----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 04:51:19]------------------------- 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. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.235722839999999 4.235722839999999 b 4.235722839999999 0.000000000000000 4.235722839999999 c 4.235722839999999 4.235722839999999 0.000000000000000 Atomic positions (fractional): *1 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 2 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 *3 Al 0.50000000000000 0.50000000000000 0.50000000000000 26.982 *4 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 *5 H 0.28972117783299 0.71027882216701 0.71027882216701 1.008 6 H 0.28972117783299 0.28972117783298 0.71027882216701 1.008 7 H 0.71027882216701 0.71027882216701 0.28972117783299 1.008 8 H 0.28972117783299 0.71027882216701 0.28972117783298 1.008 9 H 0.71027882216701 0.28972117783299 0.71027882216701 1.008 10 H 0.71027882216701 0.28972117783299 0.28972117783299 1.008 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.471445679999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.471445679999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.471445679999999 Atomic positions (fractional): *1 Rb 0.25000000000000 0.25000000000000 0.75000000000000 85.468 > 1 2 Rb 0.25000000000000 0.75000000000000 0.75000000000000 85.468 > 2 3 Rb 0.25000000000000 0.75000000000000 0.25000000000000 85.468 > 1 4 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 > 2 5 Rb 0.75000000000000 0.25000000000000 0.25000000000000 85.468 > 1 6 Rb 0.75000000000000 0.75000000000000 0.25000000000000 85.468 > 2 7 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 > 1 8 Rb 0.75000000000000 0.25000000000000 0.75000000000000 85.468 > 2 *9 Al 0.50000000000000 0.00000000000000 0.00000000000000 26.982 > 3 10 Al 0.50000000000000 0.50000000000000 0.50000000000000 26.982 > 3 11 Al 0.00000000000000 0.00000000000000 0.50000000000000 26.982 > 3 12 Al 0.00000000000000 0.50000000000000 0.00000000000000 26.982 > 3 *13 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 > 4 14 Tl 0.00000000000000 0.50000000000000 0.50000000000000 204.383 > 4 15 Tl 0.50000000000000 0.00000000000000 0.50000000000000 204.383 > 4 16 Tl 0.50000000000000 0.50000000000000 0.00000000000000 204.383 > 4 *17 H 0.71027882216701 0.00000000000000 0.00000000000000 1.008 > 5 18 H 0.50000000000000 0.00000000000000 0.78972117783299 1.008 > 6 19 H 0.00000000000000 0.00000000000000 0.71027882216701 1.008 > 7 20 H 0.50000000000000 0.78972117783299 0.00000000000000 1.008 > 8 21 H 0.50000000000000 0.21027882216701 0.00000000000000 1.008 > 9 22 H 0.28972117783299 0.00000000000000 0.00000000000000 1.008 > 10 23 H 0.71027882216701 0.50000000000000 0.50000000000000 1.008 > 5 24 H 0.50000000000000 0.50000000000000 0.28972117783299 1.008 > 6 25 H 0.00000000000000 0.50000000000000 0.21027882216701 1.008 > 7 26 H 0.50000000000000 0.28972117783299 0.50000000000000 1.008 > 8 27 H 0.50000000000000 0.71027882216701 0.50000000000000 1.008 > 9 28 H 0.28972117783299 0.50000000000000 0.50000000000000 1.008 > 10 29 H 0.21027882216701 0.00000000000000 0.50000000000000 1.008 > 5 30 H 0.00000000000000 