----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 04:52:48]------------------------- 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. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 5.221371240000000 5.221371240000000 b 5.221371240000000 0.000000000000000 5.221371240000000 c 5.221371240000000 5.221371240000000 0.000000000000000 Atomic positions (fractional): *1 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 2 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 *3 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 *4 As 0.00000000000000 0.00000000000000 0.00000000000000 74.922 *5 Cl 0.23781877855222 0.76218122144778 0.76218122144778 35.453 6 Cl 0.23781877855222 0.23781877855222 0.76218122144778 35.453 7 Cl 0.76218122144778 0.76218122144778 0.23781877855222 35.453 8 Cl 0.23781877855222 0.76218122144778 0.23781877855222 35.453 9 Cl 0.76218122144778 0.23781877855222 0.76218122144778 35.453 10 Cl 0.76218122144778 0.23781877855222 0.23781877855222 35.453 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.442742480000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.442742480000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.442742480000000 Atomic positions (fractional): *1 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 1 2 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 2 3 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 1 4 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 2 5 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 1 6 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 2 7 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 1 8 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 2 *9 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 3 10 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 3 11 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 3 12 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 3 *13 As 0.00000000000000 0.00000000000000 0.00000000000000 74.922 > 4 14 As 0.00000000000000 0.50000000000000 0.50000000000000 74.922 > 4 15 As 0.50000000000000 0.00000000000000 0.50000000000000 74.922 > 4 16 As 0.50000000000000 0.50000000000000 0.00000000000000 74.922 > 4 *17 Cl 0.76218122144778 0.00000000000000 0.00000000000000 35.453 > 5 18 Cl 0.50000000000000 0.00000000000000 0.73781877855222 35.453 > 6 19 Cl 0.00000000000000 0.00000000000000 0.76218122144778 35.453 > 7 20 Cl 0.50000000000000 0.73781877855222 0.00000000000000 35.453 > 8 21 Cl 0.50000000000000 0.26218122144778 0.00000000000000 35.453 > 9 22 Cl 0.23781877855222 0.00000000000000 0.00000000000000 35.453 > 10 23 Cl 0.76218122144778 0.50000000000000 0.50000000000000 35.453 > 5 24 Cl 0.50000000000000 0.50000000000000 0.23781877855222 35.453 > 6 25 Cl 0.00000000000000 0.50000000000000 0.26218122144778 35.453 > 7 26 Cl 0.50000000000000 0.23781877855222 0.50000000000000 35.453 > 8 27 Cl 0.50000000000000 0.76218122144778 0.50000000000000 35.453 > 9 28 Cl 0.23781877855222 0.50000000000000 0.50000000000000 35.453 > 10 29 Cl 0.26218122144778 0.00000000000000 0.50000000000000 35.453 > 5 30 Cl 0.00000000000000 0.00000000000000 0.23781877855222 35.453 > 6 31 Cl 0.50000000000000 0.00000000000000 0.26218122144778 35.453 > 7 32 Cl 0.00000000000000 0.73781877855222 0.50000000000000 35.453 > 8 33 Cl 0.00000000000000 0.26218122144778 0.50000000000000 35.453 > 9 34 Cl 0.73781877855222 0.00000000000000 0.50000000000000 35.453 > 10 35 Cl 0.26218122144778 0.50000000000000 0.00000000000000 35.453 > 5 36 Cl 0.00000000000000 0.50000000000000 0.73781877855222 35.453 > 6 37 Cl 0.50000000000000 0.50000000000000 0.76218122144778 35.453 > 7 38 Cl 0.00000000000000 0.23781877855222 0.00000000000000 35.453 > 8 39 Cl 0.00000000000000 0.76218122144778 0.00000000000000 35.453 > 9 40 Cl 0.73781877855222 0.50000000000000 0.00000000000000 35.453 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.442742480000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.442742480000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.442742480000000 Atomic positions (fractional): *1 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 1 2 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 2 3 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 1 4 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 2 5 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 1 6 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 2 7 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 1 8 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 2 *9 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 3 10 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 3 11 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 3 12 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 3 *13 As 0.00000000000000 0.00000000000000 0.00000000000000 74.922 > 4 14 As 0.00000000000000 0.50000000000000 0.50000000000000 74.922 > 4 15 As 0.50000000000000 0.00000000000000 0.50000000000000 74.922 > 4 16 As 0.50000000000000 0.50000000000000 0.00000000000000 74.922 > 4 *17 Cl 0.76218122144778 0.00000000000000 0.00000000000000 35.453 > 5 18 Cl 0.50000000000000 0.00000000000000 0.73781877855222 35.453 > 6 19 Cl 0.00000000000000 0.00000000000000 0.76218122144778 35.453 > 7 20 Cl 0.50000000000000 0.73781877855222 0.00000000000000 35.453 > 8 21 Cl 0.50000000000000 0.26218122144778 0.00000000000000 35.453 > 9 22 Cl 0.23781877855222 0.00000000000000 0.00000000000000 35.453 > 10 23 Cl 0.76218122144778 0.50000000000000 0.50000000000000 35.453 > 5 24 Cl 0.50000000000000 0.50000000000000 0.23781877855222 35.453 > 6 25 Cl 0.00000000000000 0.50000000000000 0.26218122144778 35.453 > 7 26 Cl 0.50000000000000 0.23781877855222 0.50000000000000 35.453 > 8 27 Cl 0.50000000000000 0.76218122144778 0.50000000000000 35.453 > 9 28 Cl 0.23781877855222 0.50000000000000 0.50000000000000 35.453 > 10 29 Cl 0.26218122144778 0.00000000000000 0.50000000000000 35.453 > 5 30 Cl 0.00000000000000 0.00000000000000 0.23781877855222 35.453 > 6 31 Cl 0.50000000000000 0.00000000000000 0.26218122144778 35.453 > 7 32 Cl 0.00000000000000 0.73781877855222 0.50000000000000 35.453 > 8 33 Cl 0.00000000000000 0.26218122144778 0.50000000000000 35.453 > 9 34 Cl 0.73781877855222 0.00000000000000 0.50000000000000 35.453 > 10 35 Cl 0.26218122144778 0.50000000000000 0.00000000000000 35.453 > 5 36 Cl 0.00000000000000 0.50000000000000 0.73781877855222 35.453 > 6 37 Cl 0.50000000000000 0.50000000000000 0.76218122144778 35.453 > 7 38 Cl 0.00000000000000 0.23781877855222 0.00000000000000 35.453 > 8 39 Cl 0.00000000000000 0.76218122144778 0.00000000000000 35.453 > 9 40 Cl 0.73781877855222 0.50000000000000 0.00000000000000 35.453 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.3899672 0.0000000 0.0000000 0.0000000 3.3899672 0.0000000 0.0000000 0.0000000 3.3899672 -------------------------- Born effective charges -------------------------- 1 Cs 1.3342304 0.0000000 0.0000000 0.0000000 1.3342304 0.0000000 0.0000000 0.0000000 1.3342304 2 Cs 1.3342304 0.0000000 0.0000000 0.0000000 1.3342304 0.0000000 0.0000000 0.0000000 1.3342304 3 Na 1.5437845 0.0000000 0.0000000 0.0000000 1.5437845 0.0000000 0.0000000 0.0000000 1.5437845 4 As 3.9149686 0.0000000 0.0000000 0.0000000 3.9149686 0.0000000 0.0000000 0.0000000 3.9149686 5 Cl -2.6118701 