----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 06:38:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] 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: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.818557010000000 4.818557010000000 4.818557010000000 b 4.818557010000000 -4.818557010000000 4.818557010000000 c 4.818557010000000 4.818557010000000 -4.818557010000000 Atomic positions (fractional): *1 O 0.74517451679949 0.22881597189093 0.22881597189093 15.999 2 O 0.51635854490856 0.77118402810907 0.00000000000000 15.999 3 O 0.51635854490856 0.00000000000000 0.77118402810907 15.999 4 O 0.22881597189093 0.74517451679949 0.22881597189093 15.999 5 O 0.00000000000000 0.77118402810907 0.51635854490856 15.999 6 O 0.00000000000000 0.51635854490856 0.77118402810907 15.999 7 O 0.25482548320051 0.48364145509144 0.48364145509144 15.999 8 O 0.48364145509144 0.25482548320051 0.48364145509144 15.999 9 O 0.48364145509144 0.48364145509144 0.25482548320051 15.999 10 O 0.77118402810907 0.00000000000000 0.51635854490856 15.999 11 O 0.77118402810907 0.51635854490856 0.00000000000000 15.999 12 O 0.22881597189093 0.22881597189093 0.74517451679949 15.999 *13 Na 0.27814421069286 0.52507180506410 0.00000000000000 22.990 14 Na 0.27814421069286 0.00000000000000 0.52507180506410 22.990 15 Na 0.75307240562876 0.47492819493590 0.47492819493590 22.990 16 Na 0.47492819493590 0.47492819493590 0.75307240562876 22.990 17 Na 0.72185578930714 0.72185578930714 0.24692759437124 22.990 18 Na 0.52507180506410 0.27814421069286 0.00000000000000 22.990 19 Na 0.52507180506410 0.00000000000000 0.27814421069286 22.990 20 Na 0.72185578930714 0.24692759437124 0.72185578930714 22.990 21 Na 0.00000000000000 0.27814421069286 0.52507180506410 22.990 22 Na 0.00000000000000 0.52507180506410 0.27814421069286 22.990 23 Na 0.24692759437124 0.72185578930714 0.72185578930714 22.990 24 Na 0.47492819493590 0.75307240562876 0.47492819493590 22.990 *25 Bi 0.28198559266604 0.28198559266604 0.28198559266604 208.980 26 Bi 0.00000000000000 0.00000000000000 0.71801440733396 208.980 27 Bi 0.71801440733396 0.00000000000000 0.00000000000000 208.980 28 Bi 0.00000000000000 0.71801440733396 0.00000000000000 208.980 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.637114020000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.637114020000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.637114020000000 Atomic positions (fractional): *1 O 0.35622871349119 0.87258725839975 0.87258725839975 15.999 > 1 2 O 0.12741274160025 0.87258725839975 0.64377128650882 15.999 > 2 3 O 0.12741274160025 0.64377128650882 0.87258725839975 15.999 > 3 4 O 0.87258725839975 0.35622871349119 0.87258725839975 15.999 > 4 5 O 0.14377128650882 0.37258725839975 0.62741274160025 15.999 > 5 6 O 0.64377128650882 0.12741274160025 0.87258725839975 15.999 > 6 7 O 0.35622871349119 0.12741274160025 0.12741274160025 15.999 > 7 8 O 0.12741274160025 0.35622871349119 0.12741274160025 15.999 > 8 9 O 0.12741274160025 0.12741274160025 0.35622871349119 15.999 > 9 10 O 0.37258725839975 0.14377128650882 0.62741274160025 15.999 > 10 11 O 0.87258725839975 0.12741274160025 0.64377128650882 15.999 > 11 12 O 0.37258725839975 0.37258725839975 0.85622871349118 15.999 > 12 13 O 0.85622871349118 0.37258725839975 0.37258725839975 15.999 > 1 14 O 0.62741274160025 0.37258725839975 0.14377128650882 15.999 > 2 15 O 0.62741274160025 0.14377128650882 0.37258725839975 15.999 > 3 16 O 0.37258725839975 0.85622871349118 0.37258725839975 15.999 > 4 17 O 0.64377128650882 0.87258725839975 0.12741274160025 15.999 > 5 18 O 0.14377128650882 0.62741274160025 0.37258725839975 15.999 > 6 19 O 0.85622871349118 0.62741274160025 0.62741274160025 15.999 > 7 20 O 0.62741274160025 0.85622871349118 0.62741274160025 15.999 > 8 21 O 0.62741274160025 0.62741274160025 0.85622871349118 15.999 > 9 22 O 0.87258725839975 0.64377128650882 0.12741274160025 15.999 > 10 23 O 0.37258725839975 0.62741274160025 0.14377128650882 15.999 > 11 24 O 0.87258725839975 0.87258725839975 0.35622871349119 15.999 > 12 *25 Na 0.12346379718562 0.87653620281438 0.40160800787848 22.990 > 13 26 Na 0.12346379718562 0.40160800787848 0.87653620281438 22.990 > 14 27 Na 0.59839199212152 0.87653620281438 0.87653620281438 22.990 > 15 28 Na 0.37653620281438 0.37653620281438 0.09839199212152 22.990 > 16 29 Na 0.12346379718562 0.12346379718562 0.59839199212152 22.990 > 17 30 Na 0.87653620281438 0.12346379718562 0.40160800787848 22.990 > 18 31 Na 0.37653620281438 0.90160800787848 0.62346379718562 22.990 > 19 32 Na 0.12346379718562 0.59839199212152 0.12346379718562 22.990 > 20 33 Na 0.40160800787848 0.12346379718562 0.87653620281438 22.990 > 21 34 Na 0.90160800787848 0.37653620281438 0.62346379718562 22.990 > 22 35 Na 0.59839199212152 0.12346379718562 0.12346379718562 22.990 > 23 36 Na 0.87653620281438 0.59839199212152 0.87653620281438 22.990 > 24 37 Na 0.62346379718562 0.37653620281438 0.90160800787848 22.990 > 13 38 Na 0.62346379718562 0.90160800787848 0.37653620281438 22.990 > 14 39 Na 0.09839199212152 0.37653620281438 0.37653620281438 22.990 > 15 40 Na 0.87653620281438 0.87653620281438 0.59839199212152 22.990 > 16 41 Na 0.62346379718562 0.62346379718562 0.09839199212152 22.990 > 17 42 Na 0.37653620281438 0.62346379718562 0.90160800787848 22.990 > 18 43 Na 0.87653620281438 0.40160800787848 0.12346379718562 22.990 > 19 44 Na 0.62346379718562 0.09839199212152 0.62346379718562 22.990 > 20 45 Na 0.90160800787848 0.62346379718562 0.37653620281438 22.990 > 21 46 Na 0.40160800787848 0.87653620281438 0.12346379718562 22.990 > 22 47 Na 0.09839199212152 0.62346379718562 0.62346379718562 22.990 > 23 48 Na 0.37653620281438 0.09839199212152 0.37653620281438 22.990 > 24 *49 Bi 0.14099279633302 0.14099279633302 0.14099279633302 208.980 > 25 50 Bi 0.35900720366698 0.35900720366698 0.64099279633302 208.980 > 26 51 Bi 0.14099279633302 0.85900720366698 0.85900720366698 208.980 > 27 52 Bi 0.85900720366698 0.14099279633302 0.85900720366698 208.980 > 28 53 Bi 0.64099279633302 0.64099279633302 0.64099279633302 208.980 > 25 54 Bi 0.85900720366698 0.85900720366698 0.14099279633302 208.980 > 26 55 Bi 0.64099279633302 0.35900720366698 0.35900720366698 208.980 > 27 56 Bi 0.35900720366698 0.64099279633302 0.35900720366698 208.980 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.637114020000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.637114020000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.637114020000000 Atomic positions (fractional): *1 O 0.35622871349119 0.87258725839975 0.87258725839975 15.999 > 1 2 O 0.12741274160025 0.87258725839975 0.64377128650882 15.999 > 2 3 O 0.12741274160025 0.64377128650882 0.87258725839975 15.999 > 3 4 O 0.87258725839975 0.35622871349119 0.87258725839975 15.999 > 4 5 O 0.14377128650882 0.37258725839975 0.62741274160025 15.999 > 5 6 O 0.64377128650882 0.12741274160025 0.87258725839975 15.999 > 6 7 O 0.35622871349119 0.12741274160025 0.12741274160025 15.999 > 7 8 O 0.12741274160025 0.35622871349119 0.12741274160025 15.999 > 8 9 O 0.12741274160025 0.12741274160025 0.35622871349119 15.999 > 9 10 O 0.37258725839975 0.14377128650882 0.62741274160025 15.999 > 10 11 O 0.87258725839975 0.12741274160025 0.64377128650882 15.999 > 11 12 O 0.37258725839975 0.37258725839975 0.85622871349118 15.999 > 12 13 O 0.85622871349118 0.37258725839975 0.37258725839975 15.999 > 1 14 O 0.62741274160025 0.37258725839975 0.14377128650882 15.999 > 2 15 O 0.62741274160025 0.14377128650882 0.37258725839975 15.999 > 3 16 O 0.37258725839975 0.85622871349118 0.37258725839975 15.999 > 4 17 O 0.64377128650882 0.87258725839975 0.12741274160025 15.999 > 5 18 O 0.14377128650882 0.62741274160025 0.37258725839975 15.999 > 6 19 O 0.85622871349118 0.62741274160025 0.62741274160025 15.999 > 7 20 O 0.62741274160025 0.85622871349118 0.62741274160025 15.999 > 8 21 O 0.62741274160025 0.62741274160025 0.85622871349118 15.999 > 9 22 O 0.87258725839975 0.64377128650882 0.12741274160025 15.999 > 10 23 O 0.37258725839975 0.62741274160025 0.14377128650882 15.999 > 11 24 O 0.87258725839975 0.87258725839975 0.35622871349119 15.999 > 12 *25 Na 0.12346379718562 0.87653620281438 0.40160800787848 22.990 > 13 26 Na 0.12346379718562 0.40160800787848 0.87653620281438 22.990 > 14 27 Na 0.59839199212152 0.87653620281438 0.87653620281438 22.990 > 15 28 Na 0.37653620281438 0.37653620281438 0.09839199212152 22.990 > 16 29 Na 0.12346379718562 0.12346379718562 0.59839199212152 22.990 > 17 30 Na 0.87653620281438 0.12346379718562 0.40160800787848 22.990 > 18 31 Na 0.37653620281438 0.90160800787848 0.62346379718562 22.990 > 19 32 Na 0.12346379718562 0.59839199212152 0.12346379718562 22.990 > 20 33 Na 0.40160800787848 0.12346379718562 0.87653620281438 22.990 > 21 34 Na 0.90160800787848 0.37653620281438 0.62346379718562 22.990 > 22 35 Na 0.59839199212152 0.12346379718562 0.12346379718562 22.990 > 23 36 Na 0.87653620281438 0.59839199212152 0.87653620281438 22.990 > 24 37 Na 0.62346379718562 0.37653620281438 0.90160800787848 22.990 > 13 38 Na 0.62346379718562 0.90160800787848 0.37653620281438 22.990 > 14 39 Na 0.09839199212152 0.37653620281438 0.37653620281438 22.990 > 15 40 Na 0.87653620281438 0.87653620281438 0.59839199212152 22.990 > 16 41 Na 0.62346379718562 0.62346379718562 0.09839199212152 22.990 > 17 42 Na 0.37653620281438 0.62346379718562 0.90160800787848 22.990 > 18 43 Na 0.87653620281438 0.40160800787848 0.12346379718562 22.990 > 19 44 Na 0.62346379718562 0.09839199212152 0.62346379718562 22.990 > 20 45 Na 0.90160800787848 0.62346379718562 0.37653620281438 22.990 > 21 46 Na 0.40160800787848 0.87653620281438 0.12346379718562 22.990 > 22 47 Na 0.09839199212152 0.62346379718562 0.62346379718562 22.990 > 23 48 Na 0.37653620281438 0.09839199212152 0.37653620281438 22.990 > 24 *49 Bi 0.14099279633302 0.14099279633302 0.14099279633302 208.980 > 25 50 Bi 0.35900720366698 0.35900720366698 0.64099279633302 208.980 > 26 51 Bi 0.14099279633302 0.85900720366698 0.85900720366698 208.980 > 27 52 Bi 0.85900720366698 0.14099279633302 0.85900720366698 208.980 > 28 53 Bi 0.64099279633302 0.64099279633302 0.64099279633302 208.980 > 25 54 Bi 0.85900720366698 0.85900720366698 0.14099279633302 208.980 > 26 55 Bi 0.64099279633302 0.35900720366698 0.35900720366698 208.980 > 27 56 Bi 0.35900720366698 0.64099279633302 0.35900720366698 208.980 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.6245713 0.0000000 0.0000000 0.0000000 3.6245713 0.0000000 0.0000000 0.0000000 3.6245713 -------------------------- Born effective charges -------------------------- 1 O -2.7420356 0.0037191 0.0037191 -0.0799266 -1.2629960 -0.0250284 -0.0799266 -0.0250284 -1.2629960 2 O -1.2629960 0.0250284 -0.0799266 0.0250284 -1.2629960 0.0799266 0.0037191 -0.0037191 -2.7420356 3 O -1.2629960 -0.0799266 0.0250284 0.0037191 -2.7420356 -0.0037191 0.0250284 0.0799266 -1.2629960 4 O -1.2629960 -0.0799266 -0.0250284 0.0037191 -2.7420356 0.0037191 -0.0250284 -0.0799266 -1.2629960 5 O -2.7420356 -0.0037191 0.0037191 0.0799266 -1.2629960 0.0250284 -0.0799266 0.0250284 -1.2629960 6 O -2.7420356 0.0037191 -0.0037191 -0.0799266 -1.2629960 0.0250284 0.0799266 0.0250284 -1.2629960 7 O -2.7420356 -0.0037191 -0.0037191 0.0799266 -1.2629960 -0.0250284 0.0799266 -0.0250284 -1.2629960 8 O -1.2629960 0.0799266 -0.0250284 -0.0037191 -2.7420356 -0.0037191 -0.0250284 0.0799266 -1.2629960 9 O -1.2629960 -0.0250284 0.0799266 -0.0250284 -1.2629960 0.0799266 -0.0037191 -0.0037191 -2.7420356 10 O -1.2629960 0.0799266 0.0250284 -0.0037191 -2.7420356 0.0037191 0.0250284 -0.0799266 -1.2629960 11 O -1.2629960 0.0250284 0.0799266 0.0250284 -1.2629960 -0.0799266 -0.0037191 0.0037191 -2.7420356 12 O -1.2629960 -0.0250284 -0.0799266 -0.0250284 -1.2629960 -0.0799266 0.0037191 0.0037191 -2.7420356 13 Na 1.0392174 -0.1577378 0.0301367 -0.1577378 1.0392174 -0.0301367 0.1589793 -0.1589793 1.1662294 14 Na 1.0392174 0.0301367 -0.1577378 0.1589793 1.1662294 -0.1589793 -0.1577378 -0.0301367 1.0392174 15 Na 1.1662294 0.1589793 0.1589793 0.0301367 1.0392174 0.1577378 0.0301367 0.1577378 1.0392174 16 Na 1.0392174 0.1577378 0.0301367 0.1577378 1.0392174 0.0301367 0.1589793 0.1589793 1.1662294 17 Na 1.0392174 0.1577378 -0.0301367 0.1577378 1.0392174 -0.0301367 -0.1589793 -0.1589793 1.1662294 18 Na 1.0392174 -0.1577378 -0.0301367 -0.1577378 1.0392174 0.0301367 -0.1589793 0.1589793 1.1662294 19 Na 1.0392174 -0.0301367 -0.1577378 -0.1589793 1.1662294 0.1589793 -0.1577378 0.0301367 1.0392174 20 Na 1.0392174 -0.0301367 