----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 04:53:03]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [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 4.332842420000000 4.332842420000000 b 4.332842420000000 0.000000000000000 4.332842420000000 c 4.332842420000000 4.332842420000000 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 In 0.00000000000000 0.00000000000000 0.00000000000000 114.818 *5 H 0.22633316598247 0.77366683401753 0.77366683401753 1.008 6 H 0.22633316598247 0.22633316598247 0.77366683401753 1.008 7 H 0.77366683401753 0.77366683401753 0.22633316598247 1.008 8 H 0.22633316598247 0.77366683401753 0.22633316598247 1.008 9 H 0.77366683401753 0.22633316598247 0.77366683401753 1.008 10 H 0.77366683401753 0.22633316598247 0.22633316598247 1.008 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.665684840000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.665684840000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.665684840000001 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 In 0.00000000000000 0.00000000000000 0.00000000000000 114.818 > 4 14 In 0.00000000000000 0.50000000000000 0.50000000000000 114.818 > 4 15 In 0.50000000000000 0.00000000000000 0.50000000000000 114.818 > 4 16 In 0.50000000000000 0.50000000000000 0.00000000000000 114.818 > 4 *17 H 0.77366683401753 0.00000000000000 0.00000000000000 1.008 > 5 18 H 0.50000000000000 0.00000000000000 0.72633316598247 1.008 > 6 19 H 0.00000000000000 0.00000000000000 0.77366683401753 1.008 > 7 20 H 0.50000000000000 0.72633316598247 0.00000000000000 1.008 > 8 21 H 0.50000000000000 0.27366683401753 0.00000000000000 1.008 > 9 22 H 0.22633316598247 0.00000000000000 0.00000000000000 1.008 > 10 23 H 0.77366683401753 0.50000000000000 0.50000000000000 1.008 > 5 24 H 0.50000000000000 0.50000000000000 0.22633316598247 1.008 > 6 25 H 0.00000000000000 0.50000000000000 0.27366683401753 1.008 > 7 26 H 0.50000000000000 0.22633316598247 0.50000000000000 1.008 > 8 27 H 0.50000000000000 0.77366683401753 0.50000000000000 1.008 > 9 28 H 0.22633316598247 0.50000000000000 0.50000000000000 1.008 > 10 29 H 0.27366683401753 0.00000000000000 0.50000000000000 1.008 > 5 30 H 0.00000000000000 0.00000000000000 0.22633316598247 1.008 > 6 31 H 0.50000000000000 0.00000000000000 0.27366683401753 1.008 > 7 32 H 0.00000000000000 0.72633316598247 0.50000000000000 1.008 > 8 33 H 0.00000000000000 0.27366683401753 0.50000000000000 1.008 > 9 34 H 0.72633316598247 0.00000000000000 0.50000000000000 1.008 > 10 35 H 0.27366683401753 0.50000000000000 0.00000000000000 1.008 > 5 36 H 0.00000000000000 0.50000000000000 0.72633316598247 1.008 > 6 37 H 0.50000000000000 0.50000000000000 0.77366683401753 1.008 > 7 38 H 0.00000000000000 0.22633316598247 0.00000000000000 1.008 > 8 39 H 0.00000000000000 0.77366683401753 0.00000000000000 1.008 > 9 40 H 0.72633316598247 0.50000000000000 0.00000000000000 1.008 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.665684840000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.665684840000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.665684840000001 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 In 0.00000000000000 0.00000000000000 0.00000000000000 114.818 > 4 14 In 0.00000000000000 0.50000000000000 0.50000000000000 114.818 > 4 15 In 0.50000000000000 0.00000000000000 0.50000000000000 114.818 > 4 16 In 0.50000000000000 0.50000000000000 0.00000000000000 114.818 > 4 *17 H 0.77366683401753 0.00000000000000 0.00000000000000 1.008 > 5 18 H 0.50000000000000 0.00000000000000 0.72633316598247 1.008 > 6 19 H 0.00000000000000 0.00000000000000 0.77366683401753 1.008 > 7 20 H 0.50000000000000 0.72633316598247 0.00000000000000 1.008 > 8 21 H 0.50000000000000 0.27366683401753 0.00000000000000 1.008 > 9 22 H 0.22633316598247 0.00000000000000 0.00000000000000 1.008 > 10 23 H 0.77366683401753 0.50000000000000 0.50000000000000 1.008 > 5 24 H 0.50000000000000 0.50000000000000 0.22633316598247 1.008 > 6 25 H 0.00000000000000 0.50000000000000 0.27366683401753 1.008 > 7 26 H 0.50000000000000 0.22633316598247 0.50000000000000 1.008 > 8 27 H 0.50000000000000 0.77366683401753 0.50000000000000 1.008 > 9 28 H 0.22633316598247 0.50000000000000 0.50000000000000 1.008 > 10 29 H 0.27366683401753 0.00000000000000 0.50000000000000 1.008 > 5 30 H 0.00000000000000 0.00000000000000 0.22633316598247 1.008 > 6 31 H 0.50000000000000 0.00000000000000 0.27366683401753 1.008 > 7 32 H 0.00000000000000 0.72633316598247 0.50000000000000 1.008 > 8 33 H 0.00000000000000 0.27366683401753 0.50000000000000 1.008 > 9 34 H 0.72633316598247 0.00000000000000 0.50000000000000 1.008 > 10 35 H 0.27366683401753 0.50000000000000 0.00000000000000 1.008 > 5 36 H 0.00000000000000 0.50000000000000 0.72633316598247 1.008 > 6 37 H 0.50000000000000 0.50000000000000 0.77366683401753 1.008 > 7 38 H 0.00000000000000 0.22633316598247 0.00000000000000 1.008 > 8 39 H 0.00000000000000 0.77366683401753 0.00000000000000 1.008 > 9 40 H 0.72633316598247 0.50000000000000 0.00000000000000 1.008 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.1984852 0.0000000 0.0000000 0.0000000 4.1984852 0.0000000 0.0000000 0.0000000 4.1984852 -------------------------- Born effective charges -------------------------- 1 Cs 1.0846969 0.0000000 0.0000000 0.0000000 1.0846969 0.0000000 0.0000000 0.0000000 1.0846969 2 Cs 1.0846969 0.0000000 0.0000000 0.0000000 1.0846969 0.0000000 0.0000000 0.0000000 1.0846969 3 Na 1.2749837 0.0000000 0.0000000 0.0000000 1.2749837 0.0000000 0.0000000 0.0000000 1.2749837 4 In 2.4627789 0.0000000 0.0000000 0.0000000 2.4627789 0.0000000 0.0000000 0.0000000 2.4627789 5 H -1.2697283 0.0000000 0.0000000 0.0000000 -0.8419250 0.0000000 0.0000000 0.0000000 -0.8419250 6 H -0.8419250 0.0000000 0.0000000 0.0000000 -0.8419250 0.0000000 0.0000000 0.0000000 -1.2697283 7 H -0.8419250 0.0000000 0.0000000 0.0000000 -0.8419250 0.0000000 0.0000000 0.0000000 -1.2697283 8 H -0.8419250 0.0000000 0.0000000 0.0000000 -1.2697283 0.0000000 0.0000000 0.0000000 -0.8419250 9 H -0.8419250 0.0000000 0.0000000 0.0000000 -1.2697283 0.0000000 0.0000000 0.0000000 -0.8419250 10 H -1.2697283 0.0000000 0.0000000 0.0000000 -0.8419250 0.0000000 0.0000000 0.0000000 -0.8419250 ---------------------------------------------------------------------------- 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: 0.011 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 04:53:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:53:06]------------------------- 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 4.332842420000000 4.332842420000000 b 4.332842420000000 0.000000000000000 4.332842420000000 c 4.332842420000000 4.332842420000000 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 In 0.00000000000000 0.00000000000000 0.00000000000000 114.818 5 H 0.22633316598247 0.77366683401753 0.77366683401753 1.008 6 H 0.22633316598247 0.22633316598247 0.77366683401753 1.008 7 H 0.77366683401753 0.77366683401753 0.22633316598247 1.008 8 H 0.22633316598247 0.77366683401753 0.22633316598247 1.008 9 H 0.77366683401753 0.22633316598247 0.77366683401753 1.008 10 H 0.77366683401753 0.22633316598247 0.22633316598247 1.008 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.665684840000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.665684840000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.665684840000001 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 In 0.00000000000000 0.00000000000000 0.00000000000000 114.818 > 13 14 In 0.00000000000000 0.50000000000000 0.50000000000000 114.818 > 13 15 In 0.50000000000000 0.00000000000000 0.50000000000000 114.818 > 13 16 In 0.50000000000000 0.50000000000000 0.00000000000000 114.818 > 13 17 H 0.77366683401753 0.00000000000000 0.00000000000000 1.008 > 17 18 H 0.50000000000000 0.00000000000000 0.72633316598247 1.008 > 18 19 H 0.00000000000000 0.00000000000000 0.77366683401753 1.008 > 19 20 H 0.50000000000000 0.72633316598247 0.00000000000000 1.008 > 20 21 H 0.50000000000000 0.27366683401753 0.00000000000000 1.008 > 21 22 H 0.22633316598247 0.00000000000000 0.00000000000000 1.008 > 22 23 H 0.77366683401753 0.50000000000000 0.50000000000000 1.008 > 17 24 H 0.50000000000000 0.50000000000000 0.22633316598247 1.008 > 18 25 H 0.00000000000000 0.50000000000000 0.27366683401753 1.008 > 19 26 H 0.50000000000000 0.22633316598247 0.50000000000000 1.008 > 20 27 H 0.50000000000000 0.77366683401753 0.50000000000000 1.008 > 21 28 H 0.22633316598247 0.50000000000000 0.50000000000000 1.008 > 22 29 H 0.27366683401753 0.00000000000000 0.50000000000000 1.008 > 17 30 H 0.00000000000000 0.00000000000000 0.22633316598247 1.008 > 18 31 H 0.50000000000000 0.00000000000000 0.27366683401753 1.008 > 19 32 H 0.00000000000000 0.72633316598247 0.50000000000000 1.008 > 20 33 H 0.00000000000000 0.27366683401753 0.50000000000000 1.008 > 21 34 H 0.72633316598247 0.00000000000000 0.50000000000000 1.008 > 22 35 H 0.27366683401753 0.50000000000000 0.00000000000000 1.008 > 17 36 H 0.00000000000000 0.50000000000000 0.72633316598247 1.008 > 18 37 H 0.50000000000000 0.50000000000000 0.77366683401753 1.008 > 19 38 H 0.00000000000000 0.22633316598247 0.00000000000000 1.008 > 20 39 H 0.00000000000000 0.77366683401753 0.00000000000000 1.008 > 21 40 H 0.72633316598247 0.50000000000000 0.00000000000000 1.008 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.1984852 0.0000000 0.0000000 0.0000000 4.1984852 0.0000000 0.0000000 0.0000000 4.1984852 -------------------------- Born effective charges -------------------------- 1 Cs 1.0846969 0.0000000 0.0000000 0.0000000 1.0846969 0.0000000 0.0000000 0.0000000 1.0846969 2 Cs 1.0846969 0.0000000 