 3.787 ( -2.938 3.466 -0.000) 4.544 4.260 ( 0.330 0.445 -0.000) 0.554 7.719 ( 0.106 0.453 -0.000) 0.465 7.730 ( 0.150 0.316 -0.000) 0.350 8.391 ( -0.019 -0.130 0.000) 0.131 9.192 ( -2.431 5.264 -0.000) 5.798 9.700 ( -0.181 1.046 -0.000) 1.062 10.406 ( 2.298 4.848 -0.000) 5.365 ======================= Grid point 57 (31/74) ======================= q-point: (-0.42 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.116 ( 0.594 -0.594 -1.886) 2.065 1.370 ( 0.807 -0.807 -11.238) 11.296 1.623 ( -2.430 2.430 -4.116) 5.362 1.801 ( 0.007 -0.007 2.484) 2.484 1.883 ( 1.400 -1.400 3.111) 3.688 1.925 ( 1.453 -1.453 2.546) 3.272 2.195 ( -2.233 2.233 2.854) 4.256 2.275 ( 0.122 -0.122 -8.281) 8.282 2.335 ( -0.186 0.186 4.234) 4.242 2.457 ( 1.976 -1.976 -9.461) 9.865 2.813 ( 0.686 -0.686 -3.146) 3.293 3.160 ( 0.483 -0.483 -0.662) 0.951 3.439 ( -1.814 1.814 5.846) 6.384 4.031 ( 0.165 -0.165 4.951) 4.956 4.108 ( -0.805 0.805 -4.718) 4.853 7.685 ( -0.023 0.023 -1.738) 1.738 7.952 ( 0.053 -0.053 -1.720) 1.722 9.213 ( 0.335 -0.335 -4.117) 4.144 9.545 ( 0.649 -0.649 9.341) 9.386 9.611 ( 1.532 -1.532 4.101) 4.639 10.039 ( -5.272 5.272 -14.455) 16.264 ======================= Grid point 59 (32/74) ======================= q-point: ( 0.08 -0.08 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.014 ( 4.459 14.390 -0.000) 15.065 1.153 ( 1.933 5.982 -0.000) 6.287 1.474 ( -2.429 -2.420 -0.000) 3.429 1.661 ( 4.399 6.717 -0.000) 8.029 1.762 ( -4.610 5.972 -0.000) 7.544 1.845 ( -3.659 -2.285 -0.000) 4.313 2.086 ( 1.726 -1.304 0.000) 2.163 2.225 ( -4.847 -2.788 -0.000) 5.591 2.693 ( 8.152 6.066 0.000) 10.162 2.894 ( 4.515 1.643 0.000) 4.804 3.061 ( -0.942 -4.553 0.000) 4.650 3.148 ( -4.383 -3.026 -0.000) 5.326 3.308 ( -1.728 -5.517 0.000) 5.781 3.829 ( 0.461 1.359 -0.000) 1.435 4.279 ( 0.337 0.408 -0.000) 0.530 7.727 ( -0.083 0.272 -0.000) 0.284 7.738 ( 0.013 0.220 -0.000) 0.220 8.389 ( 0.036 -0.079 0.000) 0.087 9.219 ( -4.910 5.087 -0.000) 7.070 9.696 ( -1.490 0.710 -0.000) 1.651 10.542 ( 1.035 3.574 -0.000) 3.721 ======================= Grid point 61 (33/74) ======================= q-point: ( 0.58 -0.08 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.168 ( 0.000 2.949 -0.000) 2.949 1.305 ( 0.000 0.309 -0.000) 0.309 1.689 ( 0.000 0.233 -0.000) 0.233 1.727 ( -0.000 -2.355 -0.000) 2.355 1.897 ( 0.000 -1.199 0.000) 1.199 2.013 ( 0.000 -2.802 0.000) 2.802 2.093 ( 0.000 1.399 -0.000) 1.399 2.276 ( 0.000 -2.812 0.000) 2.812 2.324 ( 0.000 -3.521 -0.000) 3.521 2.538 ( 0.000 4.586 -0.000) 4.586 2.837 ( 0.000 6.047 -0.000) 6.047 3.202 ( 0.000 -0.725 -0.000) 0.725 3.346 ( 0.000 -2.341 -0.000) 2.341 4.055 ( -0.000 0.214 -0.000) 0.214 4.063 ( 0.000 -0.031 0.000) 0.031 7.684 ( 0.000 -0.201 -0.000) 0.201 7.953 ( 0.000 -0.113 -0.000) 0.113 9.224 ( 0.000 0.224 0.000) 0.224 9.575 ( 0.000 1.133 0.000) 1.133 9.738 ( 0.000 -0.356 0.000) 0.356 9.780 ( -0.000 -1.312 -0.000) 1.312 ======================= Grid point 63 (34/74) ======================= q-point: ( 0.58 -0.08 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 173 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.190 ( -2.984 2.984 3.089) 5.230 1.346 ( 1.971 -1.971 0.105) 2.790 1.624 ( -2.742 2.742 4.642) 6.048 1.762 ( 1.452 -1.452 2.442) 3.191 1.879 ( 1.470 -1.470 -5.125) 5.531 1.947 ( 2.114 -2.114 -3.089) 4.299 2.119 ( 0.011 -0.011 1.025) 1.025 2.244 ( 1.075 -1.075 0.565) 1.622 2.282 ( 2.167 -2.167 1.176) 3.283 2.588 ( -3.316 3.316 1.751) 5.006 2.927 ( -4.705 4.705 3.244) 7.402 3.174 ( -0.161 0.161 1.300) 1.320 3.327 ( 3.642 -3.642 -4.863) 7.084 4.047 ( -0.565 0.565 -4.708) 4.775 4.076 ( 0.639 -0.639 4.636) 4.723 7.681 ( 0.146 -0.146 0.577) 0.613 7.951 ( 0.061 -0.061 0.560) 0.567 9.226 ( -0.257 0.257 1.459) 1.504 9.590 ( -1.235 1.235 -1.533) 2.324 9.680 ( -1.796 1.796 -14.394) 14.617 9.825 ( 4.375 -4.375 16.340) 17.472 ======================= Grid point 68 (35/74) ======================= q-point: (-0.27 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.041 ( 0.000 -0.513 -7.710) 7.727 1.092 ( 0.000 -3.146 -14.676) 15.009 1.529 ( 0.000 -1.013 -8.265) 8.327 1.755 ( 0.000 0.842 -1.978) 2.150 1.982 ( 0.000 0.813 -1.387) 1.608 2.019 ( -0.000 -1.670 -0.247) 1.688 2.068 ( 0.000 -1.668 -5.915) 6.145 2.166 ( -0.000 -3.303 -2.330) 4.042 2.332 ( 0.000 2.079 1.977) 2.869 2.481 ( -0.000 -2.223 10.727) 10.955 2.788 ( 0.000 1.058 -0.311) 1.103 3.159 ( -0.000 -0.388 0.967) 1.042 3.538 ( -0.000 1.040 2.947) 3.126 4.013 ( 0.000 0.777 -6.351) 6.399 4.120 ( -0.000 0.080 4.415) 4.416 7.649 ( 0.000 -0.617 -1.515) 1.636 7.897 ( 0.000 -0.583 -3.394) 3.443 9.135 ( 0.000 -1.381 -3.476) 3.740 9.459 ( 0.000 -0.605 -7.209) 7.235 9.844 ( 0.000 6.538 -12.013) 13.677 9.872 ( -0.000 -1.704 14.417) 14.517 ======================= Grid point 69 (36/74) ======================= q-point: ( 0.23 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.801 ( 0.000 13.449 8.168) 15.735 0.807 ( 0.000 15.980 4.224) 16.529 1.212 ( 0.000 10.275 9.073) 13.707 1.376 ( 0.000 13.074 11.507) 17.417 1.952 ( 0.000 -2.643 -5.247) 5.875 2.025 ( -0.000 -1.647 0.049) 1.648 2.166 ( -0.000 -2.878 3.307) 4.384 2.201 ( -0.000 -0.683 -0.934) 1.157 2.468 ( 0.000 3.708 -4.343) 5.711 2.707 ( 0.000 1.605 2.324) 2.824 3.046 ( 0.000 0.385 -13.240) 13.246 3.218 ( -0.000 -5.263 -2.618) 5.878 3.543 ( -0.000 -4.564 5.234) 6.945 3.810 ( 0.000 2.203 -0.078) 2.204 4.240 ( 0.000 0.320 -1.773) 1.802 7.682 ( 0.000 0.900 -1.807) 2.019 7.780 ( -0.000 0.620 3.530) 3.584 8.623 ( -0.000 -5.782 20.359) 21.164 9.240 ( 0.000 6.067 1.428) 6.233 9.661 ( 