----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:34:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-43m (217) Number of symmetry operations in supercell: 384 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.736603924999999 2.736603924999999 2.736603924999999 b 2.736603924999999 -2.736603924999999 2.736603924999999 c 2.736603924999999 2.736603924999999 -2.736603924999999 Atomic positions (fractional): *1 F 0.00000000000000 0.64072931374779 0.00000000000000 18.998 2 F 0.35927068625221 0.35927068625221 0.35927068625221 18.998 3 F 0.00000000000000 0.00000000000000 0.64072931374779 18.998 4 F 0.64072931374779 0.00000000000000 0.00000000000000 18.998 *5 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.473207849999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.473207849999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.473207849999999 Atomic positions (fractional): *1 F 0.82036465687390 0.17963534312610 0.82036465687390 18.998 > 1 2 F 0.17963534312610 0.17963534312610 0.17963534312610 18.998 > 2 3 F 0.32036465687389 0.32036465687389 0.67963534312610 18.998 > 3 4 F 0.17963534312610 0.82036465687390 0.82036465687390 18.998 > 4 5 F 0.32036465687389 0.67963534312610 0.32036465687389 18.998 > 1 6 F 0.67963534312610 0.67963534312610 0.67963534312610 18.998 > 2 7 F 0.82036465687390 0.82036465687390 0.17963534312610 18.998 > 3 8 F 0.67963534312610 0.32036465687389 0.32036465687389 18.998 > 4 *9 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 > 5 10 Ge 0.50000000000000 0.50000000000000 0.50000000000000 72.640 > 5 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.946415699999998 0.000000000000000 0.000000000000000 b 0.000000000000000 10.946415699999998 0.000000000000000 c 0.000000000000000 0.000000000000000 10.946415699999998 Atomic positions (fractional): *1 F 0.41018232843695 0.08981767156305 0.41018232843695 18.998 > 1 2 F 0.91018232843695 0.08981767156305 0.41018232843695 18.998 > 1 3 F 0.41018232843695 0.58981767156305 0.41018232843695 18.998 > 1 4 F 0.91018232843695 0.58981767156305 0.41018232843695 18.998 > 1 5 F 0.41018232843695 0.08981767156305 0.91018232843695 18.998 > 1 6 F 0.91018232843695 0.08981767156305 0.91018232843695 18.998 > 1 7 F 0.41018232843695 0.58981767156305 0.91018232843695 18.998 > 1 8 F 0.91018232843695 0.58981767156305 0.91018232843695 18.998 > 1 9 F 0.08981767156305 0.08981767156305 0.08981767156305 18.998 > 2 10 F 0.58981767156305 0.08981767156305 0.08981767156305 18.998 > 2 11 F 0.08981767156305 0.58981767156305 0.08981767156305 18.998 > 2 12 F 0.58981767156305 0.58981767156305 0.08981767156305 18.998 > 2 13 F 0.08981767156305 0.08981767156305 0.58981767156305 18.998 > 2 14 F 0.58981767156305 0.08981767156305 0.58981767156305 18.998 > 2 15 F 0.08981767156305 0.58981767156305 0.58981767156305 18.998 > 2 16 F 0.58981767156305 0.58981767156305 0.58981767156305 18.998 > 2 17 F 0.16018232843695 0.16018232843695 0.33981767156305 18.998 > 3 18 F 0.66018232843695 0.16018232843695 0.33981767156305 18.998 > 3 19 F 0.16018232843695 0.66018232843695 0.33981767156305 18.998 > 3 20 F 0.66018232843695 0.66018232843695 0.33981767156305 18.998 > 3 21 F 0.16018232843695 0.16018232843695 0.83981767156305 18.998 > 3 22 F 0.66018232843695 0.16018232843695 0.83981767156305 18.998 > 3 23 F 0.16018232843695 0.66018232843695 0.83981767156305 18.998 > 3 24 F 0.66018232843695 0.66018232843695 0.83981767156305 18.998 > 3 25 F 0.08981767156305 0.41018232843695 0.41018232843695 18.998 > 4 26 F 0.58981767156305 0.41018232843695 0.41018232843695 18.998 > 4 27 F 0.08981767156305 0.91018232843695 0.41018232843695 18.998 > 4 28 F 0.58981767156305 0.91018232843695 0.41018232843695 18.998 > 4 29 F 0.08981767156305 0.41018232843695 0.91018232843695 18.998 > 4 30 F 0.58981767156305 0.41018232843695 0.91018232843695 18.998 > 4 31 F 0.08981767156305 0.91018232843695 0.91018232843695 18.998 > 4 32 F 0.58981767156305 0.91018232843695 0.91018232843695 18.998 > 4 33 F 0.16018232843695 0.33981767156305 0.16018232843695 18.998 > 1 34 F 0.66018232843695 0.33981767156305 0.16018232843695 18.998 > 1 35 F 0.16018232843695 0.83981767156305 0.16018232843695 18.998 > 1 36 F 0.66018232843695 0.83981767156305 0.16018232843695 18.998 > 1 37 F 0.16018232843695 0.33981767156305 0.66018232843695 18.998 > 1 38 F 0.66018232843695 0.33981767156305 0.66018232843695 18.998 > 1 39 F 0.16018232843695 0.83981767156305 0.66018232843695 18.998 > 1 40 F 0.66018232843695 0.83981767156305 0.66018232843695 18.998 > 1 41 F 0.33981767156305 0.33981767156305 0.33981767156305 18.998 > 2 42 F 0.83981767156305 0.33981767156305 0.33981767156305 18.998 > 2 43 F 0.33981767156305 0.83981767156305 0.33981767156305 18.998 > 2 44 F 0.83981767156305 0.83981767156305 0.33981767156305 18.998 > 2 45 F 0.33981767156305 0.33981767156305 0.83981767156305 18.998 > 2 46 F 0.83981767156305 0.33981767156305 0.83981767156305 18.998 > 2 47 F 0.33981767156305 0.83981767156305 0.83981767156305 18.998 > 2 48 F 0.83981767156305 0.83981767156305 0.83981767156305 18.998 > 2 49 F 0.41018232843695 0.41018232843695 0.08981767156305 18.998 > 3 50 F 0.91018232843695 0.41018232843695 0.08981767156305 18.998 > 3 51 F 0.41018232843695 0.91018232843695 0.08981767156305 18.998 > 3 52 F 0.91018232843695 0.91018232843695 0.08981767156305 18.998 > 3 53 F 0.41018232843695 0.41018232843695 0.58981767156305 18.998 > 3 54 F 0.91018232843695 0.41018232843695 0.58981767156305 18.998 > 3 55 F 0.41018232843695 0.91018232843695 0.58981767156305 18.998 > 3 56 F 0.91018232843695 0.91018232843695 0.58981767156305 18.998 > 3 57 F 0.33981767156305 0.16018232843695 0.16018232843695 18.998 > 4 58 F 0.83981767156305 0.16018232843695 0.16018232843695 18.998 > 4 59 F 0.33981767156305 0.66018232843695 0.16018232843695 18.998 > 4 60 F 0.83981767156305 0.66018232843695 0.16018232843695 18.998 > 4 61 F 0.33981767156305 0.16018232843695 0.66018232843695 18.998 > 4 62 F 0.83981767156305 0.16018232843695 0.66018232843695 18.998 > 4 63 F 0.33981767156305 0.66018232843695 0.66018232843695 18.998 > 4 64 F 0.83981767156305 0.66018232843695 0.66018232843695 18.998 > 4 *65 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 > 5 66 Ge 0.50000000000000 0.00000000000000 0.00000000000000 72.640 > 5 67 Ge 0.00000000000000 0.50000000000000 0.00000000000000 72.640 > 5 68 Ge 0.50000000000000 0.50000000000000 0.00000000000000 72.640 > 5 69 Ge 0.00000000000000 0.00000000000000 0.50000000000000 72.640 > 5 70 Ge 0.50000000000000 0.00000000000000 0.50000000000000 72.640 > 5 71 Ge 0.00000000000000 0.50000000000000 0.50000000000000 72.640 > 5 72 Ge 0.50000000000000 0.50000000000000 0.50000000000000 72.640 > 5 73 Ge 0.25000000000000 0.25000000000000 0.25000000000000 72.640 > 5 74 Ge 0.75000000000000 0.25000000000000 0.25000000000000 72.640 > 5 75 Ge 0.25000000000000 0.75000000000000 0.25000000000000 72.640 > 5 76 Ge 0.75000000000000 0.75000000000000 0.25000000000000 72.640 > 5 77 Ge 0.25000000000000 0.25000000000000 0.75000000000000 72.640 > 5 78 Ge 0.75000000000000 0.25000000000000 0.75000000000000 72.640 > 5 79 Ge 0.25000000000000 0.75000000000000 0.75000000000000 72.640 > 5 80 Ge 0.75000000000000 0.75000000000000 0.75000000000000 72.640 > 5 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 1.8814179 0.0000000 0.0000000 0.0000000 1.8814179 0.0000000 0.0000000 0.0000000 1.8814179 -------------------------- Born effective charges -------------------------- 1 F -0.7529036 0.1975110 -0.1975110 0.1975110 -0.7529036 0.1975110 -0.1975110 0.1975110 -0.7529036 2 F -0.7529036 -0.1975110 -0.1975110 -0.1975110 -0.7529036 -0.1975110 -0.1975110 -0.1975110 -0.7529036 3 F -0.7529036 -0.1975110 0.1975110 -0.1975110 -0.7529036 0.1975110 0.1975110 0.1975110 -0.7529036 4 F -0.7529036 0.1975110 0.1975110 0.1975110 -0.7529036 -0.1975110 0.1975110 -0.1975110 -0.7529036 5 Ge 3.0116144 0.0000000 0.0000000 0.0000000 3.0116144 0.0000000 0.0000000 0.0000000 3.0116144 ---------------------------------------------------------------------------- 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: 240/240 Permutation basis: 2562/2562 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 102 Number of blocks in projector: 102 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 53 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 49 Use standard eigh solver. Tree of FC basis block matrices: - (102, 99), data: False |-- (49, 47), data: True |-- (53, 52), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 80 / 80 - Time: 0.037 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.043 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 240/240 Permutation basis: 2562/2562 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 102 Number of blocks in projector: 102 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 53 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 49 Use standard eigh solver. Tree of FC basis block matrices: - (102, 99), data: False |-- (49, 47), data: True |-- (53, 52), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:34:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:34:38]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-43m (217) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.736603924999999 2.736603924999999 2.736603924999999 b 2.736603924999999 -2.736603924999999 2.736603924999999 c 2.736603924999999 2.736603924999999 -2.736603924999999 Atomic positions (fractional): 1 F 0.00000000000000 0.64072931374779 0.00000000000000 18.998 2 F 0.35927068625221 0.35927068625221 0.35927068625221 18.998 3 F 0.00000000000000 0.00000000000000 0.64072931374779 18.998 4 F 0.64072931374779 0.00000000000000 0.00000000000000 18.998 5 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.946415699999998 0.000000000000000 0.000000000000000 b 0.000000000000000 10.946415699999998 0.000000000000000 c 0.000000000000000 0.000000000000000 10.946415699999998 Atomic positions (fractional): 1 F 0.41018232843695 0.08981767156305 0.41018232843695 18.998 > 1 2 F 0.91018232843695 0.08981767156305 0.41018232843695 18.998 > 1 3 F 0.41018232843695 0.58981767156305 0.41018232843695 18.998 > 1 4 F 0.91018232843695 0.58981767156305 0.41018232843695 18.998 > 1 5 F 0.41018232843695 0.08981767156305 0.91018232843695 18.998 > 1 6 F 0.91018232843695 0.08981767156305 0.91018232843695 18.998 > 1 7 F 0.41018232843695 0.58981767156305 0.91018232843695 18.998 > 1 8 F 0.91018232843695 0.58981767156305 0.91018232843695 18.998 > 1 9 F 0.08981767156305 0.08981767156305 0.08981767156305 18.998 > 9 10 F 0.58981767156305 0.08981767156305 0.08981767156305 18.998 > 9 11 F 0.08981767156305 0.58981767156305 0.08981767156305 18.998 > 9 12 F 0.58981767156305 0.58981767156305 0.08981767156305 18.998 > 9 13 F 0.08981767156305 0.08981767156305 0.58981767156305 18.998 > 9 14 F 0.58981767156305 0.08981767156305 0.58981767156305 18.998 > 9 15 F 0.08981767156305 0.58981767156305 0.58981767156305 18.998 > 9 16 F 0.58981767156305 0.58981767156305 0.58981767156305 18.998 > 9 17 F 0.16018232843695 0.16018232843695 0.33981767156305 18.998 > 17 18 F 0.66018232843695 0.16018232843695 0.33981767156305 18.998 > 17 19 F 0.16018232843695 0.66018232843695 0.33981767156305 18.998 > 17 20 F 0.66018232843695 0.66018232843695 0.33981767156305 18.998 > 17 21 F 0.16018232843695 0.16018232843695 0.83981767156305 18.998 > 17 22 F 0.66018232843695 0.16018232843695 0.83981767156305 18.998 > 17 23 F 0.16018232843695 0.66018232843695 0.83981767156305 18.998 > 17 24 F 0.66018232843695 0.66018232843695 0.83981767156305 18.998 > 17 25 F 0.08981767156305 0.41018232843695 0.41018232843695 18.998 > 25 26 F 0.58981767156305 0.41018232843695 0.41018232843695 18.998 > 25 27 F 0.08981767156305 0.91018232843695 0.41018232843695 18.998 > 25 28 F 0.58981767156305 0.91018232843695 0.41018232843695 18.998 > 25 29 F 0.08981767156305 0.41018232843695 0.91018232843695 18.998 > 25 30 F 0.58981767156305 0.41018232843695 0.91018232843695 18.998 > 25 31 F 0.08981767156305 0.91018232843695 0.91018232843695 18.998 > 25 32 F 0.58981767156305 0.91018232843695 0.91018232843695 18.998 > 25 33 F 0.16018232843695 0.33981767156305 0.16018232843695 18.998 > 1 34 F 0.66018232843695 0.33981767156305 0.16018232843695 18.998 > 1 35 F 0.16018232843695 0.83981767156305 0.16018232843695 18.998 > 1 36 F 0.66018232843695 0.83981767156305 0.16018232843695 18.998 > 1 37 F 0.16018232843695 0.33981767156305 0.66018232843695 18.998 > 1 38 F 0.66018232843695 0.33981767156305 0.66018232843695 18.998 > 1 39 F 0.16018232843695 0.83981767156305 0.66018232843695 18.998 > 1 40 F 0.66018232843695 0.83981767156305 0.66018232843695 18.998 > 1 41 F 0.33981767156305 0.33981767156305 0.33981767156305 18.998 > 9 42 F 0.83981767156305 0.33981767156305 0.33981767156305 18.998 > 9 43 F 0.33981767156305 0.83981767156305 0.33981767156305 18.998 > 9 44 F 0.83981767156305 0.83981767156305 0.33981767156305 18.998 > 9 45 F 0.33981767156305 0.33981767156305 0.83981767156305 18.998 > 9 46 F 0.83981767156305 0.33981767156305 0.83981767156305 18.998 > 9 47 F 0.33981767156305 0.83981767156305 0.83981767156305 18.998 > 9 48 F 0.83981767156305 0.83981767156305 0.83981767156305 18.998 > 9 49 F 0.41018232843695 0.41018232843695 0.08981767156305 18.998 > 17 50 F 0.91018232843695 0.41018232843695 0.08981767156305 18.998 > 17 51 F 0.41018232843695 0.91018232843695 0.08981767156305 18.998 > 17 52 F 0.91018232843695 0.91018232843695 0.08981767156305 18.998 > 17 53 F 0.41018232843695 0.41018232843695 0.58981767156305 18.998 > 17 54 F 0.91018232843695 0.41018232843695 0.58981767156305 18.998 > 17 55 F 0.41018232843695 0.91018232843695 0.58981767156305 18.998 > 17 56 F 0.91018232843695 0.91018232843695 0.58981767156305 18.998 > 17 57 F 0.33981767156305 0.16018232843695 0.16018232843695 18.998 > 25 58 F 0.83981767156305 0.16018232843695 0.16018232843695 18.998 > 25 59 F 0.33981767156305 0.66018232843695 0.16018232843695 18.998 > 25 60 F 0.83981767156305 0.66018232843695 0.16018232843695 18.998 > 25 61 F 0.33981767156305 0.16018232843695 0.66018232843695 18.998 > 25 62 F 0.83981767156305 0.16018232843695 0.66018232843695 18.998 > 25 63 F 0.33981767156305 0.66018232843695 0.66018232843695 18.998 > 25 64 F 0.83981767156305 0.66018232843695 0.66018232843695 18.998 > 25 65 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 > 65 66 Ge 0.50000000000000 0.00000000000000 0.00000000000000 72.640 > 65 67 Ge 0.00000000000000 0.50000000000000 0.00000000000000 72.640 > 65 68 Ge 0.50000000000000 0.50000000000000 0.00000000000000 72.640 > 65 69 Ge 0.00000000000000 0.00000000000000 0.50000000000000 72.640 > 65 70 Ge 0.50000000000000 0.00000000000000 0.50000000000000 72.640 > 65 71 Ge 0.00000000000000 0.50000000000000 0.50000000000000 72.640 > 65 72 Ge 0.50000000000000 0.50000000000000 0.50000000000000 72.640 > 65 73 Ge 0.25000000000000 0.25000000000000 0.25000000000000 72.640 > 65 74 Ge 0.75000000000000 0.25000000000000 0.25000000000000 72.640 > 65 75 Ge 0.25000000000000 0.75000000000000 0.25000000000000 72.640 > 65 76 Ge 0.75000000000000 0.75000000000000 0.25000000000000 72.640 > 65 77 Ge 0.25000000000000 0.25000000000000 0.75000000000000 72.640 > 65 78 Ge 0.75000000000000 0.25000000000000 0.75000000000000 72.640 > 65 79 Ge 0.25000000000000 0.75000000000000 0.75000000000000 72.640 > 65 80 Ge 0.75000000000000 0.75000000000000 0.75000000000000 72.640 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 1.8814179 0.0000000 0.0000000 0.0000000 1.8814179 0.0000000 0.0000000 0.0000000 1.8814179 -------------------------- Born effective charges -------------------------- 1 F -0.7529036 0.1975110 -0.1975110 0.1975110 -0.7529036 0.1975110 -0.1975110 0.1975110 -0.7529036 2 F -0.7529036 -0.1975110 -0.1975110 -0.1975110 -0.7529036 -0.1975110 -0.1975110 -0.1975110 -0.7529036 3 F -0.7529036 -0.1975110 0.1975110 -0.1975110 -0.7529036 0.1975110 0.1975110 0.1975110 -0.7529036 4 F -0.7529036 0.1975110 0.1975110 0.1975110 -0.7529036 -0.1975110 0.1975110 -0.1975110 -0.7529036 5 Ge 3.0116144 0.0000000 0.0000000 0.0000000 3.0116144 0.0000000 0.0000000 0.0000000 3.0116144 ---------------------------------------------------------------------------- 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] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000046 (xzy) 0.00000046 (xzy) 0.00000046 (xyz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:34:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:34:40]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-43m (217) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.736603924999999 2.736603924999999 2.736603924999999 b 2.736603924999999 -2.736603924999999 2.736603924999999 c 2.736603924999999 2.736603924999999 -2.736603924999999 Atomic positions (fractional): 1 F 0.00000000000000 0.64072931374779 0.00000000000000 18.998 2 F 0.35927068625221 0.35927068625221 0.35927068625221 18.998 3 F 0.00000000000000 0.00000000000000 0.64072931374779 18.998 4 F 0.64072931374779 0.00000000000000 0.00000000000000 18.998 5 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.946415699999998 0.000000000000000 0.000000000000000 b 0.000000000000000 10.946415699999998 0.000000000000000 c 0.000000000000000 0.000000000000000 10.946415699999998 Atomic positions (fractional): 1 F 0.41018232843695 0.08981767156305 0.41018232843695 18.998 > 1 2 F 0.91018232843695 0.08981767156305 0.41018232843695 18.998 > 1 3 F 0.41018232843695 0.58981767156305 0.41018232843695 18.998 > 1 4 F 0.91018232843695 0.58981767156305 0.41018232843695 18.998 > 1 5 F 0.41018232843695 0.08981767156305 0.91018232843695 18.998 > 1 6 F 0.91018232843695 0.08981767156305 0.91018232843695 18.998 > 1 7 F 0.41018232843695 0.58981767156305 0.91018232843695 18.998 > 1 8 F 0.91018232843695 0.58981767156305 0.91018232843695 18.998 > 1 9 F 0.08981767156305 0.08981767156305 0.08981767156305 18.998 > 9 10 F 0.58981767156305 0.08981767156305 0.08981767156305 18.998 > 9 11 F 0.08981767156305 0.58981767156305 0.08981767156305 18.998 > 9 12 F 0.58981767156305 0.58981767156305 0.08981767156305 18.998 > 9 13 F 0.08981767156305 0.08981767156305 0.58981767156305 18.998 > 9 14 F 0.58981767156305 0.08981767156305 0.58981767156305 18.998 > 9 15 F 0.08981767156305 0.58981767156305 0.58981767156305 18.998 > 9 16 F 0.58981767156305 0.58981767156305 0.58981767156305 18.998 > 9 17 F 0.16018232843695 0.16018232843695 0.33981767156305 18.998 > 17 18 F 0.66018232843695 0.16018232843695 0.33981767156305 18.998 > 17 19 F 0.16018232843695 0.66018232843695 0.33981767156305 18.998 > 17 20 F 0.66018232843695 0.66018232843695 0.33981767156305 18.998 > 17 21 F 0.16018232843695 0.16018232843695 0.83981767156305 18.998 > 17 22 F 0.66018232843695 0.16018232843695 0.83981767156305 18.998 > 17 23 F 0.16018232843695 0.66018232843695 0.83981767156305 18.998 > 17 24 F 0.66018232843695 0.66018232843695 0.83981767156305 18.998 > 17 25 F 0.08981767156305 0.41018232843695 0.41018232843695 18.998 > 25 26 F 0.58981767156305 0.41018232843695 0.41018232843695 18.998 > 25 27 F 0.08981767156305 0.91018232843695 0.41018232843695 18.998 > 25 28 F 0.58981767156305 0.91018232843695 0.41018232843695 18.998 > 25 29 F 0.08981767156305 0.41018232843695 0.91018232843695 18.998 > 25 30 F 0.58981767156305 0.41018232843695 0.91018232843695 18.998 > 25 31 F 0.08981767156305 0.91018232843695 0.91018232843695 18.998 > 25 32 F 0.58981767156305 0.91018232843695 0.91018232843695 18.998 > 25 33 F 0.16018232843695 0.33981767156305 0.16018232843695 18.998 > 1 34 F 0.66018232843695 0.33981767156305 0.16018232843695 18.998 > 1 35 F 0.16018232843695 0.83981767156305 0.16018232843695 18.998 > 1 36 F 0.66018232843695 0.83981767156305 0.16018232843695 18.998 > 1 37 F 0.16018232843695 0.33981767156305 0.66018232843695 18.998 > 1 38 F 0.66018232843695 0.33981767156305 0.66018232843695 18.998 > 1 39 F 0.16018232843695 0.83981767156305 0.66018232843695 18.998 > 1 40 F 0.66018232843695 0.83981767156305 0.66018232843695 18.998 > 1 41 F 0.33981767156305 0.33981767156305 0.33981767156305 18.998 > 9 42 F 0.83981767156305 0.33981767156305 0.33981767156305 18.998 > 9 43 F 0.33981767156305 0.83981767156305 0.33981767156305 18.998 > 9 44 F 0.83981767156305 0.83981767156305 0.33981767156305 18.998 > 9 45 F 0.33981767156305 0.33981767156305 0.83981767156305 18.998 > 9 46 F 0.83981767156305 0.33981767156305 0.83981767156305 18.998 > 9 47 F 0.33981767156305 0.83981767156305 0.83981767156305 18.998 > 9 48 F 0.83981767156305 0.83981767156305 0.83981767156305 18.998 > 9 49 F 0.41018232843695 0.41018232843695 0.08981767156305 18.998 > 17 50 F 0.91018232843695 0.41018232843695 0.08981767156305 18.998 > 17 51 F 0.41018232843695 0.91018232843695 0.08981767156305 18.998 > 17 52 F 0.91018232843695 0.91018232843695 0.08981767156305 18.998 > 17 53 F 0.41018232843695 0.41018232843695 0.58981767156305 18.998 > 17 54 F 0.91018232843695 0.41018232843695 0.58981767156305 18.998 > 17 55 F 0.41018232843695 0.91018232843695 0.58981767156305 18.998 > 17 56 F 0.91018232843695 0.91018232843695 0.58981767156305 18.998 > 17 57 F 