----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 01:48:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Im-3m (229) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.288356805000000 4.288356805000000 4.288356805000000 b 4.288356805000000 -4.288356805000000 4.288356805000000 c 4.288356805000000 4.288356805000000 -4.288356805000000 Atomic positions (fractional): *1 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 2 O 0.75000000000000 0.50000000000000 0.25000000000000 15.999 3 O 0.25000000000000 0.50000000000000 0.75000000000000 15.999 4 O 0.50000000000000 0.25000000000000 0.75000000000000 15.999 5 O 0.50000000000000 0.75000000000000 0.25000000000000 15.999 6 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 *7 O 0.27216715173321 0.27216715173321 0.00000000000000 15.999 8 O 0.27216715173321 0.00000000000000 0.27216715173321 15.999 9 O 0.72783284826679 0.72783284826679 0.00000000000000 15.999 10 O 0.00000000000000 0.72783284826679 0.72783284826679 15.999 11 O 0.00000000000000 0.27216715173321 0.27216715173321 15.999 12 O 0.72783284826679 0.00000000000000 0.72783284826679 15.999 *13 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 14 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 15 K 0.50000000000000 0.00000000000000 0.00000000000000 39.098 16 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 *17 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 *18 U 0.50000000000000 0.00000000000000 0.50000000000000 238.029 19 U 0.00000000000000 0.50000000000000 0.50000000000000 238.029 20 U 0.50000000000000 0.50000000000000 0.00000000000000 238.029 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.576713610000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.576713610000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.576713610000001 Atomic positions (fractional): *1 O 0.50000000000000 0.00000000000000 0.75000000000000 15.999 > 1 2 O 0.00000000000000 0.25000000000000 0.50000000000000 15.999 > 2 3 O 0.50000000000000 0.25000000000000 0.00000000000000 15.999 > 3 4 O 0.25000000000000 0.50000000000000 0.00000000000000 15.999 > 4 5 O 0.25000000000000 0.00000000000000 0.50000000000000 15.999 > 5 6 O 0.00000000000000 0.50000000000000 0.75000000000000 15.999 > 6 *7 O 0.00000000000000 0.00000000000000 0.27216715173321 15.999 > 7 8 O 0.00000000000000 0.27216715173321 0.00000000000000 15.999 > 8 9 O 0.00000000000000 0.00000000000000 0.72783284826679 15.999 > 9 10 O 0.72783284826679 0.00000000000000 0.00000000000000 15.999 > 10 11 O 0.27216715173321 0.00000000000000 0.00000000000000 15.999 > 11 12 O 0.00000000000000 0.72783284826679 0.00000000000000 15.999 > 12 13 O 0.00000000000000 0.50000000000000 0.25000000000000 15.999 > 1 14 O 0.50000000000000 0.75000000000000 0.00000000000000 15.999 > 2 15 O 0.00000000000000 0.75000000000000 0.50000000000000 15.999 > 3 16 O 0.75000000000000 0.00000000000000 0.50000000000000 15.999 > 4 17 O 0.75000000000000 0.50000000000000 0.00000000000000 15.999 > 5 18 O 0.50000000000000 0.00000000000000 0.25000000000000 15.999 > 6 19 O 0.50000000000000 0.50000000000000 0.77216715173321 15.999 > 7 20 O 0.50000000000000 0.77216715173321 0.50000000000000 15.999 > 8 21 O 0.50000000000000 0.50000000000000 0.22783284826679 15.999 > 9 22 O 0.22783284826679 0.50000000000000 0.50000000000000 15.999 > 10 23 O 0.77216715173321 0.50000000000000 0.50000000000000 15.999 > 11 24 O 0.50000000000000 0.22783284826679 0.50000000000000 15.999 > 12 *25 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 > 13 26 K 0.25000000000000 0.25000000000000 0.75000000000000 39.098 > 14 27 K 0.25000000000000 0.75000000000000 0.75000000000000 39.098 > 15 28 K 0.75000000000000 0.25000000000000 0.75000000000000 39.098 > 16 29 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 > 13 30 K 0.75000000000000 0.75000000000000 0.25000000000000 39.098 > 14 31 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 > 15 32 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 > 16 *33 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 17 34 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 > 17 *35 U 0.00000000000000 0.50000000000000 0.00000000000000 238.029 > 18 36 U 0.50000000000000 0.00000000000000 0.00000000000000 238.029 > 19 37 U 0.00000000000000 0.00000000000000 0.50000000000000 238.029 > 20 38 U 0.50000000000000 0.00000000000000 0.50000000000000 238.029 > 18 39 U 0.00000000000000 0.50000000000000 0.50000000000000 238.029 > 19 40 U 0.50000000000000 0.50000000000000 0.00000000000000 238.029 > 20 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.576713610000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.576713610000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.576713610000001 Atomic positions (fractional): *1 O 0.50000000000000 0.00000000000000 0.75000000000000 15.999 > 1 2 O 0.00000000000000 0.25000000000000 0.50000000000000 15.999 > 2 3 O 0.50000000000000 0.25000000000000 0.00000000000000 15.999 > 3 4 O 0.25000000000000 0.50000000000000 0.00000000000000 15.999 > 4 5 O 0.25000000000000 0.00000000000000 0.50000000000000 15.999 > 5 6 O 0.00000000000000 0.50000000000000 0.75000000000000 15.999 > 6 *7 O 0.00000000000000 0.00000000000000 0.27216715173321 15.999 > 7 8 O 0.00000000000000 0.27216715173321 0.00000000000000 15.999 > 8 9 O 0.00000000000000 0.00000000000000 0.72783284826679 15.999 > 9 10 O 0.72783284826679 0.00000000000000 0.00000000000000 15.999 > 10 11 O 0.27216715173321 0.00000000000000 0.00000000000000 15.999 > 11 12 O 0.00000000000000 0.72783284826679 0.00000000000000 15.999 > 12 13 O 0.00000000000000 0.50000000000000 0.25000000000000 15.999 > 1 14 O 0.50000000000000 0.75000000000000 0.00000000000000 15.999 > 2 15 O 0.00000000000000 0.75000000000000 0.50000000000000 15.999 > 3 16 O 0.75000000000000 0.00000000000000 0.50000000000000 15.999 > 4 17 O 0.75000000000000 0.50000000000000 0.00000000000000 15.999 > 5 18 O 0.50000000000000 0.00000000000000 0.25000000000000 15.999 > 6 19 O 0.50000000000000 0.50000000000000 0.77216715173321 15.999 > 7 20 O 0.50000000000000 0.77216715173321 0.50000000000000 15.999 > 8 21 O 0.50000000000000 0.50000000000000 0.22783284826679 15.999 > 9 22 O 0.22783284826679 0.50000000000000 0.50000000000000 15.999 > 10 23 O 0.77216715173321 0.50000000000000 0.50000000000000 15.999 > 11 24 O 0.50000000000000 0.22783284826679 0.50000000000000 15.999 > 12 *25 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 > 13 26 K 0.25000000000000 0.25000000000000 0.75000000000000 39.098 > 14 27 K 0.25000000000000 0.75000000000000 0.75000000000000 39.098 > 15 28 K 0.75000000000000 0.25000000000000 0.75000000000000 39.098 > 16 29 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 > 13 30 K 0.75000000000000 0.75000000000000 0.25000000000000 39.098 > 14 31 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 > 15 32 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 > 16 *33 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 17 34 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 > 17 *35 U 0.00000000000000 0.50000000000000 0.00000000000000 238.029 > 18 36 U 0.50000000000000 0.00000000000000 0.00000000000000 238.029 > 19 37 U 0.00000000000000 0.00000000000000 0.50000000000000 238.029 > 20 38 U 0.50000000000000 0.00000000000000 0.50000000000000 238.029 > 18 39 U 0.00000000000000 0.50000000000000 0.50000000000000 238.029 > 19 40 U 0.50000000000000 0.50000000000000 0.00000000000000 238.029 > 20 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.4932290 0.0000000 0.0000000 0.0000000 4.4932290 0.0000000 0.0000000 0.0000000 4.4932290 -------------------------- Born effective charges -------------------------- 1 O -0.8278715 0.0000000 0.0000000 0.0000000 -0.8278715 0.0000000 0.0000000 0.0000000 -6.2448682 2 O -0.8278715 0.0000000 0.0000000 0.0000000 -6.2448682 0.0000000 0.0000000 0.0000000 -0.8278715 3 O -0.8278715 0.0000000 0.0000000 0.0000000 -6.2448682 0.0000000 0.0000000 0.0000000 -0.8278715 4 O -6.2448682 0.0000000 0.0000000 0.0000000 -0.8278715 0.0000000 0.0000000 0.0000000 -0.8278715 5 O -6.2448682 0.0000000 0.0000000 0.0000000 -0.8278715 0.0000000 0.0000000 0.0000000 -0.8278715 6 O -0.8278715 0.0000000 0.0000000 0.0000000 -0.8278715 0.0000000 0.0000000 0.0000000 -6.2448682 7 O -1.1240840 0.0000000 0.0000000 0.0000000 -1.1240840 0.0000000 0.0000000 0.0000000 -3.6426341 8 O -1.1240840 0.0000000 0.0000000 0.0000000 -3.6426341 0.0000000 0.0000000 0.0000000 -1.1240840 9 O -1.1240840 0.0000000 0.0000000 0.0000000 -1.1240840 0.0000000 0.0000000 0.0000000 -3.6426341 10 O -3.6426341 0.0000000 0.0000000 0.0000000 -1.1240840 0.0000000 0.0000000 0.0000000 -1.1240840 11 O -3.6426341 0.0000000 0.0000000 0.0000000 -1.1240840 0.0000000 0.0000000 0.0000000 -1.1240840 12 O -1.1240840 0.0000000 0.0000000 0.0000000 -3.6426341 0.0000000 0.0000000 0.0000000 -1.1240840 13 K 1.1986367 -0.1587693 -0.1587693 -0.1587693 1.1986367 -0.1587693 -0.1587693 -0.1587693 1.1986367 14 K 1.1986367 -0.1587693 0.1587693 -0.1587693 1.1986367 0.1587693 0.1587693 0.1587693 1.1986367 15 K 1.1986367 0.1587693 0.1587693 0.1587693 1.1986367 -0.1587693 0.1587693 -0.1587693 1.1986367 16 K 1.1986367 0.1587693 -0.1587693 0.1587693 1.1986367 0.1587693 -0.1587693 0.1587693 1.1986367 17 Ca 3.2363304 0.0000000 0.0000000 0.0000000 3.2363304 0.0000000 0.0000000 0.0000000 3.2363304 18 U 7.1246210 0.0000000 0.0000000 0.0000000 5.3027074 0.0000000 0.0000000 0.0000000 7.1246210 19 U 5.3027074 0.0000000 0.0000000 0.0000000 7.1246210 0.0000000 0.0000000 0.0000000 7.1246210 20 U 7.1246210 0.0000000 0.0000000 0.0000000 7.1246210 0.0000000 0.0000000 0.0000000 5.3027074 ---------------------------------------------------------------------------- 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: 4335/4335 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 127 Number of blocks in projector: 127 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: 93 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 34 Use standard eigh solver. Tree of FC basis block matrices: - (127, 118), data: False |-- (34, 33), data: True |-- (93, 85), data: True ----- Solver_atoms: 1 -- 40 / 40 Time (Solver_compr_matrix_reshape): 0.000 Solver_block: 80 / 80 - Time: 0.025 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.027 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 120/120 Permutation basis: 4335/4335 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 127 Number of blocks in projector: 127 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: 93 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 34 Use standard eigh solver. Tree of FC basis block matrices: - (127, 118), data: False |-- (34, 33), data: True |-- (93, 85), 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 2026-01-08 01:48:20]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 01:48:21]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Im-3m (229) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.288356805000000 4.288356805000000 4.288356805000000 b 4.288356805000000 -4.288356805000000 4.288356805000000 c 4.288356805000000 4.288356805000000 -4.288356805000000 Atomic positions (fractional): 1 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 2 O 0.75000000000000 0.50000000000000 0.25000000000000 15.999 3 O 0.25000000000000 0.50000000000000 0.75000000000000 15.999 4 O 0.50000000000000 0.25000000000000 0.75000000000000 15.999 5 O 0.50000000000000 0.75000000000000 0.25000000000000 15.999 6 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 7 O 0.27216715173321 0.27216715173321 0.00000000000000 15.999 8 O 0.27216715173321 0.00000000000000 0.27216715173321 15.999 9 O 0.72783284826679 0.72783284826679 0.00000000000000 15.999 10 O 0.00000000000000 0.72783284826679 0.72783284826679 15.999 11 O 0.00000000000000 0.27216715173321 0.27216715173321 15.999 12 O 0.72783284826679 0.00000000000000 0.72783284826679 15.999 13 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 14 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 15 K 0.50000000000000 0.00000000000000 0.00000000000000 39.098 16 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 17 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 