----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 01:47:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -1.950035095000000 1.950035095000000 6.172166345000000 b 1.950035095000000 -1.950035095000000 6.172166345000000 c 1.950035095000000 1.950035095000000 -6.172166345000000 Atomic positions (fractional): *1 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 2 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 *3 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 *4 Tb 0.33863986811287 0.33863986811287 0.00000000000000 158.925 5 Tb 0.66136013188713 0.66136013188713 0.00000000000000 158.925 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.900070190000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.900070190000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.344332690000000 Atomic positions (fractional): *1 O 0.00000000000000 0.50000000000000 0.25000000000000 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.25000000000000 15.999 > 2 3 O 0.50000000000000 0.00000000000000 0.75000000000000 15.999 > 1 4 O 0.00000000000000 0.50000000000000 0.75000000000000 15.999 > 2 *5 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 3 6 Te 0.50000000000000 0.50000000000000 0.50000000000000 127.600 > 3 *7 Tb 0.00000000000000 0.00000000000000 0.33863986811287 158.925 > 4 8 Tb 0.50000000000000 0.50000000000000 0.16136013188713 158.925 > 5 9 Tb 0.50000000000000 0.50000000000000 0.83863986811287 158.925 > 4 10 Tb 0.00000000000000 0.00000000000000 0.66136013188713 158.925 > 5 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.700210569999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.700210569999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.344332690000000 Atomic positions (fractional): *1 O 0.00000000000000 0.16666666666667 0.25000000000000 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.25000000000000 15.999 > 1 3 O 0.66666666666667 0.16666666666667 0.25000000000000 15.999 > 1 4 O 0.00000000000000 0.50000000000000 0.25000000000000 15.999 > 1 5 O 0.33333333333333 0.50000000000000 0.25000000000000 15.999 > 1 6 O 0.66666666666667 0.50000000000000 0.25000000000000 15.999 > 1 7 O 0.00000000000000 0.83333333333333 0.25000000000000 15.999 > 1 8 O 0.33333333333333 0.83333333333333 0.25000000000000 15.999 > 1 9 O 0.66666666666667 0.83333333333333 0.25000000000000 15.999 > 1 10 O 0.16666666666667 0.00000000000000 0.25000000000000 15.999 > 2 11 O 0.50000000000000 0.00000000000000 0.25000000000000 15.999 > 2 12 O 0.83333333333333 0.00000000000000 0.25000000000000 15.999 > 2 13 O 0.16666666666667 0.33333333333333 0.25000000000000 15.999 > 2 14 O 0.50000000000000 0.33333333333333 0.25000000000000 15.999 > 2 15 O 0.83333333333333 0.33333333333333 0.25000000000000 15.999 > 2 16 O 0.16666666666667 0.66666666666667 0.25000000000000 15.999 > 2 17 O 0.50000000000000 0.66666666666667 0.25000000000000 15.999 > 2 18 O 0.83333333333333 0.66666666666667 0.25000000000000 15.999 > 2 19 O 0.16666666666667 0.00000000000000 0.75000000000000 15.999 > 1 20 O 0.50000000000000 0.00000000000000 0.75000000000000 15.999 > 1 21 O 0.83333333333333 0.00000000000000 0.75000000000000 15.999 > 1 22 O 0.16666666666667 0.33333333333333 0.75000000000000 15.999 > 1 23 O 0.50000000000000 0.33333333333333 0.75000000000000 15.999 > 1 24 O 0.83333333333333 0.33333333333333 0.75000000000000 15.999 > 1 25 O 0.16666666666667 0.66666666666667 0.75000000000000 15.999 > 1 26 O 0.50000000000000 0.66666666666667 0.75000000000000 15.999 > 1 27 O 0.83333333333333 0.66666666666667 0.75000000000000 15.999 > 1 28 O 0.00000000000000 0.16666666666667 0.75000000000000 15.999 > 2 29 O 0.33333333333333 0.16666666666667 0.75000000000000 15.999 > 2 30 O 0.66666666666667 0.16666666666667 0.75000000000000 15.999 > 2 31 O 0.00000000000000 0.50000000000000 0.75000000000000 15.999 > 2 32 O 0.33333333333333 0.50000000000000 0.75000000000000 15.999 > 2 33 O 0.66666666666667 0.50000000000000 0.75000000000000 15.999 > 2 34 O 0.00000000000000 0.83333333333333 0.75000000000000 15.999 > 2 35 O 0.33333333333333 0.83333333333333 0.75000000000000 15.999 > 2 36 O 0.66666666666667 0.83333333333333 0.75000000000000 15.999 > 2 *37 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 3 38 Te 0.33333333333333 0.00000000000000 0.00000000000000 127.600 > 3 39 Te 0.66666666666667 0.00000000000000 0.00000000000000 127.600 > 3 40 Te 0.00000000000000 0.33333333333333 0.00000000000000 127.600 > 3 41 Te 0.33333333333333 0.33333333333333 0.00000000000000 127.600 > 3 42 Te 0.66666666666667 0.33333333333333 0.00000000000000 127.600 > 3 43 Te 0.00000000000000 0.66666666666667 0.00000000000000 127.600 > 3 44 Te 0.33333333333333 0.66666666666667 0.00000000000000 127.600 > 3 45 Te 0.66666666666667 0.66666666666667 0.00000000000000 127.600 > 3 46 Te 0.16666666666667 0.16666666666667 0.50000000000000 127.600 > 3 47 Te 0.50000000000000 0.16666666666667 0.50000000000000 127.600 > 3 48 Te 0.83333333333333 0.16666666666667 0.50000000000000 127.600 > 3 49 Te 0.16666666666667 0.50000000000000 0.50000000000000 127.600 > 3 50 Te 0.50000000000000 0.50000000000000 0.50000000000000 127.600 > 3 51 Te 0.83333333333333 0.50000000000000 0.50000000000000 127.600 > 3 52 Te 0.16666666666667 0.83333333333333 0.50000000000000 127.600 > 3 53 Te 0.50000000000000 0.83333333333333 0.50000000000000 127.600 > 3 54 Te 0.83333333333333 0.83333333333333 0.50000000000000 127.600 > 3 *55 Tb 0.00000000000000 0.00000000000000 0.33863986811287 158.925 > 4 56 Tb 0.33333333333333 0.00000000000000 0.33863986811287 158.925 > 4 57 Tb 0.66666666666667 0.00000000000000 0.33863986811287 158.925 > 4 58 Tb 0.00000000000000 0.33333333333333 0.33863986811287 158.925 > 4 59 Tb 0.33333333333333 0.33333333333333 0.33863986811287 158.925 > 4 60 Tb 0.66666666666667 0.33333333333333 0.33863986811287 158.925 > 4 61 Tb 0.00000000000000 0.66666666666667 0.33863986811287 158.925 > 4 62 Tb 0.33333333333333 0.66666666666667 0.33863986811287 158.925 > 4 63 Tb 0.66666666666667 0.66666666666667 0.33863986811287 158.925 > 4 64 Tb 0.16666666666667 0.16666666666667 0.16136013188713 158.925 > 5 65 Tb 0.50000000000000 0.16666666666667 0.16136013188713 158.925 > 5 66 Tb 0.83333333333333 0.16666666666667 0.16136013188713 158.925 > 5 67 Tb 0.16666666666667 0.50000000000000 0.16136013188713 158.925 > 5 68 Tb 0.50000000000000 0.50000000000000 0.16136013188713 158.925 > 5 69 Tb 0.83333333333333 0.50000000000000 0.16136013188713 158.925 > 5 70 Tb 0.16666666666667 0.83333333333333 0.16136013188713 158.925 > 5 71 Tb 0.50000000000000 0.83333333333333 0.16136013188713 158.925 > 5 72 Tb 0.83333333333333 0.83333333333333 0.16136013188713 158.925 > 5 73 Tb 0.16666666666667 0.16666666666667 0.83863986811287 158.925 > 4 74 Tb 0.50000000000000 0.16666666666667 0.83863986811287 158.925 > 4 75 Tb 0.83333333333333 0.16666666666667 0.83863986811287 158.925 > 4 76 Tb 0.16666666666667 0.50000000000000 0.83863986811287 158.925 > 4 77 Tb 0.50000000000000 0.50000000000000 0.83863986811287 158.925 > 4 78 Tb 0.83333333333333 0.50000000000000 0.83863986811287 158.925 > 4 79 Tb 0.16666666666667 0.83333333333333 0.83863986811287 158.925 > 4 80 Tb 0.50000000000000 0.83333333333333 0.83863986811287 158.925 > 4 81 Tb 0.83333333333333 0.83333333333333 0.83863986811287 158.925 > 4 82 Tb 0.00000000000000 0.00000000000000 0.66136013188713 158.925 > 5 83 Tb 0.33333333333333 0.00000000000000 0.66136013188713 158.925 > 5 84 Tb 0.66666666666667 0.00000000000000 0.66136013188713 158.925 > 5 85 Tb 0.00000000000000 0.33333333333333 0.66136013188713 158.925 > 5 86 Tb 0.33333333333333 0.33333333333333 0.66136013188713 158.925 > 5 87 Tb 0.66666666666667 0.33333333333333 0.66136013188713 158.925 > 5 88 Tb 0.00000000000000 0.66666666666667 0.66136013188713 158.925 > 5 89 Tb 0.33333333333333 0.66666666666667 0.66136013188713 158.925 > 5 90 Tb 0.66666666666667 0.66666666666667 0.66136013188713 158.925 > 5 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.4130723 0.0000000 0.0000000 0.0000000 9.4130723 0.0000000 0.0000000 0.0000000 5.9693881 -------------------------- Born effective charges -------------------------- 1 O -2.9185626 0.0000000 0.0000000 0.0000000 -2.9185626 0.0000000 0.0000000 0.0000000 -2.9049476 2 O -2.9185626 0.0000000 0.0000000 0.0000000 -2.9185626 0.0000000 0.0000000 0.0000000 -2.9049476 3 Te -3.3877319 0.0000000 0.0000000 0.0000000 -3.3877319 0.0000000 0.0000000 0.0000000 -1.7545191 4 Tb 4.6124286 0.0000000 0.0000000 0.0000000 4.6124286 0.0000000 0.0000000 0.0000000 3.7822071 5 Tb 4.6124286 0.0000000 0.0000000 0.0000000 4.6124286 0.0000000 0.0000000 0.0000000 3.7822071 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 270/270 Permutation basis: 2562/2562 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 186 Number of blocks in projector: 186 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 48 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 48 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 16 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (186, 180), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (16, 16), data: True |-- (48, 48), data: True |-- (48, 45), data: True |-- (72, 69), data: True ----- Solver_atoms: 1 -- 90 / 90 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 80 / 80 - Time: 0.073 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.077 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 270/270 Permutation basis: 2562/2562 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 186 Number of blocks in projector: 186 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 48 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 48 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 16 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (186, 180), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (16, 16), data: True |-- (48, 48), data: True |-- (48, 45), data: True |-- (72, 69), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 01:47:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 01:47:22]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -1.950035095000000 1.950035095000000 6.172166345000000 b 1.950035095000000 -1.950035095000000 6.172166345000000 c 1.950035095000000 1.950035095000000 -6.172166345000000 Atomic positions (fractional): 1 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 2 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 3 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 4 Tb 0.33863986811287 0.33863986811287 0.00000000000000 158.925 5 Tb 0.66136013188713 0.66136013188713 0.00000000000000 158.925 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.700210569999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.700210569999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.344332690000000 Atomic positions (fractional): 1 O 0.00000000000000 0.16666666666667 0.25000000000000 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.25000000000000 15.999 > 1 3 O 0.66666666666667 0.16666666666667 0.25000000000000 15.999 > 1 4 O 0.00000000000000 0.50000000000000 0.25000000000000 15.999 > 1 5 O 0.33333333333333 0.50000000000000 0.25000000000000 15.999 > 1 6 O 0.66666666666667 0.50000000000000 0.25000000000000 15.999 > 1 7 O 0.00000000000000 0.83333333333333 0.25000000000000 15.999 > 1 8 O 0.33333333333333 0.83333333333333 0.25000000000000 15.999 > 1 9 O 0.66666666666667 0.83333333333333 0.25000000000000 15.999 > 1 10 O 0.16666666666667 0.00000000000000 0.25000000000000 15.999 > 10 11 O 0.50000000000000 0.00000000000000 0.25000000000000 15.999 > 10 12 O 0.83333333333333 0.00000000000000 0.25000000000000 15.999 > 10 13 O 0.16666666666667 0.33333333333333 0.25000000000000 15.999 > 10 14 O 0.50000000000000 0.33333333333333 0.25000000000000 15.999 > 10 15 O 0.83333333333333 0.33333333333333 0.25000000000000 15.999 > 10 16 O 0.16666666666667 0.66666666666667 0.25000000000000 15.999 > 10 17 O 0.50000000000000 0.66666666666667 0.25000000000000 15.999 > 10 18 O 0.83333333333333 0.66666666666667 0.25000000000000 15.999 > 10 19 O 0.16666666666667 0.00000000000000 0.75000000000000 15.999 > 1 20 O 0.50000000000000 0.00000000000000 0.75000000000000 15.999 > 1 21 O 0.83333333333333 0.00000000000000 0.75000000000000 15.999 > 1 22 O 0.16666666666667 0.33333333333333 0.75000000000000 15.999 > 1 23 O 0.50000000000000 0.33333333333333 0.75000000000000 15.999 > 1 24 O 0.83333333333333 0.33333333333333 0.75000000000000 15.999 > 1 25 O 0.16666666666667 0.66666666666667 0.75000000000000 15.999 > 1 26 O 0.50000000000000 0.66666666666667 0.75000000000000 15.999 > 1 27 O 0.83333333333333 0.66666666666667 0.75000000000000 15.999 > 1 28 O 0.00000000000000 0.16666666666667 0.75000000000000 15.999 > 10 29 O 0.33333333333333 0.16666666666667 0.75000000000000 15.999 > 10 30 O 0.66666666666667 0.16666666666667 0.75000000000000 15.999 > 10 31 O 0.00000000000000 0.50000000000000 0.75000000000000 15.999 > 10 32 O 0.33333333333333 0.50000000000000 0.75000000000000 15.999 > 10 33 O 0.66666666666667 0.50000000000000 0.75000000000000 15.999 > 10 34 O 0.00000000000000 0.83333333333333 0.75000000000000 15.999 > 10 35 O 0.33333333333333 0.83333333333333 0.75000000000000 15.999 > 10 36 O 0.66666666666667 0.83333333333333 0.75000000000000 15.999 > 10 37 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 37 38 Te 0.33333333333333 0.00000000000000 0.00000000000000 127.600 > 37 39 Te 0.66666666666667 0.00000000000000 0.00000000000000 127.600 > 37 40 Te 0.00000000000000 0.33333333333333 0.00000000000000 127.600 > 37 41 Te 0.33333333333333 0.33333333333333 0.00000000000000 127.600 > 37 42 Te 0.66666666666667 0.33333333333333 0.00000000000000 127.600 > 37 43 Te 0.00000000000000 0.66666666666667 0.00000000000000 127.600 > 37 44 Te 0.33333333333333 0.66666666666667 0.00000000000000 127.600 > 37 45 Te 0.66666666666667 0.66666666666667 0.00000000000000 127.600 > 37 46 Te 0.16666666666667 0.16666666666667 0.50000000000000 127.600 > 37 47 Te 0.50000000000000 0.16666666666667 0.50000000000000 127.600 > 37 48 Te 0.83333333333333 0.16666666666667 0.50000000000000 127.600 > 37 49 Te 0.16666666666667 0.50000000000000 0.50000000000000 127.600 > 37 50 Te 0.50000000000000 0.50000000000000 0.50000000000000 127.600 > 37 51 Te 0.83333333333333 0.50000000000000 0.50000000000000 127.600 > 37 52 Te 0.16666666666667 0.83333333333333 0.50000000000000 127.600 > 37 53 Te 0.50000000000000 0.83333333333333 0.50000000000000 127.600 > 37 54 Te 0.83333333333333 0.83333333333333 0.50000000000000 127.600 > 37 55 Tb 0.00000000000000 0.00000000000000 0.33863986811287 158.925 > 55 56 Tb 0.33333333333333 0.00000000000000 0.33863986811287 158.925 > 55 57 Tb 0.66666666666667 0.00000000000000 0.33863986811287 158.925 > 55 58 Tb 0.00000000000000 0.33333333333333 0.33863986811287 158.925 > 55 59 Tb 0.33333333333333 0.33333333333333 0.33863986811287 158.925 > 55 60 Tb 0.66666666666667 0.33333333333333 0.33863986811287 158.925 > 55 61 Tb 0.00000000000000 0.66666666666667 0.33863986811287 158.925 > 55 62 Tb 0.33333333333333 0.66666666666667 0.33863986811287 158.925 > 55 63 Tb 0.66666666666667 0.66666666666667 0.33863986811287 158.925 > 55 64 Tb 0.16666666666667 0.16666666666667 0.16136013188713 158.925 > 64 65 Tb 0.50000000000000 0.16666666666667 0.16136013188713 158.925 > 64 66 Tb 0.83333333333333 0.16666666666667 0.16136013188713 158.925 > 64 67 Tb 0.16666666666667 0.50000000000000 0.16136013188713 158.925 > 64 68 Tb 0.50000000000000 0.50000000000000 0.16136013188713 158.925 > 64 69 Tb 0.83333333333333 0.50000000000000 0.16136013188713 158.925 > 64 70 Tb 0.16666666666667 0.83333333333333 0.16136013188713 158.925 > 64 71 Tb 0.50000000000000 0.83333333333333 0.16136013188713 158.925 > 64 72 Tb 0.83333333333333 0.83333333333333 0.16136013188713 158.925 > 64 73 Tb 0.16666666666667 0.16666666666667 0.83863986811287 158.925 > 55 74 Tb 0.50000000000000 0.16666666666667 0.83863986811287 158.925 > 55 75 Tb 0.83333333333333 0.16666666666667 0.83863986811287 