0.1577378 -0.1589793 1.1662294 -0.1589793 0.1577378 -0.0301367 1.0392174 21 Na 1.1662294 0.1589793 -0.1589793 0.0301367 1.0392174 -0.1577378 -0.0301367 -0.1577378 1.0392174 22 Na 1.1662294 -0.1589793 0.1589793 -0.0301367 1.0392174 -0.1577378 0.0301367 -0.1577378 1.0392174 23 Na 1.1662294 -0.1589793 -0.1589793 -0.0301367 1.0392174 0.1577378 -0.0301367 0.1577378 1.0392174 24 Na 1.0392174 0.0301367 0.1577378 0.1589793 1.1662294 0.1589793 0.1577378 0.0301367 1.0392174 25 Bi 2.0233633 -0.0851255 -0.0851255 -0.0851255 2.0233633 -0.0851255 -0.0851255 -0.0851255 2.0233633 26 Bi 2.0233633 -0.0851255 0.0851255 -0.0851255 2.0233633 0.0851255 0.0851255 0.0851255 2.0233633 27 Bi 2.0233633 0.0851255 0.0851255 0.0851255 2.0233633 -0.0851255 0.0851255 -0.0851255 2.0233633 28 Bi 2.0233633 0.0851255 -0.0851255 0.0851255 2.0233633 0.0851255 -0.0851255 0.0851255 2.0233633 ---------------------------------------------------------------------------- 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: 168/168 Permutation basis: 8382/8382 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 338 Number of blocks in projector: 338 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: 210 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 128 Use standard eigh solver. Tree of FC basis block matrices: - (338, 326), data: False |-- (128, 123), data: True |-- (210, 203), data: True ----- Solver_atoms: 1 -- 56 / 56 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 160 - Time: 0.156 Solver_block: 160 / 160 - Time: 0.094 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.253 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 168/168 Permutation basis: 8382/8382 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 338 Number of blocks in projector: 338 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: 210 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 128 Use standard eigh solver. Tree of FC basis block matrices: - (338, 326), data: False |-- (128, 123), data: True |-- (210, 203), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 06:38:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:38:24]------------------------- 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): [1 1 1] 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 -4.818557010000000 4.818557010000000 4.818557010000000 b 4.818557010000000 -4.818557010000000 4.818557010000000 c 4.818557010000000 4.818557010000000 -4.818557010000000 Atomic positions (fractional): 1 O 0.74517451679949 0.22881597189093 0.22881597189093 15.999 2 O 0.51635854490856 0.77118402810907 0.00000000000000 15.999 3 O 0.51635854490856 0.00000000000000 0.77118402810907 15.999 4 O 0.22881597189093 0.74517451679949 0.22881597189093 15.999 5 O 0.00000000000000 0.77118402810907 0.51635854490856 15.999 6 O 0.00000000000000 0.51635854490856 0.77118402810907 15.999 7 O 0.25482548320051 0.48364145509144 0.48364145509144 15.999 8 O 0.48364145509144 0.25482548320051 0.48364145509144 15.999 9 O 0.48364145509144 0.48364145509144 0.25482548320051 15.999 10 O 0.77118402810907 0.00000000000000 0.51635854490856 15.999 11 O 0.77118402810907 0.51635854490856 0.00000000000000 15.999 12 O 0.22881597189093 0.22881597189093 0.74517451679949 15.999 13 Na 0.27814421069286 0.52507180506410 0.00000000000000 22.990 14 Na 0.27814421069286 0.00000000000000 0.52507180506410 22.990 15 Na 0.75307240562876 0.47492819493590 0.47492819493590 22.990 16 Na 0.47492819493590 0.47492819493590 0.75307240562876 22.990 17 Na 0.72185578930714 0.72185578930714 0.24692759437124 22.990 18 Na 0.52507180506410 0.27814421069286 0.00000000000000 22.990 19 Na 0.52507180506410 0.00000000000000 0.27814421069286 22.990 20 Na 0.72185578930714 0.24692759437124 0.72185578930714 22.990 21 Na 0.00000000000000 0.27814421069286 0.52507180506410 22.990 22 Na 0.00000000000000 0.52507180506410 0.27814421069286 22.990 23 Na 0.24692759437124 0.72185578930714 0.72185578930714 22.990 24 Na 0.47492819493590 0.75307240562876 0.47492819493590 22.990 25 Bi 0.28198559266604 0.28198559266604 0.28198559266604 208.980 26 Bi 0.00000000000000 0.00000000000000 0.71801440733396 208.980 27 Bi 0.71801440733396 0.00000000000000 0.00000000000000 208.980 28 Bi 0.00000000000000 0.71801440733396 0.00000000000000 208.980 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.637114020000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.637114020000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.637114020000000 Atomic positions (fractional): 1 O 0.35622871349119 0.87258725839975 0.87258725839975 15.999 > 1 2 O 0.12741274160025 0.87258725839975 0.64377128650882 15.999 > 2 3 O 0.12741274160025 0.64377128650882 0.87258725839975 15.999 > 3 4 O 0.87258725839975 0.35622871349119 0.87258725839975 15.999 > 4 5 O 0.14377128650882 0.37258725839975 0.62741274160025 15.999 > 5 6 O 0.64377128650882 0.12741274160025 0.87258725839975 15.999 > 6 7 O 0.35622871349119 0.12741274160025 0.12741274160025 15.999 > 7 8 O 0.12741274160025 0.35622871349119 0.12741274160025 15.999 > 8 9 O 0.12741274160025 0.12741274160025 0.35622871349119 15.999 > 9 10 O 0.37258725839975 0.14377128650882 0.62741274160025 15.999 > 10 11 O 0.87258725839975 0.12741274160025 0.64377128650882 15.999 > 11 12 O 0.37258725839975 0.37258725839975 0.85622871349118 15.999 > 12 13 O 0.85622871349118 0.37258725839975 0.37258725839975 15.999 > 1 14 O 0.62741274160025 0.37258725839975 0.14377128650882 15.999 > 2 15 O 0.62741274160025 0.14377128650882 0.37258725839975 15.999 > 3 16 O 0.37258725839975 0.85622871349118 0.37258725839975 15.999 > 4 17 O 0.64377128650882 0.87258725839975 0.12741274160025 15.999 > 5 18 O 0.14377128650882 0.62741274160025 0.37258725839975 15.999 > 6 19 O 0.85622871349118 0.62741274160025 0.62741274160025 15.999 > 7 20 O 0.62741274160025 0.85622871349118 0.62741274160025 15.999 > 8 21 O 0.62741274160025 0.62741274160025 0.85622871349118 15.999 > 9 22 O 0.87258725839975 0.64377128650882 0.12741274160025 15.999 > 10 23 O 0.37258725839975 0.62741274160025 0.14377128650882 15.999 > 11 24 O 0.87258725839975 0.87258725839975 0.35622871349119 15.999 > 12 25 Na 0.12346379718562 0.87653620281438 0.40160800787848 22.990 > 25 26 Na 0.12346379718562 0.40160800787848 0.87653620281438 22.990 > 26 27 Na 0.59839199212152 0.87653620281438 0.87653620281438 22.990 > 27 28 Na 0.37653620281438 0.37653620281438 0.09839199212152 22.990 > 28 29 Na 0.12346379718562 0.12346379718562 0.59839199212152 22.990 > 29 30 Na 0.87653620281438 0.12346379718562 0.40160800787848 22.990 > 30 31 Na 0.37653620281438 0.90160800787848 0.62346379718562 22.990 > 31 32 Na 0.12346379718562 0.59839199212152 0.12346379718562 22.990 > 32 33 Na 0.40160800787848 0.12346379718562 0.87653620281438 22.990 > 33 34 Na 0.90160800787848 0.37653620281438 0.62346379718562 22.990 > 34 35 Na 0.59839199212152 0.12346379718562 0.12346379718562 22.990 > 35 36 Na 0.87653620281438 0.59839199212152 0.87653620281438 22.990 > 36 37 Na 0.62346379718562 0.37653620281438 0.90160800787848 22.990 > 25 38 Na 0.62346379718562 0.90160800787848 0.37653620281438 22.990 > 26 39 Na 0.09839199212152 0.37653620281438 0.37653620281438 22.990 > 27 40 Na 0.87653620281438 0.87653620281438 0.59839199212152 22.990 > 28 41 Na 0.62346379718562 0.62346379718562 0.09839199212152 22.990 > 29 42 Na 0.37653620281438 0.62346379718562 0.90160800787848 22.990 > 30 43 Na 0.87653620281438 0.40160800787848 0.12346379718562 22.990 > 31 44 Na 0.62346379718562 0.09839199212152 0.62346379718562 22.990 > 32 45 Na 0.90160800787848 0.62346379718562 0.37653620281438 22.990 > 33 46 Na 0.40160800787848 0.87653620281438 0.12346379718562 22.990 > 34 47 Na 0.09839199212152 0.62346379718562 0.62346379718562 22.990 > 35 48 Na 0.37653620281438 0.09839199212152 0.37653620281438 22.990 > 36 49 Bi 0.14099279633302 0.14099279633302 0.14099279633302 208.980 > 49 50 Bi 0.35900720366698 0.35900720366698 0.64099279633302 208.980 > 50 51 Bi 0.14099279633302 0.85900720366698 0.85900720366698 208.980 > 51 52 Bi 0.85900720366698 0.14099279633302 0.85900720366698 208.980 > 52 53 Bi 0.64099279633302 0.64099279633302 0.64099279633302 208.980 > 49 54 Bi 0.85900720366698 0.85900720366698 0.14099279633302 208.980 > 50 55 Bi 0.64099279633302 0.35900720366698 0.35900720366698 208.980 > 51 56 Bi 0.35900720366698 0.64099279633302 0.35900720366698 208.980 > 52 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.6245713 0.0000000 0.0000000 0.0000000 3.6245713 0.0000000 0.0000000 0.0000000 3.6245713 -------------------------- Born effective charges -------------------------- 1 O -2.7420356 0.0037191 0.0037191 -0.0799266 -1.2629960 -0.0250284 -0.0799266 -0.0250284 -1.2629960 2 O -1.2629960 0.0250284 -0.0799266 0.0250284 -1.2629960 0.0799266 0.0037191 -0.0037191 -2.7420356 3 O -1.2629960 -0.0799266 0.0250284 0.0037191 -2.7420356 -0.0037191 0.0250284 0.0799266 -1.2629960 4 O -1.2629960 -0.0799266 -0.0250284 0.0037191 -2.7420356 0.0037191 -0.0250284 -0.0799266 -1.2629960 5 O -2.7420356 -0.0037191 0.0037191 0.0799266 -1.2629960 0.0250284 -0.0799266 0.0250284 -1.2629960 6 O -2.7420356 0.0037191 -0.0037191 -0.0799266 -1.2629960 0.0250284 0.0799266 0.0250284 -1.2629960 7 O -2.7420356 -0.0037191 -0.0037191 0.0799266 -1.2629960 -0.0250284 0.0799266 -0.0250284 -1.2629960 8 O -1.2629960 0.0799266 -0.0250284 -0.0037191 -2.7420356 -0.0037191 -0.0250284 0.0799266 -1.2629960 9 O -1.2629960 -0.0250284 0.0799266 -0.0250284 -1.2629960 0.0799266 -0.0037191 -0.0037191 -2.7420356 10 O -1.2629960 0.0799266 0.0250284 -0.0037191 -2.7420356 0.0037191 0.0250284 -0.0799266 -1.2629960 11 O -1.2629960 0.0250284 0.0799266 0.0250284 -1.2629960 -0.0799266 -0.0037191 0.0037191 -2.7420356 12 O -1.2629960 -0.0250284 -0.0799266 -0.0250284 -1.2629960 -0.0799266 0.0037191 0.0037191 -2.7420356 13 Na 1.0392174 -0.1577378 0.0301367 -0.1577378 1.0392174 -0.0301367 0.1589793 -0.1589793 1.1662294 14 Na 1.0392174 0.0301367 -0.1577378 0.1589793 1.1662294 -0.1589793 -0.1577378 -0.0301367 1.0392174 15 Na 1.1662294 0.1589793 0.1589793 0.0301367 1.0392174 0.1577378 0.0301367 0.1577378 1.0392174 16 Na 1.0392174 0.1577378 0.0301367 0.1577378 1.0392174 0.0301367 0.1589793 0.1589793 1.1662294 17 Na 1.0392174 0.1577378 -0.0301367 0.1577378 1.0392174 -0.0301367 -0.1589793 -0.1589793 1.1662294 18 Na 1.0392174 -0.1577378 -0.0301367 -0.1577378 1.0392174 0.0301367 -0.1589793 0.1589793 1.1662294 19 Na 1.0392174 -0.0301367 -0.1577378 -0.1589793 1.1662294 0.1589793 -0.1577378 0.0301367 1.0392174 20 Na 1.0392174 -0.0301367 0.1577378 -0.1589793 1.1662294 -0.1589793 0.1577378 -0.0301367 1.0392174 21 Na 1.1662294 0.1589793 -0.1589793 0.0301367 1.0392174 -0.1577378 -0.0301367 -0.1577378 1.0392174 22 Na 1.1662294 -0.1589793 0.1589793 -0.0301367 1.0392174 -0.1577378 0.0301367 -0.1577378 1.0392174 23 Na 1.1662294 -0.1589793 -0.1589793 -0.0301367 1.0392174 0.1577378 -0.0301367 0.1577378 1.0392174 24 Na 1.0392174 0.0301367 0.1577378 0.1589793 1.1662294 0.1589793 0.1577378 0.0301367 1.0392174 25 Bi 2.0233633 -0.0851255 -0.0851255 -0.0851255 2.0233633 -0.0851255 -0.0851255 -0.0851255 2.0233633 26 Bi 2.0233633 -0.0851255 0.0851255 -0.0851255 2.0233633 0.0851255 0.0851255 0.0851255 2.0233633 27 Bi 2.0233633 0.0851255 0.0851255 0.0851255 2.0233633 -0.0851255 0.0851255 -0.0851255 2.0233633 28 Bi 2.0233633 0.0851255 -0.0851255 0.0851255 2.0233633 0.0851255 -0.0851255 0.0851255 2.0233633 ---------------------------------------------------------------------------- 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): [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xz) -0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:38:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:38:28]------------------------- 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): [1 1 1] 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 -4.818557010000000 4.818557010000000 4.818557010000000 b 4.818557010000000 -4.818557010000000 4.818557010000000 c 4.818557010000000 4.818557010000000 -4.818557010000000 Atomic positions (fractional): 1 O 0.74517451679949 0.22881597189093 0.22881597189093 15.999 2 O 0.51635854490856 0.77118402810907 0.00000000000000 15.999 3 O 0.51635854490856 0.00000000000000 0.77118402810907 15.999 4 O 0.22881597189093 0.74517451679949 0.22881597189093 15.999 5 O 0.00000000000000 0.77118402810907 0.51635854490856 15.999 6 O 0.00000000000000 0.51635854490856 0.77118402810907 15.999 7 O 0.25482548320051 0.48364145509144 0.48364145509144 15.999 8 O 0.48364145509144 0.25482548320051 0.48364145509144 