0.00000000000000 0.28972117783299 1.008 > 6 31 H 0.50000000000000 0.00000000000000 0.21027882216701 1.008 > 7 32 H 0.00000000000000 0.78972117783299 0.50000000000000 1.008 > 8 33 H 0.00000000000000 0.21027882216701 0.50000000000000 1.008 > 9 34 H 0.78972117783299 0.00000000000000 0.50000000000000 1.008 > 10 35 H 0.21027882216701 0.50000000000000 0.00000000000000 1.008 > 5 36 H 0.00000000000000 0.50000000000000 0.78972117783299 1.008 > 6 37 H 0.50000000000000 0.50000000000000 0.71027882216701 1.008 > 7 38 H 0.00000000000000 0.28972117783299 0.00000000000000 1.008 > 8 39 H 0.00000000000000 0.71027882216701 0.00000000000000 1.008 > 9 40 H 0.78972117783299 0.50000000000000 0.00000000000000 1.008 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.471445679999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.471445679999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.471445679999999 Atomic positions (fractional): *1 Rb 0.25000000000000 0.25000000000000 0.75000000000000 85.468 > 1 2 Rb 0.25000000000000 0.75000000000000 0.75000000000000 85.468 > 2 3 Rb 0.25000000000000 0.75000000000000 0.25000000000000 85.468 > 1 4 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 > 2 5 Rb 0.75000000000000 0.25000000000000 0.25000000000000 85.468 > 1 6 Rb 0.75000000000000 0.75000000000000 0.25000000000000 85.468 > 2 7 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 > 1 8 Rb 0.75000000000000 0.25000000000000 0.75000000000000 85.468 > 2 *9 Al 0.50000000000000 0.00000000000000 0.00000000000000 26.982 > 3 10 Al 0.50000000000000 0.50000000000000 0.50000000000000 26.982 > 3 11 Al 0.00000000000000 0.00000000000000 0.50000000000000 26.982 > 3 12 Al 0.00000000000000 0.50000000000000 0.00000000000000 26.982 > 3 *13 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 > 4 14 Tl 0.00000000000000 0.50000000000000 0.50000000000000 204.383 > 4 15 Tl 0.50000000000000 0.00000000000000 0.50000000000000 204.383 > 4 16 Tl 0.50000000000000 0.50000000000000 0.00000000000000 204.383 > 4 *17 H 0.71027882216701 0.00000000000000 0.00000000000000 1.008 > 5 18 H 0.50000000000000 0.00000000000000 0.78972117783299 1.008 > 6 19 H 0.00000000000000 0.00000000000000 0.71027882216701 1.008 > 7 20 H 0.50000000000000 0.78972117783299 0.00000000000000 1.008 > 8 21 H 0.50000000000000 0.21027882216701 0.00000000000000 1.008 > 9 22 H 0.28972117783299 0.00000000000000 0.00000000000000 1.008 > 10 23 H 0.71027882216701 0.50000000000000 0.50000000000000 1.008 > 5 24 H 0.50000000000000 0.50000000000000 0.28972117783299 1.008 > 6 25 H 0.00000000000000 0.50000000000000 0.21027882216701 1.008 > 7 26 H 0.50000000000000 0.28972117783299 0.50000000000000 1.008 > 8 27 H 0.50000000000000 0.71027882216701 0.50000000000000 1.008 > 9 28 H 0.28972117783299 0.50000000000000 0.50000000000000 1.008 > 10 29 H 0.21027882216701 0.00000000000000 0.50000000000000 1.008 > 5 30 H 0.00000000000000 0.00000000000000 0.28972117783299 1.008 > 6 31 H 0.50000000000000 0.00000000000000 0.21027882216701 1.008 > 7 32 H 0.00000000000000 0.78972117783299 0.50000000000000 1.008 > 8 33 H 0.00000000000000 0.21027882216701 0.50000000000000 1.008 > 9 34 H 0.78972117783299 0.00000000000000 