0.33981767156305 0.16018232843695 0.16018232843695 18.998 > 25 58 F 0.83981767156305 0.16018232843695 0.16018232843695 18.998 > 25 59 F 0.33981767156305 0.66018232843695 0.16018232843695 18.998 > 25 60 F 0.83981767156305 0.66018232843695 0.16018232843695 18.998 > 25 61 F 0.33981767156305 0.16018232843695 0.66018232843695 18.998 > 25 62 F 0.83981767156305 0.16018232843695 0.66018232843695 18.998 > 25 63 F 0.33981767156305 0.66018232843695 0.66018232843695 18.998 > 25 64 F 0.83981767156305 0.66018232843695 0.66018232843695 18.998 > 25 65 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 > 65 66 Ge 0.50000000000000 0.00000000000000 0.00000000000000 72.640 > 65 67 Ge 0.00000000000000 0.50000000000000 0.00000000000000 72.640 > 65 68 Ge 0.50000000000000 0.50000000000000 0.00000000000000 72.640 > 65 69 Ge 0.00000000000000 0.00000000000000 0.50000000000000 72.640 > 65 70 Ge 0.50000000000000 0.00000000000000 0.50000000000000 72.640 > 65 71 Ge 0.00000000000000 0.50000000000000 0.50000000000000 72.640 > 65 72 Ge 0.50000000000000 0.50000000000000 0.50000000000000 72.640 > 65 73 Ge 0.25000000000000 0.25000000000000 0.25000000000000 72.640 > 65 74 Ge 0.75000000000000 0.25000000000000 0.25000000000000 72.640 > 65 75 Ge 0.25000000000000 0.75000000000000 0.25000000000000 72.640 > 65 76 Ge 0.75000000000000 0.75000000000000 0.25000000000000 72.640 > 65 77 Ge 0.25000000000000 0.25000000000000 0.75000000000000 72.640 > 65 78 Ge 0.75000000000000 0.25000000000000 0.75000000000000 72.640 > 65 79 Ge 0.25000000000000 0.75000000000000 0.75000000000000 72.640 > 65 80 Ge 0.75000000000000 0.75000000000000 0.75000000000000 72.640 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 1.8814179 0.0000000 0.0000000 0.0000000 1.8814179 0.0000000 0.0000000 0.0000000 1.8814179 -------------------------- Born effective charges -------------------------- 1 F -0.7529036 0.1975110 -0.1975110 0.1975110 -0.7529036 0.1975110 -0.1975110 0.1975110 -0.7529036 2 F -0.7529036 -0.1975110 -0.1975110 -0.1975110 -0.7529036 -0.1975110 -0.1975110 -0.1975110 -0.7529036 3 F -0.7529036 -0.1975110 0.1975110 -0.1975110 -0.7529036 0.1975110 0.1975110 0.1975110 -0.7529036 4 F -0.7529036 0.1975110 0.1975110 0.1975110 -0.7529036 -0.1975110 0.1975110 -0.1975110 -0.7529036 5 Ge 3.0116144 0.0000000 0.0000000 0.0000000 3.0116144 0.0000000 0.0000000 0.0000000 3.0116144 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000046 (xzy) 0.00000046 (xzy) 0.00000046 (xyz) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 13 13 13 ] 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: 0.96, Number of G-points: 321, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/84) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 3.223 ( -0.000 0.000 0.000) 0.000 3.223 ( -0.000 0.000 0.000) 0.000 3.223 ( -0.000 -0.000 0.000) 0.000 5.297 ( -0.000 -0.000 -0.000) 0.000 5.297 ( 0.000 -0.000 0.000) 0.000 6.926 ( 0.000 0.000 0.000) 0.000 6.926 ( -0.000 -0.000 0.000) 0.000 6.926 ( 0.000 -0.000 0.000) 0.000 20.422 ( 0.000 0.000 0.000) 0.000 21.661 ( -0.000 -0.000 0.000) 0.000 21.661 ( -0.000 0.000 0.000) 0.000 21.661 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 1 (2/84) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.059 ( -0.000 2.084 2.084) 2.947 0.307 ( -0.000 10.537 10.537) 14.902 0.406 ( -0.000 14.214 14.214) 20.102 3.137 ( 0.000 -5.904 -5.904) 8.350 3.182 ( 0.000 -2.869 -2.869) 4.057 3.196 ( 0.000 -1.862 -1.862) 2.633 5.315 ( -0.000 1.348 1.348) 1.907 5.341 ( -0.000 2.960 2.960) 4.186 6.934 ( -0.000 0.549 0.549) 0.776 6.953 ( -0.000 1.767 1.767) 2.499 8.191 ( 0.000 -1.604 -1.604) 2.268 20.429 ( -0.000 0.499 0.499) 0.705 21.664 ( -0.000 0.198 0.198) 0.280 21.675 ( -0.000 0.993 0.993) 1.404 22.893 ( 0.000 -0.592 -0.592) 0.838 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.131 ( -0.000 3.522 3.522) 4.981 0.585 ( -0.000 9.200 9.200) 13.011 0.793 ( -0.000 13.235 13.235) 18.717 2.911 ( 0.000 -9.722 -9.722) 13.750 3.066 ( 0.000 -5.294 -5.294) 7.487 3.125 ( 0.000 -3.060 -3.060) 4.328 5.372 ( -0.000 2.647 2.647) 3.743 5.448 ( -0.000 4.383 4.383) 6.198 6.955 ( -0.000 0.916 0.916) 1.296 7.013 ( -0.000 2.280 2.280) 3.224 8.125 ( 0.000 -3.023 -3.023) 4.275 20.449 ( -0.000 0.856 0.856) 1.211 21.672 ( -0.000 0.307 0.307) 0.434 21.716 ( -0.000 1.896 1.896) 2.681 22.867 ( 0.000 -1.286 -1.286) 1.819 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.277 ( -0.000 7.013 7.013) 9.918 0.824 ( -0.000 7.887 7.887) 11.154 1.143 ( -0.000 11.556 11.556) 16.343 2.613 ( 0.000 -11.175 -11.175) 15.805 2.892 ( 0.000 -6.989 -6.989) 9.883 3.031 ( 0.000 -3.500 -3.500) 4.949 5.460 ( -0.000 3.472 3.472) 4.910 5.573 ( -0.000 4.322 4.322) 6.112 6.985 ( -0.000 1.188 1.188) 1.680 7.069 ( -0.000 1.489 1.489) 2.105 8.024 ( 0.000 -4.163 -4.163) 5.887 20.475 ( -0.000 0.994 0.994) 1.405 21.680 ( -0.000 0.296 0.296) 0.418 21.780 ( -0.000 2.587 2.587) 3.659 22.820 ( 0.000 -2.024 -2.024) 2.862 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.520 ( -0.000 10.004 10.004) 14.148 1.035 ( -0.000 7.227 7.227) 10.220 1.434 ( -0.000 8.976 8.976) 12.694 2.300 ( 0.000 -10.771 -10.771) 15.233 2.679 ( 0.000 -8.006 -8.006) 11.322 2.934 ( 0.000 -3.270 -3.270) 4.624 5.559 ( -0.000 3.464 3.464) 4.899 5.683 ( -0.000 3.388 3.388) 4.792 7.024 ( -0.000 1.606 1.606) 2.272 7.093 ( -0.000 0.262 0.262) 0.371 7.895 ( 0.000 -4.877 -4.877) 6.898 20.502 ( -0.000 0.906 0.906) 1.281 21.688 ( -0.000 0.206 0.206) 0.291 21.858 ( -0.000 2.886 2.886) 4.082 22.755 ( 0.000 -2.532 -2.532) 3.580 ======================= Grid point 5 (6/84) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.815 ( -0.000 10.298 10.298) 14.563 1.236 ( -0.000 7.137 7.137) 10.093 1.631 ( -0.000 4.419 4.419) 6.250 2.026 ( 0.000 -8.210 -8.210) 11.611 2.451 ( 0.000 -7.895 -7.895) 11.165 2.854 ( 0.000 -2.357 -2.357) 3.333 5.646 ( -0.000 2.560 2.560) 3.621 5.760 ( -0.000 2.069 2.069) 2.926 7.075 ( -0.000 1.996 1.996) 2.823 7.088 ( 0.000 -0.458 -0.458) 0.647 7.758 ( 0.000 -4.611 -4.611) 6.520 20.524 ( -0.000 0.629 0.629) 0.890 21.692 ( -0.000 0.104 0.104) 0.147 21.936 ( -0.000 2.499 2.499) 3.533 22.684 ( 0.000 -2.351 -2.351) 3.325 ======================= Grid point 6 (7/84) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.048 ( -0.000 5.100 5.100) 7.213 1.437 ( -0.000 7.106 7.106) 10.049 1.624 ( 0.000 -4.986 -4.986) 7.051 1.896 ( 0.000 -0.949 -0.949) 1.342 2.270 ( 0.000 -4.053 -4.053) 5.732 2.807 ( 0.000 -0.861 -0.861) 1.218 5.696 ( -0.000 0.947 0.947) 1.340 5.798 ( -0.000 0.681 0.681) 0.963 7.076 ( 0.000 -0.297 -0.297) 0.420 7.124 ( -0.000 1.165 1.165) 1.647 7.656 ( 0.000 -2.170 -2.170) 3.069 20.536 ( -0.000 0.225 0.225) 0.318 21.694 ( -0.000 0.029 0.029) 0.041 21.989 ( -0.000 1.057 1.057) 1.496 22.634 ( 0.000 -1.026 -1.026) 1.451 ======================= Grid point 14 (8/84) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.261 ( -2.934 -2.934 12.153) 12.842 0.302 ( -0.312 -0.312 10.946) 10.955 0.770 ( 13.928 13.928 11.523) 22.819 2.997 ( -4.327 -4.327 -10.332) 12.008 3.067 ( -5.233 -5.233 -4.891) 8.870 3.166 ( 0.377 0.377 -4.429) 4.461 5.361 ( 1.811 1.811 2.517) 3.590 5.408 ( 0.830 0.830 6.158) 6.269 6.965 ( 1.523 1.523 0.887) 2.329 6.980 ( 1.783 1.783 1.368) 2.868 8.146 ( -1.784 -1.784 -2.864) 3.816 20.443 ( 0.469 0.469 0.932) 1.144 21.681 ( -0.069 -0.069 1.357) 1.361 21.693 ( 0.218 0.218 2.022) 2.046 22.875 ( -0.166 -0.166 -1.866) 1.880 ======================= Grid point 15 (9/84) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.315 ( 5.506 -6.206 12.779) 15.236 0.580 ( -12.096 9.716 10.838) 18.925 1.099 ( 12.205 11.081 10.388) 19.485 2.740 ( -2.144 -8.241 -12.608) 15.214 2.914 ( -6.852 -5.150 -6.539) 10.781 3.085 ( 1.691 -1.141 -6.070) 6.403 5.433 ( 1.828 2.313 3.634) 4.680 5.524 ( -0.264 2.040 6.721) 7.029 6.991 ( 2.509 0.650 1.149) 2.835 7.038 ( 0.217 2.885 1.152) 3.114 8.063 ( -1.738 -3.122 -4.067) 5.414 20.466 ( 0.459 0.723 1.179) 1.457 21.693 ( 0.786 -0.948 1.702) 2.101 21.743 ( -0.729 1.712 2.894) 3.440 22.835 ( -0.520 -0.877 -2.709) 2.894 ======================= Grid point 16 (10/84) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.469 ( 4.450 1.288 13.881) 14.634 0.857 ( -8.424 8.877 9.854) 15.712 1.373 ( 8.283 8.607 8.755) 14.810 2.434 ( -1.167 -9.007 -12.998) 15.857 2.736 ( -5.443 -5.790 -7.890) 11.198 2.975 ( 1.118 -1.461 -6.557) 6.810 5.524 ( 1.190 2.630 4.171) 5.073 5.641 ( -0.583 1.758 5.927) 6.210 7.021 ( 2.071 0.957 1.490) 2.725 7.082 ( 0.109 1.582 0.469) 1.654 7.947 ( -1.570 -4.077 -5.002) 6.642 20.494 ( 0.429 0.733 1.197) 1.468 21.703 ( 0.972 -1.151 1.741) 2.303 21.817 ( -0.586 2.316 3.493) 4.231 22.775 ( -1.128 -1.622 -3.324) 3.867 ======================= Grid point 17 (11/84) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.722 ( 3.564 5.830 14.012) 15.589 1.106 ( -3.744 8.047 8.817) 12.510 1.580 ( 3.722 5.577 6.055) 9.034 2.138 ( -0.449 -7.752 -11.708) 14.049 2.533 ( -2.933 -6.262 -8.781) 11.177 2.869 ( -0.371 -0.687 -6.002) 6.052 5.616 ( 0.537 2.093 3.934) 4.488 5.734 ( -0.784 0.808 4.481) 4.621 7.061 ( 1.709 1.595 1.507) 2.781 7.097 ( 0.442 0.097 0.391) 0.598 7.813 ( -1.352 -4.403 -5.363) 7.069 20.519 ( 0.369 0.533 1.009) 1.200 21.710 ( 1.107 -1.305 1.674) 2.394 21.901 ( -0.131 2.337 3.566) 4.266 22.700 ( -1.788 -1.933 -3.472) 4.357 ======================= Grid point 18 (12/84) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.989 ( 2.359 5.042 11.265) 12.565 1.332 ( -0.641 7.494 7.729) 10.785 1.668 ( 0.495 -0.884 -0.486) 1.123 1.920 ( 0.008 -2.794 -6.524) 7.097 2.331 ( -0.627 -4.831 -7.655) 9.073 2.794 ( -1.521 0.883 -4.660) 4.981 5.686 ( 0.068 0.632 2.968) 3.035 5.789 ( -0.943 -0.277 2.819) 2.985 7.080 ( 0.917 0.507 -0.828) 1.335 7.125 ( 1.590 0.583 2.807) 3.278 7.686 ( -1.224 -3.212 -4.297) 5.503 20.536 ( 0.304 0.182 0.670) 0.758 21.713 ( 1.207 -1.426 1.590) 2.453 21.975 ( 0.438 1.404 2.706) 3.079 22.632 ( -2.397 -1.238 -2.680) 3.803 ======================= Grid point 19 (13/84) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.118 ( 1.587 -2.937 2.937) 4.446 1.516 ( -0.951 -0.035 0.035) 0.952 1.559 ( 1.584 0.352 -0.352) 1.660 1.877 ( -0.745 1.419 -1.419) 2.141 2.231 ( 0.476 1.485 -1.485) 2.154 2.767 ( -1.910 2.822 -2.822) 4.425 5.712 ( -0.105 -1.322 1.322) 1.872 5.806 ( -1.008 -1.384 1.384) 2.202 7.076 ( 0.968 0.466 -0.466) 1.171 7.155 ( 1.801 -1.081 1.081) 2.362 7.628 ( -1.237 0.609 -0.609) 1.507 20.542 ( 0.276 -0.246 0.246) 0.444 21.714 ( 1.245 -1.513 1.513) 2.476 22.006 ( 0.738 -0.673 0.673) 1.204 22.602 ( -2.692 0.712 -0.712) 2.875 ======================= Grid point 29 (14/84) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.575 ( 0.045 0.045 14.174) 14.174 0.641 ( 1.359 1.359 12.940) 13.082 1.379 ( 9.105 9.105 7.899) 15.106 2.497 ( -4.766 -4.766 -14.636) 16.114 2.727 ( -6.314 -6.314 -6.547) 11.072 2.996 ( 0.250 0.250 -8.263) 8.270 5.516 ( 2.007 2.007 4.147) 5.025 5.623 ( 0.059 0.059 7.233) 7.234 7.041 ( 1.638 1.638 1.315) 2.663 7.059 ( 1.432 1.432 0.580) 2.107 7.965 ( -2.989 -2.989 -4.989) 6.539 20.492 ( 0.631 0.631 1.293) 1.571 21.728 ( -0.155 -0.155 2.091) 2.102 21.789 ( 0.517 0.517 4.105) 4.169 22.777 ( -1.326 -1.326 -3.710) 4.157 ======================= Grid point 30 (15/84) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.756 ( 6.520 -0.091 15.032) 16.386 0.922 ( -4.123 8.667 12.460) 15.728 1.576 ( 5.908 5.501 5.408) 9.716 2.215 ( -2.242 -5.352 -14.512) 15.629 2.551 ( -5.262 -5.341 -6.986) 10.248 2.871 ( 0.026 -0.037 -9.135) 9.135 5.603 ( 1.154 1.601 4.470) 4.887 5.717 ( -1.012 -0.371 6.151) 6.245 7.074 ( 2.264 0.881 0.985) 2.622 7.093 ( 0.738 1.609 1.042) 2.054 7.842 ( -2.675 -3.725 -5.639) 7.268 20.518 ( 0.538 0.521 1.189) 1.405 21.747 ( 0.923 -1.235 2.213) 2.698 21.869 ( -0.054 1.678 4.820) 5.104 22.697 ( -2.291 -1.945 -4.260) 5.214 ======================= Grid point 31 (16/84) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( 5.155 2.594 14.000) 15.143 1.204 ( -1.558 8.218 10.365) 13.319 1.680 ( 2.037 1.333 1.954) 3.122 1.961 ( -0.700 -3.074 -12.111) 12.514 2.380 ( -1.879 -4.567 -7.130) 8.673 2.753 ( -1.619 1.247 -8.358) 8.604 5.680 ( 0.253 0.508 4.217) 4.255 5.781 ( -1.623 -1.236 4.457) 4.902 7.089 ( 1.448 0.708 -0.359) 1.652 7.141 ( 2.198 1.232 2.952) 3.881 7.709 ( -2.383 -3.544 -5.576) 7.024 20.539 ( 0.427 0.224 0.923) 1.041 21.757 ( 1.387 -1.693 2.204) 3.106 21.962 ( 0.638 1.479 4.754) 5.019 22.609 ( -3.531 -1.808 -4.122) 5.721 ======================= Grid point 32 (17/84) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.176 ( 3.158 -0.879 9.202) 9.769 1.436 ( -0.100 6.628 7.378) 9.918 1.634 ( 1.158 -4.201 -5.142) 6.740 1.834 ( -1.281 2.261 -5.038) 5.669 2.247 ( 1.568 -1.458 -4.465) 4.952 2.683 ( -3.119 3.651 -6.269) 7.896 5.728 ( -0.303 -1.334 3.222) 3.500 5.809 ( -1.937 -1.988 2.871) 3.993 7.089 ( 1.653 0.409 -0.504) 1.776 7.197 ( 2.904 0.108 2.721) 3.981 7.605 ( -2.435 -1.091 -3.531) 4.426 20.550 ( 0.343 -0.161 0.562) 0.678 21.762 ( 1.591 -1.944 2.105) 3.277 22.030 ( 1.693 -0.368 3.249) 3.682 22.544 ( -4.724 -0.131 -2.635) 5.411 ======================= Grid point 43 (18/84) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.043 ( 3.195 3.195 14.034) 14.743 1.094 ( 3.988 3.988 12.621) 13.824 1.686 ( 2.228 2.228 2.173) 3.828 1.978 ( -1.860 -1.860 -14.354) 14.593 2.401 ( -3.510 -3.510 -5.604) 7.486 2.730 ( -0.077 -0.077 -10.349) 10.350 5.678 ( 0.412 0.412 4.602) 4.639 5.778 ( -1.753 -1.753 5.086) 5.658 7.095 ( 1.062 1.062 -0.196) 1.515 7.148 ( 2.103 2.103 2.967) 4.201 7.717 ( -3.227 -3.227 -5.996) 7.535 20.540 ( 0.350 0.350 0.992) 1.109 21.782 ( -0.129 -0.129 1.962) 1.970 21.954 ( 1.042 1.042 6.121) 6.295 22.595 ( -2.955 -2.955 -4.776) 6.346 ======================= Grid point 44 (19/84) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.239 ( 4.478 -0.272 11.387) 12.239 1.342 ( 0.525 6.585 9.864) 11.872 1.692 ( 0.299 -2.351 -2.255) 3.271 1.790 ( -0.419 1.878 -10.686) 10.858 2.297 ( 1.178 -1.778 -3.709) 4.279 2.598 ( -2.125 2.007 -9.479) 9.919 5.739 ( -0.545 -0.937 4.302) 4.437 5.809 ( -2.531 -2.504 3.581) 5.049 7.105 ( 1.496 0.825 -0.411) 1.757 7.226 ( 2.987 1.815 3.852) 5.202 7.591 ( -3.079 -2.533 -5.617) 6.889 20.555 ( 0.217 0.016 0.693) 0.726 21.800 ( 0.631 -0.907 1.682) 2.013 22.058 ( 1.952 0.521 6.307) 6.622 22.489 ( -4.760 -2.255 -4.564) 6.969 ======================= Grid point 45 (20/84) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.325 ( 2.877 -5.687 5.687) 8.542 1.508 ( -0.451 -1.618 1.618) 2.332 1.596 ( 2.838 2.189 -2.189) 4.200 1.739 ( -2.111 4.750 -4.750) 7.041 2.256 ( 4.597 0.787 -0.787) 4.729 2.542 ( -3.930 6.093 -6.093) 9.471 5.765 ( -0.856 -3.001 3.001) 4.330 5.814 ( -2.842 -2.709 2.709) 4.770 7.107 ( 1.751 0.598 -0.598) 1.945 7.278 ( 3.990 -1.618 1.618) 4.599 7.522 ( -3.671 1.979 -1.979) 4.616 20.560 ( 0.163 -0.348 0.348) 0.519 21.806 ( 0.857 -1.363 1.363) 2.110 22.115 ( 3.449 -3.405 3.405) 5.923 22.432 ( -6.482 1.613 -1.613) 6.872 ======================= Grid point 58 (21/84) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.397 ( -0.939 -0.939 6.578) 6.711 1.493 ( 2.726 2.726 8.026) 8.904 1.640 ( -3.201 -3.201 -3.075) 5.472 1.661 ( 4.106 4.106 -9.516) 11.148 2.310 ( 3.438 3.438 0.392) 4.877 2.445 ( -0.048 -0.048 -9.079) 9.079 5.783 ( -1.761 -1.761 4.082) 4.782 5.811 ( -3.128 -3.128 2.444) 5.054 7.116 ( 1.204 1.204 -0.731) 1.853 7.330 ( 2.739 2.739 4.624) 6.033 7.470 ( -2.525 -2.525 -5.498) 6.556 20.563 ( -0.094 -0.094 0.405) 0.426 21.821 ( -0.238 -0.238 0.953) 1.011 22.184 ( 1.591 1.591 7.333) 7.671 22.354 ( -4.222 -4.222 -4.899) 7.723 ======================= Grid point 196 (22/84) ======================= q-point: ( 0.08 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.312 ( 4.398 4.398 4.398) 7.618 0.312 ( 4.398 4.398 4.398) 7.618 1.125 ( 11.020 11.020 11.020) 19.087 2.861 ( -7.073 -7.073 -7.073) 12.250 2.861 ( -7.073 -7.073 -7.073) 12.250 3.143 ( -2.030 -2.030 -2.030) 3.516 5.446 ( 2.857 2.857 2.857) 4.949 5.446 ( 2.857 2.857 2.857) 4.949 7.018 ( 1.507 1.507 1.507) 2.610 7.018 ( 1.507 1.507 1.507) 2.610 8.078 ( -3.032 -3.032 -3.032) 5.252 20.462 ( 0.842 0.842 0.842) 1.459 21.701 ( 0.935 0.935 0.935) 1.619 21.701 ( 0.935 0.935 0.935) 1.619 22.851 ( -1.482 -1.482 -1.482) 2.567 ======================= Grid point 197 (23/84) ======================= q-point: ( 0.15 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.417 ( 8.877 5.953 5.953) 12.234 0.583 ( -6.589 10.922 10.922) 16.793 1.392 ( 9.583 8.046 8.046) 14.877 2.583 ( -1.780 -10.517 -10.517) 14.980 2.712 ( -10.139 -5.428 -5.428) 12.718 3.058 ( -0.551 -3.883 -3.883) 5.520 5.509 ( 3.337 2.606 2.606) 4.971 5.562 ( -0.271 4.099 4.099) 5.803 7.042 ( 2.856 0.843 0.843) 3.094 7.070 ( 0.222 1.513 1.513) 2.151 7.978 ( -2.985 -4.024 -4.024) 6.426 20.488 ( 0.784 0.964 0.964) 1.572 21.712 ( 2.228 0.381 0.381) 2.293 21.761 ( -0.935 2.675 2.675) 3.896 22.794 ( -1.876 -2.524 -2.524) 4.033 ======================= Grid point 198 (24/84) ======================= q-point: ( 0.23 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.634 ( 7.530 9.086 9.086) 14.894 0.895 ( -5.009 10.996 10.996) 16.337 1.578 ( 6.364 5.155 5.155) 9.677 2.288 ( -0.537 -10.162 -10.162) 14.381 2.556 ( -7.732 -5.677 -5.677) 11.146 2.937 ( -0.719 -4.460 -4.460) 6.348 5.586 ( 1.807 2.732 2.732) 4.265 5.666 ( -0.886 3.207 3.207) 4.621 7.072 ( 2.702 1.389 1.389) 3.341 7.100 ( 0.553 0.558 0.558) 0.964 7.855 ( -2.700 -4.669 -4.669) 7.133 20.514 ( 0.700 0.846 0.846) 1.387 21.722 ( 2.422 0.312 0.312) 2.461 21.846 ( -0.758 3.278 3.278) 4.698 22.714 ( -2.763 -3.125 -3.125) 5.212 ======================= Grid point 199 (25/84) ======================= q-point: ( 0.31 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.898 ( 5.614 9.080 9.080) 14.014 1.189 ( -2.104 9.683 9.683) 13.854 1.676 ( 2.328 1.520 1.520) 3.169 2.030 ( 0.610 -7.673 -7.673) 10.868 2.395 ( -3.849 -5.600 -5.600) 8.806 2.822 ( -2.294 -3.448 -3.448) 5.389 5.655 ( 0.621 2.066 2.066) 2.987 5.738 ( -1.326 1.913 1.913) 3.012 7.105 ( 1.230 -0.088 -0.088) 1.236 7.121 ( 2.747 2.030 2.030) 3.974 7.723 ( -2.393 -4.483 -4.483) 6.776 20.534 ( 0.584 0.565 0.565) 0.989 21.729 ( 2.619 0.194 0.194) 2.634 21.938 ( 0.046 3.043 3.043) 4.304 22.626 ( -3.870 -2.940 -2.940) 5.680 ======================= Grid point 200 (26/84) ======================= q-point: ( 0.38 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.100 ( 3.535 4.284 4.284) 7.014 1.430 ( -0.637 7.174 7.174) 10.166 1.637 ( 1.063 -4.112 -4.112) 5.911 1.893 ( 0.250 -1.905 -1.905) 2.705 2.266 ( -0.288 -2.885 -2.885) 4.090 2.754 ( -3.757 -1.265 -1.265) 4.161 5.696 ( -0.034 0.770 0.770) 1.089 5.773 ( -1.585 0.616 0.616) 1.809 7.100 ( 1.776 -0.129 -0.129) 1.786 7.174 ( 3.070 1.292 1.292) 3.572 7.623 ( -2.368 -2.201 -2.201) 3.911 20.545 ( 0.495 0.197 0.197) 0.568 21.732 ( 2.746 0.064 0.064) 2.748 22.004 ( 0.991 1.374 1.374) 2.181 22.562 ( -4.881 -1.338 -1.338) 5.235 ======================= Grid point 207 (27/84) ======================= q-point: (-0.08 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.309 ( 11.398 -0.000 -0.000) 11.398 0.309 ( 11.398 -0.000 -0.000) 11.398 0.496 ( 17.408 -0.000 -0.000) 17.408 3.079 ( -9.721 0.000 0.000) 9.721 3.141 ( -5.768 0.000 0.000) 5.768 3.141 ( -5.768 0.000 0.000) 5.768 5.342 ( 3.207 -0.000 -0.000) 3.207 5.397 ( 6.620 -0.000 -0.000) 6.620 6.942 ( 1.133 -0.000 -0.000) 1.133 6.942 ( 1.133 -0.000 -0.000) 1.133 8.173 ( -2.845 0.000 0.000) 2.845 20.436 ( 0.998 -0.000 -0.000) 0.998 21.690 ( 2.003 -0.000 -0.000) 2.003 21.690 ( 2.003 -0.000 -0.000) 2.003 22.871 ( -2.088 0.000 0.000) 2.088 ======================= Grid point 210 (28/84) ======================= q-point: ( 0.15 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.667 ( 6.445 6.445 10.941) 14.240 0.729 ( 4.918 4.918 12.668) 14.451 1.590 ( 5.746 5.746 4.850) 9.463 2.375 ( -3.808 -3.808 -13.435) 14.474 2.520 ( -8.145 -8.145 -2.935) 11.887 2.965 ( -2.428 -2.428 -6.027) 6.937 5.584 ( 2.631 2.631 2.053) 4.250 5.632 ( 0.558 0.558 5.087) 5.147 7.089 ( 1.666 1.666 1.271) 2.677 7.094 ( 1.141 1.141 0.680) 1.752 7.869 ( -3.796 -3.796 -4.696) 7.132 20.513 ( 0.799 0.799 0.951) 1.477 21.750 ( 1.745 1.745 0.326) 2.489 21.805 ( 0.633 0.633 4.385) 4.476 22.715 ( -2.990 -2.990 -3.663) 5.594 ======================= Grid point 211 (29/84) ======================= q-point: ( 0.23 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.899 ( 8.274 4.948 11.555) 15.048 1.026 ( 0.007 9.886 12.008) 15.554 1.690 ( 2.798 1.951 1.687) 3.805 2.129 ( 0.074 -4.585 -11.982) 12.829 2.389 ( -6.655 -5.152 -2.794) 8.868 2.833 ( -2.515 -2.926 -6.807) 7.824 5.644 ( 1.353 1.558 2.358) 3.133 5.703 ( -1.003 0.459 3.744) 3.903 7.115 ( 1.601 1.257 -0.067) 2.037 7.136 ( 2.239 1.468 2.398) 3.594 7.743 ( -3.402 -4.119 -5.031) 7.338 20.535 ( 0.649 0.574 0.739) 1.139 21.770 ( 3.037 0.467 0.524) 3.117 21.895 ( -0.210 2.278 4.971) 5.472 22.613 ( -4.041 -3.445 -4.154) 6.742 ======================= Grid point 212 (30/84) ======================= q-point: ( 0.31 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.109 ( 5.812 3.372 8.752) 11.034 1.310 ( -0.386 8.369 9.528) 12.687 1.689 ( 0.326 -2.037 -1.924) 2.821 1.937 ( 1.882 -1.562 -8.223) 8.579 2.295 ( -1.958 -3.248 -2.020) 4.296 2.711 ( -4.281 -1.304 -5.495) 7.087 5.690 ( 0.199 0.326 2.041) 2.076 5.747 ( -1.736 -0.234 2.201) 2.814 7.125 ( 2.287 0.840 -0.482) 2.483 7.198 ( 2.987 1.505 3.069) 4.539 7.622 ( -3.240 -3.221 -4.336) 6.298 20.549 ( 0.515 0.245 0.433) 0.716 21.780 ( 3.473 -0.024 0.501) 3.509 21.994 ( 0.761 1.725 4.408) 4.794 22.513 ( -5.609 -2.605 -3.541) 7.126 ======================= Grid point 213 (31/84) ======================= q-point: ( 0.38 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.202 ( 4.204 -2.522 2.522) 5.513 1.480 ( -1.238 -0.452 0.452) 1.394 1.616 ( 1.018 0.094 -0.094) 1.027 1.869 ( 1.675 3.117 -3.117) 4.716 2.254 ( 1.091 -0.492 0.492) 1.294 2.660 ( -5.637 2.176 -2.176) 6.422 5.707 ( -0.232 -1.061 1.061) 1.518 5.760 ( -1.976 -1.026 1.026) 2.451 7.127 ( 2.650 0.619 -0.619) 2.790 7.238 ( 3.597 -0.971 0.971) 3.850 7.560 ( -3.506 0.703 -0.703) 3.644 20.554 ( 0.458 -0.099 0.099) 0.479 21.783 ( 3.605 -0.315 0.315) 3.632 22.043 ( 1.781 -1.457 1.457) 2.723 22.464 ( -6.765 0.598 -0.598) 6.818 ======================= Grid point 220 (32/84) ======================= q-point: (-0.15 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.391 ( 13.437 9.080 -0.000) 16.217 0.559 ( 9.523 -10.075 -0.000) 13.863 0.823 ( 15.089 -9.872 -0.000) 18.032 2.865 ( -12.866 6.372 0.000) 14.357 3.024 ( -8.262 2.398 0.000) 8.603 3.058 ( -7.763 -1.329 0.000) 7.875 5.401 ( 4.568 -0.645 -0.000) 4.613 5.507 ( 8.060 -0.622 -0.000) 8.084 6.964 ( 1.543 -0.331 -0.000) 1.578 6.988 ( 1.225 -3.269 -0.000) 3.491 8.111 ( -4.117 1.817 0.000) 4.500 20.456 ( 1.357 -0.357 -0.000) 1.403 21.711 ( 2.826 1.707 -0.000) 3.302 21.731 ( 2.934 -0.886 -0.000) 3.065 22.839 ( -3.024 -0.349 0.000) 3.044 ======================= Grid point 225 (33/84) ======================= q-point: ( 0.23 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.152 ( 4.336 4.336 10.039) 11.764 1.221 ( 4.713 4.713 10.927) 12.799 1.706 ( -0.794 -0.794 -1.343) 1.750 1.966 ( 1.090 1.090 -11.595) 11.697 2.303 ( -3.231 -3.231 0.363) 4.584 2.687 ( -2.945 -2.945 -7.795) 8.838 5.690 ( 0.326 0.326 2.368) 2.413 5.735 ( -1.261 -1.261 2.880) 3.388 7.136 ( 1.915 1.915 -0.525) 2.758 7.209 ( 2.161 2.161 3.665) 4.772 7.621 ( -3.568 -3.568 -5.148) 7.208 20.551 ( 0.385 0.385 0.495) 0.736 21.809 ( 2.062 2.062 -0.090) 2.918 21.984 ( 1.044 1.044 6.622) 6.785 22.489 ( -4.463 -4.463 -4.670) 7.851 ======================= Grid point 226 (34/84) ======================= q-point: ( 0.31 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.288 ( 4.014 -0.972 6.010) 7.292 1.430 ( 0.280 4.575 7.493) 8.784 1.638 ( -2.245 -3.280 -3.361) 5.206 1.858 ( 4.170 4.364 -8.461) 10.393 2.297 ( 1.794 -1.404 2.456) 3.350 2.558 ( -5.446 -0.080 -6.121) 8.193 5.718 ( -0.443 -1.017 2.177) 2.443 5.748 ( -2.068 -1.441 1.756) 3.072 7.150 ( 2.587 1.616 -1.078) 3.235 7.291 ( 3.268 0.878 3.900) 5.163 7.512 ( -3.936 -1.720 -4.093) 5.933 20.559 ( 0.279 0.074 0.216) 0.360 21.827 ( 2.916 1.124 -0.547) 3.173 22.089 ( 2.227 -0.408 6.197) 6.598 22.373 ( -6.744 -2.359 -3.740) 8.064 ======================= Grid point 232 (35/84) ======================= q-point: (-0.23 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.478 ( 15.204 6.241 -0.000) 16.436 0.817 ( 8.405 -8.570 -0.000) 12.004 1.161 ( 12.728 -9.836 -0.000) 16.086 2.567 ( -14.341 8.115 0.000) 16.478 2.849 ( -10.045 4.031 0.000) 10.824 2.961 ( -8.506 -1.305 0.000) 8.606 5.487 ( 5.381 -1.428 -0.000) 5.567 5.630 ( 7.881 -0.547 -0.000) 7.900 6.994 ( 1.799 -0.553 -0.000) 1.882 7.049 ( 0.761 -2.890 -0.000) 2.989 8.010 ( -5.181 3.113 0.000) 6.044 20.482 ( 1.500 -0.492 -0.000) 1.579 21.724 ( 3.184 2.414 -0.000) 3.996 21.795 ( 3.653 -1.550 -0.000) 3.968 22.793 ( -3.725 0.165 0.000) 3.728 ======================= Grid point 233 (36/84) ======================= q-point: (-0.15 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.620 ( 12.859 1.949 -1.949) 13.151 0.634 ( 12.434 0.399 -0.399) 12.447 1.110 ( 12.596 -8.867 8.867) 17.774 2.633 ( -15.078 4.625 -4.625) 16.435 2.862 ( -9.611 3.159 -3.159) 10.599 2.956 ( -10.235 -2.297 2.297) 10.739 5.479 ( 5.665 -0.607 0.607) 5.730 5.626 ( 8.701 0.163 -0.163) 8.704 7.002 ( 1.732 -1.046 1.046) 2.278 7.014 ( 1.254 -1.605 1.605) 2.593 8.032 ( -5.246 1.701 -1.701) 5.771 20.479 ( 1.607 -0.288 0.288) 1.657 21.751 ( 3.512 1.215 -1.215) 3.910 21.777 ( 3.940 -0.289 0.289) 3.962 22.792 ( -3.885 -0.101 0.101) 3.888 ======================= Grid point 239 (37/84) ======================= q-point: ( 0.31 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.363 ( -1.262 -1.262 1.262) 2.186 1.539 ( -3.493 -3.493 -3.200) 5.887 1.539 ( 0.969 0.969 5.725) 5.887 1.828 ( 6.981 6.981 -6.981) 12.092 2.402 ( -2.918 -2.918 -5.580) 6.940 2.402 ( 2.747 2.747 5.750) 6.940 5.738 ( -1.981 -1.981 1.040) 2.988 5.738 ( -1.354 -1.354 2.294) 2.988 7.162 ( 1.983 1.983 -1.983) 3.435 7.398 ( -2.518 -2.518 -4.257) 5.550 7.398 ( 1.999 1.999 4.777) 5.550 20.563 ( 0.022 0.022 -0.022) 0.038 21.843 ( 1.771 1.771 -1.771) 3.067 22.224 ( -4.786 -4.786 -4.088) 7.908 22.224 ( 1.130 1.130 7.745) 7.908 ======================= Grid point 246 (38/84) ======================= q-point: (-0.31 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.655 ( 16.294 0.178 -0.000) 16.295 1.039 ( 7.779 -7.011 -0.000) 10.472 1.447 ( 9.827 -7.888 -0.000) 12.601 2.253 ( -14.086 7.587 0.000) 16.000 2.635 ( -11.135 4.972 0.000) 12.195 2.861 ( -8.543 -1.733 0.000) 8.717 5.586 ( 5.511 -1.539 -0.000) 5.722 5.736 ( 6.697 0.263 -0.000) 6.703 7.030 ( 1.873 -0.929 -0.000) 2.091 7.086 ( 0.446 -1.236 -0.000) 1.315 7.882 ( -5.877 3.889 0.000) 7.048 20.510 ( 1.421 -0.399 -0.000) 1.476 21.732 ( 3.257 2.772 -0.000) 4.277 21.874 ( 3.976 -1.823 -0.000) 4.374 22.731 ( -4.078 0.779 0.000) 4.152 ======================= Grid point 247 (39/84) ======================= q-point: (-0.23 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.722 ( 15.043 5.012 3.842) 16.315 0.889 ( 11.032 -7.024 -5.901) 14.348 1.388 ( 10.050 -7.610 6.420) 14.146 2.335 ( -15.777 6.157 -2.765) 17.160 2.673 ( -10.675 3.595 -2.742) 11.593 2.838 ( -11.186 -2.676 1.662) 11.621 5.574 ( 6.258 -0.801 0.450) 6.325 5.739 ( 8.037 0.796 -0.701) 8.107 7.034 ( 1.796 -0.420 1.758) 2.548 7.061 ( 0.989 -2.192 0.136) 2.409 7.919 ( -6.104 2.890 -1.520) 6.923 20.507 ( 1.633 -0.313 0.243) 1.681 21.774 ( 3.866 2.722 -0.363) 4.742 21.850 ( 4.627 -1.226 -0.124) 4.788 22.731 ( -4.481 0.291 -0.563) 4.525 ======================= Grid point 260 (40/84) ======================= q-point: (-0.38 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.910 ( 15.512 -3.273 -0.000) 15.853 1.239 ( 7.194 -6.702 -0.000) 9.832 1.641 ( 5.074 -3.591 -0.000) 6.216 1.977 ( -11.534 4.827 0.000) 12.504 2.405 ( -11.136 4.809 0.000) 12.130 2.776 ( -7.876 -2.896 0.000) 8.391 5.677 ( 4.967 -0.561 -0.000) 4.998 5.807 ( 4.979 1.339 -0.000) 5.156 7.062 ( 0.241 -0.802 -0.000) 0.837 7.111 ( 2.292 -0.387 -0.000) 2.325 7.744 ( -5.683 3.636 0.000) 6.747 20.532 ( 1.153 -0.113 -0.000) 1.159 21.737 ( 3.227 2.987 -0.000) 4.398 21.952 ( 3.616 -1.412 -0.000) 3.882 22.663 ( -3.773 0.786 0.000) 3.854 ======================= Grid point 261 (41/84) ======================= q-point: (-0.31 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.908 ( 15.991 0.110 3.059) 16.281 1.129 ( 9.159 -6.744 -2.443) 11.633 1.597 ( 6.912 -4.808 2.895) 8.903 2.037 ( -14.721 4.897 -1.684) 15.605 2.462 ( -11.418 4.024 -0.809) 12.133 2.726 ( -10.857 -3.742 0.131) 11.484 5.671 ( 6.234 -0.330 0.105) 6.244 5.823 ( 6.532 1.897 -1.054) 6.883 7.062 ( 0.900 -0.450 1.147) 1.526 7.104 ( 2.022 -1.337 0.649) 2.510 7.785 ( -6.458 3.368 -1.324) 7.403 20.532 ( 1.456 -0.109 0.188) 1.472 21.786 ( 3.990 3.384 -0.077) 5.233 21.935 ( 4.763 -1.258 0.342) 4.938 22.660 ( -4.599 0.596 -1.362) 4.833 ======================= Grid point 262 (42/84) ======================= q-point: (-0.23 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.982 ( 14.093 -1.070 1.070) 14.174 1.009 ( 12.484 -1.975 1.975) 12.792 1.586 ( 6.691 -4.625 4.625) 9.356 2.060 ( -16.023 3.742 -3.742) 16.874 2.488 ( -10.284 2.526 -2.526) 10.886 2.696 ( -12.663 -2.374 2.374) 13.100 5.670 ( 6.629 -0.158 0.158) 6.632 5.829 ( 7.105 1.775 -1.775) 7.535 7.072 ( 0.559 -0.687 0.687) 1.121 7.095 ( 2.508 -1.611 1.611) 3.389 7.799 ( -6.704 2.529 -2.529) 7.599 20.533 ( 1.546 -0.182 0.182) 1.567 21.812 ( 3.815 1.851 -1.851) 4.627 21.928 ( 5.685 -0.813 0.813) 5.801 22.653 ( -4.939 1.153 -1.153) 5.201 ======================= Grid point 274 (43/84) ======================= q-point: (-0.46 0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.130 ( 10.395 0.415 -0.000) 10.403 1.434 ( 6.626 -7.169 -0.000) 9.762 1.620 ( -5.953 5.171 0.000) 7.885 1.859 ( -2.816 -1.990 0.000) 3.448 2.222 ( -7.372 0.852 0.000) 7.421 2.727 ( -6.481 -4.646 0.000) 7.974 5.733 ( 3.640 1.445 -0.000) 3.917 5.839 ( 3.303 2.263 -0.000) 4.004 7.064 ( -0.442 -0.218 0.000) 0.493 7.153 ( 2.621 0.324 -0.000) 2.641 7.640 ( -3.386 1.089 0.000) 3.557 20.544 ( 0.753 0.299 -0.000) 0.810 21.740 ( 3.177 3.110 -0.000) 4.446 22.005 ( 2.198 0.062 -0.000) 2.199 22.614 ( -2.415 -0.406 0.000) 2.449 ======================= Grid point 275 (44/84) ======================= q-point: (-0.38 0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.138 ( 14.246 -0.822 1.997) 14.409 1.337 ( 7.126 -6.738 0.123) 9.808 1.676 ( -2.016 2.285 0.224) 3.056 1.827 ( -7.632 -1.045 -1.154) 7.789 2.256 ( -10.087 2.620 1.195) 10.490 2.646 ( -9.583 -5.499 -0.960) 11.090 5.750 ( 5.489 1.151 -0.227) 5.613 5.868 ( 4.739 2.972 -1.282) 5.739 7.070 ( 0.046 0.072 0.850) 0.855 7.159 ( 3.144 -0.912 1.325) 3.532 7.656 ( -5.542 2.271 -1.253) 6.119 20.549 ( 1.122 0.254 0.132) 1.158 21.792 ( 3.985 3.728 0.069) 5.457 22.010 ( 3.977 -0.276 1.058) 4.124 22.594 ( -3.851 0.001 -2.158) 4.414 ======================= Grid point 276 (45/84) ======================= q-point: (-0.31 0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.173 ( 13.635 -0.379 4.319) 14.307 1.247 ( 9.935 -6.105 0.021) 11.661 1.695 ( 2.290 -0.744 1.242) 2.709 1.805 ( -13.534 1.348 -2.208) 13.779 2.313 ( -9.461 2.368 0.878) 9.792 2.564 ( -12.196 -4.359 0.294) 12.954 5.759 ( 6.436 0.814 -0.514) 6.508 5.884 ( 5.512 3.048 -2.422) 6.748 7.083 ( 0.340 -0.084 0.774) 0.849 7.163 ( 3.306 -2.016 2.077) 4.394 7.666 ( -6.712 2.648 -2.248) 7.558 20.553 ( 1.287 0.104 0.066) 1.293 21.832 ( 3.686 2.785 -1.215) 4.777 22.024 ( 5.978 -0.725 1.532) 6.214 22.565 ( -4.924 1.170 -2.568) 5.675 ======================= Grid point 287 (46/84) ======================= q-point: (-0.46 0.54 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.262 ( 6.721 6.721 1.213) 9.582 1.523 ( -2.685 -2.685 1.408) 4.050 1.523 ( 0.622 0.622 -0.389) 0.961 1.809 ( -3.170 -3.170 -1.676) 4.786 2.155 ( -3.567 -3.567 2.171) 5.492 2.616 ( -7.639 -7.639 -1.318) 10.883 5.783 ( 3.597 3.597 -0.356) 5.100 5.878 ( 3.583 3.583 -1.371) 5.250 7.068 ( 0.120 0.120 0.872) 0.888 7.194 ( 1.428 1.428 1.625) 2.593 7.594 ( -1.802 -1.802 -1.335) 2.877 20.555 ( 0.694 0.694 0.107) 0.987 21.793 ( 3.904 3.904 0.118) 5.523 22.042 ( 1.918 1.918 1.463) 3.081 22.564 ( -1.921 -1.921 -2.567) 3.738 ======================= Grid point 289 (47/84) ======================= q-point: (-0.38 0.54 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.347 ( 10.511 1.766 2.412) 10.928 1.439 ( 4.756 -6.157 1.560) 7.935 1.590 ( -7.666 2.962 0.338) 8.225 1.738 ( -2.912 -1.961 -2.369) 4.236 2.179 ( -6.035 -0.221 4.314) 7.422 2.487 ( -10.035 -7.183 -1.582) 12.442 5.819 ( 5.371 2.771 -0.931) 6.115 5.901 ( 4.054 3.834 -2.788) 6.238 7.086 ( 0.240 0.212 0.968) 1.020 7.233 ( 3.024 -0.703 2.954) 4.286 7.555 ( -4.932 0.320 -2.506) 5.541 20.565 ( 0.919 0.502 -0.012) 1.047 21.840 ( 3.516 3.252 -0.962) 4.884 22.100 ( 4.707 1.344 3.047) 5.766 22.495 ( -3.660 -0.550 -4.263) 5.646 ======================= Grid point 290 (48/84) ======================= q-point: (-0.31 0.54 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.382 ( 5.326 -4.444 4.444) 8.238 1.400 ( 10.800 -1.032 1.032) 10.898 1.614 ( -9.083 0.179 -0.179) 9.086 1.705 ( -1.252 1.430 -1.430) 2.378 2.227 ( -5.909 -2.234 2.234) 6.701 2.408 ( -11.902 -2.474 2.474) 12.406 5.833 ( 6.108 1.716 -1.716) 6.572 5.908 ( 4.081 3.704 -3.704) 6.641 7.095 ( 0.220 -0.337 0.337) 0.525 7.250 ( 4.081 -2.789 2.789) 5.675 7.539 ( -6.561 2.298 -2.298) 7.322 20.568 ( 0.989 0.249 -0.249) 1.050 21.856 ( 3.146 2.134 -2.134) 4.359 22.139 ( 6.725 -1.594 1.594) 7.093 22.454 ( -5.099 2.810 -2.810) 6.464 ======================= Grid point 303 (49/84) ======================= q-point: (-0.38 0.62 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.452 ( -7.044 -7.044 4.691) 11.011 1.489 ( 5.498 5.498 0.492) 7.791 1.570 ( 2.578 2.578 0.782) 3.729 1.662 ( -1.614 -1.614 -3.476) 4.159 2.204 ( -2.744 -2.744 7.425) 8.378 2.333 ( -8.323 -8.323 -1.156) 11.827 5.871 ( 4.395 4.395 -1.771) 6.463 5.904 ( 3.533 3.533 -4.211) 6.534 7.099 ( -0.003 -0.003 0.533) 0.533 7.323 ( 1.519 1.519 4.699) 5.166 7.452 ( -2.927 -2.927 -3.770) 5.598 20.574 ( 0.626 0.626 -0.304) 0.936 21.862 ( 2.679 2.679 -1.927) 4.250 22.219 ( 3.754 3.754 4.579) 7.010 22.377 ( -2.176 -2.176 -5.997) 6.740 ======================= Grid point 393 (50/84) ======================= q-point: ( 0.15 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.904 ( 8.448 8.448 8.448) 14.633 0.904 ( 8.448 8.448 8.448) 14.633 1.700 ( 2.087 2.087 2.087) 3.614 2.287 ( -5.198 -5.198 -5.198) 9.004 2.287 ( -5.198 -5.198 -5.198) 9.004 2.864 ( -4.544 -4.544 -4.544) 7.870 5.653 ( 1.543 1.543 1.543) 2.673 5.653 ( 1.543 1.543 1.543) 2.673 7.132 ( 1.495 1.495 1.495) 2.589 7.132 ( 1.495 1.495 1.495) 2.589 7.755 ( -4.264 -4.264 -4.264) 7.385 20.534 ( 0.694 0.694 0.694) 1.201 21.823 ( 1.986 1.986 1.986) 3.440 21.823 ( 1.986 1.986 1.986) 3.440 22.614 ( -4.117 -4.117 -4.117) 7.131 ======================= Grid point 394 (51/84) ======================= q-point: ( 0.23 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.102 ( 8.326 6.362 6.362) 12.258 1.181 ( 1.950 9.454 9.454) 13.512 1.710 ( -0.467 -1.268 -1.268) 1.854 2.086 ( 3.693 -5.963 -5.963) 9.206 2.247 ( -6.494 -0.535 -0.535) 6.538 2.723 ( -4.691 -5.176 -5.176) 8.694 5.678 ( 0.997 0.815 0.815) 1.524 5.702 ( -0.966 1.265 1.265) 2.032 7.161 ( 2.843 0.795 0.795) 3.057 7.192 ( 1.731 2.567 2.567) 4.021 7.633 ( -3.839 -4.283 -4.283) 7.171 20.550 ( 0.511 0.429 0.429) 0.793 21.838 ( 5.093 0.436 0.436) 5.130 21.931 ( -0.682 4.111 4.111) 5.853 22.491 ( -5.236 -4.419 -4.419) 8.153 ======================= Grid point 395 (52/84) ======================= q-point: ( 0.31 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.234 ( 5.705 2.575 2.575) 6.768 1.411 ( -0.440 6.176 6.176) 8.745 1.639 ( -1.969 -3.275 -3.275) 5.033 1.968 ( 5.899 -2.215 -2.215) 6.678 2.251 ( -0.892 0.494 0.494) 1.133 2.601 ( -6.885 -2.779 -2.779) 7.927 5.695 ( -0.006 0.323 0.323) 0.457 5.725 ( -1.594 0.388 0.388) 1.686 7.176 ( 3.582 0.262 0.262) 3.601 7.263 ( 2.715 1.978 1.978) 3.898 7.529 ( -4.098 -2.560 -2.560) 5.468 20.558 ( 0.405 0.140 0.140) 0.451 21.846 ( 5.308 0.159 0.159) 5.313 22.034 ( 0.837 2.555 2.555) 3.709 22.384 ( -7.223 -2.622 -2.622) 8.119 ======================= Grid point 402 (53/84) ======================= q-point: (-0.15 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.643 ( 12.175 -0.000 -0.000) 12.175 0.643 ( 12.175 -0.000 -0.000) 12.175 0.971 ( 16.170 -0.000 -0.000) 16.170 2.717 ( -15.388 0.000 0.000) 15.388 2.905 ( -10.803 0.000 0.000) 10.803 2.905 ( -10.803 0.000 0.000) 10.803 5.473 ( 6.005 -0.000 -0.000) 6.005 5.629 ( 9.207 -0.000 -0.000) 9.207 6.987 ( 1.968 -0.000 -0.000) 1.968 6.987 ( 1.968 -0.000 -0.000) 1.968 8.057 ( -5.384 0.000 0.000) 5.384 20.475 ( 1.723 -0.000 -0.000) 1.723 21.773 ( 3.888 -0.000 -0.000) 3.888 21.773 ( 3.888 -0.000 -0.000) 3.888 22.787 ( -3.865 0.000 0.000) 3.865 ======================= Grid point 407 (54/84) ======================= q-point: ( 0.23 0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.277 ( 4.498 4.498 4.064) 7.548 1.339 ( 3.411 3.411 8.107) 9.434 1.648 ( -3.173 -3.173 -3.589) 5.746 2.043 ( 4.342 4.342 -7.777) 9.909 2.229 ( -1.896 -1.896 6.049) 6.617 2.569 ( -5.352 -5.352 -5.997) 9.657 5.695 ( 0.094 0.094 0.621) 0.635 5.708 ( -0.670 -0.670 1.076) 1.434 7.205 ( 2.939 2.939 -0.762) 4.226 7.264 ( 1.650 1.650 4.405) 4.984 7.518 ( -3.768 -3.768 -4.204) 6.787 20.560 ( 0.264 0.264 0.201) 0.424 21.896 ( 3.996 3.996 -1.738) 5.912 22.011 ( 0.778 0.778 7.071) 7.156 22.349 ( -5.400 -5.400 -4.744) 8.991 ======================= Grid point 408 (55/84) ======================= q-point: ( 0.31 0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.334 ( 4.585 -0.636 0.636) 4.673 1.465 ( 0.503 -1.452 1.452) 2.114 1.558 ( -4.493 0.362 -0.362) 4.522 2.016 ( 7.552 5.428 -5.428) 10.768 2.293 ( 1.903 -3.944 3.944) 5.893 2.457 ( -8.620 1.029 -1.029) 8.742 5.700 ( -0.205 -0.665 0.665) 0.963 5.711 ( -1.286 -0.509 0.509) 1.474 7.220 ( 3.699 1.830 -1.830) 4.514 7.331 ( 2.768 -1.958 1.958) 3.915 7.439 ( -4.922 0.760 -0.760) 5.038 20.564 ( 0.213 0.026 -0.026) 0.216 21.910 ( 5.113 2.428 -2.428) 6.159 22.098 ( 2.168 -3.519 3.519) 5.428 22.248 ( -8.155 0.439 -0.439) 8.178 ======================= Grid point 415 (56/84) ======================= q-point: (-0.23 0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.770 ( 13.256 5.166 -0.000) 14.228 0.851 ( 10.802 -5.075 -0.000) 11.935 1.236 ( 13.973 -5.779 -0.000) 15.121 2.445 ( -16.607 5.405 0.000) 17.464 2.728 ( -12.520 1.656 0.000) 12.629 2.771 ( -12.309 -3.713 0.000) 12.857 5.566 ( 7.012 -0.093 -0.000) 7.012 5.755 ( 9.054 0.638 -0.000) 9.076 7.017 ( 2.148 -0.144 -0.000) 2.153 7.030 ( 1.784 -1.818 -0.000) 2.548 7.962 ( -6.392 1.578 0.000) 6.584 20.502 ( 1.880 -0.133 -0.000) 1.884 21.816 ( 4.620 2.276 -0.000) 5.150 21.838 ( 4.612 -0.653 -0.000) 4.658 22.731 ( -4.545 -0.407 0.000) 4.563 ======================= Grid point 429 (57/84) ======================= q-point: (-0.31 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.907 ( 14.707 2.677 -0.000) 14.949 1.064 ( 8.660 -5.520 -0.000) 10.269 1.495 ( 10.678 -5.662 -0.000) 12.086 2.129 ( -16.414 5.660 0.000) 17.363 2.514 ( -13.354 2.704 0.000) 13.625 2.658 ( -12.633 -5.133 0.000) 13.636 5.669 ( 7.437 0.056 -0.000) 7.437 5.858 ( 7.951 1.846 -0.000) 8.162 7.049 ( 1.839 -0.160 -0.000) 1.846 7.079 ( 1.750 -1.668 -0.000) 2.418 7.837 ( -7.022 2.597 0.000) 7.487 20.530 ( 1.816 -0.033 -0.000) 1.816 21.841 ( 5.027 3.769 -0.000) 6.283 21.917 ( 4.924 -0.922 -0.000) 5.010 22.669 ( -4.899 -0.293 0.000) 4.908 ======================= Grid point 430 (58/84) ======================= q-point: (-0.23 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.972 ( 11.794 0.038 -0.038) 11.794 0.978 ( 11.336 -0.448 0.448) 11.354 1.455 ( 11.497 -4.020 4.020) 12.826 2.173 ( -17.271 3.905 -3.905) 18.132 2.538 ( -12.984 1.069 -1.069) 13.072 2.611 ( -13.850 -3.257 3.257) 14.595 5.670 ( 7.765 0.121 -0.121) 7.767 5.872 ( 8.456 1.128 -1.128) 8.605 7.055 ( 1.663 -0.477 0.477) 1.794 7.060 ( 2.300 -0.864 0.864) 2.604 7.855 ( -7.222 1.393 -1.393) 7.485 20.530 ( 1.931 -0.038 0.038) 1.931 21.872 ( 4.959 2.006 -2.006) 5.714 21.910 ( 5.398 -0.439 0.439) 5.433 22.665 ( -4.992 -0.104 0.104) 4.994 ======================= Grid point 443 (59/84) ======================= q-point: (-0.38 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.109 ( 15.086 -0.891 -0.000) 15.113 1.249 ( 6.509 -5.722 -0.000) 8.667 1.673 ( 5.120 -2.138 -0.000) 5.549 1.848 ( -13.650 2.578 0.000) 13.891 2.286 ( -12.814 2.888 0.000) 13.135 2.565 ( -11.965 -6.479 0.000) 13.607 5.766 ( 7.151 0.939 -0.000) 7.212 5.922 ( 6.243 3.282 -0.000) 7.053 7.067 ( 0.889 0.360 -0.000) 0.959 7.133 ( 2.786 -1.553 -0.000) 3.189 7.700 ( -6.867 2.581 0.000) 7.336 20.552 ( 1.559 0.266 -0.000) 1.581 21.854 ( 5.175 4.590 -0.000) 6.917 21.996 ( 4.565 -0.526 -0.000) 4.595 22.605 ( -4.626 -0.348 0.000) 4.640 ======================= Grid point 444 (60/84) ======================= q-point: (-0.31 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.120 ( 12.252 -0.044 2.505) 12.505 1.174 ( 8.496 -4.543 -0.297) 9.639 1.643 ( 7.544 -2.933 1.593) 8.250 1.878 ( -16.079 3.661 -2.457) 16.672 2.333 ( -12.666 2.209 0.957) 12.892 2.480 ( -13.629 -5.734 1.051) 14.824 5.776 ( 7.927 0.714 -0.360) 7.967 5.955 ( 7.086 2.736 -1.520) 7.746 7.077 ( 1.305 0.296 0.460) 1.415 7.115 ( 2.610 -1.837 0.838) 3.299 7.725 ( -7.554 2.136 -1.202) 7.941 20.555 ( 1.770 0.165 -0.033) 1.778 21.902 ( 5.072 3.597 -1.807) 6.475 21.997 ( 5.641 -0.563 0.953) 5.749 22.594 ( -5.088 -0.054 -0.664) 5.131 ======================= Grid point 456 (61/84) ======================= q-point: (-0.46 0.46 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.312 ( 11.690 1.260 -0.000) 11.757 1.414 ( 4.024 -6.703 -0.000) 7.818 1.592 ( -7.323 4.281 0.000) 8.482 1.772 ( -4.194 -3.294 0.000) 5.333 2.111 ( -7.404 -0.234 0.000) 7.408 2.511 ( -10.402 -8.357 0.000) 13.343 5.833 ( 5.816 3.027 -0.000) 6.556 5.944 ( 4.689 4.234 -0.000) 6.318 7.069 ( 0.655 0.721 -0.000) 0.974 7.190 ( 2.476 -0.410 -0.000) 2.510 7.592 ( -4.694 0.121 0.000) 4.696 20.565 ( 1.158 0.694 -0.000) 1.350 