0.0000000 0.0000000 1.0846969 0.0000000 0.0000000 0.0000000 1.0846969 3 Na 1.2749837 0.0000000 0.0000000 0.0000000 1.2749837 0.0000000 0.0000000 0.0000000 1.2749837 4 In 2.4627789 0.0000000 0.0000000 0.0000000 2.4627789 0.0000000 0.0000000 0.0000000 2.4627789 5 H -1.2697283 0.0000000 0.0000000 0.0000000 -0.8419250 0.0000000 0.0000000 0.0000000 -0.8419250 6 H -0.8419250 0.0000000 0.0000000 0.0000000 -0.8419250 0.0000000 0.0000000 0.0000000 -1.2697283 7 H -0.8419250 0.0000000 0.0000000 0.0000000 -0.8419250 0.0000000 0.0000000 0.0000000 -1.2697283 8 H -0.8419250 0.0000000 0.0000000 0.0000000 -1.2697283 0.0000000 0.0000000 0.0000000 -0.8419250 9 H -0.8419250 0.0000000 0.0000000 0.0000000 -1.2697283 0.0000000 0.0000000 0.0000000 -0.8419250 10 H -1.2697283 0.0000000 0.0000000 0.0000000 -0.8419250 0.0000000 0.0000000 0.0000000 -0.8419250 ---------------------------------------------------------------------------- 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: -0.00000251 (yxz) -0.00000251 (yxz) -0.00000251 (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 04:53:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:53:07]------------------------- 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 4.332842420000000 4.332842420000000 b 4.332842420000000 0.000000000000000 4.332842420000000 c 4.332842420000000 4.332842420000000 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 In 0.00000000000000 0.00000000000000 0.00000000000000 114.818 5 H 0.22633316598247 0.77366683401753 0.77366683401753 1.008 6 H 0.22633316598247 0.22633316598247 0.77366683401753 1.008 7 H 0.77366683401753 0.77366683401753 0.22633316598247 1.008 8 H 0.22633316598247 0.77366683401753 0.22633316598247 1.008 9 H 0.77366683401753 0.22633316598247 0.77366683401753 1.008 10 H 0.77366683401753 0.22633316598247 0.22633316598247 1.008 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.665684840000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.665684840000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.665684840000001 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 In 0.00000000000000 0.00000000000000 0.00000000000000 114.818 > 13 14 In 0.00000000000000 0.50000000000000 0.50000000000000 114.818 > 13 15 In 0.50000000000000 0.00000000000000 0.50000000000000 114.818 > 13 16 In 0.50000000000000 0.50000000000000 0.00000000000000 114.818 > 13 17 H 0.77366683401753 0.00000000000000 0.00000000000000 1.008 > 17 18 H 0.50000000000000 0.00000000000000 0.72633316598247 1.008 > 18 19 H 0.00000000000000 0.00000000000000 0.77366683401753 1.008 > 19 20 H 0.50000000000000 0.72633316598247 0.00000000000000 1.008 > 20 21 H 0.50000000000000 0.27366683401753 0.00000000000000 1.008 > 21 22 H 0.22633316598247 0.00000000000000 0.00000000000000 1.008 > 22 23 H 0.77366683401753 0.50000000000000 0.50000000000000 1.008 > 17 24 H 0.50000000000000 0.50000000000000 0.22633316598247 1.008 > 18 25 H 0.00000000000000 0.50000000000000 0.27366683401753 1.008 > 19 26 H 0.50000000000000 0.22633316598247 0.50000000000000 1.008 > 20 27 H 0.50000000000000 0.77366683401753 0.50000000000000 1.008 > 21 28 H 0.22633316598247 0.50000000000000 0.50000000000000 1.008 > 22 29 H 0.27366683401753 0.00000000000000 0.50000000000000 1.008 > 17 30 H 0.00000000000000 0.00000000000000 0.22633316598247 1.008 > 18 31 H 0.50000000000000 0.00000000000000 0.27366683401753 1.008 > 19 32 H 0.00000000000000 0.72633316598247 0.50000000000000 1.008 > 20 33 H 0.00000000000000 0.27366683401753 0.50000000000000 1.008 > 21 34 H 0.72633316598247 0.00000000000000 0.50000000000000 1.008 > 22 35 H 0.27366683401753 0.50000000000000 0.00000000000000 1.008 > 17 36 H 0.00000000000000 0.50000000000000 0.72633316598247 1.008 > 18 37 H 0.50000000000000 0.50000000000000 0.77366683401753 1.008 > 19 38 H 0.00000000000000 0.22633316598247 0.00000000000000 1.008 > 20 39 H 0.00000000000000 0.77366683401753 0.00000000000000 1.008 > 21 40 H 0.72633316598247 0.50000000000000 0.00000000000000 1.008 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.1984852 0.0000000 0.0000000 0.0000000 4.1984852 0.0000000 0.0000000 0.0000000 4.1984852 -------------------------- Born effective charges -------------------------- 1 Cs 1.0846969 0.0000000 0.0000000 0.0000000 1.0846969 0.0000000 0.0000000 0.0000000 1.0846969 2 Cs 1.0846969 0.0000000 0.0000000 0.0000000 1.0846969 0.0000000 0.0000000 0.0000000 1.0846969 3 Na 1.2749837 0.0000000 0.0000000 0.0000000 1.2749837 0.0000000 0.0000000 0.0000000 1.2749837 4 In 2.4627789 0.0000000 0.0000000 0.0000000 2.4627789 0.0000000 0.0000000 0.0000000 2.4627789 5 H -1.2697283 0.0000000 0.0000000 0.0000000 -0.8419250 0.0000000 0.0000000 0.0000000 -0.8419250 6 H -0.8419250 0.0000000 0.0000000 0.0000000 -0.8419250 0.0000000 0.0000000 0.0000000 -1.2697283 7 H -0.8419250 0.0000000 0.0000000 0.0000000 -0.8419250 0.0000000 0.0000000 0.0000000 -1.2697283 8 H -0.8419250 0.0000000 0.0000000 0.0000000 -1.2697283 0.0000000 0.0000000 0.0000000 -0.8419250 9 H -0.8419250 0.0000000 0.0000000 0.0000000 -1.2697283 0.0000000 0.0000000 0.0000000 -0.8419250 10 H -1.2697283 0.0000000 0.0000000 0.0000000 -0.8419250 0.0000000 0.0000000 0.0000000 -0.8419250 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000251 (yxz) -0.00000251 (yxz) -0.00000251 (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 ... [ 10 10 10 ] 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: 0.76, Number of G-points: 307, Lambda: 0.16 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/47) ======================= 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 1.25e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 47 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.295 ( 0.000 0.000 0.000) 0.000 2.295 ( 0.000 0.000 0.000) 0.000 2.295 ( 0.000 0.000 0.000) 0.000 3.264 ( 0.000 0.000 0.000) 0.000 3.264 ( 0.000 0.000 0.000) 0.000 3.264 ( 0.000 0.000 0.000) 0.000 4.638 ( 0.000 0.000 0.000) 0.000 4.638 ( 0.000 0.000 0.000) 0.000 4.638 ( 0.000 0.000 0.000) 0.000 13.744 ( 0.000 0.000 0.000) 0.000 13.744 ( 0.000 0.000 0.000) 0.000 13.744 ( 0.000 0.000 0.000) 0.000 16.791 ( 0.000 0.000 0.000) 0.000 16.791 ( 0.000 0.000 0.000) 0.000 16.791 ( 0.000 0.000 0.000) 0.000 18.388 ( 0.000 0.000 0.000) 0.000 18.388 ( 0.000 0.000 0.000) 0.000 18.388 ( 0.000 0.000 0.000) 0.000 22.540 ( 0.000 0.000 0.000) 0.000 22.540 ( 0.000 0.000 0.000) 0.000 22.540 ( 0.000 0.000 0.000) 0.000 27.142 ( 0.000 0.000 0.000) 0.000 27.142 ( 0.000 0.000 0.000) 0.000 33.732 ( 0.000 0.000 0.000) 0.000 33.732 ( 0.000 0.000 0.000) 0.000 33.732 ( 0.000 0.000 0.000) 0.000 40.387 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/47) ======================= q-point: ( 0.10 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.411 ( -11.590 11.590 11.590) 20.075 0.411 ( -11.590 11.590 11.590) 20.075 0.734 ( -20.510 20.510 20.510) 35.524 2.257 ( 2.074 -2.074 -2.074) 3.592 2.279 ( 0.941 -0.941 -0.941) 1.631 2.279 ( 0.941 -0.941 -0.941) 1.631 3.246 ( 1.489 -1.489 -1.489) 2.578 3.279 ( -0.822 0.822 0.822) 1.423 3.279 ( -0.822 0.822 0.822) 1.423 4.614 ( 1.351 -1.351 -1.351) 2.341 4.614 ( 1.351 -1.351 -1.351) 2.341 4.877 ( 0.870 -0.870 -0.870) 1.507 13.836 ( -5.090 5.090 5.090) 8.816 13.836 ( -5.090 5.090 5.090) 8.816 13.861 ( -6.496 6.496 6.496) 11.252 16.894 ( -5.758 5.758 5.758) 9.974 16.894 ( -5.758 5.758 5.758) 9.974 18.428 ( -2.252 2.252 2.252) 3.900 18.455 ( -3.768 3.768 3.768) 6.527 18.455 ( -3.768 3.768 3.768) 6.527 22.467 ( 3.266 -3.266 -3.266) 5.657 22.548 ( -0.380 0.380 0.380) 0.659 22.548 ( -0.380 0.380 0.380) 0.659 23.342 ( -7.525 7.525 7.525) 13.033 27.217 ( -4.339 4.339 4.339) 7.516 27.217 ( -4.339 4.339 4.339) 7.516 33.661 ( 4.059 -4.059 -4.059) 7.030 33.661 ( 4.059 -4.059 -4.059) 7.030 35.864 ( -6.607 6.607 6.607) 11.443 40.364 ( 1.309 -1.309 -1.309) 2.267 ======================= Grid point 2 (3/47) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.794 ( -10.429 10.429 10.429) 18.063 0.794 ( -10.429 10.429 10.429) 18.063 1.391 ( -16.916 16.916 16.916) 29.300 2.168 ( 2.747 -2.747 -2.747) 4.759 2.231 ( 1.835 -1.835 -1.835) 3.179 2.231 ( 1.835 -1.835 -1.835) 3.179 3.182 ( 1.947 -1.947 -1.947) 3.372 3.320 ( -1.528 1.528 1.528) 2.647 3.320 ( -1.528 1.528 1.528) 2.647 4.548 ( 2.413 -2.413 -2.413) 4.180 4.548 ( 2.413 -2.413 -2.413) 4.180 4.829 ( 1.906 -1.906 -1.906) 3.301 14.069 ( -7.806 7.806 7.806) 13.520 14.069 ( -7.806 7.806 7.806) 13.520 14.163 ( -10.369 10.369 10.369) 17.959 17.167 ( -9.497 9.497 9.497) 16.449 17.167 ( -9.497 9.497 9.497) 16.449 18.533 ( -3.560 3.560 3.560) 6.167 18.635 ( -6.398 6.398 6.398) 11.082 18.635 ( -6.398 6.398 6.398) 11.082 22.362 ( 2.478 -2.478 -2.478) 4.293 22.557 ( 0.015 -0.015 -0.015) 0.026 22.557 ( 0.015 -0.015 -0.015) 0.026 23.647 ( -9.401 9.401 9.401) 16.282 27.435 ( -8.052 8.052 8.052) 13.946 27.435 ( -8.052 8.052 8.052) 13.946 33.460 ( 7.301 -7.301 -7.301) 12.646 33.460 ( 7.301 -7.301 -7.301) 12.646 36.179 ( -11.095 11.095 11.095) 19.216 40.296 ( 2.621 -2.621 -2.621) 4.539 ======================= Grid point 3 (4/47) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.125 ( -8.556 8.556 8.556) 14.819 1.125 ( -8.556 8.556 8.556) 14.819 1.856 ( -8.987 8.987 8.987) 15.565 2.096 ( 0.795 -0.795 -0.795) 1.377 2.154 ( 2.540 -2.540 -2.540) 4.399 2.154 ( 2.540 -2.540 -2.540) 4.399 3.142 ( -0.200 0.200 0.200) 0.347 3.380 ( -1.877 1.877 1.877) 3.250 3.380 ( -1.877 1.877 1.877) 3.250 4.455 ( 2.800 -2.800 -2.800) 4.849 4.455 ( 2.800 -2.800 -2.800) 4.849 4.746 ( 2.823 -2.823 -2.823) 4.889 14.339 ( -7.324 7.324 7.324) 12.685 14.339 ( -7.324 7.324 7.324) 12.685 14.532 ( -10.216 10.216 10.216) 17.694 17.509 ( -9.605 9.605 9.605) 16.637 17.509 ( -9.605 