0.50000000000000 1.008 > 10 35 H 0.21027882216701 0.50000000000000 0.00000000000000 1.008 > 5 36 H 0.00000000000000 0.50000000000000 0.78972117783299 1.008 > 6 37 H 0.50000000000000 0.50000000000000 0.71027882216701 1.008 > 7 38 H 0.00000000000000 0.28972117783299 0.00000000000000 1.008 > 8 39 H 0.00000000000000 0.71027882216701 0.00000000000000 1.008 > 9 40 H 0.78972117783299 0.50000000000000 0.00000000000000 1.008 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.5370514 0.0000000 0.0000000 0.0000000 6.5370514 0.0000000 0.0000000 0.0000000 6.5370514 -------------------------- Born effective charges -------------------------- 1 Rb 1.2117402 0.0000000 0.0000000 0.0000000 1.2117402 0.0000000 0.0000000 0.0000000 1.2117402 2 Rb 1.2117402 0.0000000 0.0000000 0.0000000 1.2117402 0.0000000 0.0000000 0.0000000 1.2117402 3 Al 3.8127154 0.0000000 0.0000000 0.0000000 3.8127154 0.0000000 0.0000000 0.0000000 3.8127154 4 Tl 1.5798875 0.0000000 0.0000000 0.0000000 1.5798875 0.0000000 0.0000000 0.0000000 1.5798875 5 H -2.3143176 0.0000000 0.0000000 0.0000000 -0.7968620 0.0000000 0.0000000 0.0000000 -0.7968620 6 H -0.7968620 0.0000000 0.0000000 0.0000000 -0.7968620 0.0000000 0.0000000 0.0000000 -2.3143176 7 H -0.7968620 0.0000000 0.0000000 0.0000000 -0.7968620 0.0000000 0.0000000 0.0000000 -2.3143176 8 H -0.7968620 0.0000000 0.0000000 0.0000000 -2.3143176 0.0000000 0.0000000 0.0000000 -0.7968620 9 H -0.7968620 0.0000000 0.0000000 0.0000000 -2.3143176 0.0000000 0.0000000 0.0000000 -0.7968620 10 H -2.3143176 0.0000000 0.0000000 0.0000000 -0.7968620 0.0000000 0.0000000 0.0000000 -0.7968620 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 120/120 Permutation basis: 2352/2352 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 70 Number of blocks in projector: 70 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 56 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 14 Use standard eigh solver. Tree of FC basis block matrices: - (70, 65), data: False |-- (14, 14), data: True |-- (56, 51), data: True ----- Solver_atoms: 1 -- 40 / 40 Time (Solver_compr_matrix_reshape): 0.000 Solver_block: 80 / 80 - Time: 0.010 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.011 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 120/120 Permutation basis: 2352/2352 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 70 Number of blocks in projector: 70 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 56 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 14 Use standard eigh solver. Tree of FC basis block matrices: - (70, 65), data: False |-- (14, 14), data: True |-- (56, 51), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-09 04:51:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:51:21]------------------------- 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. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.235722839999999 4.235722839999999 b 4.235722839999999 0.000000000000000 4.235722839999999 c 4.235722839999999 4.235722839999999 0.000000000000000 Atomic positions (fractional): 1 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 2 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 3 Al 0.50000000000000 0.50000000000000 0.50000000000000 26.982 4 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 5 H 0.28972117783299 0.71027882216701 0.71027882216701 1.008 6 H 0.28972117783299 0.28972117783298 0.71027882216701 1.008 7 H 0.71027882216701 0.71027882216701 0.28972117783299 1.008 8 H 0.28972117783299 0.71027882216701 0.28972117783298 1.008 9 H 0.71027882216701 0.28972117783299 0.71027882216701 1.008 10 H 0.71027882216701 0.28972117783299 0.28972117783299 1.008 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.471445679999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.471445679999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.471445679999999 Atomic positions (fractional): 1 Rb 0.25000000000000 0.25000000000000 0.75000000000000 85.468 > 1 2 Rb 0.25000000000000 0.75000000000000 0.75000000000000 85.468 > 2 3 Rb 0.25000000000000 0.75000000000000 0.25000000000000 85.468 > 1 4 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 > 2 5 Rb 0.75000000000000 0.25000000000000 0.25000000000000 85.468 > 1 6 Rb 0.75000000000000 0.75000000000000 0.25000000000000 85.468 > 2 7 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 > 1 8 Rb 0.75000000000000 0.25000000000000 0.75000000000000 85.468 > 2 9 Al 0.50000000000000 0.00000000000000 0.00000000000000 26.982 > 9 10 Al 0.50000000000000 0.50000000000000 0.50000000000000 26.982 > 9 11 Al 0.00000000000000 0.00000000000000 0.50000000000000 26.982 > 9 12 Al 0.00000000000000 0.50000000000000 0.00000000000000 26.982 > 9 13 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 > 13 14 Tl 0.00000000000000 0.50000000000000 0.50000000000000 204.383 > 13 15 Tl 0.50000000000000 0.00000000000000 0.50000000000000 204.383 > 13 16 Tl 0.50000000000000 0.50000000000000 0.00000000000000 204.383 > 13 17 H 0.71027882216701 0.00000000000000 0.00000000000000 1.008 > 17 18 H 0.50000000000000 0.00000000000000 0.78972117783299 1.008 > 18 19 H 0.00000000000000 0.00000000000000 0.71027882216701 1.008 > 19 20 H 0.50000000000000 0.78972117783299 0.00000000000000 1.008 > 20 21 H 0.50000000000000 0.21027882216701 0.00000000000000 1.008 > 21 22 H 0.28972117783299 0.00000000000000 0.00000000000000 1.008 > 22 23 H 0.71027882216701 0.50000000000000 0.50000000000000 1.008 > 17 24 H 0.50000000000000 0.50000000000000 0.28972117783299 1.008 > 18 25 H 0.00000000000000 0.50000000000000 0.21027882216701 1.008 > 19 26 H 0.50000000000000 0.28972117783299 0.50000000000000 1.008 > 20 27 H 0.50000000000000 0.71027882216701 0.50000000000000 1.008 > 21 28 H 0.28972117783299 0.50000000000000 0.50000000000000 1.008 > 22 29 H 0.21027882216701 0.00000000000000 0.50000000000000 1.008 > 17 30 H 0.00000000000000 0.00000000000000 0.28972117783299 1.008 > 18 31 H 0.50000000000000 0.00000000000000 0.21027882216701 1.008 > 19 32 H 0.00000000000000 0.78972117783299 0.50000000000000 1.008 > 20 33 H 0.00000000000000 0.21027882216701 0.50000000000000 1.008 > 21 34 H 0.78972117783299 0.00000000000000 0.50000000000000 1.008 > 22 35 H 0.21027882216701 0.50000000000000 0.00000000000000 1.008 > 17 36 H 0.00000000000000 0.50000000000000 0.78972117783299 1.008 > 18 37 H 0.50000000000000 0.50000000000000 