15.999 9 O 0.48364145509144 0.48364145509144 0.25482548320051 15.999 10 O 0.77118402810907 0.00000000000000 0.51635854490856 15.999 11 O 0.77118402810907 0.51635854490856 0.00000000000000 15.999 12 O 0.22881597189093 0.22881597189093 0.74517451679949 15.999 13 Na 0.27814421069286 0.52507180506410 0.00000000000000 22.990 14 Na 0.27814421069286 0.00000000000000 0.52507180506410 22.990 15 Na 0.75307240562876 0.47492819493590 0.47492819493590 22.990 16 Na 0.47492819493590 0.47492819493590 0.75307240562876 22.990 17 Na 0.72185578930714 0.72185578930714 0.24692759437124 22.990 18 Na 0.52507180506410 0.27814421069286 0.00000000000000 22.990 19 Na 0.52507180506410 0.00000000000000 0.27814421069286 22.990 20 Na 0.72185578930714 0.24692759437124 0.72185578930714 22.990 21 Na 0.00000000000000 0.27814421069286 0.52507180506410 22.990 22 Na 0.00000000000000 0.52507180506410 0.27814421069286 22.990 23 Na 0.24692759437124 0.72185578930714 0.72185578930714 22.990 24 Na 0.47492819493590 0.75307240562876 0.47492819493590 22.990 25 Bi 0.28198559266604 0.28198559266604 0.28198559266604 208.980 26 Bi 0.00000000000000 0.00000000000000 0.71801440733396 208.980 27 Bi 0.71801440733396 0.00000000000000 0.00000000000000 208.980 28 Bi 0.00000000000000 0.71801440733396 0.00000000000000 208.980 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.637114020000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.637114020000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.637114020000000 Atomic positions (fractional): 1 O 0.35622871349119 0.87258725839975 0.87258725839975 15.999 > 1 2 O 0.12741274160025 0.87258725839975 0.64377128650882 15.999 > 2 3 O 0.12741274160025 0.64377128650882 0.87258725839975 15.999 > 3 4 O 0.87258725839975 0.35622871349119 0.87258725839975 15.999 > 4 5 O 0.14377128650882 0.37258725839975 0.62741274160025 15.999 > 5 6 O 0.64377128650882 0.12741274160025 0.87258725839975 15.999 > 6 7 O 0.35622871349119 0.12741274160025 0.12741274160025 15.999 > 7 8 O 0.12741274160025 0.35622871349119 0.12741274160025 15.999 > 8 9 O 0.12741274160025 0.12741274160025 0.35622871349119 15.999 > 9 10 O 0.37258725839975 0.14377128650882 0.62741274160025 15.999 > 10 11 O 0.87258725839975 0.12741274160025 0.64377128650882 15.999 > 11 12 O 0.37258725839975 0.37258725839975 0.85622871349118 15.999 > 12 13 O 0.85622871349118 0.37258725839975 0.37258725839975 15.999 > 1 14 O 0.62741274160025 0.37258725839975 0.14377128650882 15.999 > 2 15 O 0.62741274160025 0.14377128650882 0.37258725839975 15.999 > 3 16 O 0.37258725839975 0.85622871349118 0.37258725839975 15.999 > 4 17 O 0.64377128650882 0.87258725839975 0.12741274160025 15.999 > 5 18 O 0.14377128650882 0.62741274160025 0.37258725839975 15.999 > 6 19 O 0.85622871349118 0.62741274160025 0.62741274160025 15.999 > 7 20 O 0.62741274160025 0.85622871349118 0.62741274160025 15.999 > 8 21 O 0.62741274160025 0.62741274160025 0.85622871349118 15.999 > 9 22 O 0.87258725839975 0.64377128650882 0.12741274160025 15.999 > 10 23 O 0.37258725839975 0.62741274160025 0.14377128650882 15.999 > 11 24 O 0.87258725839975 0.87258725839975 0.35622871349119 15.999 > 12 25 Na 0.12346379718562 0.87653620281438 0.40160800787848 22.990 > 25 26 Na 0.12346379718562 0.40160800787848 0.87653620281438 22.990 > 26 27 Na 0.59839199212152 0.87653620281438 0.87653620281438 22.990 > 27 28 Na 0.37653620281438 0.37653620281438 0.09839199212152 22.990 > 28 29 Na 0.12346379718562 0.12346379718562 0.59839199212152 22.990 > 29 30 Na 0.87653620281438 0.12346379718562 0.40160800787848 22.990 > 30 31 Na 0.37653620281438 0.90160800787848 0.62346379718562 22.990 > 31 32 Na 0.12346379718562 0.59839199212152 0.12346379718562 22.990 > 32 33 Na 0.40160800787848 0.12346379718562 0.87653620281438 22.990 > 33 34 Na 0.90160800787848 0.37653620281438 0.62346379718562 22.990 > 34 35 Na 0.59839199212152 0.12346379718562 0.12346379718562 22.990 > 35 36 Na 0.87653620281438 0.59839199212152 0.87653620281438 22.990 > 36 37 Na 0.62346379718562 0.37653620281438 0.90160800787848 22.990 > 25 38 Na 0.62346379718562 0.90160800787848 0.37653620281438 22.990 > 26 39 Na 0.09839199212152 0.37653620281438 0.37653620281438 22.990 > 27 40 Na 0.87653620281438 0.87653620281438 0.59839199212152 22.990 > 28 41 Na 0.62346379718562 0.62346379718562 0.09839199212152 22.990 > 29 42 Na 0.37653620281438 0.62346379718562 0.90160800787848 22.990 > 30 43 Na 0.87653620281438 0.40160800787848 0.12346379718562 22.990 > 31 44 Na 0.62346379718562 0.09839199212152 0.62346379718562 22.990 > 32 45 Na 0.90160800787848 0.62346379718562 0.37653620281438 22.990 > 33 46 Na 0.40160800787848 0.87653620281438 0.12346379718562 22.990 > 34 47 Na 0.09839199212152 0.62346379718562 0.62346379718562 22.990 > 35 48 Na 0.37653620281438 0.09839199212152 0.37653620281438 22.990 > 36 49 Bi 0.14099279633302 0.14099279633302 0.14099279633302 208.980 > 49 50 Bi 0.35900720366698 0.35900720366698 0.64099279633302 208.980 > 50 51 Bi 0.14099279633302 0.85900720366698 0.85900720366698 208.980 > 51 52 Bi 0.85900720366698 0.14099279633302 0.85900720366698 208.980 > 52 53 Bi 0.64099279633302 0.64099279633302 0.64099279633302 208.980 > 49 54 Bi 0.85900720366698 0.85900720366698 0.14099279633302 208.980 > 50 55 Bi 0.64099279633302 0.35900720366698 0.35900720366698 208.980 > 51 56 Bi 0.35900720366698 0.64099279633302 0.35900720366698 208.980 > 52 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.6245713 0.0000000 0.0000000 0.0000000 3.6245713 0.0000000 0.0000000 0.0000000 3.6245713 -------------------------- Born effective charges -------------------------- 1 O -2.7420356 0.0037191 0.0037191 -0.0799266 -1.2629960 -0.0250284 -0.0799266 -0.0250284 -1.2629960 2 O -1.2629960 0.0250284 -0.0799266 0.0250284 -1.2629960 0.0799266 0.0037191 -0.0037191 -2.7420356 3 O -1.2629960 -0.0799266 0.0250284 0.0037191 -2.7420356 -0.0037191 0.0250284 0.0799266 -1.2629960 4 O -1.2629960 -0.0799266 -0.0250284 0.0037191 -2.7420356 0.0037191 -0.0250284 -0.0799266 -1.2629960 5 O -2.7420356 -0.0037191 0.0037191 0.0799266 -1.2629960 0.0250284 -0.0799266 0.0250284 -1.2629960 6 O -2.7420356 0.0037191 -0.0037191 -0.0799266 -1.2629960 0.0250284 0.0799266 0.0250284 -1.2629960 7 O -2.7420356 -0.0037191 -0.0037191 0.0799266 -1.2629960 -0.0250284 0.0799266 -0.0250284 -1.2629960 8 O -1.2629960 0.0799266 -0.0250284 -0.0037191 -2.7420356 -0.0037191 -0.0250284 0.0799266 -1.2629960 9 O -1.2629960 -0.0250284 0.0799266 -0.0250284 -1.2629960 0.0799266 -0.0037191 -0.0037191 -2.7420356 10 O -1.2629960 0.0799266 0.0250284 -0.0037191 -2.7420356 0.0037191 0.0250284 -0.0799266 -1.2629960 11 O -1.2629960 0.0250284 0.0799266 0.0250284 -1.2629960 -0.0799266 -0.0037191 0.0037191 -2.7420356 12 O -1.2629960 -0.0250284 -0.0799266 -0.0250284 -1.2629960 -0.0799266 0.0037191 0.0037191 -2.7420356 13 Na 1.0392174 -0.1577378 0.0301367 -0.1577378 1.0392174 -0.0301367 0.1589793 -0.1589793 1.1662294 14 Na 1.0392174 0.0301367 -0.1577378 0.1589793 1.1662294 -0.1589793 -0.1577378 -0.0301367 1.0392174 15 Na 1.1662294 0.1589793 0.1589793 0.0301367 1.0392174 0.1577378 0.0301367 0.1577378 1.0392174 16 Na 1.0392174 0.1577378 0.0301367 0.1577378 1.0392174 0.0301367 0.1589793 0.1589793 1.1662294 17 Na 1.0392174 0.1577378 -0.0301367 0.1577378 1.0392174 -0.0301367 -0.1589793 -0.1589793 1.1662294 18 Na 1.0392174 -0.1577378 -0.0301367 -0.1577378 1.0392174 0.0301367 -0.1589793 0.1589793 1.1662294 19 Na 1.0392174 -0.0301367 -0.1577378 -0.1589793 1.1662294 0.1589793 -0.1577378 0.0301367 1.0392174 20 Na 1.0392174 -0.0301367 0.1577378 -0.1589793 1.1662294 -0.1589793 0.1577378 -0.0301367 1.0392174 21 Na 1.1662294 0.1589793 -0.1589793 0.0301367 1.0392174 -0.1577378 -0.0301367 -0.1577378 1.0392174 22 Na 1.1662294 -0.1589793 0.1589793 -0.0301367 1.0392174 -0.1577378 0.0301367 -0.1577378 1.0392174 23 Na 1.1662294 -0.1589793 -0.1589793 -0.0301367 1.0392174 0.1577378 -0.0301367 0.1577378 1.0392174 24 Na 1.0392174 0.0301367 0.1577378 0.1589793 1.1662294 0.1589793 0.1577378 0.0301367 1.0392174 25 Bi 2.0233633 -0.0851255 -0.0851255 -0.0851255 2.0233633 -0.0851255 -0.0851255 -0.0851255 2.0233633 26 Bi 2.0233633 -0.0851255 0.0851255 -0.0851255 2.0233633 0.0851255 0.0851255 0.0851255 2.0233633 27 Bi 2.0233633 0.0851255 0.0851255 0.0851255 2.0233633 -0.0851255 0.0851255 -0.0851255 2.0233633 28 Bi 2.0233633 0.0851255 -0.0851255 0.0851255 2.0233633 0.0851255 -0.0851255 0.0851255 2.0233633 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 7 7 ] 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: 0.54, Number of G-points: 321, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/20) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.922 ( -0.000 0.000 0.000) 0.000 1.922 ( -0.000 -0.000 0.000) 0.000 1.922 ( 0.000 0.000 0.000) 0.000 2.256 ( 0.000 0.000 0.000) 0.000 2.256 ( -0.000 -0.000 0.000) 0.000 2.256 ( -0.000 0.000 0.000) 0.000 2.384 ( 0.000 0.000 0.000) 0.000 2.384 ( 0.000 0.000 0.000) 0.000 2.622 ( 0.000 0.000 0.000) 0.000 4.041 ( 0.000 0.000 0.000) 0.000 4.041 ( 0.000 0.000 0.000) 0.000 4.041 ( 0.000 0.000 0.000) 0.000 4.065 ( 0.000 -0.000 0.000) 0.000 4.065 ( 0.000 -0.000 0.000) 0.000 4.065 ( -0.000 0.000 0.000) 0.000 4.411 ( 0.000 -0.000 0.000) 0.000 4.524 ( 0.000 -0.000 0.000) 0.000 4.524 ( -0.000 0.000 0.000) 0.000 4.524 ( -0.000 0.000 -0.000) 0.000 5.056 ( 0.000 0.000 0.000) 0.000 5.056 ( -0.000 -0.000 0.000) 0.000 5.056 ( -0.000 -0.000 0.000) 0.000 5.166 ( 0.000 0.000 0.000) 0.000 5.166 ( 0.000 -0.000 0.000) 0.000 5.166 ( 0.000 -0.000 0.000) 0.000 5.227 ( 0.000 -0.000 -0.000) 0.000 5.227 ( -0.000 0.000 0.000) 0.000 5.582 ( 0.000 -0.000 0.000) 0.000 5.582 ( 0.000 0.000 0.000) 0.000 5.582 ( 0.000 -0.000 0.000) 0.000 5.656 ( -0.000 -0.000 0.000) 0.000 5.656 ( -0.000 -0.000 0.000) 0.000 5.656 ( 0.000 0.000 0.000) 0.000 5.841 ( 0.000 -0.000 0.000) 0.000 5.866 ( 0.000 -0.000 0.000) 0.000 5.866 ( -0.000 0.000 0.000) 0.000 5.866 ( 0.000 -0.000 0.000) 0.000 5.921 ( 0.000 0.000 0.000) 0.000 6.567 ( 0.000 -0.000 0.000) 0.000 6.567 ( 0.000 0.000 0.000) 0.000 6.567 ( -0.000 -0.000 0.000) 0.000 6.583 ( 0.000 -0.000 0.000) 0.000 6.583 ( 0.000 -0.000 0.000) 0.000 6.583 ( 0.000 0.000 0.000) 0.000 6.849 ( 0.000 0.000 0.000) 0.000 6.849 ( -0.000 0.000 0.000) 0.000 6.991 ( 0.000 0.000 0.000) 0.000 6.991 ( 0.000 0.000 0.000) 0.000 7.133 ( 0.000 -0.000 0.000) 0.000 7.133 ( 0.000 0.000 0.000) 0.000 7.133 ( 0.000 0.000 0.000) 0.000 7.162 ( 0.000 0.000 0.000) 0.000 7.162 ( 0.000 -0.000 0.000) 0.000 7.162 ( -0.000 0.000 0.000) 0.000 7.372 ( 0.000 0.000 0.000) 0.000 7.652 ( -0.000 0.000 0.000) 0.000 7.652 ( -0.000 -0.000 0.000) 0.000 8.434 ( 0.000 -0.000 0.000) 0.000 8.434 ( 0.000 -0.000 0.000) 0.000 8.434 ( 0.000 0.000 0.000) 0.000 9.012 ( 0.000 0.000 0.000) 0.000 9.100 ( -0.000 -0.000 0.000) 0.000 9.100 ( -0.000 0.000 0.000) 0.000 9.356 ( 0.000 0.000 0.000) 0.000 9.356 ( 0.000 0.000 0.000) 0.000 9.356 ( 0.000 0.000 0.000) 0.000 9.529 ( 0.000 0.000 0.000) 0.000 9.529 ( 0.000 0.000 0.000) 0.000 9.529 ( -0.000 -0.000 0.000) 0.000 15.986 ( 0.000 -0.000 0.000) 0.000 15.986 ( 0.000 -0.000 0.000) 0.000 15.986 ( -0.000 -0.000 0.000) 0.000 16.772 ( 0.000 0.000 0.000) 0.000 16.772 ( 0.000 -0.000 0.000) 0.000 16.772 ( 0.000 -0.000 0.000) 0.000 16.959 ( 0.000 -0.000 0.000) 0.000 16.959 ( 0.000 0.000 0.000) 0.000 17.596 ( 0.000 -0.000 0.000) 0.000 17.596 ( -0.000 0.000 0.000) 0.000 17.596 ( 0.000 0.000 0.000) 0.000 18.566 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 1 (2/20) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.404 ( -0.000 13.570 13.570) 19.192 0.484 ( -0.000 16.190 16.190) 22.897 0.810 ( -0.000 26.118 26.118) 36.936 1.911 ( 0.000 -1.086 -1.086) 1.535 1.918 ( 0.000 -0.470 -0.470) 0.665 1.946 ( -0.000 1.050 1.050) 1.485 2.214 ( 0.000 -2.711 -2.711) 3.834 2.222 ( 0.000 -1.910 -1.910) 2.701 2.242 ( 0.000 -1.147 -1.147) 1.622 2.347 ( 0.000 -2.289 -2.289) 3.238 2.359 ( 0.000 -1.349 -1.349) 1.908 2.598 ( 0.000 -1.472 -1.472) 2.082 3.791 ( 0.000 -10.219 -10.219) 14.452 3.835 ( 0.000 -6.984 -6.984) 9.876 3.860 ( 0.000 -7.721 -7.721) 10.919 4.112 ( 0.000 -0.031 -0.031) 0.043 4.239 ( -0.000 4.100 4.100) 5.798 4.297 ( -0.000 8.306 8.306) 11.746 4.452 ( 0.000 -0.735 -0.735) 1.040 4.532 ( -0.000 0.679 0.679) 0.961 4.551 ( -0.000 1.567 1.567) 2.216 4.644 ( -0.000 8.230 8.230) 11.639 5.035 ( 0.000 -1.478 -1.478) 2.090 5.047 ( 0.000 -0.870 -0.870) 1.231 5.104 ( -0.000 1.329 1.329) 1.879 5.174 ( -0.000 0.682 0.682) 0.964 5.184 ( -0.000 2.123 2.123) 3.002 5.185 ( -0.000 0.952 0.952) 1.346 5.225 ( -0.000 0.254 0.254) 