158.925 > 55 76 Tb 0.16666666666667 0.50000000000000 0.83863986811287 158.925 > 55 77 Tb 0.50000000000000 0.50000000000000 0.83863986811287 158.925 > 55 78 Tb 0.83333333333333 0.50000000000000 0.83863986811287 158.925 > 55 79 Tb 0.16666666666667 0.83333333333333 0.83863986811287 158.925 > 55 80 Tb 0.50000000000000 0.83333333333333 0.83863986811287 158.925 > 55 81 Tb 0.83333333333333 0.83333333333333 0.83863986811287 158.925 > 55 82 Tb 0.00000000000000 0.00000000000000 0.66136013188713 158.925 > 64 83 Tb 0.33333333333333 0.00000000000000 0.66136013188713 158.925 > 64 84 Tb 0.66666666666667 0.00000000000000 0.66136013188713 158.925 > 64 85 Tb 0.00000000000000 0.33333333333333 0.66136013188713 158.925 > 64 86 Tb 0.33333333333333 0.33333333333333 0.66136013188713 158.925 > 64 87 Tb 0.66666666666667 0.33333333333333 0.66136013188713 158.925 > 64 88 Tb 0.00000000000000 0.66666666666667 0.66136013188713 158.925 > 64 89 Tb 0.33333333333333 0.66666666666667 0.66136013188713 158.925 > 64 90 Tb 0.66666666666667 0.66666666666667 0.66136013188713 158.925 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.4130723 0.0000000 0.0000000 0.0000000 9.4130723 0.0000000 0.0000000 0.0000000 5.9693881 -------------------------- Born effective charges -------------------------- 1 O -2.9185626 0.0000000 0.0000000 0.0000000 -2.9185626 0.0000000 0.0000000 0.0000000 -2.9049476 2 O -2.9185626 0.0000000 0.0000000 0.0000000 -2.9185626 0.0000000 0.0000000 0.0000000 -2.9049476 3 Te -3.3877319 0.0000000 0.0000000 0.0000000 -3.3877319 0.0000000 0.0000000 0.0000000 -1.7545191 4 Tb 4.6124286 0.0000000 0.0000000 0.0000000 4.6124286 0.0000000 0.0000000 0.0000000 3.7822071 5 Tb 4.6124286 0.0000000 0.0000000 0.0000000 4.6124286 0.0000000 0.0000000 0.0000000 3.7822071 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 55, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yzy) -0.00000000 (yzy) -0.00000000 (yyz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) 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 01:47:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 01:47:25]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -1.950035095000000 1.950035095000000 6.172166345000000 b 1.950035095000000 -1.950035095000000 6.172166345000000 c 1.950035095000000 1.950035095000000 -6.172166345000000 Atomic positions (fractional): 1 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 2 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 3 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 4 Tb 0.33863986811287 0.33863986811287 0.00000000000000 158.925 5 Tb 0.66136013188713 0.66136013188713 0.00000000000000 158.925 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.700210569999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.700210569999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.344332690000000 Atomic positions (fractional): 1 O 0.00000000000000 0.16666666666667 0.25000000000000 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.25000000000000 15.999 > 1 3 O 0.66666666666667 0.16666666666667 0.25000000000000 15.999 > 1 4 O 0.00000000000000 0.50000000000000 0.25000000000000 15.999 > 1 5 O 0.33333333333333 0.50000000000000 0.25000000000000 15.999 > 1 6 O 0.66666666666667 0.50000000000000 0.25000000000000 15.999 > 1 7 O 0.00000000000000 0.83333333333333 0.25000000000000 15.999 > 1 8 O 0.33333333333333 0.83333333333333 0.25000000000000 15.999 > 1 9 O 0.66666666666667 0.83333333333333 0.25000000000000 15.999 > 1 10 O 0.16666666666667 0.00000000000000 0.25000000000000 15.999 > 10 11 O 0.50000000000000 0.00000000000000 0.25000000000000 15.999 > 10 12 O 0.83333333333333 0.00000000000000 0.25000000000000 15.999 > 10 13 O 0.16666666666667 0.33333333333333 0.25000000000000 15.999 > 10 14 O 0.50000000000000 0.33333333333333 0.25000000000000 15.999 > 10 15 O 0.83333333333333 0.33333333333333 0.25000000000000 15.999 > 10 16 O 0.16666666666667 0.66666666666667 0.25000000000000 15.999 > 10 17 O 0.50000000000000 0.66666666666667 0.25000000000000 15.999 > 10 18 O 0.83333333333333 0.66666666666667 0.25000000000000 15.999 > 10 19 O 0.16666666666667 0.00000000000000 0.75000000000000 15.999 > 1 20 O 0.50000000000000 0.00000000000000 0.75000000000000 15.999 > 1 21 O 0.83333333333333 0.00000000000000 0.75000000000000 15.999 > 1 22 O 0.16666666666667 0.33333333333333 0.75000000000000 15.999 > 1 23 O 0.50000000000000 0.33333333333333 0.75000000000000 15.999 > 1 24 O 0.83333333333333 0.33333333333333 0.75000000000000 15.999 > 1 25 O 0.16666666666667 0.66666666666667 0.75000000000000 15.999 > 1 26 O 0.50000000000000 0.66666666666667 0.75000000000000 15.999 > 1 27 O 0.83333333333333 0.66666666666667 0.75000000000000 15.999 > 1 28 O 0.00000000000000 0.16666666666667 0.75000000000000 15.999 > 10 29 O 0.33333333333333 0.16666666666667 0.75000000000000 15.999 > 10 30 O 0.66666666666667 0.16666666666667 0.75000000000000 15.999 > 10 31 O 0.00000000000000 0.50000000000000 0.75000000000000 15.999 > 10 32 O 0.33333333333333 0.50000000000000 0.75000000000000 15.999 > 10 33 O 0.66666666666667 0.50000000000000 0.75000000000000 15.999 > 10 34 O 0.00000000000000 0.83333333333333 0.75000000000000 15.999 > 10 35 O 0.33333333333333 0.83333333333333 0.75000000000000 15.999 > 10 36 O 0.66666666666667 0.83333333333333 0.75000000000000 15.999 > 10 37 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 37 38 Te 0.33333333333333 0.00000000000000 0.00000000000000 127.600 > 37 39 Te 0.66666666666667 0.00000000000000 0.00000000000000 127.600 > 37 40 Te 0.00000000000000 0.33333333333333 0.00000000000000 127.600 > 37 41 Te 0.33333333333333 0.33333333333333 0.00000000000000 127.600 > 37 42 Te 0.66666666666667 0.33333333333333 0.00000000000000 127.600 > 37 43 Te 0.00000000000000 0.66666666666667 0.00000000000000 127.600 > 37 44 Te 0.33333333333333 0.66666666666667 0.00000000000000 127.600 > 37 45 Te 0.66666666666667 0.66666666666667 0.00000000000000 127.600 > 37 46 Te 0.16666666666667 0.16666666666667 0.50000000000000 127.600 > 37 47 Te 0.50000000000000 0.16666666666667 0.50000000000000 127.600 > 37 48 Te 0.83333333333333 0.16666666666667 0.50000000000000 127.600 > 37 49 Te 0.16666666666667 0.50000000000000 0.50000000000000 127.600 > 37 50 Te 0.50000000000000 0.50000000000000 0.50000000000000 127.600 > 37 51 Te 0.83333333333333 0.50000000000000 0.50000000000000 127.600 > 37 52 Te 0.16666666666667 0.83333333333333 0.50000000000000 127.600 > 37 53 Te 0.50000000000000 0.83333333333333 0.50000000000000 127.600 > 37 54 Te 0.83333333333333 0.83333333333333 0.50000000000000 127.600 > 37 55 Tb 0.00000000000000 0.00000000000000 0.33863986811287 158.925 > 55 56 Tb 0.33333333333333 0.00000000000000 0.33863986811287 158.925 > 55 57 Tb 0.66666666666667 0.00000000000000 0.33863986811287 158.925 > 55 58 Tb 0.00000000000000 0.33333333333333 0.33863986811287 158.925 > 55 59 Tb 0.33333333333333 0.33333333333333 0.33863986811287 158.925 > 55 60 Tb 0.66666666666667 0.33333333333333 0.33863986811287 158.925 > 55 61 Tb 0.00000000000000 0.66666666666667 0.33863986811287 158.925 > 55 62 Tb 0.33333333333333 0.66666666666667 0.33863986811287 158.925 > 55 63 Tb 0.66666666666667 0.66666666666667 0.33863986811287 158.925 > 55 64 Tb 0.16666666666667 0.16666666666667 0.16136013188713 158.925 > 64 65 Tb 0.50000000000000 0.16666666666667 0.16136013188713 158.925 > 64 66 Tb 0.83333333333333 0.16666666666667 0.16136013188713 158.925 > 64 67 Tb 0.16666666666667 0.50000000000000 0.16136013188713 158.925 > 64 68 Tb 0.50000000000000 0.50000000000000 0.16136013188713 158.925 > 64 69 Tb 0.83333333333333 0.50000000000000 0.16136013188713 158.925 > 64 70 Tb 0.16666666666667 0.83333333333333 0.16136013188713 158.925 > 64 71 Tb 0.50000000000000 0.83333333333333 0.16136013188713 158.925 > 64 72 Tb 0.83333333333333 0.83333333333333 0.16136013188713 158.925 > 64 73 Tb 0.16666666666667 0.16666666666667 0.83863986811287 158.925 > 55 74 Tb 0.50000000000000 0.16666666666667 0.83863986811287 158.925 > 55 75 Tb 0.83333333333333 0.16666666666667 0.83863986811287 158.925 > 55 76 Tb 0.16666666666667 0.50000000000000 0.83863986811287 158.925 > 55 77 Tb 0.50000000000000 0.50000000000000 0.83863986811287 158.925 > 55 78 Tb 0.83333333333333 0.50000000000000 0.83863986811287 158.925 > 55 79 Tb 0.16666666666667 0.83333333333333 0.83863986811287 158.925 > 55 80 Tb 0.50000000000000 0.83333333333333 0.83863986811287 158.925 > 55 81 Tb 0.83333333333333 0.83333333333333 0.83863986811287 158.925 > 55 82 Tb 0.00000000000000 0.00000000000000 0.66136013188713 158.925 > 64 83 Tb 0.33333333333333 0.00000000000000 0.66136013188713 158.925 > 64 84 Tb 0.66666666666667 0.00000000000000 0.66136013188713 158.925 > 64 85 Tb 0.00000000000000 0.33333333333333 0.66136013188713 158.925 > 64 86 Tb 0.33333333333333 0.33333333333333 0.66136013188713 158.925 > 64 87 Tb 0.66666666666667 0.33333333333333 0.66136013188713 158.925 > 64 88 Tb 0.00000000000000 0.66666666666667 0.66136013188713 158.925 > 64 89 Tb 0.33333333333333 0.66666666666667 0.66136013188713 158.925 > 64 90 Tb 0.66666666666667 0.66666666666667 0.66136013188713 158.925 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.4130723 0.0000000 0.0000000 0.0000000 9.4130723 0.0000000 0.0000000 0.0000000 5.9693881 -------------------------- Born effective charges -------------------------- 1 O -2.9185626 0.0000000 0.0000000 0.0000000 -2.9185626 0.0000000 0.0000000 0.0000000 -2.9049476 2 O -2.9185626 0.0000000 0.0000000 0.0000000 -2.9185626 0.0000000 0.0000000 0.0000000 -2.9049476 3 Te -3.3877319 0.0000000 0.0000000 0.0000000 -3.3877319 0.0000000 0.0000000 0.0000000 -1.7545191 4 Tb 4.6124286 0.0000000 0.0000000 0.0000000 4.6124286 0.0000000 0.0000000 0.0000000 3.7822071 5 Tb 4.6124286 0.0000000 0.0000000 0.0000000 4.6124286 0.0000000 0.0000000 0.0000000 3.7822071 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yzy) -0.00000000 (yzy) -0.00000000 (yyz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 13 104 ] Grid generation matrix: [ 0 13 13 ] [ 13 0 13 ] [ 4 4 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.91, Number of G-points: 287, Lambda: 0.27 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/140) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.094 ( 0.000 0.000 0.000) 0.000 2.094 ( 0.000 0.000 0.000) 0.000 3.156 ( 0.000 0.000 0.000) 0.000 3.680 ( 0.000 0.000 0.000) 0.000 3.680 ( 0.000 0.000 0.000) 0.000 5.640 ( 0.000 0.000 0.000) 0.000 11.023 ( 0.000 0.000 0.000) 0.000 11.164 ( 0.000 0.000 0.000) 0.000 11.164 ( 0.000 0.000 0.000) 0.000 13.177 ( 0.000 0.000 0.000) 0.000 15.514 ( 0.000 0.000 0.000) 0.000 15.514 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/140) ======================= q-point: ( 0.00 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.419 ( 11.585 11.585 0.000) 16.383 0.707 ( 17.809 17.809 0.000) 25.186 1.272 ( 28.288 28.288 0.000) 40.005 2.084 ( -0.187 -0.187 -0.000) 0.264 3.120 ( -1.697 -1.697 -0.000) 2.400 3.144 ( 3.845 3.845 0.000) 5.437 3.720 ( 1.689 1.689 0.000) 2.389 3.853 ( 8.301 8.301 0.000) 11.739 5.560 ( -3.430 -3.430 -0.000) 4.851 10.945 ( -3.718 -3.718 -0.000) 5.258 11.177 ( 0.426 0.426 0.000) 0.603 12.960 ( -10.002 -10.002 -0.000) 14.145 14.176 ( 17.378 17.378 0.000) 24.576 15.319 ( -9.892 -9.892 -0.000) 13.989 15.720 ( 9.412 9.412 0.000) 13.310 ======================= Grid point 2 (3/140) ======================= q-point: ( 0.00 0.00 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.928 ( 14.190 14.190 0.000) 20.067 1.401 ( 17.290 17.290 0.000) 24.452 2.107 ( 13.608 13.608 0.000) 19.245 2.114 ( 2.083 2.083 0.000) 2.946 3.035 ( -2.427 -2.427 -0.000) 3.432 3.369 ( 6.777 6.777 0.000) 9.585 3.783 ( 1.252 1.252 0.000) 1.771 4.281 ( 12.677 12.677 0.000) 17.929 5.451 ( -0.865 -0.865 -0.000) 1.224 10.751 ( -5.925 -5.925 -0.000) 8.380 11.175 ( -0.786 -0.786 -0.000) 1.112 12.471 ( -14.077 -14.077 -0.000) 19.908 14.739 ( -19.370 -19.370 -0.000) 27.393 15.049 ( 24.947 24.947 0.000) 35.280 16.164 ( 12.164 12.164 0.000) 17.203 ======================= Grid point 3 (4/140) ======================= q-point: ( 0.00 0.00 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.526 ( 15.934 15.934 0.000) 22.534 2.057 ( 15.624 15.624 0.000) 22.095 2.251 ( 4.574 4.574 0.000) 6.469 2.440 ( 5.120 5.120 0.000) 7.241 2.937 ( -2.457 -2.457 -0.000) 3.475 3.576 ( 3.175 3.175 0.000) 4.490 3.816 ( 0.545 0.545 0.000) 0.771 4.806 ( 13.538 13.538 0.000) 19.145 5.543 ( 5.004 5.004 0.000) 7.077 10.494 ( -6.873 -6.873 -0.000) 9.720 11.104 ( -2.862 -2.862 -0.000) 4.048 11.873 ( -16.185 -16.185 -0.000) 22.889 13.811 ( -27.277 -27.277 -0.000) 38.576 16.014 ( 22.818 22.818 0.000) 32.269 16.628 ( 10.932 10.932 0.000) 15.460 ======================= Grid point 4 (5/140) ======================= q-point: ( 0.00 0.00 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.165 ( 16.034 16.034 0.000) 22.676 2.439 ( 4.507 4.507 0.000) 6.374 2.603 ( 11.698 11.698 0.000) 16.544 2.611 ( 4.111 4.111 0.000) 5.814 2.849 ( -1.821 -1.821 -0.000) 2.576 3.675 ( 2.902 2.902 0.000) 4.104 3.833 ( 0.279 0.279 0.000) 0.394 5.321 ( 12.233 12.233 0.000) 17.301 5.748 ( 4.203 4.203 0.000) 5.943 10.231 ( -6.066 -6.066 -0.000) 8.578 10.951 ( -4.784 -4.784 -0.000) 6.766 11.203 ( -17.437 -17.437 -0.000) 24.659 12.642 ( -30.920 -30.920 -0.000) 43.727 16.792 ( 16.313 16.313 0.000) 23.070 17.006 ( 8.081 8.081 0.000) 11.428 ======================= Grid point 5 (6/140) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.577 ( 2.331 2.331 0.000) 3.296 2.648 ( 3.649 3.649 0.000) 5.160 2.771 ( 3.779 3.779 0.000) 5.345 2.913 ( 9.540 9.540 0.000) 13.492 2.964 ( 6.594 6.594 0.000) 9.325 3.820 ( -1.309 -1.309 -0.000) 1.852 3.838 ( 5.099 5.099 0.000) 7.211 5.744 ( 8.821 8.821 0.000) 12.475 5.833 ( 0.204 0.204 0.000) 0.288 10.046 ( -3.089 -3.089 -0.000) 4.368 10.547 ( -14.885 -14.885 -0.000) 21.050 10.742 ( -5.471 -5.471 -0.000) 7.737 11.482 ( -26.172 -26.172 -0.000) 37.013 17.261 ( 4.813 4.813 0.000) 6.806 17.296 ( 9.328 9.328 0.000) 13.192 ======================= Grid point 6 (7/140) ======================= q-point: ( 0.00 0.00 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.628 ( 0.453 0.453 0.000) 0.641 2.655 ( -0.490 -0.490 -0.000) 0.694 2.883 ( 1.594 1.594 0.000) 2.254 3.132 ( 2.049 2.049 0.000) 2.897 3.370 ( 10.408 10.408 0.000) 14.719 3.698 ( -5.197 -5.197 -0.000) 7.350 4.017 ( 2.942 2.942 0.000) 4.160 5.804 ( -0.902 -0.902 -0.000) 1.276 5.988 ( 3.263 3.263 0.000) 4.615 9.984 ( -0.422 -0.422 -0.000) 0.597 10.114 ( -6.083 -6.083 -0.000) 8.603 10.564 ( -2.805 -2.805 -0.000) 3.967 10.724 ( -10.585 -10.585 -0.000) 14.969 17.386 ( 1.583 1.583 0.000) 2.239 17.537 ( 2.998 2.998 0.000) 4.240 ======================= Grid point 13 (8/140) ======================= q-point: (-0.24 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.117 ( -0.000 3.070 -4.068) 5.096 1.241 ( -0.000 -18.406 -14.271) 23.290 2.162 ( -0.000 -11.733 2.100) 11.919 2.475 ( -0.000 -29.145 1.720) 29.196 3.016 ( 0.000 -3.536 4.461) 5.692 3.108 ( 0.000 3.216 7.180) 7.868 3.547 ( 0.000 4.254 0.176) 4.258 4.543 ( -0.000 -18.406 -7.742) 19.968 5.387 ( 0.000 1.390 2.492) 2.854 10.868 ( -0.000 1.458 -1.403) 2.023 11.845 ( -0.000 -20.934 -1.049) 20.960 12.581 ( -0.000 19.207 -13.056) 23.225 14.562 ( 0.000 -20.372 12.704) 24.009 15.071 ( 0.000 14.624 -0.069) 14.624 15.820 ( -0.000 -2.452 -0.166) 2.457 ======================= Grid point 14 (9/140) ======================= q-point: (-0.24 -0.01 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.964 ( 4.447 -12.312 -20.078) 23.968 1.152 ( 12.036 -17.205 -5.029) 21.591 1.835 ( 7.510 -16.688 -2.054) 18.415 2.122 ( 3.923 -12.306 0.572) 12.929 2.916 ( 6.319 -10.328 15.155) 19.397 3.171 ( -3.851 5.580 1.860) 7.030 3.763 ( 12.144 4.340 -3.318) 13.316 4.174 ( -0.178 -18.446 -4.139) 18.905 5.441 ( -1.124 3.542 3.434) 5.060 10.881 ( -4.455 3.776 -1.234) 5.969 11.302 ( -12.164 -11.273 -0.042) 16.585 12.831 ( -2.392 8.341 -11.146) 14.125 14.492 ( 16.726 -10.085 5.388) 20.261 15.099 ( -16.636 12.659 -0.183) 20.906 15.922 ( 12.870 -6.725 -1.714) 14.622 ======================= Grid point 17 (10/140) ======================= q-point: (-0.24 -0.01 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.175 ( -10.903 20.911 -1.506) 23.631 1.652 ( 19.721 2.678 -8.473) 21.630 2.389 ( 17.265 -3.894 1.954) 17.806 2.917 ( 11.063 -1.530 1.577) 11.279 2.962 ( -0.471 -2.342 -0.142) 2.393 3.169 ( 0.551 6.268 10.323) 12.089 3.558 ( -6.376 9.812 -1.876) 11.851 4.887 ( 15.008 1.130 -8.526) 17.297 5.451 ( 6.066 2.407 2.837) 7.116 10.835 ( 3.263 -5.219 -1.676) 6.379 12.009 ( 21.274 -24.014 0.113) 32.082 12.125 ( -17.232 -7.999 -8.340) 20.748 14.446 ( -20.292 -25.005 -0.083) 32.203 15.247 ( 18.328 24.970 10.521) 32.713 16.056 ( -1.131 18.768 1.199) 18.841 ======================= Grid point 18 (11/140) ======================= q-point: (-0.24 -0.01 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.488 ( -7.382 27.742 -0.066) 28.708 2.101 ( 16.837 5.887 -4.626) 18.426 2.672 ( 13.568 -0.160 2.988) 13.894 2.862 ( -2.747 -1.164 0.185) 2.989 3.028 ( 6.288 -4.346 -0.308) 7.650 3.320 ( -0.293 8.845 5.419) 10.377 3.622 ( -7.824 10.394 -3.553) 13.486 5.194 ( 10.282 5.315 -5.423) 12.782 5.657 ( 6.993 2.650 3.170) 8.122 10.782 ( 8.290 -11.934 -1.233) 14.583 11.562 ( -16.381 -13.427 -3.599) 21.485 11.881 ( 21.578 -31.693 0.327) 38.342 13.380 ( -26.394 -34.339 -0.125) 43.311 16.093 ( 11.967 27.844 6.613) 31.020 16.422 ( -3.685 22.038 0.664) 22.354 ======================= Grid point 19 (12/140) ======================= q-point: (-0.24 -0.01 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.921 ( -2.339 24.497 -0.001) 24.608 2.524 ( 10.284 8.524 -0.844) 13.384 2.789 ( -1.991 -0.121 -0.379) 2.031 2.841 ( 1.079 1.941 0.488) 2.274 3.073 ( 4.916 -2.821 1.504) 5.864 3.552 ( 4.646 10.012 1.145) 11.096 3.662 ( -6.579 8.577 -2.831) 11.174 5.496 ( 5.456 8.825 -2.382) 10.645 5.759 ( -0.416 0.666 2.453) 2.575 10.692 ( 12.369 -17.592 -0.285) 21.507 10.953 ( -13.578 -17.769 -0.908) 22.382 11.674 ( 21.235 -31.188 -0.276) 37.732 12.156 ( -26.152 -33.584 0.112) 42.565 16.751 ( -5.987 20.466 -1.222) 21.359 16.762 ( 5.290 22.121 3.520) 23.015 ======================= Grid point 20 (13/140) ======================= q-point: ( 0.76 -0.01 -0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.318 ( -0.066 17.046 -0.819) 17.066 2.678 ( -0.755 -0.098 1.193) 1.415 2.811 ( -3.470 1.668 0.337) 3.865 2.952 ( 0.180 11.995 -0.111) 11.996 3.087 ( -1.867 1.548 2.006) 3.147 3.631 ( -5.736 3.408 -2.057) 6.982 3.895 ( 8.029 6.788 0.834) 10.547 5.684 ( -6.900 3.145 0.427) 7.595 5.738 ( -0.349 7.457 -1.033) 7.536 10.362 ( -9.607 -16.360 0.338) 18.975 10.603 ( 15.459 -19.167 0.099) 24.625 11.191 ( -12.833 -21.510 1.099) 25.071 11.513 ( 23.564 -29.579 -0.575) 37.822 16.976 ( -8.742 16.754 -3.114) 19.152 17.166 ( -1.202 14.801 1.424) 14.918 ======================= Grid point 21 (14/140) ======================= q-point: ( 0.76 -0.01 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.515 ( -5.304 5.304 -1.418) 7.633 2.685 ( 0.375 -0.375 -1.358) 1.458 2.740 ( -4.398 4.398 1.867) 6.494 3.071 ( -4.397 4.397 2.368) 6.654 3.114 ( -10.496 10.496 3.013) 15.147 3.588 ( -2.000 2.000 -3.144) 4.230 4.060 ( 2.736 -2.736 2.179) 4.440 5.619 ( -7.032 7.032 -2.087) 10.162 5.824 ( -5.164 5.164 -0.015) 7.303 10.071 ( 2.886 -2.886 0.358) 4.097 10.565 ( 17.680 -17.680 0.244) 25.004 10.856 ( 5.533 -5.533 1.860) 8.043 11.451 ( 27.117 -27.117 -0.494) 38.352 17.057 ( -12.442 12.442 -3.873) 18.017 17.300 ( -7.779 7.779 0.668) 11.022 ======================= Grid point 26 (15/140) ======================= q-point: (-0.48 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.348 ( 0.000 12.644 -1.239) 12.704 2.353 ( -0.000 -6.261 -2.222) 6.643 2.758 ( 0.000 -3.840 3.396) 5.126 2.879 ( 0.000 6.830 0.569) 6.854 2.965 ( -0.000 -11.349 0.880) 11.383 3.171 ( 0.000 8.943 -0.694) 8.970 3.252 ( -0.000 -2.274 -0.000) 2.274 5.320 ( -0.000 -0.992 -1.451) 1.758 5.749 ( -0.000 -5.313 -0.601) 5.346 11.272 ( -0.000 -13.348 0.161) 13.349 11.586 ( 0.000 17.042 -2.914) 17.289 13.354 ( -0.000 -26.577 -0.410) 26.581 13.866 ( 0.000 25.088 0.130) 25.088 15.347 ( 0.000 -12.938 7.701) 15.056 15.566 ( 0.000 9.246 -2.887) 9.686 ======================= Grid point 27 (16/140) ======================= q-point: (-0.48 -0.02 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.965 ( 24.574 12.206 -1.209) 27.465 2.155 ( 1.844 -13.617 -7.287) 15.554 2.612 ( -3.730 -10.650 6.007) 12.784 2.831 ( 2.782 -1.459 3.127) 4.432 3.045 ( 6.352 0.981 2.004) 6.732 3.132 ( -2.470 -7.140 -0.260) 7.560 3.439 ( 10.139 7.768 -0.576) 12.786 5.288 ( 1.065 -5.229 -5.897) 7.953 5.558 ( 0.215 -11.614 1.470) 11.709 10.991 ( -5.906 -8.409 -1.672) 10.411 11.882 ( -7.953 20.548 -6.331) 22.925 12.495 ( -28.866 -25.473 0.287) 38.499 14.015 ( -27.749 23.558 -0.147) 36.401 15.352 ( 26.178 -16.734 11.170) 33.016 15.967 ( 20.912 4.637 0.717) 21.432 ======================= Grid point 28 (17/140) ======================= q-point: (-0.48 -0.02 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.643 ( 21.505 6.508 -1.096) 22.495 1.971 ( 8.537 -11.500 -11.011) 18.066 2.293 ( 1.572 -16.784 2.835) 17.094 2.848 ( -6.251 -11.004 -0.283) 12.659 2.878 ( 0.509 -0.119 3.792) 3.828 3.169 ( 9.094 -4.305 4.701) 11.106 3.862 ( 14.409 8.979 -3.098) 17.258 5.050 ( -0.478 -17.791 -5.876) 18.743 5.443 ( 4.534 -5.347 4.428) 8.292 10.721 ( -10.996 -2.062 -2.386) 11.440 11.486 ( -23.471 -16.442 0.863) 28.670 12.086 ( -16.249 23.478 -9.606) 30.125 13.885 ( -30.742 24.350 -0.197) 39.218 15.571 ( 30.654 -20.559 12.625) 39.009 16.397 ( 18.413 -2.461 2.412) 18.733 ======================= Grid point 29 (18/140) ======================= q-point: (-0.48 -0.02 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.800 ( 9.995 -9.995 -10.126) 17.388 2.087 ( 14.250 -14.250 -1.055) 20.180 2.268 ( 5.431 -5.431 -0.726) 7.715 2.486 ( 4.946 -4.946 -2.781) 7.527 2.895 ( -1.528 1.528 4.773) 5.239 3.219 ( 8.051 -8.051 5.982) 12.862 4.189 ( -0.622 0.622 -8.884) 8.927 4.775 ( 13.714 -13.714 1.226) 19.434 5.445 ( 4.762 -4.762 3.995) 7.830 10.546 ( -7.535 7.535 -1.953) 10.833 11.097 ( -1.714 1.714 0.197) 2.432 12.161 ( -22.469 22.469 -11.129) 33.669 13.816 ( -27.302 27.302 -0.223) 38.612 15.680 ( 26.012 -26.012 13.099) 39.050 16.558 ( 10.606 -10.606 2.898) 15.277 ======================= Grid point 33 (19/140) ======================= q-point: ( 0.52 -0.02 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.778 ( 5.581 30.744 0.426) 31.250 2.365 ( -6.230 1.633 2.524) 6.918 2.744 ( -4.876 -0.867 -3.688) 6.174 2.845 ( 3.054 -1.699 -0.653) 3.555 3.076 ( -6.267 7.991 0.470) 10.167 3.203 ( 1.923 1.068 -0.076) 2.201 3.297 ( 4.365 6.922 0.116) 8.184 5.347 ( -1.350 2.762 1.579) 3.456 5.734 ( -4.981 -1.366 0.141) 5.167 11.205 ( -12.938 -6.733 0.020) 14.585 11.513 ( 16.726 -7.346 2.613) 18.454 13.010 ( -26.427 -30.064 -0.273) 40.028 13.527 ( 25.701 -29.578 0.198) 39.184 15.637 ( -12.220 24.783 -6.727) 28.439 15.839 ( 8.319 23.064 2.419) 24.637 ======================= Grid point 34 (20/140) ======================= q-point: ( 0.52 -0.02 -0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.490 ( 7.393 26.760 0.094) 27.762 2.228 ( -12.957 5.721 7.394) 15.977 2.587 ( -11.860 1.379 -4.978) 12.936 2.842 ( 0.977 -0.740 -1.928) 2.285 3.048 ( -6.431 -4.448 1.659) 7.993 3.235 ( -3.230 10.311 -2.706) 11.138 3.677 ( 9.597 12.718 1.834) 16.038 5.320 ( -9.164 2.228 5.869) 11.108 5.578 ( -7.823 2.079 -4.002) 9.030 10.814 ( -7.377 -12.071 1.766) 14.257 11.654 ( 19.439 -14.847 5.007) 24.968 11.871 ( -21.390 -31.250 -0.616) 37.874 13.383 ( 26.376 -34.407 0.175) 43.354 15.923 ( -15.152 29.279 -9.342) 34.266 16.405 ( 1.664 21.938 -0.927) 22.020 ======================= Grid point 35 (21/140) ======================= q-point: ( 0.52 -0.02 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.985 ( -6.086 13.349 3.367) 15.052 2.236 ( -0.445 16.793 5.153) 17.572 2.395 ( -15.174 8.584 -0.544) 17.442 2.720 ( -12.208 -6.159 0.943) 13.706 2.869 ( 0.416 -0.828 -1.810) 2.033 3.348 ( -5.045 8.336 -4.493) 10.730 4.079 ( 8.465 6.276 6.810) 12.546 5.097 ( -16.685 6.107 0.869) 17.789 5.547 ( -5.347 5.744 -4.264) 8.931 10.465 ( 0.472 -13.452 1.579) 13.553 11.141 ( -6.061 -11.723 0.448) 13.205 11.719 ( 21.804 -20.333 6.763) 30.571 13.265 ( 28.489 -31.761 0.153) 42.667 16.130 ( -19.637 25.489 -10.630) 33.887 16.724 ( -6.185 14.442 -2.446) 15.900 ======================= Grid point 39 (22/140) ======================= q-point: ( 0.28 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.938 ( -0.000 -13.461 2.406) 13.674 1.630 ( 0.000 20.438 8.483) 22.128 2.442 ( 0.000 15.301 -1.136) 15.344 2.921 ( -0.000 10.755 -4.710) 11.741 2.987 ( 0.000 2.194 0.729) 2.312 3.108 ( -0.000 -0.488 -9.137) 9.150 3.449 ( -0.000 -5.721 0.083) 5.722 4.878 ( 0.000 14.695 10.020) 17.786 5.427 ( -0.000 5.922 -2.826) 6.562 10.886 ( 0.000 3.630 1.605) 3.969 12.192 ( 0.000 -19.192 8.723) 21.082 12.300 ( 0.000 24.899 0.801) 24.912 14.741 ( -0.000 -18.773 0.085) 18.774 14.963 ( -0.000 18.757 -11.716) 22.116 15.824 ( -0.000 -2.294 -0.965) 2.489 ======================= Grid point 40 (23/140) ======================= q-point: ( 0.28 -0.03 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.942 ( 25.763 -11.509 0.901) 28.232 2.033 ( 1.457 18.172 4.391) 18.752 2.700 ( -2.284 13.200 -2.581) 13.642 2.876 ( -0.182 -3.066 -1.051) 3.246 3.068 ( 1.509 -1.952 -0.305) 2.486 3.198 ( 1.922 4.628 -6.170) 7.949 3.421 ( 8.928 -7.343 1.283) 11.630 5.123 ( 2.139 8.982 8.177) 12.334 5.618 ( 1.285 9.695 -3.013) 10.233 10.960 ( -6.047 9.488 1.213) 11.316 11.767 ( -7.073 -16.627 4.483) 18.617 12.499 ( -27.863 25.602 -0.079) 37.840 14.012 ( -27.855 -23.584 0.105) 36.498 15.556 ( 24.298 12.907 -7.886) 28.621 15.979 ( 21.185 -6.649 -0.485) 22.209 ======================= Grid point 41 (24/140) ======================= q-point: ( 0.28 -0.03 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.382 ( 29.798 -2.968 0.153) 29.946 2.385 ( 4.863 11.007 1.509) 12.127 2.798 ( -0.015 -0.405 -1.168) 1.237 2.821 ( -0.352 -2.852 -0.329) 2.892 3.128 ( -1.630 4.958 -1.240) 5.365 3.347 ( 9.505 3.438 -1.744) 10.257 3.470 ( 10.384 -7.267 1.747) 12.794 5.345 ( 6.251 5.110 4.580) 9.282 5.760 ( -0.607 2.525 -2.955) 3.934 11.003 ( -13.357 13.824 0.155) 19.224 11.264 ( -13.229 -13.684 1.552) 19.097 12.345 ( -35.740 25.124 -0.263) 43.688 12.850 ( -36.012 -27.001 0.201) 45.010 16.276 ( 26.557 6.765 -4.052) 27.702 16.296 ( 25.204 -9.006 1.314) 26.797 ======================= Grid point 42 (25/140) ======================= q-point: (-0.72 -0.03 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.910 ( 24.015 1.292 0.375) 24.052 2.629 ( 6.734 -0.970 -3.716) 7.753 2.740 ( 3.340 -3.474 1.609) 5.081 2.804 ( 2.709 -2.665 1.957) 4.274 3.104 ( -2.813 -1.851 -2.586) 4.246 3.512 ( 8.377 -6.381 1.209) 10.600 3.724 ( 10.487 10.374 -0.333) 14.755 5.549 ( 8.360 -0.126 1.463) 8.488 5.691 ( -0.923 -6.484 -0.958) 6.620 10.710 ( -17.631 -10.279 -0.421) 20.413 10.991 ( -19.270 17.235 -0.585) 25.859 11.688 ( -29.032 -20.861 -0.242) 35.750 12.150 ( -34.697 26.485 0.139) 43.650 16.582 ( 23.208 -11.155 3.455) 25.980 16.817 ( 20.481 0.484 -1.334) 20.530 ======================= Grid point 43 (26/140) ======================= q-point: (-0.72 -0.03 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.322 ( 14.281 -0.173 0.572) 14.293 2.629 ( 4.842 -4.545 -3.250) 7.394 2.729 ( -1.065 -3.392 1.772) 3.972 2.867 ( 12.785 -8.950 -0.698) 15.622 2.995 ( 2.215 -6.675 -2.625) 7.507 3.529 ( 4.586 -4.554 2.111) 6.799 4.075 ( 2.161 9.361 -2.663) 9.969 5.495 ( 4.794 -11.642 0.575) 12.603 5.696 ( 7.374 -4.013 1.829) 8.592 10.232 ( -13.118 -2.804 -0.426) 13.421 10.954 ( -21.219 19.977 -1.231) 29.169 11.032 ( -12.166 -3.717 -1.487) 12.808 12.040 ( -32.028 29.195 0.225) 43.338 16.749 ( 18.854 -14.373 4.809) 24.191 17.094 ( 13.084 -6.061 0.107) 14.420 ======================= Grid point 49 (27/140) ======================= q-point: ( 0.28 -0.03 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.253 ( -13.637 5.299 10.272) 17.877 1.339 ( -3.166 16.301 6.517) 17.839 2.064 ( -13.883 -5.255 -1.932) 14.970 2.544 ( -23.024 2.382 -0.108) 23.147 3.027 ( 1.583 -0.542 0.443) 1.730 3.122 ( -2.745 4.006 -13.985) 14.804 3.671 ( 5.144 10.972 2.507) 12.375 4.547 ( -18.729 0.735 6.303) 19.774 5.396 ( 0.306 1.073 -2.501) 2.738 10.823 ( 1.636 -4.705 1.577) 5.225 11.600 ( -18.449 -19.790 -0.088) 27.056 12.511 ( 19.919 -7.584 13.371) 25.161 14.798 ( 8.376 -11.756 -3.246) 14.795 14.859 ( -13.147 15.316 -8.917) 22.067 16.029 ( -3.701 16.219 -0.426) 16.642 ======================= Grid point 50 (28/140) ======================= q-point: ( 0.28 -0.03 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.112 ( -10.699 10.699 16.020) 22.036 1.435 ( -16.482 16.482 3.122) 23.517 2.108 ( -2.402 2.402 -0.585) 3.447 2.128 ( -12.889 12.889 2.252) 18.367 3.034 ( -1.140 1.140 -1.602) 2.273 3.142 ( -4.098 4.098 -15.209) 16.276 3.943 ( -2.216 2.216 10.318) 10.784 4.269 ( -12.693 12.693 -1.069) 17.982 5.421 ( 0.548 -0.548 -2.871) 2.974 10.769 ( 5.831 -5.831 1.689) 8.417 11.168 ( 0.906 -0.906 -0.676) 1.449 12.640 ( 15.481 -15.481 15.484) 26.815 14.740 ( 19.340 -19.340 0.102) 27.351 14.922 ( -24.484 24.484 -11.780) 36.575 16.166 ( -11.210 11.210 -0.081) 15.853 ======================= Grid point 52 (29/140) ======================= q-point: ( 0.04 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.295 ( 0.000 16.331 0.000) 16.331 0.528 ( 0.000 25.034 0.000) 25.034 0.921 ( 0.000 45.686 0.000) 45.686 2.075 ( -0.000 -1.638 -0.000) 1.638 3.099 ( 0.000 2.725 0.000) 2.725 3.138 ( -0.000 -1.701 -0.000) 1.701 3.665 ( -0.000 -1.487 -0.000) 1.487 3.802 ( 0.000 11.662 0.000) 11.662 5.596 ( -0.000 -4.154 -0.000) 4.154 10.991 ( -0.000 -3.097 -0.000) 3.097 11.243 ( 0.000 7.971 0.000) 7.971 13.063 ( -0.000 -10.915 -0.000) 10.915 13.941 ( 0.000 12.632 0.000) 12.632 15.464 ( -0.000 -5.102 -0.000) 5.102 15.576 ( 0.000 5.699 0.000) 5.699 ======================= Grid point 53 (30/140) ======================= q-point: ( 0.04 -0.04 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.719 ( 6.772 18.302 0.000) 19.515 1.098 ( 13.149 17.974 0.000) 22.270 1.815 ( 7.924 20.927 0.000) 22.377 2.130 ( 2.820 10.447 0.000) 10.820 3.076 ( -1.624 -2.623 -0.000) 3.085 3.231 ( 6.082 4.488 0.000) 7.559 3.697 ( 6.190 -2.855 -0.000) 6.817 4.125 ( 3.429 17.054 0.000) 17.395 5.478 ( -1.432 -4.273 -0.000) 4.506 10.868 ( -4.807 -3.955 -0.000) 6.225 11.301 ( -11.481 11.381 0.000) 16.166 12.698 ( -8.324 -15.761 -0.000) 17.824 14.557 ( 23.336 20.961 0.000) 31.368 15.097 ( -16.575 -12.781 -0.000) 20.930 15.900 ( 13.891 8.337 0.000) 16.201 ======================= Grid point 54 (31/140) ======================= q-point: ( 0.04 -0.04 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.262 ( 10.420 19.136 0.000) 21.789 1.703 ( 20.745 7.908 0.000) 22.201 2.072 ( 5.651 5.036 0.000) 7.569 2.504 ( -4.930 19.178 0.000) 19.801 2.983 ( -2.107 -2.873 -0.000) 3.563 3.465 ( 7.784 2.551 0.000) 8.192 3.756 ( 5.561 -3.211 -0.000) 6.421 4.581 ( 8.573 16.389 0.000) 18.496 5.462 ( 3.046 2.377 0.000) 3.863 10.664 ( -9.045 -2.552 -0.000) 9.398 11.257 ( -13.168 8.776 0.000) 15.824 12.165 ( -12.928 -16.504 -0.000) 20.965 14.334 ( -25.707 -21.726 -0.000) 33.658 15.513 ( 27.453 21.779 0.000) 35.042 16.362 ( 15.711 7.616 0.000) 17.460 ======================= Grid point 55 (32/140) ======================= q-point: ( 0.04 -0.04 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.870 ( 13.274 18.315 0.000) 22.619 2.137 ( 22.207 -6.739 0.000) 23.207 2.408 ( 5.524 16.247 0.000) 17.160 2.696 ( -6.824 14.213 0.000) 15.767 2.887 ( -1.952 -2.613 -0.000) 3.262 3.596 ( 5.301 -0.764 0.000) 5.355 3.792 ( 4.060 -2.673 -0.000) 4.861 5.080 ( 11.513 13.468 0.000) 17.718 5.651 ( 5.321 5.614 0.000) 7.735 10.423 ( -12.292 -0.085 -0.000) 12.292 11.131 ( -13.776 5.538 0.000) 14.848 11.544 ( -16.548 -16.788 -0.000) 23.573 13.261 ( -31.629 -28.331 -0.000) 42.462 16.403 ( 23.070 16.460 0.000) 28.339 16.786 ( 14.142 4.950 0.000) 14.983 ======================= Grid point 56 (33/140) ======================= q-point: ( 0.04 -0.04 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.398 ( 15.485 -4.058 0.000) 16.008 2.472 ( 12.733 14.156 0.000) 19.040 2.741 ( 0.922 7.854 0.000) 7.908 2.822 ( 0.572 -0.539 -0.000) 0.786 2.876 ( 0.690 11.810 0.000) 11.830 3.720 ( 6.955 1.979 0.000) 7.231 3.808 ( 2.566 -2.789 -0.000) 3.790 5.540 ( 11.393 9.484 0.000) 14.824 5.806 ( 2.345 1.442 0.000) 2.753 10.202 ( -12.319 3.111 -0.000) 12.706 10.873 ( -17.750 -15.711 -0.000) 23.704 10.942 ( -14.632 4.101 -0.000) 15.196 12.054 ( -31.238 -28.341 -0.000) 42.178 17.046 ( 16.083 9.500 0.000) 18.680 17.104 ( 11.144 1.824 0.000) 11.293 ======================= Grid point 57 (34/140) ======================= q-point: ( 0.04 -0.04 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.570 ( 6.844 -1.331 0.000) 6.972 2.669 ( -0.786 -0.139 -0.000) 0.798 2.845 ( 1.191 2.272 0.000) 2.565 3.084 ( 2.345 4.783 0.000) 5.327 3.124 ( 13.945 9.848 0.000) 17.071 3.755 ( -0.638 -5.231 -0.000) 5.270 3.926 ( 6.240 3.967 0.000) 7.394 5.808 ( 0.398 -2.784 -0.000) 2.812 5.873 ( 8.125 4.059 0.000) 9.083 10.079 ( -9.345 5.981 0.000) 11.096 10.292 ( -12.239 -11.056 -0.000) 16.494 10.743 ( -14.684 6.044 0.000) 15.879 11.052 ( -21.664 -16.552 -0.000) 27.264 17.295 ( 7.717 -1.253 0.000) 7.818 17.417 ( 9.254 2.985 0.000) 9.724 ======================= Grid point 58 (35/140) ======================= q-point: ( 0.04 -0.04 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.620 ( 1.286 -1.286 -0.000) 1.818 2.652 ( -0.253 0.253 0.000) 0.358 2.882 ( 1.645 -1.645 -0.000) 2.327 3.153 ( -0.003 0.003 0.000) 0.004 3.476 ( 4.576 -4.576 -0.000) 6.471 3.595 ( 0.409 -0.409 -0.000) 0.578 4.042 ( 0.369 -0.369 -0.000) 0.522 5.772 ( 2.246 -2.246 -0.000) 3.176 5.997 ( 2.382 -2.382 -0.000) 3.369 10.045 ( 0.604 -0.604 -0.000) 0.854 10.051 ( -7.114 7.114 0.000) 10.061 10.648 ( -11.257 11.257 0.000) 15.920 10.661 ( -4.030 4.030 0.000) 5.699 17.359 ( 4.376 -4.376 -0.000) 6.189 17.536 ( 3.057 -3.057 -0.000) 4.324 ======================= Grid point 66 (36/140) ======================= q-point: (-0.20 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.925 ( -0.000 -13.260 -21.533) 25.288 1.008 ( -0.000 -13.934 -6.340) 15.308 1.810 ( -0.000 -37.352 -3.277) 37.495 2.030 ( 0.000 -1.603 2.979) 3.383 2.853 ( 0.000 -12.013 15.715) 19.781 3.225 ( 0.000 7.877 -0.804) 7.918 3.617 ( 0.000 2.847 0.398) 2.874 4.183 ( -0.000 -17.262 -6.096) 18.306 5.454 ( 0.000 4.620 3.699) 5.919 10.925 ( 0.000 3.733 -0.871) 3.833 11.487 ( -0.000 -15.118 -1.252) 15.170 12.803 ( -0.000 -4.438 -0.753) 4.501 14.326 ( -0.000 4.705 -4.547) 6.543 15.314 ( 0.000 10.006 -0.018) 10.007 15.744 ( -0.000 -4.617 -3.068) 5.544 ======================= Grid point 67 (37/140) ======================= q-point: (-0.20 -0.05 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.784 ( 6.365 -6.365 -24.915) 26.491 0.789 ( 15.791 -15.791 -7.394) 23.524 1.358 ( 24.773 -24.773 -9.397) 36.273 2.064 ( 0.150 -0.150 1.930) 1.942 2.678 ( 12.705 -12.705 21.901) 28.328 3.307 ( -8.119 8.119 -1.727) 11.610 3.843 ( 8.195 -8.195 0.864) 11.622 3.847 ( 2.133 -2.133 -7.224) 7.829 5.512 ( -3.097 3.097 4.185) 6.058 10.955 ( -3.432 3.432 -0.864) 4.930 11.182 ( 0.025 -0.025 -0.469) 0.470 12.651 ( 26.338 -26.338 17.179) 41.019 14.627 ( -22.565 22.565 -26.389) 41.409 15.319 ( -9.868 9.868 0.007) 13.955 15.782 ( 6.970 -6.970 -5.508) 11.292 ======================= Grid point 70 (38/140) ======================= q-point: (-0.20 -0.05 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.629 ( -2.228 20.883 -0.059) 21.001 1.770 ( 12.414 11.833 -8.190) 19.006 2.342 ( 18.345 0.022 1.798) 18.433 2.834 ( 13.413 -6.186 -0.353) 14.775 2.923 ( -3.298 -1.744 0.475) 3.761 3.324 ( 0.910 8.418 9.528) 12.746 3.772 ( -7.126 10.289 -5.821) 13.804 4.939 ( 15.478 4.670 -4.478) 16.776 5.520 ( 6.091 4.535 2.855) 8.113 10.678 ( 2.343 -10.671 -1.671) 11.052 11.501 ( 16.275 -23.907 0.569) 28.927 11.910 ( -18.493 -13.774 -6.875) 24.062 13.882 ( -24.320 -30.758 -0.134) 39.212 15.800 ( 17.764 28.647 8.851) 34.850 16.440 ( 1.913 18.749 1.586) 18.912 ======================= Grid point 71 (39/140) ======================= q-point: (-0.20 -0.05 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.995 ( -4.508 22.930 0.876) 23.386 2.269 ( 14.377 10.823 -4.137) 18.465 2.699 ( 12.277 2.834 1.107) 12.648 2.836 ( -1.959 -1.369 0.139) 2.394 2.934 ( 8.792 -4.497 -0.497) 9.888 3.501 ( 1.065 8.852 4.231) 9.869 3.798 ( -6.745 6.908 -5.377) 11.051 5.336 ( 10.667 8.892 -1.867) 14.012 5.720 ( 3.964 3.521 2.812) 6.001 10.501 ( 6.693 -15.816 -0.920) 17.199 11.250 ( -16.377 -17.715 -2.481) 24.252 11.327 ( 13.725 -23.556 -0.409) 27.266 12.700 ( -28.432 -34.071 -0.000) 44.376 16.602 ( 11.001 23.183 5.625) 26.270 16.815 ( -0.470 17.430 0.609) 17.447 ======================= Grid point 72 (40/140) ======================= q-point: (-0.20 -0.05 0.51) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.337 ( -1.946 17.501 -0.273) 17.611 2.655 ( 4.234 2.929 0.763) 5.205 2.819 ( 2.292 1.874 0.894) 3.093 2.905 ( 3.537 6.696 -2.438) 7.955 3.052 ( 5.426 1.296 0.484) 5.600 3.705 ( 0.776 4.642 1.355) 4.897 3.813 ( -1.825 7.205 -2.777) 7.935 5.680 ( 5.092 9.483 0.165) 10.765 5.785 ( -2.216 1.824 0.892) 3.005 10.345 ( 10.288 -16.459 -0.332) 19.413 10.593 ( -13.339 -17.719 -0.272) 22.180 11.135 ( 14.209 -23.321 -1.067) 27.330 11.542 ( -22.412 -28.486 0.575) 36.250 17.094 ( -3.206 14.258 -1.354) 14.676 17.138 ( 4.211 15.882 3.131) 16.726 ======================= Grid point 73 (41/140) ======================= q-point: ( 0.80 -0.05 -0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.571 ( -1.558 8.296 -2.279) 8.744 2.673 ( 0.366 -0.049 -0.576) 0.684 2.827 ( -2.896 0.959 1.206) 3.281 3.127 ( -0.729 3.860 0.882) 4.026 3.223 ( 0.321 12.090 2.452) 12.340 3.645 ( -4.336 -1.811 -1.417) 4.908 3.998 ( 3.164 3.730 0.684) 4.939 5.746 ( -5.388 3.418 -2.109) 6.720 5.886 ( -0.849 6.349 1.300) 6.536 10.110 ( -6.243 -8.395 0.485) 10.473 10.268 ( 12.294 -14.091 -0.421) 18.705 10.835 ( -4.193 -14.402 1.504) 15.076 10.997 ( 18.190 -22.276 -0.881) 28.773 17.243 ( -6.465 10.302 -2.802) 12.481 17.399 ( -2.263 8.832 1.690) 9.272 ======================= Grid point 79 (42/140) ======================= q-point: (-0.44 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.671 ( 0.000 17.669 -2.207) 17.806 2.140 ( -0.000 -13.852 -7.058) 15.546 2.713 ( -0.000 -14.124 1.105) 14.167 2.733 ( 0.000 0.331 9.676) 9.681 2.985 ( 0.000 3.224 2.028) 3.809 3.162 ( -0.000 -6.756 -0.621) 6.784 3.329 ( 0.000 7.064 -0.445) 7.078 5.278 ( -0.000 -3.736 -5.423) 6.586 5.558 ( -0.000 -12.955 0.103) 12.955 11.049 ( -0.000 -8.868 -1.554) 9.003 11.961 ( -0.000 20.962 -6.838) 22.049 12.828 ( -0.000 -26.500 -0.758) 26.510 14.336 ( 0.000 22.384 -0.050) 22.384 15.049 ( 0.000 -17.426 12.683) 21.553 15.714 ( 0.000 5.814 0.533) 5.839 ======================= Grid point 80 (43/140) ======================= q-point: (-0.44 -0.06 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.216 ( 19.246 12.201 -2.294) 22.903 1.872 ( 2.452 -14.300 -12.278) 19.006 2.331 ( -4.797 -16.586 3.686) 17.655 2.809 ( 6.806 -4.381 9.569) 12.533 2.949 ( -3.652 -8.647 0.315) 9.392 3.043 ( 2.763 -1.753 1.622) 3.652 3.582 ( 12.117 6.653 -0.665) 13.839 5.078 ( -1.648 -16.882 -9.277) 19.333 5.374 ( 2.373 -5.173 4.370) 7.175 10.878 ( -5.048 -3.069 -2.357) 6.361 12.007 ( -25.993 -22.505 0.162) 34.383 12.338 ( -8.767 24.515 -11.689) 28.540 14.448 ( -24.884 20.212 -0.124) 32.058 14.974 ( 27.304 -21.464 15.100) 37.872 16.022 ( 18.323 1.015 1.996) 18.459 ======================= Grid point 81 (44/140) ======================= q-point: (-0.44 -0.06 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.626 ( 8.081 -7.649 -11.868) 16.269 1.810 ( 14.722 -11.326 -5.215) 19.293 2.046 ( 8.832 -1.717 0.402) 9.007 2.542 ( -4.492 -17.718 -2.316) 18.424 2.902 ( 2.355 -0.841 11.619) 11.886 3.061 ( 5.710 -5.169 2.574) 8.121 4.025 ( 15.812 7.300 -4.323) 17.944 4.650 ( -0.131 -21.905 -2.903) 22.097 5.367 ( 2.947 -2.398 3.869) 5.423 10.728 ( -9.265 2.536 -2.495) 9.924 11.232 ( -12.935 -8.948 1.006) 15.761 12.576 ( -18.662 25.567 -15.918) 35.430 14.339 ( -25.581 21.673 -0.201) 33.528 15.115 ( 30.647 -25.387 15.778) 42.810 16.310 ( 14.306 -6.282 2.360) 15.802 ======================= Grid point 86 (45/140) ======================= q-point: ( 0.56 -0.06 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.384 ( 2.946 29.521 0.000) 29.668 2.432 ( -6.319 5.288 2.998) 8.768 2.744 ( -4.897 1.119 -3.490) 6.116 2.819 ( 2.313 -0.946 -0.435) 2.536 3.123 ( -1.986 -2.560 1.198) 3.454 3.325 ( -5.925 10.769 -0.589) 12.306 3.493 ( 8.591 11.381 0.572) 14.271 5.428 ( -2.427 5.281 1.918) 6.120 5.705 ( -3.851 -1.219 -1.121) 4.192 11.008 ( -11.985 -13.093 0.376) 17.754 11.301 ( 15.977 -14.015 1.877) 21.336 12.337 ( -25.289 -35.415 -0.453) 43.519 12.855 ( 26.837 -36.210 0.254) 45.072 16.172 ( -10.270 27.368 -5.645) 29.772 16.331 ( 5.867 24.930 1.957) 25.686 ======================= Grid point 87 (46/140) ======================= q-point: ( 0.56 -0.06 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.977 ( 3.699 21.984 -0.749) 22.305 2.378 ( -10.768 9.116 6.289) 15.447 2.665 ( -10.780 6.246 -2.135) 12.640 2.819 ( -0.014 -1.456 -1.673) 2.218 2.961 ( -7.384 -3.686 2.083) 8.512 3.432 ( -4.070 9.143 -2.405) 10.292 3.895 ( 9.767 8.506 3.903) 13.527 5.386 ( -11.868 4.756 2.843) 13.098 5.644 ( -4.191 4.503 -4.346) 7.532 10.525 ( -6.244 -16.471 1.273) 17.661 11.313 ( 17.243 -19.152 3.280) 25.978 11.338 ( -11.939 -22.167 0.703) 25.188 12.700 ( 28.589 -34.316 -0.001) 44.664 16.457 ( -13.603 24.348 -7.980) 29.009 16.800 ( -1.525 17.737 -0.816) 17.821 ======================= Grid point 88 (47/140) ======================= q-point: ( 0.56 -0.06 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.219 ( -10.394 10.394 2.094) 14.847 2.492 ( -5.593 5.593 2.004) 8.160 2.620 ( -12.475 12.475 0.686) 17.655 2.659 ( -3.558 3.558 1.797) 5.343 2.862 ( -0.714 0.714 0.256) 1.041 3.487 ( -5.713 5.713 -3.796) 8.926 4.102 ( 3.079 -3.079 7.302) 8.501 5.283 ( -11.655 11.655 -1.478) 16.548 5.659 ( -5.262 5.262 -3.587) 8.261 10.256 ( 6.626 -6.626 0.899) 9.414 10.995 ( 3.671 -3.671 1.746) 5.477 11.309 ( 20.709 -20.709 4.036) 29.564 12.642 ( 31.224 -31.224 -0.015) 44.157 16.567 ( -18.759 18.759 -8.787) 27.947 16.961 ( -9.501 9.501 -1.742) 13.549 ======================= Grid point 92 (48/140) ======================= q-point: ( 0.32 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.630 ( -0.000 -16.947 1.643) 17.027 2.023 ( 0.000 18.773 4.175) 19.232 2.733 ( 0.000 13.864 -0.790) 13.887 2.873 ( -0.000 -4.163 -2.999) 5.131 3.032 ( -0.000 -6.424 -2.299) 6.823 3.200 ( -0.000 8.060 -4.579) 9.270 3.320 ( -0.000 -7.354 0.332) 7.362 5.103 ( 0.000 8.303 9.143) 12.350 5.606 ( 0.000 10.768 -2.868) 11.144 11.020 ( 0.000 9.974 1.161) 10.042 11.837 ( -0.000 -16.763 4.824) 17.443 12.814 ( 0.000 26.840 0.536) 26.846 14.335 ( -0.000 -22.269 0.035) 22.269 15.279 ( -0.000 13.185 -8.841) 15.875 15.724 ( -0.000 -7.927 -0.333) 7.934 ======================= Grid point 93 (49/140) ======================= q-point: ( 0.32 -0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.769 ( 31.246 -4.832 0.390) 31.620 2.336 ( 0.553 11.435 0.530) 11.460 2.800 ( -0.450 -1.274 -1.784) 2.238 2.842 ( -1.434 -5.098 0.759) 5.350 3.070 ( 6.624 7.290 0.049) 9.850 3.229 ( 4.887 -5.234 -1.603) 7.338 3.306 ( 3.355 -1.382 -1.160) 3.809 5.253 ( 3.068 4.503 5.800) 7.958 5.776 ( -0.791 5.011 -2.846) 5.817 11.205 ( -7.003 15.062 -0.059) 16.611 11.463 ( -6.820 -14.027 2.086) 15.736 13.014 ( -29.425 26.410 -0.137) 39.539 13.523 ( -29.889 -25.787 0.154) 39.476 15.760 ( 23.594 8.037 -4.824) 25.388 15.796 ( 23.627 -11.862 1.635) 26.488 ======================= Grid point 94 (50/140) ======================= q-point: (-0.68 -0.07 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.382 ( 29.193 3.005 0.141) 29.348 2.494 ( 5.213 -0.705 -2.577) 5.858 2.686 ( 2.316 -9.110 1.556) 9.528 2.794 ( -0.877 0.331 1.873) 2.094 3.171 ( -3.171 -1.283 -2.903) 4.486 3.316 ( 10.902 -6.432 0.515) 12.668 3.498 ( 11.747 9.389 -0.006) 15.038 5.402 ( 6.283 0.800 3.041) 7.026 5.732 ( -2.803 -5.623 -2.575) 6.790 11.016 ( -12.774 -10.503 -0.312) 16.541 11.333 ( -14.795 18.701 -1.163) 23.875 12.328 ( -35.052 -25.557 0.386) 43.381 12.860 ( -36.410 26.727 -0.160) 45.166 16.070 ( 28.143 -13.825 3.923) 31.599 16.368 ( 24.643 2.700 -1.453) 24.833 ======================= Grid point 95 (51/140) ======================= q-point: (-0.68 -0.07 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.966 ( 21.506 4.001 0.357) 21.878 2.508 ( 7.136 -8.929 -6.095) 12.954 2.623 ( 9.275 -9.115 1.683) 13.113 2.768 ( -0.958 -1.487 3.178) 3.638 3.008 ( -3.083 -7.665 -2.151) 8.537 3.400 ( 8.437 -5.066 0.909) 9.882 3.952 ( 10.205 12.148 -1.792) 15.966 5.442 ( 1.291 -12.493 -2.559) 12.817 5.558 ( 5.432 -4.853 3.789) 8.211 10.547 ( -17.192 -5.861 -0.873) 18.185 11.346 ( -20.264 -13.038 -0.449) 24.100 11.377 ( -20.967 21.102 -2.292) 29.836 12.700 ( -34.560 28.753 0.001) 44.957 16.311 ( 25.489 -16.292 5.668) 30.778 16.786 ( 18.058 -3.570 0.535) 18.415 ======================= Grid point 96 (52/140) ======================= q-point: (-0.68 -0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.259 ( 7.292 -7.292 -1.715) 10.454 2.528 ( 6.095 -6.095 -1.359) 8.726 2.633 ( 13.239 -13.239 -0.518) 18.730 2.684 ( 1.116 -1.116 -0.486) 1.651 2.868 ( 4.660 -4.660 -0.390) 6.602 3.434 ( 5.614 -5.614 1.531) 8.085 4.225 ( -4.413 4.413 -4.428) 7.652 5.256 ( 11.247 -11.247 1.061) 15.941 5.591 ( 6.222 -6.222 2.714) 9.209 10.272 ( -6.986 6.986 -0.568) 9.896 11.027 ( -2.924 2.924 -1.299) 4.334 11.382 ( -23.035 23.035 -2.810) 32.697 12.642 ( -31.439 31.439 0.011) 44.461 16.406 ( 20.537 -20.537 6.292) 29.717 16.929 ( 10.559 -10.559 1.201) 14.981 ======================= Grid point 102 (53/140) ======================= q-point: ( 0.32 -0.07 -0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.380 ( -15.861 8.921 10.570) 21.045 1.730 ( -8.120 19.725 2.640) 21.494 2.063 ( -4.240 6.464 -0.844) 7.776 2.511 ( -18.856 -4.783 0.838) 19.472 2.989 ( 3.334 -2.522 0.190) 4.185 3.263 ( -5.304 8.318 -14.068) 17.183 3.895 ( 5.106 9.413 8.344) 13.576 4.600 ( -18.215 5.725 1.822) 19.181 5.435 ( -2.388 3.006 -2.541) 4.604 10.683 ( 2.552 -9.089 1.756) 9.602 11.250 ( -8.834 -13.118 -0.689) 15.830 12.286 ( 19.231 -14.667 11.326) 26.707 14.336 ( 21.714 -25.669 0.135) 33.621 15.397 ( -22.801 28.372 -10.860) 37.984 16.349 ( -7.136 15.237 -1.336) 16.878 ======================= Grid point 105 (54/140) ======================= q-point: ( 0.08 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.655 ( 0.000 20.122 0.000) 20.122 0.941 ( 0.000 15.220 0.000) 15.220 1.779 ( 0.000 40.597 0.000) 40.597 2.060 ( 0.000 1.511 0.000) 1.511 3.094 ( -0.000 -2.693 -0.000) 2.693 3.166 ( 0.000 3.742 0.000) 3.742 3.621 ( -0.000 -2.949 -0.000) 2.949 4.099 ( 0.000 17.349 0.000) 17.349 5.494 ( -0.000 -5.521 -0.000) 5.521 10.916 ( -0.000 -4.049 -0.000) 4.049 11.473 ( 0.000 15.211 0.000) 15.211 12.782 ( -0.000 -16.612 -0.000) 16.612 14.277 ( 0.000 20.348 0.000) 20.348 15.314 ( -0.000 -10.037 -0.000) 10.037 15.708 ( 0.000 6.802 0.000) 6.802 ======================= Grid point 106 (55/140) ======================= q-point: ( 0.08 -0.08 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.120 ( 4.217 21.802 0.000) 22.206 1.287 ( 18.973 -0.092 0.000) 18.973 2.084 ( -5.563 14.051 0.000) 15.112 2.545 ( 1.490 23.831 0.000) 23.878 3.018 ( -1.433 -3.186 -0.000) 3.493 3.304 ( 7.150 2.418 0.000) 7.548 3.623 ( 6.613 -4.490 -0.000) 7.993 4.473 ( 2.851 17.389 0.000) 17.621 5.423 ( 1.088 -0.521 -0.000) 1.206 10.806 ( -4.868 -1.787 -0.000) 5.186 11.601 ( -19.103 18.502 0.000) 26.594 12.366 ( -7.186 -17.278 -0.000) 18.713 14.809 ( -21.439 -16.505 -0.000) 27.056 14.979 ( 24.418 21.041 0.000) 32.233 16.031 ( 16.744 4.571 0.000) 17.357 ======================= Grid point 107 (56/140) ======================= q-point: ( 0.08 -0.08 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.651 ( 26.054 -8.054 0.000) 27.270 1.660 ( 7.755 20.619 0.000) 22.029 2.361 ( -0.482 18.817 0.000) 18.823 2.832 ( -6.474 13.571 0.000) 15.036 2.923 ( -1.703 -3.094 -0.000) 3.532 3.465 ( 7.738 -2.261 0.000) 8.062 3.674 ( 7.588 -4.982 -0.000) 9.077 4.890 ( 7.435 14.356 0.000) 16.167 5.550 ( 4.534 6.362 0.000) 7.813 10.660 ( -10.553 2.461 -0.000) 10.836 11.508 ( -24.107 16.243 0.000) 29.069 11.836 ( -12.687 -16.463 -0.000) 20.784 13.880 ( -30.767 -24.310 -0.000) 39.212 15.895 ( 27.812 16.626 0.000) 32.402 16.456 ( 18.928 1.760 0.000) 19.009 ======================= Grid point 108 (57/140) ======================= q-point: ( 0.08 -0.08 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.006 ( 23.652 -5.838 0.000) 24.362 2.224 ( 11.259 17.022 0.000) 20.409 2.710 ( 1.326 12.663 0.000) 12.732 2.835 ( -1.276 -2.630 -0.000) 2.923 2.932 ( -4.784 9.730 0.000) 10.842 3.567 ( 8.380 -1.450 0.000) 8.505 3.719 ( 6.348 -4.546 -0.000) 7.808 5.316 ( 10.742 10.073 0.000) 14.726 5.749 ( 3.133 3.927 0.000) 5.023 10.491 ( -15.570 6.899 0.000) 17.030 11.224 ( -17.094 -15.409 -0.000) 23.014 11.322 ( -24.116 13.824 0.000) 27.797 12.700 ( -33.969 -28.369 -0.000) 44.258 16.663 ( 22.692 9.939 0.000) 24.773 16.822 ( 17.310 -1.274 0.000) 17.357 ======================= Grid point 109 (58/140) ======================= q-point: ( 0.08 -0.08 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.332 ( 16.910 -2.345 0.000) 17.072 2.666 ( 2.519 4.275 0.000) 4.962 2.845 ( -0.554 2.040 0.000) 2.114 2.861 ( 10.561 5.178 0.000) 11.762 3.059 ( -0.155 6.352 0.000) 6.354 3.726 ( 3.579 -5.412 -0.000) 6.488 3.774 ( 9.025 4.179 0.000) 9.946 5.682 ( 10.757 4.790 0.000) 11.775 5.795 ( 0.742 -2.760 -0.000) 2.858 10.341 ( -16.517 10.501 0.000) 19.573 10.590 ( -17.369 -12.964 -0.000) 21.674 11.124 ( -23.688 14.484 0.000) 27.765 11.548 ( -28.252 -22.173 -0.000) 35.914 17.080 ( 14.131 -4.129 0.000) 14.722 17.171 ( 15.689 3.295 0.000) 16.031 ======================= Grid point 110 (59/140) ======================= q-point: ( 0.08 -0.08 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.547 ( 7.341 -1.105 0.000) 7.424 2.665 ( -1.021 -0.070 -0.000) 1.023 2.840 ( 1.769 -2.713 -0.000) 3.238 3.136 ( 1.510 0.254 0.000) 1.531 3.251 ( 14.584 1.668 0.000) 14.679 3.631 ( -0.882 -6.304 -0.000) 6.366 4.004 ( 3.435 4.132 0.000) 5.373 5.723 ( 2.406 -5.675 -0.000) 6.164 5.899 ( 7.235 -1.393 0.000) 7.368 10.116 ( -8.237 -6.315 -0.000) 10.379 10.264 ( -14.379 12.530 0.000) 19.072 10.851 ( -14.356 -3.867 -0.000) 14.868 10.987 ( -22.385 18.461 0.000) 29.016 17.213 ( 10.476 -7.077 -0.000) 12.642 17.417 ( 9.009 -2.852 0.000) 9.450 ======================= Grid point 118 (60/140) ======================= q-point: (-0.16 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.639 ( -0.000 -20.933 -9.779) 23.105 0.701 ( -0.000 -12.423 -21.755) 25.052 1.072 ( -0.000 -32.963 -17.592) 37.363 2.046 ( 0.000 1.759 2.812) 3.317 2.520 ( 0.000 -23.440 22.124) 32.232 3.437 ( 0.000 14.466 -3.385) 14.857 3.659 ( 0.000 1.434 0.542) 1.533 3.899 ( -0.000 -10.504 -4.884) 11.584 5.546 ( 0.000 4.392 4.036) 5.965 10.995 ( 0.000 2.883 -0.361) 2.905 11.258 ( -0.000 -7.922 -1.385) 8.042 12.198 ( 0.000 -55.721 30.594) 63.567 14.975 ( -0.000 58.632 -35.110) 68.341 15.464 ( 0.000 5.081 0.032) 5.081 15.686 ( -0.000 2.660 -11.788) 12.084 ======================= Grid point 122 (61/140) ======================= q-point: (-0.16 -0.09 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.910 ( 15.074 12.757 -3.513) 20.058 2.159 ( -5.124 21.204 -2.324) 21.938 2.405 ( 16.002 6.426 0.343) 17.247 2.702 ( 13.875 -6.662 -0.622) 15.404 2.887 ( -2.424 -1.808 0.155) 3.028 3.477 ( 2.030 6.772 7.664) 10.426 3.919 ( -5.258 4.222 -8.559) 10.896 5.084 ( 14.383 10.002 -0.412) 17.524 5.621 ( 5.553 5.428 2.769) 8.244 10.436 ( -0.208 -12.614 -1.182) 12.671 11.134 ( 5.703 -13.197 -0.264) 14.379 11.595 ( -18.255 -17.663 -4.828) 25.856 13.263 ( -28.377 -31.667 -0.107) 42.522 16.323 ( 17.383 23.782 7.447) 30.384 16.768 ( 5.281 14.208 1.689) 15.252 ======================= Grid point 123 (62/140) ======================= q-point: (-0.16 -0.09 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.379 ( 0.035 16.031 1.680) 16.119 2.496 ( 8.839 10.602 -2.312) 13.995 2.752 ( 6.368 0.073 -0.717) 6.409 2.831 ( 3.095 3.057 -0.802) 4.423 2.889 ( 9.574 1.093 -1.385) 9.735 3.655 ( 2.946 6.535 3.957) 8.188 3.890 ( -3.972 2.600 -5.533) 7.291 5.531 ( 9.777 10.391 0.800) 14.290 5.787 ( 1.839 3.063 1.735) 3.972 10.208 ( 3.044 -12.457 -0.516) 12.833 10.888 ( -16.435 -18.357 -1.333) 24.675 10.957 ( 4.048 -14.208 -1.416) 14.841 12.051 ( -28.487 -31.374 0.225) 42.378 16.995 ( 10.317 16.559 4.748) 20.080 17.101 ( 2.545 11.477 0.189) 11.758 ======================= Grid point 124 (63/140) ======================= q-point: (-0.16 -0.09 0.55) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.600 ( -1.507 8.740 -2.478) 9.209 2.669 ( 0.252 -0.246 0.064) 0.358 2.826 ( 3.172 0.354 1.575) 3.560 3.089 ( 4.620 6.966 -0.458) 8.372 3.131 ( 7.451 8.613 -0.978) 11.431 3.733 ( -3.448 -1.291 1.965) 4.174 3.944 ( 2.191 5.663 -1.512) 6.257 5.821 ( -2.097 1.534 -1.201) 2.862 5.852 ( 4.249 7.424 2.003) 8.785 10.084 ( 6.012 -9.180 -0.533) 10.987 10.288 ( -11.260 -12.577 0.357) 16.885 10.758 ( 5.734 -14.633 -1.466) 15.785 11.042 ( -16.839 -21.768 0.888) 27.535 17.313 ( -0.639 7.918 -1.660) 8.115 17.387 ( 3.571 9.439 2.791) 10.471 ======================= Grid point 125 (64/140) ======================= q-point: ( 0.84 -0.09 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.649 ( -1.074 1.074 -1.409) 2.072 2.682 ( -0.593 0.593 -3.867) 3.956 2.861 ( -1.600 1.600 2.226) 3.174 3.178 ( -1.145 1.145 -2.392) 2.889 3.412 ( -4.069 4.069 5.862) 8.214 3.595 ( 0.715 -0.715 -0.251) 1.042 4.043 ( -0.803 0.803 -0.051) 1.137 5.807 ( -2.446 2.446 -3.202) 4.714 5.971 ( -2.008 2.008 2.485) 3.774 10.036 ( -0.442 0.442 0.825) 1.035 10.060 ( 6.969 -6.969 -0.869) 9.893 10.646 ( 3.840 -3.840 1.331) 5.591 10.659 ( 11.158 -11.158 -1.039) 15.814 17.385 ( -4.172 4.172 -2.454) 6.390 17.515 ( -2.849 2.849 2.056) 4.524 ======================= Grid point 131 (65/140) ======================= q-point: (-0.40 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.000 ( 0.000 14.953 -3.338) 15.322 1.851 ( -0.000 -14.668 -12.434) 19.229 2.412 ( -0.000 -16.143 1.678) 16.230 2.702 ( 0.000 -6.426 14.247) 15.629 2.984 ( -0.000 -5.242 0.778) 5.300 3.027 ( -0.000 -2.788 0.222) 2.797 3.451 ( 0.000 5.385 -0.111) 5.386 5.096 ( -0.000 -16.590 -10.346) 19.552 5.351 ( 0.000 -4.986 4.343) 6.613 10.927 ( -0.000 -3.508 -2.219) 4.151 12.321 ( -0.000 -24.557 -1.131) 24.583 12.417 ( -0.000 25.259 -12.526) 28.195 14.657 ( 0.000 -22.093 17.035) 27.898 14.743 ( 0.000 18.791 -0.120) 18.791 15.795 ( 0.000 2.417 1.769) 2.995 ======================= Grid point 132 (66/140) ======================= q-point: (-0.40 -0.10 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.393 ( 14.520 3.653 -5.538) 15.964 1.613 ( 3.791 -11.993 -16.437) 20.697 2.013 ( -4.160 -13.142 2.676) 14.042 2.537 ( 6.587 -19.750 1.235) 20.856 2.826 ( 1.548 -8.497 12.504) 15.197 3.039 ( -1.401 2.863 0.303) 3.202 3.700 ( 14.366 5.353 -0.589) 15.343 4.683 ( -1.812 -21.770 -6.306) 22.737 5.329 ( 1.085 -0.190 3.901) 4.054 10.863 ( -4.295 1.267 -2.236) 5.005 11.598 ( -21.490 -18.325 0.153) 28.243 12.851 ( -8.028 25.033 -18.659) 32.237 14.522 ( 25.342 -21.064 17.807) 37.456 14.818 ( -20.640 16.086 0.069) 26.168 16.010 ( 15.177 -2.059 1.343) 15.375 ======================= Grid point 133 (67/140) ======================= q-point: (-0.40 -0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.479 ( 6.234 -6.234 -18.271) 20.287 1.515 ( 14.507 -14.507 -4.439) 20.991 2.091 ( 3.304 -3.304 1.055) 4.790 2.209 ( 10.407 -10.407 -5.964) 15.880 2.764 ( 10.881 -10.881 17.016) 22.942 3.055 ( -3.216 3.216 0.738) 4.607 4.117 ( 4.017 -4.017 -6.590) 8.700 4.242 ( 12.735 -12.735 1.527) 18.075 5.345 ( 0.080 -0.080 4.256) 4.257 10.812 ( -5.588 5.588 -2.388) 8.256 11.150 ( -1.212 1.212 0.956) 1.962 13.028 ( -16.707 16.707 -21.092) 31.672 14.615 ( 22.442 -22.442 17.410) 36.200 14.743 ( -19.269 19.269 -0.142) 27.251 16.154 ( 9.356 -9.356 1.058) 13.273 ======================= Grid point 138 (68/140) ======================= q-point: ( 0.60 -0.10 -0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.918 ( 1.717 24.312 -0.297) 24.375 2.559 ( -5.963 6.769 2.727) 9.424 2.779 ( -1.289 1.596 -1.670) 2.645 2.829 ( -0.951 3.224 -0.661) 3.426 3.062 ( -2.703 -2.795 0.927) 3.997 3.534 ( -6.446 9.497 -0.846) 11.509 3.707 ( 8.840 9.668 1.507) 13.187 5.548 ( -4.288 6.640 2.024) 8.159 5.702 ( -1.562 1.334 -2.414) 3.170 10.700 ( -11.173 -17.575 0.511) 20.832 10.974 ( 15.251 -18.560 1.043) 24.045 11.681 ( -21.034 -30.142 0.370) 36.758 12.153 ( 26.301 -34.149 -0.178) 43.103 16.671 ( -8.193 22.684 -4.937) 24.618 16.783 ( 3.232 20.485 1.810) 20.818 ======================= Grid point 139 (69/140) ======================= q-point: ( 0.60 -0.10 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.344 ( -1.267 15.083 -1.515) 15.211 2.558 ( -5.381 8.162 3.541) 10.398 2.755 ( -3.719 -1.494 -0.604) 4.053 2.850 ( -8.186 8.456 0.964) 11.809 2.935 ( -6.766 1.728 2.947) 7.580 3.583 ( -4.425 5.979 -3.131) 8.071 3.998 ( 6.709 2.082 4.799) 8.507 5.512 ( -10.605 7.780 -1.001) 13.191 5.742 ( -2.876 5.011 -2.504) 6.297 10.221 ( -2.907 -12.790 0.663) 13.133 10.922 ( 18.197 -19.801 1.812) 26.953 10.994 ( -3.898 -13.187 2.058) 13.905 12.045 ( 28.841 -31.701 -0.318) 42.858 16.873 ( -12.318 17.706 -6.755) 22.603 17.097 ( -4.299 12.283 -0.211) 13.015 ======================= Grid point 144 (70/140) ======================= q-point: ( 0.36 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.324 ( -0.000 -11.027 0.941) 11.068 2.337 ( 0.000 11.834 -0.240) 11.837 2.807 ( -0.000 -2.130 -1.593) 2.660 2.867 ( -0.000 -9.257 1.452) 9.370 2.982 ( 0.000 11.246 -0.696) 11.267 3.157 ( -0.000 -9.198 0.566) 9.215 3.295 ( -0.000 1.985 -3.489) 4.014 5.223 ( 0.000 4.225 6.157) 7.467 5.784 ( -0.000 5.948 -2.738) 6.548 11.275 ( 0.000 15.550 -0.161) 15.551 11.530 ( -0.000 -14.203 2.299) 14.388 13.346 ( 0.000 26.874 0.290) 26.876 13.868 ( -0.000 -24.872 -0.092) 24.872 15.488 ( -0.000 8.160 -5.444) 9.809 15.514 ( -0.000 -13.064 1.957) 13.210 ======================= Grid point 145 (71/140) ======================= q-point: (-0.64 -0.11 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.784 ( 30.141 6.361 -0.217) 30.806 2.436 ( 1.013 -1.774 -4.147) 4.623 2.663 ( -0.076 -9.344 3.931) 10.138 2.819 ( -1.560 1.244 1.585) 2.548 3.081 ( 10.212 -7.200 -0.002) 12.495 3.228 ( 0.858 3.735 -1.784) 4.227 3.307 ( 5.333 2.901 -0.770) 6.120 5.308 ( 3.165 1.228 3.744) 5.054 5.785 ( -2.155 -4.446 -3.406) 6.000 11.205 ( -6.382 -11.175 0.020) 12.869 11.559 ( -7.886 19.890 -1.705) 21.464 13.004 ( -30.756 -26.536 0.258) 40.622 13.530 ( -29.283 25.651 -0.126) 38.929 15.515 ( 26.006 -16.463 4.675) 31.132 15.884 ( 22.505 4.714 -1.784) 23.063 ======================= Grid point 146 (72/140) ======================= q-point: (-0.64 -0.11 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.492 ( 25.927 7.755 -0.065) 27.062 2.377 ( 5.412 -9.485 -6.539) 12.729 2.495 ( 3.542 -10.792 3.522) 11.892 2.786 ( -0.577 -1.433 3.219) 3.570 3.088 ( -4.421 -7.229 -1.957) 8.697 3.205 ( 10.836 -4.512 0.556) 11.751 3.701 ( 14.115 10.584 -0.645) 17.654 5.380 ( 4.487 -3.294 0.442) 5.584 5.541 ( -2.652 -13.114 -0.906) 13.410 10.846 ( -12.167 -6.465 -1.237) 13.834 11.746 ( -16.420 22.416 -3.624) 28.022 11.857 ( -30.615 -21.054 0.677) 37.162 13.386 ( -34.476 26.368 -0.123) 43.404 15.752 ( 30.692 -18.459 6.612) 36.420 16.389 ( 21.867 -0.459 0.627) 21.881 ======================= Grid point 147 (73/140) ======================= q-point: (-0.64 -0.11 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.036 ( 15.299 1.553 -1.649) 15.465 2.350 ( 10.422 -5.560 -5.330) 12.959 2.385 ( 10.704 -14.078 0.399) 17.690 2.719 ( -3.361 -5.545 1.561) 6.670 2.832 ( -0.641 -7.640 0.919) 7.722 3.296 ( 8.390 -5.996 1.099) 10.371 4.185 ( 9.250 10.927 -3.535) 14.746 5.117 ( 1.850 -19.156 -0.914) 19.267 5.465 ( 6.209 -4.949 3.373) 8.627 10.493 ( -14.357 0.684 -1.043) 14.411 11.150 ( -10.142 -6.341 -0.370) 11.967 11.842 ( -23.018 25.399 -4.759) 34.606 13.268 ( -31.859 28.600 -0.109) 42.813 15.935 ( 27.231 -22.009 7.641) 35.837 16.679 ( 14.749 -7.190 1.734) 16.500 ======================= Grid point 154 (74/140) ======================= q-point: ( 0.36 -0.11 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.609 ( -14.069 14.069 7.666) 21.323 2.066 ( -15.231 15.231 0.848) 21.557 2.256 ( -4.807 4.807 0.441) 6.812 2.449 ( -5.116 5.116 1.010) 7.306 2.938 ( 2.613 -2.613 -0.304) 3.708 3.404 ( -5.494 5.494 -11.142) 13.584 3.983 ( 0.341 -0.341 10.977) 10.988 4.797 ( -13.591 13.591 -0.858) 19.240 5.515 ( -4.940 4.940 -2.637) 7.467 10.510 ( 7.057 -7.057 1.457) 10.085 11.101 ( 2.536 -2.536 -0.212) 3.593 11.958 ( 18.045 -18.045 7.916) 26.718 13.812 ( 27.285 -27.285 0.158) 38.587 15.917 ( -23.747 23.747 -9.128) 34.802 16.609 ( -10.789 10.789 -1.888) 15.375 ======================= Grid point 157 (75/140) ======================= q-point: ( 0.12 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.073 ( -0.000 -1.905 -0.000) 1.905 1.081 ( 0.000 22.769 0.000) 22.769 2.183 ( 0.000 11.093 0.000) 11.093 2.492 ( 0.000 30.838 0.000) 30.838 3.034 ( -0.000 -3.318 -0.000) 3.318 3.229 ( 0.000 2.161 0.000) 2.161 3.549 ( -0.000 -4.390 -0.000) 4.390 4.448 ( 0.000 17.282 0.000) 17.282 5.413 ( -0.000 -1.722 -0.000) 1.722 10.853 ( -0.000 -1.691 -0.000) 1.691 11.834 ( 0.000 21.059 0.000) 21.059 12.438 ( -0.000 -17.687 -0.000) 17.687 14.699 ( 0.000 21.404 0.000) 21.404 15.070 ( -0.000 -14.645 -0.000) 14.645 15.816 ( 0.000 3.614 0.000) 3.614 ======================= Grid point 158 (76/140) ======================= q-point: ( 0.12 -0.12 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.160 ( 21.788 -10.567 -0.000) 24.215 1.561 ( 2.606 22.494 0.000) 22.644 2.409 ( -3.504 17.275 0.000) 17.627 2.934 ( -3.516 14.489 0.000) 14.910 2.952 ( -1.157 -3.464 -0.000) 3.652 3.311 ( 6.942 -1.610 0.000) 7.126 3.522 ( 6.751 -5.785 -0.000) 8.890 4.789 ( 3.055 14.261 0.000) 14.584 5.481 ( 2.418 6.458 0.000) 6.896 10.817 ( -5.275 3.334 0.000) 6.240 12.015 ( -24.145 23.118 0.000) 33.428 12.031 ( -6.780 -16.539 -0.000) 17.874 14.445 ( -25.043 -20.318 -0.000) 32.248 15.359 ( 24.028 17.050 0.000) 29.463 16.068 ( 19.000 -1.069 0.000) 19.030 ======================= Grid point 159 (77/140) ======================= q-point: ( 0.12 -0.12 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.488 ( 28.213 -7.524 0.000) 29.199 2.053 ( 5.866 18.654 0.000) 19.555 2.702 ( -0.549 14.218 0.000) 14.228 2.862 ( -1.300 -3.141 -0.000) 3.399 3.027 ( -4.197 6.365 0.000) 7.625 3.402 ( 7.811 -3.125 -0.000) 8.413 3.564 ( 8.937 -6.030 -0.000) 10.781 5.134 ( 7.386 10.255 0.000) 12.638 5.691 ( 2.597 7.051 0.000) 7.514 10.769 ( -11.876 8.673 0.000) 14.706 11.524 ( -12.859 -15.083 -0.000) 19.820 11.884 ( -31.838 21.604 0.000) 38.476 13.379 ( -34.310 -26.405 -0.000) 43.294 16.164 ( 27.240 10.664 0.000) 29.253 16.429 ( 22.093 -4.480 0.000) 22.543 ======================= Grid point 160 (78/140) ======================= q-point: ( 0.12 -0.12 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.920 ( 24.518 -2.624 0.000) 24.658 2.517 ( 9.658 12.112 0.000) 15.491 2.783 ( -0.279 -2.643 -0.000) 2.658 2.845 ( 0.610 0.585 0.000) 0.845 3.094 ( -3.046 6.212 0.000) 6.919 3.577 ( 10.651 3.606 0.000) 11.245 3.616 ( 7.494 -5.857 -0.000) 9.512 5.469 ( 10.328 5.394 0.000) 11.652 5.786 ( 0.072 -0.718 -0.000) 0.722 10.689 ( -17.633 12.970 0.000) 21.889 10.943 ( -17.407 -12.993 -0.000) 21.721 11.671 ( -31.603 21.324 0.000) 38.125 12.158 ( -33.345 -26.101 -0.000) 42.345 16.738 ( 20.451 -7.125 -0.000) 21.657 16.799 ( 21.878 4.100 0.000) 22.259 ======================= Grid point 161 (79/140) ======================= q-point: ( 0.12 -0.12 