9.605 9.605) 16.637 18.658 ( -3.451 3.451 3.451) 5.977 18.874 ( -6.963 6.963 6.963) 12.061 18.874 ( -6.963 6.963 6.963) 12.061 22.301 ( 1.123 -1.123 -1.123) 1.945 22.541 ( 0.888 -0.888 -0.888) 1.539 22.541 ( 0.888 -0.888 -0.888) 1.539 23.957 ( -8.082 8.082 8.082) 13.998 27.750 ( -9.607 9.607 9.607) 16.640 27.750 ( -9.607 9.607 9.607) 16.640 33.178 ( 8.506 -8.506 -8.506) 14.733 33.178 ( 8.506 -8.506 -8.506) 14.733 36.588 ( -11.829 11.829 11.829) 20.488 40.188 ( 3.473 -3.473 -3.473) 6.015 ======================= Grid point 4 (5/47) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.374 ( -5.553 5.553 5.553) 9.618 1.374 ( -5.553 5.553 5.553) 9.618 1.998 ( -1.304 1.304 1.304) 2.259 2.063 ( 2.457 -2.457 -2.457) 4.255 2.063 ( 2.457 -2.457 -2.457) 4.255 2.122 ( -0.665 0.665 0.665) 1.153 3.206 ( -2.889 2.889 2.889) 5.004 3.441 ( -1.432 1.432 1.432) 2.480 3.441 ( -1.432 1.432 1.432) 2.480 4.367 ( 2.023 -2.023 -2.023) 3.503 4.367 ( 2.023 -2.023 -2.023) 3.503 4.647 ( 2.552 -2.552 -2.552) 4.421 14.546 ( -4.311 4.311 4.311) 7.466 14.546 ( -4.311 4.311 4.311) 7.466 14.826 ( -6.249 6.249 6.249) 10.824 17.787 ( -5.907 5.907 5.907) 10.231 17.787 ( -5.907 5.907 5.907) 10.231 18.757 ( -2.073 2.073 2.073) 3.591 19.085 ( -4.738 4.738 4.738) 8.207 19.085 ( -4.738 4.738 4.738) 8.207 22.278 ( 0.313 -0.313 -0.313) 0.543 22.503 ( 1.061 -1.061 -1.061) 1.837 22.503 ( 1.061 -1.061 -1.061) 1.837 24.182 ( -4.632 4.632 4.632) 8.022 28.051 ( -6.954 6.954 6.954) 12.045 28.051 ( -6.954 6.954 6.954) 12.045 32.913 ( 6.108 -6.108 -6.108) 10.580 32.913 ( 6.108 -6.108 -6.108) 10.580 36.943 ( -7.885 7.885 7.885) 13.658 40.073 ( 2.778 -2.778 -2.778) 4.812 ======================= Grid point 5 (6/47) ======================= 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 1.25e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.478 ( 0.000 -0.000 -0.000) 0.000 1.478 ( 0.000 -0.000 -0.000) 0.000 2.013 ( -0.000 0.000 0.000) 0.000 2.013 ( -0.000 0.000 0.000) 0.000 2.029 ( -0.000 0.000 0.000) 0.000 2.115 ( 0.000 -0.000 -0.000) 0.000 3.270 ( 0.000 -0.000 -0.000) 0.000 3.468 ( -0.000 0.000 0.000) 0.000 3.468 ( -0.000 0.000 0.000) 0.000 4.330 ( -0.000 0.000 0.000) 0.000 4.330 ( -0.000 0.000 0.000) 0.000 4.597 ( -0.000 0.000 0.000) 0.000 14.623 ( -0.000 0.000 0.000) 0.000 14.623 ( -0.000 0.000 0.000) 0.000 14.938 ( -0.000 0.000 0.000) 0.000 17.892 ( -0.000 0.000 0.000) 0.000 17.892 ( -0.000 0.000 0.000) 0.000 18.794 ( -0.000 0.000 0.000) 0.000 19.172 ( -0.000 0.000 0.000) 0.000 19.172 ( -0.000 0.000 0.000) 0.000 22.273 ( -0.000 0.000 0.000) 0.000 22.482 ( -0.000 0.000 0.000) 0.000 22.482 ( -0.000 0.000 0.000) 0.000 24.264 ( -0.000 0.000 0.000) 0.000 28.180 ( -0.000 0.000 0.000) 0.000 28.180 ( -0.000 0.000 0.000) 0.000 32.800 ( -0.000 0.000 0.000) 0.000 32.800 ( -0.000 0.000 0.000) 0.000 37.087 ( -0.000 0.000 0.000) 0.000 40.021 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 12 (7/47) ======================= q-point: ( 0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.522 ( 0.000 -0.000 22.008) 22.008 0.522 ( 0.000 -0.000 22.008) 22.008 0.783 ( 0.000 -0.000 32.416) 32.416 2.260 ( -0.000 0.000 -2.997) 2.997 2.260 ( -0.000 0.000 -2.997) 2.997 2.268 ( -0.000 0.000 -2.316) 2.316 3.245 ( -0.000 0.000 -1.628) 1.628 3.245 ( -0.000 0.000 -1.628) 1.628 3.313 ( 0.000 -0.000 3.155) 3.155 4.640 ( 0.000 -0.000 0.174) 0.174 4.640 ( 0.000 -0.000 0.174) 0.174 4.796 ( -0.000 0.000 -7.902) 7.902 13.872 ( 0.000 -0.000 10.675) 10.675 13.881 ( 0.000 -0.000 11.290) 11.290 13.881 ( 0.000 -0.000 11.290) 11.290 16.913 ( 0.000 -0.000 10.407) 10.407 16.913 ( 0.000 -0.000 10.407) 10.407 18.438 ( 0.000 -0.000 4.295) 4.295 18.438 ( 0.000 -0.000 4.295) 4.295 18.520 ( 0.000 -0.000 11.016) 11.016 22.544 ( 0.000 -0.000 0.124) 0.124 22.544 ( 0.000 -0.000 0.124) 0.124 22.687 ( 0.000 -0.000 12.314) 12.314 23.163 ( -0.000 0.000 -2.251) 2.251 27.029 ( -0.000 0.000 -9.453) 9.453 27.542 ( 0.000 -0.000 33.720) 33.720 33.701 ( -0.000 0.000 -2.573) 2.573 33.701 ( -0.000 0.000 -2.573) 2.573 35.734 ( -0.000 0.000 -1.449) 1.449 40.357 ( -0.000 0.000 -2.625) 2.625 ======================= Grid point 13 (8/47) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.785 ( -2.611 2.611 19.156) 19.508 0.824 ( -4.455 4.455 18.990) 20.007 1.296 ( -11.351 11.351 24.830) 29.567 2.183 ( 2.087 -2.087 -4.023) 4.990 2.210 ( 0.651 -0.651 -4.167) 4.268 2.245 ( 0.145 -0.145 -2.630) 2.638 3.202 ( 1.603 -1.603 -2.299) 3.229 3.243 ( -1.767 1.767 -2.296) 3.394 3.359 ( -0.493 0.493 3.822) 3.885 4.554 ( 3.735 -3.735 -3.576) 6.378 4.618 ( 2.062 -2.062 0.253) 2.928 4.767 ( -2.734 2.734 -6.547) 7.603 14.051 ( -3.421 3.421 13.337) 14.187 14.076 ( -3.466 3.466 14.241) 15.061 14.116 ( -6.125 6.125 14.734) 17.092 17.122 ( -5.203 5.203 14.292) 16.075 17.150 ( -6.652 6.652 15.611) 18.226 18.523 ( -1.967 1.967 5.899) 6.522 18.547 ( -4.173 4.173 5.812) 8.283 18.693 ( -1.931 1.931 14.393) 14.649 22.327 ( 9.756 -9.756 -4.798) 14.608 22.542 ( -0.031 0.031 -0.862) 0.864 22.831 ( 3.677 -3.677 16.937) 17.717 23.400 ( -15.881 15.881 -0.168) 22.460 27.017 ( -10.058 10.058 -12.169) 18.719 27.924 ( 6.342 -6.342 45.658) 46.531 33.531 ( 9.127 -9.127 -4.993) 13.840 33.604 ( 5.258 -5.258 -3.414) 8.183 35.916 ( -14.947 14.947 -1.784) 21.213 40.304 ( 1.317 -1.317 -3.928) 4.347 ======================= Grid point 14 (9/47) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.068 ( -4.700 4.700 14.398) 15.858 1.135 ( -4.983 4.983 15.102) 16.665 1.776 ( -8.944 8.944 14.391) 19.160 2.097 ( 1.268 -1.268 -2.808) 3.331 2.136 ( 1.224 -1.224 -4.818) 5.120 2.199 ( 1.351 -1.351 -1.997) 2.764 3.145 ( 0.745 -0.745 -1.116) 1.534 3.274 ( -3.371 3.371 -2.582) 5.422 3.415 ( -0.804 0.804 2.759) 2.984 4.431 ( 2.198 -2.198 -5.109) 5.981 4.554 ( 3.699 -3.699 0.325) 5.241 4.732 ( 0.082 -0.082 -5.062) 5.063 14.306 ( -4.823 4.823 12.826) 14.527 14.334 ( -4.293 4.293 13.587) 14.881 14.460 ( -8.109 8.109 14.334) 18.357 17.447 ( -7.278 7.278 15.066) 18.246 17.534 ( -7.151 7.151 21.045) 23.349 18.649 ( -2.426 2.426 6.421) 7.280 18.748 ( -6.880 6.880 6.028) 11.446 18.919 ( -2.668 2.668 14.362) 14.849 22.067 ( 3.130 -3.130 -14.234) 14.906 22.519 ( 0.290 -0.290 -2.528) 2.561 22.914 ( 7.019 -7.019 19.200) 21.615 23.765 ( -13.719 13.719 2.249) 19.532 27.213 ( -18.492 18.492 -11.558) 28.591 28.288 ( 9.913 -9.913 48.268) 50.263 33.229 ( 9.818 -9.818 -7.291) 15.683 33.391 ( 9.325 -9.325 -3.536) 13.653 36.299 ( -18.455 18.455 -1.336) 26.134 40.208 ( 2.424 -2.424 -4.804) 5.902 ======================= Grid point 15 (10/47) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.319 ( -4.473 4.473 10.154) 11.963 1.384 ( -3.444 3.444 10.195) 11.299 1.976 ( -1.744 1.744 1.280) 2.779 2.052 ( 1.293 -1.293 -4.039) 4.433 2.079 ( 0.130 -0.130 -0.942) 0.960 2.155 ( 1.345 -1.345 1.058) 2.177 3.172 ( -2.543 2.543 2.083) 4.156 3.336 ( -4.319 4.319 -2.332) 6.538 3.447 ( -0.777 0.777 -0.801) 1.360 4.350 ( 0.871 -0.871 -2.253) 2.568 4.462 ( 4.358 -4.358 0.358) 6.174 4.655 ( 1.600 -1.600 -4.210) 4.779 14.537 ( -3.216 3.216 9.956) 10.946 14.556 ( -2.529 2.529 10.154) 10.766 14.776 ( -6.177 6.177 10.215) 13.441 17.758 ( -5.201 5.201 11.895) 13.985 17.913 ( -1.760 1.760 24.564) 24.690 18.766 ( -1.283 1.283 5.709) 5.990 18.980 ( -7.014 7.014 5.006) 11.111 19.119 ( -1.632 1.632 10.319) 10.574 21.853 ( -3.941 3.941 -24.368) 24.997 22.480 ( 0.046 -0.046 -2.845) 2.846 22.954 ( 9.243 -9.243 20.530) 24.338 24.055 ( -9.218 9.218 1.172) 13.089 27.573 ( -21.594 21.594 -8.344) 31.658 28.530 ( 13.900 -13.900 38.891) 43.577 32.962 ( 7.015 -7.015 -2.924) 10.343 33.117 ( 10.592 -10.592 -2.801) 15.239 36.682 ( -16.477 16.477 -4.377) 23.710 40.094 ( 2.503 -2.503 -4.322) 5.587 ======================= Grid point 16 (11/47) ======================= q-point: ( 0.50 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.491 ( -1.660 1.660 6.256) 6.682 1.497 ( 0.499 -0.499 2.239) 2.347 1.993 ( 0.089 -0.089 -1.934) 1.938 2.010 ( -0.278 0.278 0.151) 0.421 2.051 ( 0.392 -0.392 0.513) 0.755 2.127 ( 1.334 -1.334 -0.365) 1.921 3.256 ( -1.679 1.679 0.428) 2.412 3.411 ( -3.811 3.811 -1.527) 5.601 3.431 ( -0.683 0.683 -4.316) 4.423 4.344 ( -0.125 0.125 2.439) 2.445 4.374 ( 3.328 -3.328 0.281) 4.715 4.586 ( 0.376 -0.376 -2.327) 2.388 14.664 ( 0.456 -0.456 5.970) 6.005 14.667 ( 0.963 -0.963 5.375) 5.545 14.948 ( -1.144 1.144 3.958) 4.276 17.928 ( -0.102 0.102 6.143) 6.144 18.135 ( 7.367 -7.367 23.686) 25.876 18.829 ( 0.826 -0.826 4.058) 4.223 19.154 ( -3.240 3.240 3.107) 5.536 19.204 ( 1.376 -1.376 3.032) 3.602 21.701 ( -11.439 11.439 -31.669) 35.561 22.467 ( -0.929 0.929 -0.789) 1.532 22.968 ( 10.521 -10.521 21.605) 26.233 24.201 ( -3.956 3.956 -2.662) 6.195 27.957 ( -16.438 16.438 -4.162) 23.616 28.504 ( 17.636 -17.636 19.383) 31.588 32.878 ( 6.987 -6.987 -1.378) 9.976 32.880 ( 2.462 -2.462 8.496) 9.182 36.909 ( -9.925 9.925 -10.845) 17.738 40.017 ( 0.595 -0.595 -1.899) 2.077 ======================= Grid point 17 (12/47) ======================= q-point: (-0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.415 ( 4.857 -4.857 -4.436) 8.177 1.507 ( 4.939 -4.939 2.312) 7.357 1.980 ( -1.509 1.509 -1.539) 2.631 2.023 ( 0.958 -0.958 -1.760) 2.221 2.065 ( -1.905 1.905 3.586) 4.486 2.140 ( -0.365 0.365 2.087) 2.150 3.226 ( 1.573 -1.573 -4.194) 4.748 3.386 ( 0.257 -0.257 -4.740) 4.754 3.462 ( -1.311 1.311 -0.428) 1.903 4.331 ( 0.309 -0.309 0.053) 0.440 4.401 ( -0.977 0.977 4.970) 5.158 4.601 ( -2.524 2.524 0.086) 3.571 14.632 ( 5.033 -5.033 0.686) 7.150 14.648 ( 4.922 -4.922 2.093) 7.268 14.911 ( 5.105 -5.105 -2.160) 7.536 17.897 ( 5.884 -5.884 0.375) 8.329 18.102 ( 15.811 -15.811 16.921) 28.041 18.819 ( 3.144 -3.144 2.153) 4.940 19.123 ( 4.782 -4.782 -3.929) 7.822 