0.359 5.269 ( -0.000 1.988 1.988) 2.812 5.514 ( 0.000 -1.480 -1.480) 2.093 5.516 ( 0.000 -1.598 -1.598) 2.260 5.587 ( -0.000 0.725 0.725) 1.025 5.660 ( 0.000 -0.732 -0.732) 1.035 5.713 ( -0.000 0.454 0.454) 0.642 5.765 ( -0.000 4.731 4.731) 6.691 5.861 ( -0.000 1.235 1.235) 1.746 5.868 ( 0.000 -1.717 -1.717) 2.428 5.888 ( 0.000 -0.851 -0.851) 1.203 5.909 ( -0.000 4.445 4.445) 6.286 5.958 ( -0.000 2.955 2.955) 4.179 6.511 ( 0.000 -3.254 -3.254) 4.601 6.511 ( 0.000 -3.058 -3.058) 4.324 6.553 ( 0.000 -1.412 -1.412) 1.997 6.597 ( -0.000 0.915 0.915) 1.295 6.663 ( -0.000 4.277 4.277) 6.049 6.844 ( 0.000 -1.751 -1.751) 2.476 6.890 ( 0.000 -4.607 -4.607) 6.515 6.931 ( -0.000 3.987 3.987) 5.638 6.938 ( -0.000 4.398 4.398) 6.220 6.976 ( 0.000 -2.331 -2.331) 3.297 7.109 ( 0.000 -2.729 -2.729) 3.859 7.123 ( 0.000 -2.859 -2.859) 4.044 7.126 ( -0.000 0.757 0.757) 1.071 7.170 ( -0.000 0.466 0.466) 0.659 7.181 ( -0.000 0.818 0.818) 1.157 7.333 ( 0.000 -1.958 -1.958) 2.769 7.429 ( -0.000 1.325 1.325) 1.874 7.606 ( 0.000 -2.061 -2.061) 2.915 7.634 ( 0.000 -1.195 -1.195) 1.690 8.424 ( 0.000 -0.737 -0.737) 1.043 8.492 ( -0.000 3.426 3.426) 4.845 8.881 ( 0.000 -6.506 -6.506) 9.201 9.056 ( 0.000 -2.499 -2.499) 3.534 9.122 ( -0.000 1.402 1.402) 1.982 9.286 ( 0.000 -3.700 -3.700) 5.232 9.303 ( 0.000 -2.593 -2.593) 3.667 9.345 ( 0.000 -0.600 -0.600) 0.848 9.493 ( -0.000 5.463 5.463) 7.725 9.587 ( -0.000 2.895 2.895) 4.095 9.597 ( -0.000 3.526 3.526) 4.986 9.727 ( -0.000 0.351 0.351) 0.496 15.971 ( 0.000 -1.013 -1.013) 1.432 15.977 ( 0.000 -0.545 -0.545) 0.771 16.566 ( 0.000 -8.856 -8.856) 12.525 16.652 ( 0.000 -6.492 -6.492) 9.182 16.718 ( 0.000 -3.048 -3.048) 4.311 17.016 ( -0.000 2.699 2.699) 3.817 17.045 ( -0.000 0.572 0.572) 0.809 17.124 ( -0.000 5.980 5.980) 8.457 17.623 ( -0.000 2.019 2.019) 2.856 17.653 ( -0.000 3.191 3.191) 4.512 18.348 ( 0.000 -1.347 -1.347) 1.905 18.577 ( -0.000 0.698 0.698) 0.987 ======================= Grid point 2 (3/20) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.797 ( -0.000 12.698 12.698) 17.958 0.953 ( -0.000 15.310 15.310) 21.651 1.507 ( -0.000 19.985 19.985) 28.263 1.833 ( 0.000 -4.168 -4.168) 5.895 1.875 ( 0.000 -2.823 -2.823) 3.992 1.926 ( 0.000 -3.261 -3.261) 4.611 2.113 ( 0.000 -3.720 -3.720) 5.261 2.181 ( 0.000 -0.495 -0.495) 0.699 2.209 ( 0.000 -0.661 -0.661) 0.934 2.271 ( 0.000 -2.376 -2.376) 3.360 2.330 ( 0.000 -0.330 -0.330) 0.467 2.545 ( 0.000 -2.019 -2.019) 2.856 3.476 ( 0.000 -9.887 -9.887) 13.982 3.641 ( 0.000 -5.856 -5.856) 8.281 3.675 ( 0.000 -4.769 -4.769) 6.745 4.103 ( 0.000 -0.568 -0.568) 0.804 4.297 ( -0.000 0.214 0.214) 0.303 4.420 ( 0.000 -0.728 -0.728) 1.030 4.492 ( -0.000 3.444 3.444) 4.870 4.585 ( -0.000 3.591 3.591) 5.078 4.588 ( -0.000 0.495 0.495) 0.699 4.844 ( -0.000 3.608 3.608) 5.103 4.974 ( 0.000 -2.308 -2.308) 3.264 5.010 ( 0.000 -1.345 -1.345) 1.902 5.140 ( -0.000 0.855 0.855) 1.209 5.193 ( -0.000 0.043 0.043) 0.060 5.204 ( -0.000 0.285 0.285) 0.403 5.277 ( -0.000 2.525 2.525) 3.571 5.314 ( -0.000 1.536 1.536) 2.172 5.322 ( -0.000 7.849 7.849) 11.100 5.516 ( -0.000 0.938 0.938) 1.326 5.530 ( -0.000 2.328 2.328) 3.292 5.662 ( -0.000 4.320 4.320) 6.109 5.680 ( -0.000 2.512 2.512) 3.552 5.680 ( 0.000 -1.525 -1.525) 2.157 5.774 ( 0.000 -2.552 -2.552) 3.609 5.838 ( 0.000 -0.815 -0.815) 1.153 5.938 ( -0.000 4.449 4.449) 6.292 5.947 ( -0.000 3.471 3.471) 4.908 6.076 ( -0.000 3.883 3.883) 5.491 6.094 ( -0.000 7.721 7.721) 10.919 6.385 ( 0.000 -4.696 -4.696) 6.642 6.426 ( 0.000 -2.643 -2.643) 3.737 6.522 ( 0.000 -0.386 -0.386) 0.546 6.622 ( -0.000 0.418 0.418) 0.591 6.698 ( 0.000 -4.689 -4.689) 6.631 6.754 ( 0.000 -4.735 -4.735) 6.697 6.825 ( -0.000 2.816 2.816) 3.983 6.876 ( 0.000 -2.737 -2.737) 3.871 6.950 ( 0.000 -5.832 -5.832) 8.248 6.977 ( 0.000 -6.240 -6.240) 8.824 7.020 ( -0.000 0.783 0.783) 1.107 7.103 ( -0.000 2.525 2.525) 3.571 7.145 ( -0.000 0.336 0.336) 0.475 7.179 ( -0.000 0.350 0.350) 0.495 7.208 ( -0.000 1.032 1.032) 1.459 7.274 ( 0.000 -0.969 -0.969) 1.370 7.466 ( -0.000 1.078 1.078) 1.524 7.584 ( 0.000 -1.915 -1.915) 2.708 7.586 ( -0.000 0.735 0.735) 1.039 8.378 ( 0.000 -2.467 -2.467) 3.489 8.604 ( -0.000 3.691 3.691) 5.220 8.730 ( 0.000 -2.808 -2.808) 3.971 8.968 ( 0.000 -3.020 -3.020) 4.271 9.169 ( -0.000 1.203 1.203) 1.701 9.169 ( 0.000 -3.937 -3.937) 5.568 9.230 ( 0.000 -2.002 -2.002) 2.832 9.332 ( 0.000 -0.063 -0.063) 0.089 9.632 ( -0.000 3.520 3.520) 4.978 9.671 ( -0.000 2.642 2.642) 3.736 9.701 ( -0.000 3.132 3.132) 4.429 9.739 ( -0.000 0.408 0.408) 0.577 15.926 ( 0.000 -1.959 -1.959) 2.771 15.961 ( 0.000 -0.427 -0.427) 0.603 16.325 ( 0.000 -6.946 -6.946) 9.823 16.459 ( 0.000 -5.682 -5.682) 8.036 16.622 ( 0.000 -3.100 -3.100) 4.383 17.065 ( -0.000 0.674 0.674) 0.954 17.089 ( -0.000 2.022 2.022) 2.859 17.241 ( -0.000 2.031 2.031) 2.873 17.718 ( -0.000 4.011 4.011) 5.673 17.747 ( -0.000 2.763 2.763) 3.907 18.296 ( 0.000 -2.060 -2.060) 2.913 18.602 ( -0.000 0.902 0.902) 1.276 ======================= Grid point 3 (4/20) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.116 ( -0.000 7.331 7.331) 10.368 1.377 ( -0.000 12.954 12.954) 18.320 1.715 ( 0.000 -8.485 -8.485) 12.000 1.717 ( 0.000 -2.281 -2.281) 3.225 1.756 ( 0.000 -4.222 -4.222) 5.970 1.954 ( -0.000 5.440 5.440) 7.693 2.037 ( -0.000 0.495 0.495) 0.700 2.182 ( -0.000 0.203 0.203) 0.287 2.210 ( -0.000 0.749 0.749) 1.059 2.224 ( 0.000 -0.736 -0.736) 1.041 2.337 ( -0.000 0.424 0.424) 0.600 2.478 ( 0.000 -2.226 -2.226) 3.148 3.260 ( 0.000 -4.013 -4.013) 5.676 3.511 ( 0.000 -2.452 -2.452) 3.467 3.579 ( 0.000 -1.624 -1.624) 2.297 4.086 ( 0.000 -0.415 -0.415) 0.586 4.282 ( 0.000 -0.603 -0.603) 0.852 4.420 ( -0.000 0.399 0.399) 0.565 4.534 ( -0.000 0.425 0.425) 0.601 4.580 ( 0.000 -0.627 -0.627) 0.887 4.685 ( -0.000 1.938 1.938) 2.740 4.888 ( -0.000 0.584 0.584) 0.826 4.918 ( 0.000 -1.310 -1.310) 1.853 4.979 ( 0.000 -0.562 -0.562) 0.794 5.159 ( -0.000 0.470 0.470) 0.665 5.188 ( 0.000 -0.166 -0.166) 0.234 5.209 ( -0.000 0.091 0.091) 0.129 5.286 ( 0.000 -0.578 -0.578) 0.817 5.357 ( -0.000 0.608 0.608) 0.860 5.529 ( -0.000 1.456 1.456) 2.059 5.589 ( 0.000 -0.003 -0.003) 0.005 5.607 ( -0.000 2.636 2.636) 3.728 5.670 ( -0.000 5.932 5.932) 8.390 5.729 ( -0.000 1.498 1.498) 2.118 5.793 ( -0.000 2.613 2.613) 3.696 5.821 ( -0.000 2.874 2.874) 4.064 5.852 ( -0.000 2.981 2.981) 4.215 5.977 ( 0.000 -2.860 -2.860) 4.044 6.029 ( -0.000 0.971 0.971) 1.373 6.123 ( 0.000 -0.980 -0.980) 1.386 6.308 ( -0.000 1.007 1.007) 1.424 6.328 ( -0.000 6.375 6.375) 9.016 6.374 ( 0.000 -0.922 -0.922) 1.304 6.532 ( -0.000 1.031 1.031) 1.457 6.556 ( 0.000 -3.234 -3.234) 4.573 6.594 ( 0.000 -2.314 -2.314) 3.273 6.615 ( 0.000 -3.149 -3.149) 4.454 6.735 ( 0.000 -7.037 -7.037) 9.952 6.796 ( 0.000 -2.765 -2.765) 3.911 6.851 ( -0.000 1.321 1.321) 1.869 6.926 ( -0.000 1.466 1.466) 2.073 6.952 ( 0.000 -4.357 -4.357) 6.162 7.111 ( 0.000 -0.443 -0.443) 0.626 7.147 ( 0.000 -0.501 -0.501) 0.709 7.200 ( -0.000 0.099 0.099) 0.140 7.231 ( -0.000 1.409 1.409) 1.992 7.310 ( -0.000 1.466 1.466) 2.074 7.476 ( 0.000 -0.498 -0.498) 0.704 7.549 ( 0.000 -0.191 -0.191) 0.270 7.618 ( -0.000 0.890 0.890) 1.258 8.307 ( 0.000 -1.569 -1.569) 2.219 8.689 ( -0.000 1.692 1.692) 2.393 8.698 ( 0.000 -0.177 -0.177) 0.250 8.908 ( 0.000 -0.763 -0.763) 1.079 9.070 ( 0.000 -2.251 -2.251) 3.183 9.155 ( 0.000 -1.056 -1.056) 1.493 9.216 ( -0.000 0.241 0.241) 0.341 9.342 ( -0.000 0.466 0.466) 0.659 9.699 ( -0.000 1.189 1.189) 1.681 9.725 ( -0.000 0.636 0.636) 0.900 9.752 ( -0.000 0.517 0.517) 0.731 9.768 ( -0.000 1.246 1.246) 1.763 15.871 ( 0.000 -1.278 -1.278) 1.808 15.957 ( -0.000 0.082 0.082) 0.116 16.175 ( 0.000 -2.848 -2.848) 4.027 16.346 ( 0.000 -1.831 -1.831) 2.589 16.552 ( 0.000 -1.317 -1.317) 1.863 17.080 ( -0.000 0.284 0.284) 0.401 17.130 ( -0.000 0.731 0.731) 1.034 17.269 ( -0.000 0.276 0.276) 0.390 17.804 ( -0.000 0.989 0.989) 1.399 17.822 ( -0.000 2.247 2.247) 3.177 18.241 ( 0.000 -1.261 -1.261) 1.783 18.623 ( -0.000 0.424 0.424) 0.599 ======================= Grid point 8 (5/20) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( 5.976 5.976 18.472) 20.313 0.771 ( 6.274 6.274 18.014) 20.080 1.350 ( 15.231 15.231 24.042) 32.279 1.876 ( -1.589 -1.589 -2.382) 3.275 1.890 ( -1.529 -1.529 -3.355) 3.992 1.932 ( -2.749 -2.749 -1.207) 4.071 2.168 ( -0.476 -0.476 -3.741) 3.801 2.171 ( -0.264 -0.264 -3.129) 3.151 2.198 ( -1.052 -1.052 -3.265) 3.588 2.307 ( -1.358 -1.358 -1.338) 2.341 2.328 ( -1.540 -1.540 0.429) 2.220 2.565 ( -1.427 -1.427 -1.165) 2.331 3.598 ( -6.398 -6.398 -10.651) 13.975 3.638 ( -5.618 -5.618 -8.028) 11.295 3.692 ( -6.937 -6.937 -5.368) 11.183 4.132 ( 2.883 2.883 -0.603) 4.121 4.355 ( 0.852 0.852 -0.502) 1.305 4.357 ( 2.234 2.234 3.411) 4.649 4.441 ( -2.399 -2.399 3.385) 4.793 4.573 ( 3.022 3.022 1.345) 4.480 4.612 ( 1.688 1.688 3.304) 4.076 4.806 ( 5.510 5.510 5.681) 9.644 4.997 ( -2.135 -2.135 -1.475) 3.360 5.006 ( -2.174 -2.174 -0.769) 3.169 5.143 ( 2.090 2.090 -1.807) 3.464 5.188 ( 1.862 1.862 -1.186) 2.889 5.197 ( 0.919 0.919 0.199) 1.314 5.248 ( 0.873 0.873 5.125) 5.272 5.253 ( 2.716 2.716 2.776) 4.739 5.304 ( -0.911 -0.911 3.883) 4.091 5.525 ( 2.028 2.028 1.579) 3.273 5.532 ( 2.368 2.368 3.137) 4.588 5.621 ( 0.862 0.862 3.807) 3.998 5.655 ( -0.039 -0.039 -0.289) 0.294 5.743 ( -2.571 -2.571 0.888) 3.744 5.746 ( -1.648 -1.648 2.533) 3.442 5.812 ( -1.524 -1.524 -3.636) 4.227 5.918 ( 3.618 3.618 2.582) 5.731 5.951 ( 2.031 2.031 4.403) 5.257 6.033 ( 3.845 3.845 8.104) 9.759 6.046 ( 5.640 5.640 2.804) 8.454 6.402 ( -0.583 -0.583 -6.565) 6.616 6.445 ( -3.314 -3.314 -3.204) 5.677 6.500 ( 1.561 1.561 -6.135) 6.521 6.642 ( -3.975 -3.975 4.458) 7.174 6.752 ( 1.239 1.239 4.920) 5.223 6.763 ( -1.481 -1.481 -5.698) 6.071 6.864 ( -3.182 -3.182 -3.617) 5.773 6.885 ( -4.023 -4.023 1.349) 5.847 7.001 ( 1.166 1.166 -0.392) 1.696 7.016 ( -0.682 -0.682 -0.277) 1.003 7.044 ( -1.147 -1.147 -2.681) 3.133 7.078 ( 1.088 1.088 2.448) 2.891 7.106 ( -1.945 -1.945 -0.038) 2.751 7.157 ( -0.048 -0.048 -3.421) 3.422 7.180 ( -0.333 -0.333 0.751) 0.886 7.296 ( -1.359 -1.359 -1.804) 2.636 7.452 ( -0.975 -0.975 0.897) 1.645 7.546 ( -2.512 -2.512 -3.748) 5.164 7.616 ( -3.882 -3.882 5.658) 7.883 8.490 ( 4.369 4.369 -0.135) 6.180 8.527 ( 4.360 4.360 0.034) 6.166 8.742 ( -2.325 -2.325 -6.330) 7.133 9.026 ( 1.705 1.705 -6.073) 6.535 9.108 ( 1.820 1.820 -1.250) 2.861 9.210 ( -1.324 -1.324 -5.925) 6.214 9.237 ( -0.593 -0.593 -3.947) 4.035 9.320 ( 0.258 0.258 -2.764) 2.788 9.609 ( 0.574 0.574 7.577) 7.621 9.661 ( 1.085 1.085 4.311) 4.576 9.670 ( 1.219 1.219 4.937) 5.229 9.744 ( -3.748 -3.748 5.470) 7.617 15.949 ( -1.083 -1.083 -1.291) 2.003 15.956 ( -0.855 -0.855 -0.940) 1.532 16.394 ( -2.365 -2.365 -10.520) 11.039 16.494 ( -6.120 -6.120 -4.863) 9.927 16.655 ( -0.764 -0.764 -6.098) 6.193 17.020 ( 6.763 6.763 -6.260) 11.431 17.069 ( -1.517 -1.517 3.997) 4.536 17.244 ( -4.153 -4.153 10.768) 12.266 17.707 ( 3.813 3.813 1.312) 5.550 17.717 ( 4.154 4.154 3.957) 7.084 18.310 ( -1.790 -1.790 -1.910) 3.171 18.595 ( 1.130 1.130 0.553) 1.691 ======================= Grid point 9 (6/20) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.063 ( 5.576 4.272 15.169) 16.717 1.173 ( -1.128 11.283 15.471) 19.182 1.750 ( -0.480 -1.884 -3.495) 3.999 1.772 ( -2.886 -3.393 -5.351) 6.962 1.822 ( -0.709 -4.809 -2.414) 5.427 1.883 ( 4.328 7.515 9.957) 13.204 2.077 ( 2.244 -1.903 -3.628) 4.671 2.132 ( -2.338 0.319 -2.917) 3.752 2.154 ( -1.977 2.408 -3.190) 4.460 2.287 ( 1.844 -1.082 1.538) 2.633 2.342 ( -0.549 -0.950 2.884) 3.086 2.521 ( -0.975 -3.267 -0.182) 3.414 3.342 ( -1.877 -8.155 -6.067) 10.336 3.480 ( -8.281 -3.549 -4.840) 10.227 3.538 ( -8.719 -4.510 -2.859) 10.224 4.167 ( 7.496 1.111 1.037) 7.649 4.305 ( -0.612 -2.602 -0.941) 2.834 4.414 ( 0.505 0.428 1.415) 1.562 4.481 ( -3.057 1.923 0.519) 3.648 4.622 ( 2.570 0.690 -0.415) 2.694 4.671 ( 1.668 1.139 2.623) 3.310 4.896 ( 2.315 1.356 0.033) 2.683 4.946 ( 0.090 -1.433 -1.440) 2.033 4.978 ( -1.203 -1.575 0.578) 2.065 5.103 ( -1.722 1.576 -4.288) 4.882 5.194 ( -1.876 -2.370 2.233) 3.758 5.246 ( 4.370 2.178 0.827) 4.952 5.275 ( 0.145 -0.927 1.461) 1.736 5.390 ( 2.142 4.146 2.138) 5.133 5.420 ( 1.995 8.149 3.550) 9.110 5.577 ( 0.612 4.327 0.418) 4.390 5.624 ( 5.394 -0.008 4.056) 6.749 5.673 ( 2.878 -1.607 1.345) 3.560 5.711 ( 0.941 0.287 1.562) 1.846 5.747 ( -1.053 2.826 5.950) 6.671 5.769 ( -1.278 1.433 2.261) 2.966 5.806 ( -3.094 0.407 6.119) 6.869 5.989 ( 2.321 0.883 -0.446) 2.523 6.044 ( 1.129 2.770 2.996) 4.233 6.148 ( 4.985 1.072 0.340) 5.110 6.246 ( 2.823 6.317 9.273) 11.569 6.322 ( -0.663 -1.961 -1.444) 2.524 6.367 ( -1.634 1.241 -0.980) 2.274 6.453 ( -0.806 4.486 -5.633) 7.246 6.583 ( -2.023 -2.988 -4.800) 6.005 6.646 ( -1.718 -5.449 -2.943) 6.427 6.692 ( 0.356 -5.883 -3.822) 7.025 6.779 ( -3.644 -0.040 -5.426) 6.536 6.857 ( -0.431 -5.519 -5.549) 7.838 6.904 ( 1.565 -7.507 1.661) 7.846 6.953 ( 0.574 -2.266 6.166) 6.594 7.022 ( 1.630 -3.080 -2.607) 4.352 7.102 ( -3.357 1.479 -2.510) 4.444 7.130 ( -4.051 0.976 1.526) 4.438 7.162 ( -0.564 -0.196 2.177) 2.258 7.206 ( -4.776 0.942 3.200) 5.825 7.252 ( -1.506 -1.341 -0.021) 2.016 7.419 ( -5.560 -1.711 -2.276) 6.247 7.469 ( -3.121 2.007 -5.424) 6.572 7.667 ( -3.021 -5.565 9.403) 11.336 8.460 ( 13.277 -2.016 -2.337) 13.631 8.644 ( 0.656 7.669 -0.097) 7.698 8.700 ( 1.773 1.633 0.474) 2.457 8.942 ( 3.537 0.622 -5.730) 6.762 9.088 ( -0.795 -0.805 -7.244) 7.332 9.129 ( -0.086 3.301 -3.418) 4.752 9.188 ( 0.100 1.719 -3.171) 3.608 9.288 ( -1.255 2.526 -3.804) 4.735 9.701 ( 0.296 -0.544 4.683) 4.724 9.732 ( -0.389 -0.245 4.196) 4.221 9.751 ( -0.698 -0.296 3.644) 3.722 9.772 ( -3.069 -5.119 7.412) 9.517 15.899 ( -0.230 -2.362 -1.299) 2.705 15.939 ( -1.929 -0.012 -0.515) 1.997 16.224 ( 0.726 -1.960 -7.043) 7.347 16.365 ( -1.552 -2.323 -3.478) 4.461 16.550 ( -1.468 -0.510 -5.541) 5.755 17.038 ( 2.995 8.838 -7.424) 11.925 17.107 ( -0.215 -2.701 4.954) 5.647 17.297 ( -5.117 -5.914 7.082) 10.551 17.775 ( 3.637 4.232 -0.658) 5.619 17.847 ( 4.221 2.299 5.892) 7.604 18.246 ( -2.329 -2.132 -2.402) 3.967 18.621 ( 1.676 1.684 -0.194) 2.384 ======================= Grid point 10 (7/20) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.239 ( 3.706 -4.396 4.396) 7.238 1.498 ( -4.485 -0.631 0.631) 4.573 1.572 ( -2.281 -0.171 0.171) 2.293 1.702 ( -1.747 -0.291 0.291) 1.794 1.711 ( 0.183 -0.639 0.639) 0.923 1.999 ( 2.624 0.657 -0.657) 2.783 2.063 ( 0.340 3.255 -3.255) 4.616 2.117 ( -2.141 1.703 -1.703) 3.222 2.176 ( 1.360 2.311 -2.311) 3.540 2.310 ( 2.203 -3.790 3.790) 5.794 2.354 ( 0.008 -1.655 1.655) 2.340 2.480 ( -0.480 -2.474 2.474) 3.532 3.230 ( -1.481 -1.474 1.474) 2.558 3.412 ( -8.493 -0.323 0.323) 8.505 3.484 ( -9.625 -0.414 0.414) 9.643 4.185 ( 10.328 -1.161 1.161) 10.458 4.276 ( -1.269 -0.906 0.906) 1.803 4.432 ( 0.975 -0.439 0.439) 1.156 4.496 ( -2.932 1.467 -1.467) 3.592 4.612 ( 1.684 0.068 -0.068) 1.687 4.702 ( -0.209 -0.358 0.358) 0.547 4.910 ( 1.641 0.905 -0.905) 2.081 4.915 ( 1.151 0.255 -0.255) 1.206 4.972 ( -0.093 -1.300 1.300) 1.841 5.082 ( -2.755 2.937 -2.937) 4.984 5.194 ( -5.657 -4.392 4.392) 8.401 5.256 ( 6.122 -0.448 0.448) 6.155 5.294 ( 3.680 2.043 -2.043) 4.679 5.405 ( 3.175 -0.761 0.761) 3.353 5.541 ( 0.893 4.021 -4.021) 5.756 5.578 ( -2.085 3.295 -3.295) 5.105 5.648 ( 7.251 -2.783 2.783) 8.250 5.705 ( -1.193 -0.761 0.761) 1.607 5.795 ( 2.108 -1.930 1.930) 3.449 5.802 ( -1.419 1.306 -1.306) 2.330 5.844 ( 0.329 -1.118 1.118) 1.614 5.898 ( -0.388 -2.581 2.581) 3.671 5.931 ( 0.852 1.324 -1.324) 2.057 6.084 ( -2.975 0.166 -0.166) 2.984 6.107 ( 6.332 -0.930 0.930) 6.467 6.325 ( -0.534 -0.659 0.659) 1.074 6.393 ( 0.671 0.421 -0.421) 0.897 6.400 ( 0.478 -1.281 1.281) 1.873 6.481 ( -1.773 3.148 -3.148) 4.792 6.541 ( -2.993 0.661 -0.661) 3.136 6.549 ( 0.966 -0.291 0.291) 1.050 6.559 ( 1.353 1.597 -1.597) 2.633 6.690 ( 0.977 0.665 -0.665) 1.356 6.755 ( -0.919 0.039 -0.039) 0.921 6.884 ( -0.882 -0.131 0.131) 0.901 6.930 ( 0.540 -5.071 5.071) 7.192 7.013 ( 2.453 -5.171 5.171) 7.714 7.083 ( -4.134 0.560 -0.560) 4.209 7.145 ( -1.410 0.554 -0.554) 1.613 7.171 ( -0.822 -0.399 0.399) 0.997 7.246 ( -3.214 -2.895 2.895) 5.205 7.270 ( -6.131 0.337 -0.337) 6.149 7.362 ( -10.667 -0.144 0.144) 10.669 7.450 ( -2.370 6.132 -6.132) 8.990 7.699 ( -2.903 -8.234 8.234) 12.001 8.424 ( 14.634 0.358 -0.358) 14.643 8.709 ( 3.291 2.263 -2.263) 4.590 8.728 ( 4.032 0.583 -0.583) 4.115 8.907 ( 2.775 2.977 -2.977) 5.043 9.012 ( -2.457 4.490 -4.490) 6.808 9.114 ( 1.073 3.287 -3.287) 4.771 9.186 ( -0.792 2.318 -2.318) 3.373 9.281 ( -1.961 4.633 -4.633) 6.840 9.733 ( -0.053 -2.765 2.765) 3.911 9.762 ( -1.456 -3.191 3.191) 4.742 9.768 ( -1.836 -3.272 3.272) 4.978 9.798 ( -1.035 -4.347 4.347) 6.234 15.866 ( 0.015 -0.658 0.658) 0.931 15.937 ( -2.340 0.185 -0.185) 2.354 16.153 ( 1.773 2.197 -2.197) 3.577 16.324 ( 0.875 1.057 -1.057) 1.732 16.501 ( -2.884 2.497 -2.497) 4.559 17.050 ( 2.131 8.594 -8.594) 12.340 17.126 ( 0.865 -4.372 4.372) 6.242 17.302 ( -5.625 -5.866 5.866) 10.023 17.802 ( 3.399 2.854 -2.854) 5.277 17.919 ( 4.706 -3.271 3.271) 6.599 18.203 ( -3.060 0.701 -0.701) 3.217 18.633 ( 1.926 1.195 -1.195) 2.563 ======================= Grid point 17 (8/20) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.349 ( 1.157 1.157 10.976) 11.098 1.362 ( 2.733 2.733 10.393) 11.088 1.600 ( -4.750 -4.750 -7.128) 9.795 1.685 ( -1.806 -1.806 0.261) 2.567 1.745 ( -3.739 -3.739 -2.222) 5.736 2.004 ( 2.521 2.521 -2.662) 4.450 2.039 ( 0.843 0.843 -3.890) 4.068 2.063 ( 0.340 0.340 -3.501) 3.534 2.182 ( 4.115 4.115 1.677) 6.057 2.352 ( 0.331 0.331 4.538) 4.562 2.378 ( -1.465 -1.465 2.912) 3.574 2.502 ( -2.961 -2.961 1.394) 4.414 3.241 ( -3.448 -3.448 -1.422) 5.079 3.345 ( -5.231 -5.231 1.724) 7.595 3.390 ( -6.900 -6.900 0.107) 9.758 4.272 ( -1.961 -1.961 0.353) 2.796 4.315 ( 5.963 5.963 3.316) 9.061 4.440 ( -0.242 -0.242 -2.405) 2.429 4.458 ( 1.149 1.149 2.291) 2.809 4.583 ( -1.326 -1.326 -5.407) 5.723 4.713 ( -0.879 -0.879 2.687) 2.961 4.908 ( 1.466 1.466 -0.784) 2.217 4.927 ( 0.422 0.422 -1.725) 1.826 5.000 ( -0.169 -0.169 1.690) 1.707 5.035 ( -0.907 -0.907 -1.557) 2.018 5.179 ( -5.625 -5.625 4.457) 9.119 5.302 ( 4.493 4.493 -1.873) 6.624 5.370 ( 5.414 5.414 0.410) 7.668 5.429 ( 4.420 4.420 -1.318) 6.388 5.489 ( 1.375 1.375 -0.127) 1.949 5.510 ( -0.329 -0.329 -4.064) 4.091 5.704 ( 0.377 0.377 1.374) 1.474 5.758 ( 0.353 0.353 2.137) 2.194 5.770 ( 3.494 3.494 2.123) 5.379 5.827 ( 1.262 1.262 4.291) 4.648 5.834 ( 1.938 1.938 2.148) 3.482 5.896 ( -0.526 -0.526 6.277) 6.321 5.965 ( -2.729 -2.729 -3.749) 5.381 6.041 ( -2.308 -2.308 2.889) 4.359 6.217 ( 3.440 3.440 -0.346) 4.877 6.290 ( 0.860 0.860 -2.360) 2.655 6.343 ( 0.094 0.094 -3.673) 3.675 6.400 ( 2.111 2.111 -0.447) 3.018 6.461 ( 4.206 4.206 9.051) 10.830 6.476 ( -0.690 -0.690 -4.887) 4.984 6.584 ( -1.468 -1.468 0.216) 2.087 6.638 ( -2.563 -2.563 -2.908) 4.647 6.662 ( -1.355 -1.355 -5.308) 5.644 6.773 ( -0.950 -0.950 0.271) 1.371 6.904 ( -3.195 -3.195 -5.072) 6.793 6.993 ( -1.978 -1.978 2.374) 3.668 7.036 ( -2.973 -2.973 6.061) 7.376 7.064 ( -1.939 -1.939 1.220) 3.001 7.111 ( -2.170 -2.170 7.019) 7.661 7.156 ( -3.489 -3.489 0.113) 4.935 7.185 ( -2.424 -2.424 2.667) 4.343 7.232 ( -5.607 -5.607 1.033) 7.997 7.307 ( -0.292 -0.292 -2.653) 2.685 7.362 ( -0.160 -0.160 -4.874) 4.880 7.741 ( -6.058 -6.058 8.951) 12.390 8.613 ( 7.580 7.580 -1.782) 10.867 8.671 ( 6.734 6.734 -1.671) 9.669 8.776 ( 3.945 3.945 1.789) 5.859 8.879 ( 3.241 3.241 -7.669) 8.935 8.941 ( -0.121 -0.121 -10.255) 10.256 9.104 ( 2.797 2.797 -3.315) 5.161 9.164 ( 1.667 1.667 -1.427) 2.755 9.214 ( 0.282 0.282 -4.314) 4.332 9.759 ( -1.499 -1.499 3.848) 4.394 9.770 ( -1.656 -1.656 2.975) 3.786 9.779 ( -3.138 -3.138 4.018) 5.986 9.832 ( -4.772 -4.772 7.239) 9.897 15.884 ( -0.932 -0.932 0.346) 1.363 15.903 ( -1.310 -1.310 -0.257) 1.871 16.150 ( 2.290 2.290 -5.323) 6.231 16.341 ( 1.239 1.239 0.352) 1.787 16.436 ( -0.915 -0.915 -5.894) 6.034 17.000 ( 6.497 6.497 -7.530) 11.879 17.188 ( -2.152 -2.152 7.360) 7.964 17.281 ( -6.208 -6.208 3.050) 9.295 17.809 ( 3.591 3.591 -2.221) 5.542 18.000 ( 2.799 2.799 6.468) 7.583 18.157 ( -3.060 -3.060 -3.652) 5.663 18.639 ( 2.356 2.356 -1.571) 3.684 ======================= Grid point 64 (9/20) ======================= q-point: ( 0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.006 ( 9.805 9.805 9.805) 16.983 1.006 ( 9.805 9.805 9.805) 16.983 1.797 ( -4.980 -4.980 -4.980) 8.626 1.797 ( -4.980 -4.980 -4.980) 8.626 1.819 ( 14.582 14.582 14.582) 25.256 1.819 ( -2.644 -2.644 -2.644) 4.580 2.139 ( -2.043 -2.043 -2.043) 3.538 2.139 ( -2.043 -2.043 -2.043) 3.538 2.147 ( -1.917 -1.917 -1.917) 3.321 2.304 ( 0.795 0.795 0.795) 1.377 2.304 ( 0.795 0.795 0.795) 1.377 2.519 ( -1.586 -1.586 -1.586) 2.746 3.412 ( -6.630 -6.630 -6.630) 11.484 3.445 ( -6.992 -6.992 -6.992) 12.110 3.445 ( -6.992 -6.992 -6.992) 12.110 4.236 ( 3.776 3.776 3.776) 6.541 4.311 ( -2.493 -2.493 -2.493) 4.318 4.423 ( 1.259 1.259 1.259) 2.181 4.423 ( 1.259 1.259 1.259) 2.181 4.657 ( 1.041 1.041 1.041) 1.804 4.657 ( 1.041 1.041 1.041) 1.804 4.934 ( 2.385 2.385 2.385) 4.132 4.954 ( -0.752 -0.752 -0.752) 1.302 4.954 ( -0.752 -0.752 -0.752) 1.302 5.136 ( -2.963 -2.963 -2.963) 5.132 5.136 ( -2.963 -2.963 -2.963) 5.132 5.260 ( 3.324 3.324 3.324) 5.757 5.296 ( 4.551 4.551 4.551) 7.882 5.398 ( 5.027 5.027 5.027) 8.707 5.398 ( 5.027 5.027 5.027) 8.707 5.629 ( -2.021 -2.021 -2.021) 3.500 5.636 ( 3.909 3.909 3.909) 6.770 5.636 ( 3.909 3.909 3.909) 6.770 5.680 ( 3.151 3.151 3.151) 5.457 5.708 ( 0.898 0.898 0.898) 1.556 5.708 ( 0.898 0.898 0.898) 1.556 5.776 ( -0.962 -0.962 -0.962) 1.666 6.011 ( 1.742 1.742 1.742) 3.017 6.011 ( 1.742 1.742 1.742) 3.017 6.192 ( 6.859 6.859 6.859) 11.880 6.225 ( 5.495 5.495 5.495) 9.518 6.335 ( -2.916 -2.916 -2.916) 5.051 6.335 ( -2.916 -2.916 -2.916) 5.051 6.519 ( -2.337 -2.337 -2.337) 4.047 6.519 ( -2.337 -2.337 -2.337) 4.047 6.740 ( -2.756 -2.756 -2.756) 4.773 6.740 ( -2.756 -2.756 -2.756) 4.773 6.786 ( -2.248 -2.248 -2.248) 3.894 6.852 ( 2.679 2.679 2.679) 4.640 6.944 ( -2.778 -2.778 -2.778) 4.812 6.948 ( -3.727 -3.727 -3.727) 6.456 6.948 ( -3.727 -3.727 -3.727) 6.456 7.103 ( -0.606 -0.606 -0.606) 1.050 7.103 ( -0.606 -0.606 -0.606) 1.050 7.137 ( -0.785 -0.785 -0.785) 1.360 7.137 ( -0.785 -0.785 -0.785) 1.360 7.245 ( -2.346 -2.346 -2.346) 4.063 7.418 ( -1.886 -1.886 -1.886) 3.267 7.513 ( -1.066 -1.066 -1.066) 1.847 7.513 ( -1.066 -1.066 -1.066) 1.847 8.644 ( 4.317 4.317 4.317) 7.478 8.644 ( 4.317 4.317 4.317) 7.478 8.678 ( -0.491 -0.491 -0.491) 0.850 9.084 ( -0.588 -0.588 -0.588) 1.018 9.084 ( -0.588 -0.588 -0.588) 1.018 9.182 ( -1.963 -1.963 -1.963) 3.400 9.182 ( -1.963 -1.963 -1.963) 3.400 9.297 ( -1.571 -1.571 -1.571) 2.720 9.649 ( 1.665 1.665 1.665) 2.884 9.689 ( 0.073 0.073 0.073) 0.126 9.709 ( 1.607 1.607 1.607) 2.784 9.709 ( 1.607 1.607 1.607) 2.784 15.916 ( -1.328 -1.328 -1.328) 2.300 15.916 ( -1.328 -1.328 -1.328) 2.300 16.333 ( -2.988 -2.988 -2.988) 5.175 16.333 ( -2.988 -2.988 -2.988) 5.175 16.590 ( -3.537 -3.537 -3.537) 6.125 17.061 ( 0.971 0.971 0.971) 1.682 17.157 ( 0.437 0.437 0.437) 0.756 17.157 ( 0.437 0.437 0.437) 0.756 17.826 ( 3.543 3.543 3.543) 6.137 17.826 ( 3.543 3.543 3.543) 6.137 18.243 ( -2.641 -2.641 -2.641) 4.575 18.637 ( 1.510 1.510 1.510) 2.615 ======================= Grid point 65 (10/20) ======================= q-point: ( 0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.237 ( 6.796 5.365 5.365) 10.185 1.324 ( -0.690 9.658 9.658) 13.676 1.624 ( -3.326 -6.762 -6.762) 10.124 1.668 ( -3.718 -1.975 -1.975) 4.650 1.724 ( -2.603 -3.469 -3.469) 5.553 2.051 ( 2.503 -0.824 -0.824) 2.761 2.077 ( -2.266 -1.381 -1.381) 2.991 2.100 ( -2.007 -0.406 -0.406) 2.088 2.188 ( 5.317 6.226 6.226) 10.286 2.324 ( 2.684 0.554 0.554) 2.796 2.343 ( 0.481 0.680 0.680) 1.076 2.467 ( -1.428 -1.724 -1.724) 2.825 3.223 ( -1.755 -3.912 -3.912) 5.804 3.291 ( -8.454 -3.070 -3.070) 9.504 3.327 ( -10.785 -1.827 -1.827) 11.090 4.253 ( -1.885 -1.119 -1.119) 2.461 4.337 ( 10.486 2.412 2.412) 11.027 4.441 ( 1.523 0.511 0.511) 1.686 4.466 ( -1.490 0.685 0.685) 1.777 4.649 ( 0.402 -0.761 -0.761) 1.148 4.658 ( -3.617 -0.542 -0.542) 3.697 4.939 ( 1.851 0.078 0.078) 1.854 4.956 ( 0.580 0.429 0.429) 0.839 4.958 ( 1.506 -0.421 -0.421) 1.619 5.067 ( -4.481 -0.934 -0.934) 4.672 5.074 ( -3.970 -1.354 -1.354) 4.408 5.350 ( 4.050 2.336 2.336) 5.227 5.394 ( 12.381 1.282 1.282) 12.513 5.473 ( 4.417 -1.141 -1.141) 4.703 5.556 ( -0.467 4.734 4.734) 6.711 5.600 ( -3.889 1.065 1.065) 4.170 5.671 ( 2.279 0.242 0.242) 2.305 5.689 ( 4.069 -1.218 -1.218) 4.419 5.773 ( 5.363 3.856 3.856) 7.648 5.806 ( 2.149 3.038 3.038) 4.803 5.817 ( -1.915 4.260 4.260) 6.322 5.832 ( 0.712 4.162 4.162) 5.929 5.976 ( -0.711 -3.738 -3.738) 5.334 6.028 ( -4.712 -0.952 -0.952) 4.900 6.233 ( 6.542 -2.416 -2.416) 7.381 6.283 ( -1.222 0.183 0.183) 1.250 6.381 ( -1.520 2.663 2.663) 4.061 6.409 ( 5.045 5.118 5.118) 8.823 6.441 ( -3.372 -1.519 -1.519) 3.999 6.472 ( -3.522 0.137 0.137) 3.527 6.639 ( 3.234 -2.988 -2.988) 5.322 6.640 ( 4.110 -2.733 -2.733) 5.642 6.759 ( -0.346 -4.526 -4.526) 