18 U 0.50000000000000 0.00000000000000 0.50000000000000 238.029 19 U 0.00000000000000 0.50000000000000 0.50000000000000 238.029 20 U 0.50000000000000 0.50000000000000 0.00000000000000 238.029 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.576713610000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.576713610000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.576713610000001 Atomic positions (fractional): 1 O 0.50000000000000 0.00000000000000 0.75000000000000 15.999 > 1 2 O 0.00000000000000 0.25000000000000 0.50000000000000 15.999 > 2 3 O 0.50000000000000 0.25000000000000 0.00000000000000 15.999 > 3 4 O 0.25000000000000 0.50000000000000 0.00000000000000 15.999 > 4 5 O 0.25000000000000 0.00000000000000 0.50000000000000 15.999 > 5 6 O 0.00000000000000 0.50000000000000 0.75000000000000 15.999 > 6 7 O 0.00000000000000 0.00000000000000 0.27216715173321 15.999 > 7 8 O 0.00000000000000 0.27216715173321 0.00000000000000 15.999 > 8 9 O 0.00000000000000 0.00000000000000 0.72783284826679 15.999 > 9 10 O 0.72783284826679 0.00000000000000 0.00000000000000 15.999 > 10 11 O 0.27216715173321 0.00000000000000 0.00000000000000 15.999 > 11 12 O 0.00000000000000 0.72783284826679 0.00000000000000 15.999 > 12 13 O 0.00000000000000 0.50000000000000 0.25000000000000 15.999 > 1 14 O 0.50000000000000 0.75000000000000 0.00000000000000 15.999 > 2 15 O 0.00000000000000 0.75000000000000 0.50000000000000 15.999 > 3 16 O 0.75000000000000 0.00000000000000 0.50000000000000 15.999 > 4 17 O 0.75000000000000 0.50000000000000 0.00000000000000 15.999 > 5 18 O 0.50000000000000 0.00000000000000 0.25000000000000 15.999 > 6 19 O 0.50000000000000 0.50000000000000 0.77216715173321 15.999 > 7 20 O 0.50000000000000 0.77216715173321 0.50000000000000 15.999 > 8 21 O 0.50000000000000 0.50000000000000 0.22783284826679 15.999 > 9 22 O 0.22783284826679 0.50000000000000 0.50000000000000 15.999 > 10 23 O 0.77216715173321 0.50000000000000 0.50000000000000 15.999 > 11 24 O 0.50000000000000 0.22783284826679 0.50000000000000 15.999 > 12 25 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 > 25 26 K 0.25000000000000 0.25000000000000 0.75000000000000 39.098 > 26 27 K 0.25000000000000 0.75000000000000 0.75000000000000 39.098 > 27 28 K 0.75000000000000 0.25000000000000 0.75000000000000 39.098 > 28 29 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 > 25 30 K 0.75000000000000 0.75000000000000 0.25000000000000 39.098 > 26 31 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 > 27 32 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 > 28 33 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 33 34 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 > 33 35 U 0.00000000000000 0.50000000000000 0.00000000000000 238.029 > 35 36 U 0.50000000000000 0.00000000000000 0.00000000000000 238.029 > 36 37 U 0.00000000000000 0.00000000000000 0.50000000000000 238.029 > 37 38 U 0.50000000000000 0.00000000000000 0.50000000000000 238.029 > 35 39 U 0.00000000000000 0.50000000000000 0.50000000000000 238.029 > 36 40 U 0.50000000000000 0.50000000000000 0.00000000000000 238.029 > 37 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.4932290 0.0000000 0.0000000 0.0000000 4.4932290 0.0000000 0.0000000 0.0000000 4.4932290 -------------------------- Born effective charges -------------------------- 1 O -0.8278715 0.0000000 0.0000000 0.0000000 -0.8278715 0.0000000 0.0000000 0.0000000 -6.2448682 2 O -0.8278715 0.0000000 0.0000000 0.0000000 -6.2448682 0.0000000 0.0000000 0.0000000 -0.8278715 3 O -0.8278715 0.0000000 0.0000000 0.0000000 -6.2448682 0.0000000 0.0000000 0.0000000 -0.8278715 4 O -6.2448682 0.0000000 0.0000000 0.0000000 -0.8278715 0.0000000 0.0000000 0.0000000 -0.8278715 5 O -6.2448682 0.0000000 0.0000000 0.0000000 -0.8278715 0.0000000 0.0000000 0.0000000 -0.8278715 6 O -0.8278715 0.0000000 0.0000000 0.0000000 -0.8278715 0.0000000 0.0000000 0.0000000 -6.2448682 7 O -1.1240840 0.0000000 0.0000000 0.0000000 -1.1240840 0.0000000 0.0000000 0.0000000 -3.6426341 8 O -1.1240840 0.0000000 0.0000000 0.0000000 -3.6426341 0.0000000 0.0000000 0.0000000 -1.1240840 9 O -1.1240840 0.0000000 0.0000000 0.0000000 -1.1240840 0.0000000 0.0000000 0.0000000 -3.6426341 10 O -3.6426341 0.0000000 0.0000000 0.0000000 -1.1240840 0.0000000 0.0000000 0.0000000 -1.1240840 11 O -3.6426341 0.0000000 0.0000000 0.0000000 -1.1240840 0.0000000 0.0000000 0.0000000 -1.1240840 12 O -1.1240840 0.0000000 0.0000000 0.0000000 -3.6426341 0.0000000 0.0000000 0.0000000 -1.1240840 13 K 1.1986367 -0.1587693 -0.1587693 -0.1587693 1.1986367 -0.1587693 -0.1587693 -0.1587693 1.1986367 14 K 1.1986367 -0.1587693 0.1587693 -0.1587693 1.1986367 0.1587693 0.1587693 0.1587693 1.1986367 15 K 1.1986367 0.1587693 0.1587693 0.1587693 1.1986367 -0.1587693 0.1587693 -0.1587693 1.1986367 16 K 1.1986367 0.1587693 -0.1587693 0.1587693 1.1986367 0.1587693 -0.1587693 0.1587693 1.1986367 17 Ca 3.2363304 0.0000000 0.0000000 0.0000000 3.2363304 0.0000000 0.0000000 0.0000000 3.2363304 18 U 7.1246210 0.0000000 0.0000000 0.0000000 5.3027074 0.0000000 0.0000000 0.0000000 7.1246210 19 U 5.3027074 0.0000000 0.0000000 0.0000000 7.1246210 0.0000000 0.0000000 0.0000000 7.1246210 20 U 7.1246210 0.0000000 0.0000000 0.0000000 7.1246210 0.0000000 0.0000000 0.0000000 5.3027074 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 7, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 35, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000007 (zzz) -0.00000007 (zzz) -0.00000007 (zzz) 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 2026-01-08 01:48:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 01:48:25]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Im-3m (229) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.288356805000000 4.288356805000000 4.288356805000000 b 4.288356805000000 -4.288356805000000 4.288356805000000 c 4.288356805000000 4.288356805000000 -4.288356805000000 Atomic positions (fractional): 1 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 2 O 0.75000000000000 0.50000000000000 0.25000000000000 15.999 3 O 0.25000000000000 0.50000000000000 0.75000000000000 15.999 4 O 0.50000000000000 0.25000000000000 0.75000000000000 15.999 5 O 0.50000000000000 0.75000000000000 0.25000000000000 15.999 6 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 7 O 0.27216715173321 0.27216715173321 0.00000000000000 15.999 8 O 0.27216715173321 0.00000000000000 0.27216715173321 15.999 9 O 0.72783284826679 0.72783284826679 0.00000000000000 15.999 10 O 0.00000000000000 0.72783284826679 0.72783284826679 15.999 11 O 0.00000000000000 0.27216715173321 0.27216715173321 15.999 12 O 0.72783284826679 0.00000000000000 0.72783284826679 15.999 13 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 14 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 15 K 0.50000000000000 0.00000000000000 0.00000000000000 39.098 16 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 17 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 18 U 0.50000000000000 0.00000000000000 0.50000000000000 238.029 19 U 0.00000000000000 0.50000000000000 0.50000000000000 238.029 20 U 0.50000000000000 0.50000000000000 0.00000000000000 238.029 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.576713610000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.576713610000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.576713610000001 Atomic positions (fractional): 1 O 0.50000000000000 0.00000000000000 0.75000000000000 15.999 > 1 2 O 0.00000000000000 0.25000000000000 0.50000000000000 15.999 > 2 3 O 0.50000000000000 0.25000000000000 0.00000000000000 15.999 > 3 4 O 0.25000000000000 0.50000000000000 0.00000000000000 15.999 > 4 5 O 0.25000000000000 0.00000000000000 0.50000000000000 15.999 > 5 6 O 0.00000000000000 0.50000000000000 0.75000000000000 15.999 > 6 7 O 0.00000000000000 0.00000000000000 0.27216715173321 15.999 > 7 8 O 0.00000000000000 0.27216715173321 0.00000000000000 15.999 > 8 9 O 0.00000000000000 0.00000000000000 0.72783284826679 15.999 > 9 10 O 0.72783284826679 0.00000000000000 0.00000000000000 15.999 > 10 11 O 0.27216715173321 0.00000000000000 0.00000000000000 15.999 > 11 12 O 0.00000000000000 0.72783284826679 0.00000000000000 15.999 > 12 13 O 0.00000000000000 0.50000000000000 0.25000000000000 15.999 > 1 14 O 0.50000000000000 0.75000000000000 0.00000000000000 15.999 > 2 15 O 0.00000000000000 0.75000000000000 0.50000000000000 15.999 > 3 16 O 0.75000000000000 0.00000000000000 0.50000000000000 15.999 > 4 17 O 0.75000000000000 0.50000000000000 0.00000000000000 15.999 > 5 18 O 0.50000000000000 0.00000000000000 0.25000000000000 15.999 > 6 19 O 0.50000000000000 0.50000000000000 0.77216715173321 15.999 > 7 20 O 0.50000000000000 0.77216715173321 0.50000000000000 15.999 > 8 21 O 0.50000000000000 0.50000000000000 0.22783284826679 15.999 > 9 22 O 0.22783284826679 0.50000000000000 0.50000000000000 15.999 > 10 23 O 0.77216715173321 0.50000000000000 0.50000000000000 15.999 > 11 24 O 0.50000000000000 0.22783284826679 0.50000000000000 15.999 > 12 25 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 > 25 26 K 0.25000000000000 0.25000000000000 0.75000000000000 39.098 > 26 27 K 0.25000000000000 0.75000000000000 0.75000000000000 39.098 > 27 28 K 0.75000000000000 0.25000000000000 0.75000000000000 39.098 > 28 29 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 > 25 30 K 0.75000000000000 0.75000000000000 0.25000000000000 39.098 > 26 31 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 > 27 32 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 > 28 33 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 33 34 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 > 33 35 U 0.00000000000000 0.50000000000000 0.00000000000000 238.029 > 35 36 U 0.50000000000000 0.00000000000000 0.00000000000000 238.029 > 36 37 U 0.00000000000000 0.00000000000000 0.50000000000000 238.029 > 37 38 U 0.50000000000000 0.00000000000000 0.50000000000000 238.029 > 35 39 U 0.00000000000000 0.50000000000000 0.50000000000000 238.029 > 36 40 U 0.50000000000000 0.50000000000000 0.00000000000000 238.029 > 37 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.4932290 0.0000000 0.0000000 0.0000000 4.4932290 0.0000000 0.0000000 0.0000000 4.4932290 -------------------------- Born effective charges -------------------------- 1 O -0.8278715 0.0000000 0.0000000 0.0000000 -0.8278715 0.0000000 0.0000000 0.0000000 -6.2448682 2 O -0.8278715 0.0000000 0.0000000 0.0000000 -6.2448682 0.0000000 0.0000000 0.0000000 -0.8278715 3 O -0.8278715 0.0000000 0.0000000 0.0000000 -6.2448682 0.0000000 0.0000000 0.0000000 -0.8278715 4 O -6.2448682 0.0000000 0.0000000 0.0000000 -0.8278715 0.0000000 0.0000000 0.0000000 -0.8278715 5 O -6.2448682 0.0000000 0.0000000 0.0000000 -0.8278715 0.0000000 0.0000000 0.0000000 -0.8278715 6 O -0.8278715 0.0000000 0.0000000 0.0000000 -0.8278715 0.0000000 0.0000000 0.0000000 -6.2448682 7 O -1.1240840 0.0000000 0.0000000 0.0000000 -1.1240840 0.0000000 0.0000000 0.0000000 -3.6426341 8 O -1.1240840 0.0000000 0.0000000 0.0000000 -3.6426341 0.0000000 0.0000000 0.0000000 -1.1240840 9 O -1.1240840 0.0000000 0.0000000 0.0000000 -1.1240840 0.0000000 0.0000000 0.0000000 -3.6426341 10 O -3.6426341 0.0000000 0.0000000 0.0000000 -1.1240840 0.0000000 0.0000000 0.0000000 -1.1240840 11 O -3.6426341 0.0000000 0.0000000 0.0000000 -1.1240840 0.0000000 0.0000000 0.0000000 -1.1240840 12 O -1.1240840 0.0000000 0.0000000 0.0000000 -3.6426341 0.0000000 0.0000000 0.0000000 -1.1240840 13 K 1.1986367 -0.1587693 -0.1587693 -0.1587693 1.1986367 -0.1587693 -0.1587693 -0.1587693 1.1986367 14 K 1.1986367 -0.1587693 0.1587693 -0.1587693 1.1986367 0.1587693 0.1587693 0.1587693 1.1986367 15 K 1.1986367 0.1587693 0.1587693 0.1587693 1.1986367 -0.1587693 0.1587693 -0.1587693 1.1986367 16 K 1.1986367 0.1587693 -0.1587693 0.1587693 1.1986367 0.1587693 -0.1587693 0.1587693 1.1986367 17 Ca 3.2363304 0.0000000 0.0000000 0.0000000 3.2363304 0.0000000 0.0000000 0.0000000 3.2363304 18 U 7.1246210 0.0000000 0.0000000 0.0000000 5.3027074 0.0000000 0.0000000 0.0000000 7.1246210 19 U 5.3027074 0.0000000 0.0000000 0.0000000 7.1246210 0.0000000 0.0000000 0.0000000 7.1246210 20 U 7.1246210 0.0000000 