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.308 ( 16.597 -0.141 0.000) 16.597 2.691 ( -1.577 -0.148 -0.000) 1.584 2.817 ( 1.287 -4.563 -0.000) 4.741 2.950 ( 15.130 1.421 0.000) 15.197 3.111 ( 0.398 -1.159 -0.000) 1.226 3.607 ( 3.374 -6.084 -0.000) 6.957 3.903 ( 6.980 8.856 0.000) 11.276 5.690 ( 0.615 -7.878 -0.000) 7.902 5.726 ( 9.892 -0.322 0.000) 9.897 10.365 ( -16.370 -9.547 -0.000) 18.950 10.604 ( -19.423 15.974 0.000) 25.149 11.203 ( -21.126 -12.542 -0.000) 24.568 11.506 ( -29.798 23.802 0.000) 38.137 16.943 ( 16.921 -9.703 -0.000) 19.506 17.181 ( 14.900 -2.104 0.000) 15.048 ======================= Grid point 162 (80/140) ======================= q-point: ( 0.12 0.88 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.502 ( 4.658 -4.658 -0.000) 6.588 2.669 ( -0.541 0.541 0.000) 0.766 2.758 ( 4.502 -4.502 -0.000) 6.367 3.097 ( 3.724 -3.724 -0.000) 5.267 3.147 ( 11.400 -11.400 -0.000) 16.122 3.553 ( 1.908 -1.908 -0.000) 2.698 4.083 ( -3.334 3.334 0.000) 4.715 5.596 ( 6.673 -6.673 -0.000) 9.436 5.824 ( 6.022 -6.022 -0.000) 8.516 10.075 ( -2.845 2.845 0.000) 4.024 10.568 ( -18.148 18.148 0.000) 25.665 10.875 ( -5.551 5.551 0.000) 7.850 11.446 ( -27.279 27.279 0.000) 38.579 17.015 ( 12.988 -12.988 -0.000) 18.367 17.307 ( 8.277 -8.277 -0.000) 11.706 ======================= Grid point 171 (81/140) ======================= q-point: (-0.13 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.355 ( -0.000 -0.000 -17.076) 17.076 0.355 ( -0.000 -0.000 -17.076) 17.076 0.797 ( -0.000 -0.000 -38.730) 38.730 2.066 ( 0.000 0.000 2.675) 2.675 2.066 ( 0.000 0.000 2.675) 2.675 3.674 ( 0.000 0.000 0.591) 0.591 3.674 ( 0.000 0.000 0.591) 0.591 3.818 ( 0.000 0.000 5.003) 5.003 5.609 ( 0.000 0.000 2.871) 2.871 11.025 ( -0.000 -0.000 -0.161) 0.161 11.179 ( -0.000 -0.000 -1.431) 1.431 11.179 ( -0.000 -0.000 -1.431) 1.431 15.514 ( 0.000 0.000 0.053) 0.053 15.514 ( 0.000 0.000 0.053) 0.053 16.371 ( -0.000 -0.000 -0.067) 0.067 ======================= Grid point 175 (82/140) ======================= q-point: (-0.13 -0.12 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.181 ( 14.224 14.224 -1.482) 20.170 2.455 ( 4.861 4.861 -1.472) 7.030 2.608 ( 11.899 11.899 -0.461) 16.834 2.624 ( 4.243 4.243 -1.321) 6.145 2.855 ( -1.352 -1.352 -0.465) 1.968 3.586 ( 4.344 4.344 5.719) 8.393 3.944 ( -1.187 -1.187 -7.839) 8.017 5.310 ( 12.064 12.064 1.030) 17.092 5.722 ( 4.483 4.483 2.394) 6.777 10.239 ( -6.235 -6.235 -0.708) 8.846 10.964 ( -4.452 -4.452 -1.165) 6.404 11.235 ( -18.394 -18.394 -2.900) 26.175 12.642 ( -31.009 -31.009 0.010) 43.853 16.726 ( 17.026 17.026 6.155) 24.853 16.993 ( 8.484 8.484 1.245) 12.063 ======================= Grid point 176 (83/140) ======================= q-point: (-0.13 -0.12 0.51) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.612 ( 2.915 2.915 -3.119) 5.169 2.625 ( 5.609 5.609 2.381) 8.282 2.742 ( 2.063 2.063 1.779) 3.418 2.950 ( 8.001 8.001 -2.886) 11.677 2.984 ( 7.060 7.060 -1.979) 10.179 3.747 ( 2.336 2.336 3.980) 5.173 3.916 ( 0.729 0.729 -4.290) 4.412 5.723 ( 8.545 8.545 1.962) 12.243 5.830 ( 1.041 1.041 0.230) 1.490 10.051 ( -3.059 -3.059 -0.432) 4.347 10.551 ( -15.372 -15.372 -0.313) 21.742 10.761 ( -5.476 -5.476 -1.803) 7.952 11.477 ( -26.334 -26.334 0.493) 37.245 17.255 ( 9.833 9.833 3.804) 14.417 17.267 ( 5.351 5.351 -0.581) 7.589 ======================= Grid point 177 (84/140) ======================= q-point: (-0.13 -0.12 0.59) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.661 ( -0.370 -0.370 -0.473) 0.705 2.683 ( 0.807 0.807 -4.890) 5.021 2.858 ( 1.868 1.868 2.512) 3.646 3.166 ( 2.251 2.251 -3.476) 4.713 3.331 ( 9.039 9.039 3.577) 13.274 3.668 ( -4.982 -4.982 2.575) 7.501 4.026 ( 2.566 2.566 -0.754) 3.707 5.835 ( -0.288 -0.288 -2.814) 2.843 5.959 ( 3.155 3.155 2.743) 5.238 9.993 ( -0.285 -0.285 -0.856) 0.946 10.105 ( -6.240 -6.240 0.856) 8.866 10.578 ( -2.973 -2.973 -1.313) 4.405 10.713 ( -10.683 -10.683 1.034) 15.143 17.408 ( 1.807 1.807 -2.056) 3.280 17.511 ( 3.199 3.199 2.438) 5.139 ======================= Grid point 184 (85/140) ======================= q-point: (-0.37 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.224 ( -0.000 6.325 -6.104) 8.790 1.583 ( -0.000 -12.199 -17.841) 21.613 2.102 ( -0.000 -13.848 3.556) 14.297 2.411 ( -0.000 -21.639 5.039) 22.218 2.826 ( 0.000 -10.603 8.623) 13.666 3.061 ( 0.000 4.985 1.156) 5.117 3.543 ( 0.000 3.933 0.246) 3.941 4.702 ( -0.000 -21.558 -7.135) 22.709 5.319 ( 0.000 0.629 3.943) 3.993 10.905 ( -0.000 0.913 -1.974) 2.175 11.872 ( -0.000 -20.633 -1.481) 20.686 12.906 ( -0.000 19.342 -17.479) 26.070 14.237 ( 0.000 -15.558 18.052) 23.831 15.073 ( 0.000 14.573 -0.098) 14.573 15.815 ( 0.000 -0.208 0.718) 0.748 ======================= Grid point 185 (86/140) ======================= q-point: (-0.37 -0.13 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.283 ( 9.061 -15.207 -7.679) 19.295 1.386 ( 3.306 -9.122 -18.660) 21.031 1.896 ( 5.931 -2.176 -3.318) 7.135 2.128 ( 7.311 -18.163 -2.291) 19.712 2.591 ( 4.698 -14.452 15.143) 21.453 3.137 ( -4.625 6.491 2.311) 8.298 3.794 ( 16.426 4.137 -0.138) 16.939 4.254 ( -2.788 -20.994 -3.131) 21.409 5.354 ( -0.669 2.485 4.761) 5.412 10.913 ( -3.641 3.268 -1.701) 5.180 11.303 ( -13.822 -10.942 -0.118) 17.629 13.048 ( 15.238 -14.519 -8.414) 22.667 14.389 ( -0.517 16.698 3.766) 17.125 15.103 ( -16.772 12.564 -0.161) 20.956 15.951 ( 10.703 -3.489 -0.953) 11.297 ======================= Grid point 191 (87/140) ======================= q-point: ( 0.63 -0.13 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.335 ( 0.711 17.866 -0.614) 17.891 2.653 ( -2.590 2.221 0.812) 3.507 2.810 ( -2.238 1.242 -0.179) 2.566 2.944 ( -1.806 7.537 1.182) 7.840 3.052 ( -3.553 2.984 0.893) 4.726 3.673 ( -4.409 4.035 -1.851) 6.257 3.865 ( 5.746 6.574 2.150) 8.992 5.679 ( -5.877 6.466 0.064) 8.738 5.762 ( 0.866 4.439 -1.250) 4.693 10.353 ( -9.872 -16.376 0.471) 19.128 10.599 ( 14.330 -18.489 0.263) 23.394 11.163 ( -13.530 -22.424 1.535) 26.235 11.527 ( 22.989 -29.039 -0.814) 37.046 17.057 ( -6.453 16.331 -4.417) 18.107 17.130 ( 0.990 14.543 1.965) 14.708 ======================= Grid point 192 (88/140) ======================= q-point: ( 0.63 -0.13 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.563 ( -6.494 6.494 -3.151) 9.709 2.684 ( -3.908 3.908 3.478) 6.530 2.713 ( -0.128 0.128 -1.283) 1.295 3.013 ( -5.959 5.959 3.132) 8.990 3.042 ( -8.548 8.548 3.555) 12.601 3.665 ( -2.369 2.369 -4.078) 5.278 3.999 ( 1.207 -1.207 3.715) 4.089 5.672 ( -7.830 7.830 -2.855) 11.435 5.825 ( -3.092 3.092 -0.171) 4.376 10.061 ( 2.978 -2.978 0.555) 4.248 10.558 ( 16.536 -16.536 0.394) 23.389 10.808 ( 5.498 -5.498 2.594) 8.197 11.464 ( 26.725 -26.725 -0.698) 37.801 17.156 ( -11.139 11.139 -5.444) 16.668 17.283 ( -6.563 6.563 0.900) 9.325 ======================= Grid point 197 (89/140) ======================= q-point: (-0.61 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.370 ( 0.000 14.128 -0.823) 14.152 2.431 ( -0.000 -2.811 -5.250) 5.955 2.673 ( 0.000 -7.902 4.900) 9.298 2.849 ( 0.000 4.615 1.824) 4.963 2.949 ( -0.000 -11.612 0.575) 11.627 3.183 ( 0.000 8.846 -0.441) 8.857 3.288 ( -0.000 -2.614 -2.647) 3.721 5.277 ( 0.000 1.373 3.934) 4.166 5.807 ( -0.000 -3.984 -3.673) 5.419 11.268 ( -0.000 -11.503 0.188) 11.504 11.637 ( 0.000 20.350 -1.928) 20.441 13.361 ( -0.000 -26.281 -0.290) 26.282 13.863 ( 0.000 25.304 0.092) 25.304 15.207 ( -0.000 -17.754 5.418) 18.563 15.619 ( -0.000 5.272 -2.105) 5.677 ======================= Grid point 198 (90/140) ======================= q-point: (-0.61 -0.14 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( 23.396 12.994 -0.817) 26.774 2.304 ( 2.107 -9.682 -6.632) 11.924 2.488 ( -2.729 -9.451 5.231) 11.141 2.770 ( 3.089 -6.378 2.583) 7.543 3.009 ( 7.581 -0.548 1.381) 7.725 3.164 ( -2.936 -6.843 -1.940) 7.695 3.447 ( 10.373 7.874 -0.239) 13.025 5.307 ( 2.555 -1.140 2.308) 3.627 5.600 ( -2.609 -13.984 -3.976) 14.771 11.021 ( -5.673 -7.319 -1.087) 9.324 11.998 ( -8.869 24.769 -4.583) 26.706 12.488 ( -30.025 -25.519 0.400) 39.406 14.017 ( -27.645 23.541 -0.104) 36.311 15.148 ( 28.200 -20.767 7.939) 35.910 15.954 ( 20.671 2.472 0.498) 20.824 ======================= Grid point 199 (91/140) ======================= q-point: (-0.61 -0.14 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.665 ( 21.287 9.069 -0.922) 23.157 2.183 ( 5.972 -9.585 -8.912) 14.386 2.240 ( 3.585 -14.347 2.018) 14.925 2.744 ( 1.934 -2.917 6.453) 7.341 2.889 ( -4.391 -12.680 -1.751) 13.532 3.121 ( 8.228 -4.441 0.953) 9.398 3.903 ( 17.132 9.750 -1.154) 19.746 5.155 ( -4.092 -19.988 -4.062) 20.803 5.357 ( 4.507 -4.209 3.607) 7.144 10.765 ( -11.356 -1.778 -1.687) 11.618 11.470 ( -22.957 -16.607 0.692) 28.343 12.262 ( -18.753 28.626 -6.829) 34.896 13.889 ( -30.741 24.393 -0.149) 39.244 15.338 ( 32.769 -23.655 9.137) 41.435 16.352 ( 18.169 -3.181 1.762) 18.529 ======================= Grid point 200 (92/140) ======================= q-point: (-0.61 -0.14 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.984 ( 5.991 -5.991 -7.283) 11.172 2.104 ( 13.259 -13.259 -0.638) 18.761 2.282 ( 6.105 -6.105 -0.593) 8.654 2.557 ( 4.494 -4.494 -3.841) 7.426 2.757 ( 2.771 -2.771 7.413) 8.385 3.159 ( 7.442 -7.442 0.998) 10.571 4.331 ( -0.227 0.227 -4.904) 4.914 4.753 ( 13.830 -13.830 0.877) 19.578 5.369 ( 4.535 -4.535 3.055) 7.104 10.581 ( -8.053 8.053 -1.288) 11.461 11.094 ( -0.851 0.851 0.049) 1.205 12.365 ( -27.015 27.015 -7.961) 39.025 13.820 ( -27.319 27.319 -0.157) 38.636 15.437 ( 28.552 -28.552 9.594) 41.503 16.504 ( 10.577 -10.577 2.134) 15.110 ======================= Grid point 210 (93/140) ======================= q-point: ( 0.15 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.913 ( -0.000 -12.870 -0.000) 12.870 1.539 ( 0.000 23.227 0.000) 23.227 2.454 ( 0.000 14.995 0.000) 14.995 2.965 ( -0.000 -3.629 -0.000) 3.629 2.966 ( 0.000 16.568 0.000) 16.568 3.235 ( -0.000 -1.476 -0.000) 1.476 3.448 ( -0.000 -5.863 -0.000) 5.863 4.760 ( 0.000 14.028 0.000) 14.028 5.457 ( 0.000 6.366 0.000) 6.366 10.869 ( 0.000 3.668 0.000) 3.668 12.098 ( -0.000 -16.635 -0.000) 16.635 12.292 ( 0.000 25.041 0.000) 25.041 14.740 ( -0.000 -18.766 -0.000) 18.766 15.088 ( 0.000 17.395 0.000) 17.395 15.834 ( -0.000 -2.103 -0.000) 2.103 ======================= Grid point 211 (94/140) ======================= q-point: ( 0.15 -0.15 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.933 ( 26.259 -11.248 -0.000) 28.566 1.987 ( 1.256 20.185 0.000) 20.224 2.724 ( -1.381 13.875 0.000) 13.943 2.884 ( -0.863 -3.446 -0.000) 3.553 3.070 ( 0.197 -1.575 -0.000) 1.587 3.289 ( 2.900 1.411 0.000) 3.225 3.395 ( 7.251 -7.043 -0.000) 10.108 5.028 ( 3.420 9.998 0.000) 10.566 5.651 ( 1.360 9.637 0.000) 9.732 10.947 ( -6.088 9.935 0.000) 11.652 11.719 ( -6.720 -15.044 -0.000) 16.477 12.499 ( -27.480 25.670 0.000) 37.604 14.011 ( -27.899 -23.598 -0.000) 36.540 15.640 ( 23.547 11.344 0.000) 26.137 15.984 ( 21.313 -7.417 -0.000) 22.567 ======================= Grid point 212 (95/140) ======================= q-point: ( 0.15 -0.15 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.380 ( 29.894 -2.993 0.000) 30.043 2.371 ( 4.635 12.797 0.000) 13.610 2.802 ( -1.159 -2.751 -0.000) 2.985 2.829 ( 0.720 -2.685 -0.000) 2.780 3.146 ( -0.697 6.927 0.000) 6.962 3.381 ( 7.759 1.622 0.000) 7.927 3.438 ( 10.128 -6.714 -0.000) 12.151 5.292 ( 7.382 5.736 0.000) 9.348 5.793 ( -0.721 2.451 0.000) 2.555 11.001 ( -13.471 14.754 0.000) 19.979 11.246 ( -12.883 -12.925 -0.000) 18.249 12.347 ( -35.865 25.081 0.000) 43.765 12.848 ( -35.930 -27.085 -0.000) 44.995 16.282 ( 25.313 -10.298 -0.000) 27.327 16.319 ( 26.211 5.330 0.000) 26.747 ======================= Grid point 213 (96/140) ======================= q-point: ( 0.15 -0.15 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.906 ( 23.883 1.189 0.000) 23.913 2.676 ( 10.338 2.936 0.000) 10.746 2.731 ( -0.899 -2.116 -0.000) 2.299 2.766 ( 3.878 -7.434 -0.000) 8.385 3.137 ( -2.909 -1.986 -0.000) 3.523 3.497 ( 7.739 -5.893 -0.000) 9.727 3.727 ( 10.730 10.906 0.000) 15.299 5.529 ( 9.601 0.735 0.000) 9.630 5.705 ( -2.090 -7.660 -0.000) 7.940 10.715 ( -17.667 -9.992 -0.000) 20.297 10.997 ( -19.548 18.143 0.000) 26.670 11.690 ( -28.552 -20.799 -0.000) 35.325 12.148 ( -34.919 26.571 0.000) 43.879 16.545 ( 23.413 -12.397 -0.000) 26.492 16.832 ( 20.472 -0.652 0.000) 20.482 ======================= Grid point 214 (97/140) ======================= q-point: (-0.85 -0.15 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.317 ( 14.151 0.485 0.000) 14.160 2.686 ( -1.048 -0.208 -0.000) 1.069 2.687 ( 3.474 -7.866 -0.000) 8.599 2.875 ( 14.607 -8.877 -0.000) 17.092 3.025 ( 2.390 -7.005 -0.000) 7.401 3.505 ( 3.769 -4.183 -0.000) 5.631 4.102 ( 2.331 10.513 0.000) 10.768 5.489 ( 3.383 -12.151 -0.000) 12.613 5.676 ( 8.539 -4.502 -0.000) 9.653 10.237 ( -13.251 -2.771 -0.000) 13.537 10.967 ( -21.800 20.720 0.000) 30.076 11.048 ( -11.742 -3.634 -0.000) 12.291 12.037 ( -32.163 29.342 0.000) 43.536 16.698 ( 19.330 -15.243 -0.000) 24.617 17.093 ( 13.413 -6.791 -0.000) 15.034 ======================= Grid point 238 (98/140) ======================= q-point: (-0.33 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.178 ( -0.000 -11.376 -9.933) 15.102 1.355 ( -0.000 -12.557 -18.038) 21.979 1.933 ( -0.000 -23.919 -9.623) 25.782 1.941 ( 0.000 -1.854 5.797) 6.086 2.559 ( 0.000 -16.257 12.129) 20.283 3.200 ( 0.000 8.899 3.134) 9.434 3.607 ( 0.000 2.605 0.551) 2.663 4.283 ( -0.000 -20.236 -3.374) 20.515 5.362 ( 0.000 3.575 4.919) 6.081 10.947 ( -0.000 2.984 -1.242) 3.232 11.519 ( -0.000 -14.896 -1.765) 15.000 12.778 ( -0.000 -34.320 3.031) 34.453 14.438 ( 0.000 37.295 -5.829) 37.747 15.315 ( 0.000 9.933 -0.026) 9.933 15.806 ( -0.000 0.190 -2.540) 2.547 ======================= Grid point 239 (99/140) ======================= q-point: (-0.33 -0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.971 ( 12.289 -12.289 -9.763) 19.934 1.188 ( 12.669 -12.669 -14.008) 22.743 1.702 ( 10.283 -10.283 -23.689) 27.797 2.008 ( 1.082 -1.082 3.448) 3.772 2.311 ( 11.529 -11.529 14.683) 21.942 3.285 ( -8.266 8.266 3.410) 12.177 3.821 ( 7.928 -7.928 1.226) 11.279 3.923 ( 5.439 -5.439 -0.578) 7.713 5.415 ( -3.338 3.338 4.863) 6.777 10.976 ( -2.719 2.719 -1.040) 3.983 11.196 ( -0.963 0.963 -0.843) 1.601 12.411 ( 40.587 -40.587 7.385) 57.872 14.988 ( -31.640 31.640 -10.322) 45.921 15.319 ( -9.810 9.810 0.009) 13.874 15.901 ( 0.344 -0.344 -5.281) 5.303 ======================= Grid point 245 (100/140) ======================= q-point: ( 0.67 -0.17 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.620 ( -0.787 10.436 -1.614) 10.590 2.673 ( 0.724 1.111 0.699) 1.499 2.806 ( -3.587 -1.125 0.207) 3.765 3.105 ( -2.722 8.340 1.084) 8.840 3.168 ( -3.454 6.939 2.567) 8.165 3.686 ( -0.183 -2.357 -2.456) 3.409 3.976 ( 0.764 4.592 1.447) 4.875 5.800 ( -4.773 5.595 -2.903) 7.907 5.853 ( 0.556 4.048 1.776) 4.455 10.098 ( -6.109 -8.784 0.715) 10.723 10.279 ( 11.762 -13.360 -0.548) 17.808 10.797 ( -4.971 -14.516 2.103) 15.487 11.019 ( 17.522 -22.019 -1.252) 28.168 17.315 ( -5.005 9.874 -3.954) 11.755 17.356 ( -0.825 8.388 2.368) 8.755 ======================= Grid point 251 (101/140) ======================= q-point: (-0.57 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.710 ( 0.000 18.414 -1.494) 18.474 2.285 ( -0.000 -9.829 -6.399) 11.728 2.554 ( 0.000 -4.952 6.832) 8.438 2.693 ( -0.000 -14.428 0.775) 14.448 2.940 ( 0.000 3.452 2.316) 4.157 3.195 ( -0.000 -6.798 -1.957) 7.074 3.337 ( 0.000 6.796 -0.299) 6.802 5.282 ( 0.000 -0.701 2.699) 2.789 5.627 ( -0.000 -13.939 -4.785) 14.737 11.076 ( -0.000 -7.754 -0.957) 7.813 12.087 ( 0.000 25.446 -4.946) 25.923 12.841 ( -0.000 -26.160 -0.536) 26.165 14.336 ( 0.000 22.498 -0.035) 22.498 14.815 ( 0.000 -22.014 9.183) 23.853 15.705 ( 0.000 3.515 0.379) 3.536 ======================= Grid point 252 (102/140) ======================= q-point: (-0.57 -0.18 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.259 ( 17.864 13.803 -1.692) 22.639 2.108 ( 1.957 -9.771 -9.964) 14.092 