0.0000000 0.0000000 0.0000000 -0.7258684 0.0000000 0.0000000 0.0000000 -0.7258684 6 Cl -0.7258684 0.0000000 0.0000000 0.0000000 -0.7258684 0.0000000 0.0000000 0.0000000 -2.6118701 7 Cl -0.7258684 0.0000000 0.0000000 0.0000000 -0.7258684 0.0000000 0.0000000 0.0000000 -2.6118701 8 Cl -0.7258684 0.0000000 0.0000000 0.0000000 -2.6118701 0.0000000 0.0000000 0.0000000 -0.7258684 9 Cl -0.7258684 0.0000000 0.0000000 0.0000000 -2.6118701 0.0000000 0.0000000 0.0000000 -0.7258684 10 Cl -2.6118701 0.0000000 0.0000000 0.0000000 -0.7258684 0.0000000 0.0000000 0.0000000 -0.7258684 ---------------------------------------------------------------------------- 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: 120/120 Permutation basis: 2352/2352 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 70 Number of blocks in projector: 70 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: 56 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 14 Use standard eigh solver. Tree of FC basis block matrices: - (70, 65), data: False |-- (14, 14), data: True |-- (56, 51), data: True ----- Solver_atoms: 1 -- 40 / 40 Time (Solver_compr_matrix_reshape): 0.000 Solver_block: 80 / 80 - Time: 0.012 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.012 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 120/120 Permutation basis: 2352/2352 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 70 Number of blocks in projector: 70 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: 56 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 14 Use standard eigh solver. Tree of FC basis block matrices: - (70, 65), data: False |-- (14, 14), data: True |-- (56, 51), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-09 04:52:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:52:51]------------------------- 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. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 5.221371240000000 5.221371240000000 b 5.221371240000000 0.000000000000000 5.221371240000000 c 5.221371240000000 5.221371240000000 0.000000000000000 Atomic positions (fractional): 1 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 2 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 3 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 4 As 0.00000000000000 0.00000000000000 0.00000000000000 74.922 5 Cl 0.23781877855222 0.76218122144778 0.76218122144778 35.453 6 Cl 0.23781877855222 0.23781877855222 0.76218122144778 35.453 7 Cl 0.76218122144778 0.76218122144778 0.23781877855222 35.453 8 Cl 0.23781877855222 0.76218122144778 0.23781877855222 35.453 9 Cl 0.76218122144778 0.23781877855222 0.76218122144778 35.453 10 Cl 0.76218122144778 0.23781877855222 0.23781877855222 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.442742480000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.442742480000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.442742480000000 Atomic positions (fractional): 1 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 1 2 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 2 3 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 1 4 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 2 5 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 1 6 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 2 7 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 1 8 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 2 9 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 9 10 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 9 11 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 9 12 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 9 13 As 0.00000000000000 0.00000000000000 0.00000000000000 74.922 > 13 14 As 0.00000000000000 0.50000000000000 0.50000000000000 74.922 > 13 15 As 0.50000000000000 0.00000000000000 0.50000000000000 74.922 > 13 16 As 0.50000000000000 0.50000000000000 0.00000000000000 74.922 > 13 17 Cl 0.76218122144778 0.00000000000000 0.00000000000000 35.453 > 17 18 Cl 0.50000000000000 0.00000000000000 0.73781877855222 35.453 > 18 19 Cl 0.00000000000000 0.00000000000000 0.76218122144778 35.453 > 19 20 Cl 0.50000000000000 0.73781877855222 0.00000000000000 35.453 > 20 21 Cl 0.50000000000000 0.26218122144778 0.00000000000000 35.453 > 21 22 Cl 0.23781877855222 0.00000000000000 0.00000000000000 35.453 > 22 23 Cl 0.76218122144778 0.50000000000000 0.50000000000000 35.453 > 17 24 Cl 0.50000000000000 0.50000000000000 0.23781877855222 35.453 > 18 25 Cl 0.00000000000000 0.50000000000000 0.26218122144778 35.453 > 19 26 Cl 0.50000000000000 0.23781877855222 0.50000000000000 35.453 > 20 27 Cl 0.50000000000000 0.76218122144778 0.50000000000000 35.453 > 21 28 Cl 0.23781877855222 0.50000000000000 0.50000000000000 35.453 > 22 29 Cl 0.26218122144778 0.00000000000000 0.50000000000000 35.453 > 17 30 Cl 0.00000000000000 0.00000000000000 0.23781877855222 35.453 > 18 31 Cl 0.50000000000000 0.00000000000000 0.26218122144778 35.453 > 19 32 Cl 0.00000000000000 0.73781877855222 0.50000000000000 35.453 > 20 33 Cl 0.00000000000000 0.26218122144778 0.50000000000000 35.453 > 21 34 Cl 0.73781877855222 0.00000000000000 0.50000000000000 35.453 > 22 35 Cl 0.26218122144778 0.50000000000000 0.00000000000000 35.453 > 17 36 Cl 0.00000000000000 0.50000000000000 0.73781877855222 35.453 > 18 37 Cl 0.50000000000000 0.50000000000000 0.76218122144778 35.453 > 19 38 Cl 0.00000000000000 0.23781877855222 0.00000000000000 35.453 > 20 39 Cl 0.00000000000000 0.76218122144778 0.00000000000000 35.453 > 21 40 Cl 0.73781877855222 0.50000000000000 0.00000000000000 35.453 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.3899672 0.0000000 0.0000000 0.0000000 3.3899672 0.0000000 0.0000000 0.0000000 3.3899672 -------------------------- Born effective charges -------------------------- 1 Cs 1.3342304 0.0000000 0.0000000 0.0000000 1.3342304 0.0000000 0.0000000 0.0000000 1.3342304 2 Cs 1.3342304 0.0000000 0.0000000 0.0000000 1.3342304 0.0000000 0.0000000 0.0000000 1.3342304 3 Na 1.5437845 0.0000000 0.0000000 0.0000000 1.5437845 0.0000000 0.0000000 0.0000000 1.5437845 4 As 3.9149686 0.0000000 0.0000000 0.0000000 3.9149686 0.0000000 0.0000000 0.0000000 3.9149686 5 Cl -2.6118701 0.0000000 0.0000000 0.0000000 -0.7258684 0.0000000 0.0000000 0.0000000 -0.7258684 6 Cl -0.7258684 0.0000000 0.0000000 0.0000000 -0.7258684 0.0000000 0.0000000 0.0000000 -2.6118701 7 Cl -0.7258684 0.0000000 0.0000000 0.0000000 -0.7258684 0.0000000 0.0000000 0.0000000 -2.6118701 8 Cl -0.7258684 0.0000000 0.0000000 0.0000000 -2.6118701 0.0000000 0.0000000 0.0000000 -0.7258684 9 Cl -0.7258684 0.0000000 0.0000000 0.0000000 -2.6118701 0.0000000 0.0000000 0.0000000 -0.7258684 10 Cl -2.6118701 0.0000000 0.0000000 0.0000000 -0.7258684 0.0000000 0.0000000 0.0000000 -0.7258684 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 17, 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] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000167 (yxz) -0.00000167 (yxz) -0.00000167 (yzx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:52:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:52:52]------------------------- 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. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 5.221371240000000 5.221371240000000 b 5.221371240000000 0.000000000000000 5.221371240000000 c 5.221371240000000 5.221371240000000 0.000000000000000 Atomic positions (fractional): 1 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 2 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 3 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 4 As 0.00000000000000 0.00000000000000 0.00000000000000 74.922 5 Cl 0.23781877855222 0.76218122144778 0.76218122144778 35.453 6 Cl 0.23781877855222 0.23781877855222 0.76218122144778 35.453 7 Cl 0.76218122144778 0.76218122144778 0.23781877855222 35.453 8 Cl 0.23781877855222 0.76218122144778 0.23781877855222 35.453 9 Cl 0.76218122144778 0.23781877855222 0.76218122144778 35.453 10 Cl 0.76218122144778 0.23781877855222 0.23781877855222 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.442742480000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.442742480000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.442742480000000 Atomic positions (fractional): 1 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 1 2 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 2 3 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 1 4 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 2 5 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 1 6 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 2 7 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 1 8 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 2 9 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 9 10 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 9 11 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 9 12 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 9 13 As 0.00000000000000 0.00000000000000 0.00000000000000 74.922 > 13 14 As 0.00000000000000 0.50000000000000 0.50000000000000 74.922 > 13 15 As 0.50000000000000 0.00000000000000 0.50000000000000 74.922 > 13 16 As 0.50000000000000 0.50000000000000 0.00000000000000 74.922 > 13 17 Cl 0.76218122144778 0.00000000000000 0.00000000000000 35.453 > 17 18 Cl 0.50000000000000 0.00000000000000 0.73781877855222 35.453 > 18 19 Cl 0.00000000000000 0.00000000000000 0.76218122144778 35.453 > 19 20 Cl 0.50000000000000 0.73781877855222 0.00000000000000 35.453 > 20 21 Cl 0.50000000000000 0.26218122144778 0.00000000000000 35.453 > 21 22 Cl 0.23781877855222 0.00000000000000 0.00000000000000 35.453 > 22 23 Cl 0.76218122144778 0.50000000000000 0.50000000000000 35.453 > 17 24 Cl 0.50000000000000 0.50000000000000 0.23781877855222 35.453 > 18 25 Cl 0.00000000000000 0.50000000000000 0.26218122144778 35.453 > 19 26 Cl 0.50000000000000 0.23781877855222 0.50000000000000 35.453 > 20 27 Cl 0.50000000000000 0.76218122144778 0.50000000000000 35.453 > 21 28 Cl 0.23781877855222 0.50000000000000 0.50000000000000 35.453 > 22 29 Cl 0.26218122144778 0.00000000000000 0.50000000000000 35.453 > 17 30 Cl 0.00000000000000 0.00000000000000 0.23781877855222 35.453 > 18 31 Cl 0.50000000000000 0.00000000000000 0.26218122144778 35.453 > 19 32 Cl 0.00000000000000 0.73781877855222 0.50000000000000 35.453 > 20 33 Cl 0.00000000000000 0.26218122144778 0.50000000000000 35.453 > 21 34 Cl 0.73781877855222 0.00000000000000 0.50000000000000 35.453 > 22 35 Cl 0.26218122144778 0.50000000000000 0.00000000000000 35.453 > 17 36 Cl 0.00000000000000 0.50000000000000 0.73781877855222 35.453 > 18 37 Cl 0.50000000000000 0.50000000000000 0.76218122144778 35.453 > 19 38 Cl 0.00000000000000 0.23781877855222 0.00000000000000 35.453 > 20 39 Cl 0.00000000000000 0.76218122144778 0.00000000000000 35.453 > 21 40 Cl 0.73781877855222 0.50000000000000 0.00000000000000 35.453 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.3899672 0.0000000 0.0000000 0.0000000 3.3899672 0.0000000 0.0000000 0.0000000 3.3899672 -------------------------- Born effective charges -------------------------- 1 Cs 1.3342304 0.0000000 0.0000000 0.0000000 1.3342304 0.0000000 0.0000000 0.0000000 1.3342304 2 Cs 1.3342304 0.0000000 0.0000000 0.0000000 1.3342304 0.0000000 0.0000000 0.0000000 1.3342304 3 Na 1.5437845 0.0000000 0.0000000 0.0000000 1.5437845 0.0000000 0.0000000 0.0000000 1.5437845 4 As 3.9149686 0.0000000 0.0000000 0.0000000 3.9149686 0.0000000 0.0000000 0.0000000 3.9149686 5 Cl -2.6118701 0.0000000 0.0000000 0.0000000 -0.7258684 0.0000000 0.0000000 0.0000000 -0.7258684 6 Cl -0.7258684 0.0000000 0.0000000 0.0000000 -0.7258684 0.0000000 0.0000000 0.0000000 -2.6118701 7 Cl -0.7258684 0.0000000 0.0000000 0.0000000 -0.7258684 0.0000000 0.0000000 0.0000000 -2.6118701 8 Cl -0.7258684 0.0000000 0.0000000 0.0000000 -2.6118701 0.0000000 0.0000000 0.0000000 -0.7258684 9 Cl -0.7258684 0.0000000 0.0000000 0.0000000 -2.6118701 0.0000000 0.0000000 0.0000000 -0.7258684 10 Cl -2.6118701 0.0000000 0.0000000 0.0000000 -0.7258684 0.0000000 0.0000000 0.0000000 -0.7258684 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000167 (yxz) -0.00000167 (yxz) -0.00000167 (yzx) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 8 ] 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: 0.63, Number of G-points: 307, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/29) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 29 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 0.952 ( 0.000 0.000 0.000) 0.000 0.952 ( 0.000 0.000 0.000) 0.000 0.952 ( 0.000 0.000 0.000) 0.000 1.268 ( 0.000 0.000 0.000) 0.000 1.268 ( 0.000 0.000 0.000) 0.000 1.268 ( 0.000 0.000 0.000) 0.000 1.602 ( 0.000 0.000 0.000) 0.000 1.602 ( 0.000 0.000 0.000) 0.000 1.602 ( 0.000 0.000 0.000) 0.000 2.584 ( 0.000 0.000 0.000) 0.000 2.584 ( 0.000 0.000 0.000) 0.000 2.584 ( 0.000 0.000 0.000) 0.000 3.349 ( 0.000 0.000 0.000) 0.000 3.349 ( 0.000 0.000 0.000) 0.000 3.349 ( 0.000 0.000 0.000) 0.000 3.704 ( 0.000 0.000 0.000) 0.000 3.704 ( 0.000 0.000 0.000) 0.000 3.704 ( 0.000 0.000 0.000) 0.000 5.158 ( 0.000 0.000 0.000) 0.000 5.158 ( 0.000 0.000 0.000) 0.000 5.158 ( 0.000 0.000 0.000) 0.000 6.371 ( 0.000 0.000 0.000) 0.000 6.371 ( 0.000 0.000 0.000) 0.000 6.371 ( 0.000 0.000 0.000) 0.000 6.471 ( 0.000 0.000 0.000) 0.000 6.471 ( 0.000 0.000 0.000) 0.000 8.278 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/29) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.483 ( -12.087 12.087 12.087) 20.935 0.483 ( -12.087 12.087 12.087) 20.935 0.563 ( -14.748 14.748 14.748) 25.545 1.019 ( -3.386 3.386 3.386) 5.865 1.019 ( -3.386 3.386 3.386) 5.865 1.026 ( -3.797 3.797 3.797) 6.577 1.257 ( 0.565 -0.565 -0.565) 0.979 1.264 ( 0.099 -0.099 -0.099) 0.172 1.264 ( 0.099 -0.099 -0.099) 0.172 1.662 ( -3.257 3.257 3.257) 5.641 1.662 ( -3.257 3.257 3.257) 5.641 1.874 ( -1.172 1.172 1.172) 2.030 2.570 ( 0.747 -0.747 -0.747) 1.293 2.607 ( -1.212 1.212 1.212) 2.099 2.607 ( -1.212 1.212 1.212) 2.099 3.385 ( -2.113 2.113 2.113) 3.660 3.385 ( -2.113 2.113 2.113) 3.660 3.560 ( -1.525 1.525 1.525) 2.641 3.691 ( 0.703 -0.703 -0.703) 1.218 3.691 ( 0.703 -0.703 -0.703) 1.218 3.725 ( -1.119 1.119 1.119) 1.938 5.113 ( 2.507 -2.507 -2.507) 4.342 5.113 ( 2.507 -2.507 -2.507) 4.342 5.568 ( 4.501 -4.501 -4.501) 7.796 6.318 ( 2.677 -2.677 -2.677) 4.636 6.318 ( 2.677 -2.677 -2.677) 4.636 6.471 ( 0.148 -0.148 -0.148) 0.257 6.471 ( 0.148 -0.148 -0.148) 0.257 8.182 ( 3.767 -3.767 -3.767) 6.525 8.330 ( -0.433 0.433 0.433) 0.750 ======================= Grid point 2 (3/29) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.833 ( -7.241 