0.71027882216701 1.008 > 19 38 H 0.00000000000000 0.28972117783299 0.00000000000000 1.008 > 20 39 H 0.00000000000000 0.71027882216701 0.00000000000000 1.008 > 21 40 H 0.78972117783299 0.50000000000000 0.00000000000000 1.008 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.5370514 0.0000000 0.0000000 0.0000000 6.5370514 0.0000000 0.0000000 0.0000000 6.5370514 -------------------------- Born effective charges -------------------------- 1 Rb 1.2117402 0.0000000 0.0000000 0.0000000 1.2117402 0.0000000 0.0000000 0.0000000 1.2117402 2 Rb 1.2117402 0.0000000 0.0000000 0.0000000 1.2117402 0.0000000 0.0000000 0.0000000 1.2117402 3 Al 3.8127154 0.0000000 0.0000000 0.0000000 3.8127154 0.0000000 0.0000000 0.0000000 3.8127154 4 Tl 1.5798875 0.0000000 0.0000000 0.0000000 1.5798875 0.0000000 0.0000000 0.0000000 1.5798875 5 H -2.3143176 0.0000000 0.0000000 0.0000000 -0.7968620 0.0000000 0.0000000 0.0000000 -0.7968620 6 H -0.7968620 0.0000000 0.0000000 0.0000000 -0.7968620 0.0000000 0.0000000 0.0000000 -2.3143176 7 H -0.7968620 0.0000000 0.0000000 0.0000000 -0.7968620 0.0000000 0.0000000 0.0000000 -2.3143176 8 H -0.7968620 0.0000000 0.0000000 0.0000000 -2.3143176 0.0000000 0.0000000 0.0000000 -0.7968620 9 H -0.7968620 0.0000000 0.0000000 0.0000000 -2.3143176 0.0000000 0.0000000 0.0000000 -0.7968620 10 H -2.3143176 0.0000000 0.0000000 0.0000000 -0.7968620 0.0000000 0.0000000 0.0000000 -0.7968620 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000008 (zzz) -0.00000008 (zzz) -0.00000008 (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 2026-01-09 04:51:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:51:23]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.235722839999999 4.235722839999999 b 4.235722839999999 0.000000000000000 4.235722839999999 c 4.235722839999999 4.235722839999999 0.000000000000000 Atomic positions (fractional): 1 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 2 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 3 Al 0.50000000000000 0.50000000000000 0.50000000000000 26.982 4 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 5 H 0.28972117783299 0.71027882216701 0.71027882216701 1.008 6 H 0.28972117783299 0.28972117783298 0.71027882216701 1.008 7 H 0.71027882216701 0.71027882216701 0.28972117783299 1.008 8 H 0.28972117783299 0.71027882216701 0.28972117783298 1.008 9 H 0.71027882216701 0.28972117783299 0.71027882216701 1.008 10 H 0.71027882216701 0.28972117783299 0.28972117783299 1.008 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.471445679999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.471445679999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.471445679999999 Atomic positions (fractional): 1 Rb 0.25000000000000 0.25000000000000 0.75000000000000 85.468 > 1 2 Rb 0.25000000000000 0.75000000000000 0.75000000000000 85.468 > 2 3 Rb 0.25000000000000 0.75000000000000 0.25000000000000 85.468 > 1 4 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 > 2 5 Rb 0.75000000000000 0.25000000000000 0.25000000000000 85.468 > 1 6 Rb 0.75000000000000 0.75000000000000 0.25000000000000 85.468 > 2 7 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 > 1 8 Rb 0.75000000000000 