0.000 2.137 -3.038) 3.714 10.328 ( 0.000 5.068 -5.611) 7.561 ======================= Grid point 70 (37/74) ======================= q-point: ( 0.23 -0.10 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.032 ( -0.547 13.452 4.901) 14.327 1.139 ( 3.268 9.138 3.601) 10.351 1.460 ( 2.176 11.115 -1.877) 11.481 1.606 ( 0.176 3.387 4.112) 5.330 1.860 ( -4.020 -2.154 -2.522) 5.211 1.981 ( -5.073 5.049 4.231) 8.315 2.090 ( 0.353 -2.988 2.918) 4.191 2.260 ( 1.405 -1.389 -1.124) 2.273 2.521 ( 2.791 2.751 -4.726) 6.139 2.786 ( 2.581 2.816 -1.501) 4.105 3.025 ( -0.969 -0.776 -6.970) 7.080 3.146 ( 2.288 -5.077 -1.044) 5.665 3.405 ( -2.318 -6.373 4.245) 8.000 3.833 ( -0.246 1.040 0.640) 1.245 4.255 ( 0.386 0.694 -1.720) 1.895 7.698 ( -0.148 0.685 -1.287) 1.466 7.795 ( 0.124 0.599 3.997) 4.043 8.544 ( -0.119 -2.057 15.270) 15.409 9.336 ( -4.345 7.167 0.109) 8.382 9.692 ( -1.354 1.785 -2.973) 3.723 10.463 ( 0.943 6.083 -5.974) 8.578 ======================= Grid point 73 (38/74) ======================= q-point: ( 0.23 -0.10 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.236 ( -2.232 2.232 3.015) 4.365 1.278 ( -2.741 2.741 0.253) 3.884 1.516 ( -3.337 3.337 7.078) 8.507 1.704 ( -4.897 4.897 -7.385) 10.124 1.757 ( -1.726 1.726 -1.090) 2.673 1.985 ( -2.221 2.221 3.425) 4.647 2.074 ( 1.423 -1.423 2.936) 3.559 2.201 ( -2.984 2.984 -2.108) 4.717 2.645 ( 3.648 -3.648 -6.919) 8.631 2.862 ( 1.026 -1.026 -2.848) 3.196 3.008 ( 0.162 -0.162 1.886) 1.900 3.095 ( 1.894 -1.894 -1.368) 3.008 3.284 ( 1.002 -1.002 2.940) 3.264 3.843 ( -0.150 0.150 0.336) 0.397 4.269 ( -0.128 0.128 -1.566) 1.577 7.703 ( -0.452 0.452 -1.148) 1.314 7.803 ( -0.202 0.202 4.300) 4.310 8.524 ( 0.644 -0.644 13.718) 13.748 9.360 ( -6.819 6.819 -0.127) 9.645 9.690 ( -2.007 2.007 -2.890) 4.050 10.548 ( -2.583 2.583 -6.069) 7.084 ======================= Grid point 76 (39/74) ======================= q-point: (-0.27 -0.10 0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.207 ( 2.791 2.049 -0.681) 3.529 1.374 ( 1.821 3.239 2.862) 4.690 1.552 ( 2.021 0.304 -8.963) 9.193 1.695 ( 1.335 -0.430 -2.641) 2.991 1.878 ( -3.007 -1.890 -6.887) 7.749 1.965 ( -0.365 -4.010 6.175) 7.372 2.033 ( 1.222 -3.514 -2.664) 4.576 2.157 ( -1.531 -0.900 0.480) 1.840 2.486 ( 0.900 -0.597 11.881) 11.930 2.599 ( 1.536 4.004 -1.871) 4.679 2.979 ( 3.871 6.867 -0.207) 7.886 3.171 ( -0.046 -1.478 -0.662) 1.620 3.321 ( -4.399 -3.401 3.616) 6.633 3.959 ( -0.614 -0.192 -5.374) 5.413 4.151 ( 0.613 0.363 4.249) 4.309 7.675 ( 0.486 -0.297 -0.292) 0.640 7.935 ( 0.443 0.099 -1.792) 1.848 9.222 ( 1.177 1.151 -3.506) 3.874 9.348 ( -3.071 -1.486 -16.988) 17.327 9.619 ( 0.377 -1.214 -1.382) 1.877 10.061 ( 3.505 0.374 15.754) 16.143 ======================= Grid point 81 (40/74) ======================= q-point: (-0.13 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.728 ( 0.000 0.000 -18.652) 18.652 0.793 ( 0.000 0.000 -16.965) 16.965 1.322 ( 0.000 0.000 -11.357) 11.357 1.426 ( 0.000 0.000 -32.058) 32.058 1.859 ( -0.000 -0.000 7.595) 7.595 2.111 ( -0.000 -0.000 0.483) 0.483 2.149 ( -0.000 -0.000 5.962) 5.962 2.163 ( -0.000 -0.000 5.082) 5.082 2.344 ( 0.000 0.000 -2.129) 2.129 2.721 ( -0.000 -0.000 16.201) 16.201 2.802 ( 0.000 0.000 -0.089) 0.089 3.195 ( -0.000 -0.000 3.578) 3.578 3.556 ( 0.000 0.000 -1.133) 1.133 3.877 ( 0.000 0.000 -8.793) 8.793 4.193 ( -0.000 -0.000 3.100) 3.100 7.626 ( -0.000 -0.000 0.180) 0.180 7.826 ( 0.000 0.000 -3.271) 3.271 9.061 ( 0.000 0.000 -2.333) 2.333 9.317 ( 0.000 0.000 -7.295) 7.295 9.717 ( 0.000 0.000 -9.153) 9.153 10.086 ( -0.000 -0.000 9.875) 9.875 ======================= Grid point 82 (41/74) ======================= q-point: ( 0.37 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.115 ( 0.000 7.117 2.153) 7.435 1.209 ( 0.000 10.931 7.654) 13.344 1.422 ( 0.000 3.823 1.463) 4.093 1.705 ( 0.000 2.873 3.617) 4.619 1.875 ( -0.000 -1.192 1.878) 2.224 2.090 ( -0.000 -1.726 -2.390) 2.947 2.166 ( 0.000 1.404 1.771) 2.260 2.219 ( 0.000 4.494 4.942) 6.679 2.380 ( 0.000 -0.493 -6.127) 6.147 2.763 ( 0.000 -0.223 -2.801) 2.810 2.821 ( 0.000 3.861 -9.690) 10.431 3.148 ( -0.000 -1.399 2.542) 2.901 3.457 ( -0.000 -6.220 -1.746) 6.460 3.876 ( -0.000 -0.103 3.986) 3.987 4.204 ( 0.000 0.919 -3.060) 3.195 7.686 ( 0.000 1.213 -0.311) 1.253 7.870 ( -0.000 1.033 3.949) 4.082 8.895 ( -0.000 -4.515 19.998) 20.501 9.353 ( 0.000 4.188 -2.011) 4.646 9.666 ( 0.000 2.171 -1.179) 2.471 10.291 ( 0.000 6.904 -11.001) 12.988 ======================= Grid point 83 (42/74) ======================= q-point: ( 0.37 -0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.226 ( 0.560 2.624 -3.231) 4.199 1.366 ( 0.739 3.511 8.165) 8.918 1.594 ( 0.442 9.950 -6.687) 11.996 1.726 ( -1.908 1.216 4.840) 5.343 1.815 ( -3.907 -0.320 -0.182) 3.924 2.050 ( -0.779 -1.428 1.366) 2.124 2.115 ( -0.956 -0.399 1.214) 1.595 2.239 ( -5.162 1.633 -5.234) 7.530 2.462 ( 4.989 -0.399 0.504) 5.030 2.739 ( 0.335 -0.281 -8.370) 8.381 2.965 ( 3.713 4.154 -2.637) 6.164 3.130 ( -0.804 -0.958 5.668) 5.804 3.309 ( -1.010 -5.355 -1.179) 5.575 3.872 ( -0.116 -0.072 2.846) 2.849 4.228 ( 0.043 0.922 -2.798) 2.946 7.703 ( -0.495 0.905 -0.189) 1.048 7.889 ( -0.034 0.653 4.145) 4.196 8.834 ( 0.730 -2.120 19.735) 19.862 9.408 ( -2.668 3.853 -5.290) 7.067 9.690 ( -1.973 2.305 -1.884) 3.571 10.426 ( -1.500 6.104 -10.926) 12.605 ======================= Grid point 85 (43/74) ======================= q-point: (-0.13 -0.12 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 173 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.045 ( 6.836 6.836 -10.200) 14.053 1.169 ( 7.611 7.611 -4.200) 11.554 1.423 ( 1.676 1.676 -7.147) 7.530 1.644 ( -0.235 -0.235 -1.377) 1.417 1.831 ( -4.350 -4.350 -2.677) 6.710 1.939 ( 0.354 0.354 -4.549) 4.577 2.127 ( -1.082 -1.082 3.393) 3.722 2.249 ( -3.586 -3.586 3.024) 5.905 2.474 ( 6.535 6.535 -0.157) 9.243 2.671 ( 0.368 0.368 8.370) 8.386 2.909 ( 3.511 3.511 3.740) 6.216 3.207 ( -0.743 -0.743 2.416) 2.635 3.463 ( -4.441 -4.441 0.967) 6.355 3.874 ( -0.098 -0.098 -4.656) 4.658 4.207 ( 0.624 0.624 3.099) 3.222 7.666 ( 0.318 0.318 0.523) 0.690 7.867 ( 0.672 0.672 -3.872) 3.987 8.951 ( -2.315 -2.315 -20.809) 21.065 9.242 ( -0.161 -0.161 -2.940) 2.949 9.606 ( -0.374 -0.374 0.882) 1.029 10.248 ( 3.233 3.233 11.240) 12.134 ======================= Grid point 88 (44/74) ======================= q-point: (-0.13 -0.12 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 103 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.254 ( 0.000 0.000 -0.473) 0.473 1.382 ( -0.000 -0.000 -9.422) 9.422 1.444 ( 0.000 0.000 0.850) 0.850 1.639 ( -0.000 -0.000 -11.428) 11.428 1.670 ( 0.000 0.000 2.628) 2.628 1.955 ( 0.000 0.000 0.463) 0.463 2.077 ( 0.000 0.000 4.980) 4.980 2.148 ( 0.000 0.000 -1.000) 1.000 2.638 ( 0.000 0.000 1.895) 1.895 2.692 ( 0.000 0.000 10.409) 10.409 3.094 ( 0.000 0.000 -2.094) 2.094 3.099 ( -0.000 -0.000 1.544) 1.544 3.334 ( 0.000 0.000 0.736) 0.736 3.872 ( 0.000 0.000 -3.236) 3.236 4.225 ( 0.000 0.000 3.015) 3.015 7.672 ( 0.000 0.000 0.517) 0.517 7.883 ( 0.000 0.000 -4.030) 4.030 8.905 ( 0.000 0.000 -22.065) 22.065 9.237 ( 0.000 0.000 -1.168) 1.168 9.595 ( 0.000 0.000 1.001) 1.001 10.327 ( 0.000 0.000 11.622) 11.622 ======================= Grid point 95 (45/74) ======================= q-point: ( 0.52 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.155 ( 0.000 0.060 -2.716) 2.717 1.467 ( 0.000 7.560 -6.529) 9.989 1.538 ( -0.000 1.744 10.403) 10.548 1.781 ( 0.000 0.575 0.837) 1.015 1.879 ( -0.000 -3.179 0.982) 3.328 2.000 ( 0.000 -0.395 -5.271) 5.286 2.149 ( -0.000 -0.633 0.237) 0.676 2.247 ( -0.000 0.177 2.468) 2.474 2.459 ( 0.000 0.449 -0.466) 0.647 2.555 ( 0.000 -0.105 -8.665) 8.665 2.852 ( 0.000 4.150 -4.487) 6.112 3.214 ( -0.000 -0.288 0.012) 0.288 3.316 ( -0.000 -2.100 3.169) 3.801 3.947 ( -0.000 -0.686 4.607) 4.658 4.167 ( 0.000 1.503 -3.666) 3.962 7.703 ( 0.000 0.774 -0.588) 0.972 7.948 ( -0.000 0.688 1.800) 1.927 9.188 ( -0.000 -0.867 15.352) 15.377 9.340 ( -0.000 -0.808 -0.480) 0.940 9.669 ( 0.000 0.383 -2.429) 2.459 10.208 ( 0.000 8.115 -13.876) 16.074 ======================= Grid point 96 (46/74) ======================= q-point: (-0.48 -0.15 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.158 ( 0.779 -0.779 -3.354) 3.531 1.523 ( -0.601 0.601 -0.393) 0.937 1.635 ( -4.625 4.625 -1.558) 6.724 1.727 ( 1.354 -1.354 -0.043) 1.916 1.867 ( -0.514 0.514 2.170) 2.289 1.975 ( 1.422 -1.422 -6.318) 6.630 2.139 ( -0.906 0.906 2.117) 2.475 2.243 ( -1.331 1.331 3.946) 4.372 2.440 ( 1.361 -1.361 -6.174) 6.467 2.573 ( 0.365 -0.365 -4.386) 4.416 2.926 ( -0.305 0.305 -7.336) 7.349 3.182 ( 1.273 -1.273 -1.538) 2.368 3.308 ( -1.491 1.491 7.911) 8.187 3.940 ( 0.166 -0.166 4.515) 4.521 4.186 ( -0.743 0.743 -3.605) 3.755 7.710 ( -0.438 0.438 -0.881) 1.077 7.956 ( -0.300 0.300 1.450) 1.511 9.181 ( 0.700 -0.700 18.999) 19.025 9.331 ( -0.321 0.321 -5.280) 5.299 9.670 ( -0.405 0.405 -3.764) 3.808 10.305 ( -4.503 4.503 -13.466) 14.896 ======================= Grid point 103 (47/74) ======================= q-point: ( 0.52 -0.15 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.135 ( -3.348 3.348 2.165) 5.207 1.310 ( -4.770 4.770 7.182) 9.853 1.522 ( 0.051 -0.051 3.029) 3.030 1.692 ( 0.513 -0.513 4.395) 4.454 1.936 ( 2.337 -2.337 5.957) 6.813 1.997 ( 2.426 -2.426 0.544) 3.474 2.035 ( 1.353 -1.353 -2.934) 3.503 2.190 ( 1.369 -1.369 -2.174) 2.911 2.477 ( 0.307 -0.307 -11.557) 11.566 2.524 ( -5.526 5.526 4.173) 8.860 2.887 ( -4.561 4.561 0.838) 6.505 3.171 ( -0.019 0.019 -1.077) 1.078 3.415 ( 4.124 -4.124 -3.978) 7.060 3.973 ( 0.719 -0.719 5.549) 5.642 4.138 ( -0.644 0.644 -4.257) 4.353 7.668 ( -0.212 0.212 0.601) 0.672 7.926 ( -0.501 0.501 2.215) 2.325 9.195 ( -1.243 1.243 3.207) 3.657 9.413 ( 2.686 -2.686 16.397) 16.832 9.630 ( 1.637 -1.637 3.581) 4.265 9.995 ( -2.873 2.873 -15.582) 16.102 ======================= Grid point 106 (48/74) ======================= q-point: ( 0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.715 ( 0.000 15.955 -0.000) 15.955 0.788 ( 0.000 16.615 -0.000) 16.615 1.088 ( 0.000 23.015 -0.000) 23.015 1.271 ( 0.000 9.650 -0.000) 9.650 2.000 ( -0.000 -3.981 0.000) 3.981 2.074 ( -0.000 -2.534 0.000) 2.534 2.083 ( -0.000 -2.987 0.000) 2.987 2.213 ( -0.000 -0.608 0.000) 0.608 2.513 ( 0.000 4.145 -0.000) 4.145 2.678 ( 0.000 3.282 -0.000) 3.282 3.177 ( -0.000 -3.439 0.000) 3.439 3.316 ( -0.000 -2.929 0.000) 2.929 3.410 ( -0.000 -6.042 0.000) 6.042 3.832 ( 0.000 0.687 -0.000) 0.687 4.257 ( 0.000 0.375 -0.000) 0.375 7.718 ( 0.000 0.575 -0.000) 0.575 7.728 ( 0.000 0.356 -0.000) 0.356 8.391 ( -0.000 -0.163 0.000) 0.163 9.225 ( 0.000 6.923 -0.000) 6.923 9.701 ( 0.000 1.693 -0.000) 1.693 10.381 ( 0.000 5.289 -0.000) 5.289 ======================= Grid point 107 (49/74) ======================= q-point: (-0.33 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.111 ( 0.000 -0.150 -1.353) 1.361 1.354 ( 0.000 -0.064 -12.839) 12.839 1.664 ( 0.000 2.201 -5.463) 5.890 1.799 ( -0.000 -0.138 1.982) 1.987 1.854 ( -0.000 -2.715 4.829) 5.540 1.914 ( -0.000 -1.831 2.188) 2.853 2.214 ( 