6.411 6.778 ( 1.229 -4.496 -4.496) 6.475 6.799 ( -3.666 2.967 2.967) 5.572 6.950 ( -4.081 -2.144 -2.144) 5.084 6.994 ( 2.503 2.552 2.552) 4.392 7.025 ( -9.662 -0.669 -0.669) 9.709 7.036 ( -4.773 -1.686 -1.686) 5.336 7.144 ( -2.956 0.003 0.003) 2.956 7.146 ( -2.669 0.037 0.037) 2.670 7.169 ( -7.666 -2.197 -2.197) 8.271 7.331 ( 2.118 -2.578 -2.578) 4.217 7.478 ( -2.915 -0.165 -0.165) 2.924 7.548 ( -4.490 0.981 0.981) 4.699 8.662 ( 14.361 0.498 0.498) 14.378 8.770 ( 4.368 3.002 3.002) 6.091 8.781 ( 4.764 3.032 3.032) 6.409 9.001 ( 3.727 -1.496 -1.496) 4.286 9.060 ( 0.513 -3.916 -3.916) 5.562 9.109 ( -3.666 0.016 0.016) 3.666 9.171 ( -3.035 -0.416 -0.416) 3.092 9.259 ( -4.861 -0.540 -0.540) 4.921 9.675 ( -2.413 0.284 0.284) 2.446 9.714 ( 0.902 0.781 0.781) 1.425 9.741 ( -0.016 0.690 0.690) 0.975 9.758 ( -0.669 0.991 0.991) 1.553 15.869 ( -0.113 -1.070 -1.070) 1.518 15.898 ( -2.709 -0.276 -0.276) 2.737 16.231 ( 3.726 -1.893 -1.893) 4.588 16.327 ( -1.426 0.591 0.591) 1.653 16.483 ( -4.111 -2.773 -2.773) 5.682 17.103 ( 0.997 1.302 1.302) 2.094 17.139 ( 0.612 -0.087 -0.087) 0.624 17.180 ( -2.997 -0.246 -0.246) 3.017 17.884 ( 4.850 0.984 0.984) 5.046 17.940 ( 3.826 2.878 2.878) 5.586 18.164 ( -4.310 -2.183 -2.183) 5.302 18.673 ( 2.435 0.709 0.709) 2.633 ======================= Grid point 69 (11/20) ======================= q-point: (-0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.672 ( 21.663 -0.000 -0.000) 21.663 0.672 ( 21.663 -0.000 -0.000) 21.663 1.072 ( 33.519 -0.000 -0.000) 33.519 1.905 ( -1.494 0.000 0.000) 1.494 1.905 ( -1.494 0.000 0.000) 1.494 1.964 ( 0.452 -0.000 -0.000) 0.452 2.176 ( -4.777 0.000 0.000) 4.777 2.176 ( -4.777 0.000 0.000) 4.777 2.217 ( -4.035 0.000 0.000) 4.035 2.336 ( -2.223 0.000 0.000) 2.223 2.356 ( -0.022 0.000 0.000) 0.022 2.590 ( -0.779 0.000 0.000) 0.779 3.731 ( -9.678 0.000 0.000) 9.678 3.731 ( -9.678 0.000 0.000) 9.678 3.784 ( -10.962 0.000 0.000) 10.962 4.088 ( -0.519 0.000 0.000) 0.519 4.315 ( 6.007 -0.000 -0.000) 6.007 4.315 ( 6.007 -0.000 -0.000) 6.007 4.481 ( -1.032 0.000 0.000) 1.032 4.583 ( 2.800 -0.000 -0.000) 2.800 4.583 ( 2.800 -0.000 -0.000) 2.800 4.665 ( 8.654 -0.000 -0.000) 8.654 5.048 ( -0.490 0.000 0.000) 0.490 5.048 ( -0.490 0.000 0.000) 0.490 5.096 ( 0.483 -0.000 -0.000) 0.483 5.154 ( -4.547 0.000 0.000) 4.547 5.177 ( 1.973 -0.000 -0.000) 1.973 5.208 ( 1.981 -0.000 -0.000) 1.981 5.208 ( 1.981 -0.000 -0.000) 1.981 5.354 ( 6.981 -0.000 -0.000) 6.981 5.499 ( 0.225 -0.000 -0.000) 0.225 5.499 ( 0.225 -0.000 -0.000) 0.225 5.619 ( 3.232 -0.000 -0.000) 3.232 5.683 ( 0.761 -0.000 -0.000) 0.761 5.766 ( 3.444 -0.000 -0.000) 3.444 5.766 ( 3.444 -0.000 -0.000) 3.444 5.839 ( -5.085 0.000 0.000) 5.085 5.878 ( -1.255 0.000 0.000) 1.255 5.930 ( 5.053 -0.000 -0.000) 5.053 5.930 ( 5.053 -0.000 -0.000) 5.053 5.968 ( 7.794 -0.000 -0.000) 7.794 6.377 ( -9.673 0.000 0.000) 9.673 6.488 ( -5.192 0.000 0.000) 5.192 6.488 ( -5.192 0.000 0.000) 5.192 6.743 ( 8.232 -0.000 -0.000) 8.232 6.743 ( 8.232 -0.000 -0.000) 8.232 6.769 ( -4.550 0.000 0.000) 4.550 6.963 ( 0.844 -0.000 -0.000) 0.844 6.967 ( 1.501 -0.000 -0.000) 1.501 6.970 ( -6.694 0.000 0.000) 6.694 7.003 ( 8.850 -0.000 -0.000) 8.850 7.052 ( -4.857 0.000 0.000) 4.857 7.052 ( -4.857 0.000 0.000) 4.857 7.130 ( -0.937 0.000 0.000) 0.937 7.130 ( -0.937 0.000 0.000) 0.937 7.188 ( 1.644 -0.000 -0.000) 1.644 7.319 ( -1.947 0.000 0.000) 1.947 7.476 ( 3.384 -0.000 -0.000) 3.384 7.597 ( -3.500 0.000 0.000) 3.500 7.714 ( 5.608 -0.000 -0.000) 5.608 8.419 ( -0.856 0.000 0.000) 0.856 8.419 ( -0.856 0.000 0.000) 0.856 8.772 ( -10.487 0.000 0.000) 10.487 8.999 ( -6.410 0.000 0.000) 6.410 9.059 ( -1.450 0.000 0.000) 1.450 9.242 ( -6.635 0.000 0.000) 6.635 9.242 ( -6.635 0.000 0.000) 6.635 9.302 ( -3.738 0.000 0.000) 3.738 9.608 ( 8.767 -0.000 -0.000) 8.767 9.646 ( 6.246 -0.000 -0.000) 6.246 9.646 ( 6.246 -0.000 -0.000) 6.246 9.832 ( 7.512 -0.000 -0.000) 7.512 15.968 ( -1.124 0.000 0.000) 1.124 15.968 ( -1.124 0.000 0.000) 1.124 16.438 ( -12.514 0.000 0.000) 12.514 16.658 ( -6.778 0.000 0.000) 6.778 16.658 ( -6.778 0.000 0.000) 6.778 16.829 ( -8.247 0.000 0.000) 8.247 17.115 ( 5.204 -0.000 -0.000) 5.204 17.334 ( 15.223 -0.000 -0.000) 15.223 17.631 ( 1.672 -0.000 -0.000) 1.672 17.631 ( 1.672 -0.000 -0.000) 1.672 18.339 ( -1.760 0.000 0.000) 1.760 18.578 ( 0.241 -0.000 -0.000) 0.241 ======================= Grid point 72 (12/20) ======================= q-point: ( 0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.370 ( -1.905 -1.905 -1.445) 3.057 1.370 ( 0.329 0.329 3.021) 3.057 1.548 ( 1.825 1.825 -1.825) 3.162 1.643 ( -2.992 -2.992 -0.174) 4.235 1.643 ( -0.881 -0.881 4.047) 4.235 2.046 ( 0.722 0.722 -0.722) 1.251 2.060 ( -0.278 -0.278 -0.540) 0.667 2.060 ( 0.267 0.267 0.550) 0.667 2.304 ( 3.207 3.207 -3.207) 5.555 2.357 ( -0.130 -0.130 -0.059) 0.193 2.357 ( -0.004 -0.004 0.193) 0.193 2.430 ( -1.803 -1.803 1.803) 3.122 3.174 ( -0.880 -0.880 0.880) 1.524 3.213 ( -3.908 -3.908 2.246) 5.966 3.213 ( -2.800 -2.800 4.463) 5.966 4.229 ( -0.800 -0.800 0.800) 1.385 4.454 ( 0.876 0.876 -1.882) 2.252 4.454 ( 1.546 1.546 -0.540) 2.252 4.530 ( -1.672 -1.672 -7.582) 7.942 4.530 ( 4.497 4.497 4.757) 7.942 4.656 ( -2.955 -2.955 2.955) 5.118 4.956 ( 1.310 1.310 -1.383) 2.312 4.956 ( 1.358 1.358 -1.286) 2.312 4.996 ( -1.410 -1.410 -1.007) 2.234 4.996 ( 0.201 0.201 2.215) 2.234 5.042 ( -3.148 -3.148 3.148) 5.453 5.415 ( 2.555 2.555 -2.555) 4.425 5.504 ( 0.326 0.326 -2.438) 2.481 5.504 ( 1.734 1.734 0.378) 2.481 5.598 ( 3.739 3.739 -11.040) 12.241 5.598 ( 8.606 8.606 -1.305) 12.241 5.600 ( -4.062 -4.062 4.062) 7.035 5.824 ( 0.667 0.667 -2.338) 2.520 5.824 ( 1.781 1.781 -0.110) 2.520 5.838 ( -4.010 -4.010 4.010) 6.946 5.889 ( -1.004 -1.004 -0.173) 1.431 5.889 ( -0.220 -0.220 1.397) 1.431 5.892 ( -0.048 -0.048 0.048) 0.083 5.926 ( -2.355 -2.355 2.355) 4.078 6.263 ( 0.362 0.362 -0.362) 0.627 6.319 ( -1.955 -1.955 -2.991) 4.073 6.319 ( 1.343 1.343 3.604) 4.073 6.414 ( -1.412 -1.412 0.098) 1.999 6.414 ( -0.536 -0.536 1.849) 1.999 6.569 ( 0.712 0.712 -0.712) 1.232 6.633 ( 5.644 5.644 -5.644) 9.776 6.677 ( 2.005 2.005 -5.897) 6.543 6.677 ( 4.600 4.600 -0.707) 6.543 6.807 ( -3.624 -3.624 -4.213) 6.634 6.807 ( 1.601 1.601 6.236) 6.634 6.870 ( -5.645 -5.645 5.645) 9.778 6.964 ( -3.395 -3.395 3.065) 5.696 6.964 ( -3.175 -3.175 3.504) 5.696 6.998 ( -3.794 -3.794 3.794) 6.572 7.090 ( -2.389 -2.389 -2.063) 3.958 7.090 ( 0.579 0.579 3.872) 3.958 7.131 ( -1.433 -1.433 1.433) 2.482 7.382 ( 0.739 0.739 -5.873) 5.966 7.382 ( 4.162 4.162 0.972) 5.966 7.551 ( -6.277 -6.277 6.277) 10.872 8.834 ( 3.790 3.790 -5.498) 7.679 8.834 ( 4.929 4.929 -3.221) 7.679 8.904 ( -1.066 -1.066 -8.960) 9.086 8.904 ( 5.618 5.618 4.408) 9.086 9.022 ( 4.731 4.731 -4.731) 8.195 9.096 ( -3.910 -3.910 3.910) 6.773 9.168 ( -3.238 -3.238 -0.637) 4.623 9.168 ( -0.655 -0.655 4.529) 4.623 9.666 ( -2.269 -2.269 2.269) 3.930 9.738 ( -0.470 -0.470 -0.457) 0.807 9.738 ( 0.148 0.148 0.779) 0.807 9.764 ( -1.321 -1.321 1.321) 2.287 15.867 ( -0.796 -0.796 -0.023) 1.126 15.867 ( -0.250 -0.250 1.069) 1.126 16.246 ( 3.841 3.841 -3.841) 6.653 16.372 ( -3.205 -3.205 -2.475) 5.165 16.372 ( 0.582 0.582 5.099) 5.165 17.122 ( 1.980 1.980 -1.980) 3.430 17.150 ( -2.310 -2.310 -0.239) 3.276 17.150 ( -0.611 -0.611 3.160) 3.276 17.925 ( 4.068 4.068 -4.068) 7.045 18.055 ( -3.707 -3.707 -3.164) 6.124 18.055 ( 0.874 0.874 5.998) 6.124 18.699 ( 1.251 1.251 -1.251) 2.167 ======================= Grid point 77 (13/20) ======================= q-point: (-0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.979 ( 19.695 -0.721 -0.000) 19.709 1.038 ( 18.430 -7.588 -0.000) 19.931 1.598 ( 21.308 -9.275 -0.000) 23.239 1.841 ( -3.255 3.636 0.000) 4.880 1.861 ( -3.409 1.631 0.000) 3.779 1.918 ( -4.099 2.252 0.000) 4.677 2.087 ( -4.886 1.727 0.000) 5.182 2.120 ( -5.209 -2.370 0.000) 5.723 2.142 ( -4.613 -0.498 0.000) 4.640 2.298 ( -0.380 1.190 0.000) 1.249 2.373 ( 3.971 1.624 -0.000) 4.290 2.578 ( 1.417 2.491 -0.000) 2.866 3.498 ( -7.738 9.647 0.000) 12.367 3.588 ( -7.293 1.647 0.000) 7.476 3.646 ( -6.662 1.160 0.000) 6.762 4.106 ( 1.930 -0.374 -0.000) 1.966 4.348 ( 2.038 3.605 -0.000) 4.141 4.407 ( 1.413 -1.789 -0.000) 2.280 4.479 ( 0.001 -1.709 -0.000) 1.709 4.603 ( 2.556 0.533 -0.000) 2.611 4.623 ( 3.274 -0.418 -0.000) 3.301 4.829 ( 3.432 -4.694 -0.000) 5.815 4.991 ( -1.865 3.881 0.000) 4.306 5.026 ( -0.526 1.844 0.000) 1.918 5.090 ( -3.286 -0.429 0.000) 3.314 5.139 ( -0.962 -4.860 -0.000) 4.955 5.203 ( 0.483 -0.438 -0.000) 0.652 5.261 ( 1.755 -4.513 -0.000) 4.842 5.300 ( 4.123 -5.457 -0.000) 6.840 5.415 ( 6.716 4.392 -0.000) 8.025 5.516 ( 1.638 1.006 -0.000) 1.922 5.577 ( 5.066 -3.263 -0.000) 6.026 5.670 ( 0.505 1.329 0.000) 1.421 5.696 ( 3.005 -0.197 -0.000) 3.011 5.744 ( 0.998 1.023 -0.000) 1.429 5.788 ( 4.397 2.456 -0.000) 5.036 5.871 ( 2.114 -1.008 -0.000) 2.341 5.897 ( 3.106 -3.495 -0.000) 4.676 6.000 ( 4.648 0.726 -0.000) 4.704 6.068 ( 5.703 -4.619 -0.000) 7.339 6.140 ( 9.974 -4.736 -0.000) 11.041 6.295 ( -5.702 -5.956 0.000) 8.245 6.381 ( -6.530 1.880 0.000) 6.795 6.401 ( -6.986 -1.128 0.000) 7.076 6.643 ( -8.793 2.261 0.000) 9.079 6.752 ( -6.153 6.900 0.000) 9.245 6.795 ( 2.267 5.532 0.000) 5.978 6.885 ( 3.346 0.003 -0.000) 3.346 6.911 ( 0.324 5.341 0.000) 5.351 6.943 ( -6.142 3.781 0.000) 7.212 6.990 ( -1.086 0.129 0.000) 1.094 7.028 ( 1.088 -0.923 -0.000) 1.426 7.100 ( 0.359 1.635 0.000) 1.674 7.154 ( 3.988 -0.527 -0.000) 4.023 7.166 ( 4.459 -1.623 -0.000) 4.745 7.212 ( 2.362 -0.465 -0.000) 2.408 7.285 ( -1.061 0.946 0.000) 1.422 7.477 ( -0.343 3.107 0.000) 3.126 7.521 ( -3.572 1.053 0.000) 3.724 7.776 ( 9.621 5.222 -0.000) 10.947 8.382 ( -1.992 2.717 0.000) 3.369 8.513 ( -0.738 -10.581 -0.000) 10.607 8.656 ( -5.602 -2.446 0.000) 6.112 8.901 ( -7.770 -1.269 0.000) 7.873 9.053 ( -3.946 -3.172 0.000) 5.063 9.116 ( -8.152 1.040 0.000) 8.218 9.146 ( -7.364 -2.448 0.000) 7.760 9.252 ( -5.403 -2.366 0.000) 5.899 9.716 ( 7.074 1.154 -0.000) 7.167 9.742 ( 6.282 0.359 -0.000) 6.292 9.748 ( 5.994 -0.322 -0.000) 6.003 9.909 ( 9.790 6.467 -0.000) 11.733 15.935 ( -1.286 1.890 0.000) 2.286 15.951 ( -1.024 -0.181 0.000) 1.040 16.252 ( -10.051 1.507 0.000) 10.163 16.450 ( -7.343 7.121 0.000) 10.229 16.554 ( -7.166 -0.731 0.000) 7.203 16.829 ( -10.191 -12.875 0.000) 16.420 17.174 ( 7.186 4.147 -0.000) 8.296 17.458 ( 9.995 8.169 -0.000) 12.909 17.678 ( 0.523 -3.316 -0.000) 3.357 17.743 ( 5.086 -6.835 -0.000) 8.520 18.293 ( -2.467 1.795 0.000) 3.051 18.585 ( -0.621 -1.277 -0.000) 1.420 ======================= Grid point 85 (14/20) ======================= q-point: (-0.43 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.246 ( 13.665 0.787 -0.000) 13.688 1.409 ( 13.675 -9.486 -0.000) 16.643 1.702 ( -5.728 4.519 0.000) 7.296 1.726 ( -4.048 5.110 0.000) 6.519 1.755 ( -3.992 3.808 0.000) 5.517 1.955 ( 2.174 -3.224 -0.000) 3.888 2.014 ( -2.273 -1.542 0.000) 2.746 2.085 ( -4.946 -3.767 0.000) 6.217 2.120 ( -3.232 -3.090 0.000) 4.472 2.334 ( 7.225 0.995 -0.000) 7.293 2.401 ( 3.958 3.893 -0.000) 5.552 2.550 ( 2.784 5.103 -0.000) 5.813 3.300 ( -1.531 6.029 0.000) 6.221 3.486 ( -3.614 0.417 0.000) 3.638 3.564 ( -2.801 0.056 0.000) 2.801 4.137 ( 4.484 3.122 -0.000) 5.464 4.313 ( 0.954 2.718 0.000) 2.880 4.425 ( 0.438 -0.151 -0.000) 0.463 4.502 ( -1.062 -1.708 0.000) 2.011 4.613 ( 1.112 1.455 -0.000) 1.831 4.689 ( 2.311 -0.771 -0.000) 2.437 4.882 ( 0.133 -0.844 -0.000) 0.855 4.916 ( -2.067 1.451 0.000) 2.525 4.996 ( 0.427 1.501 0.000) 1.561 5.060 ( -2.794 -1.757 0.000) 3.301 5.202 ( -1.618 -4.825 -0.000) 5.089 5.219 ( 0.922 -0.313 -0.000) 0.974 5.306 ( 1.215 2.400 0.000) 2.690 5.434 ( 5.444 3.457 -0.000) 6.448 5.459 ( 2.107 -5.851 -0.000) 6.219 5.574 ( -1.316 -1.125 0.000) 1.732 5.602 ( -1.013 -1.338 0.000) 1.679 5.654 ( -0.179 -0.966 -0.000) 0.983 5.737 ( 5.661 -2.798 -0.000) 6.315 5.836 ( 3.124 -0.234 -0.000) 3.133 5.862 ( 6.475 0.828 -0.000) 6.528 5.917 ( -3.204 0.266 0.000) 3.215 5.939 ( 6.356 2.912 -0.000) 6.991 6.054 ( 1.152 -2.016 -0.000) 2.322 6.126 ( -1.628 2.142 0.000) 2.690 6.312 ( 0.489 -1.519 -0.000) 1.595 6.340 ( -3.147 -5.518 0.000) 6.352 6.363 ( 1.188 -5.838 -0.000) 5.958 6.397 ( 0.945 -7.089 -0.000) 7.152 6.484 ( -8.326 -3.923 0.000) 9.204 6.592 ( 1.314 5.575 0.000) 5.728 6.668 ( -3.655 8.764 0.000) 9.496 6.758 ( -3.929 8.699 0.000) 9.545 6.816 ( 1.659 7.338 0.000) 7.523 6.885 ( -2.318 -0.035 0.000) 2.319 6.999 ( 4.222 2.879 -0.000) 5.110 7.072 ( 6.047 2.621 -0.000) 6.590 7.093 ( -1.051 -1.000 0.000) 1.451 7.162 ( 0.406 2.747 0.000) 2.776 7.198 ( 2.999 