0.25000000000000 0.75000000000000 85.468 > 2 9 Al 0.50000000000000 0.00000000000000 0.00000000000000 26.982 > 9 10 Al 0.50000000000000 0.50000000000000 0.50000000000000 26.982 > 9 11 Al 0.00000000000000 0.00000000000000 0.50000000000000 26.982 > 9 12 Al 0.00000000000000 0.50000000000000 0.00000000000000 26.982 > 9 13 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 > 13 14 Tl 0.00000000000000 0.50000000000000 0.50000000000000 204.383 > 13 15 Tl 0.50000000000000 0.00000000000000 0.50000000000000 204.383 > 13 16 Tl 0.50000000000000 0.50000000000000 0.00000000000000 204.383 > 13 17 H 0.71027882216701 0.00000000000000 0.00000000000000 1.008 > 17 18 H 0.50000000000000 0.00000000000000 0.78972117783299 1.008 > 18 19 H 0.00000000000000 0.00000000000000 0.71027882216701 1.008 > 19 20 H 0.50000000000000 0.78972117783299 0.00000000000000 1.008 > 20 21 H 0.50000000000000 0.21027882216701 0.00000000000000 1.008 > 21 22 H 0.28972117783299 0.00000000000000 0.00000000000000 1.008 > 22 23 H 0.71027882216701 0.50000000000000 0.50000000000000 1.008 > 17 24 H 0.50000000000000 0.50000000000000 0.28972117783299 1.008 > 18 25 H 0.00000000000000 0.50000000000000 0.21027882216701 1.008 > 19 26 H 0.50000000000000 0.28972117783299 0.50000000000000 1.008 > 20 27 H 0.50000000000000 0.71027882216701 0.50000000000000 1.008 > 21 28 H 0.28972117783299 0.50000000000000 0.50000000000000 1.008 > 22 29 H 0.21027882216701 0.00000000000000 0.50000000000000 1.008 > 17 30 H 0.00000000000000 0.00000000000000 0.28972117783299 1.008 > 18 31 H 0.50000000000000 0.00000000000000 0.21027882216701 1.008 > 19 32 H 0.00000000000000 0.78972117783299 0.50000000000000 1.008 > 20 33 H 0.00000000000000 0.21027882216701 0.50000000000000 1.008 > 21 34 H 0.78972117783299 0.00000000000000 0.50000000000000 1.008 > 22 35 H 0.21027882216701 0.50000000000000 0.00000000000000 1.008 > 17 36 H 0.00000000000000 0.50000000000000 0.78972117783299 1.008 > 18 37 H 0.50000000000000 0.50000000000000 0.71027882216701 1.008 > 19 38 H 0.00000000000000 0.28972117783299 0.00000000000000 1.008 > 20 39 H 0.00000000000000 0.71027882216701 0.00000000000000 1.008 > 21 40 H 0.78972117783299 0.50000000000000 0.00000000000000 1.008 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.5370514 0.0000000 0.0000000 0.0000000 6.5370514 0.0000000 0.0000000 0.0000000 6.5370514 -------------------------- Born effective charges -------------------------- 1 Rb 1.2117402 0.0000000 0.0000000 0.0000000 1.2117402 0.0000000 0.0000000 0.0000000 1.2117402 2 Rb 1.2117402 0.0000000 0.0000000 0.0000000 1.2117402 0.0000000 0.0000000 0.0000000 1.2117402 3 Al 3.8127154 0.0000000 0.0000000 0.0000000 3.8127154 0.0000000 0.0000000 0.0000000 3.8127154 4 Tl 1.5798875 0.0000000 0.0000000 0.0000000 1.5798875 0.0000000 0.0000000 0.0000000 1.5798875 5 H -2.3143176 0.0000000 0.0000000 0.0000000 -0.7968620 0.0000000 0.0000000 0.0000000 -0.7968620 6 H -0.7968620 0.0000000 0.0000000 0.0000000 -0.7968620 0.0000000 0.0000000 0.0000000 -2.3143176 7 H -0.7968620 0.0000000 0.0000000 0.0000000 -0.7968620 0.0000000 0.0000000 0.0000000 -2.3143176 8 H -0.7968620 0.0000000 0.0000000 0.0000000 -2.3143176 0.0000000 0.0000000 