0.000 2.162 0.350) 2.190 2.282 ( -0.000 -2.010 -3.016) 3.624 2.334 ( -0.000 0.131 3.261) 3.263 2.435 ( 0.000 -0.640 -12.584) 12.601 2.806 ( 0.000 0.926 -2.879) 3.024 3.156 ( -0.000 -0.939 -0.404) 1.022 3.458 ( -0.000 1.751 5.660) 5.925 4.030 ( -0.000 -0.099 5.033) 5.034 4.116 ( 0.000 1.022 -4.761) 4.869 7.685 ( 0.000 -0.039 -2.013) 2.014 7.951 ( 0.000 -0.110 -1.996) 1.999 9.210 ( 0.000 -0.383 -4.746) 4.761 9.539 ( -0.000 -0.122 11.093) 11.094 9.595 ( -0.000 -2.196 1.864) 2.881 10.096 ( 0.000 6.278 -13.961) 15.308 ======================= Grid point 109 (50/74) ======================= q-point: ( 0.17 -0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.981 ( -0.945 14.951 -0.000) 14.981 1.107 ( 1.803 11.496 -0.000) 11.637 1.479 ( 1.086 7.152 -0.000) 7.234 1.565 ( 4.513 11.581 -0.000) 12.429 1.887 ( -5.785 0.813 -0.000) 5.841 1.947 ( -6.307 -0.428 -0.000) 6.321 2.045 ( 2.015 -2.240 0.000) 3.013 2.273 ( 2.048 -1.649 0.000) 2.630 2.570 ( 2.031 4.036 -0.000) 4.518 2.802 ( 4.319 2.614 0.000) 5.049 3.071 ( -0.159 -5.788 0.000) 5.791 3.220 ( -2.882 -2.591 -0.000) 3.875 3.317 ( 1.180 -7.117 0.000) 7.214 3.831 ( -0.699 1.212 -0.000) 1.399 4.272 ( 0.333 0.641 -0.000) 0.723 7.729 ( -0.102 0.493 -0.000) 0.504 7.737 ( 0.063 0.367 -0.000) 0.373 8.388 ( 0.036 -0.137 0.000) 0.142 9.332 ( -5.267 8.326 -0.000) 9.852 9.726 ( -1.176 1.468 -0.000) 1.882 10.520 ( 0.978 6.150 -0.000) 6.228 ======================= Grid point 110 (51/74) ======================= q-point: ( 0.17 -0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.204 ( -2.094 2.094 -0.000) 2.962 1.284 ( -7.136 7.136 -0.000) 10.092 1.437 ( -1.801 1.801 -0.000) 2.547 1.762 ( -1.817 1.817 -0.000) 2.569 1.844 ( -1.982 1.982 -0.000) 2.803 1.885 ( -5.716 5.716 -0.000) 8.084 2.049 ( 2.112 -2.112 0.000) 2.986 2.222 ( -2.556 2.556 -0.000) 3.615 2.759 ( 1.915 -1.915 0.000) 2.709 2.821 ( 4.962 -4.962 0.000) 7.017 3.037 ( 0.202 -0.202 0.000) 0.286 3.096 ( 0.486 -0.486 0.000) 0.687 3.243 ( 1.266 -1.266 0.000) 1.790 3.842 ( -0.193 0.193 -0.000) 0.274 4.284 ( -0.117 0.117 -0.000) 0.165 7.732 ( -0.289 0.289 -0.000) 0.409 7.742 ( -0.172 0.172 -0.000) 0.243 8.387 ( 0.089 -0.089 0.000) 0.125 9.359 ( -8.092 8.092 -0.000) 11.444 9.723 ( -1.797 1.797 -0.000) 2.541 10.605 ( -2.547 2.547 -0.000) 3.602 ======================= Grid point 113 (52/74) ======================= q-point: ( 0.67 -0.17 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.238 ( -0.000 3.368 0.000) 3.368 1.304 ( 0.000 -0.430 -0.000) 0.430 1.706 ( 0.000 1.711 -0.000) 1.711 1.708 ( -0.000 0.935 0.000) 0.935 1.851 ( -0.000 -3.258 0.000) 3.258 1.923 ( 0.000 -5.547 0.000) 5.547 2.124 ( 0.000 1.526 0.000) 1.526 2.233 ( 0.000 -1.197 0.000) 1.197 2.257 ( -0.000 -2.852 -0.000) 2.852 2.624 ( 0.000 3.369 -0.000) 3.369 2.983 ( 0.000 7.734 -0.000) 7.734 3.185 ( 0.000 -0.795 0.000) 0.795 3.273 ( 0.000 -4.829 -0.000) 4.829 4.060 ( -0.000 0.211 -0.000) 0.211 4.063 ( 0.000 -0.030 0.000) 0.030 7.679 ( 0.000 -0.205 -0.000) 0.205 7.951 ( 0.000 -0.115 -0.000) 0.115 9.229 ( 0.000 0.223 0.000) 0.223 9.604 ( 0.000 1.518 0.000) 1.518 9.730 ( 0.000 -0.343 0.000) 0.343 9.747 ( -0.000 -1.685 -0.000) 1.685 ======================= Grid point 121 (53/74) ======================= q-point: ( 0.31 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.056 ( 0.000 11.106 5.089) 12.217 1.096 ( 0.000 12.054 1.470) 12.144 1.433 ( 0.000 12.432 -1.478) 12.519 1.599 ( 0.000 6.833 6.682) 9.557 1.898 ( -0.000 -2.293 -3.434) 4.130 2.056 ( -0.000 1.685 3.764) 4.124 2.116 ( -0.000 1.437 4.144) 4.386 2.183 ( -0.000 -1.187 -1.032) 1.572 2.513 ( 0.000 0.539 -6.215) 6.238 2.756 ( 0.000 2.754 0.926) 2.905 3.046 ( 0.000 -0.434 -10.512) 10.521 3.107 ( -0.000 -5.286 0.407) 5.301 3.428 ( -0.000 -6.248 5.301) 8.194 3.837 ( 0.000 0.732 0.175) 0.752 4.251 ( 0.000 0.756 -1.774) 1.928 7.700 ( 0.000 0.793 -1.188) 1.428 7.794 ( -0.000 0.695 3.877) 3.939 8.545 ( -0.000 -2.430 15.364) 15.554 9.385 ( 0.000 7.894 -0.981) 7.955 9.707 ( 0.000 2.252 -2.699) 3.515 10.452 ( 0.000 7.011 -5.931) 9.183 ======================= Grid point 122 (54/74) ======================= q-point: (-0.19 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.040 ( 0.000 0.000 -8.296) 8.296 1.058 ( 0.000 0.000 -16.534) 16.534 1.516 ( 0.000 0.000 -10.331) 10.331 1.763 ( -0.000 -0.000 1.312) 1.312 1.999 ( -0.000 -0.000 9.883) 9.883 2.004 ( 0.000 0.000 -27.584) 27.584 2.034 ( -0.000 -0.000 8.012) 8.012 2.136 ( 0.000 0.000 -3.164) 3.164 2.362 ( -0.000 -0.000 0.299) 0.299 2.450 ( -0.000 -0.000 12.105) 12.105 2.801 ( -0.000 -0.000 0.137) 0.137 3.154 ( -0.000 -0.000 0.974) 0.974 3.546 ( -0.000 -0.000 2.130) 2.130 4.021 ( 0.000 0.000 -6.594) 6.594 4.122 ( -0.000 -0.000 4.477) 4.477 7.642 ( 0.000 0.000 -1.817) 1.817 7.891 ( 0.000 0.000 -3.549) 3.549 9.120 ( 0.000 0.000 -3.763) 3.763 9.450 ( 0.000 0.000 -6.694) 6.694 9.855 ( -0.000 -0.000 14.569) 14.569 9.920 ( 0.000 0.000 -12.188) 12.188 ======================= Grid point 124 (55/74) ======================= q-point: ( 0.31 -0.19 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.244 ( 0.132 6.941 3.532) 7.789 1.301 ( -0.162 7.044 -3.211) 7.743 1.612 ( -4.370 2.188 5.960) 7.707 1.718 ( 1.094 9.357 -5.967) 11.152 1.834 ( -3.453 0.063 -1.185) 3.651 2.010 ( 0.668 -2.753 1.987) 3.460 2.082 ( -3.595 1.068 2.754) 4.653 2.280 ( -2.840 4.167 0.155) 5.045 2.536 ( 5.206 -1.575 -7.153) 8.986 2.823 ( 2.293 0.444 0.215) 2.346 3.011 ( -0.369 -0.607 -0.180) 0.733 3.061 ( 1.704 -2.756 -1.621) 3.623 3.292 ( -1.202 -4.345 2.988) 5.409 3.845 ( -0.099 0.298 0.319) 0.448 