0.0000000 0.0000000 7.1246210 0.0000000 0.0000000 0.0000000 5.3027074 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000007 (zzz) -0.00000007 (zzz) -0.00000007 (zzz) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 8 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.61, Number of G-points: 321, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/29) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.98e-04 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 29 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.130 ( 0.000 0.000 0.000) 0.000 1.130 ( 0.000 0.000 0.000) 0.000 1.130 ( 0.000 0.000 0.000) 0.000 2.776 ( 0.000 0.000 0.000) 0.000 2.902 ( 0.000 0.000 0.000) 0.000 2.902 ( 0.000 0.000 0.000) 0.000 2.902 ( 0.000 0.000 0.000) 0.000 3.007 ( 0.000 0.000 0.000) 0.000 3.007 ( 0.000 0.000 0.000) 0.000 3.007 ( 0.000 0.000 0.000) 0.000 3.339 ( 0.000 0.000 0.000) 0.000 3.339 ( 0.000 0.000 0.000) 0.000 3.389 ( 0.000 0.000 0.000) 0.000 3.389 ( 0.000 0.000 0.000) 0.000 3.389 ( 0.000 0.000 0.000) 0.000 3.640 ( 0.000 0.000 0.000) 0.000 3.640 ( 0.000 0.000 0.000) 0.000 3.640 ( 0.000 0.000 0.000) 0.000 5.080 ( 0.000 0.000 0.000) 0.000 5.080 ( 0.000 0.000 0.000) 0.000 5.080 ( 0.000 0.000 0.000) 0.000 5.370 ( 0.000 0.000 0.000) 0.000 5.370 ( 0.000 0.000 0.000) 0.000 5.370 ( 0.000 0.000 0.000) 0.000 6.154 ( 0.000 0.000 0.000) 0.000 6.154 ( 0.000 0.000 0.000) 0.000 6.154 ( 0.000 0.000 0.000) 0.000 6.213 ( 0.000 0.000 0.000) 0.000 6.213 ( 0.000 0.000 0.000) 0.000 6.213 ( 0.000 0.000 0.000) 0.000 7.484 ( 0.000 0.000 0.000) 0.000 7.484 ( 0.000 0.000 0.000) 0.000 7.484 ( 0.000 0.000 0.000) 0.000 7.537 ( 0.000 0.000 0.000) 0.000 7.537 ( 0.000 0.000 0.000) 0.000 7.537 ( 0.000 0.000 0.000) 0.000 7.886 ( 0.000 0.000 0.000) 0.000 7.886 ( 0.000 0.000 0.000) 0.000 7.886 ( 0.000 0.000 0.000) 0.000 8.622 ( 0.000 0.000 0.000) 0.000 8.622 ( 0.000 0.000 0.000) 0.000 8.622 ( 0.000 0.000 0.000) 0.000 8.848 ( 0.000 0.000 0.000) 0.000 9.876 ( 0.000 0.000 0.000) 0.000 9.876 ( 0.000 0.000 0.000) 0.000 9.876 ( 0.000 0.000 0.000) 0.000 14.068 ( 0.000 0.000 0.000) 0.000 14.068 ( 0.000 0.000 0.000) 0.000 14.068 ( 0.000 0.000 0.000) 0.000 14.592 ( 0.000 0.000 0.000) 0.000 14.592 ( 0.000 0.000 0.000) 0.000 19.761 ( 0.000 0.000 0.000) 0.000 19.761 ( 0.000 0.000 0.000) 0.000 19.761 ( 0.000 0.000 0.000) 0.000 22.137 ( 0.000 0.000 0.000) 0.000 23.470 ( 0.000 0.000 0.000) 0.000 23.470 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/29) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.98e-04 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.541 ( -0.000 18.286 18.286) 25.860 0.665 ( -0.000 21.846 21.846) 30.894 1.140 ( -0.000 38.088 38.088) 53.865 1.371 ( -0.000 14.937 14.937) 21.125 1.375 ( -0.000 15.073 15.073) 21.316 1.578 ( -0.000 25.321 25.321) 35.810 2.787 ( -0.000 0.635 0.635) 0.897 2.893 ( 0.000 -0.838 -0.838) 1.186 2.905 ( -0.000 0.239 0.239) 0.337 2.964 ( 0.000 -2.911 -2.911) 4.117 2.990 ( -0.000 0.727 0.727) 1.028 3.048 ( -0.000 2.880 2.880) 4.073 3.164 ( -0.000 8.455 8.455) 11.957 3.346 ( -0.000 0.574 0.574) 0.811 3.350 ( -0.000 0.489 0.489) 0.692 3.369 ( 0.000 -1.166 -1.166) 1.649 3.397 ( -0.000 0.780 0.780) 1.103 3.419 ( -0.000 2.159 2.159) 3.054 3.628 ( 0.000 -0.864 -0.864) 1.221 3.659 ( -0.000 1.411 1.411) 1.996 3.905 ( 0.000 -0.422 -0.422) 0.597 4.831 ( 0.000 -15.450 -15.450) 21.850 4.894 ( 0.000 -11.012 -11.012) 15.573 4.994 ( 0.000 -5.466 -5.466) 7.729 5.172 ( 0.000 -12.214 -12.214) 17.273 5.289 ( 0.000 -3.904 -3.904) 5.521 5.416 ( -0.000 1.861 1.861) 2.631 6.085 ( 0.000 -5.029 -5.029) 7.111 6.200 ( 0.000 -0.390 -0.390) 0.551 6.207 ( -0.000 3.187 3.187) 4.508 6.233 ( -0.000 4.051 4.051) 5.729 6.328 ( -0.000 6.524 6.524) 9.226 6.383 ( -0.000 8.923 8.923) 12.619 7.391 ( 0.000 -7.115 -7.115) 10.062 7.430 ( 0.000 -3.599 -3.599) 5.090 7.473 ( 0.000 -2.282 -2.282) 3.227 7.490 ( 0.000 -2.087 -2.087) 2.952 7.503 ( 0.000 -2.232 -2.232) 3.157 7.888 ( -0.000 0.006 0.006) 0.009 7.939 ( -0.000 2.037 2.037) 2.880 8.014 ( -0.000 7.406 7.406) 10.474 8.565 ( 0.000 -3.692 -3.692) 5.221 8.576 ( 0.000 -1.416 -1.416) 2.002 8.638 ( -0.000 0.969 0.969) 1.371 8.666 ( -0.000 2.864 2.864) 4.051 9.186 ( -0.000 20.895 20.895) 29.550 9.826 ( 0.000 -3.363 -3.363) 4.757 9.842 ( 0.000 -2.364 -2.364) 3.343 9.847 ( 0.000 -1.897 -1.897) 2.682 13.931 ( 0.000 -8.698 -8.698) 12.301 14.067 ( 0.000 -0.036 -0.036) 0.051 14.630 ( -0.000 2.646 2.646) 3.742 14.769 ( -0.000 10.951 10.951) 15.487 17.210 ( 0.000 -13.825 -13.825) 19.551 19.665 ( 0.000 -6.358 -6.358) 8.991 19.775 ( -0.000 0.904 0.904) 1.278 22.241 ( -0.000 6.478 6.478) 9.161 22.645 ( -0.000 0.280 0.280) 0.396 23.442 ( 0.000 -1.858 -1.858) 2.628 23.489 ( -0.000 1.222 1.222) 1.729 ======================= Grid point 2 (3/29) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.98e-04 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.057 ( -0.000 16.937 16.937) 23.952 1.244 ( -0.000 17.337 17.337) 24.518 1.895 ( -0.000 18.688 18.688) 26.429 1.904 ( -0.000 20.385 20.385) 28.829 2.188 ( -0.000 33.217 33.217) 46.975 2.328 ( -0.000 21.597 21.597) 30.542 2.794 ( 0.000 -0.795 -0.795) 1.124 2.860 ( 0.000 -2.831 -2.831) 4.003 2.871 ( -0.000 0.835 0.835) 1.181 2.921 ( -0.000 0.886 0.886) 1.253 3.016 ( -0.000 0.990 0.990) 1.400 3.175 ( -0.000 6.265 6.265) 8.860 3.333 ( 0.000 -1.319 -1.319) 1.866 3.354 ( 0.000 -0.185 -0.185) 0.262 3.376 ( -0.000 1.510 1.510) 2.136 3.400 ( -0.000 5.196 5.196) 7.348 3.441 ( -0.000 1.994 1.994) 2.820 3.548 ( -0.000 6.777 6.777) 9.584 3.592 ( 0.000 -1.528 -1.528) 2.161 3.738 ( -0.000 4.439 4.439) 6.277 3.896 ( -0.000 0.113 0.113) 0.160 4.339 ( 0.000 -15.402 -15.402) 21.782 4.499 ( 0.000 -15.520 -15.520) 21.948 4.725 ( 0.000 -17.750 -17.750) 25.102 4.798 ( 0.000 -7.363 -7.363) 10.413 5.136 ( 0.000 -7.092 -7.092) 10.029 5.454 ( -0.000 0.765 0.765) 1.082 5.863 ( 0.000 -10.130 -10.130) 14.325 6.209 ( -0.000 1.337 1.337) 1.891 6.312 ( -0.000 3.598 3.598) 5.089 6.384 ( -0.000 5.874 5.874) 8.306 6.533 ( -0.000 7.016 7.016) 9.923 6.617 ( -0.000 6.503 6.503) 9.197 7.125 ( 0.000 -10.542 -10.542) 14.908 7.319 ( 0.000 -3.574 -3.574) 5.054 7.419 ( 0.000 -1.164 -1.164) 1.646 7.419 ( 0.000 -2.829 -2.829) 4.001 7.420 ( 0.000 -3.146 -3.146) 4.449 7.859 ( 0.000 -2.501 -2.501) 3.537 7.934 ( 0.000 -2.777 -2.777) 3.928 8.264 ( -0.000 9.217 9.217) 13.035 8.438 ( 0.000 -4.263 -4.263) 6.028 8.575 ( -0.000 1.388 1.388) 1.964 8.705 ( -0.000 3.876 3.876) 5.481 8.775 ( -0.000 4.341 4.341) 6.140 9.688 ( 0.000 -5.875 -5.875) 8.308 9.736 ( 0.000 -4.859 -4.859) 6.872 9.772 ( 0.000 -3.137 -3.137) 4.437 9.974 ( -0.000 31.548 31.548) 44.616 13.577 ( 0.000 -15.598 -15.598) 22.059 14.066 ( 0.000 -0.051 -0.051) 0.072 14.754 ( -0.000 6.063 6.063) 8.575 15.166 ( -0.000 15.176 15.176) 21.462 16.686 ( 0.000 -20.759 -20.759) 29.357 19.417 ( 0.000 -9.969 -9.969) 14.098 19.808 ( -0.000 1.278 1.278) 1.807 22.458 ( -0.000 7.254 7.254) 10.258 22.662 ( -0.000 1.014 1.014) 1.434 23.374 ( 0.000 -2.551 -2.551) 3.607 23.533 ( -0.000 1.567 1.567) 2.216 ======================= Grid point 3 (4/29) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.98e-04 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.513 ( -0.000 13.836 13.836) 19.567 1.644 ( -0.000 9.667 9.667) 13.672 2.262 ( -0.000 2.047 2.047) 2.895 2.501 ( -0.000 19.456 19.456) 27.516 2.590 ( -0.000 0.018 0.018) 0.025 2.796 ( -0.000 1.396 1.396) 1.974 2.902 ( -0.000 8.710 8.710) 12.318 2.953 ( -0.000 1.828 1.828) 2.585 3.011 ( -0.000 16.528 16.528) 23.374 3.020 ( -0.000 5.483 5.483) 7.754 3.052 ( -0.000 6.517 6.517) 9.216 3.279 ( 0.000 -2.115 -2.115) 2.991 3.342 ( 0.000 -0.734 -0.734) 1.038 3.432 ( -0.000 2.242 2.242) 3.171 3.487 ( -0.000 13.583 13.583) 19.209 3.493 ( -0.000 1.134 1.134) 1.604 3.497 ( -0.000 1.575 1.575) 2.228 3.541 ( 0.000 -1.829 -1.829) 2.586 3.605 ( 0.000 -2.456 -2.456) 3.474 3.850 ( 0.000 -4.111 -4.111) 5.813 3.935 ( -0.000 8.716 8.716) 12.326 4.024 ( 0.000 -16.058 -16.058) 22.710 4.167 ( 0.000 -19.986 -19.986) 28.265 4.201 ( -0.000 7.177 7.177) 10.149 4.601 ( 0.000 -5.329 -5.329) 7.536 4.864 ( 0.000 -11.421 -11.421) 16.152 5.466 ( -0.000 0.186 0.186) 0.263 5.509 ( 0.000 -13.292 -13.292) 18.798 6.298 ( -0.000 5.031 5.031) 7.114 6.400 ( -0.000 2.267 2.267) 3.206 6.526 ( -0.000 2.993 2.993) 4.233 6.715 ( -0.000 5.068 5.068) 7.167 6.778 ( -0.000 5.025 5.025) 7.107 6.804 ( 0.000 -11.048 -11.048) 15.624 7.234 ( 0.000 -2.109 -2.109) 2.982 7.332 ( 0.000 -2.794 -2.794) 3.951 7.337 ( 0.000 -2.303 -2.303) 3.257 7.419 ( -0.000 1.129 1.129) 1.597 7.738 ( 0.000 -5.112 -5.112) 7.229 7.807 ( 0.000 -4.916 -4.916) 6.952 8.348 ( 0.000 -1.767 -1.767) 2.499 8.521 ( -0.000 7.708 7.708) 10.901 8.631 ( -0.000 1.861 1.861) 2.631 8.856 ( -0.000 5.893 5.893) 8.335 8.897 ( -0.000 3.572 3.572) 5.052 9.506 ( 0.000 -5.958 -5.958) 8.425 9.571 ( 0.000 -5.954 -5.954) 8.420 9.680 ( 0.000 -2.801 -2.801) 3.962 10.924 ( -0.000 31.533 31.533) 44.595 13.033 ( 0.000 -20.887 -20.887) 29.538 14.064 ( 0.000 -0.036 -0.036) 0.051 14.989 ( -0.000 9.901 9.901) 14.003 15.578 ( -0.000 11.633 11.633) 16.452 16.077 ( 0.000 -19.744 -19.744) 27.923 19.136 ( 0.000 -8.193 -8.193) 11.587 19.842 ( -0.000 0.903 0.903) 1.277 22.600 ( -0.000 2.168 2.168) 3.065 22.722 ( -0.000 2.884 2.884) 4.079 23.309 ( 0.000 -1.625 -1.625) 2.298 23.572 ( -0.000 1.005 1.005) 1.421 ======================= Grid point 4 (5/29) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.98e-04 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.769 ( -0.000 0.000 0.000) 0.000 1.787 ( -0.000 0.000 0.000) 0.000 2.194 ( 0.000 -0.000 -0.000) 0.000 2.574 ( -0.000 0.000 0.000) 0.000 2.807 ( -0.000 0.000 0.000) 0.000 2.876 ( 0.000 -0.000 -0.000) 0.000 2.961 ( -0.000 0.000 0.000) 0.000 3.051 ( -0.000 0.000 0.000) 0.000 3.101 ( -0.000 0.000 0.000) 0.000 3.233 ( -0.000 0.000 0.000) 0.000 3.247 ( 0.000 -0.000 -0.000) 0.000 3.310 ( -0.000 0.000 0.000) 0.000 3.350 ( -0.000 0.000 0.000) 0.000 3.454 ( -0.000 0.000 0.000) 0.000 3.460 ( -0.000 0.000 0.000) 0.000 3.521 ( -0.000 0.000 0.000) 0.000 3.555 ( 0.000 -0.000 -0.000) 0.000 3.671 ( 0.000 -0.000 -0.000) 0.000 3.696 ( -0.000 0.000 0.000) 0.000 3.719 ( -0.000 0.000 0.000) 0.000 3.721 ( -0.000 0.000 0.000) 0.000 3.740 ( -0.000 0.000 0.000) 0.000 4.111 ( -0.000 0.000 0.000) 0.000 4.484 ( -0.000 0.000 0.000) 0.000 4.524 ( 0.000 -0.000 -0.000) 0.000 4.536 ( -0.000 0.000 0.000) 0.000 5.247 ( -0.000 0.000 0.000) 0.000 5.468 ( -0.000 0.000 0.000) 0.000 6.435 ( -0.000 0.000 0.000) 0.000 6.492 ( 0.000 -0.000 -0.000) 0.000 6.519 ( -0.000 0.000 0.000) 0.000 6.561 ( -0.000 0.000 0.000) 0.000 6.797 ( -0.000 0.000 0.000) 0.000 6.872 ( -0.000 0.000 0.000) 0.000 7.202 ( -0.000 0.000 0.000) 0.000 7.285 ( -0.000 0.000 0.000) 0.000 7.301 ( -0.000 0.000 0.000) 0.000 7.450 ( -0.000 0.000 0.000) 0.000 7.642 ( -0.000 0.000 0.000) 0.000 7.716 ( -0.000 0.000 0.000) 0.000 8.325 ( -0.000 0.000 0.000) 0.000 8.651 ( -0.000 0.000 0.000) 0.000 8.660 ( -0.000 0.000 0.000) 0.000 8.955 ( -0.000 0.000 0.000) 0.000 8.970 ( -0.000 0.000 0.000) 0.000 9.402 ( 0.000 -0.000 -0.000) 0.000 9.458 ( -0.000 0.000 0.000) 0.000 9.634 ( 0.000 -0.000 -0.000) 0.000 11.536 ( 0.000 -0.000 -0.000) 0.000 12.583 ( -0.000 0.000 0.000) 0.000 14.064 ( -0.000 0.000 0.000) 0.000 15.226 ( 0.000 -0.000 -0.000) 0.000 15.690 ( -0.000 0.000 0.000) 0.000 15.762 ( -0.000 0.000 0.000) 0.000 19.005 ( -0.000 0.000 0.000) 0.000 19.856 ( -0.000 0.000 0.000) 0.000 22.625 ( -0.000 0.000 0.000) 0.000 22.772 ( -0.000 0.000 0.000) 0.000 23.285 ( -0.000 0.000 0.000) 0.000 23.587 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 10 (6/29) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.98e-04 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.007 ( 14.501 14.501 18.651) 27.720 1.047 ( 14.476 14.476 18.265) 27.435 1.558 ( 25.596 25.596 -1.274) 36.220 1.902 ( 17.226 17.226 39.008) 45.990 2.033 ( 7.623 7.623 35.946) 37.528 2.040 ( 8.007 8.007 35.520) 37.281 2.804 ( 0.494 0.494 0.788) 1.053 2.882 ( -0.641 -0.641 -0.285) 0.950 2.896 ( -0.737 -0.737 0.091) 1.046 2.961 ( 2.364 2.364 -4.219) 5.383 3.005 ( 2.416 2.416 -0.845) 3.520 3.040 ( 4.264 4.264 -0.069) 6.030 3.326 ( -2.246 -2.246 -1.308) 3.434 3.356 ( 0.738 0.738 0.341) 