7.241 7.241) 12.543 0.833 ( -7.241 7.241 7.241) 12.543 1.010 ( -9.029 9.029 9.029) 15.638 1.140 ( -2.074 2.074 2.074) 3.593 1.140 ( -2.074 2.074 2.074) 3.593 1.193 ( -4.995 4.995 4.995) 8.652 1.239 ( -0.111 0.111 0.111) 0.193 1.290 ( -2.332 2.332 2.332) 4.039 1.290 ( -2.332 2.332 2.332) 4.039 1.819 ( -4.989 4.989 4.989) 8.640 1.819 ( -4.989 4.989 4.989) 8.640 1.945 ( -2.880 2.880 2.880) 4.988 2.533 ( 1.248 -1.248 -1.248) 2.162 2.663 ( -1.810 1.810 1.810) 3.134 2.663 ( -1.810 1.810 1.810) 3.134 3.513 ( -5.163 5.163 5.163) 8.942 3.513 ( -5.163 5.163 5.163) 8.942 3.648 ( -3.236 3.236 3.236) 5.605 3.656 ( 1.165 -1.165 -1.165) 2.017 3.656 ( 1.165 -1.165 -1.165) 2.017 3.784 ( -2.311 2.311 2.311) 4.003 4.975 ( 5.159 -5.159 -5.159) 8.935 4.975 ( 5.159 -5.159 -5.159) 8.935 5.337 ( 8.100 -8.100 -8.100) 14.030 6.201 ( 3.542 -3.542 -3.542) 6.135 6.201 ( 3.542 -3.542 -3.542) 6.135 6.457 ( 0.525 -0.525 -0.525) 0.909 6.457 ( 0.525 -0.525 -0.525) 0.909 8.028 ( 4.490 -4.490 -4.490) 7.777 8.329 ( 0.324 -0.324 -0.324) 0.562 ======================= Grid point 3 (4/29) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.016 ( -3.226 3.226 3.226) 5.588 1.016 ( -3.226 3.226 3.226) 5.588 1.132 ( 0.223 -0.223 -0.223) 0.386 1.159 ( 0.219 -0.219 -0.219) 0.379 1.159 ( 0.219 -0.219 -0.219) 0.379 1.329 ( -3.264 3.264 3.264) 5.653 1.352 ( -3.452 3.452 3.452) 5.980 1.406 ( -2.985 2.985 2.985) 5.169 1.406 ( -2.985 2.985 2.985) 5.169 1.974 ( -3.089 3.089 3.089) 5.350 1.974 ( -3.089 3.089 3.089) 5.350 2.067 ( -3.334 3.334 3.334) 5.774 2.488 ( 1.081 -1.081 -1.081) 1.872 2.729 ( -1.670 1.670 1.670) 2.892 2.729 ( -1.670 1.670 1.670) 2.892 3.611 ( 1.003 -1.003 -1.003) 1.737 3.611 ( 1.003 -1.003 -1.003) 1.737 3.748 ( -1.744 1.744 1.744) 3.021 3.749 ( -7.166 7.166 7.166) 12.412 3.749 ( -7.166 7.166 7.166) 12.412 3.923 ( -5.479 5.479 5.479) 9.489 4.753 ( 6.700 -6.700 -6.700) 11.605 4.753 ( 6.700 -6.700 -6.700) 11.605 5.018 ( 8.854 -8.854 -8.854) 15.336 6.088 ( 2.430 -2.430 -2.430) 4.208 6.088 ( 2.430 -2.430 -2.430) 4.208 6.439 ( 0.440 -0.440 -0.440) 0.762 6.439 ( 0.440 -0.440 -0.440) 0.762 7.886 ( 3.082 -3.082 -3.082) 5.337 8.315 ( 0.391 -0.391 -0.391) 0.678 ======================= Grid point 4 (5/29) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.074 ( -0.000 0.000 0.000) 0.000 1.074 ( -0.000 0.000 0.000) 0.000 1.121 ( -0.000 0.000 0.000) 0.000 1.152 ( -0.000 0.000 0.000) 0.000 1.152 ( -0.000 0.000 0.000) 0.000 1.387 ( -0.000 0.000 0.000) 0.000 1.417 ( -0.000 0.000 0.000) 0.000 1.463 ( -0.000 0.000 0.000) 0.000 1.463 ( -0.000 0.000 0.000) 0.000 2.028 ( -0.000 0.000 0.000) 0.000 2.028 ( -0.000 0.000 0.000) 0.000 2.135 ( -0.000 0.000 0.000) 0.000 2.467 ( -0.000 0.000 0.000) 0.000 2.763 ( -0.000 0.000 0.000) 0.000 2.763 ( -0.000 0.000 0.000) 0.000 3.591 ( -0.000 0.000 0.000) 0.000 3.591 ( -0.000 0.000 0.000) 0.000 3.777 ( -0.000 0.000 0.000) 0.000 3.921 ( 0.000 -0.000 -0.000) 0.000 3.921 ( 0.000 -0.000 -0.000) 0.000 4.065 ( -0.000 0.000 0.000) 0.000 4.593 ( -0.000 0.000 0.000) 0.000 4.593 ( -0.000 0.000 0.000) 0.000 4.817 ( -0.000 0.000 0.000) 0.000 6.042 ( -0.000 0.000 0.000) 0.000 6.042 ( -0.000 0.000 0.000) 0.000 6.430 ( -0.000 0.000 0.000) 0.000 6.430 ( -0.000 0.000 0.000) 0.000 7.828 ( -0.000 0.000 0.000) 0.000 8.307 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 10 (6/29) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.385 ( -0.000 0.000 15.385) 15.385 0.385 ( -0.000 0.000 15.385) 15.385 0.812 ( -0.000 0.000 26.894) 26.894 0.968 ( -0.000 0.000 1.223) 1.223 1.077 ( -0.000 0.000 9.210) 9.210 1.077 ( -0.000 0.000 9.210) 9.210 1.253 ( 0.000 -0.000 -1.207) 1.207 1.260 ( 0.000 -0.000 -0.476) 0.476 1.260 ( 0.000 -0.000 -0.476) 0.476 1.601 ( 0.000 -0.000 -0.097) 0.097 1.601 ( 0.000 -0.000 -0.097) 0.097 2.055 ( -0.000 0.000 14.191) 14.191 2.595 ( -0.000 0.000 0.910) 0.910 2.595 ( -0.000 0.000 0.910) 0.910 2.604 ( -0.000 0.000 1.615) 1.615 3.354 ( -0.000 0.000 0.348) 0.348 3.354 ( -0.000 0.000 0.348) 0.348 3.647 ( -0.000 0.000 10.085) 10.085 3.669 ( 0.000 -0.000 -2.762) 2.762 3.669 ( 0.000 -0.000 -2.762) 2.762 3.733 ( -0.000 0.000 2.288) 2.288 5.154 ( 0.000 -0.000 -0.318) 0.318 5.154 ( 0.000 -0.000 -0.318) 0.318 5.334 ( 0.000 -0.000 -24.000) 24.000 6.361 ( 0.000 -0.000 -0.783) 0.783 6.361 ( 0.000 -0.000 -0.783) 0.783 6.463 ( 0.000 -0.000 -1.166) 1.166 6.474 ( -0.000 0.000 0.280) 0.280 8.153 ( 0.000 -0.000 -7.884) 7.884 8.327 ( 0.000 -0.000 -0.153) 0.153 ======================= Grid point 11 (7/29) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.687 ( -8.440 8.440 9.775) 15.428 0.712 ( -9.880 9.880 9.242) 16.752 1.036 ( -3.831 3.831 0.716) 5.465 1.096 ( -0.908 0.908 17.716) 17.763 1.181 ( 0.236 -0.236 3.338) 3.355 1.204 ( -1.426 1.426 5.678) 6.025 1.249 ( -0.175 0.175 -1.020) 1.050 1.275 ( -1.512 1.512 6.119) 6.482 1.283 ( -1.409 1.409 4.704) 5.109 1.662 ( -5.049 5.049 0.038) 7.140 1.675 ( -5.795 5.795 -1.086) 8.267 2.154 ( 4.189 -4.189 12.547) 13.875 2.567 ( 1.967 -1.967 0.492) 2.825 2.625 ( -1.440 1.440 1.044) 2.289 2.663 ( -1.647 1.647 2.449) 3.379 3.397 ( -3.316 3.316 0.586) 4.726 3.426 ( -5.075 5.075 0.297) 7.184 3.629 ( 0.134 -0.134 -3.515) 3.520 3.649 ( -1.230 1.230 -2.277) 2.866 3.744 ( 1.547 -1.547 3.501) 4.128 3.809 ( -0.933 0.933 13.271) 13.337 4.921 ( 4.545 -4.545 -17.178) 18.341 5.105 ( 3.732 -3.732 -0.459) 5.298 5.231 ( -2.749 2.749 -11.469) 12.110 6.278 ( 5.200 -5.200 0.067) 7.354 6.305 ( 3.604 -3.604 -0.801) 5.159 6.443 ( 0.018 -0.018 -1.956) 1.956 6.472 ( 0.500 -0.500 0.190) 0.733 8.021 ( 1.919 -1.919 -9.347) 9.733 8.317 ( -0.194 0.194 -1.866) 1.886 ======================= Grid point 12 (8/29) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.940 ( -5.238 5.238 4.804) 8.829 0.967 ( -4.766 4.766 3.196) 7.459 1.109 ( -2.167 2.167 -1.528) 3.425 1.144 ( 1.596 -1.596 -0.420) 2.295 1.228 ( 0.950 -0.950 1.321) 1.885 1.297 ( -3.844 3.844 1.662) 5.684 1.318 ( -1.999 1.999 7.754) 8.253 1.419 ( -1.141 1.141 8.414) 8.568 1.420 ( -1.500 1.500 8.136) 8.408 1.825 ( -7.548 7.548 0.288) 10.678 1.839 ( -8.309 8.309 -0.203) 11.753 2.163 ( 3.515 -3.515 4.197) 6.506 2.524 ( 2.000 -2.000 0.582) 2.887 2.683 ( -2.260 2.260 0.807) 3.296 2.726 ( -1.251 1.251 1.875) 2.578 3.536 ( -7.621 7.621 0.891) 10.815 3.584 ( -6.781 6.781 -0.089) 9.590 3.588 ( -0.267 0.267 -2.979) 3.003 3.654 ( -1.777 1.777 -1.127) 2.754 3.749 ( 0.011 -0.011 1.019) 1.019 3.962 ( -0.903 0.903 2.707) 2.993 4.671 ( 1.503 -1.503 -6.843) 7.166 4.961 ( 7.689 -7.689 -0.642) 10.893 5.099 ( 4.925 -4.925 -6.099) 9.258 6.161 ( 4.842 -4.842 2.178) 7.186 6.187 ( 4.907 -4.907 -0.809) 6.986 6.421 ( -0.141 0.141 -1.835) 1.845 6.457 ( 0.863 -0.863 0.213) 1.238 7.866 ( 1.327 -1.327 -8.845) 9.041 8.297 ( -0.413 0.413 -2.537) 2.603 ======================= Grid point 13 (9/29) ======================= q-point: ( 0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.047 ( -1.858 1.858 -1.227) 2.900 1.062 ( -1.736 1.736 1.799) 3.044 1.098 ( 1.653 -1.653 -0.803) 2.471 1.130 ( -1.379 1.379 -0.837) 2.122 1.223 ( 1.154 -1.154 2.025) 2.601 1.398 ( 0.205 -0.205 2.407) 2.425 1.399 ( -2.979 2.979 0.341) 4.226 1.491 ( 1.625 -1.625 4.073) 4.676 1.502 ( 1.202 -1.202 4.217) 4.546 1.979 ( -4.345 4.345 0.312) 6.153 2.016 ( -3.558 3.558 0.995) 5.130 2.090 ( 0.711 -0.711 -5.543) 5.634 2.495 ( 1.363 -1.363 1.732) 2.591 2.740 ( -1.733 1.733 0.029) 2.450 