19.175 ( 3.142 -3.142 0.150) 4.446 21.671 ( -17.405 17.405 -30.999) 39.583 22.502 ( -1.488 1.488 1.495) 2.582 22.972 ( 11.056 -11.056 22.403) 27.320 24.172 ( 1.126 -1.126 -7.840) 8.000 28.176 ( -3.889 3.889 -0.339) 5.510 28.193 ( 18.219 -18.219 1.055) 25.787 32.802 ( -1.474 1.474 0.141) 2.089 33.028 ( -1.009 1.009 18.124) 18.180 36.873 ( -1.184 1.184 -17.095) 17.176 40.033 ( -2.421 2.421 0.906) 3.541 ======================= Grid point 18 (13/47) ======================= q-point: (-0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.201 ( 7.845 -7.845 -6.317) 12.766 1.338 ( 10.262 -10.262 0.237) 14.515 1.944 ( 4.217 -4.217 -3.610) 6.971 2.036 ( -3.250 3.250 -1.732) 4.912 2.142 ( 1.011 -1.011 1.602) 2.148 2.153 ( -2.017 2.017 3.192) 4.281 3.150 ( 0.876 -0.876 -1.561) 1.993 3.317 ( 0.322 -0.322 -5.359) 5.378 3.456 ( 1.699 -1.699 0.367) 2.431 4.363 ( -2.985 2.985 -0.123) 4.224 4.496 ( -1.486 1.486 5.993) 6.351 4.678 ( -3.762 3.762 -0.398) 5.336 14.461 ( 8.457 -8.457 -2.530) 12.225 14.494 ( 8.845 -8.845 -0.534) 12.520 14.680 ( 10.283 -10.283 -5.855) 15.676 17.682 ( 10.731 -10.731 -3.198) 15.510 17.818 ( 19.667 -19.667 6.752) 28.622 18.738 ( 5.007 -5.007 0.569) 7.104 18.921 ( 6.591 -6.591 -6.767) 11.519 19.031 ( 7.743 -7.743 -1.935) 11.120 21.780 ( -18.426 18.426 -22.576) 34.478 22.553 ( -0.875 0.875 1.801) 2.185 22.971 ( 11.473 -11.473 22.124) 27.436 23.979 ( 4.966 -4.966 -12.636) 14.457 27.759 ( 14.831 -14.831 -7.335) 22.219 28.122 ( 8.916 -8.916 2.180) 12.796 32.944 ( -9.506 9.506 1.017) 13.482 33.295 ( -2.348 2.348 19.403) 19.685 36.603 ( 5.617 -5.617 -18.616) 20.240 40.131 ( -4.069 4.069 1.901) 6.060 ======================= Grid point 19 (14/47) ======================= q-point: (-0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.920 ( 10.403 -10.403 -5.265) 15.625 1.063 ( 13.314 -13.314 -0.091) 18.829 1.643 ( 15.621 -15.621 -6.914) 23.148 2.109 ( -3.864 3.864 0.252) 5.471 2.177 ( -2.163 2.163 0.763) 3.153 2.224 ( -1.664 1.664 1.666) 2.883 3.166 ( -1.473 1.473 2.089) 2.950 3.260 ( -0.483 0.483 -4.405) 4.458 3.403 ( 3.076 -3.076 0.469) 4.375 4.450 ( -4.316 4.316 -0.101) 6.105 4.593 ( -0.832 0.832 5.433) 5.559 4.751 ( -3.867 3.867 -2.254) 5.915 14.208 ( 10.007 -10.007 -2.997) 14.466 14.251 ( 10.882 -10.882 -1.021) 15.424 14.340 ( 12.502 -12.502 -5.529) 18.525 17.365 ( 12.645 -12.645 -3.251) 18.176 17.408 ( 17.695 -17.695 -0.402) 25.027 18.612 ( 5.600 -5.600 -0.478) 7.934 18.696 ( 6.590 -6.590 -4.761) 10.465 18.806 ( 9.254 -9.254 -1.667) 13.193 21.981 ( -15.596 15.596 -11.183) 24.729 22.575 ( 0.238 -0.238 0.760) 0.831 22.939 ( 11.794 -11.794 17.927) 24.486 23.681 ( 6.846 -6.846 -13.544) 16.648 27.393 ( 9.266 -9.266 -6.196) 14.495 27.858 ( 15.228 -15.228 2.473) 21.678 33.217 ( -12.179 12.179 0.913) 17.248 33.544 ( -2.425 2.425 12.824) 13.274 36.241 ( 8.602 -8.602 -13.207) 17.956 40.244 ( -3.814 3.814 1.246) 5.536 ======================= Grid point 20 (15/47) ======================= q-point: (-0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.618 ( 12.477 -12.477 0.000) 17.645 0.732 ( 15.098 -15.098 0.000) 21.352 1.143 ( 22.278 -22.278 0.000) 31.506 2.203 ( -3.620 3.620 0.000) 5.119 2.235 ( -2.292 2.292 0.000) 3.241 2.267 ( -1.183 1.183 0.000) 1.674 3.227 ( -1.539 1.539 0.000) 2.176 3.244 ( -0.980 0.980 0.000) 1.386 3.335 ( 2.809 -2.809 0.000) 3.972 4.545 ( -3.725 3.725 0.000) 5.268 4.639 ( -0.091 0.091 0.000) 0.129 4.816 ( -3.148 3.148 0.000) 4.452 13.966 ( 8.734 -8.734 0.000) 12.352 13.999 ( 9.845 -9.845 0.000) 13.923 14.024 ( 10.981 -10.981 0.000) 15.529 17.052 ( 11.816 -11.816 0.000) 16.711 17.065 ( 10.857 -10.857 0.000) 15.354 18.489 ( 4.324 -4.324 0.000) 6.114 18.527 ( 5.464 -5.464 0.000) 7.727 18.592 ( 8.023 -8.023 0.000) 11.346 22.233 ( -11.625 11.625 0.000) 16.441 22.565 ( 0.818 -0.818 0.000) 1.157 22.800 ( 10.257 -10.257 0.000) 14.506 23.420 ( 7.202 -7.202 0.000) 10.185 27.205 ( 3.994 -3.994 0.000) 5.649 27.520 ( 14.515 -14.515 0.000) 20.527 33.486 ( -10.040 10.040 0.000) 14.199 33.676 ( -2.118 2.118 0.000) 2.995 35.959 ( 8.145 -8.145 0.000) 11.519 40.326 ( -2.643 2.643 0.000) 3.738 ======================= Grid point 23 (16/47) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.002 ( 0.000 -0.000 19.225) 19.225 1.002 ( 0.000 -0.000 19.225) 19.225 1.467 ( 0.000 -0.000 26.355) 26.355 2.165 ( -0.000 0.000 -4.911) 4.911 2.165 ( -0.000 0.000 -4.911) 4.911 2.194 ( -0.000 0.000 -3.927) 3.927 3.190 ( -0.000 0.000 -3.092) 3.092 3.190 ( -0.000 0.000 -3.092) 3.092 3.388 ( 0.000 -0.000 2.272) 2.272 4.564 ( -0.000 0.000 -10.867) 10.867 4.646 ( 0.000 -0.000 0.298) 0.298 4.646 ( 0.000 -0.000 0.298) 0.298 14.202 ( 0.000 -0.000 16.872) 16.872 14.223 ( 0.000 -0.000 17.164) 17.164 14.223 ( 0.000 -0.000 17.164) 17.164 17.255 ( 0.000 -0.000 18.524) 18.524 17.255 ( 0.000 -0.000 18.524) 18.524 18.580 ( 0.000 -0.000 7.870) 7.870 18.580 ( 0.000 -0.000 7.870) 7.870 18.861 ( 0.000 -0.000 17.484) 17.484 22.529 ( -0.000 0.000 -1.832) 1.832 22.529 ( -0.000 0.000 -1.832) 1.832 23.071 ( 0.000 -0.000 19.831) 19.831 23.113 ( -0.000 0.000 -1.654) 1.654 26.732 ( -0.000 0.000 -15.466) 15.466 28.626 ( 0.000 -0.000 58.359) 58.359 33.621 ( -0.000 0.000 -4.149) 4.149 33.621 ( -0.000 0.000 -4.149) 4.149 35.643 ( -0.000 0.000 -7.496) 7.496 40.267 ( -0.000 0.000 -5.058) 5.058 ======================= Grid point 24 (17/47) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.210 ( -0.183 0.183 16.982) 16.984 1.237 ( -2.102 2.102 16.193) 16.463 1.805 ( -4.271 4.271 18.062) 19.045 2.088 ( 0.993 -0.993 -3.523) 3.793 2.100 ( 0.601 -0.601 -5.031) 5.103 2.166 ( -1.013 1.013 -3.879) 4.135 3.141 ( 0.665 -0.665 -2.855) 3.006 3.175 ( -2.021 2.021 -3.492) 4.512 3.407 ( -0.765 0.765 -1.070) 1.522 4.420 ( 1.945 -1.945 -6.435) 6.998 4.625 ( 2.049 -2.049 0.329) 2.916 4.668 ( -1.066 1.066 -1.950) 2.464 14.408 ( -1.340 1.340 16.467) 16.575 14.444 ( -1.675 1.675 16.463) 16.633 14.491 ( -4.743 4.743 16.556) 17.863 17.523 ( -3.479 3.479 19.478) 20.090 17.591 ( -8.482 8.482 21.617) 24.722 18.694 ( -1.212 1.212 8.827) 8.992 18.716 ( -3.153 3.153 8.696) 9.772 19.072 ( -0.366 0.366 17.273) 17.281 22.213 ( 16.801 -16.801 -5.702) 24.435 22.493 ( 0.358 -0.358 -3.611) 3.647 23.220 ( 0.754 -0.754 12.016) 12.063 23.433 ( -14.861 14.861 7.024) 22.160 26.691 ( -12.099 12.099 -15.244) 22.916 29.211 ( 11.219 -11.219 63.421) 65.376 33.421 ( 10.833 -10.833 -4.232) 15.894 33.513 ( 4.963 -4.963 -4.190) 8.175 35.767 ( -18.292 18.292 -12.055) 28.540 40.190 ( 1.215 -1.215 -5.658) 5.913 ======================= Grid point 25 (18/47) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.402 ( -0.926 0.926 13.825) 13.887 1.447 ( -1.865 1.865 11.171) 11.478 1.957 ( -0.574 0.574 0.638) 1.032 2.030 ( 0.736 -0.736 -3.703) 3.846 2.075 ( 0.127 -0.127 -0.393) 0.432 2.174 ( -0.911 0.911 1.899) 2.295 3.132 ( -1.985 1.985 -0.145) 2.810 3.205 ( -3.947 3.947 -3.299) 6.484 3.389 ( -1.012 1.012 -5.504) 5.687 4.349 ( 0.423 -0.423 -0.947) 1.120 4.562 ( 3.677 -3.677 0.334) 5.211 4.639 ( 0.995 -0.995 -2.815) 3.148 14.621 ( -1.555 1.555 13.555) 13.732 14.652 ( -1.134 1.134 13.006) 13.104 14.779 ( -4.931 4.931 12.424) 14.248 17.820 ( -3.489 3.489 16.126) 16.864 18.100 ( -10.298 10.298 26.572) 30.301 18.822 ( -0.859 0.859 8.398) 8.485 18.907 ( -4.702 4.702 7.730) 10.196 19.249 ( 0.861 -0.861 13.186) 13.242 21.731 ( 13.982 -13.982 -15.321) 25.015 22.440 ( -0.083 0.083 -4.138) 4.140 23.316 ( 3.804 -3.804 13.941) 14.943 23.813 ( -12.094 12.094 3.143) 17.390 26.935 ( -22.027 22.027 -11.833) 33.323 29.515 ( 22.700 -22.700 54.310) 63.088 33.147 ( 9.115 -9.115 1.220) 12.947 33.308 ( 8.648 -8.648 -3.478) 12.715 36.100 ( -22.842 22.842 -16.135) 36.108 40.089 ( 1.815 -1.815 -5.076) 5.688 ======================= Grid point 26 (19/47) ======================= q-point: ( 0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.549 ( 0.980 -0.980 3.520) 3.783 1.562 ( -0.488 0.488 10.350) 10.373 1.970 ( -0.735 0.735 -0.977) 1.426 2.004 ( -0.558 0.558 0.408) 0.888 2.046 ( 0.034 -0.034 -1.985) 1.985 2.167 ( 2.366 -2.366 -0.189) 3.352 3.195 ( -2.508 2.508 -2.393) 4.278 3.278 ( -5.191 5.191 -2.463) 7.743 3.352 ( -1.850 1.850 -4.250) 4.991 4.371 ( -0.693 0.693 3.295) 3.438 4.470 ( 4.365 -4.365 0.300) 6.180 4.573 ( 1.353 -1.353 -2.757) 3.356 14.770 ( 0.583 -0.583 9.524) 9.559 14.776 ( 1.293 -1.293 8.243) 8.444 14.973 ( -1.947 1.947 6.290) 6.866 18.020 ( -0.231 0.231 9.999) 10.004 18.608 ( -1.142 1.142 34.426) 34.464 18.912 ( 0.816 -0.816 6.696) 6.794 19.093 ( -4.981 4.981 4.617) 8.422 19.312 ( 3.553 -3.553 5.848) 7.710 21.238 ( 5.428 -5.428 -29.085) 30.081 22.421 ( -1.634 1.634 -2.047) 3.087 23.372 ( 5.674 -5.674 15.077) 17.079 24.040 ( -6.735 6.735 -1.982) 9.728 27.389 ( -25.448 25.448 -7.094) 36.682 29.380 ( 31.314 -31.314 31.279) 54.217 33.057 ( 9.551 -9.551 -2.181) 13.682 33.089 ( 3.633 -3.633 14.252) 15.150 36.389 ( -19.339 19.339 -20.018) 33.893 40.006 ( 0.962 -0.962 -3.007) 3.300 ======================= Grid point 27 (20/47) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.488 ( 4.489 -4.489 -1.823) 6.605 1.642 ( 2.563 -2.563 6.259) 7.233 1.948 ( 0.394 -0.394 -1.564) 1.660 2.021 ( 0.931 -0.931 -3.214) 3.473 2.058 ( -1.908 1.908 2.851) 3.926 2.146 ( -0.965 0.965 2.008) 2.428 3.159 ( -0.798 0.798 -7.423) 7.508 3.369 ( -0.023 0.023 -0.255) 0.257 3.376 ( -4.818 4.818 -1.267) 6.930 4.379 ( 3.442 -3.442 0.191) 4.871 4.433 ( -0.740 0.740 3.971) 4.107 4.546 ( -1.420 1.420 -1.249) 2.365 14.775 ( 4.747 -4.747 3.593) 7.614 14.803 ( 4.167 -4.167 5.516) 8.072 15.000 ( 3.081 -3.081 0.509) 4.386 18.050 ( 4.693 -4.693 3.992) 7.745 18.827 ( 18.364 -18.364 33.977) 42.766 18.935 ( 2.942 -2.942 4.795) 6.348 19.219 ( 6.387 -6.387 -1.414) 9.143 19.220 ( -0.966 0.966 