2.252 ( -4.695 -14.192 3.458) 15.343 2.626 ( 9.560 -8.020 7.282) 14.448 2.959 ( -1.753 -9.260 -1.171) 9.497 3.023 ( 1.070 -2.909 1.104) 3.291 3.590 ( 12.900 6.556 -0.187) 14.471 5.231 ( -2.886 -16.735 -5.154) 17.747 5.292 ( 1.948 -6.187 3.034) 7.161 10.920 ( -4.794 -2.833 -1.605) 5.795 12.003 ( -27.648 -22.843 0.216) 35.865 12.554 ( -10.310 31.349 -8.587) 34.100 14.451 ( -24.674 20.100 -0.136) 31.826 14.693 ( 29.990 -25.283 11.224) 40.799 15.984 ( 17.970 0.655 1.523) 18.046 ======================= Grid point 253 (103/140) ======================= q-point: (-0.57 -0.18 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.801 ( 13.704 2.304 -5.519) 14.952 1.908 ( 5.876 -15.115 -2.268) 16.375 2.087 ( 8.343 -1.731 -5.448) 10.113 2.601 ( -5.180 -15.161 -2.763) 16.258 2.653 ( 8.490 -7.735 10.689) 15.690 3.040 ( 3.628 -2.975 0.866) 4.771 4.079 ( 20.302 7.952 -1.413) 21.849 4.705 ( -4.232 -24.638 -2.165) 25.093 5.294 ( 2.955 -2.386 2.969) 4.821 10.773 ( -9.537 2.513 -1.764) 10.019 11.213 ( -12.608 -9.001 0.743) 15.509 12.873 ( -23.272 32.699 -11.929) 41.870 14.343 ( -25.550 21.622 -0.174) 33.471 14.815 ( 33.893 -29.273 12.265) 46.433 16.264 ( 13.562 -5.700 1.859) 14.829 ======================= Grid point 264 (104/140) ======================= q-point: ( 0.19 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.612 ( -0.000 -16.656 -0.000) 16.656 1.980 ( 0.000 20.960 0.000) 20.960 2.742 ( 0.000 13.770 0.000) 13.770 2.893 ( -0.000 -3.603 -0.000) 3.603 3.054 ( -0.000 -7.212 -0.000) 7.212 3.270 ( 0.000 5.560 0.000) 5.560 3.317 ( -0.000 -7.482 -0.000) 7.482 4.995 ( 0.000 9.811 0.000) 9.811 5.638 ( 0.000 10.628 0.000) 10.628 11.007 ( 0.000 10.433 0.000) 10.433 11.785 ( -0.000 -15.075 -0.000) 15.075 12.808 ( 0.000 26.982 0.000) 26.982 14.334 ( -0.000 -22.221 -0.000) 22.221 15.373 ( 0.000 11.462 0.000) 11.462 15.727 ( -0.000 -8.717 -0.000) 8.717 ======================= Grid point 265 (105/140) ======================= q-point: ( 0.19 -0.19 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.764 ( 31.424 -4.527 0.000) 31.749 2.332 ( -0.199 13.988 0.000) 13.989 2.822 ( -0.732 -2.557 -0.000) 2.659 2.827 ( -0.596 -7.476 -0.000) 7.500 3.071 ( 6.464 8.071 0.000) 10.340 3.244 ( 8.469 -8.217 -0.000) 11.800 3.327 ( -0.790 0.877 0.000) 1.180 5.184 ( 3.597 5.806 0.000) 6.830 5.809 ( -0.742 5.183 0.000) 5.236 11.206 ( -7.104 16.154 0.000) 17.647 11.440 ( -6.596 -13.156 -0.000) 14.717 13.016 ( -29.176 26.425 0.000) 39.364 13.521 ( -30.023 -25.835 -0.000) 39.608 15.778 ( 23.865 -13.339 -0.000) 27.340 15.812 ( 23.110 6.355 0.000) 23.968 ======================= Grid point 266 (106/140) ======================= q-point: ( 0.19 -0.19 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.380 ( 29.047 3.058 0.000) 29.207 2.520 ( 4.555 1.486 0.000) 4.792 2.680 ( 4.379 -10.292 -0.000) 11.185 2.766 ( -1.805 -0.726 -0.000) 1.945 3.209 ( -3.821 -1.639 -0.000) 4.157 3.307 ( 11.141 -6.226 -0.000) 12.763 3.497 ( 11.780 9.662 0.000) 15.235 5.363 ( 6.927 1.615 0.000) 7.113 5.763 ( -3.411 -5.785 -0.000) 6.716 11.019 ( -12.613 -9.966 -0.000) 16.074 11.345 ( -15.129 19.927 0.000) 25.019 12.324 ( -34.890 -25.704 -0.000) 43.336 12.861 ( -36.492 26.696 0.000) 45.214 16.029 ( 28.450 -15.310 -0.000) 32.308 16.383 ( 24.520 1.381 0.000) 24.559 ======================= Grid point 267 (107/140) ======================= q-point: (-0.81 -0.19 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.962 ( 21.392 4.261 0.000) 21.812 2.590 ( 6.159 -9.625 -0.000) 11.427 2.603 ( 11.135 -8.246 -0.000) 13.856 2.718 ( -1.177 -1.102 -0.000) 1.613 3.032 ( -2.878 -8.202 -0.000) 8.692 3.391 ( 7.880 -4.921 -0.000) 9.290 3.970 ( 10.879 13.063 0.000) 17.000 5.481 ( -2.429 -14.968 -0.000) 15.164 5.505 ( 8.308 -2.873 -0.000) 8.790 10.557 ( -17.507 -5.720 -0.000) 18.418 11.350 ( -19.667 -13.562 -0.000) 23.890 11.401 ( -21.489 22.803 0.000) 31.333 12.699 ( -34.660 28.822 0.000) 45.079 16.251 ( 25.956 -17.439 -0.000) 31.270 16.780 ( 18.194 -4.427 0.000) 18.724 ======================= Grid point 269 (108/140) ======================= q-point: ( 0.19 0.81 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.279 ( 6.177 -6.177 -0.000) 8.735 2.543 ( 6.212 -6.212 -0.000) 8.785 2.639 ( 13.635 -13.635 -0.000) 19.283 2.685 ( -0.098 0.098 0.000) 0.138 2.874 ( 6.611 -6.611 -0.000) 9.349 3.419 ( 5.192 -5.192 -0.000) 7.343 4.271 ( -4.907 4.907 0.000) 6.939 5.245 ( 11.078 -11.078 -0.000) 15.667 5.562 ( 6.690 -6.690 -0.000) 9.461 10.278 ( -7.124 7.124 0.000) 10.075 11.041 ( -2.625 2.625 0.000) 3.713 11.412 ( -24.003 24.003 0.000) 33.946 12.642 ( -31.528 31.528 0.000) 44.587 16.339 ( 21.292 -21.292 -0.000) 30.112 16.917 ( 11.005 -11.005 -0.000) 15.563 ======================= Grid point 293 (109/140) ======================= q-point: (-0.29 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.872 ( -0.000 -16.148 -12.282) 20.288 0.993 ( -0.000 -23.373 -10.430) 25.595 1.613 ( -0.000 -7.497 -30.649) 31.552 1.964 ( 0.000 2.248 5.126) 5.598 2.209 ( 0.000 -17.798 10.590) 20.710 3.410 ( 0.000 12.239 4.810) 13.150 3.646 ( 0.000 1.309 0.747) 1.507 3.926 ( -0.000 -15.594 1.398) 15.656 5.456 ( 0.000 5.720 4.485) 7.268 11.004 ( 0.000 2.373 -0.530) 2.431 11.293 ( -0.000 -7.803 -1.950) 8.043 11.854 ( -0.000 -51.352 8.288) 52.017 15.285 ( 0.000 32.652 -4.908) 33.018 15.463 ( 0.000 5.030 0.045) 5.030 15.940 ( -0.000 20.990 -9.660) 23.106 ======================= Grid point 300 (110/140) ======================= q-point: ( 0.71 -0.21 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.665 ( -0.015 0.015 -0.229) 0.230 2.781 ( -2.125 2.125 -4.875) 5.727 2.790 ( -1.365 1.365 4.760) 5.137 3.247 ( -4.919 4.919 -4.186) 8.119 3.273 ( -3.001 3.001 6.788) 8.005 3.616 ( 3.284 -3.284 -1.995) 5.055 4.040 ( -1.717 1.717 0.453) 2.470 5.886 ( -2.845 2.845 -4.161) 5.788 5.905 ( -0.977 0.977 3.721) 3.969 10.015 ( -0.066 0.066 1.188) 1.191 10.083 ( 6.610 -6.610 -1.219) 9.427 10.612 ( 3.395 -3.395 1.871) 5.153 10.686 ( 10.920 -10.920 -1.466) 15.512 17.448 ( -3.665 3.665 -3.395) 6.195 17.462 ( -2.355 2.355 2.843) 4.379 ======================= Grid point 306 (111/140) ======================= q-point: (-0.53 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.060 ( 0.000 16.576 -2.340) 16.740 2.092 ( -0.000 -9.351 -10.324) 13.929 2.380 ( -0.000 -17.158 1.248) 17.203 2.445 ( 0.000 -6.787 10.158) 12.217 2.968 ( 0.000 -2.438 0.851) 2.582 3.029 ( -0.000 -7.804 -0.132) 7.805 3.453 ( 0.000 5.060 -0.073) 5.060 5.253 ( -0.000 -5.748 -0.895) 5.817 5.282 ( -0.000 -16.761 -1.732) 16.850 10.966 ( -0.000 -3.331 -1.465) 3.639 12.341 ( -0.000 -24.217 -0.799) 24.230 12.654 ( 0.000 32.181 -9.647) 33.596 14.336 ( 0.000 -26.593 13.098) 29.644 14.745 ( 0.000 18.808 -0.085) 18.808 15.761 ( 0.000 2.233 1.402) 2.637 ======================= Grid point 307 (112/140) ======================= q-point: (-0.53 -0.22 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.498 ( 14.156 9.120 -4.442) 17.415 1.867 ( -1.433 -15.839 -4.217) 16.453 2.016 ( 0.221 -7.411 -6.802) 10.062 2.432 ( 11.841 -11.829 8.943) 18.976 2.702 ( -3.925 -15.231 -0.134) 15.729 3.013 ( -0.072 1.006 2.229) 2.447 3.704 ( 15.519 5.021 0.034) 16.311 4.786 ( -3.115 -24.635 -3.647) 25.097 5.253 ( 1.231 -0.653 3.115) 3.413 10.904 ( -3.829 0.897 -1.544) 4.225 11.594 ( -23.214 -18.143 0.168) 29.464 13.217 ( -9.417 31.747 -16.347) 36.930 14.162 ( 28.279 -24.337 16.419) 40.762 14.818 ( -21.218 16.546 -0.032) 26.907 15.981 ( 14.316 -0.813 1.246) 14.393 ======================= Grid point 308 (113/140) ======================= q-point: (-0.53 -0.22 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.597 ( 12.362 -12.362 -3.260) 17.784 1.807 ( 3.971 -3.971 -13.768) 14.869 2.069 ( 4.499 -4.499 0.995) 6.439 2.360 ( 5.793 -5.793 -7.828) 11.331 2.446 ( 12.152 -12.152 13.992) 22.161 3.023 ( -1.071 1.071 2.311) 2.763 4.212 ( 6.055 -6.055 -2.951) 9.058 4.214 ( 12.785 -12.785 1.092) 18.114 5.265 ( 0.562 -0.562 3.194) 3.291 10.856 ( -5.315 5.315 -1.687) 7.703 11.133 ( -1.550 1.550 0.675) 2.294 13.447 ( -17.024 17.024 -19.547) 31.012 14.251 ( 20.626 -20.626 17.868) 34.207 14.745 ( -19.198 19.198 -0.100) 27.151 16.130 ( 7.880 -7.880 1.127) 11.200 ======================= Grid point 319 (114/140) ======================= q-point: ( 0.23 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.314 ( -0.000 -10.310 -0.000) 10.310 2.343 ( 0.000 15.083 0.000) 15.083 2.829 ( -0.000 -2.497 -0.000) 2.497 2.842 ( -0.000 -12.827 -0.000) 12.827 2.989 ( 0.000 11.297 0.000) 11.297 3.151 ( -0.000 -9.397 -0.000) 9.397 3.341 ( 0.000 1.207 0.000) 1.207 5.148 ( 0.000 5.792 0.000) 5.792 5.817 ( 0.000 6.235 0.000) 6.235 11.277 ( 0.000 16.689 0.000) 16.689 11.505 ( -0.000 -13.293 -0.000) 13.293 13.343 ( 0.000 26.997 0.000) 26.997 13.869 ( -0.000 -24.782 -0.000) 24.782 15.493 ( -0.000 -14.849 -0.000) 14.849 15.546 ( 0.000 6.442 0.000) 6.442 ======================= Grid point 320 (115/140) ======================= q-point: ( 0.23 -0.23 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.787 ( 29.863 6.695 0.000) 30.604 2.496 ( -1.530 1.742 0.000) 2.319 2.609 ( 2.597 -12.136 -0.000) 12.410 2.799 ( -1.664 0.108 -0.000) 1.667 3.081 ( 10.910 -7.689 -0.000) 13.347 3.248 ( 2.708 5.885 0.000) 6.478 3.319 ( 2.852 0.517 0.000) 2.898 5.261 ( 3.412 2.168 0.000) 4.043 5.825 ( -2.439 -4.006 -0.000) 4.690 11.205 ( -6.206 -10.511 -0.000) 12.206 11.577 ( -8.118 21.292 0.000) 22.787 13.002 ( -31.059 -26.616 -0.000) 40.903 13.532 ( -29.166 25.641 0.000) 38.835 15.465 ( 26.522 -18.237 -0.000) 32.187 15.903 ( 22.276 3.208 0.000) 22.506 ======================= Grid point 321 (116/140) ======================= q-point: (-0.77 -0.23 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.493 ( 25.614 7.979 0.000) 26.828 2.442 ( 4.596 -8.361 -0.000) 9.541 2.470 ( 5.501 -10.349 -0.000) 11.720 2.743 ( -0.968 -2.462 -0.000) 2.646 3.111 ( -4.419 -7.786 -0.000) 8.953 3.201 ( 10.959 -4.614 -0.000) 11.891 3.707 ( 14.532 10.900 0.000) 18.166 5.362 ( 5.952 -1.469 0.000) 6.131 5.561 ( -4.882 -14.604 -0.000) 15.399 10.859 ( -12.184 -6.084 -0.000) 13.618 11.786 ( -16.910 24.930 0.000) 30.124 11.848 ( -30.508 -22.177 -0.000) 37.717 13.388 ( -34.505 26.368 0.000) 43.426 15.682 ( 31.271 -19.878 -0.000) 37.054 16.382 ( 21.844 -1.361 0.000) 21.886 ======================= Grid point 323 (117/140) ======================= q-point: (-0.77 -0.23 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.053 ( 16.098 3.948 0.000) 16.575 2.381 ( 11.524 -13.478 -0.000) 17.733 2.414 ( 7.164 -7.649 -0.000) 10.480 2.688 ( 0.118 -1.836 -0.000) 1.840 2.829 ( -2.124 -11.702 -0.000) 11.893 3.287 ( 8.211 -6.028 -0.000) 10.186 4.221 ( 10.649 11.840 0.000) 15.925 5.128 ( -0.052 -20.297 -0.000) 20.297 5.428 ( 6.504 -4.635 -0.000) 7.987 10.504 ( -14.746 0.754 -0.000) 14.765 11.154 ( -9.455 -6.429 -0.000) 11.434 11.893 ( -24.147 26.915 0.000) 36.160 13.269 ( -31.900 28.646 0.000) 42.874 15.853 ( 27.977 -23.049 -0.000) 36.249 16.661 ( 14.892 -7.628 -0.000) 16.732 ======================= Grid point 349 (118/140) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.681 ( -0.000 -0.000 -14.845) 14.845 0.681 ( -0.000 -0.000 -14.845) 14.845 1.555 ( -0.000 -0.000 -35.784) 35.784 1.990 ( 0.000 0.000 4.736) 4.736 1.990 ( 0.000 0.000 4.736) 4.736 3.659 ( 0.000 0.000 0.814) 0.814 3.659 ( 0.000 0.000 0.814) 0.814 3.660 ( 0.000 0.000 10.743) 10.743 5.535 ( 0.000 0.000 4.060) 4.060 11.029 ( -0.000 -0.000 -0.228) 0.228 11.216 ( -0.000 -0.000 -2.014) 2.014 11.216 ( -0.000 -0.000 -2.014) 2.014 15.512 ( 0.000 0.000 0.074) 0.074 15.512 ( 0.000 0.000 0.074) 0.074 16.373 ( -0.000 -0.000 -0.094) 0.094 ======================= Grid point 362 (119/140) ======================= q-point: (-0.49 -0.26 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.342 ( -0.000 11.063 -4.929) 12.111 1.904 ( -0.000 -10.886 -12.614) 16.662 2.029 ( -0.000 -17.585 3.265) 17.885 2.281 ( 0.000 -8.967 6.688) 11.186 2.742 ( -0.000 -15.321 0.171) 15.321 3.018 ( 0.000 2.365 3.080) 3.884 3.538 ( 0.000 3.620 0.172) 3.624 4.817 ( -0.000 -24.706 -4.067) 25.039 5.242 ( 0.000 -0.045 3.243) 3.244 10.940 ( -0.000 0.403 -1.337) 1.396 11.899 ( -0.000 -20.335 -1.044) 20.362 13.247 ( -0.000 12.009 -15.816) 19.859 13.875 ( 0.000 -4.481 16.941) 17.524 15.074 ( 0.000 14.522 -0.069) 14.522 15.796 ( 0.000 1.558 0.879) 1.789 ======================= Grid point 363 (120/140) ======================= q-point: (-0.49 -0.26 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.433 ( 4.327 -15.886 -6.450) 17.683 1.669 ( 7.963 -5.831 -9.314) 13.571 1.925 ( 8.381 -1.396 0.338) 8.503 2.209 ( 7.231 -8.687 0.870) 11.336 2.385 ( -2.560 -15.773 -0.387) 15.984 3.065 ( -2.709 4.278 4.597) 6.839 3.787 ( 17.433 3.307 0.527) 17.751 4.296 ( -2.848 -24.222 -1.120) 24.415 5.266 ( -0.453 2.097 3.414) 4.033 10.943 ( -2.843 2.661 -1.134) 4.056 11.306 ( -15.423 -10.460 -0.124) 18.636 13.150 ( 33.073 -36.706 -2.191) 49.457 14.351 ( -16.929 40.244 0.380) 43.662 15.106 ( -16.866 12.540 -0.089) 21.017 15.960 ( 8.868 -0.917 -0.079) 8.916 ======================= Grid point 375 (121/140) ======================= q-point: ( 0.27 -0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.378 ( 0.000 14.712 0.000) 14.712 2.528 ( 0.000 2.614 0.000) 2.614 2.583 ( -0.000 -12.781 -0.000) 12.781 2.827 ( 0.000 3.141 0.000) 3.141 2.943 ( -0.000 -11.745 -0.000) 11.745 3.187 ( 0.000 8.829 0.000) 8.829 3.321 ( -0.000 -3.150 -0.000) 3.150 5.228 ( 0.000 2.350 0.000) 2.350 5.850 ( -0.000 -3.331 -0.000) 3.331 11.266 ( -0.000 -10.802 -0.000) 10.802 11.658 ( 0.000 21.810 0.000) 21.810 13.364 ( -0.000 -26.158 -0.000) 26.158 13.862 ( 0.000 25.393 0.000) 25.393 15.149 ( -0.000 -19.797 -0.000) 19.797 15.642 ( 0.000 3.618 0.000) 3.618 ======================= Grid point 376 (122/140) ======================= q-point: (-0.73 -0.27 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.995 ( 22.912 13.344 0.000) 26.515 2.387 ( 2.803 -9.865 -0.000) 10.256 2.425 ( -2.472 -7.846 -0.000) 8.226 2.739 ( 2.034 -7.592 -0.000) 7.860 2.994 ( 8.588 -0.887 0.000) 8.634 3.187 ( -2.970 -7.316 -0.000) 7.896 3.449 ( 10.366 7.887 0.000) 13.025 5.275 ( 2.913 -0.573 0.000) 2.969 5.647 ( -3.383 -13.778 -0.000) 14.187 11.032 ( -5.541 -6.862 -0.000) 8.820 12.048 ( -9.239 26.727 0.000) 28.278 12.483 ( -30.587 -25.694 -0.000) 39.947 14.019 ( -27.603 23.539 0.000) 36.276 15.063 ( 29.091 -22.532 -0.000) 36.796 15.948 ( 20.577 1.542 0.000) 20.635 ======================= Grid point 378 (123/140) ======================= q-point: (-0.73 -0.27 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.675 ( 21.120 9.997 0.000) 23.367 2.215 ( 4.761 -14.169 -0.000) 14.948 2.291 ( 4.665 -7.411 -0.000) 8.757 2.664 ( 3.027 -5.544 -0.000) 6.317 2.910 ( -4.957 -12.323 -0.000) 13.283 3.112 ( 8.629 -4.618 -0.000) 9.787 3.914 ( 18.000 9.929 0.000) 20.557 5.199 ( -5.413 -21.633 -0.000) 22.300 5.316 ( 4.628 -2.878 -0.000) 5.449 10.783 ( -11.510 -1.656 -0.000) 11.628 11.462 ( -22.705 -16.664 -0.000) 28.163 12.335 ( -19.853 30.866 0.000) 36.700 13.891 ( -30.750 24.419 0.000) 39.266 15.240 ( 33.722 -25.108 -0.000) 42.042 16.333 ( 18.087 -3.517 0.000) 18.426 ======================= Grid point 380 (124/140) ======================= q-point: ( 0.27 0.73 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.064 ( 4.002 -4.002 -0.000) 5.660 2.111 ( 12.860 -12.860 -0.000) 18.187 2.289 ( 6.384 -6.384 -0.000) 9.028 2.634 ( 5.326 -5.326 -0.000) 7.532 2.638 ( 3.706 -3.706 -0.000) 5.241 3.151 ( 7.355 -7.355 -0.000) 10.401 4.382 ( 0.040 -0.040 -0.000) 0.056 4.743 ( 13.875 -13.875 -0.000) 19.622 5.336 ( 4.417 -4.417 -0.000) 6.246 10.594 ( -8.276 8.276 0.000) 11.703 11.094 ( -0.485 0.485 0.000) 0.687 12.450 ( -29.024 29.024 0.000) 41.046 13.822 ( -27.326 27.326 0.000) 38.645 15.334 ( 29.778 -29.778 -0.000) 42.113 16.481 ( 10.598 -10.598 -0.000) 14.988 ======================= Grid point 419 (125/140) ======================= q-point: (-0.45 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.392 ( -0.000 -9.573 -10.806) 14.436 1.601 ( -0.000 -20.113 -6.898) 21.263 1.798 ( 0.000 -1.888 8.201) 8.415 