21.859 ( 5.162 4.996 -0.000) 7.184 22.050 ( 3.151 0.959 -0.000) 3.294 22.559 ( -3.361 -1.436 0.000) 3.655 ======================= Grid point 457 (62/84) ======================= q-point: (-0.38 0.46 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.297 ( 6.833 -3.938 1.183) 7.975 1.349 ( 8.608 -4.137 1.792) 9.717 1.634 ( -10.110 2.401 -0.880) 10.428 1.736 ( -0.708 -0.926 -0.539) 1.285 2.142 ( -9.269 1.609 2.416) 9.713 2.393 ( -12.061 -7.707 -0.258) 14.316 5.865 ( 7.297 2.130 -0.608) 7.626 5.992 ( 5.367 4.251 -1.786) 7.076 7.084 ( 0.977 0.823 0.393) 1.337 7.183 ( 2.994 -1.930 1.367) 3.815 7.595 ( -6.792 1.392 -1.195) 7.036 20.573 ( 1.438 0.541 -0.090) 1.539 21.916 ( 5.044 4.439 -1.765) 6.947 22.075 ( 4.952 0.416 2.016) 5.363 22.529 ( -4.470 -0.625 -1.707) 4.826 ======================= Grid point 458 (63/84) ======================= q-point: (-0.31 0.46 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.272 ( 3.537 -3.177 3.177) 5.718 1.334 ( 10.103 -3.417 3.417) 11.200 1.643 ( -11.582 1.578 -1.578) 11.795 1.728 ( 2.564 0.348 -0.348) 2.611 2.189 ( -9.490 -0.588 0.588) 9.526 2.319 ( -13.084 -3.582 3.582) 14.030 5.876 ( 7.786 1.324 -1.324) 8.008 6.010 ( 5.617 3.364 -3.364) 7.361 7.094 ( 0.998 0.228 -0.228) 1.048 7.178 ( 3.223 -2.280 2.280) 4.559 7.596 ( -7.566 1.744 -1.744) 7.958 20.577 ( 1.527 0.307 -0.307) 1.588 21.933 ( 4.617 3.202 -3.202) 6.467 22.098 ( 6.166 -1.252 1.252) 6.415 22.509 ( -5.085 1.107 -1.107) 5.320 ======================= Grid point 470 (64/84) ======================= q-point: (-0.46 0.54 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.392 ( -6.528 -6.528 0.244) 9.235 1.446 ( 4.747 4.747 1.149) 6.811 1.568 ( 3.377 3.377 0.041) 4.776 1.690 ( -5.916 -5.916 0.753) 8.400 2.065 ( -2.129 -2.129 2.190) 3.723 2.361 ( -9.873 -9.873 -0.620) 13.977 5.906 ( 5.015 5.015 -0.681) 7.124 5.996 ( 4.605 4.605 -1.917) 6.788 7.085 ( 0.961 0.961 0.412) 1.420 7.227 ( 0.805 0.805 1.820) 2.147 7.527 ( -2.908 -2.908 -1.424) 4.352 20.580 ( 0.999 0.999 -0.114) 1.418 21.920 ( 4.859 4.859 -1.751) 7.092 22.110 ( 2.810 2.810 2.695) 4.802 22.499 ( -2.592 -2.592 -2.355) 4.358 ======================= Grid point 472 (65/84) ======================= q-point: (-0.38 0.54 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.305 ( -7.277 -6.226 2.303) 9.850 1.504 ( 5.691 -1.056 3.134) 6.582 1.565 ( 1.698 -3.065 1.117) 3.678 1.693 ( -3.791 3.470 -0.953) 5.227 2.093 ( -4.427 -0.572 3.827) 5.879 2.230 ( -10.323 -7.263 0.043) 12.622 5.949 ( 6.725 3.271 -1.645) 7.657 6.020 ( 4.164 4.585 -3.780) 7.256 7.100 ( 0.813 0.664 -0.007) 1.049 7.259 ( 3.070 -1.831 3.371) 4.913 7.478 ( -6.232 0.044 -2.215) 6.615 20.588 ( 1.151 0.715 -0.391) 1.411 21.946 ( 4.237 3.845 -3.095) 6.505 22.189 ( 5.311 0.818 3.528) 6.428 22.431 ( -4.283 -0.306 -3.425) 5.493 ======================= Grid point 486 (66/84) ======================= q-point: (-0.38 -0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.255 ( -6.527 -6.527 6.527) 11.304 1.596 ( -3.540 -3.540 0.564) 5.038 1.596 ( -1.556 -1.556 4.532) 5.038 1.636 ( 4.446 4.446 -4.446) 7.701 2.121 ( -5.524 -5.524 1.428) 7.942 2.121 ( -2.793 -2.793 6.889) 7.942 6.004 ( 3.450 3.450 -5.685) 7.492 6.004 ( 4.940 4.940 -2.706) 7.492 7.106 ( 0.469 0.469 -0.469) 0.812 7.361 ( -3.386 -3.386 -3.422) 5.885 7.361 ( 1.153 1.153 5.655) 5.885 20.594 ( 0.777 0.777 -0.777) 1.346 21.953 ( 3.667 3.667 -3.667) 6.351 22.315 ( -2.154 -2.154 -5.338) 6.146 22.315 ( 2.840 2.840 4.652) 6.146 ======================= Grid point 591 (67/84) ======================= q-point: ( 0.23 0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.404 ( 2.808 2.808 2.808) 4.864 1.404 ( 2.808 2.808 2.808) 4.864 1.539 ( -4.274 -4.274 -4.274) 7.403 2.196 ( 2.783 2.783 2.783) 4.821 2.196 ( 2.783 2.783 2.783) 4.821 2.399 ( -6.334 -6.334 -6.334) 10.970 5.696 ( -0.102 -0.102 -0.102) 0.176 5.696 ( -0.102 -0.102 -0.102) 0.176 7.297 ( 2.043 2.043 2.043) 3.539 7.297 ( 2.043 2.043 2.043) 3.539 7.412 ( -3.682 -3.682 -3.682) 6.378 20.565 ( 0.088 0.088 0.088) 0.152 22.026 ( 2.639 2.639 2.639) 4.570 22.026 ( 2.639 2.639 2.639) 4.570 22.193 ( -5.433 -5.433 -5.433) 9.410 ======================= Grid point 598 (68/84) ======================= q-point: (-0.23 0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.973 ( 10.720 -0.000 -0.000) 10.720 0.973 ( 10.720 -0.000 -0.000) 10.720 1.394 ( 13.739 -0.000 -0.000) 13.739 2.241 ( -18.147 0.000 0.000) 18.147 2.552 ( -13.797 0.000 0.000) 13.797 2.552 ( -13.797 0.000 0.000) 13.797 5.672 ( 8.040 -0.000 -0.000) 8.040 5.888 ( 8.922 -0.000 -0.000) 8.922 7.048 ( 2.250 -0.000 -0.000) 2.250 7.048 ( 2.250 -0.000 -0.000) 2.250 7.875 ( -7.418 0.000 0.000) 7.418 20.529 ( 2.056 -0.000 -0.000) 2.056 21.904 ( 5.298 -0.000 -0.000) 5.298 21.904 ( 5.298 -0.000 -0.000) 5.298 22.660 ( -4.967 0.000 0.000) 4.967 ======================= Grid point 612 (69/84) ======================= q-point: (-0.31 0.31 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.104 ( 9.527 0.306 -0.000) 9.531 1.126 ( 7.705 -2.594 -0.000) 8.130 1.591 ( 10.999 -2.170 -0.000) 11.211 1.953 ( -18.057 3.439 0.000) 18.381 2.349 ( -13.512 1.265 0.000) 13.571 2.394 ( -13.701 -4.620 0.000) 14.459 5.787 ( 8.557 0.451 -0.000) 8.569 5.997 ( 7.973 1.605 -0.000) 8.133 7.077 ( 2.004 0.248 -0.000) 2.019 7.088 ( 2.205 -1.181 -0.000) 2.501 7.757 ( -8.044 1.172 0.000) 8.129 20.558 ( 2.012 0.107 -0.000) 2.015 21.963 ( 5.644 2.465 -0.000) 6.159 21.983 ( 5.536 -0.289 -0.000) 5.543 22.592 ( -5.140 -0.414 0.000) 5.157 ======================= Grid point 626 (70/84) ======================= q-point: (-0.38 0.38 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.236 ( 3.720 -3.379 -0.000) 5.026 1.267 ( 7.334 -4.775 -0.000) 8.752 1.674 ( -14.614 2.067 0.000) 14.760 1.732 ( 5.070 -0.157 -0.000) 5.072 2.151 ( -10.332 1.997 0.000) 10.524 2.291 ( -12.309 -6.662 0.000) 13.996 5.895 ( 8.412 1.435 -0.000) 8.534 6.062 ( 6.386 3.603 -0.000) 7.332 7.094 ( 1.540 0.872 -0.000) 1.770 7.144 ( 2.478 -2.145 -0.000) 3.278 7.624 ( -7.944 1.444 0.000) 8.074 20.581 ( 1.764 0.422 -0.000) 1.814 21.996 ( 5.727 4.182 -0.000) 7.092 22.062 ( 5.124 0.027 -0.000) 5.124 22.529 ( -4.844 -0.750 0.000) 4.902 ======================= Grid point 627 (71/84) ======================= q-point: (-0.31 0.38 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.207 ( 3.021 -1.460 1.460) 3.659 1.235 ( 5.374 -3.082 3.082) 6.920 1.688 ( -16.462 1.438 -1.438) 16.587 1.731 ( 7.750 -0.002 0.002) 7.750 2.183 ( -10.575 0.024 -0.024) 10.575 2.225 ( -12.040 -2.725 2.725) 12.642 5.905 ( 8.751 0.719 -0.719) 8.810 6.088 ( 6.785 2.029 -2.029) 7.367 7.103 ( 1.646 0.303 -0.303) 1.701 7.127 ( 2.329 -1.305 1.305) 2.972 7.634 ( -8.360 0.913 -0.913) 8.459 20.584 ( 1.870 0.207 -0.207) 1.893 22.020 ( 5.383 2.622 -2.622) 6.537 22.070 ( 5.775 -0.680 0.680) 5.854 22.521 ( -5.019 -0.085 0.085) 5.020 ======================= Grid point 639 (72/84) ======================= q-point: (-0.46 0.46 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.292 ( -5.182 -6.614 0.000) 8.403 1.450 ( 3.915 -4.746 -0.000) 6.153 1.525 ( -5.159 -5.202 0.000) 7.326 1.698 ( -3.099 6.634 0.000) 7.322 2.046 ( -1.914 0.479 0.000) 1.973 2.237 ( -10.155 -8.181 0.000) 13.041 5.972 ( 7.060 3.604 -0.000) 7.927 6.079 ( 4.911 4.929 -0.000) 6.958 7.099 ( 1.355 1.278 -0.000) 1.863 7.207 ( 1.881 -1.541 -0.000) 2.432 7.513 ( -5.952 -0.704 0.000) 5.994 20.594 ( 1.357 0.873 -0.000) 1.614 22.009 ( 5.576 5.130 -0.000) 7.577 22.116 ( 3.705 1.450 -0.000) 3.978 22.485 ( -3.689 -1.817 0.000) 4.112 ======================= Grid point 640 (73/84) ======================= q-point: (-0.38 0.46 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.217 ( -6.963 -3.691 0.353) 7.889 1.362 ( 1.050 -8.480 4.453) 9.635 1.505 ( -9.053 -2.050 1.960) 9.487 1.775 ( 2.243 4.588 -1.388) 5.293 2.066 ( -3.799 0.825 1.367) 4.121 2.140 ( -8.677 -5.200 0.005) 10.116 6.006 ( 8.160 2.146 -0.961) 8.492 6.128 ( 5.131 4.192 -2.326) 7.022 7.114 ( 1.318 0.949 -0.223) 1.640 7.190 ( 2.495 -2.533 1.768) 3.971 7.506 ( -7.753 0.637 -0.884) 7.829 20.603 ( 1.539 0.600 -0.274) 1.674 22.047 ( 4.996 3.857 -3.100) 7.032 22.154 ( 5.234 0.243 2.314) 5.728 22.457 ( -4.484 -0.523 -1.029) 4.630 ======================= Grid point 653 (74/84) ======================= q-point: (-0.46 0.54 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.177 ( -8.348 -8.348 -0.630) 11.822 1.455 ( -4.073 -4.073 3.284) 6.630 1.464 ( -9.746 -9.746 5.909) 14.997 1.726 ( 6.403 6.403 -1.421) 9.165 2.043 ( 0.179 0.179 0.205) 0.325 2.116 ( -6.263 -6.263 -0.317) 8.862 6.056 ( 5.498 5.498 -0.956) 7.834 6.127 ( 4.566 4.566 -2.541) 6.939 7.116 ( 1.187 1.187 -0.218) 1.692 7.239 ( 0.080 0.080 2.514) 2.517 7.432 ( -3.775 -3.775 -1.360) 5.509 20.609 ( 1.082 1.082 -0.300) 1.559 22.055 ( 4.546 4.546 -3.275) 7.216 22.194 ( 2.977 2.977 3.609) 5.545 22.425 ( -2.629 -2.629 -2.111) 4.275 ======================= Grid point 655 (75/84) ======================= q-point: (-0.38 0.54 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.104 ( -9.871 -3.925 3.925) 11.324 1.427 ( -5.510 -8.988 8.988) 13.854 1.457 ( -7.533 -6.037 6.037) 11.386 1.769 ( 3.678 4.702 -4.702) 7.600 2.051 ( -0.963 -0.343 0.343) 1.078 2.062 ( -3.509 -1.369 1.369) 4.007 6.090 ( 7.097 2.612 -2.612) 8.001 6.140 ( 3.536 4.504 -4.504) 7.285 7.123 ( 0.961 0.721 -0.721) 1.401 7.265 ( 2.745 -3.299 3.299) 5.414 7.388 ( -6.910 0.677 -0.677) 6.976 20.615 ( 1.154 0.697 -0.697) 1.518 22.061 ( 4.318 3.892 -3.892) 6.996 22.258 ( 4.903 -1.749 1.749) 5.492 22.375 ( -4.330 1.387 -1.387) 4.754 ======================= Grid point 801 (76/84) ======================= q-point: (-0.31 0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.187 ( 2.912 -0.000 -0.000) 2.912 1.187 ( 2.912 -0.000 -0.000) 2.912 1.711 ( -19.310 0.000 0.000) 19.310 1.731 ( 10.050 -0.000 -0.000) 10.050 2.184 ( -10.766 0.000 0.000) 10.766 2.184 ( -10.766 0.000 0.000) 10.766 5.915 ( 9.036 -0.000 -0.000) 9.036 6.118 ( 7.245 -0.000 -0.000) 7.245 7.108 ( 1.928 -0.000 -0.000) 1.928 7.108 ( 1.928 -0.000 -0.000) 1.928 7.647 ( -8.674 0.000 0.000) 8.674 20.587 ( 1.983 -0.000 -0.000) 1.983 22.061 ( 5.634 -0.000 -0.000) 5.634 22.061 ( 5.634 -0.000 -0.000) 5.634 22.517 ( -5.016 0.000 0.000) 5.016 ======================= Grid point 814 (77/84) ======================= q-point: (-0.38 0.38 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.184 ( -5.424 -1.235 0.000) 5.563 1.218 ( -3.611 -5.711 0.000) 6.757 1.457 ( -16.539 -2.186 0.000) 16.683 1.839 ( 6.481 2.594 -0.000) 6.981 2.065 ( -4.548 0.523 0.000) 4.578 2.086 ( -6.269 -2.483 0.000) 