2.567) 2.908 20.912 ( -12.610 12.610 -35.663) 39.873 22.466 ( -2.690 2.690 0.427) 3.828 23.410 ( 6.824 -6.824 16.541) 19.150 24.073 ( -1.171 1.171 -7.979) 8.149 27.873 ( -19.769 19.769 -2.820) 28.099 28.862 ( 32.477 -32.477 10.589) 47.135 32.853 ( 5.813 -5.813 -0.774) 8.257 33.259 ( 0.795 -0.795 20.970) 21.000 36.508 ( -11.267 11.267 -20.712) 26.132 39.989 ( -1.419 1.419 -0.560) 2.083 ======================= Grid point 28 (21/47) ======================= q-point: (-0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.326 ( 7.059 -7.059 -2.349) 10.255 1.565 ( 7.885 -7.885 2.014) 11.331 1.954 ( -1.975 1.975 -0.572) 2.852 1.967 ( 0.807 -0.807 -2.088) 2.379 2.134 ( -2.114 2.114 1.799) 3.490 2.187 ( 0.470 -0.470 1.370) 1.522 3.112 ( -1.264 1.264 -3.705) 4.114 3.319 ( 3.005 -3.005 -1.213) 4.419 3.453 ( -2.150 2.150 -0.273) 3.053 4.332 ( 0.495 -0.495 0.033) 0.701 4.509 ( -2.391 2.391 3.641) 4.969 4.589 ( -2.675 2.675 -1.225) 3.976 14.647 ( 8.092 -8.092 0.423) 11.452 14.707 ( 7.921 -7.921 2.345) 11.445 14.852 ( 8.303 -8.303 -2.385) 11.982 17.906 ( 9.490 -9.490 0.241) 13.423 18.535 ( 29.843 -29.843 15.206) 44.860 18.891 ( 5.164 -5.164 3.892) 8.275 19.013 ( 7.503 -7.503 -4.982) 11.723 19.169 ( 5.158 -5.158 -0.730) 7.331 21.046 ( -23.991 23.991 -18.307) 38.553 22.534 ( -2.181 2.181 0.906) 3.214 23.432 ( 8.245 -8.245 16.338) 20.072 23.925 ( 3.318 -3.318 -12.070) 12.951 28.168 ( -6.336 6.336 -0.210) 8.963 28.218 ( 27.245 -27.245 0.784) 38.538 32.805 ( -2.382 2.382 0.087) 3.370 33.472 ( -0.360 0.360 14.694) 14.703 36.451 ( -2.018 2.018 -14.072) 14.359 40.052 ( -3.703 3.703 0.513) 5.261 ======================= Grid point 29 (22/47) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.122 ( 9.180 -9.180 0.000) 12.982 1.351 ( 11.244 -11.244 0.000) 15.901 1.883 ( 7.065 -7.065 0.000) 9.991 2.018 ( -3.644 3.644 0.000) 5.153 2.163 ( 0.837 -0.837 0.000) 1.183 2.192 ( -1.962 1.962 0.000) 2.775 3.136 ( -2.162 2.162 0.000) 3.057 3.245 ( 1.941 -1.941 0.000) 2.745 3.460 ( 1.329 -1.329 0.000) 1.879 4.362 ( -2.915 2.915 0.000) 4.122 4.613 ( -1.181 1.181 0.000) 1.670 4.628 ( -4.470 4.470 0.000) 6.322 14.432 ( 10.163 -10.163 0.000) 14.373 14.503 ( 10.516 -10.516 0.000) 14.872 14.595 ( 11.858 -11.858 0.000) 16.770 17.645 ( 12.493 -12.493 0.000) 17.668 17.937 ( 26.684 -26.684 0.000) 37.736 18.775 ( 7.880 -7.880 0.000) 11.144 18.808 ( 5.774 -5.774 0.000) 8.165 19.005 ( 8.294 -8.294 0.000) 11.729 21.483 ( -21.280 21.280 0.000) 30.094 22.575 ( -0.811 0.811 0.000) 1.147 23.333 ( 10.938 -10.938 0.000) 15.468 23.724 ( 5.397 -5.397 0.000) 7.633 27.684 ( 18.515 -18.515 0.000) 26.184 28.147 ( 7.591 -7.591 0.000) 10.735 32.956 ( -9.921 9.921 0.000) 14.030 33.582 ( -1.433 1.433 0.000) 2.026 36.322 ( 5.133 -5.133 0.000) 7.259 40.153 ( -4.438 4.438 0.000) 6.277 ======================= Grid point 34 (23/47) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.394 ( 0.000 -0.000 14.338) 14.338 1.394 ( 0.000 -0.000 14.338) 14.338 1.987 ( 0.000 -0.000 18.628) 18.628 2.050 ( -0.000 0.000 -4.571) 4.571 2.050 ( -0.000 0.000 -4.571) 4.571 2.097 ( -0.000 0.000 -4.174) 4.174 3.107 ( -0.000 0.000 -3.944) 3.944 3.107 ( -0.000 0.000 -3.944) 3.944 3.356 ( -0.000 0.000 -5.937) 5.937 4.370 ( -0.000 0.000 -4.661) 4.661 4.653 ( 0.000 -0.000 0.316) 0.316 4.653 ( 0.000 -0.000 0.316) 0.316 14.599 ( 0.000 -0.000 16.413) 16.413 14.616 ( 0.000 -0.000 15.754) 15.754 14.616 ( 0.000 -0.000 15.754) 15.754 17.719 ( 0.000 -0.000 20.224) 20.224 17.719 ( 0.000 -0.000 20.224) 20.224 18.794 ( 0.000 -0.000 10.497) 10.497 18.794 ( 0.000 -0.000 10.497) 10.497 19.273 ( 0.000 -0.000 17.090) 17.090 22.446 ( -0.000 0.000 -5.366) 5.366 22.446 ( -0.000 0.000 -5.366) 5.366 23.092 ( -0.000 0.000 -0.265) 0.265 23.543 ( 0.000 -0.000 19.733) 19.733 26.360 ( -0.000 0.000 -15.688) 15.688 30.144 ( 0.000 -0.000 71.104) 71.104 33.522 ( -0.000 0.000 -4.123) 4.123 33.522 ( -0.000 0.000 -4.123) 4.123 35.328 ( -0.000 0.000 -21.106) 21.106 40.137 ( -0.000 0.000 -5.778) 5.778 ======================= Grid point 35 (24/47) ======================= q-point: ( 0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.545 ( -0.461 0.461 9.881) 9.902 1.546 ( -0.417 0.417 11.576) 11.591 1.969 ( 1.807 -1.807 -1.543) 2.985 2.002 ( 0.182 -0.182 -2.750) 2.762 2.058 ( -0.089 0.089 -3.335) 3.338 2.203 ( -1.249 1.249 9.782) 9.940 3.077 ( -1.410 1.410 -2.523) 3.216 3.089 ( -2.345 2.345 -3.680) 4.954 3.278 ( -1.083 1.083 -9.140) 9.268 4.343 ( -0.311 0.311 -0.146) 0.463 4.632 ( 2.040 -2.040 0.277) 2.899 4.645 ( 0.989 -0.989 -0.431) 1.463 14.763 ( 0.002 -0.002 13.367) 13.367 14.786 ( -0.301 0.301 12.351) 12.359 14.831 ( -2.972 2.972 12.014) 12.728 17.956 ( -1.435 1.435 16.360) 16.485 18.077 ( -11.364 11.364 18.519) 24.520 18.921 ( -0.075 0.075 10.388) 10.389 18.945 ( -2.045 2.045 10.934) 11.310 19.438 ( 1.569 -1.569 13.398) 13.581 22.054 ( 21.649 -21.649 -7.783) 31.590 22.379 ( -0.248 0.248 -5.863) 5.873 23.297 ( -11.395 11.395 -0.168) 16.116 23.763 ( -1.339 1.339 15.335) 15.452 26.359 ( -14.112 14.112 -12.557) 23.580 30.726 ( 20.550 -20.550 64.482) 70.728 33.364 ( 7.610 -7.610 0.462) 10.771 33.423 ( 4.653 -4.653 -3.359) 7.388 35.316 ( -21.351 21.351 -27.551) 40.875 40.063 ( 0.904 -0.904 -4.863) 5.029 ======================= Grid point 36 (25/47) ======================= q-point: ( 0.50 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.617 ( 1.261 -1.261 3.345) 3.790 1.683 ( -0.459 0.459 10.081) 10.102 1.938 ( -0.462 0.462 -1.155) 1.327 1.995 ( -0.745 0.745 0.718) 1.276 2.017 ( 0.326 -0.326 -3.229) 3.261 2.240 ( 3.343 -3.343 1.912) 5.100 3.102 ( -1.873 1.873 -4.169) 4.939 3.133 ( -4.554 4.554 -2.610) 6.949 3.240 ( -3.954 3.954 -3.849) 6.788 4.379 ( -1.455 1.455 2.371) 3.139 4.568 ( 3.662 -3.662 0.210) 5.183 4.594 ( 2.389 -2.389 -1.239) 3.599 14.894 ( 0.391 -0.391 9.394) 9.410 14.898 ( 0.922 -0.922 7.690) 7.800 14.998 ( -2.082 2.082 6.085) 6.760 18.133 ( -0.310 0.310 9.875) 9.885 18.640 ( -18.726 18.726 16.608) 31.259 19.017 ( 1.046 -1.046 7.667) 7.808 19.128 ( -2.306 2.306 12.078) 12.510 19.487 ( 4.640 -4.640 6.896) 9.519 21.368 ( 25.946 -25.946 -14.998) 39.640 22.346 ( -1.994 1.994 -3.461) 4.465 23.505 ( -5.172 5.172 3.166) 7.970 23.937 ( -2.172 2.172 6.345) 7.049 26.703 ( -24.830 24.830 -7.548) 35.916 30.595 ( 39.306 -39.306 34.793) 65.578 33.241 ( 8.075 -8.075 -2.116) 11.614 33.344 ( 2.490 -2.490 16.281) 16.657 35.575 ( -27.001 27.001 -27.313) 46.948 39.993 ( 0.948 -0.948 -2.959) 3.249 ======================= Grid point 37 (26/47) ======================= q-point: (-0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.572 ( 3.658 -3.658 -0.254) 5.180 1.776 ( 2.008 -2.008 7.531) 8.049 1.948 ( -0.262 0.262 -0.851) 0.928 1.973 ( -0.742 0.742 -4.122) 4.254 2.042 ( -1.724 1.724 1.629) 2.932 2.167 ( 2.139 -2.139 0.291) 3.038 3.062 ( -0.776 0.776 -5.037) 5.155 3.234 ( -5.845 5.845 -1.134) 8.344 3.335 ( -3.606 3.606 0.584) 5.132 4.450 ( -1.830 1.830 2.704) 3.742 4.475 ( 4.363 -4.363 0.116) 6.172 4.524 ( 1.712 -1.712 -1.586) 2.895 14.912 ( 3.346 -3.346 3.131) 5.674 14.946 ( 2.567 -2.567 4.930) 6.123 15.055 ( 0.799 -0.799 0.993) 1.504 18.185 ( 2.729 -2.729 3.791) 5.410 19.045 ( 2.165 -2.165 3.804) 4.883 19.150 ( -8.774 8.774 2.647) 12.687 19.384 ( 7.750 -7.750 0.927) 10.999 19.444 ( -8.269 8.269 31.325) 33.436 20.534 ( 22.797 -22.797 -29.104) 43.433 22.391 ( -3.543 3.543 -0.611) 5.048 23.627 ( -0.872 0.872 6.341) 6.460 23.986 ( 0.205 -0.205 -2.047) 2.068 27.269 ( -27.825 27.825 -2.826) 39.452 29.869 ( 42.756 -42.756 10.427) 61.359 33.022 ( 8.885 -8.885 -0.812) 12.591 33.512 ( 1.730 -1.730 16.153) 16.337 35.894 ( -22.407 22.407 -17.045) 35.982 39.961 ( -0.234 0.234 -0.935) 0.992 ======================= Grid point 39 (27/47) ======================= q-point: (-0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.461 ( 5.554 -5.554 0.000) 7.855 1.734 ( 5.248 -5.248 0.000) 7.422 1.930 ( 0.126 -0.126 0.000) 0.179 1.962 ( 0.048 -0.048 0.000) 0.069 2.097 ( -2.041 2.041 0.000) 2.886 2.177 ( -1.613 1.613 0.000) 2.281 3.053 ( -1.244 1.244 0.000) 1.759 3.360 ( -5.237 5.237 0.000) 7.406 3.371 ( 0.920 -0.920 0.000) 1.301 4.382 ( 3.479 -3.479 0.000) 4.920 4.488 ( -0.473 0.473 0.000) 0.669 4.527 ( -2.433 2.433 0.000) 3.441 14.819 ( 6.104 -6.104 0.000) 8.633 14.881 ( 5.474 -5.474 0.000) 7.741 14.992 ( 4.755 -4.755 0.000) 6.725 18.098 ( 6.481 -6.481 0.000) 9.166 19.009 ( 2.965 -2.965 0.000) 4.194 19.183 ( 9.227 -9.227 0.000) 13.049 19.231 ( 0.508 -0.508 0.000) 0.718 19.447 ( 37.125 -37.125 0.000) 52.503 20.299 ( -28.451 28.451 0.000) 40.235 22.473 ( -3.433 3.433 0.000) 4.854 23.668 ( 2.609 -2.609 0.000) 3.689 23.911 ( 2.991 -2.991 0.000) 4.230 27.838 ( -21.056 21.056 0.000) 29.777 28.982 ( 37.306 -37.306 0.000) 52.758 32.844 ( 5.358 -5.358 0.000) 7.577 33.575 ( 1.198 -1.198 0.000) 1.694 36.201 ( -12.351 12.351 0.000) 17.467 39.984 ( -2.176 2.176 0.000) 3.078 ======================= Grid point 46 (28/47) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.638 ( 0.000 -0.000 6.279) 6.279 1.638 ( 0.000 -0.000 6.279) 6.279 1.981 ( -0.000 0.000 -0.938) 0.938 1.981 ( -0.000 0.000 -0.938) 0.938 2.014 ( -0.000 0.000 -2.718) 2.718 2.328 ( 0.000 -0.000 10.958) 10.958 3.021 ( -0.000 0.000 -3.189) 3.189 3.021 ( -0.000 0.000 -3.189) 3.189 3.149 ( -0.000 0.000 -9.968) 9.968 4.341 ( 0.000 -0.000 0.865) 0.865 4.659 ( 0.000 -0.000 0.203) 0.203 4.659 ( 0.000 -0.000 0.203) 0.203 14.909 ( 0.000 -0.000 9.050) 9.050 14.909 ( 0.000 -0.000 9.050) 9.050 14.913 ( 0.000 -0.000 9.931) 9.931 18.109 ( 0.000 -0.000 12.148) 12.148 18.109 ( 0.000 -0.000 12.148) 12.148 19.044 ( 0.000 -0.000 10.082) 10.082 19.044 ( 0.000 -0.000 10.082) 10.082 19.600 ( 0.000 -0.000 10.377) 10.377 22.302 ( -0.000 0.000 -6.163) 