4.270 ( 0.071 0.696 -1.557) 1.707 7.711 ( -0.279 0.564 -0.835) 1.045 7.806 ( -0.078 0.473 4.257) 4.283 8.515 ( 0.258 -0.918 13.018) 13.053 9.489 ( -5.086 7.398 -2.872) 9.426 9.732 ( -1.798 2.121 -2.319) 3.621 10.587 ( -1.289 5.832 -5.947) 8.429 ======================= Grid point 127 (56/74) ======================= q-point: (-0.19 -0.19 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.229 ( 0.000 0.000 0.096) 0.096 1.413 ( 0.000 0.000 5.608) 5.608 1.564 ( 0.000 0.000 -9.777) 9.777 1.688 ( 0.000 0.000 -5.402) 5.402 1.853 ( 0.000 0.000 -4.949) 4.949 1.917 ( 0.000 0.000 3.619) 3.619 1.993 ( 0.000 0.000 -2.111) 2.111 2.148 ( 0.000 0.000 0.417) 0.417 2.481 ( 0.000 0.000 12.393) 12.393 2.642 ( 0.000 0.000 -1.422) 1.422 3.103 ( 0.000 0.000 -2.200) 2.200 3.112 ( -0.000 -0.000 -0.111) 0.111 3.277 ( 0.000 0.000 4.878) 4.878 3.957 ( 0.000 0.000 -5.467) 5.467 4.155 ( 0.000 0.000 4.360) 4.360 7.672 ( 0.000 0.000 -0.367) 0.367 7.936 ( 0.000 0.000 -1.610) 1.610 9.238 ( 0.000 0.000 0.513) 0.513 9.328 ( 0.000 0.000 -22.299) 22.299 9.606 ( 0.000 0.000 -1.454) 1.454 10.065 ( 0.000 0.000 16.150) 16.150 ======================= Grid point 134 (57/74) ======================= q-point: ( 0.46 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.221 ( 0.000 3.223 -4.046) 5.173 1.358 ( -0.000 4.545 8.067) 9.259 1.583 ( 0.000 10.811 -6.106) 12.416 1.748 ( -0.000 0.573 3.303) 3.352 1.858 ( -0.000 0.081 0.392) 0.400 2.052 ( -0.000 -1.438 0.897) 1.695 2.139 ( -0.000 -1.715 0.371) 1.754 2.301 ( 0.000 -1.293 -7.235) 7.349 2.397 ( 0.000 4.255 4.312) 6.059 2.731 ( 0.000 -2.594 -7.633) 8.062 2.926 ( 0.000 5.700 -3.917) 6.916 3.135 ( -0.000 0.151 6.369) 6.371 3.324 ( -0.000 -6.495 -1.324) 6.629 3.874 ( -0.000 -0.112 2.849) 2.851 4.227 ( 0.000 1.243 -2.754) 3.021 7.708 ( 0.000 0.934 -0.111) 0.941 7.889 ( -0.000 0.837 4.149) 4.233 8.827 ( -0.000 -2.228 19.439) 19.566 9.436 ( 0.000 3.676 -6.463) 7.435 9.712 ( 0.000 2.288 -2.240) 3.202 10.442 ( 0.000 7.485 -10.724) 13.078 ======================= Grid point 137 (58/74) ======================= q-point: ( 0.46 -0.21 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.252 ( -0.475 0.475 -6.537) 6.572 1.424 ( -2.193 2.193 5.702) 6.491 1.719 ( 1.299 -1.299 2.027) 2.736 1.764 ( -5.034 5.034 -7.467) 10.317 1.835 ( -2.502 2.502 0.398) 3.561 2.032 ( 0.425 -0.425 1.950) 2.041 2.110 ( -0.321 0.321 1.689) 1.749 2.258 ( 0.694 -0.694 -7.047) 7.115 2.459 ( -1.098 1.098 1.960) 2.501 2.706 ( 2.639 -2.639 -8.155) 8.969 3.026 ( -1.317 1.317 -2.789) 3.354 3.132 ( -1.129 1.129 8.874) 9.016 3.229 ( 2.446 -2.446 -1.278) 3.687 3.872 ( -0.013 0.013 2.455) 2.455 4.244 ( -0.577 0.577 -2.552) 2.679 7.718 ( -0.505 0.505 -0.018) 0.715 7.899 ( -0.344 0.344 4.234) 4.262 8.806 ( 0.766 -0.766 19.135) 19.166 9.472 ( -2.208 2.208 -8.234) 8.806 9.734 ( -1.758 1.758 -2.939) 3.850 10.532 ( -3.943 3.943 -10.414) 11.813 ======================= Grid point 147 (59/74) ======================= q-point: (-0.40 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.150 ( 0.000 -0.428 -3.621) 3.646 1.530 ( 0.000 2.032 -1.226) 2.373 1.655 ( 0.000 3.723 -0.764) 3.801 1.751 ( -0.000 -0.118 0.416) 0.433 1.861 ( 0.000 0.621 -1.794) 1.898 1.960 ( -0.000 -3.781 -5.407) 6.598 2.150 ( -0.000 0.666 3.086) 3.157 2.255 ( -0.000 0.480 4.220) 4.247 2.430 ( 0.000 -2.077 -8.472) 8.723 2.565 ( 0.000 0.628 -2.289) 2.374 2.927 ( 0.000 2.878 -8.261) 8.748 3.170 ( -0.000 -2.648 -1.112) 2.872 3.326 ( -0.000 1.549 8.273) 8.417 3.938 ( -0.000 -0.219 4.457) 4.462 4.194 ( 0.000 1.035 -3.527) 3.676 7.715 ( 0.000 0.415 -1.029) 1.110 7.959 ( -0.000 0.369 1.351) 1.400 9.174 ( -0.000 -0.400 19.615) 19.619 9.335 ( 0.000 0.024 -6.728) 6.728 9.674 ( 0.000 0.138 -4.622) 4.624 10.353 ( 0.000 5.567 -13.064) 14.201 ======================= Grid point 160 (60/74) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.111 ( 0.000 0.000 -0.961) 0.961 1.349 ( 0.000 0.000 -14.311) 14.311 1.704 ( 0.000 0.000 -9.447) 9.447 1.801 ( -0.000 -0.000 10.402) 10.402 1.810 ( 0.000 0.000 -4.607) 4.607 1.891 ( -0.000 -0.000 6.316) 6.316 2.233 ( 0.000 0.000 -7.298) 7.298 2.268 ( -0.000 -0.000 7.535) 7.535 2.333 ( -0.000 -0.000 2.800) 2.800 2.429 ( 0.000 0.000 -16.226) 16.226 2.816 ( 0.000 0.000 -3.074) 3.074 3.147 ( -0.000 -0.000 0.153) 0.153 3.475 ( -0.000 -0.000 5.412) 5.412 4.029 ( -0.000 -0.000 5.156) 5.156 4.127 ( 0.000 0.000 -4.832) 4.832 7.684 ( 0.000 0.000 -2.338) 2.338 7.950 ( 0.000 0.000 -2.316) 2.316 9.205 ( 0.000 0.000 -5.536) 5.536 9.543 ( -0.000 -0.000 18.531) 18.531 9.568 ( 0.000 0.000 -5.936) 5.936 10.164 ( 0.000 0.000 -13.470) 13.470 ======================= Grid point 161 (61/74) ======================= q-point: ( 0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.001 ( 0.000 11.840 -0.000) 11.840 1.094 ( 0.000 13.930 -0.000) 13.930 1.462 ( 0.000 12.424 -0.000) 12.424 1.510 ( 0.000 13.180 -0.000) 13.180 1.952 ( -0.000 -1.931 0.000) 1.931 2.015 ( -0.000 -3.273 0.000) 3.273 2.059 ( 0.000 3.085 -0.000) 3.085 2.195 ( -0.000 -1.287 0.000) 1.287 2.576 ( 0.000 2.072 -0.000) 2.072 2.746 ( 0.000 2.929 -0.000) 2.929 3.072 ( -0.000 -6.192 0.000) 6.192 3.272 ( -0.000 -1.573 0.000) 1.573 3.275 ( -0.000 -6.984 0.000) 6.984 3.842 ( 0.000 0.330 -0.000) 0.330 4.268 ( 0.000 0.700 -0.000) 0.700 7.730 ( 0.000 0.606 -0.000) 0.606 7.736 ( 0.000 0.400 -0.000) 0.400 8.388 ( -0.000 -0.158 0.000) 0.158 9.393 ( 0.000 9.261 -0.000) 9.261 9.738 ( 0.000 1.840 -0.000) 1.840 10.509 ( 0.000 7.092 -0.000) 7.092 ======================= Grid point 162 (62/74) ======================= q-point: ( 