6.743 6.035 ( 8.856 1.045 -0.000) 8.917 6.193 ( 5.855 2.507 -0.000) 6.369 7.128 ( 1.577 0.635 -0.000) 1.700 7.146 ( 1.795 -1.744 -0.000) 2.503 7.520 ( -8.594 0.473 0.000) 8.607 20.611 ( 1.737 0.328 -0.000) 1.768 22.121 ( 5.304 2.324 -0.000) 5.791 22.136 ( 5.098 0.193 -0.000) 5.102 22.453 ( -4.528 -0.525 0.000) 4.559 ======================= Grid point 828 (78/84) ======================= q-point: (-0.46 0.46 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.092 ( -10.579 -4.941 0.000) 11.676 1.248 ( -9.902 -11.526 0.000) 15.196 1.343 ( -10.471 -7.522 0.000) 12.893 1.836 ( 4.825 6.776 -0.000) 8.318 2.048 ( 0.652 -0.180 -0.000) 0.676 2.059 ( -3.151 -2.377 0.000) 3.947 6.124 ( 7.446 3.234 -0.000) 8.118 6.212 ( 4.325 4.576 -0.000) 6.297 7.136 ( 1.325 1.111 -0.000) 1.729 7.202 ( 1.264 -2.297 -0.000) 2.622 7.408 ( -6.838 -1.157 0.000) 6.935 20.625 ( 1.315 0.803 -0.000) 1.541 22.147 ( 4.752 3.868 -0.000) 6.127 22.190 ( 3.687 1.411 -0.000) 3.947 22.410 ( -3.414 -1.550 0.000) 3.749 ======================= Grid point 829 (79/84) ======================= q-point: (-0.38 0.46 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.044 ( -12.329 -0.289 0.289) 12.335 1.177 ( -9.085 -7.542 7.542) 14.011 1.281 ( -13.810 -5.930 5.930) 16.157 1.890 ( 4.412 3.680 -3.680) 6.823 2.038 ( -1.083 -0.457 0.457) 1.261 2.047 ( 0.144 -0.379 0.379) 0.555 6.147 ( 8.109 1.370 -1.370) 8.337 6.246 ( 4.348 2.839 -2.839) 5.918 7.143 ( 1.141 0.613 -0.613) 1.433 7.185 ( 1.737 -2.191 2.191) 3.552 7.400 ( -7.941 0.186 -0.186) 7.945 20.631 ( 1.395 0.406 -0.406) 1.509 22.161 ( 4.350 2.894 -2.894) 5.973 22.219 ( 4.531 -0.961 0.961) 4.730 22.394 ( -3.860 0.042 -0.042) 3.861 ======================= Grid point 842 (80/84) ======================= q-point: (-0.46 0.54 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.944 ( -7.857 -7.857 0.381) 11.118 1.171 ( -10.582 -10.582 9.687) 17.828 1.224 ( -11.327 -11.327 5.302) 16.873 1.888 ( 4.978 4.978 -3.043) 7.670 2.040 ( 0.039 0.039 0.403) 0.407 2.054 ( 0.388 0.388 -0.786) 0.958 6.207 ( 5.061 5.061 -1.209) 7.258 6.245 ( 3.703 3.703 -3.256) 6.167 7.146 ( 0.885 0.885 -0.672) 1.421 7.234 ( -0.396 -0.396 3.482) 3.526 7.321 ( -4.013 -4.013 -1.072) 5.775 20.638 ( 0.914 0.914 -0.435) 1.364 22.170 ( 3.617 3.617 -3.372) 6.127 22.268 ( 2.182 2.182 3.313) 4.527 22.357 ( -2.101 -2.101 -1.887) 3.520 ======================= Grid point 1008 (81/84) ======================= q-point: (-0.38 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.062 ( -11.001 0.000 0.000) 11.001 1.062 ( -11.001 0.000 0.000) 11.001 1.173 ( -18.389 0.000 0.000) 18.389 1.953 ( 5.739 -0.000 -0.000) 5.739 2.032 ( -0.415 0.000 0.000) 0.415 2.032 ( -0.415 0.000 0.000) 0.415 6.166 ( 8.483 -0.000 -0.000) 8.483 6.288 ( 4.746 -0.000 -0.000) 4.746 7.153 ( 1.218 -0.000 -0.000) 1.218 7.153 ( 1.218 -0.000 -0.000) 1.218 7.402 ( -8.395 0.000 0.000) 8.395 20.637 ( 1.479 -0.000 -0.000) 1.479 22.206 ( 4.396 -0.000 -0.000) 4.396 22.206 ( 4.396 -0.000 -0.000) 4.396 22.391 ( -3.779 0.000 0.000) 3.779 ======================= Grid point 1024 (82/84) ======================= q-point: (-0.46 0.46 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.881 ( -11.704 -1.955 0.000) 11.866 0.947 ( -12.212 -7.698 0.000) 14.436 1.026 ( -14.326 -10.141 0.000) 17.552 1.979 ( 4.016 4.199 -0.000) 5.810 2.039 ( 1.003 0.402 -0.000) 1.080 2.058 ( 1.228 -0.872 -0.000) 1.506 6.264 ( 6.802 1.985 -0.000) 7.085 6.321 ( 3.171 3.091 -0.000) 4.428 7.163 ( 0.865 0.534 -0.000) 1.017 7.184 ( 0.819 -2.065 -0.000) 2.221 7.296 ( -6.666 -0.873 0.000) 6.723 20.651 ( 1.032 0.493 -0.000) 1.143 22.245 ( 3.292 1.942 -0.000) 3.822 22.254 ( 3.011 0.843 -0.000) 3.127 22.350 ( -2.627 -0.810 0.000) 2.749 ======================= Grid point 1038 (83/84) ======================= q-point: (-0.46 -0.46 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.764 ( -4.269 -4.269 4.269) 7.394 0.898 ( -10.338 -10.338 7.317) 16.349 0.898 ( -8.324 -8.324 11.345) 16.349 2.002 ( 3.073 3.073 -3.073) 5.323 2.061 ( 0.087 0.087 -1.051) 1.058 2.061 ( 0.729 0.729 0.234) 1.058 6.329 ( 2.124 2.124 -3.946) 4.959 6.329 ( 3.339 3.339 -1.517) 4.959 7.166 ( 0.551 0.551 -0.551) 0.955 7.219 ( -2.884 -2.884 -0.601) 4.122 7.219 ( -0.560 -0.560 4.045) 4.122 20.659 ( 0.524 0.524 -0.524) 0.908 22.255 ( 2.346 2.346 -2.346) 4.064 22.310 ( -1.143 -1.143 -1.694) 2.341 22.310 ( 0.748 0.748 2.088) 2.341 ======================= Grid point 1221 (84/84) ======================= q-point: (-0.46 0.46 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.732 ( -8.837 0.000 0.000) 8.837 0.732 ( -8.837 0.000 0.000) 8.837 0.741 ( -10.149 0.000 0.000) 10.149 2.057 ( 1.779 -0.000 -0.000) 1.779 2.061 ( 1.097 -0.000 -0.000) 1.097 2.061 ( 1.097 -0.000 -0.000) 1.097 6.359 ( 4.298 -0.000 -0.000) 4.298 6.379 ( 1.661 -0.000 -0.000) 1.661 7.175 ( 0.404 -0.000 -0.000) 0.404 7.175 ( 0.404 -0.000 -0.000) 0.404 7.210 ( -4.303 0.000 0.000) 4.303 20.666 ( 0.557 -0.000 -0.000) 0.557 22.294 ( 1.671 -0.000 -0.000) 1.671 22.294 ( 1.671 -0.000 -0.000) 1.671 22.316 ( -1.413 0.000 0.000) 1.413 =================== 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 3/32955 10.0 2.339 2.339 2.339 0.000 -0.000 -0.000 3/32955 20.0 1.969 1.969 1.969 0.000 -0.000 -0.000 3/32955 30.0 1.392 1.392 1.392 0.000 -0.000 -0.000 3/32955 40.0 1.090 1.090 1.090 0.000 -0.000 -0.000 3/32955 50.0 0.916 0.916 0.916 0.000 -0.000 -0.000 3/32955 60.0 0.806 0.806 0.806 0.000 -0.000 -0.000 3/32955 70.0 0.728 0.728 0.728 0.000 -0.000 -0.000 3/32955 80.0 0.670 0.670 0.670 0.000 -0.000 -0.000 3/32955 90.0 0.623 0.623 0.623 0.000 -0.000 -0.000 3/32955 100.0 0.583 0.583 0.583 0.000 -0.000 -0.000 3/32955 110.0 0.549 0.549 0.549 0.000 -0.000 -0.000 3/32955 120.0 0.519 0.519 0.519 0.000 -0.000 -0.000 3/32955 130.0 0.493 0.493 0.493 0.000 -0.000 -0.000 3/32955 140.0 0.470 0.470 0.470 0.000 -0.000 -0.000 3/32955 150.0 0.449 0.449 0.449 0.000 -0.000 -0.000 3/32955 160.0 0.430 0.430 0.430 0.000 -0.000 -0.000 3/32955 170.0 0.414 0.414 0.414 0.000 -0.000 -0.000 3/32955 180.0 0.399 0.399 0.399 0.000 -0.000 -0.000 3/32955 190.0 0.385 0.385 0.385 0.000 -0.000 -0.000 3/32955 200.0 0.373 0.373 0.373 0.000 -0.000 -0.000 3/32955 210.0 0.362 0.362 0.362 0.000 -0.000 -0.000 3/32955 220.0 0.352 0.352 0.352 0.000 -0.000 -0.000 3/32955 230.0 0.343 0.343 0.343 0.000 -0.000 -0.000 3/32955 240.0 0.334 0.334 0.334 0.000 -0.000 -0.000 3/32955 250.0 0.327 0.327 0.327 0.000 -0.000 -0.000 3/32955 260.0 0.319 0.319 0.319 0.000 -0.000 -0.000 3/32955 270.0 0.312 0.312 0.312 0.000 -0.000 -0.000 3/32955 280.0 0.306 0.306 0.306 0.000 -0.000 -0.000 3/32955 290.0 0.300 0.300 0.300 0.000 -0.000 -0.000 3/32955 300.0 0.294 0.294 0.294 0.000 -0.000 -0.000 3/32955 310.0 0.289 0.289 0.289 0.000 -0.000 -0.000 3/32955 320.0 0.283 0.283 0.283 0.000 -0.000 -0.000 3/32955 330.0 0.278 0.278 0.278 0.000 -0.000 -0.000 3/32955 340.0 0.273 0.273 0.273 0.000 -0.000 -0.000 3/32955 350.0 0.269 0.269 0.269 0.000 -0.000 -0.000 3/32955 360.0 0.264 0.264 0.264 0.000 -0.000 -0.000 3/32955 370.0 0.260 0.260 0.260 0.000 -0.000 -0.000 3/32955 380.0 0.256 0.256 0.256 0.000 -0.000 -0.000 3/32955 390.0 0.252 0.252 0.252 0.000 -0.000 -0.000 3/32955 400.0 0.248 0.248 0.248 0.000 -0.000 -0.000 3/32955 410.0 0.244 0.244 0.244 0.000 -0.000 -0.000 3/32955 420.0 0.241 0.241 0.241 0.000 -0.000 -0.000 3/32955 430.0 0.237 0.237 0.237 0.000 -0.000 -0.000 3/32955 440.0 0.234 0.234 0.234 0.000 -0.000 -0.000 3/32955 450.0 0.230 0.230 0.230 0.000 -0.000 -0.000 3/32955 460.0 0.227 0.227 0.227 0.000 -0.000 -0.000 3/32955 470.0 0.224 0.224 0.224 0.000 -0.000 -0.000 3/32955 480.0 0.221 0.221 0.221 0.000 -0.000 -0.000 3/32955 490.0 0.218 0.218 0.218 0.000 -0.000 -0.000 3/32955 500.0 0.215 0.215 0.215 0.000 -0.000 -0.000 3/32955 510.0 0.212 0.212 0.212 0.000 -0.000 -0.000 3/32955 520.0 0.209 0.209 0.209 0.000 -0.000 -0.000 3/32955 530.0 0.206 0.206 0.206 0.000 -0.000 -0.000 3/32955 540.0 0.204 0.204 0.204 0.000 -0.000 -0.000 3/32955 550.0 0.201 0.201 0.201 0.000 -0.000 -0.000 3/32955 560.0 0.199 0.199 0.199 0.000 -0.000 -0.000 3/32955 570.0 0.196 0.196 0.196 0.000 -0.000 -0.000 3/32955 580.0 0.194 0.194 0.194 0.000 -0.000 -0.000 3/32955 590.0 0.191 0.191 0.191 0.000 -0.000 -0.000 3/32955 600.0 0.189 0.189 0.189 0.000 -0.000 -0.000 3/32955 610.0 0.187 0.187 0.187 0.000 -0.000 -0.000 3/32955 620.0 0.185 0.185 0.185 0.000 -0.000 -0.000 3/32955 630.0 0.182 0.182 0.182 0.000 -0.000 -0.000 3/32955 640.0 0.180 0.180 0.180 0.000 -0.000 -0.000 3/32955 650.0 0.178 0.178 0.178 0.000 -0.000 -0.000 3/32955 660.0 0.176 0.176 0.176 0.000 -0.000 -0.000 3/32955 670.0 0.174 0.174 0.174 0.000 -0.000 -0.000 3/32955 680.0 0.172 0.172 0.172 0.000 -0.000 -0.000 3/32955 690.0 0.170 0.170 0.170 0.000 -0.000 -0.000 3/32955 700.0 0.168 0.168 0.168 0.000 -0.000 -0.000 3/32955 710.0 0.167 0.167 0.167 0.000 -0.000 -0.000 3/32955 720.0 0.165 0.165 0.165 0.000 -0.000 -0.000 3/32955 730.0 0.163 0.163 0.163 0.000 -0.000 -0.000 3/32955 740.0 0.161 0.161 0.161 0.000 -0.000 -0.000 3/32955 750.0 0.160 0.160 0.160 0.000 -0.000 -0.000 3/32955 760.0 0.158 0.158 0.158 0.000 -0.000 -0.000 3/32955 770.0 0.156 0.156 0.156 0.000 -0.000 -0.000 3/32955 780.0 0.155 0.155 0.155 0.000 -0.000 -0.000 3/32955 790.0 0.153 0.153 0.153 0.000 -0.000 -0.000 3/32955 800.0 0.152 0.152 0.152 0.000 -0.000 -0.000 3/32955 810.0 0.150 0.150 0.150 0.000 -0.000 -0.000 3/32955 820.0 0.149 0.149 0.149 0.000 -0.000 -0.000 3/32955 830.0 0.147 0.147 0.147 0.000 -0.000 -0.000 3/32955 840.0 0.146 0.146 0.146 0.000 -0.000 -0.000 3/32955 850.0 0.145 0.145 0.145 0.000 -0.000 -0.000 3/32955 860.0 0.143 0.143 0.143 0.000 -0.000 -0.000 3/32955 870.0 0.142 0.142 0.142 0.000 -0.000 -0.000 3/32955 880.0 0.141 0.141 0.141 0.000 -0.000 -0.000 3/32955 890.0 0.139 0.139 0.139 0.000 -0.000 -0.000 3/32955 900.0 0.138 0.138 0.138 0.000 -0.000 -0.000 3/32955 910.0 0.137 0.137 0.137 0.000 -0.000 -0.000 3/32955 920.0 0.136 0.136 0.136 0.000 -0.000 -0.000 3/32955 930.0 0.134 0.134 0.134 0.000 -0.000 -0.000 3/32955 940.0 0.133 0.133 0.133 0.000 -0.000 -0.000 3/32955 950.0 0.132 0.132 0.132 0.000 -0.000 -0.000 3/32955 960.0 0.131 0.131 0.131 0.000 -0.000 -0.000 3/32955 970.0 0.130 0.130 0.130 0.000 -0.000 -0.000 3/32955 980.0 0.129 0.129 0.129 0.000 -0.000 -0.000 3/32955 990.0 0.128 0.128 0.128 0.000 -0.000 -0.000 3/32955 1000.0 0.126 0.126 0.126 0.000 -0.000 -0.000 3/32955 Thermal conductivity related properties were written into "kappa-m131313.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:35:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|