6.163 22.302 ( -0.000 0.000 -6.163) 6.163 23.094 ( 0.000 -0.000 0.274) 0.274 23.923 ( 0.000 -0.000 12.155) 12.155 26.056 ( -0.000 0.000 -9.811) 9.811 31.806 ( 0.000 -0.000 70.445) 70.445 33.443 ( -0.000 0.000 -2.531) 2.531 33.443 ( -0.000 0.000 -2.531) 2.531 34.626 ( -0.000 0.000 -39.962) 39.962 40.022 ( -0.000 0.000 -3.682) 3.682 ======================= Grid point 47 (29/47) ======================= q-point: ( 0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.675 ( 0.982 -0.982 1.924) 2.373 1.719 ( -2.638 2.638 3.322) 4.995 1.954 ( 1.734 -1.734 0.354) 2.477 1.987 ( -0.606 0.606 0.701) 1.107 1.993 ( 0.086 -0.086 -1.623) 1.627 2.370 ( 4.520 -4.520 3.887) 7.482 3.022 ( -2.633 2.633 -1.753) 4.116 3.027 ( -1.380 1.380 -2.078) 2.850 3.088 ( -4.321 4.321 -4.708) 7.714 4.366 ( -1.144 1.144 1.061) 1.935 4.637 ( 2.038 -2.038 0.108) 2.884 4.640 ( 1.802 -1.802 -0.095) 2.550 14.985 ( 0.379 -0.379 4.493) 4.525 14.990 ( 0.009 -0.009 5.780) 5.780 15.016 ( -1.220 1.220 3.613) 4.003 18.219 ( -0.279 0.279 5.854) 5.867 18.372 ( -13.126 13.126 6.386) 19.631 19.127 ( 1.207 -1.207 5.764) 6.012 19.174 ( -2.776 2.776 6.799) 7.851 19.654 ( 3.276 -3.276 4.850) 6.707 21.895 ( 25.180 -25.180 -4.573) 35.903 22.261 ( -1.622 1.622 -3.279) 4.002 23.289 ( -11.927 11.927 -0.277) 16.870 24.021 ( 0.830 -0.830 6.034) 6.147 26.150 ( -15.288 15.288 -4.868) 22.162 31.933 ( 42.083 -42.083 31.846) 67.499 33.368 ( 4.454 -4.454 -1.274) 6.426 33.545 ( -2.757 2.757 17.450) 17.881 34.540 ( -30.501 30.501 -35.228) 55.692 39.983 ( 0.574 -0.574 -1.821) 1.994 ======================= Grid point 48 (30/47) ======================= q-point: (-0.40 -0.60 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.643 ( 2.470 -2.470 0.000) 3.493 1.834 ( -4.769 4.769 0.000) 6.744 1.902 ( 2.819 -2.819 0.000) 3.987 1.972 ( 0.795 -0.795 0.000) 1.125 2.016 ( -1.329 1.329 0.000) 1.879 2.259 ( 5.400 -5.400 0.000) 7.637 3.019 ( -0.427 0.427 0.000) 0.604 3.100 ( -4.856 4.856 0.000) 6.868 3.216 ( -6.511 6.511 0.000) 9.209 4.413 ( -2.162 2.162 0.000) 3.057 4.571 ( 3.657 -3.657 0.000) 5.171 4.580 ( 3.044 -3.044 0.000) 4.305 14.989 ( 1.603 -1.603 0.000) 2.267 15.019 ( 0.988 -0.988 0.000) 1.397 15.057 ( -0.941 0.941 0.000) 1.330 18.249 ( 0.751 -0.751 0.000) 1.062 18.814 ( -19.954 19.954 0.000) 28.219 19.119 ( 2.084 -2.084 0.000) 2.947 19.331 ( -7.641 7.641 0.000) 10.806 19.564 ( 6.520 -6.520 0.000) 9.220 21.158 ( 34.415 -34.415 0.000) 48.671 22.303 ( -3.309 3.309 0.000) 4.679 23.532 ( -8.493 8.493 0.000) 12.011 24.022 ( 1.845 -1.845 0.000) 2.609 26.612 ( -25.879 25.879 0.000) 36.598 31.000 ( 48.085 -48.085 0.000) 68.003 33.216 ( 7.850 -7.850 0.000) 11.102 33.666 ( 2.183 -2.183 0.000) 3.087 35.130 ( -33.238 33.238 0.000) 47.006 39.959 ( 0.524 -0.524 0.000) 0.741 ======================= Grid point 60 (31/47) ======================= 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 1.25e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.699 ( 0.000 -0.000 0.000) 0.000 1.699 ( 0.000 -0.000 0.000) 0.000 1.982 ( 0.000 -0.000 0.000) 0.000 1.984 ( 0.000 -0.000 0.000) 0.000 1.984 ( 0.000 -0.000 0.000) 0.000 2.468 ( 0.000 -0.000 0.000) 0.000 2.980 ( 0.000 -0.000 0.000) 0.000 2.980 ( 0.000 -0.000 0.000) 0.000 3.008 ( 0.000 -0.000 0.000) 0.000 4.358 ( 0.000 -0.000 0.000) 0.000 4.662 ( 0.000 -0.000 0.000) 0.000 4.662 ( 0.000 -0.000 0.000) 0.000 15.016 ( 0.000 -0.000 0.000) 0.000 15.016 ( 0.000 -0.000 0.000) 0.000 15.031 ( 0.000 -0.000 0.000) 0.000 18.250 ( 0.000 -0.000 0.000) 0.000 18.250 ( 0.000 -0.000 0.000) 0.000 19.179 ( 0.000 -0.000 0.000) 0.000 19.179 ( 0.000 -0.000 0.000) 0.000 19.724 ( 0.000 -0.000 0.000) 0.000 22.219 ( 0.000 -0.000 0.000) 0.000 22.219 ( 0.000 -0.000 0.000) 0.000 23.098 ( 0.000 -0.000 0.000) 0.000 24.068 ( 0.000 -0.000 0.000) 0.000 25.938 ( 0.000 -0.000 0.000) 0.000 33.070 ( -0.000 0.000 -0.000) 0.000 33.413 ( 0.000 -0.000 0.000) 0.000 33.413 ( 0.000 -0.000 0.000) 0.000 33.725 ( 0.000 -0.000 0.000) 0.000 39.979 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 132 (32/47) ======================= q-point: ( 0.30 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.991 ( 0.000 1.631 17.490) 17.565 1.110 ( 0.000 8.634 16.429) 18.560 1.643 ( 0.000 11.838 19.457) 22.776 2.105 ( -0.000 -3.630 -4.595) 5.855 2.162 ( -0.000 -0.266 -3.525) 3.535 2.213 ( -0.000 0.202 -3.384) 3.390 3.176 ( -0.000 -1.217 -2.856) 3.104 3.207 ( -0.000 1.289 -1.977) 2.360 3.410 ( 0.000 1.937 2.314) 3.018 4.456 ( -0.000 -5.155 -4.849) 7.078 4.636 ( -0.000 -0.767 -0.111) 0.775 4.694 ( -0.000 -0.100 -5.153) 5.154 14.248 ( 0.000 5.224 14.794) 15.689 14.300 ( 0.000 6.492 15.260) 16.584 14.346 ( 0.000 8.864 15.865) 18.173 17.382 ( 0.000 9.698 16.449) 19.095 17.437 ( 0.000 15.483 20.803) 25.933 18.632 ( 0.000 4.380 7.911) 9.043 18.654 ( 0.000 6.020 6.247) 8.676 18.888 ( 0.000 2.546 15.822) 16.025 22.042 ( -0.000 -26.905 -6.661) 27.717 22.555 ( -0.000 1.777 -1.989) 2.667 23.136 ( 0.000 5.747 17.762) 18.669 23.476 ( 0.000 16.674 -0.275) 16.677 27.005 ( 0.000 23.738 -13.645) 27.380 28.419 ( 0.000 -15.228 53.581) 55.703 33.304 ( -0.000 -18.987 -6.265) 19.994 33.610 ( -0.000 -0.916 -3.405) 3.526 36.002 ( 0.000 20.838 -4.130) 21.244 40.237 ( -0.000 -2.562 -4.968) 5.589 ======================= Grid point 133 (33/47) ======================= q-point: ( 0.40 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.215 ( -2.926 2.198 13.882) 14.357 1.373 ( 0.880 8.040 12.691) 15.049 1.918 ( -2.549 3.800 6.363) 7.838 2.021 ( -0.998 -3.304 -3.483) 4.903 2.136 ( 2.326 2.275 -0.867) 3.367 2.175 ( -0.017 -0.273 -1.664) 1.686 3.131 ( -0.785 -0.448 -1.684) 1.911 3.238 ( -2.862 3.381 -1.028) 4.547 3.442 ( -0.002 1.944 -1.232) 2.301 4.362 ( 0.228 -2.460 -2.722) 3.676 4.572 ( 4.570 -2.659 -0.975) 5.376 4.652 ( -1.968 -2.306 -3.490) 4.622 14.485 ( -1.170 5.460 13.188) 14.322 14.539 ( 0.652 6.132 13.193) 14.562 14.651 ( -3.965 8.474 13.427) 16.365 17.690 ( -1.090 9.187 15.436) 17.996 17.930 ( 1.537 21.035 26.001) 33.480 18.767 ( 1.515 4.833 7.393) 8.962 18.838 ( -4.714 7.071 6.784) 10.874 19.093 ( -0.649 1.677 13.633) 13.751 21.648 ( -7.737 -27.352 -13.684) 31.547 22.529 ( 1.911 1.988 -4.114) 4.953 23.276 ( 15.709 4.922 15.372) 22.523 23.763 ( -14.499 11.169 1.777) 18.388 27.240 ( -7.125 34.661 -12.516) 37.534 28.771 ( 5.917 -24.370 51.190) 57.003 33.025 ( 0.760 -15.771 -3.937) 16.272 33.482 ( 13.611 -0.505 -2.777) 13.900 36.258 ( -14.616 17.776 -7.308) 24.146 40.136 ( 1.002 -3.243 -5.141) 6.160 ======================= Grid point 134 (34/47) ======================= q-point: ( 0.50 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.414 ( -3.297 1.633 9.889) 10.552 1.549 ( 2.852 5.106 7.203) 9.278 1.965 ( -1.152 -1.254 -1.244) 2.109 1.992 ( -2.417 0.461 -0.055) 2.461 2.089 ( 2.712 -0.321 -2.682) 3.828 2.173 ( 2.004 -0.841 0.314) 2.196 3.163 ( -5.754 0.538 -0.196) 5.782 3.308 ( -2.857 3.824 -1.838) 5.115 3.427 ( -0.128 1.403 -3.749) 4.005 4.342 ( -0.059 0.082 1.753) 1.756 4.475 ( 4.382 -3.177 -0.469) 5.433 4.594 ( 0.021 -2.448 -3.065) 3.923 14.678 ( 0.611 3.454 9.727) 10.340 14.710 ( 2.489 3.561 9.177) 10.154 14.901 ( -2.656 5.169 8.201) 10.051 17.938 ( 0.789 5.396 11.242) 12.495 18.401 ( 13.171 16.186 29.203) 35.893 18.871 ( 2.802 3.054 6.680) 7.861 19.053 ( -4.751 7.419 5.470) 10.370 19.229 ( 0.717 -0.554 7.737) 7.790 21.308 ( -18.487 -20.005 -22.157) 35.113 22.475 ( 1.261 1.585 -4.711) 5.127 23.302 ( 16.226 2.238 14.777) 22.060 24.025 ( -10.986 5.668 -0.352) 12.367 27.624 ( -10.576 33.989 -11.425) 37.385 28.878 ( 12.355 -27.749 38.505) 49.043 32.883 ( 0.144 -7.980 5.166) 9.507 33.251 ( 19.844 -0.167 -1.223) 19.882 36.520 ( -20.419 10.226 -12.740) 26.150 40.036 ( 0.880 -2.463 -3.706) 4.535 ======================= Grid point 135 (35/47) ======================= q-point: (-0.40 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.523 ( 2.174 0.000 2.174) 3.075 1.585 ( 4.048 0.000 4.048) 5.724 1.964 ( -0.735 0.000 -0.735) 1.039 2.026 ( 0.336 0.000 0.336) 0.475 2.046 ( -0.810 0.000 -0.810) 1.146 2.133 ( 0.761 -0.000 0.761) 1.076 3.220 ( -3.273 -0.000 -3.273) 4.628 3.316 ( -5.682 -0.000 -5.682) 8.035 3.421 ( -0.049 0.000 -0.049) 0.070 4.383 ( 1.723 -0.000 1.723) 2.436 4.403 ( 2.458 0.000 2.458) 3.476 4.554 ( -1.351 0.000 -1.351) 1.911 14.757 ( 4.966 0.000 4.966) 7.023 14.766 ( 5.334 0.000 5.334) 7.544 14.997 ( 2.078 0.000 2.078) 2.938 18.032 ( 5.578 0.000 5.578) 7.888 18.596 ( 24.793 -0.000 24.793) 35.063 18.915 ( 6.101 0.000 6.101) 8.628 19.203 ( 1.258 0.000 1.258) 1.779 19.230 ( 2.026 -0.000 2.026) 2.865 21.159 ( -25.670 0.000 -25.670) 36.303 22.447 ( -2.057 0.000 -2.057) 2.910 23.305 ( 15.347 0.000 15.347) 21.704 24.121 ( -5.298 0.000 -5.298) 7.492 27.857 ( -11.846 0.000 -11.846) 16.753 28.832 ( 23.572 -0.000 23.572) 33.336 32.912 ( 5.730 0.000 5.730) 8.103 33.079 ( 10.057 0.000 10.057) 14.222 36.629 ( -18.541 0.000 -18.541) 26.222 39.993 ( -1.045 0.000 -1.045) 1.477 ======================= Grid point 144 (36/47) ======================= q-point: ( 0.40 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.370 ( 0.000 -1.272 14.702) 14.757 1.454 ( 0.000 4.836 12.703) 13.593 1.953 ( 0.000 -0.863 4.159) 4.248 2.007 ( -0.000 -2.597 -3.519) 4.374 2.121 ( -0.000 0.983 -4.297) 4.408 2.139 ( 0.000 4.434 4.718) 6.474 3.100 ( -0.000 -0.586 -3.537) 3.585 3.160 ( 0.000 4.330 -2.051) 4.792 3.379 ( -0.000 1.889 -5.637) 5.945 4.355 ( -0.000 -0.974 -2.238) 2.440 4.623 ( -0.000 -2.744 -1.465) 3.110 4.634 ( -0.000 -1.564 -0.069) 1.566 14.602 ( 0.000 1.917 14.941) 15.064 14.653 ( 0.000 3.175 14.321) 14.668 14.705 ( 0.000 5.767 14.182) 15.309 17.796 ( 0.000 5.944 18.297) 19.239 17.956 ( 0.000 19.913 22.359) 29.941 18.821 ( 0.000 2.431 8.170) 8.524 18.848 ( 0.000 4.609 