0.25 -0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.208 ( 0.445 7.641 -0.000) 7.654 1.347 ( -0.920 11.648 -0.000) 11.684 1.540 ( -5.223 0.660 -0.000) 5.264 1.786 ( 0.176 7.689 -0.000) 7.691 1.850 ( -1.422 0.262 -0.000) 1.446 1.990 ( 2.332 -2.949 0.000) 3.760 2.039 ( -6.855 3.654 -0.000) 7.768 2.277 ( -0.686 3.273 -0.000) 3.345 2.634 ( 4.936 2.249 0.000) 5.424 2.786 ( 1.585 -4.891 0.000) 5.141 2.998 ( 2.200 -0.406 0.000) 2.237 3.123 ( -1.412 -5.925 0.000) 6.091 3.238 ( -0.373 -1.494 0.000) 1.540 3.845 ( -0.128 0.282 -0.000) 0.310 4.285 ( 0.063 0.599 -0.000) 0.602 7.738 ( -0.241 0.410 -0.000) 0.475 7.744 ( -0.026 0.303 -0.000) 0.304 8.386 ( 0.060 -0.107 0.000) 0.123 9.515 ( -6.384 9.095 -0.000) 11.112 9.758 ( -1.381 1.599 -0.000) 2.113 10.644 ( -1.236 5.758 -0.000) 5.889 ======================= Grid point 167 (63/74) ======================= q-point: (-0.25 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.277 ( 0.000 0.000 0.000) 0.000 1.297 ( 0.000 0.000 0.000) 0.000 1.745 ( 0.000 0.000 -9.283) 9.283 1.745 ( 0.000 0.000 9.283) 9.283 1.792 ( 0.000 0.000 0.000) 0.000 1.839 ( 0.000 0.000 0.000) 0.000 2.144 ( 0.000 0.000 0.000) 0.000 2.222 ( 0.000 0.000 -14.823) 14.823 2.222 ( 0.000 0.000 14.823) 14.823 2.660 ( 0.000 0.000 0.000) 0.000 3.110 ( 0.000 0.000 0.000) 0.000 3.176 ( 0.000 0.000 -5.159) 5.159 3.176 ( 0.000 0.000 5.159) 5.159 4.062 ( 0.000 0.000 -5.441) 5.441 4.062 ( 0.000 0.000 5.441) 5.441 7.677 ( 0.000 0.000 0.000) 0.000 7.949 ( 0.000 0.000 0.000) 0.000 9.232 ( 0.000 0.000 0.000) 0.000 9.623 ( 0.000 0.000 0.000) 0.000 9.726 ( 0.000 0.000 -19.772) 19.772 9.726 ( 0.000 0.000 19.772) 19.772 ======================= Grid point 176 (64/74) ======================= q-point: ( 0.40 -0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.242 ( 0.000 7.458 4.099) 8.510 1.303 ( 0.000 8.206 -4.276) 9.254 1.659 ( 0.000 3.631 4.825) 6.038 1.704 ( 0.000 9.549 -5.694) 11.118 1.869 ( 0.000 -0.100 -1.261) 1.265 1.997 ( -0.000 -3.990 3.915) 5.590 2.150 ( -0.000 -1.744 -0.949) 1.986 2.283 ( 0.000 9.740 4.766) 10.843 2.489 ( 0.000 -2.812 -9.025) 9.453 2.794 ( 0.000 0.425 0.691) 0.811 3.019 ( -0.000 -3.073 3.079) 4.350 3.037 ( 0.000 -0.115 -5.395) 5.396 3.308 ( -0.000 -5.219 3.176) 6.110 3.846 ( 0.000 0.247 0.297) 0.386 4.269 ( 0.000 0.940 -1.563) 1.824 7.714 ( 0.000 0.596 -0.711) 0.928 7.807 ( -0.000 0.580 4.219) 4.259 8.512 ( -0.000 -0.996 12.830) 12.869 9.544 ( 0.000 7.203 -4.315) 8.396 9.752 ( 0.000 2.255 -1.861) 2.924 10.600 ( 0.000 7.139 -5.877) 9.247 ======================= Grid point 177 (65/74) ======================= q-point: ( 0.40 -0.27 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.339 ( -3.045 3.045 2.247) 4.857 1.400 ( -2.512 2.512 -7.689) 8.470 1.654 ( -2.062 2.062 4.488) 5.352 1.820 ( -1.284 1.284 0.669) 1.934 1.894 ( -3.252 3.252 -4.609) 6.511 1.965 ( 0.997 -0.997 2.927) 3.249 2.088 ( -1.146 1.146 0.865) 1.838 2.387 ( -4.968 4.968 -1.155) 7.120 2.468 ( 4.146 -4.146 -7.839) 9.789 2.803 ( 2.111 -2.111 1.029) 3.158 2.988 ( 0.961 -0.961 3.176) 3.454 3.046 ( -0.215 0.215 0.391) 0.495 3.236 ( 1.286 -1.286 0.676) 1.941 3.848 ( -0.081 0.081 0.312) 0.332 4.281 ( -0.412 0.412 -1.376) 1.494 7.720 ( -0.308 0.308 -0.521) 0.680 7.814 ( -0.256 0.256 4.419) 4.434 8.503 ( 0.320 -0.320 12.096) 12.105 9.613 ( -4.313 4.313 -6.119) 8.640 9.775 ( -1.974 1.974 -1.357) 3.104 10.686 ( -3.605 3.605 -5.708) 7.653 ======================= Grid point 189 (66/74) ======================= q-point: ( 0.54 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.257 ( 0.000 0.708 -7.525) 7.558 1.448 ( 0.000 4.556 5.056) 6.806 1.700 ( -0.000 -3.535 0.177) 3.539 1.799 ( 0.000 8.397 -4.236) 9.405 1.882 ( 0.000 1.737 -1.472) 2.276 2.030 ( -0.000 -1.497 1.326) 1.999 2.117 ( -0.000 -0.330 0.684) 0.760 2.236 ( -0.000 -3.593 -5.085) 6.227 2.486 ( 0.000 3.983 1.548) 4.273 2.666 ( 0.000 -3.666 -8.050) 8.845 3.034 ( 0.000 4.712 -2.419) 5.297 3.149 ( -0.000 0.973 9.357) 9.408 3.206 ( -0.000 -4.954 -1.631) 5.216 3.872 ( -0.000 -0.059 2.377) 2.378 4.250 ( 0.000 0.874 -2.449) 2.600 7.723 ( 0.000 0.487 0.051) 0.489 7.903 ( -0.000 0.475 4.262) 4.288 8.799 ( -0.000 -0.708 18.958) 18.971 9.494 ( 0.000 1.923 -9.198) 9.397 9.753 ( 0.000 1.553 -3.583) 3.905 10.574 ( 0.000 5.007 -10.146) 11.314 ======================= Grid point 202 (67/74) ======================= q-point: (-0.31 -0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.144 ( 0.000 0.000 -3.730) 3.730 1.571 ( 0.000 0.000 -7.833) 7.833 1.631 ( -0.000 -0.000 7.491) 7.491 1.839 ( 0.000 0.000 -2.364) 2.364 1.863 ( 0.000 0.000 -7.277) 7.277 1.876 ( 0.000 0.000 -1.853) 1.853 2.159 ( -0.000 -0.000 4.060) 4.060 2.261 ( -0.000 -0.000 4.617) 4.617 2.406 ( 0.000 0.000 -10.617) 10.617 2.571 ( 0.000 0.000 -0.735) 0.735 2.958 ( 0.000 0.000 -10.364) 10.364 3.139 ( -0.000 -0.000 0.777) 0.777 3.344 ( -0.000 -0.000 8.487) 8.487 3.936 ( -0.000 -0.000 4.461) 4.461 4.205 ( 0.000 0.000 -3.481) 3.481 7.719 ( 0.000 0.000 -1.178) 1.178 7.963 ( -0.000 -0.000 1.174) 1.174 9.171 ( -0.000 -0.000 20.594) 20.594 9.336 ( 0.000 0.000 -8.430) 8.430 9.675 ( 0.000 0.000 -5.476) 5.476 10.413 ( 0.000 0.000 -12.687) 12.687 ======================= Grid point 216 (68/74) ======================= q-point: ( 0.33 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.203 ( 0.000 8.385 -0.000) 8.385 1.356 ( 0.000 11.607 -0.000) 11.607 1.596 ( 0.000 2.577 -0.000) 2.577 1.773 ( 0.000 11.949 -0.000) 11.949 1.893 ( -0.000 -3.240 0.000) 3.240 1.941 ( -0.000 -3.960 0.000) 3.960 2.161 ( -0.000 -1.986 0.000) 1.986 2.230 ( 0.000 11.209 -0.000) 11.209 2.601 ( 0.000 0.454 -0.000) 0.454 2.761 ( -0.000 -2.603 0.000) 2.603 2.973 ( -0.000 -2.231 0.000) 2.231 3.137 ( -0.000 -6.418 0.000) 6.418 3.244 ( -0.000 -1.194 0.000) 1.194 3.847 ( 0.000 0.119 -0.000) 0.119 4.284 ( 0.000 0.803 -0.000) 0.803 7.741 ( 0.000 0.472 -0.000) 0.472 7.744 ( 0.000 0.331 -0.000) 0.331 8.385 ( -0.000 -0.110 0.000) 0.110 9.585 ( 0.000 9.171 -0.000) 9.171 9.772 ( 0.000 1.473 -0.000) 1.473 10.656 ( 0.000 7.032 -0.000) 7.032 ======================= Grid point 219 (69/74) ======================= q-point: ( 0.33 -0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.315 ( -3.209 3.209 -0.000) 4.538 1.539 ( -4.414 4.414 -0.000) 6.243 1.554 ( -3.092 3.092 -0.000) 4.373 1.804 ( -0.532 0.532 -0.000) 0.752 1.922 ( 3.582 -3.582 0.000) 5.066 1.962 ( -3.003 3.003 -0.000) 4.246 2.076 ( -2.608 2.608 -0.000) 3.689 2.382 ( -4.989 4.989 -0.000) 7.055 2.658 ( 2.708 -2.708 0.000) 3.830 2.664 ( 2.479 -2.479 0.000) 3.505 3.012 ( 0.969 -0.969 0.000) 1.371 3.020 ( 2.060 -2.060 0.000) 2.913 3.224 ( 0.174 -0.174 0.000) 0.245 3.848 ( -0.048 0.048 -0.000) 0.068 4.294 ( -0.340 0.340 -0.000) 0.481 7.745 ( -0.274 0.274 -0.000) 0.387 7.749 ( -0.119 0.119 -0.000) 0.168 8.384 ( 0.057 -0.057 0.000) 0.081 9.676 ( -6.145 6.145 -0.000) 8.690 9.786 ( -1.004 1.004 -0.000) 1.420 10.741 ( -3.488 3.488 -0.000) 4.933 ======================= Grid point 231 (70/74) ======================= q-point: ( 0.48 -0.35 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.371 ( 0.000 5.293 2.274) 5.761 1.421 ( 0.000 3.393 -8.593) 9.239 1.678 ( -0.000 -0.413 2.142) 2.182 1.831 ( 0.000 1.750 -0.232) 1.765 1.914 ( -0.000 0.173 1.914) 1.922 1.961 ( 0.000 4.212 1.133) 4.361 2.118 ( -0.000 -0.957 -0.530) 1.094 2.407 ( 0.000 -4.039 -10.436) 11.191 2.452 ( 0.000 5.807 0.817) 5.864 2.771 ( -0.000 -2.231 -0.225) 2.242 2.980 ( -0.000 -0.902 5.028) 5.108 3.048 ( 0.000 0.981 1.095) 1.470 3.227 ( -0.000 -2.711 -0.113) 2.714 3.849 ( -0.000 0.052 0.331) 0.335 4.285 ( 0.000 0.648 -1.300) 1.453 7.723 ( 0.000 0.310 -0.413) 0.516 7.816 ( -0.000 0.326 4.476) 4.488 8.500 ( -0.000 -0.316 11.873) 11.878 9.656 ( 0.000 3.551 -7.419) 8.225 9.799 ( 0.000 2.194 -1.022) 2.421 10.724 ( 0.000 4.611 -5.564) 7.227 ======================= Grid point 244 (71/74) ======================= q-point: (-0.38 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.262 ( 0.000 0.000 -8.575) 8.575 1.515 ( -0.000 -0.000 5.059) 5.059 1.638 ( 0.000 0.000 -1.431) 1.431 1.880 ( -0.000 -0.000 1.195) 1.195 1.956 ( 0.000 0.000 -5.052) 5.052 1.971 ( 0.000 0.000 -4.180) 4.180 2.115 ( -0.000 -0.000 0.785) 0.785 2.194 ( 0.000 0.000 -0.363) 0.363 2.549 ( -0.000 -0.000 1.909) 1.909 2.605 ( 0.000 0.000 -9.855) 9.855 3.113 ( -0.000 -0.000 2.049) 2.049 3.124 ( 0.000 0.000 -6.409) 6.409 3.161 ( -0.000 -0.000 10.707) 10.707 3.872 ( -0.000 -0.000 2.275) 2.275 4.259 ( 0.000 0.000 -2.324) 2.324 7.728 ( -0.000 -0.000 0.110) 0.110 7.908 ( -0.000 -0.000 4.301) 4.301 8.792 ( -0.000 -0.000 18.851) 18.851 9.514 ( 0.000 0.000 -10.026) 10.026 9.770 ( 0.000 0.000 -4.327) 4.327 10.628 ( 0.000 0.000 -9.858) 9.858 ======================= Grid point 275 (72/74) ======================= q-point: ( 0.42 -0.42 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.346 ( 0.000 5.584 -0.000) 5.584 1.551 ( 0.000 7.112 -0.000) 7.112 1.622 ( 0.000 0.511 -0.000) 0.511 1.837 ( -0.000 -2.013 0.000) 2.013 1.859 ( -0.000 -3.566 0.000) 3.566 1.972 ( 0.000 6.727 -0.000) 6.727 2.125 ( -0.000 -1.001 0.000) 1.001 2.432 ( 0.000 7.563 -0.000) 7.563 2.602 ( -0.000 -0.163 0.000) 0.163 2.663 ( -0.000 -5.321 0.000) 5.321 2.972 ( 0.000 0.907 -0.000) 0.907 3.027 ( -0.000 -4.066 0.000) 4.066 3.223 ( -0.000 -0.825 0.000) 0.825 3.848 ( 0.000 0.015 -0.000) 0.015 4.298 ( 0.000 0.538 -0.000) 0.538 7.749 ( 0.000 0.249 -0.000) 0.249 7.749 ( 0.000 0.182 -0.000) 0.182 8.384 ( -0.000 -0.052 0.000) 0.052 9.743 ( 0.000 5.785 -0.000) 5.785 9.796 ( 0.000 0.791 -0.000) 0.791 10.777 ( 0.000 4.460 -0.000) 4.460 ======================= Grid point 289 (73/74) ======================= q-point: ( 0.56 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.438 ( -0.000 -0.000 2.980) 2.980 1.448 ( 0.000 0.000 -10.551) 10.551 1.664 ( 0.000 0.000 -1.082) 1.082 1.843 ( -0.000 -0.000 2.344) 2.344 1.909 ( -0.000 -0.000 6.856) 6.856 2.022 ( 0.000 0.000 -1.351) 1.351 2.118 ( 0.000 0.000 -0.700) 0.700 2.349 ( 0.000 0.000 -12.887) 12.887 2.520 ( -0.000 -0.000 0.945) 0.945 2.738 ( 0.000 0.000 -1.718) 1.718 2.974 ( -0.000 -0.000 6.745) 6.745 3.061 ( -0.000 -0.000 3.549) 3.549 3.199 ( 0.000 0.000 -1.961) 1.961 3.849 ( -0.000 -0.000 0.338) 0.338 4.292 ( 0.000 0.000 -1.186) 1.186 7.726 ( 0.000 0.000 -0.315) 0.315 7.820 ( -0.000 -0.000 4.574) 4.574 8.497 ( -0.000 -0.000 11.662) 11.662 9.690 ( 0.000 0.000 -8.167) 8.167 9.825 ( 0.000 0.000 -1.199) 1.199 10.773 ( 0.000 0.000 -5.386) 5.386 ======================= Grid point 333 (74/74) ======================= q-point: (-0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.409 ( 0.000 0.000 -0.000) 0.000 1.626 ( 0.000 0.000 0.000) 0.000 1.626 ( 0.000 0.000 0.000) 0.000 1.816 ( 0.000 0.000 0.000) 0.000 1.816 ( 0.000 0.000 0.000) 0.000 2.032 ( 0.000 0.000 -0.000) 0.000 2.127 ( 0.000 0.000 -0.000) 0.000 2.512 ( 0.000 0.000 -0.000) 0.000 2.599 ( 0.000 0.000 0.000) 0.000 2.599 ( 0.000 0.000 0.000) 0.000 2.983 ( 0.000 0.000 0.000) 0.000 2.983 ( 0.000 0.000 0.000) 0.000 3.214 ( 0.000 0.000 -0.000) 0.000 3.848 ( 0.000 0.000 -0.000) 0.000 4.304 ( 0.000 0.000 -0.000) 0.000 7.751 ( 0.000 0.000 0.000) 0.000 