2.717 -0.000) 4.047 7.291 ( 2.124 -2.105 -0.000) 2.991 7.296 ( 2.667 -0.152 -0.000) 2.671 7.411 ( -4.448 -0.565 0.000) 4.484 7.479 ( -0.565 0.906 0.000) 1.067 7.837 ( 9.653 6.849 -0.000) 11.836 8.308 ( -1.515 1.924 0.000) 2.449 8.626 ( -2.472 -6.374 -0.000) 6.837 8.668 ( -0.594 -3.013 -0.000) 3.071 8.835 ( -5.538 -4.138 0.000) 6.914 8.996 ( -7.780 -2.076 0.000) 8.052 9.005 ( -9.664 -6.023 0.000) 11.388 9.129 ( -4.039 -4.995 0.000) 6.424 9.216 ( -6.253 -4.645 0.000) 7.790 9.783 ( 5.819 3.075 -0.000) 6.582 9.804 ( 4.400 2.267 -0.000) 4.950 9.814 ( 4.125 1.799 -0.000) 4.501 9.938 ( 9.920 9.057 -0.000) 13.432 15.888 ( -0.253 2.067 0.000) 2.082 15.948 ( -0.369 -0.693 0.000) 0.785 16.121 ( -5.977 -0.759 0.000) 6.025 16.304 ( -4.311 0.536 0.000) 4.344 16.484 ( -5.426 -2.823 0.000) 6.117 16.859 ( -11.609 -12.703 0.000) 17.209 17.206 ( 7.789 6.554 -0.000) 10.180 17.457 ( 6.417 7.025 -0.000) 9.514 17.722 ( -1.747 -3.367 0.000) 3.793 17.901 ( 6.043 -1.109 -0.000) 6.143 18.227 ( -2.780 0.917 0.000) 2.927 18.594 ( -1.495 -1.892 0.000) 2.411 ======================= Grid point 86 (15/20) ======================= q-point: (-0.29 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.281 ( 14.889 -2.178 2.178) 15.204 1.295 ( 16.158 -2.399 2.399) 16.510 1.735 ( -6.394 3.977 -3.977) 8.516 1.741 ( -1.795 1.902 -1.902) 3.234 1.838 ( -4.076 1.862 -1.862) 4.853 1.900 ( 2.678 -3.747 3.747) 5.937 2.021 ( -5.226 -0.109 0.109) 5.228 2.041 ( -4.740 -0.800 0.800) 4.873 2.095 ( -2.045 -1.914 1.914) 3.393 2.342 ( 6.966 -0.179 0.179) 6.970 2.434 ( 5.307 1.878 -1.878) 5.934 2.594 ( 2.966 2.774 -2.774) 4.918 3.368 ( -4.484 4.867 -4.867) 8.214 3.469 ( -3.221 2.455 -2.455) 4.736 3.541 ( -4.427 2.129 -2.129) 5.354 4.191 ( 6.399 -1.834 1.834) 6.905 4.341 ( 0.051 2.690 -2.690) 3.804 4.430 ( 1.178 -0.761 0.761) 1.595 4.467 ( -0.779 0.686 -0.686) 1.244 4.609 ( -0.289 1.386 -1.386) 1.981 4.703 ( 3.805 -1.386 1.386) 4.280 4.877 ( 0.190 -1.106 1.106) 1.576 4.941 ( -2.972 1.441 -1.441) 3.604 5.006 ( 0.597 0.676 -0.676) 1.127 5.048 ( -1.676 0.263 -0.263) 1.717 5.163 ( -2.308 -4.594 4.594) 6.894 5.224 ( 2.289 -1.560 1.560) 3.179 5.320 ( 1.780 -3.218 3.218) 4.887 5.386 ( 2.944 -0.555 0.555) 3.047 5.440 ( 6.188 3.173 -3.173) 7.644 5.547 ( -0.991 1.358 -1.358) 2.161 5.617 ( -3.260 -1.524 1.524) 3.909 5.661 ( 3.992 -2.514 2.514) 5.346 5.788 ( 3.508 -0.210 0.210) 3.521 5.819 ( 5.943 0.076 -0.076) 5.944 5.833 ( 3.415 2.102 -2.102) 4.528 5.896 ( 6.065 -0.565 0.565) 6.117 5.988 ( 1.114 -2.411 2.411) 3.586 6.052 ( 2.668 -0.569 0.569) 2.787 6.132 ( -0.018 -0.981 0.981) 1.388 6.263 ( -7.113 -3.325 3.325) 8.526 6.298 ( 2.148 -1.274 1.274) 2.803 6.321 ( -2.508 -0.826 0.826) 2.766 6.342 ( 8.483 -3.923 3.923) 10.136 6.451 ( -14.925 -1.648 1.648) 15.106 6.656 ( -1.656 4.499 -4.499) 6.575 6.738 ( -4.132 3.615 -3.615) 6.574 6.830 ( 1.239 6.060 -6.060) 8.659 6.852 ( -2.439 3.146 -3.146) 5.074 6.947 ( -2.784 -0.242 0.242) 2.805 7.002 ( 0.384 -1.070 1.070) 1.561 7.052 ( 0.934 -1.749 1.749) 2.644 7.139 ( 5.201 3.909 -3.909) 7.590 7.195 ( 7.052 2.615 -2.615) 7.962 7.241 ( 3.468 1.061 -1.061) 3.779 7.242 ( 3.868 1.932 -1.932) 4.735 7.262 ( 0.382 0.100 -0.100) 0.408 7.418 ( -4.197 2.804 -2.804) 5.774 7.446 ( -0.336 4.627 -4.627) 6.553 7.889 ( 9.924 3.878 -3.878) 11.339 8.440 ( -3.723 -3.642 3.642) 6.356 8.480 ( -0.669 -5.320 5.320) 7.553 8.653 ( -0.439 -4.791 4.791) 6.790 8.791 ( -9.184 -2.341 2.341) 9.762 8.956 ( -10.982 0.658 -0.658) 11.022 8.991 ( -7.955 -3.099 3.099) 9.083 9.084 ( -4.213 -3.312 3.312) 6.300 9.175 ( -6.357 -1.753 1.753) 6.824 9.808 ( 6.337 1.440 -1.440) 6.656 9.821 ( 5.667 1.478 -1.478) 6.040 9.829 ( 5.111 1.023 -1.023) 5.312 10.012 ( 9.787 5.523 -5.523) 12.521 15.917 ( -0.629 1.016 -1.016) 1.569 15.929 ( -0.648 0.357 -0.357) 0.821 16.116 ( -7.764 -0.202 0.202) 7.770 16.333 ( -4.952 1.533 -1.533) 5.406 16.438 ( -7.572 -0.418 0.418) 7.595 16.752 ( -11.034 -9.502 9.502) 17.387 17.271 ( 8.890 3.075 -3.075) 9.896 17.490 ( 4.547 7.341 -7.341) 11.334 17.712 ( -0.630 -2.925 2.925) 4.185 17.889 ( 7.624 -4.638 4.638) 10.057 18.233 ( -3.655 1.936 -1.936) 4.567 18.580 ( -1.558 -1.454 1.454) 2.580 ======================= Grid point 92 (16/20) ======================= q-point: (-0.43 0.57 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.425 ( 6.622 6.622 2.978) 9.827 1.536 ( 1.832 1.832 -3.695) 4.512 1.578 ( 0.134 0.134 -3.093) 3.099 1.720 ( 0.921 0.921 -0.164) 1.313 1.738 ( 0.880 0.880 1.732) 2.133 1.935 ( -5.226 -5.226 -1.496) 7.541 1.968 ( -1.170 -1.170 2.012) 2.605 2.014 ( -3.501 -3.501 -0.926) 5.036 2.107 ( -2.885 -2.885 3.662) 5.482 2.444 ( 4.056 4.056 -1.183) 5.857 2.445 ( 4.739 4.739 -0.882) 6.760 2.587 ( 4.116 4.116 -2.534) 6.348 3.286 ( 1.723 1.723 -2.466) 3.467 3.430 ( 0.646 0.646 -1.825) 2.041 3.486 ( -0.859 -0.859 -4.894) 5.043 4.278 ( 5.587 5.587 5.832) 9.820 4.317 ( 1.646 1.646 -1.794) 2.939 4.449 ( -1.054 -1.054 -4.248) 4.502 4.449 ( 0.546 0.546 2.697) 2.806 4.570 ( -2.154 -2.154 -4.972) 5.831 4.750 ( 2.398 2.398 1.393) 3.667 4.887 ( -0.561 -0.561 0.430) 0.902 4.893 ( -1.036 -1.036 0.508) 1.551 5.011 ( 1.042 1.042 0.706) 1.634 5.033 ( -0.381 -0.381 -0.452) 0.703 5.185 ( -4.616 -4.616 3.772) 7.540 5.277 ( 0.760 0.760 5.512) 5.616 5.329 ( 2.777 2.777 -0.877) 4.024 5.410 ( 1.107 1.107 -6.985) 7.158 5.500 ( -0.753 -0.753 0.594) 1.220 5.515 ( 2.717 2.717 -2.011) 4.337 5.651 ( -2.557 -2.557 1.931) 4.100 5.706 ( 0.598 0.598 5.983) 6.043 5.791 ( -2.798 -2.798 -2.255) 4.555 5.818 ( 0.107 0.107 2.430) 2.435 5.863 ( 1.708 1.708 -2.385) 3.394 5.980 ( 4.585 4.585 -0.376) 6.495 5.997 ( 2.340 2.340 -0.890) 3.427 6.107 ( -1.091 -1.091 6.714) 6.890 6.134 ( 3.985 3.985 -0.226) 5.640 6.227 ( -6.818 -6.818 0.693) 9.667 6.266 ( -7.985 -7.985 -0.663) 11.312 6.323 ( -3.140 -3.140 3.108) 5.420 6.378 ( -3.976 -3.976 -0.764) 5.675 6.542 ( 1.870 1.870 1.359) 2.973 6.552 ( 0.855 0.855 1.731) 2.111 6.668 ( -1.143 -1.143 -4.341) 4.632 6.749 ( 8.768 8.768 -0.436) 12.407 6.850 ( 5.997 5.997 -5.660) 10.197 6.872 ( -0.872 -0.872 0.749) 1.443 7.020 ( -2.942 -2.942 -1.584) 4.452 7.069 ( 2.944 2.944 2.466) 4.839 7.152 ( 1.354 1.354 -3.301) 3.816 7.200 ( 6.790 6.790 0.898) 9.644 7.248 ( 2.723 2.723 0.932) 3.962 7.291 ( 2.588 2.588 -4.174) 5.552 7.312 ( 1.679 1.679 -3.589) 4.303 7.335 ( -1.253 -1.253 -2.207) 2.830 7.387 ( 1.787 1.787 -10.116) 10.427 7.939 ( 7.376 7.376 -3.598) 11.034 8.409 ( -0.484 -0.484 12.267) 12.286 8.576 ( -6.287 -6.287 0.457) 8.902 8.685 ( -2.720 -2.720 5.327) 6.571 8.763 ( -5.533 -5.533 0.927) 7.879 8.821 ( -6.816 -6.816 -1.789) 9.804 8.945 ( -7.545 -7.545 5.471) 11.992 9.090 ( -3.448 -3.448 2.785) 5.616 9.131 ( -4.965 -4.965 0.767) 7.063 9.849 ( 4.185 4.185 -1.689) 6.155 9.852 ( 3.602 3.602 -1.644) 5.353 9.859 ( 3.223 3.223 -1.663) 4.851 10.042 ( 8.484 8.484 -4.792) 12.919 15.896 ( 1.107 1.107 0.304) 1.595 15.928 ( -0.351 -0.351 -1.701) 1.772 16.053 ( -3.775 -3.775 1.044) 5.440 16.285 ( -1.309 -1.309 3.475) 3.937 16.381 ( -4.919 -4.919 -2.488) 7.387 16.745 ( -11.240 -11.240 7.738) 17.679 17.326 ( 7.925 7.925 -0.372) 11.214 17.453 ( 4.055 4.055 -8.887) 10.577 17.730 ( -1.926 -1.926 3.230) 4.225 18.015 ( 2.985 2.985 4.795) 6.388 18.162 ( -1.997 -1.997 -3.429) 4.442 18.579 ( -1.989 -1.989 1.537) 3.206 ======================= Grid point 137 (17/20) ======================= q-point: (-0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.247 ( 16.349 -0.000 -0.000) 16.349 1.247 ( 16.349 -0.000 -0.000) 16.349 1.790 ( 8.741 -0.000 -0.000) 8.741 1.821 ( -3.764 0.000 0.000) 3.764 1.821 ( -3.764 0.000 0.000) 3.764 1.839 ( -7.548 0.000 0.000) 7.548 2.030 ( -4.290 0.000 0.000) 4.290 2.030 ( -4.290 0.000 0.000) 4.290 2.059 ( -4.920 0.000 0.000) 4.920 2.341 ( 7.092 -0.000 -0.000) 7.092 2.465 ( 5.968 -0.000 -0.000) 5.968 2.639 ( 3.612 -0.000 -0.000) 3.612 3.497 ( -6.085 0.000 0.000) 6.085 3.497 ( -6.085 0.000 0.000) 6.085 3.514 ( -6.903 0.000 0.000) 6.903 4.179 ( 8.405 -0.000 -0.000) 8.405 4.417 ( 0.736 -0.000 -0.000) 0.736 4.417 ( 0.736 -0.000 -0.000) 0.736 4.437 ( -1.529 0.000 0.000) 1.529 4.671 ( 4.369 -0.000 -0.000) 4.369 4.671 ( 4.369 -0.000 -0.000) 4.369 4.835 ( 2.437 -0.000 -0.000) 2.437 4.995 ( -5.118 0.000 0.000) 5.118 5.029 ( -1.204 0.000 0.000) 1.204 5.029 ( -1.204 0.000 0.000) 1.204 5.090 ( -0.841 0.000 0.000) 0.841 5.253 ( 3.102 -0.000 -0.000) 3.102 5.255 ( 2.360 -0.000 -0.000) 2.360 5.255 ( 2.360 -0.000 -0.000) 2.360 5.577 ( -7.952 0.000 0.000) 7.952 5.597 ( 8.694 -0.000 -0.000) 8.694 5.598 ( 4.834 -0.000 -0.000) 4.834 5.598 ( 4.834 -0.000 -0.000) 4.834 5.818 ( 4.284 -0.000 -0.000) 4.284 5.821 ( 9.204 -0.000 -0.000) 9.204 5.867 ( 1.765 -0.000 -0.000) 1.765 5.867 ( 1.765 -0.000 -0.000) 1.765 5.899 ( 1.836 -0.000 -0.000) 1.836 6.085 ( -6.357 0.000 0.000) 6.357 6.129 ( 4.447 -0.000 -0.000) 4.447 6.129 ( 4.447 -0.000 -0.000) 4.447 6.279 ( 9.852 -0.000 -0.000) 9.852 6.310 ( -3.218 0.000 0.000) 3.218 6.310 ( -3.218 0.000 0.000) 3.218 6.420 ( -18.894 0.000 0.000) 18.894 6.804 ( -2.373 0.000 0.000) 2.373 6.814 ( -5.817 0.000 0.000) 5.817 6.814 ( -5.817 0.000 0.000) 5.817 6.903 ( -2.407 0.000 0.000) 2.407 6.979 ( 4.035 -0.000 -0.000) 4.035 6.979 ( 4.035 -0.000 -0.000) 4.035 7.006 ( -1.491 0.000 0.000) 1.491 7.239 ( 8.105 -0.000 -0.000) 8.105 7.239 ( 8.105 -0.000 -0.000) 8.105 7.242 ( 3.046 -0.000 -0.000) 3.046 7.255 ( 2.623 -0.000 -0.000) 2.623 7.277 ( 1.160 -0.000 -0.000) 1.160 7.467 ( -4.518 0.000 0.000) 4.518 7.510 ( 0.050 -0.000 -0.000) 0.050 7.962 ( 8.854 -0.000 -0.000) 8.854 8.395 ( -0.590 0.000 0.000) 0.590 8.395 ( -0.590 0.000 0.000) 0.590 8.541 ( -4.699 0.000 0.000) 4.699 8.754 ( -9.422 0.000 0.000) 9.422 8.969 ( -11.778 0.000 0.000) 11.778 8.969 ( -11.778 0.000 0.000) 11.778 9.008 ( -1.925 0.000 0.000) 1.925 9.142 ( -6.446 0.000 0.000) 6.446 9.831 ( 6.773 -0.000 -0.000) 6.773 9.845 ( 6.456 -0.000 -0.000) 6.456 9.845 ( 6.456 -0.000 -0.000) 6.456 10.102 ( 9.178 -0.000 -0.000) 9.178 15.932 ( -1.064 0.000 0.000) 1.064 15.932 ( -1.064 0.000 0.000) 1.064 16.117 ( -8.728 0.000 0.000) 8.728 16.429 ( -7.774 0.000 0.000) 7.774 16.429 ( -7.774 0.000 0.000) 7.774 16.525 ( -11.038 0.000 0.000) 11.038 17.328 ( 8.758 -0.000 -0.000) 8.758 17.659 ( 0.026 -0.000 -0.000) 0.026 17.659 ( 0.026 -0.000 -0.000) 0.026 17.762 ( 12.847 -0.000 -0.000) 12.847 18.263 ( -3.650 0.000 0.000) 3.650 18.558 ( -1.465 0.000 0.000) 1.465 ======================= Grid point 144 (18/20) ======================= q-point: (-0.43 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.452 ( 10.723 0.923 -0.000) 10.763 1.491 ( 10.887 -4.631 -0.000) 11.831 1.683 ( -5.884 4.290 0.000) 7.281 1.744 ( -2.265 3.203 0.000) 3.923 1.752 ( -2.476 2.340 0.000) 3.406 1.867 ( -4.257 -5.537 0.000) 6.984 1.956 ( -2.899 1.079 0.000) 3.093 1.991 ( -2.938 -1.977 0.000) 3.541 2.024 ( -3.540 -2.790 0.000) 4.507 2.480 ( 9.455 1.195 -0.000) 9.531 2.527 ( 4.844 3.205 -0.000) 5.809 2.671 ( 4.112 3.511 -0.000) 5.408 3.357 ( -1.867 4.293 0.000) 4.681 3.426 ( -3.627 -0.788 0.000) 3.712 3.483 ( -4.502 -3.348 0.000) 5.610 4.324 ( 12.688 4.244 -0.000) 13.379 4.370 ( 0.470 2.932 0.000) 2.969 4.421 ( -0.129 -0.590 -0.000) 0.604 4.457 ( -1.510 -2.261 0.000) 2.719 4.667 ( 1.515 5.795 0.000) 5.990 4.746 ( 4.837 0.323 -0.000) 4.848 4.871 ( 0.123 -0.983 -0.000) 0.991 4.903 ( -2.778 2.318 0.000) 3.618 5.012 ( -0.515 -0.489 0.000) 0.710 5.035 ( -0.950 -1.143 0.000) 1.486 5.083 ( -3.131 -3.371 0.000) 4.600 5.250 ( 3.331 1.969 -0.000) 3.870 5.321 ( 2.647 -1.694 -0.000) 3.143 5.431 ( 3.328 -5.911 -0.000) 6.783 5.495 ( -1.955 -5.153 -0.000) 5.512 5.599 ( 4.568 6.460 -0.000) 7.912 5.630 ( 5.246 4.070 -0.000) 6.640 5.702 ( 1.501 3.508 0.000) 3.816 5.786 ( -0.423 2.221 0.000) 2.261 5.824 ( -5.574 1.582 0.000) 5.794 5.910 ( 3.164 1.052 -0.000) 3.334 5.961 ( -0.550 -5.661 -0.000) 5.687 5.988 ( 1.673 -6.982 -0.000) 7.180 6.046 ( 2.879 1.956 -0.000) 3.481 6.130 ( -2.418 -1.571 0.000) 2.883 6.145 ( -4.055 -2.692 0.000) 4.867 6.191 ( -10.233 -2.505 0.000) 10.535 6.285 ( -2.198 1.807 0.000) 2.845 6.335 ( -0.278 -3.972 -0.000) 3.982 6.461 ( 9.846 -3.560 -0.000) 10.470 6.648 ( -4.163 7.070 0.000) 8.205 6.716 ( -2.459 1.567 0.000) 2.916 6.824 ( -1.525 -1.902 0.000) 2.438 6.853 ( -0.731 2.852 0.000) 2.945 6.979 ( -3.425 -2.627 0.000) 4.317 7.045 ( 9.817 5.680 -0.000) 11.342 7.060 ( 5.297 1.676 -0.000) 5.556 7.224 ( 0.293 3.640 0.000) 3.652 7.270 ( 2.664 3.219 -0.000) 4.179 7.275 ( 1.529 1.901 -0.000) 2.440 7.324 ( 5.855 1.879 -0.000) 6.149 7.360 ( 6.426 1.048 -0.000) 6.511 7.394 ( -1.387 2.809 0.000) 3.133 7.502 ( 0.847 1.568 -0.000) 1.782 8.052 ( 7.837 4.024 -0.000) 8.810 