10.814) 11.756 19.260 ( 0.000 -1.058 15.195) 15.232 21.885 ( -0.000 -34.972 -7.174) 35.701 22.463 ( -0.000 1.355 -5.972) 6.124 23.453 ( 0.000 18.393 -1.315) 18.440 23.563 ( 0.000 1.633 17.922) 17.996 26.675 ( 0.000 26.565 -13.988) 30.023 29.793 ( 0.000 -28.165 62.181) 68.263 33.207 ( -0.000 -18.556 -1.242) 18.597 33.529 ( -0.000 0.586 -3.371) 3.422 35.750 ( 0.000 26.300 -18.325) 32.055 40.111 ( -0.000 -2.108 -5.465) 5.858 ======================= Grid point 145 (37/47) ======================= q-point: ( 0.50 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.518 ( -1.038 -1.070 11.473) 11.570 1.616 ( 2.129 3.960 7.903) 9.092 1.947 ( -0.548 -0.015 -1.049) 1.184 1.967 ( -1.836 -1.613 -0.915) 2.610 2.074 ( 1.280 0.607 -3.608) 3.877 2.214 ( 1.242 -0.846 2.357) 2.795 3.084 ( -4.424 0.001 -2.273) 4.974 3.200 ( -1.130 4.383 -4.061) 6.082 3.343 ( 0.028 4.847 -4.532) 6.635 4.358 ( -0.304 1.011 2.151) 2.396 4.550 ( 1.908 -4.477 -0.895) 4.948 4.602 ( 0.850 -2.561 -1.157) 2.936 14.779 ( 0.253 1.651 11.499) 11.620 14.819 ( 1.884 2.235 10.308) 10.714 14.919 ( -2.173 4.249 9.106) 10.281 18.042 ( 1.533 4.725 13.839) 14.704 18.519 ( -4.291 25.422 22.219) 34.035 18.930 ( -0.340 1.674 6.569) 6.788 19.050 ( 0.959 6.831 12.263) 14.070 19.373 ( 1.436 -3.795 9.633) 10.453 21.337 ( 2.275 -35.771 -13.187) 38.192 22.398 ( -0.294 1.189 -6.670) 6.782 23.552 ( 9.107 7.348 6.548) 13.409 23.835 ( -9.905 4.967 5.858) 12.534 26.959 ( -10.042 35.265 -10.802) 38.225 29.929 ( 13.148 -42.460 44.410) 62.833 33.085 ( 0.165 -9.862 10.394) 14.329 33.426 ( 13.362 1.389 -1.757) 13.549 35.901 ( -16.738 22.143 -23.144) 36.140 40.026 ( 0.547 -2.062 -4.036) 4.565 ======================= Grid point 146 (38/47) ======================= q-point: ( 0.60 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.594 ( 3.539 -0.585 3.251) 4.840 1.687 ( 2.437 0.015 7.179) 7.582 1.954 ( -0.748 0.030 -0.480) 0.889 1.998 ( -3.425 1.099 -0.371) 3.616 2.030 ( 0.654 0.204 -1.672) 1.806 2.166 ( 2.406 -2.296 -0.234) 3.334 3.125 ( -3.511 0.576 -4.673) 5.873 3.177 ( -6.681 0.316 -5.066) 8.390 3.401 ( 0.814 5.970 0.848) 6.085 4.416 ( -0.442 1.028 3.503) 3.678 4.470 ( 2.731 -2.829 0.037) 3.932 4.541 ( 1.081 -2.000 -1.681) 2.828 14.878 ( 3.374 -0.398 6.550) 7.379 14.893 ( 3.797 -0.062 6.610) 7.623 15.037 ( 0.151 0.962 3.284) 3.425 18.167 ( 5.147 1.525 7.656) 9.350 18.941 ( 0.844 -0.375 9.576) 9.620 19.123 ( -5.490 13.814 9.121) 17.440 19.257 ( 12.925 8.686 24.027) 28.632 19.345 ( 4.187 -7.213 2.159) 8.615 20.753 ( -1.987 -21.053 -25.929) 33.458 22.371 ( -4.505 0.389 -3.670) 5.823 23.596 ( 8.817 2.092 10.032) 13.518 23.987 ( -5.848 1.553 -2.423) 6.518 27.395 ( -16.383 27.605 -7.483) 32.961 29.606 ( 25.033 -35.580 21.992) 48.746 33.115 ( 12.213 -2.430 7.015) 14.293 33.316 ( 6.842 -0.604 12.580) 14.333 36.069 ( -23.343 12.252 -23.433) 35.272 39.972 ( -0.241 -0.636 -1.808) 1.932 ======================= Grid point 147 (39/47) ======================= q-point: (-0.30 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.516 ( 8.727 -1.122 -0.817) 8.837 1.709 ( 4.228 -3.697 4.510) 7.203 1.939 ( 0.638 0.138 -0.814) 1.043 1.973 ( -0.411 -1.165 -3.223) 3.452 2.073 ( -3.006 0.770 1.447) 3.424 2.173 ( -1.040 2.013 1.617) 2.783 3.078 ( -1.485 0.533 -5.114) 5.352 3.259 ( -9.184 -1.164 -0.706) 9.284 3.427 ( 1.848 0.193 0.213) 1.870 4.390 ( 3.649 -2.120 0.028) 4.220 4.477 ( -0.325 1.129 1.958) 2.283 4.538 ( -1.681 2.587 -0.173) 3.090 14.836 ( 7.774 -3.075 1.826) 8.557 14.880 ( 6.612 -2.918 3.590) 8.070 15.008 ( 4.859 -3.151 -0.656) 5.829 18.131 ( 9.760 -2.712 2.416) 10.414 18.954 ( 3.199 -5.770 5.542) 8.616 19.149 ( 8.721 -15.193 -1.744) 17.604 19.262 ( 10.440 -0.668 6.782) 12.468 19.319 ( 19.926 -13.571 14.448) 28.106 20.566 ( -17.199 26.259 -21.552) 38.077 22.421 ( -7.213 -0.399 -0.382) 7.235 23.633 ( 8.534 -0.846 12.215) 14.924 23.947 ( -0.835 -3.529 -8.950) 9.657 27.663 ( -18.738 -10.152 -4.460) 21.773 29.205 ( 36.820 3.905 8.150) 37.913 32.950 ( 15.258 1.817 0.142) 15.366 33.467 ( -0.054 -2.018 14.981) 15.116 36.171 ( -21.015 0.157 -15.461) 26.090 39.981 ( -2.277 1.554 -0.155) 2.761 ======================= Grid point 148 (40/47) ======================= q-point: (-0.20 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.372 ( 11.639 -1.909 -0.000) 11.795 1.592 ( 8.993 -6.590 -0.000) 11.149 1.951 ( -0.002 -0.448 0.000) 0.448 1.952 ( -1.752 1.901 -0.000) 2.586 2.127 ( -3.495 0.515 0.000) 3.533 2.199 ( 1.340 -0.525 -0.000) 1.439 3.081 ( -2.493 1.072 0.000) 2.714 3.278 ( -0.649 -5.009 0.000) 5.051 3.425 ( -3.564 -1.056 0.000) 3.718 4.341 ( 1.536 -0.139 -0.000) 1.542 4.539 ( -2.786 3.716 -0.000) 4.645 4.586 ( -1.105 2.493 -0.000) 2.727 14.686 ( 11.140 -5.035 -0.000) 12.225 14.754 ( 10.442 -5.249 -0.000) 11.687 14.855 ( 9.937 -6.719 -0.000) 11.995 17.950 ( 13.645 -6.644 -0.000) 15.177 18.589 ( 26.822 -33.477 0.000) 42.896 18.909 ( 3.608 -4.875 0.000) 6.065 18.998 ( 12.422 -8.154 -0.000) 14.859 19.234 ( 9.788 0.884 -0.000) 9.828 21.051 ( -16.208 35.591 -0.000) 39.108 22.495 ( -6.257 -0.890 0.000) 6.320 23.611 ( 12.234 -2.359 -0.000) 12.460 23.776 ( 0.157 -9.427 0.000) 9.428 27.499 ( -15.161 -40.521 0.000) 43.264 29.025 ( 45.906 32.705 -0.000) 56.364 32.885 ( 4.872 8.294 -0.000) 9.619 33.548 ( -1.364 -1.055 0.000) 1.724 36.217 ( -14.151 -10.987 0.000) 17.915 40.048 ( -4.291 3.084 0.000) 5.284 ======================= Grid point 155 (41/47) ======================= q-point: ( 0.50 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.640 ( 0.000 -0.057 7.939) 7.939 1.669 ( 0.000 2.549 5.521) 6.081 1.949 ( -0.000 -1.965 -0.644) 2.068 1.962 ( -0.000 -1.044 -0.183) 1.060 2.031 ( -0.000 0.892 -3.039) 3.167 2.287 ( 0.000 -3.150 4.951) 5.868 3.024 ( -0.000 0.249 -2.769) 2.781 3.098 ( -0.000 3.371 -4.399) 5.542 3.213 ( 0.000 7.171 -5.486) 9.029 4.361 ( 0.000 1.686 1.685) 2.384 4.604 ( -0.000 -4.445 -0.384) 4.462 4.633 ( -0.000 -2.178 -0.022) 2.178 14.896 ( 0.000 0.194 9.827) 9.829 14.922 ( 0.000 1.079 8.355) 8.424 14.962 ( 0.000 2.748 7.427) 7.920 18.158 ( 0.000 3.686 11.556) 12.129 18.377 ( 0.000 22.088 12.621) 25.439 19.019 ( 0.000 -1.765 8.264) 8.451 19.118 ( 0.000 6.660 11.435) 13.233 19.543 ( 0.000 -4.766 8.597) 9.830 21.723 ( -0.000 -38.626 -6.211) 39.122 22.302 ( -0.000 0.082 -6.939) 6.940 23.426 ( 0.000 17.988 -0.943) 18.012 23.909 ( 0.000 -1.303 11.101) 11.178 26.402 ( 0.000 28.532 -8.836) 29.869 31.092 ( -0.000 -51.734 44.653) 68.339 33.323 ( 0.000 -5.751 13.555) 14.724 33.464 ( -0.000 1.815 -2.063) 2.748 35.151 ( -0.000 31.757 -32.422) 45.384 40.005 ( -0.000 -1.354 -3.340) 3.604 ======================= Grid point 156 (42/47) ======================= q-point: ( 0.60 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.674 ( 4.864 0.740 1.908) 5.277 1.777 ( -2.695 1.609 6.338) 7.073 1.917 ( -0.062 -0.860 -1.896) 2.082 1.969 ( -1.147 -0.828 -0.145) 1.422 2.012 ( -0.206 0.679 -0.736) 1.022 2.240 ( 2.751 -5.334 0.238) 6.006 3.038 ( -3.731 0.604 -1.857) 4.212 3.056 ( -2.887 0.482 -4.472) 5.345 3.312 ( -0.107 11.050 0.160) 11.052 4.415 ( -0.861 2.922 1.810) 3.544 4.533 ( 0.940 -5.491 -0.471) 5.591 4.587 ( 2.227 -3.106 -0.265) 3.832 14.979 ( 2.000 -0.080 4.647) 5.060 14.992 ( 1.431 0.130 4.817) 5.027 15.049 ( -0.999 1.374 2.028) 2.646 18.272 ( 4.083 3.194 5.316) 7.425 18.843 ( -11.527 23.842 5.980) 27.149 19.064 ( -0.095 -3.019 4.129) 5.116 19.363 ( -0.026 15.616 10.820) 18.999 19.513 ( 3.016 -8.523 2.634) 9.416 21.077 ( 16.695 -41.561 -7.530) 45.417 22.265 ( -5.602 -0.500 -3.671) 6.716 23.609 ( -0.469 12.725 0.380) 12.739 23.978 ( -0.404 -2.980 4.169) 5.140 26.778 ( -11.842 35.209 -4.248) 37.389 30.640 ( 18.726 -58.416 15.440) 63.257 33.353 ( 16.057 1.525 1.914) 16.243 33.534 ( -0.528 -2.241 16.308) 16.470 35.302 ( -21.738 27.140 -22.500) 41.417 39.962 ( 0.145 -1.003 -1.401) 1.729 ======================= Grid point 157 (43/47) ======================= q-point: (-0.30 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.614 ( 7.323 -0.155 -0.000) 7.325 1.829 ( 3.168 -3.488 0.000) 4.711 1.919 ( -4.190 1.914 0.000) 4.607 1.951 ( 1.147 -0.735 -0.000) 1.362 2.040 ( -2.523 0.657 0.000) 2.607 2.169 ( 1.264 -1.277 0.000) 1.796 3.028 ( -0.867 0.267 0.000) 0.907 3.141 ( -9.896 0.373 0.000) 9.903 3.415 ( 1.246 6.443 -0.000) 6.562 4.458 ( 1.805 -3.988 0.000) 4.378 4.480 ( -1.467 3.534 -0.000) 3.826 4.516 ( 2.744 -2.872 0.000) 3.972 14.951 ( 5.057 -1.648 -0.000) 5.319 14.989 ( 3.538 -1.458 -0.000) 3.826 15.062 ( 1.197 -0.667 -0.000) 1.370 18.259 ( 7.253 0.654 -0.000) 7.282 19.042 ( 0.436 -3.488 0.000) 3.515 19.194 ( -5.371 10.736 -0.000) 12.005 19.356 ( 5.587 -11.319 0.000) 12.623 19.811 ( -12.220 34.371 -0.000) 36.478 20.248 ( 29.302 -41.606 0.000) 50.889 22.326 ( -8.522 -0.472 0.000) 8.535 23.726 ( 2.178 7.346 -0.000) 7.663 23.945 ( 0.524 -5.148 0.000) 5.175 27.305 ( -18.598 25.280 -0.000) 31.384 29.857 ( 29.554 -38.196 0.000) 48.294 33.154 ( 20.490 0.964 -0.000) 20.512 33.599 ( 0.816 -3.337 0.000) 3.436 35.710 ( -26.925 13.916 0.000) 30.309 39.952 ( -0.719 0.143 0.000) 0.733 ======================= Grid point 166 (44/47) ======================= q-point: (-0.40 -0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.724 ( 0.000 2.083 0.000) 2.083 1.725 ( 0.000 2.104 0.000) 2.104 1.952 ( -0.000 -2.619 0.000) 2.619 1.967 ( -0.000 -0.567 0.000) 0.567 1.998 ( 0.000 0.585 0.000) 0.585 2.343 ( -0.000 -7.744 0.000) 7.744 2.989 ( 0.000 0.707 0.000) 0.707 3.013 ( 0.000 0.357 0.000) 0.357 3.167 ( 0.000 12.604 0.000) 12.604 4.387 ( 0.000 2.430 0.000) 2.430 4.600 ( -0.000 -4.973 0.000) 4.973 4.633 ( -0.000 -2.405 0.000) 2.405 15.021 ( 0.000 0.396 0.000) 0.396 15.031 ( 0.000 0.028 -0.000) 0.028 15.032 ( 0.000 1.200 0.000) 1.200 18.293 ( 0.000 3.311 0.000) 