2.153 ( -0.000 -3.458 -7.275) 8.055 2.415 ( -0.000 -16.780 -0.703) 16.795 3.101 ( 0.000 6.139 6.239) 8.753 3.597 ( 0.000 2.371 0.381) 2.402 4.324 ( -0.000 -24.576 -0.940) 24.594 5.273 ( 0.000 3.457 3.443) 4.878 10.970 ( -0.000 2.251 -0.843) 2.403 11.551 ( -0.000 -14.676 -1.244) 14.728 12.707 ( -0.000 -45.958 3.195) 46.069 14.537 ( 0.000 48.775 -3.552) 48.904 15.315 ( 0.000 9.859 -0.018) 9.859 15.841 ( 0.000 4.077 -1.033) 4.206 ======================= Grid point 420 (126/140) ======================= q-point: (-0.45 -0.30 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.152 ( 9.554 -9.554 -7.237) 15.327 1.413 ( 16.702 -16.702 -9.124) 25.321 1.935 ( 2.305 -2.305 3.393) 4.705 2.047 ( 6.520 -6.520 8.363) 12.449 2.209 ( 0.925 -0.925 -20.534) 20.576 3.171 ( -5.940 5.940 7.657) 11.366 3.799 ( 7.642 -7.642 0.870) 10.843 3.904 ( 8.714 -8.714 1.583) 12.424 5.330 ( -3.808 3.808 3.202) 6.265 10.993 ( -2.034 2.034 -0.600) 2.939 11.213 ( -1.919 1.919 -0.729) 2.810 12.314 ( 42.348 -42.348 2.724) 59.951 15.114 ( -28.358 28.358 -3.257) 40.237 15.318 ( -9.753 9.753 0.007) 13.793 15.978 ( -3.870 3.870 -2.303) 5.938 ======================= Grid point 432 (127/140) ======================= q-point: (-0.69 -0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.726 ( 0.000 18.728 0.000) 18.728 2.359 ( -0.000 -9.410 -0.000) 9.410 2.481 ( -0.000 -5.847 -0.000) 5.847 2.685 ( -0.000 -14.565 -0.000) 14.565 2.911 ( 0.000 3.767 0.000) 3.767 3.218 ( -0.000 -7.298 -0.000) 7.298 3.340 ( 0.000 6.690 0.000) 6.690 5.246 ( -0.000 -0.275 -0.000) 0.275 5.682 ( -0.000 -13.474 -0.000) 13.474 11.086 ( -0.000 -7.289 -0.000) 7.289 12.140 ( 0.000 27.441 0.000) 27.441 12.847 ( -0.000 -26.019 -0.000) 26.019 14.337 ( 0.000 22.546 0.000) 22.546 14.717 ( -0.000 -24.091 -0.000) 24.091 15.701 ( 0.000 2.524 0.000) 2.524 ======================= Grid point 434 (128/140) ======================= q-point: (-0.69 -0.31 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.277 ( 17.337 14.531 0.000) 22.621 2.204 ( -3.548 -14.407 -0.000) 14.838 2.234 ( 1.336 -5.368 -0.000) 5.531 2.543 ( 9.112 -11.628 -0.000) 14.773 2.987 ( 3.599 -0.497 0.000) 3.633 2.996 ( -3.327 -11.935 -0.000) 12.390 3.591 ( 13.063 6.480 0.000) 14.582 5.248 ( 2.258 -1.788 -0.000) 2.880 5.295 ( -3.721 -21.418 -0.000) 21.739 10.937 ( -4.654 -2.718 -0.000) 5.390 12.000 ( -28.336 -22.930 -0.000) 36.452 12.647 ( -11.238 34.564 0.000) 36.345 14.453 ( -24.864 20.395 0.000) 32.159 14.571 ( 31.665 -27.730 -0.000) 42.091 15.968 ( 17.842 0.455 0.000) 17.848 ======================= Grid point 436 (129/140) ======================= q-point: (-0.69 -0.31 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.865 ( 15.572 8.675 0.000) 17.825 1.911 ( 6.570 -15.760 -0.000) 17.074 2.179 ( 2.722 -4.522 -0.000) 5.278 2.513 ( 9.482 -10.198 -0.000) 13.925 2.644 ( -4.018 -13.646 -0.000) 14.226 3.027 ( 4.454 -3.459 -0.000) 5.639 4.092 ( 21.676 7.959 0.000) 23.091 4.728 ( -5.474 -25.556 -0.000) 26.136 5.262 ( 2.988 -2.375 -0.000) 3.817 10.792 ( -9.681 2.502 -0.000) 9.999 11.205 ( -12.416 -8.998 -0.000) 15.334 13.004 ( -25.969 36.663 0.000) 44.928 14.346 ( -25.666 21.649 0.000) 33.577 14.679 ( 36.220 -32.075 -0.000) 48.381 16.244 ( 13.292 -5.513 -0.000) 14.390 ======================= Grid point 477 (130/140) ======================= q-point: (-0.41 -0.34 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.102 ( -0.000 -14.664 -9.560) 17.505 1.174 ( -0.000 -20.420 -7.153) 21.637 1.851 ( 0.000 3.555 5.467) 6.522 2.028 ( 0.000 -11.487 4.730) 12.423 2.215 ( -0.000 -0.830 -24.445) 24.459 3.252 ( 0.000 8.690 10.523) 13.647 3.632 ( 0.000 1.189 0.515) 1.295 3.881 ( -0.000 -19.244 2.202) 19.370 5.377 ( 0.000 6.483 2.980) 7.135 11.014 ( 0.000 1.869 -0.354) 1.902 11.329 ( -0.000 -7.687 -1.373) 7.808 11.758 ( -0.000 -44.499 2.339) 44.561 15.335 ( 0.000 23.445 -1.048) 23.468 15.462 ( 0.000 4.979 0.032) 4.979 16.063 ( 0.000 21.132 -3.314) 21.391 ======================= Grid point 490 (131/140) ======================= q-point: (-0.65 -0.35 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.085 ( 0.000 17.298 0.000) 17.298 2.224 ( -0.000 -4.129 -0.000) 4.129 2.318 ( -0.000 -10.702 -0.000) 10.702 2.367 ( -0.000 -17.640 -0.000) 17.640 2.956 ( 0.000 1.039 0.000) 1.039 3.031 ( -0.000 -11.755 -0.000) 11.755 3.454 ( 0.000 4.928 0.000) 4.928 5.226 ( -0.000 -1.434 -0.000) 1.434 5.333 ( -0.000 -21.389 -0.000) 21.389 10.982 ( -0.000 -3.236 -0.000) 3.236 12.350 ( -0.000 -24.077 -0.000) 24.077 12.761 ( 0.000 36.080 0.000) 36.080 14.191 ( -0.000 -29.589 -0.000) 29.589 14.746 ( 0.000 18.815 0.000) 18.815 15.746 ( 0.000 2.096 0.000) 2.096 ======================= Grid point 492 (132/140) ======================= q-point: (-0.65 -0.35 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.549 ( 13.942 12.694 0.000) 18.855 1.874 ( -2.918 -18.448 -0.000) 18.677 2.174 ( -1.259 -1.194 -0.000) 1.735 2.277 ( 13.503 -15.700 -0.000) 20.708 2.725 ( -3.384 -15.010 -0.000) 15.387 2.978 ( 0.992 -0.001 0.000) 0.992 3.703 ( 15.755 4.828 0.000) 16.478 4.824 ( -3.571 -25.798 -0.000) 26.044 5.219 ( 1.377 -0.810 -0.000) 1.597 10.920 ( -3.612 0.745 -0.000) 3.688 11.592 ( -23.931 -18.041 -0.000) 29.969 13.424 ( -15.484 44.153 0.000) 46.789 13.952 ( 34.864 -35.407 -0.000) 49.691 14.819 ( -21.281 16.604 0.000) 26.992 15.968 ( 13.992 -0.372 0.000) 13.997 ======================= Grid point 494 (133/140) ======================= q-point: ( 0.35 0.65 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.633 ( 11.357 -11.357 -0.000) 16.061 1.991 ( 0.190 -0.190 -0.000) 0.268 2.058 ( 5.140 -5.140 -0.000) 7.269 2.254 ( 15.742 -15.742 -0.000) 22.263 2.458 ( 3.156 -3.156 -0.000) 4.464 2.990 ( 0.419 -0.419 -0.000) 0.592 4.202 ( 12.808 -12.808 -0.000) 18.113 4.242 ( 6.953 -6.953 -0.000) 9.833 5.230 ( 0.722 -0.722 -0.000) 1.021 10.874 ( -5.187 5.187 0.000) 7.336 11.126 ( -1.705 1.705 0.000) 2.412 13.744 ( -36.608 36.608 0.000) 51.772 13.970 ( 39.534 -39.534 -0.000) 55.909 14.746 ( -19.169 19.169 0.000) 27.110 16.117 ( 7.338 -7.338 -0.000) 10.377 ======================= Grid point 536 (134/140) ======================= q-point: (-0.38 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.938 ( -0.000 -0.000 -9.860) 9.860 0.938 ( -0.000 -0.000 -9.860) 9.860 1.889 ( 0.000 0.000 4.661) 4.661 1.889 ( 0.000 0.000 4.661) 4.661 2.226 ( -0.000 -0.000 -29.585) 29.585 3.383 ( 0.000 0.000 16.156) 16.156 3.644 ( 0.000 0.000 0.560) 0.560 3.644 ( 0.000 0.000 0.560) 0.560 5.461 ( 0.000 0.000 2.843) 2.843 11.034 ( -0.000 -0.000 -0.161) 0.161 11.252 ( -0.000 -0.000 -1.417) 1.417 11.252 ( -0.000 -0.000 -1.417) 1.417 15.511 ( 0.000 0.000 0.053) 0.053 15.511 ( 0.000 0.000 0.053) 0.053 16.374 ( -0.000 -0.000 -0.066) 0.066 ======================= Grid point 549 (135/140) ======================= q-point: (-0.62 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.397 ( 0.000 14.115 0.000) 14.115 1.992 ( -0.000 -20.256 -0.000) 20.256 2.050 ( -0.000 -16.663 -0.000) 16.663 2.193 ( 0.000 0.516 0.000) 0.516 2.760 ( -0.000 -15.161 -0.000) 15.161 2.971 ( 0.000 0.974 0.000) 0.974 3.536 ( 0.000 3.493 0.000) 3.493 4.860 ( -0.000 -26.063 -0.000) 26.063 5.206 ( -0.000 -0.207 -0.000) 0.207 10.954 ( 0.000 0.208 0.000) 0.208 11.910 ( -0.000 -20.212 -0.000) 20.212 13.528 ( -0.000 -38.294 -0.000) 38.294 13.581 ( 0.000 47.134 0.000) 47.134 15.075 ( 0.000 14.500 0.000) 14.500 15.786 ( 0.000 2.201 0.000) 2.201 ======================= Grid point 551 (136/140) ======================= q-point: (-0.62 -0.38 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.507 ( 0.623 -17.723 -0.000) 17.734 1.767 ( 12.081 9.304 0.000) 15.249 1.922 ( 16.868 -19.856 -0.000) 26.053 2.129 ( -4.660 -6.344 -0.000) 7.872 2.473 ( -2.462 -7.041 -0.000) 7.459 2.998 ( -0.884 2.085 0.000) 2.264 3.781 ( 17.554 2.958 0.000) 17.802 4.306 ( -2.642 -25.787 -0.000) 25.922 5.230 ( -0.415 2.102 0.000) 2.142 10.955 ( -2.520 2.381 0.000) 3.467 11.307 ( -16.052 -10.206 -0.000) 19.022 13.167 ( 39.240 -43.803 -0.000) 58.809 14.351 ( -22.434 47.629 0.000) 52.648 15.106 ( -16.896 12.536 0.000) 21.039 15.960 ( 8.177 0.017 0.000) 8.177 ======================= Grid point 609 (137/140) ======================= q-point: (-0.58 -0.42 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.582 ( -0.000 -20.725 -0.000) 20.725 1.635 ( 0.000 9.888 0.000) 9.888 1.668 ( -0.000 -21.443 -0.000) 21.443 2.182 ( -0.000 -5.358 -0.000) 5.358 2.504 ( -0.000 -6.634 -0.000) 6.634 3.009 ( 0.000 3.049 0.000) 3.049 3.593 ( 0.000 2.277 0.000) 2.277 4.332 ( -0.000 -26.602 -0.000) 26.602 5.236 ( 0.000 3.615 0.000) 3.615 10.979 ( 0.000 1.955 0.000) 1.955 11.564 ( -0.000 -14.585 -0.000) 14.585 12.672 ( -0.000 -47.864 -0.000) 47.864 14.574 ( 0.000 50.509 0.000) 50.509 15.316 ( 0.000 9.828 0.000) 9.828 15.851 ( 0.000 5.459 0.000) 5.459 ======================= Grid point 611 (138/140) ======================= q-point: ( 0.42 0.58 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.231 ( 8.418 -8.418 -0.000) 11.905 1.526 ( 19.062 -19.062 -0.000) 26.958 1.895 ( 2.986 -2.986 -0.000) 4.223 1.931 ( 3.462 -3.462 -0.000) 4.896 2.479 ( -4.375 4.375 0.000) 6.187 3.051 ( -2.702 2.702 0.000) 3.821 3.789 ( 7.519 -7.519 -0.000) 10.633 3.885 ( 9.838 -9.838 -0.000) 13.913 5.296 ( -4.014 4.014 0.000) 5.676 10.999 ( -1.777 1.777 0.000) 2.513 11.221 ( -2.287 2.287 0.000) 3.234 12.288 ( 42.214 -42.214 -0.000) 59.699 15.145 ( -26.859 26.859 0.000) 37.985 15.318 ( -9.730 9.730 0.000) 13.760 16.000 ( -5.028 5.028 0.000) 7.111 ======================= Grid point 670 (139/140) ======================= q-point: (-0.54 -0.46 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.212 ( -0.000 -15.341 -0.000) 15.341 1.254 ( -0.000 -18.528 -0.000) 18.528 1.783 ( 0.000 5.067 0.000) 5.067 1.966 ( -0.000 -11.926 -0.000) 11.926 2.539 ( 0.000 6.176 0.000) 6.176 3.082 ( 0.000 3.665 0.000) 3.665 3.627 ( 0.000 1.141 0.000) 1.141 3.857 ( -0.000 -19.884 -0.000) 19.884 5.346 ( 0.000 6.715 0.000) 6.715 11.017 ( 0.000 1.667 0.000) 1.667 11.343 ( -0.000 -7.639 -0.000) 7.639 11.737 ( -0.000 -42.077 -0.000) 42.077 15.344 ( 0.000 21.522 0.000) 21.522 15.462 ( 0.000 4.958 0.000) 4.958 16.095 ( 0.000 20.417 0.000) 20.417 ======================= Grid point 732 (140/140) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( 0.000 0.000 0.000) 0.000 1.046 ( 0.000 0.000 0.000) 0.000 1.834 ( 0.000 -0.000 0.000) 0.000 1.834 ( 0.000 0.000 0.000) 0.000 2.623 ( 0.000 0.000 0.000) 0.000 3.124 ( 0.000 0.000 0.000) 0.000 3.638 ( 0.000 0.000 0.000) 0.000 3.638 ( 0.000 0.000 0.000) 0.000 5.431 ( 0.000 0.000 0.000) 0.000 11.035 ( 0.000 0.000 0.000) 0.000 11.268 ( 0.000 0.000 0.000) 0.000 11.268 ( 0.000 0.000 0.000) 0.000 15.511 ( 0.000 0.000 0.000) 0.000 15.511 ( 0.000 -0.000 0.000) 0.000 16.375 ( 0.000 -0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/20280 10.0 96.081 96.081 110.017 0.000 0.000 0.000 3/20280 20.0 31.797 31.797 22.221 0.000 0.000 0.000 3/20280 30.0 18.448 18.448 10.468 0.000 0.000 0.000 3/20280 40.0 14.606 14.606 7.094 0.000 0.000 0.000 3/20280 50.0 12.747 12.747 5.549 0.000 0.000 0.000 3/20280 60.0 11.551 11.551 4.639 0.000 0.000 0.000 3/20280 70.0 10.679 10.679 4.020 0.000 0.000 0.000 3/20280 80.0 10.004 10.004 3.562 0.000 0.000 0.000 3/20280 90.0 9.461 9.461 3.205 0.000 0.000 0.000 3/20280 100.0 9.008 9.008 2.916 0.000 0.000 0.000 3/20280 110.0 8.616 8.616 2.677 0.000 0.000 0.000 3/20280 120.0 8.269 8.269 2.476 0.000 0.000 0.000 3/20280 130.0 7.954 7.954 2.303 0.000 0.000 0.000 3/20280 140.0 7.665 7.665 2.154 0.000 0.000 0.000 3/20280 150.0 7.395 7.395 2.023 0.000 0.000 0.000 3/20280 160.0 7.143 7.143 1.908 0.000 0.000 0.000 3/20280 170.0 6.905 6.905 1.806 0.000 0.000 0.000 3/20280 180.0 6.680 6.680 1.714 0.000 0.000 0.000 3/20280 190.0 6.467 6.467 1.631 0.000 0.000 0.000 3/20280 200.0 6.265 6.265 1.556 0.000 0.000 0.000 3/20280 210.0 6.073 6.073 1.487 0.000 0.000 0.000 3/20280 220.0 5.890 5.890 1.425 0.000 0.000 0.000 3/20280 230.0 5.716 5.716 1.367 0.000 0.000 0.000 3/20280 240.0 5.550 5.550 1.314 0.000 0.000 0.000 3/20280 250.0 5.393 5.393 1.265 0.000 0.000 0.000 3/20280 260.0 5.242 5.242 1.220 0.000 0.000 0.000 3/20280 270.0 5.099 5.099 1.178 0.000 0.000 0.000 3/20280 280.0 4.962 4.962 1.138 0.000 0.000 0.000 3/20280 290.0 4.831 4.831 1.101 0.000 0.000 0.000 3/20280 300.0 4.706 4.706 1.067 0.000 0.000 0.000 3/20280 310.0 4.587 4.587 1.034 0.000 0.000 0.000 3/20280 320.0 4.473 4.473 1.003 0.000 0.000 0.000 3/20280 330.0 4.364 4.364 0.974 0.000 0.000 0.000 3/20280 340.0 4.259 4.259 0.947 0.000 0.000 0.000 3/20280 350.0 4.159 4.159 0.921 0.000 0.000 0.000 3/20280 360.0 4.063 4.063 0.897 0.000 0.000 0.000 3/20280 370.0 3.972 3.972 0.874 0.000 0.000 0.000 3/20280 380.0 3.883 3.883 0.852 0.000 0.000 0.000 3/20280 390.0 3.799 3.799 0.831 0.000 0.000 0.000 3/20280 400.0 3.717 3.717 0.811 0.000 0.000 0.000 3/20280 410.0 3.639 3.639 0.792 0.000 0.000 0.000 3/20280 420.0 3.564 3.564 0.774 0.000 0.000 0.000 3/20280 430.0 3.491 3.491 0.756 0.000 0.000 0.000 3/20280 440.0 3.422 3.422 0.740 0.000 0.000 0.000 3/20280 450.0 3.355 3.355 0.724 0.000 0.000 0.000 3/20280 460.0 3.290 3.290 0.708 0.000 0.000 0.000 3/20280 470.0 3.227 3.227 0.694 0.000 0.000 0.000 3/20280 480.0 3.167 3.167 0.680 0.000 0.000 0.000 3/20280 490.0 3.109 3.109 0.666 0.000 0.000 0.000 3/20280 500.0 3.053 3.053 0.653 0.000 0.000 0.000 3/20280 510.0 2.999 2.999 0.641 0.000 0.000 0.000 3/20280 520.0 2.946 2.946 0.629 0.000 0.000 0.000 3/20280 530.0 2.896 2.896 0.617 0.000 0.000 0.000 3/20280 540.0 2.847 2.847 0.606 0.000 0.000 0.000 3/20280 550.0 2.799 2.799 0.595 0.000 0.000 0.000 3/20280 560.0 2.753 2.753 0.585 0.000 0.000 0.000 3/20280 570.0 2.709 2.709 0.575 0.000 0.000 0.000 3/20280 580.0 2.665 2.665 0.565 0.000 0.000 0.000 3/20280 590.0 2.623 2.623 0.556 0.000 0.000 0.000 3/20280 600.0 2.583 2.583 0.547 0.000 0.000 0.000 3/20280 610.0 2.543 2.543 0.538 0.000 0.000 0.000 3/20280 620.0 2.505 2.505 0.530 0.000 0.000 0.000 3/20280 630.0 2.468 2.468 0.521 0.000 0.000 0.000 3/20280 640.0 2.432 2.432 0.513 0.000 0.000 0.000 3/20280 650.0 2.397 2.397 0.506 0.000 0.000 0.000 3/20280 660.0 2.362 2.362 0.498 0.000 0.000 0.000 3/20280 670.0 2.329 2.329 0.491 0.000 0.000 0.000 3/20280 680.0 2.297 2.297 0.484 0.000 0.000 0.000 3/20280 690.0 2.265 2.265 0.477 0.000 0.000 0.000 3/20280 700.0 2.235 2.235 0.470 0.000 0.000 0.000 3/20280 710.0 2.205 2.205 0.463 0.000 0.000 0.000 3/20280 720.0 2.176 2.176 0.457 0.000 0.000 0.000 3/20280 730.0 2.147 2.147 0.451 0.000 0.000 0.000 3/20280 740.0 2.120 2.120 0.445 0.000 0.000 0.000 3/20280 750.0 2.093 2.093 0.439 0.000 0.000 0.000 3/20280 760.0 2.067 2.067 0.433 0.000 0.000 0.000 3/20280 770.0 2.041 2.041 0.428 0.000 0.000 0.000 3/20280 780.0 2.016 2.016 0.422 0.000 0.000 0.000 3/20280 790.0 1.992 1.992 0.417 0.000 0.000 0.000 3/20280 800.0 1.968 1.968 0.412 0.000 0.000 0.000 3/20280 810.0 1.944 1.944 0.407 0.000 0.000 0.000 3/20280 820.0 1.922 1.922 0.402 0.000 0.000 0.000 3/20280 830.0 1.899 1.899 0.397 0.000 0.000 0.000 3/20280 840.0 1.878 1.878 0.393 0.000 0.000 0.000 3/20280 850.0 1.856 1.856 0.388 0.000 0.000 0.000 3/20280 860.0 1.835 1.835 0.384 0.000 0.000 0.000 3/20280 870.0 1.815 1.815 0.379 0.000 0.000 0.000 3/20280 880.0 1.795 1.795 0.375 0.000 0.000 0.000 3/20280 890.0 1.776 1.776 0.371 0.000 0.000 0.000 3/20280 900.0 1.757 1.757 0.367 0.000 0.000 0.000 3/20280 910.0 1.738 1.738 0.363 0.000 0.000 0.000 3/20280 920.0 1.720 1.720 0.359 0.000 0.000 0.000 3/20280 930.0 1.702 1.702 0.355 0.000 0.000 0.000 3/20280 940.0 1.684 1.684 0.351 0.000 0.000 0.000 3/20280 950.0 1.667 1.667 0.348 0.000 0.000 0.000 3/20280 960.0 1.650 1.650 0.344 0.000 0.000 0.000 3/20280 970.0 1.634 1.634 0.340 0.000 0.000 0.000 3/20280 980.0 1.617 1.617 0.337 0.000 0.000 0.000 3/20280 990.0 1.602 1.602 0.334 0.000 0.000 0.000 3/20280 1000.0 1.586 1.586 0.330 0.000 0.000 0.000 3/20280 Thermal conductivity related properties were written into "kappa-m113104.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 01:47:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|