2.755 ( -0.277 0.277 -0.589) 0.707 3.575 ( -0.892 0.892 -0.873) 1.534 3.611 ( 0.725 -0.725 -0.189) 1.042 3.741 ( -0.942 0.942 -2.250) 2.615 3.773 ( -10.036 10.036 0.729) 14.212 3.803 ( -2.194 2.194 -12.393) 12.776 3.896 ( -7.697 7.697 -6.581) 12.720 4.735 ( 9.611 -9.611 -0.703) 13.611 4.737 ( 1.449 -1.449 14.610) 14.753 4.886 ( 5.972 -5.972 -1.589) 8.594 6.076 ( 3.127 -3.127 -0.701) 4.477 6.124 ( 2.536 -2.536 6.801) 7.688 6.410 ( -0.557 0.557 -1.312) 1.530 6.441 ( 0.666 -0.666 0.358) 1.008 7.771 ( -1.425 1.425 -6.257) 6.573 8.283 ( -0.878 0.878 -2.121) 2.457 ======================= Grid point 14 (10/29) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.012 ( 2.529 -2.529 -4.631) 5.852 1.073 ( 1.508 -1.508 -0.078) 2.135 1.079 ( -1.356 1.356 -0.853) 2.098 1.160 ( -1.028 1.028 0.530) 1.547 1.218 ( 1.470 -1.470 2.383) 3.162 1.376 ( 2.554 -2.554 -0.715) 3.682 1.415 ( 2.725 -2.725 -0.100) 3.855 1.448 ( 2.468 -2.468 -1.045) 3.644 1.463 ( 3.812 -3.812 -0.146) 5.393 1.881 ( 2.751 -2.751 -13.313) 13.870 2.031 ( 0.232 -0.232 0.212) 0.391 2.123 ( -0.318 0.318 1.289) 1.365 2.502 ( 0.356 -0.356 2.738) 2.784 2.722 ( 1.020 -1.020 -3.068) 3.390 2.756 ( 0.428 -0.428 -0.019) 0.605 3.569 ( 0.489 -0.489 -15.525) 15.540 3.606 ( -1.430 1.430 0.954) 2.236 3.607 ( -0.016 0.016 -0.135) 0.137 3.738 ( -0.593 0.593 -3.445) 3.546 3.915 ( 1.590 -1.590 -0.383) 2.282 4.024 ( 0.956 -0.956 -0.338) 1.394 4.594 ( -1.282 1.282 0.086) 1.814 4.730 ( -2.663 2.663 2.163) 4.343 4.998 ( -2.601 2.601 10.631) 11.249 6.036 ( -0.474 0.474 -0.370) 0.765 6.194 ( 1.045 -1.045 10.999) 11.098 6.417 ( -1.127 1.127 -0.893) 1.827 6.436 ( 0.080 -0.080 0.396) 0.412 7.793 ( -4.715 4.715 -2.637) 7.171 8.290 ( -1.256 1.256 -1.120) 2.100 ======================= Grid point 15 (11/29) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.824 ( 6.495 -6.495 -9.020) 12.874 0.986 ( 5.501 -5.501 -0.689) 7.810 1.100 ( -0.795 0.795 -1.068) 1.550 1.180 ( 0.523 -0.523 0.224) 0.773 1.185 ( 5.439 -5.439 0.436) 7.704 1.270 ( 2.991 -2.991 -0.597) 4.272 1.295 ( 4.926 -4.926 -0.547) 6.988 1.338 ( 4.469 -4.469 -2.415) 6.765 1.349 ( 4.791 -4.791 -1.987) 7.060 1.680 ( 0.979 -0.979 -10.349) 10.441 1.972 ( 4.839 -4.839 -0.017) 6.844 2.094 ( 4.201 -4.201 2.229) 6.345 2.535 ( -0.380 0.380 2.337) 2.398 2.654 ( 1.209 -1.209 -2.992) 3.445 2.721 ( 2.390 -2.390 0.153) 3.384 3.412 ( 0.235 -0.235 -8.302) 8.309 3.630 ( -0.569 0.569 1.251) 1.488 3.653 ( -1.204 1.204 1.131) 2.044 3.705 ( 0.174 -0.174 -2.232) 2.245 3.725 ( 10.259 -10.259 -0.694) 14.525 3.871 ( 7.875 -7.875 -0.917) 11.174 4.767 ( -9.706 9.706 0.309) 13.730 4.971 ( -9.857 9.857 6.142) 15.233 5.147 ( -4.746 4.746 -0.142) 6.713 6.088 ( -3.872 3.872 -0.065) 5.476 6.303 ( 0.499 -0.499 8.884) 8.912 6.440 ( -1.377 1.377 -0.389) 1.986 6.446 ( -0.476 0.476 0.243) 0.716 7.919 ( -6.565 6.565 0.073) 9.285 8.311 ( -1.129 1.129 -0.296) 1.624 ======================= Grid point 16 (12/29) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.535 ( 10.257 -10.257 -0.000) 14.505 0.785 ( 11.006 -11.006 -0.000) 15.565 0.925 ( 14.575 -14.575 -0.000) 20.612 1.065 ( 3.004 -3.004 -0.000) 4.249 1.094 ( 4.877 -4.877 -0.000) 6.897 1.176 ( 7.276 -7.276 -0.000) 10.290 1.254 ( 0.580 -0.580 -0.000) 0.820 1.258 ( -0.106 0.106 0.000) 0.150 1.259 ( -0.135 0.135 0.000) 0.191 1.603 ( 0.202 -0.202 -0.000) 0.286 1.817 ( 7.336 -7.336 -0.000) 10.374 1.993 ( 5.103 -5.103 -0.000) 7.217 2.566 ( -0.668 0.668 0.000) 0.945 2.607 ( 0.912 -0.912 -0.000) 1.289 2.658 ( 2.672 -2.672 -0.000) 3.779 3.357 ( 0.247 -0.247 -0.000) 0.350 3.502 ( 7.161 -7.161 -0.000) 10.127 3.624 ( 2.189 -2.189 -0.000) 3.095 3.686 ( -0.813 0.813 0.000) 1.150 3.703 ( -0.278 0.278 0.000) 0.394 3.717 ( 2.870 -2.870 -0.000) 4.059 4.981 ( -7.431 7.431 0.000) 10.510 5.149 ( -0.375 0.375 0.000) 0.531 5.336 ( -12.083 12.083 0.000) 17.088 6.204 ( -5.320 5.320 0.000) 7.524 6.358 ( -0.215 0.215 0.000) 0.304 6.461 ( -0.587 0.587 0.000) 0.829 6.465 ( -0.658 0.658 0.000) 0.930 8.079 ( -6.129 6.129 0.000) 8.668 8.329 ( -0.392 0.392 0.000) 0.554 ======================= Grid point 19 (13/29) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.720 ( -0.000 0.000 12.219) 12.219 0.720 ( -0.000 0.000 12.219) 12.219 1.005 ( -0.000 0.000 1.667) 1.667 1.206 ( 0.000 -0.000 -1.053) 1.053 1.206 ( 0.000 -0.000 -1.053) 1.053 1.213 ( 0.000 -0.000 -1.982) 1.982 1.289 ( -0.000 0.000 14.573) 14.573 1.362 ( -0.000 0.000 9.885) 9.885 1.362 ( -0.000 0.000 9.885) 9.885 1.606 ( -0.000 0.000 1.084) 1.084 1.606 ( -0.000 0.000 1.084) 1.084 2.309 ( -0.000 0.000 3.277) 3.277 2.620 ( -0.000 0.000 0.970) 0.970 2.620 ( -0.000 0.000 0.970) 0.970 2.653 ( -0.000 0.000 2.238) 2.238 3.363 ( -0.000 0.000 0.339) 0.339 3.363 ( -0.000 0.000 0.339) 0.339 3.583 ( 0.000 -0.000 -4.090) 4.090 3.583 ( 0.000 -0.000 -4.090) 4.090 3.803 ( -0.000 0.000 3.250) 3.250 3.939 ( -0.000 0.000 4.428) 4.428 4.732 ( 0.000 -0.000 -14.960) 14.960 5.144 ( 0.000 -0.000 -0.453) 0.453 5.144 ( 0.000 -0.000 -0.453) 0.453 6.339 ( 0.000 -0.000 -0.936) 0.936 6.339 ( 0.000 -0.000 -0.936) 0.936 6.421 ( 0.000 -0.000 -1.328) 1.328 6.483 ( -0.000 0.000 0.396) 0.396 7.910 ( 0.000 -0.000 -12.354) 12.354 8.281 ( 0.000 -0.000 -3.474) 3.474 ======================= Grid point 20 (14/29) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.904 ( -3.640 3.640 7.800) 9.345 0.914 ( -4.008 4.008 6.979) 8.991 1.047 ( -1.683 1.683 0.102) 2.382 1.164 ( 1.013 -1.013 -1.432) 2.026 1.212 ( -0.945 0.945 -1.837) 2.272 1.221 ( -2.744 2.744 -0.795) 3.961 1.429 ( 0.945 -0.945 10.115) 10.203 1.499 ( -2.177 2.177 8.634) 9.166 1.502 ( -2.255 2.255 8.613) 9.184 1.674 ( -3.876 3.876 1.584) 5.705 1.675 ( -3.978 3.978 1.630) 5.858 2.250 ( 3.182 -3.182 -5.178) 6.860 2.589 ( 2.278 -2.278 1.265) 3.461 2.647 ( -1.367 1.367 0.531) 2.005 2.710 ( -1.593 1.593 1.239) 2.571 3.408 ( -3.617 3.617 0.314) 5.125 3.429 ( -5.003 5.003 -0.022) 7.075 3.540 ( -0.422 0.422 -3.460) 3.512 3.561 ( -2.009 2.009 -3.981) 4.891 3.815 ( 1.958 -1.958 2.662) 3.841 3.830 ( -0.153 0.153 -20.338) 20.340 4.732 ( -0.087 0.087 12.881) 12.881 5.093 ( 3.820 -3.820 -0.451) 5.421 5.127 ( 1.342 -1.342 -1.306) 2.303 6.283 ( 3.552 -3.552 -0.859) 5.097 6.289 ( 3.070 -3.070 0.774) 4.410 6.415 ( 0.507 -0.507 1.314) 1.497 6.480 ( 0.611 -0.611 0.394) 0.949 7.747 ( 0.099 -0.099 -13.285) 13.286 8.242 ( -0.600 0.600 -3.912) 4.004 ======================= Grid point 21 (15/29) ======================= q-point: ( 0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.012 ( -0.711 0.711 0.822) 1.299 1.044 ( -2.195 2.195 3.408) 4.610 1.076 ( -1.803 1.803 -0.927) 2.713 1.129 ( 1.254 -1.254 -0.473) 1.836 1.224 ( -1.345 1.345 -0.637) 2.006 1.306 ( -4.292 4.292 -0.456) 6.086 1.477 ( 2.446 -2.446 5.148) 6.202 1.610 ( 2.145 -2.145 6.576) 7.242 1.612 ( 1.900 -1.900 6.744) 7.259 1.829 ( -7.858 7.858 -0.059) 11.112 1.850 ( -9.216 9.216 0.614) 13.048 2.059 ( 3.864 -3.864 -11.947) 13.137 2.562 ( 1.772 -1.772 2.477) 3.523 2.694 ( -2.074 2.074 0.352) 2.954 2.737 ( -0.397 0.397 -1.044) 1.186 3.531 ( -1.423 1.423 -1.497) 2.508 3.551 ( -8.066 8.066 0.275) 11.411 3.552 ( -2.851 2.851 -9.083) 9.938 3.568 ( -1.713 1.713 -8.805) 9.132 3.632 ( -7.759 7.759 -4.649) 11.917 3.780 ( 2.837 -2.837 1.275) 4.209 4.924 ( -0.625 0.625 14.179) 14.207 4.948 ( 7.866 -7.866 -0.440) 11.133 5.025 ( 6.066 -6.066 -1.307) 8.678 6.167 ( 4.840 -4.840 -0.776) 6.889 6.253 ( 1.486 -1.486 3.584) 4.155 6.425 ( 1.659 -1.659 4.432) 5.015 6.466 ( 0.890 -0.890 0.420) 1.327 7.620 ( -2.300 2.300 -11.024) 11.494 8.222 ( -1.305 1.305 -3.006) 3.527 ======================= Grid point 22 (16/29) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.014 ( 0.266 -0.266 -0.892) 0.968 1.079 ( 2.070 -2.070 -0.773) 3.028 1.086 ( -0.478 0.478 0.164) 0.696 1.129 ( -1.818 1.818 0.499) 2.619 1.247 ( -0.448 0.448 0.284) 0.695 1.392 ( -2.932 2.932 -0.482) 4.174 1.449 ( 3.304 -3.304 1.952) 5.064 1.565 ( 5.203 -5.203 1.688) 7.550 1.578 ( 4.607 -4.607 1.735) 6.742 1.807 ( 3.903 -3.903 -11.930) 13.145 1.986 ( -4.389 4.389 0.177) 6.209 2.059 ( -6.211 6.211 1.005) 8.841 2.561 ( 1.255 -1.255 3.100) 3.572 2.706 ( 0.770 -0.770 -2.778) 2.984 2.746 ( -1.512 1.512 0.588) 2.218 3.406 ( -0.527 0.527 -9.517) 9.546 3.568 ( -2.111 2.111 0.077) 2.986 3.597 ( -2.141 2.141 -0.716) 3.111 3.718 ( 2.377 -2.377 -0.740) 3.442 3.783 ( -9.904 9.904 0.151) 14.008 3.879 ( -10.916 10.916 0.212) 15.439 4.723 ( 9.528 -9.528 -0.281) 13.478 4.822 ( 8.286 -8.286 -0.574) 11.733 5.068 ( -0.834 0.834 6.329) 6.438 6.061 ( 2.902 -2.902 -0.409) 4.124 6.302 ( -1.553 1.553 3.393) 4.042 6.431 ( 2.603 -2.603 4.404) 5.740 6.450 ( 0.687 -0.687 0.282) 1.012 7.616 ( -5.562 5.562 -5.185) 9.421 8.235 ( -1.852 1.852 -1.339) 2.942 ======================= Grid point 23 (17/29) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.931 ( 5.658 -5.658 -0.000) 8.001 1.065 ( -1.128 1.128 0.000) 1.595 1.072 ( 1.992 -1.992 -0.000) 2.818 1.168 ( -1.273 1.273 0.000) 1.800 1.247 ( 0.637 -0.637 -0.000) 0.901 1.367 ( 4.356 -4.356 -0.000) 6.160 1.415 ( 1.048 -1.048 -0.000) 1.482 1.430 ( 6.206 -6.206 -0.000) 8.777 1.455 ( 5.896 -5.896 -0.000) 8.339 1.654 ( 2.333 -2.333 -0.000) 3.300 2.035 ( 0.340 -0.340 -0.000) 0.480 2.150 ( -0.757 0.757 0.000) 1.071 2.560 ( 0.748 -0.748 -0.000) 1.058 2.660 ( 1.146 -1.146 -0.000) 1.621 2.763 ( 0.647 -0.647 -0.000) 0.915 3.360 ( -0.262 0.262 0.000) 0.370 3.620 ( -1.941 1.941 0.000) 2.745 3.650 ( -2.046 2.046 0.000) 2.893 3.658 ( 1.457 -1.457 -0.000) 2.060 3.909 ( 2.250 -2.250 -0.000) 3.182 4.022 ( 1.728 -1.728 -0.000) 2.443 4.596 ( -1.801 1.801 0.000) 2.547 4.750 ( -5.235 5.235 0.000) 7.403 5.122 ( -0.705 0.705 0.000) 0.997 6.031 ( -0.657 0.657 0.000) 0.929 6.382 ( -2.675 2.675 0.000) 3.782 6.397 ( 2.201 -2.201 -0.000) 3.113 6.442 ( 0.100 -0.100 -0.000) 0.142 7.746 ( -7.142 7.142 0.000) 10.101 8.273 ( -1.796 1.796 0.000) 2.539 ======================= Grid point 28 (18/29) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( -0.000 0.000 7.361) 7.361 0.957 ( -0.000 0.000 7.361) 7.361 1.040 ( -0.000 0.000 1.139) 1.139 1.163 ( 0.000 -0.000 -1.994) 1.994 1.163 ( 0.000 -0.000 -1.994) 1.994 1.167 ( 0.000 -0.000 -1.610) 1.610 1.496 ( -0.000 0.000 1.036) 1.036 1.496 ( -0.000 0.000 1.036) 1.036 1.563 ( -0.000 0.000 8.939) 8.939 1.712 ( -0.000 0.000 6.873) 6.873 1.712 ( -0.000 0.000 6.873) 6.873 2.172 ( 0.000 -0.000 -13.406) 13.406 2.633 ( -0.000 0.000 0.048) 0.048 2.633 ( -0.000 0.000 0.048) 0.048 2.701 ( -0.000 0.000 1.552) 1.552 3.368 ( -0.000 0.000 0.093) 0.093 3.368 ( -0.000 0.000 0.093) 0.093 3.494 ( 0.000 -0.000 -2.954) 2.954 3.494 ( 0.000 -0.000 -2.954) 2.954 3.563 ( 0.000 -0.000 -20.612) 20.612 3.873 ( -0.000 0.000 2.305) 2.305 4.908 ( -0.000 0.000 14.424) 14.424 5.134 ( 0.000 -0.000 -0.314) 0.314 5.134 ( 0.000 -0.000 -0.314) 0.314 6.321 ( 0.000 -0.000 -0.546) 0.546 6.321 ( 0.000 -0.000 -0.546) 0.546 6.479 ( -0.000 0.000 7.486) 7.486 6.491 ( -0.000 0.000 0.279) 0.279 7.569 ( 0.000 -0.000 -15.559) 15.559 8.188 ( 0.000 -0.000 -3.512) 3.512 ======================= Grid point 29 (19/29) ======================= q-point: ( 0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.028 ( 0.215 -0.215 2.367) 2.387 1.043 ( -0.138 0.138 -0.094) 0.217 1.044 ( -1.222 1.222 3.388) 3.804 1.142 ( 0.241 -0.241 -0.156) 0.375 1.170 ( -1.684 1.684 -1.371) 2.748 1.197 ( -3.824 3.824 -1.006) 5.501 1.575 ( -3.180 3.180 1.883) 4.875 1.602 ( -7.605 7.605 0.910) 10.794 1.651 ( -1.763 1.763 5.947) 6.448 1.758 ( 1.874 -1.874 3.459) 4.357 1.759 ( 1.731 -1.731 3.347) 4.147 1.971 ( 2.098 -2.098 -13.722) 14.039 2.620 ( 0.906 -0.906 0.987) 1.617 2.652 ( -1.562 1.562 0.029) 2.210 2.719 ( -0.192 0.192 -0.273) 0.385 3.375 ( -0.497 0.497 -9.739) 9.764 3.411 ( -3.692 3.692 0.008) 5.222 3.433 ( -5.049 5.049 -0.790) 7.185 3.481 ( -1.162 1.162 -1.309) 2.101 3.487 ( -1.677 1.677 -1.792) 2.973 3.864 ( 2.373 -2.373 1.141) 3.544 5.044 ( -0.198 0.198 7.309) 7.315 5.085 ( 3.876 -3.876 -0.181) 5.485 5.112 ( 1.958 -1.958 -0.233) 2.779 6.268 ( 3.705 -3.705 -0.354) 5.251 6.297 ( 1.235 -1.235 -0.011) 1.746 6.488 ( 0.526 -0.526 0.202) 0.771 6.567 ( 1.895 -1.895 8.932) 9.325 7.419 ( -2.313 2.313 -11.613) 12.065 8.164 ( -0.820 0.820 -1.958) 2.275 ======================= Grid point 30 (20/29) ======================= q-point: (-0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.020 ( 0.706 -0.706 -0.000) 0.998 1.059 ( -1.306 1.306 0.000) 1.847 1.095 ( -1.453 1.453 0.000) 2.055 1.122 ( 1.439 -1.439 -0.000) 2.035 1.215 ( -2.034 2.034 0.000) 2.877 1.295 ( -4.489 4.489 0.000) 6.348 1.564 ( 4.060 -4.060 -0.000) 5.742 1.697 ( 4.401 -4.401 -0.000) 6.224 1.700 ( 4.114 -4.114 -0.000) 5.818 1.809 ( 3.122 -3.122 -0.000) 4.415 1.825 ( -8.801 8.801 0.000) 12.447 1.863 ( -9.818 9.818 0.000) 13.884 2.611 ( 0.918 -0.918 -0.000) 1.298 2.702 ( -2.300 2.300 0.000) 3.253 2.705 ( 0.655 -0.655 -0.000) 0.927 3.332 ( -0.772 0.772 0.000) 1.091 3.515 ( -2.116 2.116 0.000) 2.992 3.527 ( -2.583 2.583 0.000) 3.652 3.553 ( -8.194 8.194 0.000) 11.588 3.613 ( -9.894 9.894 0.000) 13.992 3.797 ( 3.486 -3.486 -0.000) 4.930 4.942 ( 7.939 -7.939 -0.000) 11.228 5.012 ( 6.504 -6.504 -0.000) 9.199 5.093 ( -0.377 0.377 0.000) 0.534 6.156 ( 4.869 -4.869 -0.000) 6.886 6.283 ( -0.358 0.358 0.000) 0.506 6.472 ( 0.858 -0.858 -0.000) 1.213 6.555 ( 3.697 -3.697 -0.000) 5.228 7.442 ( -5.181 5.181 0.000) 7.327 8.182 ( -1.619 1.619 0.000) 2.289 ======================= Grid point 40 (21/29) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.054 ( -0.000 0.000 0.000) 0.000 1.055 ( -0.000 0.000 0.000) 0.000 1.055 ( -0.000 0.000 0.000) 0.000 1.129 ( -0.000 0.000 0.000) 0.000 1.129 ( -0.000 0.000 0.000) 0.000 1.147 ( -0.000 0.000 0.000) 0.000 1.499 ( -0.000 0.000 0.000) 0.000 1.499 ( -0.000 0.000 0.000) 0.000 1.725 ( -0.000 0.000 0.000) 0.000 1.810 ( 0.000 -0.000 -0.000) 0.000 1.810 ( 0.000 -0.000 -0.000) 0.000 1.887 ( 0.000 -0.000 -0.000) 0.000 2.630 ( -0.000 0.000 0.000) 0.000 2.630 ( -0.000 0.000 0.000) 0.000 2.720 ( -0.000 0.000 0.000) 0.000 3.308 ( -0.000 0.000 0.000) 0.000 3.369 ( -0.000 0.000 0.000) 0.000 3.369 ( -0.000 0.000 0.000) 0.000 3.457 ( -0.000 0.000 0.000) 0.000 3.457 ( -0.000 0.000 0.000) 0.000 3.902 ( -0.000 0.000 0.000) 0.000 5.086 ( 0.000 -0.000 -0.000) 0.000 5.130 ( -0.000 0.000 0.000) 0.000 5.130 ( -0.000 0.000 0.000) 0.000 6.314 ( -0.000 0.000 0.000) 0.000 6.314 ( -0.000 0.000 0.000) 0.000 6.495 ( -0.000 0.000 0.000) 0.000 6.661 ( 0.000 -0.000 -0.000) 0.000 7.301 ( -0.000 0.000 0.000) 0.000 8.142 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 90 (22/29) ======================= q-point: ( 0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.789 ( -0.000 5.279 9.968) 11.280 0.930 ( -0.000 9.947 4.656) 10.983 1.065 ( -0.000 2.646 -0.794) 2.762 1.180 ( 0.000 -0.308 -0.517) 0.602 1.230 ( -0.000 1.272 0.173) 1.283 1.257 ( -0.000 3.524 -0.023) 3.524 1.294 ( -0.000 1.255 11.205) 11.275 1.392 ( -0.000 2.225 10.131) 10.373 1.395 ( -0.000 1.109 9.410) 9.475 1.616 ( -0.000 0.908 1.219) 1.520 1.819 ( -0.000 14.997 -1.172) 15.043 2.221 ( 0.000 -5.219 4.197) 6.697 2.570 ( 0.000 -1.703 0.939) 1.944 2.632 ( -0.000 0.951 1.010) 1.387 2.716 ( -0.000 2.909 1.830) 3.437 3.363 ( -0.000 -0.022 0.173) 0.175 3.560 ( -0.000 14.087 0.473) 14.094 3.598 ( 0.000 1.131 -4.515) 4.654 3.623 ( -0.000 3.991 -2.408) 4.661 3.756 ( 0.000 -3.753 2.753) 4.655 3.952 ( -0.000 1.091 3.724) 3.880 4.690 ( 0.000 -2.843 -9.396) 9.817 5.056 ( 0.000 -10.170 -4.897) 11.288 5.137 ( 0.000 -0.516 -0.532) 0.741 6.165 ( 0.000 -10.124 0.389) 10.131 6.354 ( -0.000 1.253 -0.054) 1.254 6.417 ( 0.000 -0.420 -1.901) 1.946 6.466 ( 0.000 -1.408 0.302) 1.440 7.874 ( 0.000 -3.331 -10.677) 11.184 8.288 ( 0.000 0.248 -3.082) 3.092 ======================= Grid point 91 (23/29) ======================= q-point: ( 0.50 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.970 ( -3.483 3.078 4.978) 6.811 1.038 ( -0.029 3.250 0.354) 3.270 1.072 ( -1.973 0.215 -0.974) 2.211 1.153 ( 1.409 -0.365 -1.511) 2.098 1.247 ( 0.549 1.467 0.570) 1.667 1.347 ( -1.172 7.844 0.586) 7.953 1.404 ( 0.284 -0.243 6.040) 6.052 1.478 ( -0.619 -3.389 5.276) 6.301 1.548 ( -0.069 1.840 9.737) 9.910 1.716 ( -10.111 3.015 1.953) 10.730 1.964 ( -0.736 9.355 -1.047) 9.443 2.146 ( 1.914 -4.194 -5.001) 6.801 2.551 ( 2.759 -0.557 1.652) 3.263 2.678 ( -2.888 1.401 0.643) 3.273 2.752 ( 0.237 1.104 -0.087) 1.132 3.415 ( -8.873 -0.173 -0.064) 8.875 3.557 ( -0.421 0.909 -3.933) 4.059 3.625 ( 0.019 3.234 -1.227) 3.459 3.731 ( -0.375 -4.390 1.449) 4.638 3.783 ( -0.425 11.265 -6.692) 13.109 3.861 ( -0.081 8.519 -12.986) 15.532 4.727 ( -0.275 -2.804 14.003) 14.284 4.838 ( 1.138 -13.873 -1.029) 13.958 5.094 ( 4.997 -1.293 -0.995) 5.256 6.085 ( -0.391 -5.621 2.169) 6.037 6.321 ( 8.389 1.302 1.438) 8.611 6.398 ( -0.442 -0.493 -0.626) 0.911 6.454 ( 0.200 -1.083 0.583) 1.246 7.719 ( -2.101 -2.723 -9.810) 10.395 8.256 ( -0.893 0.108 -3.235) 3.358 ======================= Grid point 92 (24/29) ======================= q-point: (-0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.022 ( -0.847 -0.000 -0.847) 1.197 1.081 ( 0.087 0.000 0.087) 0.123 1.083 ( -0.699 -0.000 -0.699) 0.989 1.116 ( -0.462 0.000 -0.462) 0.653 1.259 ( 1.221 0.000 1.221) 1.726 1.434 ( 2.229 0.000 2.229) 3.152 1.437 ( 0.518 -0.000 0.518) 0.732 1.463 ( -0.077 0.000 -0.077) 0.108 1.620 ( 5.731 0.000 5.731) 8.105 1.932 ( -5.299 0.000 -5.299) 7.494 1.955 ( -4.318 -0.000 -4.318) 6.106 2.034 ( -1.870 0.000 -1.870) 2.645 2.540 ( 2.675 0.000 2.675) 3.783 2.731 ( -1.244 0.000 -1.244) 1.760 2.736 ( -0.740 0.000 -0.740) 1.047 3.540 ( -2.751 0.000 -2.751) 3.891 3.562 ( -8.433 0.000 -8.433) 11.925 3.589 ( -8.989 0.000 -8.989) 12.712 3.641 ( 1.055 -0.000 1.055) 1.492 3.711 ( -1.440 0.000 -1.440) 2.037 3.985 ( 0.062 -0.000 0.062) 0.088 4.654 ( 0.435 0.000 0.435) 0.616 4.946 ( 7.164 -0.000 7.164) 10.132 4.965 ( 4.921 0.000 4.921) 6.959 6.076 ( 1.238 0.000 1.238) 1.750 6.273 ( 6.766 0.000 6.766) 9.569 6.395 ( 0.062 -0.000 0.062) 0.088 6.450 ( 0.629 0.000 0.629) 0.889 7.652 ( -6.463 0.000 -6.463) 9.140 8.241 ( -2.278 0.000 -2.278) 3.221 ======================= Grid point 100 (25/29) ======================= q-point: ( 0.50 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.985 ( -0.000 2.015 5.936) 6.268 1.016 ( -0.000 2.515 2.355) 3.445 1.042 ( 0.000 0.076 -0.831) 0.834 1.152 ( 0.000 -0.531 -1.128) 1.247 1.212 ( -0.000 3.618 -0.749) 3.695 1.250 ( -0.000 6.429 -0.693) 6.466 1.516 ( -0.000 -3.040 7.119) 7.741 1.555 ( -0.000 4.513 2.305) 5.067 1.602 ( -0.000 -3.499 7.153) 7.963 1.713 ( -0.000 0.091 6.679) 6.679 1.798 ( -0.000 13.623 -0.752) 13.643 2.110 ( 0.000 -4.613 -12.456) 13.282 2.606 ( -0.000 -1.074 2.089) 2.349 2.647 ( -0.000 1.076 0.121) 1.083 2.733 ( -0.000 1.461 -0.510) 1.547 3.364 ( 0.000 -0.335 -0.044) 0.338 3.498 ( 0.000 0.356 -3.307) 3.326 3.546 ( -0.000 6.879 -4.653) 8.305 3.553 ( 0.000 3.715 -9.903) 10.577 3.602 ( -0.000 11.751 -7.394) 13.884 3.815 ( 0.000 -4.604 1.953) 5.001 4.915 ( -0.000 0.529 14.362) 14.371 5.002 ( 0.000 -12.385 -0.876) 12.416 5.126 ( 0.000 -0.638 -0.359) 0.732 6.183 ( 0.000 -7.830 0.430) 7.842 6.355 ( -0.000 2.852 0.135) 2.855 6.448 ( -0.000 -2.534 6.217) 6.714 6.475 ( 0.000 -1.234 0.429) 1.306 7.581 ( 0.000 0.283 -13.190) 13.193 8.202 ( 0.000 0.788 -3.404) 3.494 ======================= Grid point 101 (26/29) ======================= q-point: ( 0.62 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.020 ( 0.422 -0.353 0.439) 0.704 1.045 ( -1.753 0.108 -1.198) 2.126 1.071 ( -1.729 0.776 1.283) 2.288 1.131 ( 1.110 -0.564 -0.023) 1.245 1.255 ( 0.618 3.769 0.178) 3.823 1.345 ( -1.057 8.456 -0.384) 8.530 1.523 ( 2.505 -3.613 4.053) 5.980 1.573 ( -0.027 -9.392 2.117) 9.628 1.718 ( -7.433 4.592 3.456) 9.396 1.766 ( -0.393 1.327 2.009) 2.439 1.879 ( 1.454 -5.063 -12.589) 13.646 1.948 ( -1.778 8.738 -0.316) 8.923 2.609 ( 2.560 -0.138 2.621) 3.666 2.688 ( -2.836 1.333 0.376) 3.156 2.719 ( 0.181 -0.377 -2.245) 2.284 3.393 ( -0.882 0.749 -8.808) 8.884 3.413 ( -8.639 -0.407 -1.218) 8.734 3.483 ( -2.335 -0.003 -1.809) 2.953 3.601 ( 0.340 6.403 -0.547) 6.435 3.759 ( 0.917 -5.865 0.683) 5.976 3.830 ( -0.271 20.781 0.283) 20.785 4.797 ( 0.951 -17.451 -0.397) 17.481 5.055 ( -0.227 0.774 6.791) 6.839 5.080 ( 5.762 -1.208 -0.235) 5.892 6.118 ( 0.221 -3.781 0.130) 3.789 6.364 ( 5.767 4.318 0.681) 7.236 6.463 ( 0.218 -1.446 1.035) 1.792 6.485 ( 1.289 -4.056 6.036) 7.386 7.484 ( -4.213 1.963 -7.838) 9.112 8.186 ( -1.520 0.622 -1.871) 2.490 ======================= Grid point 102 (27/29) ======================= q-point: (-0.25 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.014 ( 0.872 -0.110 -0.000) 0.879 1.057 ( -2.037 -1.104 -0.000) 2.317 1.067 ( 1.238 -2.221 -0.000) 2.543 1.133 ( -0.918 1.104 0.000) 1.436 1.272 ( 1.243 0.512 0.000) 1.344 1.444 ( 1.084 7.483 0.000) 7.562 1.460 ( 0.012 -10.375 -0.000) 10.375 1.475 ( 4.228 -1.466 -0.000) 4.475 1.672 ( 6.393 -3.658 -0.000) 7.365 1.726 ( 4.257 -1.919 -0.000) 4.669 1.966 ( -9.097 4.945 0.000) 10.354 2.027 ( -5.497 -0.222 0.000) 5.501 2.598 ( 2.448 -0.219 -0.000) 2.457 2.679 ( 0.336 -1.404 -0.000) 1.443 2.742 ( -2.179 0.780 0.000) 2.314 3.351 ( -0.394 0.748 0.000) 0.845 3.509 ( -4.142 -0.504 0.000) 4.172 3.574 ( -18.686 -0.277 0.000) 18.689 3.672 ( 1.114 6.782 0.000) 6.873 3.681 ( 0.456 -5.675 -0.000) 5.693 3.987 ( 0.225 -1.098 -0.000) 1.121 4.658 ( 0.350 1.916 0.000) 1.948 4.946 ( 13.284 -1.611 -0.000) 13.381 5.107 ( -0.424 0.792 0.000) 0.898 6.080 ( 2.543 0.313 -0.000) 2.562 6.362 ( 3.328 4.285 0.000) 5.426 6.449 ( 1.853 -4.624 -0.000) 4.981 6.456 ( 0.674 -0.017 -0.000) 0.674 7.550 ( -8.524 3.125 0.000) 9.079 8.209 ( -2.945 0.382 0.000) 2.969 ======================= Grid point 109 (28/29) ======================= q-point: (-0.38 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.028 ( 0.000 -0.830 0.000) 0.830 1.043 ( 0.000 -0.872 0.000) 0.872 1.061 ( -0.000 0.347 0.000) 0.347 1.142 ( 0.000 -0.299 0.000) 0.299 1.203 ( -0.000 4.936 0.000) 4.936 1.234 ( -0.000 7.375 0.000) 7.375 1.575 ( -0.000 5.678 0.000) 5.678 1.638 ( 0.000 -3.750 0.000) 3.750 1.699 ( 0.000 -8.483 0.000) 8.483 1.786 ( -0.000 14.395 