8.332 ( -0.660 3.898 0.000) 3.954 8.467 ( -1.815 -8.277 -0.000) 8.474 8.582 ( -1.350 -6.904 -0.000) 7.035 8.645 ( -7.868 -5.589 0.000) 9.651 8.782 ( -13.148 -0.705 0.000) 13.167 8.810 ( -11.435 -3.955 0.000) 12.099 9.009 ( -2.416 -3.556 0.000) 4.299 9.067 ( -5.964 -2.450 0.000) 6.448 9.907 ( 5.056 2.111 -0.000) 5.478 9.914 ( 4.890 2.343 -0.000) 5.422 9.915 ( 4.695 2.070 -0.000) 5.131 10.186 ( 7.910 5.328 -0.000) 9.536 15.911 ( -0.159 1.095 0.000) 1.106 15.929 ( -0.382 -1.022 -0.000) 1.091 16.012 ( -5.714 -1.031 0.000) 5.807 16.263 ( -4.341 2.700 0.000) 5.112 16.346 ( -6.031 -3.026 0.000) 6.747 16.498 ( -10.997 -11.391 0.000) 15.833 17.428 ( 9.009 4.755 -0.000) 10.187 17.607 ( 1.463 4.830 0.000) 5.046 17.666 ( -0.999 -1.452 0.000) 1.763 17.968 ( 7.752 -3.130 -0.000) 8.360 18.186 ( -4.751 1.200 0.000) 4.900 18.544 ( -1.616 -1.179 0.000) 2.000 ======================= Grid point 152 (19/20) ======================= q-point: (-0.43 -0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.574 ( 1.201 1.201 -1.201) 2.081 1.584 ( 0.674 0.674 -3.176) 3.316 1.584 ( 2.342 2.342 0.160) 3.316 1.744 ( -0.542 -0.542 -0.916) 1.194 1.744 ( 0.430 0.430 1.028) 1.194 1.802 ( -2.466 -2.466 2.466) 4.272 1.943 ( -1.164 -1.164 0.014) 1.647 1.943 ( -0.397 -0.397 1.548) 1.647 2.012 ( -3.202 -3.202 3.202) 5.546 2.562 ( 2.824 2.824 -3.575) 5.361 2.562 ( 3.325 3.325 -2.574) 5.361 2.703 ( 3.334 3.334 -3.334) 5.775 3.327 ( 1.287 1.287 -1.287) 2.228 3.424 ( -2.768 -2.768 0.415) 3.936 3.424 ( -1.199 -1.199 3.552) 3.936 4.363 ( 1.461 1.461 -1.461) 2.530 4.427 ( -1.076 -1.076 -0.852) 1.744 4.427 ( 0.210 0.210 1.718) 1.744 4.552 ( 1.820 1.820 -13.629) 13.870 4.552 ( 9.693 9.693 2.116) 13.870 4.810 ( 1.278 1.278 -1.278) 2.214 4.876 ( -0.079 -0.079 -0.025) 0.114 4.876 ( -0.010 -0.010 0.114) 0.114 5.023 ( -1.124 -1.124 -0.245) 1.609 5.023 ( -0.211 -0.211 1.581) 1.609 5.051 ( -3.941 -3.941 3.941) 6.826 5.318 ( -0.140 -0.140 -3.181) 3.187 5.318 ( 2.074 2.074 1.247) 3.187 5.526 ( -3.652 -3.652 3.652) 6.325 5.557 ( -2.177 -2.177 -3.791) 4.883 5.557 ( 1.802 1.802 4.166) 4.883 5.564 ( 5.796 5.796 -5.796) 10.038 5.736 ( 0.331 0.331 -4.262) 4.288 5.736 ( 2.952 2.952 0.979) 4.288 5.817 ( 0.492 0.492 -0.492) 0.852 5.936 ( 2.159 2.159 -2.159) 3.739 5.963 ( -7.525 -7.525 6.452) 12.445 5.963 ( -6.809 -6.809 7.883) 12.445 6.090 ( 0.153 0.153 -1.004) 1.027 6.090 ( 0.720 0.720 0.130) 1.027 6.102 ( -1.648 -1.648 1.648) 2.854 6.236 ( 1.072 1.072 -1.072) 1.857 6.262 ( -2.533 -2.533 -0.988) 3.715 6.262 ( -0.185 -0.185 3.706) 3.715 6.602 ( -0.192 -0.192 -4.145) 4.153 6.602 ( 2.699 2.699 1.637) 4.153 6.640 ( 1.405 1.405 -1.405) 2.434 6.842 ( -2.000 -2.000 0.592) 2.890 6.842 ( -1.062 -1.062 2.470) 2.890 6.939 ( -2.330 -2.330 2.330) 4.036 7.085 ( 8.632 8.632 -8.632) 14.950 7.196 ( 1.351 1.351 -5.954) 6.253 7.196 ( 4.420 4.420 0.183) 6.253 7.273 ( -0.605 -0.605 0.236) 0.887 7.273 ( -0.359 -0.359 0.728) 0.887 7.384 ( 2.559 2.559 -2.559) 4.433 7.388 ( 4.194 4.194 -4.194) 7.265 7.448 ( 1.870 1.870 -7.473) 7.927 7.448 ( 5.605 5.605 -0.002) 7.927 8.115 ( 4.215 4.215 -4.215) 7.300 8.402 ( -3.931 -3.931 -1.853) 5.861 8.402 ( -0.075 -0.075 5.860) 5.861 8.558 ( -4.169 -4.169 4.169) 7.221 8.643 ( -5.567 -5.567 1.850) 8.087 8.643 ( -3.089 -3.089 6.806) 8.087 8.690 ( -8.491 -8.491 8.491) 14.708 9.007 ( -3.097 -3.097 1.399) 4.598 9.007 ( -1.965 -1.965 3.663) 4.598 9.946 ( 2.515 2.515 -2.515) 4.356 9.952 ( 2.522 2.522 -2.553) 4.386 9.952 ( 2.543 2.543 -2.511) 4.386 10.245 ( 4.835 4.835 -4.835) 8.374 15.919 ( -0.225 -0.225 -0.506) 0.598 15.919 ( 0.262 0.262 0.469) 0.598 15.962 ( -2.048 -2.048 2.048) 3.547 16.255 ( -2.795 -2.795 -0.421) 3.975 16.255 ( -0.651 -0.651 3.867) 3.975 16.434 ( -8.898 -8.898 8.898) 15.411 17.543 ( 2.243 2.243 -7.992) 8.598 17.543 ( 6.075 6.075 -0.327) 8.598 17.679 ( -1.604 -1.604 1.604) 2.778 18.091 ( -2.479 -2.479 -4.248) 5.508 18.091 ( 2.006 2.006 4.721) 5.508 18.532 ( -1.065 -1.065 1.065) 1.845 ======================= Grid point 208 (20/20) ======================= q-point: (-0.43 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.575 ( 4.625 -0.000 -0.000) 4.625 1.575 ( 4.625 -0.000 -0.000) 4.625 1.638 ( -4.346 0.000 0.000) 4.346 1.746 ( -0.233 0.000 0.000) 0.233 1.746 ( -0.233 0.000 0.000) 0.233 1.770 ( -2.661 0.000 0.000) 2.661 1.940 ( -1.617 0.000 0.000) 1.617 1.940 ( -1.617 0.000 0.000) 1.617 1.946 ( -2.374 0.000 0.000) 2.374 2.604 ( 4.859 -0.000 -0.000) 4.859 2.615 ( 3.139 -0.000 -0.000) 3.139 2.757 ( 3.412 -0.000 -0.000) 3.412 3.372 ( -2.212 0.000 0.000) 2.212 3.372 ( -2.212 0.000 0.000) 2.212 3.375 ( -2.496 0.000 0.000) 2.496 4.403 ( -0.617 0.000 0.000) 0.617 4.404 ( -0.636 0.000 0.000) 0.636 4.404 ( -0.636 0.000 0.000) 0.636 4.605 ( 18.029 -0.000 -0.000) 18.029 4.818 ( 3.979 -0.000 -0.000) 3.979 4.818 ( 3.979 -0.000 -0.000) 3.979 4.833 ( -1.128 0.000 0.000) 1.128 4.895 ( -1.742 0.000 0.000) 1.742 4.968 ( -2.300 0.000 0.000) 2.300 4.968 ( -2.300 0.000 0.000) 2.300 5.024 ( -5.026 0.000 0.000) 5.026 5.386 ( 5.564 -0.000 -0.000) 5.564 5.386 ( 5.564 -0.000 -0.000) 5.564 5.403 ( -1.236 0.000 0.000) 1.236 5.410 ( 6.852 -0.000 -0.000) 6.852 5.670 ( -16.985 0.000 0.000) 16.985 5.718 ( -1.874 0.000 0.000) 1.874 5.718 ( -1.874 0.000 0.000) 1.874 5.743 ( -4.936 0.000 0.000) 4.936 5.834 ( 2.300 -0.000 -0.000) 2.300 5.834 ( 2.300 -0.000 -0.000) 2.300 5.851 ( 1.957 -0.000 -0.000) 1.957 5.970 ( 2.524 -0.000 -0.000) 2.524 6.063 ( -0.625 0.000 0.000) 0.625 6.094 ( -2.478 0.000 0.000) 2.478 6.094 ( -2.478 0.000 0.000) 2.478 6.186 ( 7.090 -0.000 -0.000) 7.090 6.274 ( -3.523 0.000 0.000) 3.523 6.274 ( -3.523 0.000 0.000) 3.523 6.579 ( 9.314 -0.000 -0.000) 9.314 6.690 ( -1.325 0.000 0.000) 1.325 6.690 ( -1.325 0.000 0.000) 1.325 6.762 ( -0.758 0.000 0.000) 0.758 6.818 ( -4.037 0.000 0.000) 4.037 6.901 ( -4.055 0.000 0.000) 4.055 7.219 ( 8.049 -0.000 -0.000) 8.049 7.219 ( 8.049 -0.000 -0.000) 8.049 7.241 ( 0.255 -0.000 -0.000) 0.255 7.263 ( -2.035 0.000 0.000) 2.035 7.296 ( -1.402 0.000 0.000) 1.402 7.426 ( 1.754 -0.000 -0.000) 1.754 7.477 ( 6.752 -0.000 -0.000) 6.752 7.477 ( 6.752 -0.000 -0.000) 6.752 7.530 ( 0.764 -0.000 -0.000) 0.764 8.178 ( 5.041 -0.000 -0.000) 5.041 8.397 ( 1.314 -0.000 -0.000) 1.314 8.397 ( 1.314 -0.000 -0.000) 1.314 8.452 ( -2.027 0.000 0.000) 2.027 8.504 ( -5.803 0.000 0.000) 5.803 8.585 ( -12.036 0.000 0.000) 12.036 8.585 ( -12.036 0.000 0.000) 12.036 8.959 ( -1.009 0.000 0.000) 1.009 8.978 ( -3.481 0.000 0.000) 3.481 9.988 ( 3.084 -0.000 -0.000) 3.084 9.990 ( 2.795 -0.000 -0.000) 2.795 9.990 ( 2.795 -0.000 -0.000) 2.795 10.317 ( 4.421 -0.000 -0.000) 4.421 15.915 ( -0.110 0.000 0.000) 0.110 15.915 ( -0.110 0.000 0.000) 0.110 15.938 ( -3.140 0.000 0.000) 3.140 16.246 ( -3.739 0.000 0.000) 3.739 16.246 ( -3.739 0.000 0.000) 3.739 16.259 ( -5.430 0.000 0.000) 5.430 17.584 ( 6.840 -0.000 -0.000) 6.840 17.645 ( -0.544 0.000 0.000) 0.544 17.645 ( -0.544 0.000 0.000) 0.544 18.044 ( 5.285 -0.000 -0.000) 5.285 18.124 ( -4.677 0.000 0.000) 4.677 18.517 ( -0.875 0.000 0.000) 0.875 =================== 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 3/28812 10.0 433.553 433.553 433.553 0.000 -0.000 -0.000 3/28812 20.0 110.138 110.138 110.138 0.000 -0.000 -0.000 3/28812 30.0 52.393 52.393 52.393 0.000 -0.000 -0.000 3/28812 40.0 27.502 27.502 27.502 0.000 -0.000 -0.000 3/28812 50.0 15.886 15.886 15.886 0.000 -0.000 -0.000 3/28812 60.0 10.224 10.224 10.224 0.000 -0.000 -0.000 3/28812 70.0 7.222 7.222 7.222 0.000 -0.000 -0.000 3/28812 80.0 5.479 5.479 5.479 0.000 -0.000 -0.000 3/28812 90.0 4.382 4.382 4.382 0.000 -0.000 -0.000 3/28812 100.0 3.645 3.645 3.645 0.000 -0.000 -0.000 3/28812 110.0 3.122 3.122 3.122 0.000 -0.000 -0.000 3/28812 120.0 2.734 2.734 2.734 0.000 -0.000 -0.000 3/28812 130.0 2.436 2.436 2.436 0.000 -0.000 -0.000 3/28812 140.0 2.201 2.201 2.201 0.000 -0.000 -0.000 3/28812 150.0 2.011 2.011 2.011 0.000 -0.000 -0.000 3/28812 160.0 1.853 1.853 1.853 0.000 -0.000 -0.000 3/28812 170.0 1.721 1.721 1.721 0.000 -0.000 -0.000 3/28812 180.0 1.608 1.608 1.608 0.000 -0.000 -0.000 3/28812 190.0 1.510 1.510 1.510 0.000 -0.000 -0.000 3/28812 200.0 1.425 1.425 1.425 0.000 -0.000 -0.000 3/28812 210.0 1.350 1.350 1.350 0.000 -0.000 -0.000 3/28812 220.0 1.283 1.283 1.283 0.000 -0.000 -0.000 3/28812 230.0 1.223 1.223 1.223 0.000 -0.000 -0.000 3/28812 240.0 1.169 1.169 1.169 0.000 -0.000 -0.000 3/28812 250.0 1.121 1.121 1.121 0.000 -0.000 -0.000 3/28812 260.0 1.076 1.076 1.076 0.000 -0.000 -0.000 3/28812 270.0 1.035 1.035 1.035 0.000 -0.000 -0.000 3/28812 280.0 0.997 0.997 0.997 0.000 -0.000 -0.000 3/28812 290.0 0.963 0.963 0.963 0.000 -0.000 -0.000 3/28812 300.0 0.930 0.930 0.930 0.000 -0.000 -0.000 3/28812 310.0 0.900 0.900 0.900 0.000 -0.000 -0.000 3/28812 320.0 0.872 0.872 0.872 0.000 -0.000 -0.000 3/28812 330.0 0.846 0.846 0.846 0.000 -0.000 -0.000 3/28812 340.0 0.822 0.822 0.822 0.000 -0.000 -0.000 3/28812 350.0 0.799 0.799 0.799 0.000 -0.000 -0.000 3/28812 360.0 0.777 0.777 0.777 0.000 -0.000 -0.000 3/28812 370.0 0.757 0.757 0.757 0.000 -0.000 -0.000 3/28812 380.0 0.737 0.737 0.737 0.000 -0.000 -0.000 3/28812 390.0 0.719 0.719 0.719 0.000 -0.000 -0.000 3/28812 400.0 0.702 0.702 0.702 0.000 -0.000 -0.000 3/28812 410.0 0.685 0.685 0.685 0.000 -0.000 -0.000 3/28812 420.0 0.669 0.669 0.669 0.000 -0.000 -0.000 3/28812 430.0 0.654 0.654 0.654 0.000 -0.000 -0.000 3/28812 440.0 0.640 0.640 0.640 0.000 -0.000 -0.000 3/28812 450.0 0.627 0.627 0.627 0.000 -0.000 -0.000 3/28812 460.0 0.614 0.614 0.614 0.000 -0.000 -0.000 3/28812 470.0 0.601 0.601 0.601 0.000 -0.000 -0.000 3/28812 480.0 0.589 0.589 0.589 0.000 -0.000 -0.000 3/28812 490.0 0.578 0.578 0.578 0.000 -0.000 -0.000 3/28812 500.0 0.567 0.567 0.567 0.000 -0.000 -0.000 3/28812 510.0 0.556 0.556 0.556 0.000 -0.000 -0.000 3/28812 520.0 0.546 0.546 0.546 0.000 -0.000 -0.000 3/28812 530.0 0.536 0.536 0.536 0.000 -0.000 -0.000 3/28812 540.0 0.527 0.527 0.527 0.000 -0.000 -0.000 3/28812 550.0 0.518 0.518 0.518 0.000 -0.000 -0.000 3/28812 560.0 0.509 0.509 0.509 0.000 -0.000 -0.000 3/28812 570.0 0.500 0.500 0.500 0.000 -0.000 -0.000 3/28812 580.0 0.492 0.492 0.492 0.000 -0.000 -0.000 3/28812 590.0 0.484 0.484 0.484 0.000 -0.000 -0.000 3/28812 600.0 0.477 0.477 0.477 0.000 -0.000 -0.000 3/28812 610.0 0.469 0.469 0.469 0.000 -0.000 -0.000 3/28812 620.0 0.462 0.462 0.462 0.000 -0.000 -0.000 3/28812 630.0 0.455 0.455 0.455 0.000 -0.000 -0.000 3/28812 640.0 0.449 0.449 0.449 0.000 -0.000 -0.000 3/28812 650.0 0.442 0.442 0.442 0.000 -0.000 -0.000 3/28812 660.0 0.436 0.436 0.436 0.000 -0.000 -0.000 3/28812 670.0 0.430 0.430 0.430 0.000 -0.000 -0.000 3/28812 680.0 0.424 0.424 0.424 0.000 -0.000 -0.000 3/28812 690.0 0.418 0.418 0.418 0.000 -0.000 -0.000 3/28812 700.0 0.412 0.412 0.412 0.000 -0.000 -0.000 3/28812 710.0 0.407 0.407 0.407 0.000 -0.000 -0.000 3/28812 720.0 0.401 0.401 0.401 0.000 -0.000 -0.000 3/28812 730.0 0.396 0.396 0.396 0.000 -0.000 -0.000 3/28812 740.0 0.391 0.391 0.391 0.000 -0.000 -0.000 3/28812 750.0 0.386 0.386 0.386 0.000 -0.000 -0.000 3/28812 760.0 0.382 0.382 0.382 0.000 -0.000 -0.000 3/28812 770.0 0.377 0.377 0.377 0.000 -0.000 -0.000 3/28812 780.0 0.372 0.372 0.372 0.000 -0.000 -0.000 3/28812 790.0 0.368 0.368 0.368 0.000 -0.000 -0.000 3/28812 800.0 0.364 0.364 0.364 0.000 -0.000 -0.000 3/28812 810.0 0.359 0.359 0.359 0.000 -0.000 -0.000 3/28812 820.0 0.355 0.355 0.355 0.000 -0.000 -0.000 3/28812 830.0 0.351 0.351 0.351 0.000 -0.000 -0.000 3/28812 840.0 0.347 0.347 0.347 0.000 -0.000 -0.000 3/28812 850.0 0.343 0.343 0.343 0.000 -0.000 -0.000 3/28812 860.0 0.340 0.340 0.340 0.000 -0.000 -0.000 3/28812 870.0 0.336 0.336 0.336 0.000 -0.000 -0.000 3/28812 880.0 0.332 0.332 0.332 0.000 -0.000 -0.000 3/28812 890.0 0.329 0.329 0.329 0.000 -0.000 -0.000 3/28812 900.0 0.326 0.326 0.326 0.000 -0.000 -0.000 3/28812 910.0 0.322 0.322 0.322 0.000 -0.000 -0.000 3/28812 920.0 0.319 0.319 0.319 0.000 -0.000 -0.000 3/28812 930.0 0.316 0.316 0.316 0.000 -0.000 -0.000 3/28812 940.0 0.312 0.312 0.312 0.000 -0.000 -0.000 3/28812 950.0 0.309 0.309 0.309 0.000 -0.000 -0.000 3/28812 960.0 0.306 0.306 0.306 0.000 -0.000 -0.000 3/28812 970.0 0.303 0.303 0.303 0.000 -0.000 -0.000 3/28812 980.0 0.300 0.300 0.300 0.000 -0.000 -0.000 3/28812 990.0 0.298 0.298 0.298 0.000 -0.000 -0.000 3/28812 1000.0 0.295 0.295 0.295 0.000 -0.000 -0.000 3/28812 Thermal conductivity related properties were written into "kappa-m777.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:40:03]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|