7.751 ( 0.000 0.000 0.000) 0.000 8.383 ( 0.000 0.000 -0.000) 0.000 9.804 ( 0.000 0.000 0.000) 0.000 9.804 ( 0.000 0.000 0.000) 0.000 10.824 ( 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 3/12096 10.0 119.081 119.081 170.572 -0.000 0.000 0.000 3/12096 20.0 25.928 25.928 42.141 -0.000 0.000 0.000 3/12096 30.0 12.424 12.424 22.010 -0.000 0.000 0.000 3/12096 40.0 7.977 7.977 15.069 -0.000 0.000 0.000 3/12096 50.0 5.895 5.895 11.682 -0.000 0.000 0.000 3/12096 60.0 4.704 4.704 9.714 -0.000 0.000 0.000 3/12096 70.0 3.934 3.934 8.450 -0.000 0.000 0.000 3/12096 80.0 3.394 3.394 7.577 -0.000 0.000 0.000 3/12096 90.0 2.993 2.993 6.934 -0.000 0.000 0.000 3/12096 100.0 2.683 2.683 6.435 -0.000 0.000 0.000 3/12096 110.0 2.435 2.435 6.027 -0.000 0.000 0.000 3/12096 120.0 2.232 2.232 5.682 -0.000 0.000 0.000 3/12096 130.0 2.062 2.062 5.382 -0.000 0.000 0.000 3/12096 140.0 1.918 1.918 5.116 -0.000 0.000 0.000 3/12096 150.0 1.793 1.793 4.876 -0.000 0.000 0.000 3/12096 160.0 1.684 1.684 4.657 -0.000 0.000 0.000 3/12096 170.0 1.588 1.588 4.456 -0.000 0.000 0.000 3/12096 180.0 1.502 1.502 4.271 -0.000 0.000 0.000 3/12096 190.0 1.426 1.426 4.100 -0.000 0.000 0.000 3/12096 200.0 1.357 1.357 3.941 -0.000 0.000 0.000 3/12096 210.0 1.294 1.294 3.793 -0.000 0.000 0.000 3/12096 220.0 1.237 1.237 3.655 -0.000 0.000 0.000 3/12096 230.0 1.185 1.185 3.526 -0.000 0.000 0.000 3/12096 240.0 1.137 1.137 3.405 -0.000 0.000 0.000 3/12096 250.0 1.093 1.093 3.291 -0.000 0.000 0.000 3/12096 260.0 1.052 1.052 3.184 -0.000 0.000 0.000 3/12096 270.0 1.014 1.014 3.084 -0.000 0.000 0.000 3/12096 280.0 0.979 0.979 2.989 -0.000 0.000 0.000 3/12096 290.0 0.946 0.946 2.900 -0.000 0.000 0.000 3/12096 300.0 0.915 0.915 2.815 -0.000 0.000 0.000 3/12096 310.0 0.886 0.886 2.735 -0.000 0.000 0.000 3/12096 320.0 0.859 0.859 2.659 -0.000 0.000 0.000 3/12096 330.0 0.834 0.834 2.587 -0.000 0.000 0.000 3/12096 340.0 0.810 0.810 2.519 -0.000 0.000 0.000 3/12096 350.0 0.787 0.787 2.454 -0.000 0.000 0.000 3/12096 360.0 0.766 0.766 2.392 -0.000 0.000 0.000 3/12096 370.0 0.745 0.745 2.333 -0.000 0.000 0.000 3/12096 380.0 0.726 0.726 2.277 -0.000 0.000 0.000 3/12096 390.0 0.708 0.708 2.223 -0.000 0.000 0.000 3/12096 400.0 0.690 0.690 2.172 -0.000 0.000 0.000 3/12096 410.0 0.674 0.674 2.123 -0.000 0.000 0.000 3/12096 420.0 0.658 0.658 2.076 -0.000 0.000 0.000 3/12096 430.0 0.643 0.643 2.031 -0.000 0.000 0.000 3/12096 440.0 0.629 0.629 1.988 -0.000 0.000 0.000 3/12096 450.0 0.615 0.615 1.946 -0.000 0.000 0.000 3/12096 460.0 0.602 0.602 1.906 -0.000 0.000 0.000 3/12096 470.0 0.589 0.589 1.868 -0.000 0.000 0.000 3/12096 480.0 0.577 0.577 1.831 -0.000 0.000 0.000 3/12096 490.0 0.565 0.565 1.796 -0.000 0.000 0.000 3/12096 500.0 0.554 0.554 1.762 -0.000 0.000 0.000 3/12096 510.0 0.543 0.543 1.729 -0.000 0.000 0.000 3/12096 520.0 0.533 0.533 1.698 -0.000 0.000 0.000 3/12096 530.0 0.523 0.523 1.667 -0.000 0.000 0.000 3/12096 540.0 0.514 0.514 1.638 -0.000 0.000 0.000 3/12096 550.0 0.504 0.504 1.609 -0.000 0.000 0.000 3/12096 560.0 0.495 0.495 1.582 -0.000 0.000 0.000 3/12096 570.0 0.487 0.487 1.555 -0.000 0.000 0.000 3/12096 580.0 0.479 0.479 1.529 -0.000 0.000 0.000 3/12096 590.0 0.471 0.471 1.504 -0.000 0.000 0.000 3/12096 600.0 0.463 0.463 1.480 -0.000 0.000 0.000 3/12096 610.0 0.455 0.455 1.457 -0.000 0.000 0.000 3/12096 620.0 0.448 0.448 1.434 -0.000 0.000 0.000 3/12096 630.0 0.441 0.441 1.412 -0.000 0.000 0.000 3/12096 640.0 0.434 0.434 1.391 -0.000 0.000 0.000 3/12096 650.0 0.428 0.428 1.370 -0.000 0.000 0.000 3/12096 660.0 0.421 0.421 1.350 -0.000 0.000 0.000 3/12096 670.0 0.415 0.415 1.331 -0.000 0.000 0.000 3/12096 680.0 0.409 0.409 1.312 -0.000 0.000 0.000 3/12096 690.0 0.403 0.403 1.293 -0.000 0.000 0.000 3/12096 700.0 0.397 0.397 1.275 -0.000 0.000 0.000 3/12096 710.0 0.392 0.392 1.258 -0.000 0.000 0.000 3/12096 720.0 0.386 0.386 1.241 -0.000 0.000 0.000 3/12096 730.0 0.381 0.381 1.224 -0.000 0.000 0.000 3/12096 740.0 0.376 0.376 1.208 -0.000 0.000 0.000 3/12096 750.0 0.371 0.371 1.192 -0.000 0.000 0.000 3/12096 760.0 0.366 0.366 1.177 -0.000 0.000 0.000 3/12096 770.0 0.361 0.361 1.162 -0.000 0.000 0.000 3/12096 780.0 0.357 0.357 1.148 -0.000 0.000 0.000 3/12096 790.0 0.352 0.352 1.133 -0.000 0.000 0.000 3/12096 800.0 0.348 0.348 1.120 -0.000 0.000 0.000 3/12096 810.0 0.344 0.344 1.106 -0.000 0.000 0.000 3/12096 820.0 0.340 0.340 1.093 -0.000 0.000 0.000 3/12096 830.0 0.335 0.335 1.080 -0.000 0.000 0.000 3/12096 840.0 0.331 0.331 1.067 -0.000 0.000 0.000 3/12096 850.0 0.328 0.328 1.055 -0.000 0.000 0.000 3/12096 860.0 0.324 0.324 1.043 -0.000 0.000 0.000 3/12096 870.0 0.320 0.320 1.031 -0.000 0.000 0.000 3/12096 880.0 0.316 0.316 1.020 -0.000 0.000 0.000 3/12096 890.0 0.313 0.313 1.009 -0.000 0.000 0.000 3/12096 900.0 0.310 0.310 0.998 -0.000 0.000 0.000 3/12096 910.0 0.306 0.306 0.987 -0.000 0.000 0.000 3/12096 920.0 0.303 0.303 0.976 -0.000 0.000 0.000 3/12096 930.0 0.300 0.300 0.966 -0.000 0.000 0.000 3/12096 940.0 0.296 0.296 0.956 -0.000 0.000 0.000 3/12096 950.0 0.293 0.293 0.946 -0.000 0.000 0.000 3/12096 960.0 0.290 0.290 0.936 -0.000 0.000 0.000 3/12096 970.0 0.287 0.287 0.927 -0.000 0.000 0.000 3/12096 980.0 0.284 0.284 0.917 -0.000 0.000 0.000 3/12096 990.0 0.282 0.282 0.908 -0.000 0.000 0.000 3/12096 1000.0 0.279 0.279 0.899 -0.000 0.000 0.000 3/12096 Thermal conductivity related properties were written into "kappa-m2648.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:30:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|