1.098 3.363 ( -0.047 -0.047 3.046) 3.047 3.382 ( 0.173 0.173 10.671) 10.674 3.462 ( 2.830 2.830 2.043) 4.494 3.470 ( 2.362 2.362 6.858) 7.628 3.634 ( 1.301 1.301 -1.661) 2.479 3.673 ( 2.650 2.650 1.977) 4.237 3.908 ( -2.970 -2.970 3.878) 5.717 4.492 ( -5.739 -5.739 -26.173) 27.402 4.534 ( -3.990 -3.990 -25.727) 26.339 4.839 ( -1.388 -1.388 -13.332) 13.475 4.931 ( -16.480 -16.480 -3.140) 23.516 5.253 ( -1.849 -1.849 -5.103) 5.734 5.395 ( -2.649 -2.649 1.734) 4.128 5.955 ( -9.709 -9.709 -3.326) 14.128 6.157 ( -2.211 -2.211 1.168) 3.338 6.241 ( -2.189 -2.189 5.498) 6.310 6.371 ( 8.432 8.432 0.968) 11.965 6.518 ( 4.096 4.096 10.275) 11.796 6.535 ( 5.145 5.145 5.873) 9.350 7.254 ( -5.599 -5.599 -7.981) 11.243 7.291 ( -4.818 -4.818 -6.360) 9.320 7.415 ( -3.716 -3.716 -2.997) 6.050 7.438 ( -0.208 -0.208 -2.330) 2.348 7.462 ( -2.746 -2.746 -0.219) 3.890 7.866 ( 6.178 6.178 -7.936) 11.803 8.056 ( 1.406 1.406 3.595) 4.109 8.114 ( 3.621 3.621 6.021) 7.904 8.426 ( 4.511 4.511 -14.134) 15.507 8.649 ( -0.149 -0.149 3.885) 3.891 8.682 ( -2.139 -2.139 7.356) 7.954 8.700 ( -1.413 -1.413 7.606) 7.864 9.734 ( 16.537 16.537 33.927) 41.207 9.745 ( -2.765 -2.765 -5.779) 6.978 9.766 ( -1.890 -1.890 -4.515) 5.247 9.788 ( -2.166 -2.166 -3.690) 4.795 13.801 ( -10.566 -10.566 -6.825) 16.428 13.934 ( -8.430 -8.430 0.230) 11.924 14.754 ( 10.955 10.955 -1.142) 15.535 15.019 ( 5.540 5.540 19.151) 20.692 16.858 ( -5.591 -5.591 -26.425) 27.583 19.593 ( -8.413 -8.413 -2.127) 12.086 19.690 ( -6.536 -6.536 1.681) 9.395 22.401 ( 6.827 6.827 7.046) 11.953 22.659 ( 6.410 6.410 -4.754) 10.236 23.383 ( 1.757 1.757 -7.506) 7.906 23.530 ( -2.199 -2.199 6.062) 6.813 ======================= Grid point 11 (7/29) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.98e-04 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.445 ( 14.793 12.277 16.620) 25.412 1.523 ( 5.508 12.376 14.941) 20.168 1.995 ( 15.063 33.308 -1.850) 36.602 2.422 ( 3.389 1.459 13.987) 14.466 2.561 ( 2.915 6.962 9.307) 11.983 2.725 ( 5.921 13.727 26.578) 30.494 2.816 ( 1.528 0.618 1.406) 2.166 2.917 ( 0.757 3.487 3.999) 5.360 2.919 ( -1.097 2.060 1.229) 2.638 2.973 ( 9.267 2.974 12.245) 15.642 3.040 ( 2.369 2.428 0.275) 3.404 3.256 ( -1.159 9.644 8.139) 12.673 3.285 ( -0.952 2.413 3.147) 4.079 3.365 ( 1.573 -0.182 0.738) 1.747 3.397 ( -0.410 1.967 1.819) 2.711 3.479 ( 0.766 0.653 2.752) 2.930 3.517 ( 4.172 1.542 1.103) 4.583 3.563 ( 0.362 2.461 -1.539) 2.925 3.622 ( 2.925 1.947 -2.774) 4.477 3.833 ( 1.571 2.040 2.379) 3.506 3.935 ( -1.763 -3.871 7.532) 8.650 4.041 ( -3.485 0.232 -27.253) 27.476 4.153 ( 2.134 1.462 -11.300) 11.592 4.573 ( -7.301 -26.770 -2.250) 27.839 4.607 ( -1.167 -0.055 -15.786) 15.829 5.071 ( 0.709 -12.578 -4.396) 13.343 5.401 ( -7.244 0.133 0.524) 7.264 5.698 ( -8.091 -16.738 -5.438) 19.370 6.161 ( -6.354 -2.412 5.035) 8.459 6.355 ( -11.566 4.267 6.025) 13.722 6.458 ( 6.815 2.634 0.742) 7.344 6.646 ( 1.514 1.315 1.887) 2.753 6.712 ( -0.299 4.897 6.790) 8.377 6.992 ( 0.815 -11.822 -7.659) 14.110 7.174 ( -9.920 -1.331 -4.704) 11.059 7.301 ( -7.358 -4.909 -3.093) 9.371 7.418 ( 4.943 0.652 -1.085) 5.102 7.451 ( 3.566 1.347 1.295) 4.026 7.814 ( 9.239 4.162 -10.391) 14.514 8.002 ( 8.376 -7.581 -1.265) 11.368 8.249 ( -2.332 9.307 -10.212) 14.012 8.379 ( 3.301 11.737 -1.670) 12.306 8.701 ( 1.476 -6.075 10.171) 11.938 8.792 ( -0.825 2.342 7.944) 8.323 8.837 ( -3.731 0.741 9.430) 10.168 9.584 ( -1.529 -5.525 -6.969) 9.024 9.630 ( -2.364 -4.380 -6.719) 8.362 9.690 ( -3.343 -2.557 -4.365) 6.063 10.597 ( 12.286 24.221 39.419) 47.870 13.375 ( -1.578 -24.803 -12.932) 28.016 13.890 ( -19.908 -0.929 0.069) 19.930 14.917 ( 12.879 14.030 -0.369) 19.049 15.403 ( 3.179 10.974 12.018) 16.582 16.368 ( -3.016 -16.100 -15.122) 22.293 19.332 ( -0.594 -17.807 -2.592) 18.004 19.691 ( -16.720 0.110 1.660) 16.803 22.585 ( 8.708 8.961 0.063) 12.495 22.704 ( 7.214 7.297 -1.969) 10.448 23.291 ( 1.847 3.766 -9.971) 10.817 23.588 ( -2.251 -3.784 7.499) 8.696 ======================= Grid point 12 (8/29) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.98e-04 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.787 ( 2.470 2.129 7.277) 7.975 1.838 ( 15.261 10.156 12.168) 22.002 2.192 ( -0.170 -1.967 -7.189) 7.455 2.587 ( 1.446 4.147 0.802) 4.464 2.683 ( 8.047 21.198 -1.645) 22.733 2.811 ( 0.222 0.031 -0.147) 0.268 2.951 ( -0.700 1.447 0.237) 1.624 3.013 ( -1.718 4.142 -0.649) 4.531 3.028 ( -2.763 4.691 -1.089) 5.552 3.145 ( 0.681 4.413 -3.608) 5.741 3.205 ( 3.018 7.134 -6.631) 10.197 3.295 ( 2.229 3.164 -2.847) 4.805 3.351 ( 1.589 -1.672 4.216) 4.806 3.470 ( 2.099 1.407 -0.624) 2.602 3.481 ( 4.799 3.887 -0.423) 6.190 3.543 ( 2.847 1.347 1.298) 3.407 3.581 ( 5.109 0.343 -1.285) 5.279 3.608 ( 3.750 7.432 4.948) 9.684 3.696 ( 0.436 3.555 12.807) 13.299 3.718 ( 1.183 0.094 -2.566) 2.827 3.773 ( 1.994 1.235 -4.232) 4.839 4.035 ( -2.214 -4.054 1.762) 4.944 4.111 ( 1.212 -24.020 0.582) 24.058 4.364 ( 1.642 6.724 10.779) 12.810 4.440 ( -0.861 7.186 -8.636) 11.268 4.780 ( 0.273 -18.563 -2.821) 18.778 5.359 ( -6.491 -16.840 -0.162) 18.048 5.411 ( -7.259 -0.622 -0.757) 7.324 6.223 ( -14.672 -0.909 4.958) 15.514 6.495 ( -1.143 0.751 1.426) 1.976 6.507 ( -10.935 3.925 6.210) 13.174 6.626 ( -4.322 -4.152 -0.782) 6.044 6.738 ( 6.178 -9.052 -3.911) 11.637 6.845 ( -3.850 2.804 2.614) 5.433 7.112 ( -10.352 -0.440 -1.985) 10.550 7.209 ( -9.498 -1.765 -1.943) 9.854 7.433 ( 13.783 1.793 0.379) 13.904 7.525 ( 9.266 3.257 2.309) 10.089 7.700 ( 11.728 2.841 -9.948) 15.639 7.864 ( 7.952 -7.150 -0.474) 10.704 8.212 ( -0.304 11.751 -13.112) 17.609 8.548 ( -0.351 11.263 -3.190) 11.711 8.749 ( 0.886 -8.144 10.027) 12.948 8.947 ( -2.295 0.712 7.377) 7.758 8.963 ( -1.641 -1.563 7.649) 7.978 9.422 ( -0.996 -3.415 -4.140) 5.458 9.469 ( -1.953 -3.501 -5.238) 6.596 9.607 ( -4.286 -0.920 -2.630) 5.112 11.466 ( 9.952 16.766 30.866) 36.509 12.780 ( -0.685 -23.739 -13.749) 27.442 13.884 ( -21.707 -0.245 0.103) 21.709 15.164 ( 11.250 19.350 -0.040) 22.383 15.492 ( 4.931 10.725 -23.775) 26.543 16.111 ( -2.977 -26.166 23.822) 35.511 19.090 ( -0.083 -11.610 1.514) 11.709 19.713 ( -17.943 -0.162 1.047) 17.974 22.651 ( 10.425 7.606 -6.050) 14.253 22.792 ( 7.363 5.043 -0.823) 8.963 23.221 ( 0.985 7.552 -10.353) 12.852 23.628 ( -1.922 -5.749 7.252) 9.452 ======================= Grid point 19 (9/29) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.98e-04 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.798 ( 4.749 4.749 10.921) 12.821 1.849 ( 6.971 6.971 13.228) 16.497 2.225 ( 18.158 18.158 -2.990) 25.852 2.523 ( 4.729 4.729 -1.004) 6.762 2.663 ( 10.434 10.434 -2.805) 15.020 2.794 ( 0.540 0.540 -2.565) 2.676 2.891 ( 0.563 0.563 -3.328) 3.422 2.929 ( 1.826 1.826 1.504) 2.989 3.008 ( -0.073 -0.073 -0.113) 0.154 3.112 ( -0.239 -0.239 -4.792) 4.804 3.176 ( 5.283 5.283 -4.328) 8.635 3.301 ( 3.281 3.281 -9.715) 10.766 3.389 ( -0.369 -0.369 3.866) 3.901 3.461 ( 4.239 4.239 -2.017) 6.325 3.506 ( 6.902 6.902 2.054) 9.975 3.540 ( 1.755 1.755 4.245) 4.918 3.583 ( 3.672 3.672 4.422) 6.821 3.625 ( 1.748 1.748 1.325) 2.806 3.665 ( 6.695 6.695 13.342) 16.360 3.728 ( 1.876 1.876 -5.109) 5.757 3.769 ( 3.182 3.182 -1.942) 4.901 4.015 ( 0.636 0.636 4.021) 4.120 4.313 ( 0.616 0.616 18.657) 18.677 4.361 ( 1.094 1.094 -15.190) 15.269 4.394 ( -12.561 -12.561 -0.498) 17.771 4.969 ( -7.598 -7.598 -4.234) 11.549 5.302 ( -5.963 -5.963 0.587) 8.453 5.459 ( -16.298 -16.298 -2.006) 23.136 6.160 ( -8.438 -8.438 6.591) 13.632 6.271 ( -7.899 -7.899 4.687) 12.114 6.509 ( 1.683 1.683 1.715) 2.933 6.707 ( 0.082 0.082 1.450) 1.455 6.732 ( -4.001 -4.001 3.315) 6.558 6.926 ( -3.200 -3.200 -1.947) 4.926 6.964 ( -5.362 -5.362 -3.922) 8.537 7.143 ( -7.037 -7.037 -3.234) 10.464 7.516 ( 7.869 7.869 0.382) 11.134 7.586 ( 7.773 7.773 4.874) 12.025 7.807 ( 8.281 8.281 -9.550) 15.111 8.037 ( 1.117 1.117 -6.471) 6.661 8.066 ( 5.942 5.942 -14.869) 17.079 8.423 ( 7.502 7.502 -2.515) 10.903 8.869 ( -3.955 -3.955 10.062) 11.512 8.875 ( -0.768 -0.768 9.636) 9.697 8.960 ( -1.459 -1.459 10.450) 10.651 9.445 ( -3.151 -3.151 -6.169) 7.610 9.497 ( -3.500 -3.500 -5.340) 7.281 9.564 ( -3.893 -3.893 -4.625) 7.191 11.408 ( 16.915 16.915 39.746) 46.390 13.040 ( -15.867 -15.867 -18.087) 28.821 13.637 ( -13.418 -13.418 2.385) 19.126 15.086 ( 15.779 15.779 -4.430) 22.750 15.467 ( 9.251 9.251 -17.536) 21.879 16.298 ( -14.237 -14.237 22.289) 30.036 19.266 ( -9.820 -9.820 1.897) 14.016 19.479 ( -11.202 -11.202 1.710) 15.934 22.677 ( 12.378 12.378 -8.471) 19.447 22.815 ( 9.462 9.462 -0.686) 13.399 23.161 ( 4.328 4.328 -13.256) 14.601 23.660 ( -4.350 -4.350 8.297) 10.329 ======================= Grid point 20 (10/29) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.98e-04 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.905 ( 2.082 -4.645 4.645) 6.891 2.019 ( -7.056 -0.490 0.490) 7.090 2.308 ( 25.419 1.021 -1.021) 25.459 2.650 ( 4.490 1.306 -1.306) 4.855 2.690 ( 3.240 10.197 -10.197) 14.780 2.779 ( -1.813 2.511 -2.511) 3.987 2.942 ( 3.283 1.407 -10.039) 10.656 2.942 ( 3.162 9.761 -1.129) 10.322 2.985 ( 0.718 0.882 -0.882) 1.439 3.057 ( 6.866 10.724 -10.724) 16.648 3.068 ( 4.076 8.114 -8.114) 12.177 3.173 ( 3.901 13.997 -13.997) 20.176 3.408 ( 0.596 -1.748 1.748) 2.543 3.483 ( 2.716 1.583 -1.583) 3.520 3.524 ( 2.745 2.633 -2.633) 4.626 3.584 ( 2.492 0.987 -0.987) 2.856 3.600 ( 1.652 1.621 -1.621) 2.826 3.681 ( 4.114 7.124 -7.124) 10.883 3.766 ( 11.665 4.374 -4.374) 13.204 3.878 ( -0.760 -9.354 9.354) 13.250 3.942 ( -4.491 -4.860 4.860) 8.210 4.053 ( -3.689 -8.971 8.971) 13.212 4.160 ( 6.102 -5.725 5.725) 10.138 4.289 ( -0.748 5.720 -5.720) 8.124 4.608 ( 2.963 -7.410 7.410) 10.891 4.771 ( -3.509 -6.032 6.032) 9.224 5.264 ( -10.856 -1.109 1.109) 10.969 5.278 ( -15.215 -10.475 10.475) 21.235 6.123 ( -8.827 -8.482 8.482) 14.893 6.265 ( -18.696 -3.123 3.123) 19.210 6.593 ( 1.186 -4.087 4.087) 5.900 6.630 ( 0.864 -3.575 3.575) 5.128 6.759 ( -8.898 0.226 -0.226) 8.903 6.834 ( 4.295 -4.139 4.139) 7.260 6.957 ( -7.278 -0.453 0.453) 7.306 7.043 ( -9.572 0.352 -0.352) 9.585 7.604 ( 10.636 4.279 -4.279) 12.237 7.725 ( 12.783 0.307 -0.307) 12.790 7.773 ( 13.528 6.167 -6.167) 16.096 7.937 ( 4.445 3.329 -3.329) 6.475 8.012 ( 1.168 13.762 -13.762) 19.497 8.476 ( 3.410 7.435 -7.435) 11.054 8.898 ( -0.101 -8.872 8.872) 12.547 8.985 ( -6.891 -5.763 5.763) 10.674 9.027 ( -1.886 -3.749 3.749) 5.628 9.385 ( -0.076 -0.565 0.565) 0.803 9.392 ( -1.664 0.191 -0.191) 1.685 9.493 ( -6.377 1.360 -1.360) 6.661 12.025 ( 17.901 -12.642 12.642) 25.300 12.583 ( -12.549 0.452 -0.452) 12.566 13.566 ( -21.284 -5.154 5.154) 22.498 15.250 ( 11.184 14.617 -14.617) 23.504 15.298 ( 12.273 13.531 -13.531) 22.733 16.398 ( -12.833 -25.744 25.744) 38.603 19.174 ( -0.415 -10.448 10.448) 14.782 19.427 ( -21.179 -2.066 2.066) 21.379 22.706 ( 13.674 11.269 -11.269) 21.000 22.902 ( 12.534 4.643 -4.643) 14.150 23.074 ( 1.727 11.237 -11.237) 15.985 23.690 ( -4.206 -6.685 6.685) 10.347 ======================= Grid point 82 (11/29) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.98e-04 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.445 ( 13.276 13.276 13.276) 22.994 1.445 ( 13.276 13.276 13.276) 22.994 2.276 ( 12.287 12.287 12.287) 21.283 2.276 ( 12.287 12.287 12.287) 21.283 2.383 ( 18.155 18.155 18.155) 31.445 2.556 ( 23.282 23.282 23.282) 40.326 2.828 ( 0.943 0.943 0.943) 1.633 2.887 ( 1.075 1.075 1.075) 1.862 2.887 ( 1.075 1.075 1.075) 1.862 3.058 ( 1.655 1.655 1.655) 2.866 3.080 ( 3.020 3.020 3.020) 5.231 3.080 ( 3.020 3.020 3.020) 5.231 3.270 ( -1.254 -1.254 -1.254) 2.172 3.375 ( 0.732 0.732 0.732) 1.268 3.375 ( 0.732 0.732 0.732) 1.268 3.489 ( 4.404 4.404 4.404) 7.628 3.551 ( 3.125 3.125 3.125) 5.412 3.551 ( 3.125 3.125 3.125) 5.412 3.708 ( 2.154 2.154 2.154) 3.730 3.708 ( 2.154 2.154 2.154) 3.730 3.893 ( 2.589 2.589 2.589) 4.484 4.276 ( -11.123 -11.123 -11.123) 19.265 4.276 ( -11.123 -11.123 -11.123) 19.265 4.522 ( -9.978 -9.978 -9.978) 17.283 4.726 ( -6.169 -6.169 -6.169) 10.686 5.224 ( -4.224 -4.224 -4.224) 7.317 5.224 ( -4.224 -4.224 -4.224) 7.317 5.661 ( -10.466 -10.466 -10.466) 18.128 6.140 ( -1.666 -1.666 -1.666) 2.886 6.140 ( -1.666 -1.666 -1.666) 2.886 6.578 ( 2.415 2.415 2.415) 4.183 6.578 ( 2.415 2.415 2.415) 4.183 6.656 ( 2.508 2.508 2.508) 4.344 7.100 ( -6.153 -6.153 -6.153) 10.657 7.100 ( -6.153 -6.153 -6.153) 10.657 7.249 ( -5.922 -5.922 -5.922) 10.256 7.469 ( 2.581 2.581 2.581) 4.470 7.469 ( 2.581 2.581 2.581) 4.470 7.985 ( 1.110 1.110 1.110) 1.922 8.165 ( 2.462 2.462 2.462) 4.265 8.165 ( 2.462 2.462 2.462) 4.265 8.580 ( 0.853 0.853 0.853) 1.478 8.580 ( 0.853 0.853 0.853) 1.478 8.656 ( 1.496 1.496 1.496) 2.591 8.736 ( 3.514 3.514 3.514) 6.086 9.631 ( -5.051 -5.051 -5.051) 8.748 9.678 ( -4.360 -4.360 -4.360) 7.552 9.678 ( -4.360 -4.360 -4.360) 7.552 10.393 ( 27.074 27.074 27.074) 46.894 13.590 ( -9.783 -9.783 -9.783) 16.944 13.590 ( -9.783 -9.783 -9.783) 16.944 15.155 ( 9.959 9.959 9.959) 17.250 15.155 ( 9.959 9.959 9.959) 17.250 16.532 ( -15.435 -15.435 -15.435) 26.735 19.435 ( -6.491 -6.491 -6.491) 11.242 19.435 ( -6.491 -6.491 -6.491) 11.242 22.636 ( 8.368 8.368 8.368) 14.494 22.803 ( 3.655 3.655 3.655) 6.330 23.446 ( -0.496 -0.496 -0.496) 0.860 23.446 ( -0.496 -0.496 -0.496) 0.860 ======================= Grid point 83 (12/29) ======================= q-point: ( 0.25 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.98e-04 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.743 ( 6.015 6.271 6.271) 10.716 1.797 ( 5.545 11.061 11.061) 16.596 2.394 ( 13.439 -1.162 -1.162) 13.539 2.564 ( 1.249 5.897 5.897) 8.433 2.790 ( 11.217 7.453 7.453) 15.392 2.831 ( 2.311 -0.616 -0.616) 2.470 2.923 ( -1.036 1.099 1.099) 1.868 2.963 ( -3.388 3.135 3.135) 5.579 2.981 ( 2.829 3.159 3.159) 5.287 3.164 ( 11.276 7.366 7.366) 15.351 3.238 ( 5.220 7.861 7.861) 12.282 3.262 ( 3.210 2.597 2.597) 4.877 3.348 ( 0.133 2.689 2.689) 3.805 3.439 ( 0.894 3.987 3.987) 5.708 3.464 ( 0.901 10.842 10.842) 15.359 3.552 ( 6.834 2.981 2.981) 8.029 3.611 ( 3.431 1.742 1.742) 4.224 3.617 ( 2.476 0.984 0.984) 2.840 3.697 ( 4.416 -2.316 -2.316) 5.498 3.866 ( -5.163 1.576 1.576) 5.624 3.906 ( 6.676 -2.719 -2.719) 7.704 4.032 ( 0.441 -3.126 -3.126) 4.443 4.047 ( -3.029 -2.838 -2.838) 5.027 4.322 ( 3.664 -0.167 -0.167) 3.672 4.536 ( -4.233 -5.402 -5.402) 8.733 4.921 ( 4.310 -12.039 -12.039) 17.563 5.236 ( -14.275 0.140 0.140) 14.277 5.335 ( -13.244 -11.593 -11.593) 21.076 6.028 ( -6.095 -2.954 -2.954) 7.389 6.185 ( -16.893 1.839 1.839) 17.092 6.541 ( 3.302 -1.333 -1.333) 3.803 6.619 ( -1.030 -1.813 -1.813) 2.762 6.722 ( -5.885 2.491 2.491) 6.858 6.880 ( 2.147 -6.607 -6.607) 9.587 6.996 ( -9.634 -2.666 -2.666) 10.346 7.102 ( -9.373 -3.785 -3.785) 10.793 7.588 ( 10.506 5.024 5.024) 12.683 7.592 ( 8.102 5.263 5.263) 11.003 7.962 ( 7.332 -2.408 -2.408) 8.084 8.063 ( 12.572 -5.029 -5.029) 14.444 8.290 ( -4.208 1.358 1.358) 4.626 8.561 ( 4.372 2.703 2.703) 5.807 8.664 ( 1.680 1.835 1.835) 3.091 8.779 ( -7.139 4.649 4.649) 9.706 8.870 ( 1.549 5.052 5.052) 7.311 9.468 ( -3.131 -5.427 -5.427) 8.289 9.512 ( -2.982 -5.807 -5.807) 8.738 9.569 ( -6.541 -3.370 -3.370) 8.093 11.233 ( 20.006 28.974 28.974) 45.599 13.058 ( 1.864 -20.787 -20.787) 29.456 13.509 ( -27.995 -1.544 -1.544) 28.080 15.316 ( 16.301 6.976 6.976) 19.054 15.577 ( -0.359 11.999 11.999) 16.973 16.052 ( -4.912 -16.113 -16.113) 23.310 19.142 ( 0.419 -8.577 -8.577) 12.137 19.399 ( -20.812 -0.314 -0.314) 20.817 22.829 ( 10.296 3.772 3.772) 11.596 22.902 ( 9.182 3.759 3.759) 10.610 23.351 ( 3.087 -2.857 -2.857) 5.085 23.506 ( -4.797 1.572 1.572) 5.287 ======================= Grid point 84 (13/29) ======================= q-point: ( 0.38 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.98e-04 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.826 ( 2.269 -0.000 -0.000) 2.269 2.009 ( -8.382 -0.000 -0.000) 8.382 2.314 ( 26.100 0.000 0.000) 26.100 2.651 ( 4.941 -0.000 -0.000) 4.941 2.817 ( 0.545 -0.000 -0.000) 0.545 2.879 ( -2.058 -0.000 -0.000) 2.058 2.946 ( -1.788 -0.000 -0.000) 1.788 3.001 ( -1.174 -0.000 -0.000) 1.174 3.015 ( -4.934 -0.000 -0.000) 4.934 3.287 ( -0.561 -0.000 -0.000) 0.561 3.332 ( 1.987 -0.000 -0.000) 1.987 3.341 ( 1.360 -0.000 -0.000) 1.360 3.390 ( 11.947 -0.000 -0.000) 11.947 3.556 ( 5.785 0.000 0.000) 5.785 3.568 ( 4.418 -0.000 -0.000) 4.418 3.620 ( 4.874 -0.000 -0.000) 4.874 3.640 ( 1.702 0.000 0.000) 1.702 3.686 ( -1.031 -0.000 -0.000) 1.031 3.696 ( -0.988 -0.000 -0.000) 0.988 3.723 ( -0.754 -0.000 -0.000) 0.754 3.876 ( 10.806 -0.000 -0.000) 10.806 3.947 ( 17.185 -0.000 -0.000) 17.185 4.122 ( 2.080 -0.000 -0.000) 2.080 4.486 ( -3.402 -0.000 -0.000) 3.402 4.513 ( 2.561 -0.000 -0.000) 2.561 4.585 ( 4.760 0.000 0.000) 4.760 5.080 ( -12.710 -0.000 -0.000) 12.710 5.250 ( -14.434 -0.000 -0.000) 14.434 5.985 ( -13.558 0.000 0.000) 13.558 6.219 ( -22.919 -0.000 -0.000) 22.919 6.525 ( 1.951 -0.000 -0.000) 1.951 6.576 ( 0.955 -0.000 -0.000) 0.955 6.764 ( -8.738 -0.000 -0.000) 8.738 6.769 ( 4.632 -0.000 -0.000) 4.632 6.952 ( -9.732 -0.000 -0.000) 9.732 7.045 ( -10.336 -0.000 -0.000) 10.336 7.694 ( 15.417 -0.000 -0.000) 15.417 7.703 ( 10.354 -0.000 -0.000) 10.354 7.895 ( 9.132 0.000 0.000) 9.132 7.955 ( 13.327 -0.000 -0.000) 13.327 8.296 ( -2.014 -0.000 -0.000) 2.014 8.632 ( -0.260 -0.000 -0.000) 0.260 8.693 ( 1.600 -0.000 -0.000) 1.600 8.855 ( -6.462 -0.000 -0.000) 6.462 8.965 ( -0.118 -0.000 -0.000) 0.118 9.379 ( -1.312 -0.000 -0.000) 1.312 9.399 ( -3.266 -0.000 -0.000) 3.266 9.513 ( -7.010 -0.000 -0.000) 7.010 11.834 ( 19.490 0.000 0.000) 19.490 12.582 ( -0.028 -0.000 -0.000) 0.028 13.488 ( -30.173 -0.000 -0.000) 30.173 15.517 ( 11.634 0.000 0.000) 11.634 15.709 ( 1.087 -0.000 -0.000) 1.087 15.767 ( 0.053 -0.000 -0.000) 0.053 19.005 ( -0.012 -0.000 -0.000) 0.012 19.397 ( -22.605 -0.000 -0.000) 22.605 22.874 ( 11.435 -0.000 -0.000) 11.435 22.974 ( 11.857 -0.000 -0.000) 11.857 23.303 ( 0.966 -0.000 -0.000) 0.966 23.530 ( -4.210 -0.000 -0.000) 4.210 ======================= Grid point 89 (14/29) ======================= q-point: (-0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.98e-04 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.753 ( 24.556 -0.000 -0.000) 24.556 0.753 ( 24.556 -0.000 -0.000) 24.556 1.103 ( -1.829 0.000 0.000) 1.829 1.644 ( 50.473 -0.000 -0.000) 50.473 1.917 ( 40.342 -0.000 -0.000) 40.342 1.917 ( 40.342 -0.000 -0.000) 40.342 2.800 ( 1.459 -0.000 -0.000) 1.459 2.903 ( -0.131 0.000 0.000) 0.131 2.903 ( -0.131 0.000 0.000) 0.131 2.933 ( -3.821 0.000 0.000) 3.821 2.933 ( -3.821 0.000 0.000) 3.821 2.969 ( -0.751 0.000 0.000) 0.751 3.342 ( 0.174 -0.000 -0.000) 0.174 3.377 ( 2.490 -0.000 -0.000) 2.490 3.383 ( -0.898 0.000 0.000) 0.898 3.400 ( 0.737 -0.000 -0.000) 0.737 3.400 ( 0.737 -0.000 -0.000) 0.737 3.423 ( 22.974 -0.000 -0.000) 22.974 3.616 ( -1.546 0.000 0.000) 1.546 3.616 ( -1.546 0.000 0.000) 1.546 3.973 ( 4.189 -0.000 -0.000) 4.189 4.584 ( -31.514 0.000 0.000) 31.514 4.584 ( -31.514 0.000 0.000) 31.514 4.846 ( -15.022 0.000 0.000) 15.022 5.289 ( -1.561 0.000 0.000) 1.561 5.289 ( -1.561 0.000 0.000) 1.561 5.360 ( -0.618 0.000 0.000) 0.618 6.199 ( 2.357 -0.000 -0.000) 2.357 6.199 ( 2.357 -0.000 -0.000) 2.357 6.202 ( 3.184 -0.000 -0.000) 3.184 6.228 ( 1.291 -0.000 -0.000) 1.291 6.428 ( 10.186 -0.000 -0.000) 10.186 6.428 ( 10.186 -0.000 -0.000) 10.186 7.363 ( -6.355 0.000 0.000) 6.355 7.363 ( -6.355 0.000 0.000) 6.355 7.450 ( -3.518 0.000 0.000) 3.518 7.450 ( -3.518 0.000 0.000) 3.518 7.546 ( 0.557 -0.000 -0.000) 0.557 7.745 ( -10.147 0.000 0.000) 10.147 8.039 ( 4.690 -0.000 -0.000) 4.690 8.039 ( 4.690 -0.000 -0.000) 4.690 8.355 ( -15.460 0.000 0.000) 15.460 8.650 ( 3.163 -0.000 -0.000) 3.163 8.724 ( 7.357 -0.000 -0.000) 7.357 8.724 ( 7.357 -0.000 -0.000) 7.357 9.477 ( 38.316 -0.000 -0.000) 38.316 9.798 ( -5.019 0.000 0.000) 5.019 9.798 ( -5.019 0.000 0.000) 5.019 9.802 ( -4.791 0.000 0.000) 4.791 14.067 ( -0.061 0.000 0.000) 0.061 14.067 ( -0.061 0.000 0.000) 0.061 14.578 ( -1.078 0.000 0.000) 1.078 14.873 ( 15.300 -0.000 -0.000) 15.300 16.900 ( -28.010 0.000 0.000) 28.010 19.789 ( 1.854 -0.000 -0.000) 1.854 19.789 ( 1.854 -0.000 -0.000) 1.854 22.289 ( 5.539 -0.000 -0.000) 5.539 22.517 ( -7.211 0.000 0.000) 7.211 23.355 ( -8.045 0.000 0.000) 8.045 23.564 ( 6.249 -0.000 -0.000) 6.249 ======================= Grid point 92 (15/29) ======================= q-point: ( 0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.98e-04 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.865 ( 0.714 0.714 3.022) 3.187 1.907 ( -1.408 -1.408 3.302) 3.856 2.589 ( 9.868 9.868 1.310) 14.017 2.674 ( 5.264 5.264 4.508) 8.703 2.818 ( 0.619 0.619 -4.895) 4.973 2.830 ( 0.006 0.006 -6.988) 6.988 2.937 ( -2.264 -2.264 2.265) 3.922 2.943 ( -1.392 -1.392 1.617) 2.547 2.996 ( -0.110 -0.110 -0.241) 0.287 3.271 ( 6.936 6.936 -4.680) 10.868 3.288 ( 2.762 2.762 -5.027) 6.366 3.377 ( -0.702 -0.702 2.788) 2.960 3.454 ( 9.973 9.973 -2.942) 14.407 3.595 ( 4.108 4.108 -5.996) 8.348 3.595 ( 2.726 2.726 2.082) 4.381 3.642 ( 2.213 2.213 -2.535) 4.027 3.652 ( 1.307 1.307 -1.990) 2.716 3.676 ( 1.185 1.185 11.849) 11.967 3.698 ( -0.996 -0.996 8.003) 8.126 3.798 ( -5.690 -5.690 2.968) 8.577 3.959 ( 10.342 10.342 -8.753) 17.044 4.098 ( 8.077 8.077 1.201) 11.486 4.197 ( 3.715 3.715 9.165) 10.564 4.386 ( -0.008 -0.008 -6.728) 6.728 4.481 ( 6.463 6.463 11.386) 14.600 4.780 ( -4.226 -4.226 -10.844) 12.382 4.991 ( -15.422 -15.422 -3.758) 22.132 5.063 ( -10.224 -10.224 3.555) 14.890 5.916 ( -7.240 -7.240 1.948) 10.423 5.985 ( -10.380 -10.380 1.726) 14.780 6.554 ( 1.368 1.368 1.053) 2.203 6.621 ( -2.661 -2.661 2.146) 4.332 6.645 ( -3.023 -3.023 -1.159) 4.430 6.841 ( -2.725 -2.725 -2.639) 4.670 6.858 ( -1.879 -1.879 1.468) 3.036 6.945 ( -5.937 -5.937 -1.728) 8.572 7.770 ( 8.420 8.420 0.875) 11.940 7.825 ( 7.485 7.485 6.457) 12.400 7.977 ( 2.189 2.189 -4.900) 5.796 8.127 ( 5.420 5.420 -6.271) 9.904 8.206 ( 3.042 3.042 -7.716) 8.834 8.601 ( 4.511 4.511 -2.995) 7.047 8.757 ( -3.303 -3.303 6.016) 7.617 8.779 ( -4.657 -4.657 7.943) 10.318 8.959 ( 0.555 0.555 3.629) 3.714 9.366 ( -1.966 -1.966 -1.410) 3.117 9.399 ( -2.853 -2.853 -3.348) 5.243 9.437 ( -4.159 -4.159 -2.025) 6.221 11.963 ( 20.661 20.661 27.007) 39.788 12.695 ( -7.822 -7.822 -26.570) 28.781 13.168 ( -18.494 -18.494 6.772) 27.017 15.526 ( 12.780 12.780 -3.893) 18.489 15.656 ( 4.016 4.016 -11.169) 12.530 15.913 ( -10.633 -10.633 14.918) 21.181 19.064 ( -4.234 -4.234 0.652) 6.023 19.158 ( -9.516 -9.516 0.614) 13.472 22.961 ( 6.770 6.770 -2.428) 9.878 23.087 ( 8.850 8.850 2.193) 12.706 23.274 ( 3.057 3.057 -11.142) 11.951 23.511 ( -5.825 -5.825 7.303) 11.009 ======================= Grid point 96 (16/29) ======================= q-point: (-0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.98e-04 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.155 ( 20.545 -8.089 -0.000) 22.080 1.247 ( 19.650 -17.113 -0.000) 26.057 1.332 ( -1.799 -31.774 -0.000) 31.825 2.343 ( 28.046 -8.264 -0.000) 29.238 2.440 ( 24.940 1.547 -0.000) 24.988 2.533 ( 29.664 -9.137 -0.000) 31.039 2.815 ( 1.487 0.998 -0.000) 1.790 2.881 ( -0.561 0.583 0.000) 0.810 2.906 ( 6.457 0.685 -0.000) 6.493 2.915 ( 2.459 0.090 -0.000) 2.461 2.975 ( 0.102 -3.815 -0.000) 3.816 3.048 ( 8.452 -12.212 -0.000) 14.852 3.324 ( -3.084 2.265 0.000) 3.827 3.353 ( 0.281 -0.786 -0.000) 0.835 3.391 ( 1.195 0.881 -0.000) 1.485 3.443 ( 2.255 -1.930 -0.000) 2.968 3.451 ( 0.415 -3.947 -0.000) 3.969 3.580 ( 0.214 1.142 0.000) 1.161 3.586 ( -1.525 0.843 0.000) 1.743 3.778 ( 13.114 -2.814 -0.000) 13.412 4.020 ( 5.227 4.354 -0.000) 6.803 4.080 ( -35.564 0.072 0.000) 35.564 4.097 ( -24.071 -1.376 0.000) 24.110 4.599 ( -18.700 -0.755 0.000) 18.715 5.044 ( -1.114 23.627 0.000) 23.653 5.217 ( -1.441 7.330 0.000) 7.471 5.424 ( -0.569 -3.775 -0.000) 3.817 6.031 ( 0.711 17.931 0.000) 17.945 6.261 ( 5.630 1.070 -0.000) 5.731 6.286 ( 3.165 -5.063 -0.000) 5.971 6.378 ( 5.901 -7.064 -0.000) 9.205 6.582 ( 8.101 -2.444 -0.000) 8.461 6.617 ( 6.515 -5.520 -0.000) 8.539 7.171 ( -6.717 11.846 0.000) 13.618 7.276 ( -4.732 0.579 0.000) 4.768 7.380 ( -4.602 1.402 0.000) 4.811 7.393 ( -3.547 -0.368 0.000) 3.566 7.499 ( 0.302 6.239 0.000) 6.246 7.643 ( -12.720 -7.569 0.000) 14.801 8.029 ( -1.463 4.931 0.000) 5.143 8.150 ( -17.153 -5.882 0.000) 18.133 8.168 ( 0.731 -11.413 -0.000) 11.437 8.727 ( 7.717 0.178 -0.000) 7.719 8.825 ( 10.708 3.588 -0.000) 11.293 8.858 ( 9.810 -0.459 -0.000) 9.821 9.669 ( -6.760 4.326 0.000) 8.026 9.698 ( -6.675 2.245 0.000) 7.043 9.732 ( -5.491 0.149 0.000) 5.493 10.219 ( 46.323 -13.910 -0.000) 48.366 13.804 ( -3.395 28.296 0.000) 28.499 14.066 ( -0.060 0.026 0.000) 0.066 14.633 ( -1.941 -9.215 -0.000) 9.418 15.160 ( 2.874 -15.400 -0.000) 15.666 16.556 ( -10.102 6.249 0.000) 11.878 19.644 ( 2.049 20.703 0.000) 20.804 19.823 ( 2.295 -0.328 -0.000) 2.318 22.358 ( -7.643 -10.929 -0.000) 13.336 22.523 ( -1.245 -7.700 -0.000) 7.800 23.226 ( -11.908 -2.590 0.000) 12.187 23.653 ( 8.213 2.439 -0.000) 8.567 ======================= Grid point 105 (17/29) ======================= q-point: (-0.38 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.98e-04 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.549 ( 14.149 -9.882 -0.000) 17.259 1.705 ( 14.594 -8.467 -0.000) 16.873 1.856 ( -1.242 -38.752 -0.000) 38.772 2.471 ( -5.214 3.175 0.000) 6.105 2.559 ( -1.871 -4.739 -0.000) 5.095 2.819 ( 0.666 0.867 -0.000) 1.093 2.890 ( -1.293 -7.375 -0.000) 7.488 2.938 ( 0.143 -1.535 -0.000) 1.541 3.001 ( -1.247 -5.277 -0.000) 5.423 3.066 ( 9.029 -8.704 -0.000) 12.541 3.103 ( -4.926 -0.137 0.000) 4.928 3.220 ( -7.639 -1.059 0.000) 7.713 3.359 ( 3.566 1.414 -0.000) 3.836 3.362 ( -9.839 -9.724 0.000) 13.834 3.407 ( -0.639 -2.625 -0.000) 2.702 3.498 ( 2.143 -1.097 -0.000) 2.407 3.518 ( 1.829 -4.134 -0.000) 4.521 3.561 ( -0.591 1.406 0.000) 1.525 3.623 ( 9.031 -4.429 -0.000) 10.059 3.711 ( 0.610 0.114 -0.000) 0.621 3.731 ( 1.539 -2.468 -0.000) 2.909 4.009 ( -0.007 -2.563 -0.000) 2.563 4.281 ( 19.874 -2.347 -0.000) 20.013 4.363 ( -14.745 -3.672 0.000) 15.196 4.614 ( -0.532 32.861 0.000) 32.865 5.030 ( -1.892 14.786 0.000) 14.906 5.450 ( -0.802 -1.526 -0.000) 1.724 5.725 ( 0.856 23.402 0.000) 23.418 6.375 ( 10.361 -0.652 -0.000) 10.382 6.399 ( 3.134 -3.174 -0.000) 4.460 6.543 ( 5.009 -2.812 -0.000) 5.744 6.721 ( 4.325 -3.474 -0.000) 5.548 6.745 ( 1.467 -2.549 -0.000) 2.941 6.897 ( -3.233 11.864 0.000) 12.296 7.214 ( -2.682 0.388 0.000) 2.710 7.288 ( -4.395 1.384 0.000) 4.608 7.380 ( -2.118 -3.582 -0.000) 4.161 7.409 ( 0.515 5.891 0.000) 5.914 7.543 ( -12.771 -4.165 0.000) 13.433 7.906 ( -3.003 5.506 0.000) 6.272 8.031 ( -16.086 -10.985 0.000) 19.478 8.350 ( -3.883 -15.016 -0.000) 15.510 8.841 ( 10.178 4.062 -0.000) 10.958 8.949 ( 11.534 1.194 -0.000) 11.596 9.006 ( 10.004 0.613 -0.000) 10.023 9.496 ( -6.390 5.181 0.000) 8.226 9.542 ( -7.361 4.299 0.000) 8.524 9.650 ( -4.455 0.478 0.000) 4.480 11.136 ( 44.717 -16.960 -0.000) 47.825 13.226 ( -10.668 34.247 0.000) 35.870 14.064 ( -0.035 0.026 0.000) 0.043 14.785 ( -3.654 -17.239 -0.000) 17.621 15.249 ( -23.671 -16.381 0.000) 28.786 16.497 ( 27.721 20.861 -0.000) 34.693 19.341 ( 2.548 21.981 0.000) 22.128 19.858 ( 1.970 0.115 -0.000) 1.974 22.396 ( -12.960 -14.940 0.000) 19.778 22.633 ( -1.577 -8.463 -0.000) 8.609 23.100 ( -14.070 -6.844 0.000) 15.646 23.723 ( 8.386 4.837 -0.000) 9.681 ======================= Grid point 106 (18/29) ======================= q-point: (-0.25 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.98e-04 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.507 ( -1.436 -25.738 25.738) 36.428 1.561 ( 16.754 -10.568 10.568) 22.451 1.567 ( 16.373 -9.725 9.725) 21.383 2.461 ( -1.905 1.405 -1.405) 2.753 2.552 ( -5.350 0.004 -0.004) 5.350 2.808 ( -0.858 1.233 -1.233) 1.943 2.889 ( 0.006 -1.266 1.266) 1.791 2.892 ( -1.226 0.247 -0.247) 1.275 2.948 ( 8.632 -9.057 9.057) 15.446 2.998 ( 3.901 -0.450 0.450) 3.953 3.130 ( -5.902 -0.385 0.385) 5.927 3.229 ( -12.516 -0.679 0.679) 12.553 3.249 ( -4.673 -7.729 7.729) 11.887 3.376 ( 0.690 -1.818 1.818) 2.661 3.401 ( 3.887 0.309 -0.309) 3.911 3.464 ( 2.319 -3.683 3.683) 5.701 3.498 ( 2.736 -1.831 1.831) 3.767 3.575 ( 2.751 0.207 -0.207) 2.767 3.591 ( -1.395 -0.641 0.641) 1.664 3.707 ( 2.537 -0.163 0.163) 2.548 3.722 ( 1.365 -0.705 0.705) 1.690 3.981 ( 1.638 -1.931 1.931) 3.184 4.272 ( 21.745 0.074 -0.074) 21.745 4.335 ( -16.699 -0.639 0.639) 16.724 4.894 ( -0.604 17.202 -17.202) 24.334 5.170 ( -1.827 5.466 -5.466) 7.943 5.402 ( -0.811 0.690 -0.690) 1.269 5.924 ( 1.126 15.275 -15.275) 21.631 6.342 ( 10.063 2.999 -2.999) 10.920 6.418 ( 5.958 1.898 -1.898) 6.534 6.428 ( 4.515 -4.593 4.593) 7.910 6.660 ( 2.774 -0.701 0.701) 2.945 6.758 ( 6.029 -3.080 3.080) 7.438 7.061 ( -4.939 5.876 -5.876) 9.667 7.132 ( -4.061 5.349 -5.349) 8.585 7.297 ( -5.207 2.131 -2.131) 6.017 7.356 ( -3.199 -3.046 3.046) 5.366 7.478 ( 1.347 2.222 -2.222) 3.419 7.551 ( -11.256 -8.883 8.883) 16.867 7.898 ( -17.918 -4.949 4.949) 19.237 8.029 ( -5.368 0.276 -0.276) 5.382 8.186 ( -3.333 -8.062 8.062) 11.878 8.867 ( 10.567 -0.364 0.364) 10.580 8.967 ( 10.486 2.532 -2.532) 11.080 9.001 ( 11.184 0.658 -0.658) 11.223 9.541 ( -7.333 3.310 -3.310) 8.699 9.585 ( -6.127 2.330 -2.330) 6.957 9.638 ( -5.841 1.021 -1.021) 6.017 11.007 ( 49.043 -10.007 10.007) 51.044 13.600 ( -9.367 21.442 -21.442) 31.738 13.944 ( 0.478 7.623 -7.623) 10.791 14.685 ( -4.139 -10.732 10.732) 15.732 15.103 ( -24.019 -15.499 15.499) 32.517 16.657 ( 29.389 9.243 -9.243) 32.165 19.619 ( 2.570 13.096 -13.096) 18.698 19.754 ( 2.508 7.004 -7.004) 10.217 22.276 ( -16.110 -13.816 13.816) 25.323 22.568 ( -1.586 -6.732 6.732) 9.652 23.047 ( -15.228 -3.095 3.095) 15.844 23.760 ( 8.455 2.390 -2.390) 9.106 ======================= Grid point 112 (19/29) ======================= q-point: (-0.50 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.98e-04 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.764 ( -0.636 -0.636 0.000) 0.900 1.873 ( 5.023 5.023 -0.000) 7.104 2.164 ( -3.257 -3.257 0.000) 4.606 2.496 ( -19.120 -19.120 0.000) 27.039 2.577 ( -0.785 -0.785 0.000) 1.110 2.785 ( -10.205 -10.205 0.000) 14.431 2.842 ( -7.301 -7.301 0.000) 10.324 2.953 ( -0.645 -0.645 0.000) 0.912 2.985 ( -5.276 -5.276 0.000) 7.461 3.025 ( -13.338 -13.338 0.000) 18.863 3.046 ( -2.919 -2.919 0.000) 4.128 3.151 ( -13.728 -13.728 0.000) 19.415 3.377 ( 1.380 1.380 -0.000) 1.952 3.426 ( -2.100 -2.100 0.000) 2.970 3.440 ( -1.253 -1.253 0.000) 1.773 3.501 ( -0.450 -0.450 0.000) 0.636 3.545 ( 1.130 1.130 -0.000) 1.598 3.589 ( -3.104 -3.104 0.000) 4.389 3.654 ( -6.315 -6.315 0.000) 8.931 3.891 ( 10.299 10.299 -0.000) 14.565 4.008 ( -3.551 -3.551 0.000) 5.022 4.061 ( 18.836 18.836 -0.000) 26.637 4.127 ( 17.291 17.291 -0.000) 24.453 4.291 ( -6.549 -6.549 0.000) 9.262 4.571 ( 7.173 7.173 -0.000) 10.144 4.806 ( 9.208 9.208 -0.000) 13.023 5.454 ( -0.991 -0.991 0.000) 1.401 5.516 ( 14.186 14.186 -0.000) 20.062 6.449 ( 0.902 0.902 -0.000) 1.276 6.542 ( 2.890 2.890 -0.000) 4.088 6.573 ( 2.798 2.798 -0.000) 3.957 6.646 ( 6.027 6.027 -0.000) 8.524 6.784 ( -0.862 -0.862 0.000) 1.219 6.867 ( -0.226 -0.226 0.000) 0.319 7.191 ( -0.721 -0.721 0.000) 1.020 7.240 ( -1.503 -1.503 0.000) 2.126 7.366 ( 2.915 2.915 -0.000) 4.123 7.409 ( -3.080 -3.080 0.000) 4.355 7.453 ( -7.758 -7.758 0.000) 10.971 7.829 ( 2.734 2.734 -0.000) 3.866 7.999 ( -15.336 -15.336 0.000) 21.689 8.441 ( -11.031 -11.031 0.000) 15.600 8.884 ( 8.550 8.550 -0.000) 12.092 9.060 ( 6.024 6.024 -0.000) 8.519 9.092 ( 6.123 6.123 -0.000) 8.659 9.390 ( -0.712 -0.712 0.000) 1.007 9.426 ( -1.797 -1.797 0.000) 2.541 9.610 ( -1.598 -1.598 0.000) 2.259 11.747 ( 13.735 13.735 -0.000) 19.424 12.740 ( 9.629 9.629 -0.000) 13.618 14.064 ( 0.001 0.001 -0.000) 0.002 14.977 ( -15.424 -15.424 0.000) 21.813 15.082 ( -18.718 -18.718 0.000) 26.471 16.585 ( 33.044 33.044 -0.000) 46.731 19.180 ( 10.813 10.813 -0.000) 15.291 19.872 ( 1.068 1.068 -0.000) 1.510 22.412 ( -14.298 -14.298 0.000) 20.221 22.689 ( -5.293 -5.293 0.000) 7.485 23.041 ( -12.327 -12.327 0.000) 17.433 23.750 ( 7.016 7.016 -0.000) 9.922 ======================= Grid point 114 (20/29) ======================= q-point: (-0.38 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.98e-04 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.837 ( 4.813 -9.342 16.270) 19.369 1.921 ( 10.317 -4.440 5.411) 12.467 1.948 ( 1.595 -25.053 8.802) 26.602 2.365 ( -9.847 -1.633 5.154) 11.234 2.524 ( -4.481 -10.671 1.396) 11.657 2.735 ( -27.903 -1.550 4.549) 28.314 2.785 ( -3.412 -2.391 -2.718) 4.975 2.839 ( -14.908 -4.549 0.375) 15.591 2.919 ( -6.520 -5.441 1.762) 8.673 2.940 ( -13.717 -8.409 0.711) 16.105 2.980 ( -7.747 -2.124 2.005) 8.280 3.016 ( -9.549 -2.759 -0.408) 9.948 3.401 ( 0.741 -0.933 2.331) 2.618 3.414 ( 1.887 -7.449 7.488) 10.729 3.438 ( 0.817 -1.306 2.191) 2.679 3.511 ( -1.691 -1.982 2.223) 3.425 3.545 ( -2.762 -4.634 1.224) 5.532 3.556 ( 0.801 -0.212 -0.093) 0.834 3.577 ( -2.769 -1.922 0.504) 3.408 3.979 ( 7.393 1.752 -0.349) 7.605 4.014 ( 12.331 4.356 -0.916) 13.110 4.095 ( 29.107 0.057 0.143) 29.108 4.209 ( -0.174 -4.036 -0.024) 4.040 4.550 ( 0.358 26.203 -7.481) 27.253 4.601 ( 19.456 0.877 0.620) 19.485 4.995 ( -1.357 13.818 -2.282) 14.071 5.389 ( -1.087 -0.736 -5.591) 5.743 5.695 ( 5.930 18.639 -11.513) 22.696 6.364 ( 5.585 6.184 -6.826) 10.772 6.513 ( 2.829 -0.970 -10.126) 10.559 6.589 ( 10.912 -2.206 -2.280) 11.364 6.692 ( 1.891 2.113 3.122) 4.217 6.839 ( 1.623 0.293 0.019) 1.650 6.870 ( -0.562 9.896 1.302) 9.997 7.076 ( -1.583 -1.182 -10.197) 10.386 7.187 ( -4.656 1.302 -6.751) 8.303 7.382 ( -1.794 -4.646 7.761) 9.222 7.496 ( -7.910 -4.030 12.551) 15.374 7.518 ( 1.221 -2.287 9.304) 9.658 7.786 ( -15.027 -12.983 1.506) 19.915 7.898 ( -6.779 2.138 1.921) 7.363 8.276 ( -7.855 -12.450 3.578) 15.150 8.993 ( 9.219 5.073 1.175) 10.588 9.087 ( 10.080 0.844 -3.791) 10.803 9.137 ( 8.893 3.208 -1.612) 9.590 9.398 ( -4.285 1.965 -1.502) 4.947 9.447 ( -4.910 4.598 0.152) 6.729 9.559 ( -3.928 -0.777 -3.993) 5.655 11.839 ( 41.609 -6.861 8.174) 42.956 13.004 ( -12.207 29.177 -10.272) 33.254 13.900 ( 0.662 1.533 -17.036) 17.117 14.802 ( -7.969 -17.481 11.521) 22.401 14.956 ( -24.944 -14.022 11.378) 30.794 16.959 ( 39.582 24.896 -10.091) 47.837 19.398 ( 6.787 18.791 -1.288) 20.021 19.746 ( 1.924 1.378 -16.854) 17.019 22.271 ( -18.322 -18.781 14.060) 29.767 22.645 ( -4.418 -8.734 7.668) 12.433 22.897 ( -15.553 -8.459 2.340) 17.858 23.822 ( 7.010 4.774 -2.202) 8.762 ======================= Grid point 123 (21/29) ======================= q-point: (-0.38 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.98e-04 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.003 ( -2.849 -2.849 0.490) 4.058 2.003 ( -1.276 -1.276 3.635) 4.058 2.123 ( -14.144 -14.144 14.144) 24.498 2.459 ( -10.625 -10.625 2.134) 15.176 2.459 ( -4.964 -4.964 13.455) 15.176 2.602 ( -14.649 -14.649 8.842) 22.525 2.602 ( -10.778 -10.778 16.585) 22.525 2.633 ( -15.015 -15.015 15.015) 26.007 2.749 ( 0.287 0.287 -0.287) 0.497 2.949 ( -1.641 -1.641 1.346) 2.683 2.949 ( -1.444 -1.444 1.739) 2.683 2.968 ( -1.906 -1.906 1.906) 3.302 3.448 ( -2.528 -2.528 0.122) 3.577 3.448 ( -0.924 -0.924 3.329) 3.577 3.457 ( 0.394 0.394 -0.394) 0.682 3.500 ( -4.171 -4.171 4.171) 7.224 3.553 ( -7.422 -7.422 7.422) 12.855 3.572 ( -0.154 -0.154 -0.072) 0.229 3.572 ( -0.003 -0.003 0.229) 0.229 4.025 ( -0.560 -0.560 -2.812) 2.921 4.025 ( 1.688 1.688 1.684) 2.921 4.343 ( 10.845 10.845 -10.845) 18.785 4.394 ( 7.609 7.609 -14.809) 18.306 4.394 ( 12.409 12.409 -5.209) 18.306 4.874 ( 1.274 1.274 -13.836) 13.953 4.874 ( 9.649 9.649 2.914) 13.953 5.318 ( 2.333 2.333 -2.333) 4.041 5.623 ( 13.209 13.209 -13.209) 22.879 6.391 ( 5.181 5.181 -10.025) 12.417 6.391 ( 8.411 8.411 -3.566) 12.417 6.703 ( 2.028 2.028 -2.028) 3.513 6.761 ( 0.480 0.480 -6.753) 6.787 6.761 ( 4.662 4.662 1.611) 6.787 6.966 ( 3.326 3.326 -3.326) 5.761 7.007 ( -1.947 -1.947 -7.156) 7.667 7.007 ( 4.122 4.122 4.981) 7.667 7.448 ( -6.320 -6.320 6.320) 10.947 7.584 ( -11.101 -11.101 4.035) 16.209 7.584 ( -6.390 -6.390 13.456) 16.209 7.752 ( -8.278 -8.278 -2.990) 12.082 7.752 ( -0.766 -0.766 12.034) 12.082 8.251 ( -8.154 -8.154 8.154) 14.123 9.130 ( 3.711 3.711 -3.711) 6.427 9.132 ( 4.129 4.129 -7.037) 9.144 9.132 ( 6.068 6.068 -3.160) 9.144 9.405 ( -0.452 -0.452 -1.983) 2.084 9.405 ( 1.172 1.172 1.264) 2.084 9.453 ( -0.022 -0.022 0.022) 0.038 12.526 ( -3.412 -3.412 -32.445) 32.801 12.526 ( 20.493 20.493 15.364) 32.801 13.762 ( 7.574 7.574 -7.574) 13.119 14.847 ( -15.463 -15.463 12.758) 25.318 14.847 ( -13.660 -13.660 16.365) 25.318 17.202 ( 28.167 28.167 -28.167) 48.787 19.524 ( 