3.311 18.520 ( 0.000 21.761 0.000) 21.761 19.132 ( -0.000 -3.534 0.000) 3.534 19.274 ( 0.000 8.943 0.000) 8.943 19.642 ( -0.000 -6.866 0.000) 6.866 21.642 ( -0.000 -39.426 0.000) 39.426 22.208 ( -0.000 -0.818 0.000) 0.818 23.414 ( 0.000 17.655 0.000) 17.655 24.042 ( -0.000 -2.368 0.000) 2.368 26.296 ( 0.000 29.230 0.000) 29.230 31.625 ( -0.000 -70.306 -0.000) 70.306 33.440 ( 0.000 2.288 0.000) 2.288 33.692 ( -0.000 -2.719 0.000) 2.719 34.555 ( 0.000 45.195 0.000) 45.195 39.966 ( -0.000 -0.962 0.000) 0.962 ======================= Grid point 262 (45/47) ======================= q-point: ( 0.60 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.627 ( 0.000 -0.935 9.829) 9.873 1.744 ( -0.000 3.688 4.032) 5.465 1.927 ( -0.000 0.144 -1.923) 1.928 1.945 ( 0.000 -0.297 0.902) 0.950 2.045 ( 0.000 0.236 -3.140) 3.149 2.205 ( 0.000 -3.413 -0.484) 3.448 3.029 ( -0.000 0.138 -1.791) 1.796 3.137 ( 0.000 0.740 -8.695) 8.726 3.410 ( 0.000 6.623 1.280) 6.745 4.410 ( 0.000 1.977 3.396) 3.930 4.496 ( 0.000 -3.054 -1.170) 3.270 4.565 ( -0.000 -3.541 -0.644) 3.599 14.916 ( -0.000 1.327 8.177) 8.284 14.954 ( 0.000 1.550 6.362) 6.548 15.025 ( -0.000 2.435 4.384) 5.015 18.241 ( 0.000 2.591 10.346) 10.665 18.986 ( -0.000 24.086 8.112) 25.415 18.994 ( 0.000 0.262 3.813) 3.822 19.396 ( -0.000 -7.594 3.639) 8.421 19.422 ( -0.000 24.047 20.668) 31.709 20.746 ( 0.000 -43.699 -9.667) 44.755 22.310 ( 0.000 0.649 -8.520) 8.545 23.764 ( -0.000 11.022 -0.742) 11.047 23.854 ( -0.000 -3.758 7.983) 8.824 27.199 ( -0.000 32.518 -9.766) 33.953 29.901 ( -0.000 -40.539 26.586) 48.479 33.215 ( 0.000 -3.805 22.446) 22.766 33.523 ( -0.000 3.110 -0.804) 3.213 35.714 ( -0.000 13.566 -26.885) 30.114 39.970 ( -0.000 -1.399 -2.266) 2.663 ======================= Grid point 263 (46/47) ======================= q-point: (-0.30 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.690 ( 4.816 -0.000 4.816) 6.810 1.784 ( 3.587 0.000 3.587) 5.073 1.919 ( -3.709 0.000 -3.709) 5.246 1.959 ( -0.475 0.000 -0.475) 0.672 2.020 ( -0.630 0.000 -0.630) 0.890 2.168 ( 0.482 -0.000 0.482) 0.682 3.046 ( -2.677 -0.000 -2.677) 3.786 3.061 ( -3.879 0.000 -3.879) 5.485 3.464 ( 0.915 -0.000 0.915) 1.294 4.441 ( 0.588 0.000 0.588) 0.832 4.496 ( 1.190 -0.000 1.190) 1.683 4.513 ( -0.314 0.000 -0.314) 0.444 14.979 ( 3.690 0.000 3.690) 5.218 14.994 ( 3.209 0.000 3.209) 4.539 15.067 ( 0.342 0.000 0.342) 0.483 18.318 ( 5.135 0.000 5.135) 7.262 19.013 ( 2.149 0.000 2.149) 3.039 19.261 ( 0.895 -0.000 0.895) 1.265 19.282 ( -0.375 0.000 -0.375) 0.530 19.884 ( 19.310 0.000 19.310) 27.308 20.251 ( -11.031 -0.000 -11.031) 15.600 22.257 ( -5.084 0.000 -5.084) 7.189 23.801 ( 5.737 -0.000 5.737) 8.113 23.902 ( -2.912 0.000 -2.912) 4.118 27.357 ( -7.028 0.000 -7.028) 9.939 29.785 ( 12.547 -0.000 12.547) 17.744 33.385 ( 12.473 0.000 12.473) 17.639 33.493 ( 5.687 -0.000 5.687) 8.042 35.630 ( -19.392 0.000 -19.392) 27.425 39.948 ( -0.630 0.000 -0.630) 0.891 ======================= Grid point 274 (47/47) ======================= q-point: (-0.30 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.778 ( 0.000 1.772 0.000) 1.772 1.789 ( 0.000 3.446 0.000) 3.446 1.875 ( -0.000 -3.767 -0.000) 3.767 1.958 ( -0.000 -0.214 0.000) 0.214 2.008 ( 0.000 0.225 0.000) 0.225 2.197 ( -0.000 -3.890 0.000) 3.890 3.007 ( 0.000 0.728 0.000) 0.728 3.017 ( -0.000 -0.099 0.000) 0.099 3.429 ( 0.000 7.615 0.000) 7.615 4.463 ( 0.000 3.958 0.000) 3.958 4.474 ( -0.000 -4.292 -0.000) 4.292 4.557 ( -0.000 -3.937 0.000) 3.937 15.030 ( 0.000 0.276 0.000) 0.276 15.032 ( 0.000 0.034 -0.000) 0.034 15.058 ( 0.000 0.745 0.000) 0.745 18.369 ( 0.000 2.341 0.000) 2.341 19.053 ( -0.000 -2.411 0.000) 2.411 19.072 ( 0.000 20.467 0.000) 20.467 19.423 ( -0.000 -11.818 0.000) 11.818 19.697 ( 0.000 31.015 0.000) 31.015 20.631 ( -0.000 -45.439 0.000) 45.439 22.190 ( -0.000 -0.509 0.000) 0.509 23.754 ( 0.000 11.433 0.000) 11.433 23.950 ( -0.000 -5.887 0.000) 5.887 27.082 ( 0.000 29.660 0.000) 29.660 30.203 ( -0.000 -43.483 0.000) 43.483 33.513 ( 0.000 3.905 0.000) 3.905 33.609 ( -0.000 -4.171 0.000) 4.171 35.279 ( 0.000 16.337 0.000) 16.337 39.945 ( -0.000 -0.643 0.000) 0.643 =================== 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 3/30000 10.0 972.846 972.846 972.846 -0.000 -0.000 0.000 3/30000 20.0 185.871 185.871 185.871 -0.000 -0.000 0.000 3/30000 30.0 83.083 83.083 83.083 -0.000 -0.000 0.000 3/30000 40.0 51.802 51.802 51.802 -0.000 -0.000 0.000 3/30000 50.0 37.667 37.667 37.667 -0.000 -0.000 0.000 3/30000 60.0 29.731 29.731 29.731 -0.000 -0.000 0.000 3/30000 70.0 24.647 24.647 24.647 -0.000 -0.000 0.000 3/30000 80.0 21.092 21.092 21.092 -0.000 -0.000 0.000 3/30000 90.0 18.444 18.444 18.444 -0.000 -0.000 0.000 3/30000 100.0 16.376 16.376 16.376 -0.000 -0.000 0.000 3/30000 110.0 14.698 14.698 14.698 -0.000 -0.000 0.000 3/30000 120.0 13.297 13.297 13.297 -0.000 -0.000 0.000 3/30000 130.0 12.104 12.104 12.104 -0.000 -0.000 0.000 3/30000 140.0 11.072 11.072 11.072 -0.000 -0.000 0.000 3/30000 150.0 10.170 10.170 10.170 -0.000 -0.000 0.000 3/30000 160.0 9.378 9.378 9.378 -0.000 -0.000 0.000 3/30000 170.0 8.678 8.678 8.678 -0.000 -0.000 0.000 3/30000 180.0 8.057 8.057 8.057 -0.000 -0.000 0.000 3/30000 190.0 7.505 7.505 7.505 -0.000 -0.000 0.000 3/30000 200.0 7.013 7.013 7.013 -0.000 -0.000 0.000 3/30000 210.0 6.573 6.573 6.573 -0.000 -0.000 0.000 3/30000 220.0 6.178 6.178 6.178 -0.000 -0.000 0.000 3/30000 230.0 5.823 5.823 5.823 -0.000 -0.000 0.000 3/30000 240.0 5.502 5.502 5.502 -0.000 -0.000 0.000 3/30000 250.0 5.212 5.212 5.212 -0.000 -0.000 0.000 3/30000 260.0 4.949 4.949 4.949 -0.000 -0.000 0.000 3/30000 270.0 4.710 4.710 4.710 -0.000 -0.000 0.000 3/30000 280.0 4.491 4.491 4.491 -0.000 -0.000 0.000 3/30000 290.0 4.291 4.291 4.291 -0.000 -0.000 0.000 3/30000 300.0 4.107 4.107 4.107 -0.000 -0.000 0.000 3/30000 310.0 3.938 3.938 3.938 -0.000 -0.000 0.000 3/30000 320.0 3.782 3.782 3.782 -0.000 -0.000 0.000 3/30000 330.0 3.638 3.638 3.638 -0.000 -0.000 0.000 3/30000 340.0 3.504 3.504 3.504 -0.000 -0.000 0.000 3/30000 350.0 3.379 3.379 3.379 -0.000 -0.000 0.000 3/30000 360.0 3.263 3.263 3.263 -0.000 -0.000 0.000 3/30000 370.0 3.155 3.155 3.155 -0.000 -0.000 0.000 3/30000 380.0 3.054 3.054 3.054 -0.000 -0.000 0.000 3/30000 390.0 2.959 2.959 2.959 -0.000 -0.000 0.000 3/30000 400.0 2.870 2.870 2.870 -0.000 -0.000 0.000 3/30000 410.0 2.786 2.786 2.786 -0.000 -0.000 0.000 3/30000 420.0 2.707 2.707 2.707 -0.000 -0.000 0.000 3/30000 430.0 2.632 2.632 2.632 -0.000 -0.000 0.000 3/30000 440.0 2.562 2.562 2.562 -0.000 -0.000 0.000 3/30000 450.0 2.495 2.495 2.495 -0.000 -0.000 0.000 3/30000 460.0 2.432 2.432 2.432 -0.000 -0.000 0.000 3/30000 470.0 2.372 2.372 2.372 -0.000 -0.000 0.000 3/30000 480.0 2.315 2.315 2.315 -0.000 -0.000 0.000 3/30000 490.0 2.260 2.260 2.260 -0.000 -0.000 0.000 3/30000 500.0 2.209 2.209 2.209 -0.000 -0.000 0.000 3/30000 510.0 2.159 2.159 2.159 -0.000 -0.000 0.000 3/30000 520.0 2.112 2.112 2.112 -0.000 -0.000 0.000 3/30000 530.0 2.067 2.067 2.067 -0.000 -0.000 0.000 3/30000 540.0 2.024 2.024 2.024 -0.000 -0.000 0.000 3/30000 550.0 1.982 1.982 1.982 -0.000 -0.000 0.000 3/30000 560.0 1.943 1.943 1.943 -0.000 -0.000 0.000 3/30000 570.0 1.905 1.905 1.905 -0.000 -0.000 0.000 3/30000 580.0 1.868 1.868 1.868 -0.000 -0.000 0.000 3/30000 590.0 1.833 1.833 1.833 -0.000 -0.000 0.000 3/30000 600.0 1.799 1.799 1.799 -0.000 -0.000 0.000 3/30000 610.0 1.767 1.767 1.767 -0.000 -0.000 0.000 3/30000 620.0 1.735 1.735 1.735 -0.000 -0.000 0.000 3/30000 630.0 1.705 1.705 1.705 -0.000 -0.000 0.000 3/30000 640.0 1.676 1.676 1.676 -0.000 -0.000 0.000 3/30000 650.0 1.648 1.648 1.648 -0.000 -0.000 0.000 3/30000 660.0 1.621 1.621 1.621 -0.000 -0.000 0.000 3/30000 670.0 1.595 1.595 1.595 -0.000 -0.000 0.000 3/30000 680.0 1.569 1.569 1.569 -0.000 -0.000 0.000 3/30000 690.0 1.544 1.544 1.544 -0.000 -0.000 0.000 3/30000 700.0 1.521 1.521 1.521 -0.000 -0.000 0.000 3/30000 710.0 1.498 1.498 1.498 -0.000 -0.000 0.000 3/30000 720.0 1.475 1.475 1.475 -0.000 -0.000 0.000 3/30000 730.0 1.454 1.454 1.454 -0.000 -0.000 0.000 3/30000 740.0 1.432 1.432 1.432 -0.000 -0.000 0.000 3/30000 750.0 1.412 1.412 1.412 -0.000 -0.000 0.000 3/30000 760.0 1.392 1.392 1.392 -0.000 -0.000 0.000 3/30000 770.0 1.373 1.373 1.373 -0.000 -0.000 0.000 3/30000 780.0 1.354 1.354 1.354 -0.000 -0.000 0.000 3/30000 790.0 1.336 1.336 1.336 -0.000 -0.000 0.000 3/30000 800.0 1.318 1.318 1.318 -0.000 -0.000 0.000 3/30000 810.0 1.301 1.301 1.301 -0.000 -0.000 0.000 3/30000 820.0 1.284 1.284 1.284 -0.000 -0.000 0.000 3/30000 830.0 1.268 1.268 1.268 -0.000 -0.000 0.000 3/30000 840.0 1.252 1.252 1.252 -0.000 -0.000 0.000 3/30000 850.0 1.236 1.236 1.236 -0.000 -0.000 0.000 3/30000 860.0 1.221 1.221 1.221 -0.000 -0.000 0.000 3/30000 870.0 1.206 1.206 1.206 -0.000 -0.000 0.000 3/30000 880.0 1.192 1.192 1.192 -0.000 -0.000 0.000 3/30000 890.0 1.178 1.178 1.178 -0.000 -0.000 0.000 3/30000 900.0 1.164 1.164 1.164 -0.000 -0.000 0.000 3/30000 910.0 1.151 1.151 1.151 -0.000 -0.000 0.000 3/30000 920.0 1.138 1.138 1.138 -0.000 -0.000 0.000 3/30000 930.0 1.125 1.125 1.125 -0.000 -0.000 0.000 3/30000 940.0 1.112 1.112 1.112 -0.000 -0.000 0.000 3/30000 950.0 1.100 1.100 1.100 -0.000 -0.000 0.000 3/30000 960.0 1.088 1.088 1.088 -0.000 -0.000 0.000 3/30000 970.0 1.077 1.077 1.077 -0.000 -0.000 0.000 3/30000 980.0 1.065 1.065 1.065 -0.000 -0.000 0.000 3/30000 990.0 1.054 1.054 1.054 -0.000 -0.000 0.000 3/30000 1000.0 1.043 1.043 1.043 -0.000 -0.000 0.000 3/30000 Thermal conductivity related properties were written into "kappa-m101010.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:53:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|