0.000) 14.395 1.810 ( 0.000 -0.001 -0.000) 0.001 1.846 ( 0.000 -3.402 0.000) 3.402 2.645 ( -0.000 1.165 0.000) 1.165 2.648 ( -0.000 1.077 0.000) 1.077 2.711 ( 0.000 -0.847 0.000) 0.847 3.321 ( -0.000 0.939 0.000) 0.939 3.363 ( 0.000 -0.479 0.000) 0.479 3.456 ( 0.000 -0.008 0.000) 0.008 3.526 ( -0.000 5.409 0.000) 5.409 3.585 ( -0.000 17.976 0.000) 17.976 3.840 ( 0.000 -4.953 0.000) 4.953 4.993 ( 0.000 -12.900 0.000) 12.900 5.089 ( -0.000 0.318 -0.000) 0.318 5.122 ( 0.000 -0.676 0.000) 0.676 6.183 ( 0.000 -7.080 0.000) 7.080 6.358 ( -0.000 3.553 0.000) 3.553 6.480 ( 0.000 -1.183 0.000) 1.183 6.603 ( 0.000 -4.509 0.000) 4.509 7.363 ( -0.000 3.738 0.000) 3.738 8.157 ( -0.000 0.815 0.000) 0.815 ======================= Grid point 180 (29/29) ======================= q-point: (-0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.025 ( 0.000 -0.456 0.000) 0.456 1.025 ( -0.000 0.456 -0.000) 0.456 1.066 ( -0.000 -0.000 0.000) 0.000 1.137 ( -0.000 -0.000 0.000) 0.000 1.291 ( 0.000 -0.000 0.000) 0.000 1.457 ( 0.000 -10.627 0.000) 10.627 1.457 ( -0.000 10.627 0.000) 10.627 1.552 ( -0.000 0.000 0.000) 0.000 1.727 ( 0.000 -6.244 0.000) 6.244 1.727 ( -0.000 6.244 0.000) 6.244 1.810 ( 0.000 -0.000 -0.000) 0.000 1.990 ( -0.000 0.000 0.000) 0.000 2.663 ( -0.000 -0.000 0.000) 0.000 2.680 ( 0.000 -1.577 -0.000) 1.577 2.680 ( -0.000 1.577 0.000) 1.577 3.346 ( 0.000 -0.966 0.000) 0.966 3.346 ( -0.000 0.966 0.000) 0.966 3.456 ( -0.000 -0.000 0.000) 0.000 3.686 ( 0.000 -7.267 0.000) 7.267 3.686 ( -0.000 7.267 0.000) 7.267 3.991 ( -0.000 0.000 0.000) 0.000 4.661 ( 0.000 -0.000 0.000) 0.000 5.102 ( 0.000 -0.789 0.000) 0.789 5.102 ( -0.000 0.789 -0.000) 0.789 6.098 ( -0.000 -0.000 0.000) 0.000 6.460 ( -0.000 -0.000 0.000) 0.000 6.473 ( 0.000 -5.679 -0.000) 5.679 6.473 ( -0.000 5.679 0.000) 5.679 7.417 ( -0.000 0.000 0.000) 0.000 8.167 ( -0.000 -0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/15360 10.0 23.093 23.093 23.093 0.000 -0.000 -0.000 3/15360 20.0 5.310 5.310 5.310 0.000 -0.000 -0.000 3/15360 30.0 2.806 2.806 2.806 0.000 -0.000 -0.000 3/15360 40.0 1.962 1.962 1.962 0.000 -0.000 -0.000 3/15360 50.0 1.551 1.551 1.551 0.000 -0.000 -0.000 3/15360 60.0 1.303 1.303 1.303 0.000 -0.000 -0.000 3/15360 70.0 1.132 1.132 1.132 0.000 -0.000 -0.000 3/15360 80.0 1.005 1.005 1.005 0.000 -0.000 -0.000 3/15360 90.0 0.905 0.905 0.905 0.000 -0.000 -0.000 3/15360 100.0 0.824 0.824 0.824 0.000 -0.000 -0.000 3/15360 110.0 0.756 0.756 0.756 0.000 -0.000 -0.000 3/15360 120.0 0.699 0.699 0.699 0.000 -0.000 -0.000 3/15360 130.0 0.649 0.649 0.649 0.000 -0.000 -0.000 3/15360 140.0 0.607 0.607 0.607 0.000 -0.000 -0.000 3/15360 150.0 0.569 0.569 0.569 0.000 -0.000 -0.000 3/15360 160.0 0.536 0.536 0.536 0.000 -0.000 -0.000 3/15360 170.0 0.506 0.506 0.506 0.000 -0.000 -0.000 3/15360 180.0 0.480 0.480 0.480 0.000 -0.000 -0.000 3/15360 190.0 0.456 0.456 0.456 0.000 -0.000 -0.000 3/15360 200.0 0.434 0.434 0.434 0.000 -0.000 -0.000 3/15360 210.0 0.415 0.415 0.415 0.000 -0.000 -0.000 3/15360 220.0 0.397 0.397 0.397 0.000 -0.000 -0.000 3/15360 230.0 0.380 0.380 0.380 0.000 -0.000 -0.000 3/15360 240.0 0.365 0.365 0.365 0.000 -0.000 -0.000 3/15360 250.0 0.351 0.351 0.351 0.000 -0.000 -0.000 3/15360 260.0 0.338 0.338 0.338 0.000 -0.000 -0.000 3/15360 270.0 0.326 0.326 0.326 0.000 -0.000 -0.000 3/15360 280.0 0.314 0.314 0.314 0.000 -0.000 -0.000 3/15360 290.0 0.304 0.304 0.304 0.000 -0.000 -0.000 3/15360 300.0 0.294 0.294 0.294 0.000 -0.000 -0.000 3/15360 310.0 0.285 0.285 0.285 0.000 -0.000 -0.000 3/15360 320.0 0.276 0.276 0.276 0.000 -0.000 -0.000 3/15360 330.0 0.268 0.268 0.268 0.000 -0.000 -0.000 3/15360 340.0 0.260 0.260 0.260 0.000 -0.000 -0.000 3/15360 350.0 0.253 0.253 0.253 0.000 -0.000 -0.000 3/15360 360.0 0.246 0.246 0.246 0.000 -0.000 -0.000 3/15360 370.0 0.239 0.239 0.239 0.000 -0.000 -0.000 3/15360 380.0 0.233 0.233 0.233 0.000 -0.000 -0.000 3/15360 390.0 0.227 0.227 0.227 0.000 -0.000 -0.000 3/15360 400.0 0.222 0.222 0.222 0.000 -0.000 -0.000 3/15360 410.0 0.217 0.217 0.217 0.000 -0.000 -0.000 3/15360 420.0 0.211 0.211 0.211 0.000 -0.000 -0.000 3/15360 430.0 0.207 0.207 0.207 0.000 -0.000 -0.000 3/15360 440.0 0.202 0.202 0.202 0.000 -0.000 -0.000 3/15360 450.0 0.198 0.198 0.198 0.000 -0.000 -0.000 3/15360 460.0 0.193 0.193 0.193 0.000 -0.000 -0.000 3/15360 470.0 0.189 0.189 0.189 0.000 -0.000 -0.000 3/15360 480.0 0.185 0.185 0.185 0.000 -0.000 -0.000 3/15360 490.0 0.182 0.182 0.182 0.000 -0.000 -0.000 3/15360 500.0 0.178 0.178 0.178 0.000 -0.000 -0.000 3/15360 510.0 0.175 0.175 0.175 0.000 -0.000 -0.000 3/15360 520.0 0.171 0.171 0.171 0.000 -0.000 -0.000 3/15360 530.0 0.168 0.168 0.168 0.000 -0.000 -0.000 3/15360 540.0 0.165 0.165 0.165 0.000 -0.000 -0.000 3/15360 550.0 0.162 0.162 0.162 0.000 -0.000 -0.000 3/15360 560.0 0.159 0.159 0.159 0.000 -0.000 -0.000 3/15360 570.0 0.156 0.156 0.156 0.000 -0.000 -0.000 3/15360 580.0 0.154 0.154 0.154 0.000 -0.000 -0.000 3/15360 590.0 0.151 0.151 0.151 0.000 -0.000 -0.000 3/15360 600.0 0.149 0.149 0.149 0.000 -0.000 -0.000 3/15360 610.0 0.146 0.146 0.146 0.000 -0.000 -0.000 3/15360 620.0 0.144 0.144 0.144 0.000 -0.000 -0.000 3/15360 630.0 0.142 0.142 0.142 0.000 -0.000 -0.000 3/15360 640.0 0.139 0.139 0.139 0.000 -0.000 -0.000 3/15360 650.0 0.137 0.137 0.137 0.000 -0.000 -0.000 3/15360 660.0 0.135 0.135 0.135 0.000 -0.000 -0.000 3/15360 670.0 0.133 0.133 0.133 0.000 -0.000 -0.000 3/15360 680.0 0.131 0.131 0.131 0.000 -0.000 -0.000 3/15360 690.0 0.129 0.129 0.129 0.000 -0.000 -0.000 3/15360 700.0 0.128 0.128 0.128 0.000 -0.000 -0.000 3/15360 710.0 0.126 0.126 0.126 0.000 -0.000 -0.000 3/15360 720.0 0.124 0.124 0.124 0.000 -0.000 -0.000 3/15360 730.0 0.122 0.122 0.122 0.000 -0.000 -0.000 3/15360 740.0 0.121 0.121 0.121 0.000 -0.000 -0.000 3/15360 750.0 0.119 0.119 0.119 0.000 -0.000 -0.000 3/15360 760.0 0.118 0.118 0.118 0.000 -0.000 -0.000 3/15360 770.0 0.116 0.116 0.116 0.000 -0.000 -0.000 3/15360 780.0 0.115 0.115 0.115 0.000 -0.000 -0.000 3/15360 790.0 0.113 0.113 0.113 0.000 -0.000 -0.000 3/15360 800.0 0.112 0.112 0.112 0.000 -0.000 -0.000 3/15360 810.0 0.110 0.110 0.110 0.000 -0.000 -0.000 3/15360 820.0 0.109 0.109 0.109 0.000 -0.000 -0.000 3/15360 830.0 0.108 0.108 0.108 0.000 -0.000 -0.000 3/15360 840.0 0.106 0.106 0.106 0.000 -0.000 -0.000 3/15360 850.0 0.105 0.105 0.105 0.000 -0.000 -0.000 3/15360 860.0 0.104 0.104 0.104 0.000 -0.000 -0.000 3/15360 870.0 0.103 0.103 0.103 0.000 -0.000 -0.000 3/15360 880.0 0.102 0.102 0.102 0.000 -0.000 -0.000 3/15360 890.0 0.101 0.101 0.101 0.000 -0.000 -0.000 3/15360 900.0 0.099 0.099 0.099 0.000 -0.000 -0.000 3/15360 910.0 0.098 0.098 0.098 0.000 -0.000 -0.000 3/15360 920.0 0.097 0.097 0.097 0.000 -0.000 -0.000 3/15360 930.0 0.096 0.096 0.096 0.000 -0.000 -0.000 3/15360 940.0 0.095 0.095 0.095 0.000 -0.000 -0.000 3/15360 950.0 0.094 0.094 0.094 0.000 -0.000 -0.000 3/15360 960.0 0.093 0.093 0.093 0.000 -0.000 -0.000 3/15360 970.0 0.092 0.092 0.092 0.000 -0.000 -0.000 3/15360 980.0 0.091 0.091 0.091 0.000 -0.000 -0.000 3/15360 990.0 0.090 0.090 0.090 0.000 -0.000 -0.000 3/15360 1000.0 0.089 0.089 0.089 0.000 -0.000 -0.000 3/15360 Thermal conductivity related properties were written into "kappa-m888.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:53:03]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|