4.920 4.920 -15.667) 17.143 19.524 ( 12.085 12.085 -1.337) 17.143 22.246 ( -19.635 -19.635 19.635) 34.008 22.732 ( -11.428 -11.428 3.900) 16.626 22.732 ( -6.409 -6.409 13.938) 16.626 23.857 ( 4.637 4.637 -4.637) 8.032 ======================= Grid point 164 (22/29) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.98e-04 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.872 ( -0.000 -0.000 -0.000) 0.000 1.872 ( -0.000 -0.000 -0.000) 0.000 2.823 ( -1.727 -1.727 -1.727) 2.991 2.823 ( 0.855 0.855 0.855) 1.481 2.823 ( 0.872 0.872 0.872) 1.510 2.826 ( -3.870 -3.870 -3.870) 6.702 2.826 ( 1.916 1.916 1.916) 3.319 2.826 ( 1.953 1.953 1.953) 3.383 2.999 ( -0.000 -0.000 -0.000) 0.000 3.344 ( -0.627 -0.627 -0.627) 1.086 3.344 ( -0.615 -0.615 -0.615) 1.065 3.344 ( 1.242 1.242 1.242) 2.151 3.667 ( 0.000 0.000 0.000) 0.000 3.667 ( 0.000 0.000 0.000) 0.000 3.669 ( -0.192 -0.192 -0.192) 0.333 3.669 ( -0.189 -0.189 -0.189) 0.327 3.669 ( 0.381 0.381 0.381) 0.660 3.673 ( -1.592 -1.592 -1.592) 2.758 3.673 ( 0.789 0.789 0.789) 1.366 3.673 ( 0.804 0.804 0.804) 1.392 4.248 ( -0.000 -0.000 -0.000) 0.000 4.297 ( -7.725 -7.725 -7.725) 13.379 4.297 ( 3.825 3.825 3.825) 6.626 4.297 ( 3.899 3.899 3.899) 6.754 4.674 ( -0.000 -0.000 -0.000) 0.000 4.737 ( -5.123 -5.123 -5.123) 8.873 4.737 ( -5.026 -5.026 -5.026) 8.705 4.737 ( 10.149 10.149 10.149) 17.578 5.799 ( -0.000 -0.000 -0.000) 0.000 5.799 ( -0.000 -0.000 -0.000) 0.000 6.585 ( -0.904 -0.904 -0.904) 1.565 6.585 ( 0.447 0.447 0.447) 0.775 6.585 ( 0.456 0.456 0.456) 0.790 6.826 ( -1.714 -1.714 -1.714) 2.969 6.826 ( 0.849 0.849 0.849) 1.470 6.826 ( 0.865 0.865 0.865) 1.499 7.953 ( -3.336 -3.336 -3.336) 5.778 7.953 ( 1.652 1.652 1.652) 2.861 7.953 ( 1.684 1.684 1.684) 2.917 8.240 ( -0.000 -0.000 -0.000) 0.000 8.240 ( -0.000 -0.000 -0.000) 0.000 8.688 ( -1.714 -1.714 -1.714) 2.969 8.688 ( 0.849 0.849 0.849) 1.470 8.688 ( 0.865 0.865 0.865) 1.499 8.966 ( -0.000 -0.000 -0.000) 0.000 9.353 ( -0.600 -0.600 -0.600) 1.039 9.353 ( -0.589 -0.589 -0.589) 1.019 9.353 ( 1.188 1.188 1.188) 2.059 12.582 ( -9.815 -9.815 -9.815) 17.000 12.582 ( -9.629 -9.629 -9.629) 16.677 12.582 ( 19.444 19.444 19.444) 33.677 15.731 ( -1.108 -1.108 -1.108) 1.919 15.731 ( -1.087 -1.087 -1.087) 1.882 15.731 ( 2.194 2.194 2.194) 3.801 19.004 ( -0.000 -0.000 -0.000) 0.000 19.004 ( -0.000 -0.000 -0.000) 0.000 23.061 ( -0.000 -0.000 -0.000) 0.000 23.321 ( -3.338 -3.338 -3.338) 5.781 23.321 ( -3.274 -3.274 -3.274) 5.671 23.321 ( 6.612 6.612 6.612) 11.452 ======================= Grid point 171 (23/29) ======================= q-point: (-0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.98e-04 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.033 ( -2.766 0.000 0.000) 2.766 1.390 ( 18.263 -0.000 -0.000) 18.263 1.390 ( 18.263 -0.000 -0.000) 18.263 2.559 ( -4.581 0.000 0.000) 4.581 2.559 ( -4.581 0.000 0.000) 4.581 2.694 ( 12.816 -0.000 -0.000) 12.816 2.847 ( 1.538 -0.000 -0.000) 1.538 2.898 ( -0.362 0.000 0.000) 0.362 2.898 ( -0.362 0.000 0.000) 0.362 3.009 ( 9.667 -0.000 -0.000) 9.667 3.110 ( -7.095 0.000 0.000) 7.095 3.110 ( -7.095 0.000 0.000) 7.095 3.237 ( -12.829 0.000 0.000) 12.829 3.348 ( 0.246 -0.000 -0.000) 0.246 3.404 ( 2.977 -0.000 -0.000) 2.977 3.404 ( 2.977 -0.000 -0.000) 2.977 3.471 ( 3.646 -0.000 -0.000) 3.646 3.582 ( -1.436 0.000 0.000) 1.436 3.582 ( -1.436 0.000 0.000) 1.436 3.713 ( 1.231 -0.000 -0.000) 1.231 3.713 ( 1.231 -0.000 -0.000) 1.231 3.940 ( 5.826 -0.000 -0.000) 5.826 4.283 ( 20.152 -0.000 -0.000) 20.152 4.326 ( -16.676 0.000 0.000) 16.676 5.254 ( -1.213 0.000 0.000) 1.213 5.254 ( -1.213 0.000 0.000) 1.213 5.337 ( -0.880 0.000 0.000) 0.880 6.300 ( 4.554 -0.000 -0.000) 4.554 6.300 ( 4.554 -0.000 -0.000) 4.554 6.323 ( 4.624 -0.000 -0.000) 4.624 6.390 ( 10.543 -0.000 -0.000) 10.543 6.671 ( 5.900 -0.000 -0.000) 5.900 6.671 ( 5.900 -0.000 -0.000) 5.900 7.219 ( -3.461 0.000 0.000) 3.461 7.219 ( -3.461 0.000 0.000) 3.461 7.317 ( -5.216 0.000 0.000) 5.216 7.317 ( -5.216 0.000 0.000) 5.216 7.347 ( -14.614 0.000 0.000) 14.614 7.567 ( 0.787 -0.000 -0.000) 0.787 7.818 ( -19.300 0.000 0.000) 19.300 8.036 ( -4.742 0.000 0.000) 4.742 8.036 ( -4.742 0.000 0.000) 4.742 8.864 ( 11.009 -0.000 -0.000) 11.009 9.005 ( 10.254 -0.000 -0.000) 10.254 9.005 ( 10.254 -0.000 -0.000) 10.254 9.621 ( -6.240 0.000 0.000) 6.240 9.621 ( -6.240 0.000 0.000) 6.240 9.624 ( -6.806 0.000 0.000) 6.806 10.856 ( 52.381 -0.000 -0.000) 52.381 14.065 ( -0.049 0.000 0.000) 0.049 14.065 ( -0.049 0.000 0.000) 0.049 14.514 ( -3.781 0.000 0.000) 3.781 14.735 ( -32.955 0.000 0.000) 32.955 16.796 ( 32.491 -0.000 -0.000) 32.491 19.860 ( 2.791 -0.000 -0.000) 2.791 19.860 ( 2.791 -0.000 -0.000) 2.791 22.028 ( -19.824 0.000 0.000) 19.824 22.464 ( -1.505 0.000 0.000) 1.505 22.999 ( -16.012 0.000 0.000) 16.012 23.795 ( 8.405 -0.000 -0.000) 8.405 ======================= Grid point 180 (24/29) ======================= q-point: (-0.38 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.98e-04 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.266 ( -2.182 -32.580 -0.000) 32.653 1.651 ( 11.143 -5.033 -0.000) 12.227 1.743 ( 12.123 -14.197 -0.000) 18.669 2.395 ( -16.800 3.241 0.000) 17.109 2.419 ( -10.853 -1.693 0.000) 10.985 2.690 ( -30.266 0.206 0.000) 30.266 2.729 ( -30.320 -7.189 0.000) 31.161 2.785 ( -5.477 -3.999 0.000) 6.782 2.853 ( 0.712 1.350 0.000) 1.526 2.897 ( -9.880 -1.612 0.000) 10.011 2.916 ( -0.278 -1.621 -0.000) 1.645 2.978 ( -17.079 -2.696 0.000) 17.290 3.230 ( 8.846 -5.816 -0.000) 10.586 3.364 ( 0.212 -1.615 -0.000) 1.629 3.424 ( -0.503 0.626 0.000) 0.803 3.459 ( -1.804 -3.975 -0.000) 4.365 3.518 ( 2.148 0.631 -0.000) 2.239 3.563 ( -0.165 0.119 0.000) 0.203 3.564 ( 0.878 0.158 -0.000) 0.892 3.988 ( 2.231 0.056 -0.000) 2.232 4.076 ( 24.182 2.633 -0.000) 24.325 4.095 ( 36.013 0.066 -0.000) 36.014 4.159 ( -0.366 -2.397 -0.000) 2.424 4.583 ( 20.023 -0.314 -0.000) 20.025 5.021 ( -0.518 23.027 0.000) 23.033 5.177 ( -1.233 8.081 0.000) 8.175 5.395 ( -1.327 -3.965 -0.000) 4.181 6.102 ( 4.330 21.517 0.000) 21.948 6.405 ( 4.683 -3.549 -0.000) 5.876 6.522 ( 7.117 -2.591 -0.000) 7.574 6.582 ( 9.877 -4.004 -0.000) 10.658 6.737 ( 1.883 -0.759 -0.000) 2.030 6.750 ( 2.652 -1.804 -0.000) 3.207 7.020 ( -3.179 10.516 0.000) 10.986 7.179 ( -2.118 -0.171 0.000) 2.125 7.240 ( -4.095 0.601 0.000) 4.139 7.266 ( -4.953 -3.555 0.000) 6.097 7.298 ( -8.562 -6.719 0.000) 10.883 7.514 ( 0.727 6.597 0.000) 6.637 7.610 ( -16.228 -8.126 0.000) 18.149 7.921 ( -7.225 2.239 0.000) 7.564 8.048 ( -8.379 -12.585 -0.000) 15.119 9.029 ( 11.569 1.521 -0.000) 11.668 9.137 ( 9.773 0.956 -0.000) 9.820 9.148 ( 8.871 -0.367 -0.000) 8.879 9.476 ( -5.881 4.392 0.000) 7.340 9.507 ( -5.591 3.958 0.000) 6.850 9.570 ( -4.891 -1.842 0.000) 5.226 11.669 ( 49.602 -6.737 -0.000) 50.058 13.601 ( -13.462 37.040 0.000) 39.411 14.064 ( -0.023 0.011 0.000) 0.026 14.476 ( -14.743 -12.477 0.000) 19.315 14.581 ( -18.164 -21.488 0.000) 28.137 17.329 ( 48.771 13.665 -0.000) 50.649 19.722 ( 3.060 20.796 0.000) 21.020 19.897 ( 2.474 0.494 -0.000) 2.523 21.851 ( -24.580 -19.304 0.000) 31.254 22.467 ( -4.795 -6.742 -0.000) 8.273 22.781 ( -17.344 -4.366 0.000) 17.886 23.891 ( 6.936 2.407 -0.000) 7.341 ======================= Grid point 187 (25/29) ======================= q-point: (-0.50 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.98e-04 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 87 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.649 ( -10.884 -10.884 0.000) 15.392 1.845 ( -18.987 -18.987 0.000) 26.852 1.964 ( -3.465 -3.465 0.000) 4.901 2.007 ( -9.860 -9.860 0.000) 13.945 2.426 ( -10.435 -10.435 0.000) 14.757 2.479 ( -3.245 -3.245 0.000) 4.589 2.554 ( -17.801 -17.801 0.000) 25.174 2.609 ( -17.369 -17.369 0.000) 24.563 2.798 ( -6.379 -6.379 0.000) 9.021 2.848 ( 1.149 1.149 -0.000) 1.624 2.929 ( -0.933 -0.933 0.000) 1.320 2.949 ( -3.258 -3.258 0.000) 4.608 3.347 ( -2.338 -2.338 0.000) 3.306 3.391 ( -0.471 -0.471 0.000) 0.666 3.401 ( -1.297 -1.297 0.000) 1.834 3.475 ( -4.575 -4.575 0.000) 6.470 3.523 ( 1.811 1.811 -0.000) 2.562 3.563 ( 0.699 0.699 -0.000) 0.989 3.576 ( 0.947 0.947 -0.000) 1.339 3.997 ( 1.346 1.346 -0.000) 1.904 4.074 ( -1.145 -1.145 0.000) 1.619 4.375 ( 15.021 15.021 -0.000) 21.243 4.589 ( 13.859 13.859 -0.000) 19.599 4.624 ( 18.709 18.709 -0.000) 26.459 4.807 ( 7.736 7.736 -0.000) 10.940 5.041 ( 6.704 6.704 -0.000) 9.481 5.411 ( -1.889 -1.889 0.000) 2.671 5.940 ( 14.219 14.219 -0.000) 20.108 6.480 ( 1.027 1.027 -0.000) 1.453 6.616 ( 1.495 1.495 -0.000) 2.115 6.655 ( 2.353 2.353 -0.000) 3.327 6.750 ( -1.346 -1.346 0.000) 1.903 6.856 ( -1.109 -1.109 0.000) 1.569 6.869 ( 8.277 8.277 -0.000) 11.706 7.165 ( -0.896 -0.896 0.000) 1.267 7.202 ( -1.089 -1.089 0.000) 1.541 7.256 ( -5.164 -5.164 0.000) 7.302 7.273 ( -5.476 -5.476 0.000) 7.744 7.461 ( 3.477 3.477 -0.000) 4.917 7.565 ( -13.449 -13.449 0.000) 19.020 7.833 ( -2.519 -2.519 0.000) 3.562 8.089 ( -12.512 -12.512 0.000) 17.695 9.102 ( 6.925 6.925 -0.000) 9.794 9.247 ( 4.311 4.311 -0.000) 6.097 9.255 ( 6.095 6.095 -0.000) 8.619 9.367 ( -0.745 -0.745 0.000) 1.054 9.386 ( -0.573 -0.573 0.000) 0.810 9.545 ( -2.688 -2.688 0.000) 3.802 12.264 ( 20.221 20.221 -0.000) 28.597 13.038 ( 8.746 8.746 -0.000) 12.369 14.064 ( 0.002 0.002 -0.000) 0.003 14.466 ( -16.975 -16.975 0.000) 24.007 14.610 ( -14.100 -14.100 0.000) 19.940 17.631 ( 38.110 38.110 -0.000) 53.895 19.542 ( 12.570 12.570 -0.000) 17.777 19.912 ( 1.522 1.522 -0.000) 2.152 21.822 ( -25.520 -25.520 0.000) 36.091 22.497 ( -7.174 -7.174 0.000) 10.145 22.667 ( -12.537 -12.537 0.000) 17.730 23.924 ( 4.748 4.748 -0.000) 6.714 ======================= Grid point 189 (26/29) ======================= q-point: (-0.38 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.98e-04 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.450 ( -1.819 -26.170 26.170) 37.055 1.812 ( -12.931 -8.469 8.469) 17.626 1.816 ( -15.022 -9.174 9.174) 19.849 2.145 ( -14.009 -9.303 9.303) 19.219 2.150 ( -14.606 -9.935 9.935) 20.267 2.451 ( -6.427 0.101 -0.101) 6.428 2.462 ( -6.978 1.126 -1.126) 7.157 2.510 ( -29.805 0.250 -0.250) 29.807 2.731 ( -5.024 -3.038 3.038) 6.611 2.881 ( -0.323 -1.681 1.681) 2.400 2.913 ( -0.890 -1.005 1.005) 1.677 2.923 ( -1.533 -1.102 1.102) 2.186 3.333 ( 0.295 -3.755 3.755) 5.318 3.381 ( 0.205 -1.782 1.782) 2.528 3.416 ( -2.554 -0.995 0.995) 2.916 3.422 ( -2.982 -1.528 1.528) 3.682 3.536 ( 2.019 1.625 -1.625) 3.059 3.577 ( 1.045 0.215 -0.215) 1.088 3.579 ( 1.335 0.313 -0.313) 1.407 4.014 ( 1.912 0.039 -0.039) 1.913 4.059 ( -2.418 0.734 -0.734) 2.631 4.535 ( 25.836 4.274 -4.274) 26.534 4.553 ( 27.672 3.360 -3.360) 28.077 4.828 ( 8.784 5.361 -5.361) 11.604 4.918 ( 8.480 10.153 -10.153) 16.676 5.124 ( -1.310 6.628 -6.628) 9.465 5.366 ( -1.300 0.317 -0.317) 1.375 6.040 ( 7.585 14.957 -14.957) 22.471 6.508 ( 4.257 0.527 -0.527) 4.322 6.556 ( 2.881 2.292 -2.292) 4.336 6.707 ( 3.626 -2.710 2.710) 5.276 6.721 ( 4.029 0.155 -0.155) 4.035 6.824 ( -3.364 -2.031 2.031) 4.423 7.006 ( 3.396 2.346 -2.346) 4.748 7.069 ( 0.335 4.313 -4.313) 6.109 7.137 ( -4.484 3.525 -3.525) 6.705 7.268 ( -2.600 -5.126 5.126) 7.702 7.308 ( -4.906 -7.416 7.416) 11.579 7.425 ( -12.734 -4.480 4.480) 14.223 7.556 ( 3.655 -2.728 2.728) 5.314 7.774 ( -10.955 1.312 -1.312) 11.111 7.993 ( -9.133 -9.228 9.228) 15.929 9.183 ( 9.260 1.365 -1.365) 9.459 9.223 ( 6.636 2.143 -2.143) 7.295 9.286 ( 6.576 1.226 -1.226) 6.800 9.373 ( -2.250 1.362 -1.362) 2.962 9.451 ( -3.001 1.558 -1.558) 3.723 9.485 ( -4.299 0.733 -0.733) 4.422 12.394 ( 42.602 -4.537 4.537) 43.082 13.167 ( -18.564 22.053 -22.053) 36.295 13.965 ( 1.187 5.806 -5.806) 8.297 14.428 ( -14.228 -15.287 15.287) 25.880 14.474 ( -10.986 -9.423 9.423) 17.271 17.933 ( 47.052 19.684 -19.684) 54.670 19.729 ( 5.722 9.250 -9.250) 14.278 19.822 ( 1.857 7.556 -7.556) 10.845 21.623 ( -28.144 -21.279 21.279) 41.202 22.447 ( -5.228 -7.417 7.417) 11.720 22.567 ( -15.380 -4.429 4.429) 16.607 23.959 ( 4.668 2.309 -2.309) 5.697 ======================= Grid point 258 (27/29) ======================= q-point: (-0.38 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.98e-04 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( -2.114 0.000 0.000) 2.114 1.663 ( -13.703 0.000 0.000) 13.703 1.663 ( -13.703 0.000 0.000) 13.703 1.998 ( -22.940 0.000 0.000) 22.940 1.998 ( -22.940 0.000 0.000) 22.940 2.495 ( -4.122 0.000 0.000) 4.122 2.495 ( -4.122 0.000 0.000) 4.122 2.515 ( -31.998 0.000 0.000) 31.998 2.629 ( -7.553 0.000 0.000) 7.553 2.882 ( 0.835 -0.000 -0.000) 0.835 2.897 ( -0.120 0.000 0.000) 0.120 2.897 ( -0.120 0.000 0.000) 0.120 3.285 ( 3.216 -0.000 -0.000) 3.216 3.354 ( 0.174 -0.000 -0.000) 0.174 3.400 ( -2.330 0.000 0.000) 2.330 3.400 ( -2.330 0.000 0.000) 2.330 3.567 ( 2.568 -0.000 -0.000) 2.568 3.581 ( 1.397 -0.000 -0.000) 1.397 3.581 ( 1.397 -0.000 -0.000) 1.397 4.017 ( 2.108 -0.000 -0.000) 2.108 4.070 ( -2.185 0.000 0.000) 2.185 4.600 ( 31.257 -0.000 -0.000) 31.257 4.600 ( 31.257 -0.000 -0.000) 31.257 4.833 ( 14.482 -0.000 -0.000) 14.482 5.226 ( -0.065 0.000 0.000) 0.065 5.226 ( -0.065 0.000 0.000) 0.065 5.314 ( -0.626 0.000 0.000) 0.626 6.443 ( 3.190 -0.000 -0.000) 3.190 6.445 ( 4.476 -0.000 -0.000) 4.476 6.445 ( 4.476 -0.000 -0.000) 4.476 6.691 ( 4.544 -0.000 -0.000) 4.544 6.738 ( -1.470 0.000 0.000) 1.470 6.738 ( -1.470 0.000 0.000) 1.470 7.082 ( 0.049 -0.000 -0.000) 0.049 7.153 ( -0.986 0.000 0.000) 0.986 7.153 ( -0.986 0.000 0.000) 0.986 7.195 ( -2.341 0.000 0.000) 2.341 7.195 ( -2.341 0.000 0.000) 2.341 7.339 ( -12.203 0.000 0.000) 12.203 7.587 ( 0.556 -0.000 -0.000) 0.556 7.798 ( -10.289 0.000 0.000) 10.289 7.798 ( -10.289 0.000 0.000) 10.289 9.217 ( 11.436 -0.000 -0.000) 11.436 9.255 ( 6.421 -0.000 -0.000) 6.421 9.255 ( 6.421 -0.000 -0.000) 6.421 9.445 ( -4.832 0.000 0.000) 4.832 9.477 ( -3.446 0.000 0.000) 3.446 9.477 ( -3.446 0.000 0.000) 3.446 12.318 ( 44.357 -0.000 -0.000) 44.357 13.639 ( -32.910 0.000 0.000) 32.910 14.064 ( -0.008 0.000 0.000) 0.008 14.064 ( -0.008 0.000 0.000) 0.008 14.325 ( -9.689 0.000 0.000) 9.689 18.234 ( 58.078 -0.000 -0.000) 58.078 19.936 ( 2.112 -0.000 -0.000) 2.112 19.936 ( 2.112 -0.000 -0.000) 2.112 21.229 ( -35.903 0.000 0.000) 35.903 22.334 ( -5.675 0.000 0.000) 5.675 22.499 ( -15.913 0.000 0.000) 15.913 23.992 ( 4.615 -0.000 -0.000) 4.615 ======================= Grid point 267 (28/29) ======================= q-point: (-0.50 0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.98e-04 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.191 ( -15.735 -15.735 0.000) 22.253 1.249 ( -18.943 -18.943 0.000) 26.789 1.429 ( -26.262 -26.262 0.000) 37.139 1.909 ( -0.448 -0.448 0.000) 0.633 2.080 ( -10.775 -10.775 0.000) 15.238 2.098 ( -12.264 -12.264 0.000) 17.345 2.446 ( 1.486 1.486 -0.000) 2.101 2.467 ( 0.727 0.727 -0.000) 1.029 2.592 ( -6.795 -6.795 0.000) 9.610 2.880 ( 0.914 0.914 -0.000) 1.293 2.899 ( -0.506 -0.506 0.000) 0.715 2.904 ( -0.660 -0.660 0.000) 0.933 3.310 ( -0.426 -0.426 0.000) 0.602 3.369 ( -0.752 -0.752 0.000) 1.064 3.369 ( -0.807 -0.807 0.000) 1.141 3.384 ( -1.904 -1.904 0.000) 2.693 3.580 ( 1.665 1.665 -0.000) 2.355 3.592 ( 0.909 0.909 -0.000) 1.286 3.598 ( 0.523 0.523 -0.000) 0.740 4.039 ( 1.167 1.167 -0.000) 1.651 4.053 ( 0.004 0.004 -0.000) 0.006 4.841 ( 13.933 13.933 -0.000) 19.704 4.917 ( 8.371 8.371 -0.000) 11.839 4.987 ( 4.326 4.326 -0.000) 6.118 5.100 ( 12.943 12.943 -0.000) 18.304 5.202 ( 4.758 4.758 -0.000) 6.729 5.349 ( -2.251 -2.251 0.000) 3.184 6.315 ( 10.737 10.737 -0.000) 15.185 6.497 ( 0.027 0.027 -0.000) 0.039 6.600 ( -3.349 -3.349 0.000) 4.737 6.694 ( 0.394 0.394 -0.000) 0.557 6.713 ( -1.084 -1.084 0.000) 1.533 6.754 ( -4.633 -4.633 0.000) 6.552 7.080 ( 5.534 5.534 -0.000) 7.827 7.149 ( -0.041 -0.041 0.000) 0.057 7.167 ( -1.143 -1.143 0.000) 1.616 7.171 ( -0.996 -0.996 0.000) 1.408 7.177 ( -0.599 -0.599 0.000) 0.846 7.259 ( -7.087 -7.087 0.000) 10.023 7.555 ( 2.608 2.608 -0.000) 3.688 7.702 ( -5.589 -5.589 0.000) 7.904 7.753 ( -9.631 -9.631 0.000) 13.620 9.283 ( 5.094 5.094 -0.000) 7.205 9.340 ( 2.113 2.113 -0.000) 2.988 9.356 ( 0.155 0.155 -0.000) 0.219 9.383 ( 2.516 2.516 -0.000) 3.558 9.393 ( 0.784 0.784 -0.000) 1.109 9.463 ( -2.730 -2.730 0.000) 3.861 12.831 ( 16.951 16.951 -0.000) 23.972 13.158 ( -0.600 -0.600 0.000) 0.849 14.064 ( 0.001 0.001 -0.000) 0.002 14.123 ( -5.668 -5.668 0.000) 8.016 14.248 ( -10.521 -10.521 0.000) 14.879 18.771 ( 39.582 39.582 -0.000) 55.977 19.851 ( 7.830 7.830 -0.000) 11.073 19.952 ( 1.085 1.085 -0.000) 1.534 20.958 ( -33.230 -33.230 0.000) 46.994 22.312 ( -4.959 -4.959 0.000) 7.014 22.357 ( -7.986 -7.986 0.000) 11.294 24.026 ( 2.273 2.273 -0.000) 3.215 ======================= Grid point 348 (29/29) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.98e-04 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 19 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.924 ( 0.000 0.000 0.000) 0.000 0.924 ( -0.000 0.000 0.000) 0.000 0.924 ( 0.000 0.000 0.000) 0.000 1.907 ( -0.000 0.000 0.000) 0.000 1.907 ( -0.000 0.000 0.000) 0.000 1.907 ( -0.000 0.000 0.000) 0.000 2.481 ( -0.000 0.000 0.000) 0.000 2.481 ( -0.000 0.000 0.000) 0.000 2.481 ( -0.000 0.000 0.000) 0.000 2.894 ( -0.000 0.000 0.000) 0.000 2.894 ( -0.000 0.000 0.000) 0.000 2.894 ( -0.000 0.000 0.000) 0.000 3.306 ( -0.000 0.000 0.000) 0.000 3.357 ( -0.000 0.000 0.000) 0.000 3.357 ( -0.000 0.000 0.000) 0.000 3.357 ( -0.000 0.000 0.000) 0.000 3.606 ( -0.000 0.000 0.000) 0.000 3.606 ( -0.000 0.000 0.000) 0.000 3.606 ( -0.000 0.000 0.000) 0.000 4.056 ( -0.000 0.000 0.000) 0.000 4.056 ( -0.000 0.000 0.000) 0.000 5.050 ( 0.000 -0.000 -0.000) 0.000 5.050 ( 0.000 -0.000 -0.000) 0.000 5.050 ( -0.000 0.000 0.000) 0.000 5.305 ( -0.000 0.000 0.000) 0.000 5.305 ( -0.000 0.000 0.000) 0.000 5.305 ( -0.000 0.000 0.000) 0.000 6.491 ( 0.000 -0.000 0.000) 0.000 6.491 ( -0.000 0.000 0.000) 0.000 6.491 ( 0.000 -0.000 0.000) 0.000 6.696 ( -0.000 0.000 0.000) 0.000 6.696 ( -0.000 0.000 0.000) 0.000 6.696 ( -0.000 0.000 0.000) 0.000 7.155 ( -0.000 0.000 0.000) 0.000 7.155 ( -0.000 0.000 0.000) 0.000 7.155 ( -0.000 0.000 0.000) 0.000 7.168 ( -0.000 0.000 0.000) 0.000 7.168 ( -0.000 0.000 0.000) 0.000 7.168 ( -0.000 0.000 0.000) 0.000 7.596 ( -0.000 -0.000 0.000) 0.000 7.596 ( -0.000 0.000 0.000) 0.000 7.596 ( -0.000 0.000 0.000) 0.000 9.371 ( 0.000 0.000 0.000) 0.000 9.371 ( -0.000 0.000 0.000) 0.000 9.371 ( -0.000 0.000 0.000) 0.000 9.409 ( -0.000 0.000 0.000) 0.000 9.409 ( -0.000 0.000 0.000) 0.000 9.409 ( -0.000 0.000 0.000) 0.000 13.118 ( -0.000 0.000 0.000) 0.000 13.118 ( -0.000 0.000 0.000) 0.000 14.064 ( -0.000 0.000 0.000) 0.000 14.064 ( -0.000 0.000 0.000) 0.000 14.064 ( -0.000 0.000 0.000) 0.000 19.853 ( -0.000 0.000 0.000) 0.000 19.969 ( 0.000 0.000 -0.000) 0.000 19.969 ( -0.000 0.000 0.000) 0.000 19.969 ( 0.000 0.000 -0.000) 0.000 22.235 ( 0.000 -0.000 -0.000) 0.000 22.235 ( -0.000 0.000 0.000) 0.000 24.059 ( -0.000 0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/30720 10.0 515.216 515.216 515.216 0.000 -0.000 -0.000 3/30720 20.0 53.896 53.896 53.896 0.000 -0.000 -0.000 3/30720 30.0 21.927 21.927 21.927 0.000 -0.000 -0.000 3/30720 40.0 13.801 13.801 13.801 0.000 -0.000 -0.000 3/30720 50.0 10.182 10.182 10.182 0.000 -0.000 -0.000 3/30720 60.0 8.132 8.132 8.132 0.000 -0.000 -0.000 3/30720 70.0 6.813 6.813 6.813 0.000 -0.000 -0.000 3/30720 80.0 5.896 5.896 5.896 0.000 -0.000 -0.000 3/30720 90.0 5.222 5.222 5.222 0.000 -0.000 -0.000 3/30720 100.0 4.705 4.705 4.705 0.000 -0.000 -0.000 3/30720 110.0 4.295 4.295 4.295 0.000 -0.000 -0.000 3/30720 120.0 3.961 3.961 3.961 0.000 -0.000 -0.000 3/30720 130.0 3.683 3.683 3.683 0.000 -0.000 -0.000 3/30720 140.0 3.447 3.447 3.447 0.000 -0.000 -0.000 3/30720 150.0 3.244 3.244 3.244 0.000 -0.000 -0.000 3/30720 160.0 3.068 3.068 3.068 0.000 -0.000 -0.000 3/30720 170.0 2.912 2.912 2.912 0.000 -0.000 -0.000 3/30720 180.0 2.773 2.773 2.773 0.000 -0.000 -0.000 3/30720 190.0 2.648 2.648 2.648 0.000 -0.000 -0.000 3/30720 200.0 2.535 2.535 2.535 0.000 -0.000 -0.000 3/30720 210.0 2.433 2.433 2.433 0.000 -0.000 -0.000 3/30720 220.0 2.339 2.339 2.339 0.000 -0.000 -0.000 3/30720 230.0 2.252 2.252 2.252 0.000 -0.000 -0.000 3/30720 240.0 2.172 2.172 2.172 0.000 -0.000 -0.000 3/30720 250.0 2.098 2.098 2.098 0.000 -0.000 -0.000 3/30720 260.0 2.029 2.029 2.029 0.000 -0.000 -0.000 3/30720 270.0 1.965 1.965 1.965 0.000 -0.000 -0.000 3/30720 280.0 1.904 1.904 1.904 0.000 -0.000 -0.000 3/30720 290.0 1.848 1.848 1.848 0.000 -0.000 -0.000 3/30720 300.0 1.794 1.794 1.794 0.000 -0.000 -0.000 3/30720 310.0 1.744 1.744 1.744 0.000 -0.000 -0.000 3/30720 320.0 1.697 1.697 1.697 0.000 -0.000 -0.000 3/30720 330.0 1.652 1.652 1.652 0.000 -0.000 -0.000 3/30720 340.0 1.609 1.609 1.609 0.000 -0.000 -0.000 3/30720 350.0 1.568 1.568 1.568 0.000 -0.000 -0.000 3/30720 360.0 1.530 1.530 1.530 0.000 -0.000 -0.000 3/30720 370.0 1.493 1.493 1.493 0.000 -0.000 -0.000 3/30720 380.0 1.458 1.458 1.458 0.000 -0.000 -0.000 3/30720 390.0 1.425 1.425 1.425 0.000 -0.000 -0.000 3/30720 400.0 1.393 1.393 1.393 0.000 -0.000 -0.000 3/30720 410.0 1.362 1.362 1.362 0.000 -0.000 -0.000 3/30720 420.0 1.333 1.333 1.333 0.000 -0.000 -0.000 3/30720 430.0 1.305 1.305 1.305 0.000 -0.000 -0.000 3/30720 440.0 1.278 1.278 1.278 0.000 -0.000 -0.000 3/30720 450.0 1.252 1.252 1.252 0.000 -0.000 -0.000 3/30720 460.0 1.227 1.227 1.227 0.000 -0.000 -0.000 3/30720 470.0 1.203 1.203 1.203 0.000 -0.000 -0.000 3/30720 480.0 1.180 1.180 1.180 0.000 -0.000 -0.000 3/30720 490.0 1.158 1.158 1.158 0.000 -0.000 -0.000 3/30720 500.0 1.137 1.137 1.137 0.000 -0.000 -0.000 3/30720 510.0 1.116 1.116 1.116 0.000 -0.000 -0.000 3/30720 520.0 1.096 1.096 1.096 0.000 -0.000 -0.000 3/30720 530.0 1.077 1.077 1.077 0.000 -0.000 -0.000 3/30720 540.0 1.059 1.059 1.059 0.000 -0.000 -0.000 3/30720 550.0 1.041 1.041 1.041 0.000 -0.000 -0.000 3/30720 560.0 1.023 1.023 1.023 0.000 -0.000 -0.000 3/30720 570.0 1.007 1.007 1.007 0.000 -0.000 -0.000 3/30720 580.0 0.990 0.990 0.990 0.000 -0.000 -0.000 3/30720 590.0 0.975 0.975 0.975 0.000 -0.000 -0.000 3/30720 600.0 0.959 0.959 0.959 0.000 -0.000 -0.000 3/30720 610.0 0.945 0.945 0.945 0.000 -0.000 -0.000 3/30720 620.0 0.930 0.930 0.930 0.000 -0.000 -0.000 3/30720 630.0 0.916 0.916 0.916 0.000 -0.000 -0.000 3/30720 640.0 0.903 0.903 0.903 0.000 -0.000 -0.000 3/30720 650.0 0.890 0.890 0.890 0.000 -0.000 -0.000 3/30720 660.0 0.877 0.877 0.877 0.000 -0.000 -0.000 3/30720 670.0 0.865 0.865 0.865 0.000 -0.000 -0.000 3/30720 680.0 0.852 0.852 0.852 0.000 -0.000 -0.000 3/30720 690.0 0.841 0.841 0.841 0.000 -0.000 -0.000 3/30720 700.0 0.829 0.829 0.829 0.000 -0.000 -0.000 3/30720 710.0 0.818 0.818 0.818 0.000 -0.000 -0.000 3/30720 720.0 0.807 0.807 0.807 0.000 -0.000 -0.000 3/30720 730.0 0.797 0.797 0.797 0.000 -0.000 -0.000 3/30720 740.0 0.786 0.786 0.786 0.000 -0.000 -0.000 3/30720 750.0 0.776 0.776 0.776 0.000 -0.000 -0.000 3/30720 760.0 0.767 0.767 0.767 0.000 -0.000 -0.000 3/30720 770.0 0.757 0.757 0.757 0.000 -0.000 -0.000 3/30720 780.0 0.748 0.748 0.748 0.000 -0.000 -0.000 3/30720 790.0 0.739 0.739 0.739 0.000 -0.000 -0.000 3/30720 800.0 0.730 0.730 0.730 0.000 -0.000 -0.000 3/30720 810.0 0.721 0.721 0.721 0.000 -0.000 -0.000 3/30720 820.0 0.713 0.713 0.713 0.000 -0.000 -0.000 3/30720 830.0 0.704 0.704 0.704 0.000 -0.000 -0.000 3/30720 840.0 0.696 0.696 0.696 0.000 -0.000 -0.000 3/30720 850.0 0.689 0.689 0.689 0.000 -0.000 -0.000 3/30720 860.0 0.681 0.681 0.681 0.000 -0.000 -0.000 3/30720 870.0 0.673 0.673 0.673 0.000 -0.000 -0.000 3/30720 880.0 0.666 0.666 0.666 0.000 -0.000 -0.000 3/30720 890.0 0.659 0.659 0.659 0.000 -0.000 -0.000 3/30720 900.0 0.652 0.652 0.652 0.000 -0.000 -0.000 3/30720 910.0 0.645 0.645 0.645 0.000 -0.000 -0.000 3/30720 920.0 0.638 0.638 0.638 0.000 -0.000 -0.000 3/30720 930.0 0.631 0.631 0.631 0.000 -0.000 -0.000 3/30720 940.0 0.625 0.625 0.625 0.000 -0.000 -0.000 3/30720 950.0 0.618 0.618 0.618 0.000 -0.000 -0.000 3/30720 960.0 0.612 0.612 0.612 0.000 -0.000 -0.000 3/30720 970.0 0.606 0.606 0.606 0.000 -0.000 -0.000 3/30720 980.0 0.600 0.600 0.600 0.000 -0.000 -0.000 3/30720 990.0 0.594 0.594 0.594 0.000 -0.000 -0.000 3/30720 1000.0 0.588 0.588 0.588 0.000 -0.000 -0.000 3/30720 Thermal conductivity related properties were written into "kappa-m888.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 01:49:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|