0.0000000 -0.7968620 9 H -0.7968620 0.0000000 0.0000000 0.0000000 -2.3143176 0.0000000 0.0000000 0.0000000 -0.7968620 10 H -2.3143176 0.0000000 0.0000000 0.0000000 -0.7968620 0.0000000 0.0000000 0.0000000 -0.7968620 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000008 (zzz) -0.00000008 (zzz) -0.00000008 (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 ... [ 10 10 10 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.78, Number of G-points: 307, Lambda: 0.21 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/47) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 2.00e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 47 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.112 ( 0.000 0.000 0.000) 0.000 2.112 ( 0.000 0.000 0.000) 0.000 2.112 ( 0.000 0.000 0.000) 0.000 2.388 ( 0.000 0.000 0.000) 0.000 2.388 ( 0.000 0.000 0.000) 0.000 2.388 ( 0.000 0.000 0.000) 0.000 5.214 ( 0.000 0.000 0.000) 0.000 5.214 ( 0.000 0.000 0.000) 0.000 5.214 ( 0.000 0.000 0.000) 0.000 8.853 ( 0.000 0.000 0.000) 0.000 8.853 ( 0.000 0.000 0.000) 0.000 8.853 ( 0.000 0.000 0.000) 0.000 18.774 ( 0.000 0.000 0.000) 0.000 18.774 ( 0.000 0.000 0.000) 0.000 18.774 ( 0.000 0.000 0.000) 0.000 19.099 ( 0.000 0.000 0.000) 0.000 19.099 ( 0.000 0.000 0.000) 0.000 19.099 ( 0.000 0.000 0.000) 0.000 24.058 ( 0.000 0.000 0.000) 0.000 24.058 ( 0.000 0.000 0.000) 0.000 24.058 ( 0.000 0.000 0.000) 0.000 32.839 ( 0.000 0.000 0.000) 0.000 32.839 ( 0.000 0.000 0.000) 0.000 32.839 ( 0.000 0.000 0.000) 0.000 37.161 ( 0.000 0.000 0.000) 0.000 37.161 ( 0.000 0.000 0.000) 0.000 43.095 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/47) ======================= q-point: ( 0.10 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 2.00e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.294 ( -8.212 8.212 8.212) 14.223 0.294 ( -8.212 8.212 8.212) 14.223 0.581 ( -16.164 16.164 16.164) 27.997 2.033 ( 4.079 -4.079 -4.079) 7.065 2.099 ( 0.841 -0.841 -0.841) 1.457 2.099 ( 0.841 -0.841 -0.841) 1.457 2.390 ( -0.128 0.128 0.128) 0.222 2.390 ( -0.128 0.128 0.128) 0.222 2.415 ( -0.962 0.962 0.962) 1.667 5.155 ( 3.283 -3.283 -3.283) 5.687 5.155 ( 3.283 -3.283 -3.283) 5.687 6.046 ( 5.946 -5.946 -5.946) 10.299 8.799 ( 2.881 -2.881 -2.881) 4.990 8.799 ( 2.881 -2.881 -2.881) 4.990 8.864 ( -0.593 0.593 0.593) 1.027 18.606 ( 9.204 -9.204 -9.204) 15.941 18.606 ( 9.204 -9.204 -9.204) 15.941 19.080 ( 1.036 -1.036 -1.036) 1.794 19.080 ( 1.036 -1.036 -1.036) 1.794 19.086 ( 0.715 -0.715 -0.715) 1.239 23.310 ( 12.972 -12.972 -12.972) 22.468 24.055 ( 0.186 -0.186 -0.186) 0.322 24.055 ( 0.186 -0.186 -0.186) 0.322 24.212 ( -5.690 5.690 5.690) 9.856 32.902 ( -3.501 3.501 3.501) 6.064 32.902 ( -3.501 3.501 3.501) 6.064 37.096 ( 3.588 -3.588 -3.588) 6.215 37.096 ( 3.588 -3.588 -3.588) 6.215 38.186 ( 11.594 -11.594 -11.594) 20.081 43.141 ( -2.340 2.340 2.340) 4.053 ======================= Grid point 2 (3/47) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 2.00e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.580 ( -7.926 7.926 7.926) 13.728 0.580 ( -7.926 7.926 7.926) 13.728 1.129 ( -14.276 14.276 14.276) 24.726 1.880 ( 3.639 -3.639 -3.639) 6.303 2.041 ( 2.569 -2.569 -2.569) 4.449 2.041 ( 2.569 -2.569 -2.569) 4.449 2.401 ( -0.529 0.529 0.529) 0.917 2.401 ( -0.529 0.529 0.529) 0.917 2.431 ( 0.159 -0.159 -0.159) 0.275 4.993 ( 5.567 -5.567 -5.567) 9.643 4.993 ( 5.567 -5.567 -5.567) 9.643 5.733 ( 11.632 -11.632 -11.632) 20.147 8.669 ( 4.111 -4.111 -4.111) 7.120 8.669 ( 4.111 -4.111 -4.111) 7.120 8.892 ( -0.976 0.976 0.976) 1.691 18.157 ( 15.474 -15.474 -15.474) 26.802 18.157 ( 15.474 -15.474 -15.474) 26.802 19.031 ( 1.660 -1.660 -1.660) 2.876 19.031 ( 1.660 -1.660 -1.660) 2.876 19.052 ( 1.169 -1.169 -1.169) 2.024 22.787 ( 15.792 -15.792 -15.792) 27.353 24.046 ( 0.314 -0.314 -0.314) 0.544 24.046 ( 0.314 -0.314 -0.314) 0.544 24.381 ( -3.705 3.705 3.705) 6.417 33.081 ( -6.410 6.410 6.410) 11.103 33.081 ( -6.410 6.410 6.410) 11.103 36.914 ( 6.516 -6.516 -6.516) 11.286 36.914 ( 6.516 -6.516 -6.516) 11.286 37.648 ( 17.601 -17.601 -17.601) 30.486 43.236 ( -2.693 2.693 2.693) 4.665 ======================= Grid point 3 (4/47) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 2.00e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.856 ( -7.683 7.683 7.683) 13.307 0.856 ( -7.683 7.683 7.683) 13.307 1.463 ( -2.220 2.220 2.220) 3.846 1.909 ( 4.970 -4.970 -4.970) 8.608 1.909 ( 4.970 -4.970 -4.970) 8.608 1.924 ( -8.607 8.607 8.607) 14.908 2.407 ( 1.024 -1.024 -1.024) 1.773 2.425 ( -0.773 0.773 0.773) 1.338 2.425 ( -0.773 0.773 0.773) 1.338 4.788 ( 5.561 -5.561 -5.561) 9.633 4.788 ( 5.561 -5.561 -5.561) 9.633 5.240 ( 15.736 -15.736 -15.736) 27.255 8.531 ( 3.435 -3.435 -3.435) 5.950 8.531 ( 3.435 -3.435 -3.435) 5.950 8.928 ( -0.997 0.997 0.997) 1.727 17.575 ( 16.299 -16.299 -16.299) 28.231 17.575 ( 16.299 -16.299 -16.299) 28.231 18.970 ( 1.657 -1.657 -1.657) 2.870 18.970 ( 1.657 -1.657 -1.657) 2.870 19.009 ( 1.183 -1.183 -1.183) 2.049 22.240 ( 14.370 -14.370 -14.370) 24.890 24.034 ( 0.322 -0.322 -0.322) 0.558 24.034 ( 0.322 -0.322 -0.322) 0.558 24.479 ( -1.909 1.909 1.909) 3.307 33.337 ( -7.696 7.696 7.696) 13.330 33.337 ( -7.696 7.696 7.696) 13.330 36.655 ( 7.759 -7.759 -7.759) 13.439 36.655 ( 7.759 -7.759 -7.759) 13.439 37.024 ( 16.551 -16.551 -16.551) 28.667 43.316 ( -1.738 1.738 1.738) 3.011 ======================= Grid point 4 (5/47) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 2.00e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.126 ( -7.548 7.548 7.548) 13.073 1.126 ( -7.548 7.548 7.548) 13.073 1.436 ( 1.450 -1.450 -1.450) 2.512 1.695 ( 6.845 -6.845 -6.845) 11.856 1.695 ( 6.845 -6.845 -6.845) 11.856 2.283 ( -5.068 5.068 5.068) 8.778 2.420 ( -5.574 5.574 5.574) 9.655 2.450 ( -0.544 0.544 0.544) 0.942 2.450 ( -0.544 0.544 0.544) 0.942 4.628 ( 3.206 -3.206 -3.206) 5.552 4.628 ( 3.206 -3.206 -3.206) 5.552 4.680 ( 14.405 -14.405 -14.405) 24.950 8.437 ( 1.796 -1.796 -1.796) 3.110 8.437 ( 1.796 -1.796 -1.796) 3.110 8.958 ( -0.627 0.627 0.627) 1.086 17.081 ( 10.559 -10.559 -10.559) 18.289 17.081 ( 10.559 -10.559 -10.559) 18.289 18.921 ( 1.024 -1.024 -1.024) 1.774 18.921 ( 1.024 -1.024 -1.024) 1.774 18.973 ( 0.739 -0.739 -0.739) 1.279 21.821 ( 8.660 -8.660 -8.660) 15.000 24.024 ( 0.200 -0.200 -0.200) 0.347 24.024 ( 0.200 -0.200 -0.200) 0.347 24.525 ( -0.779 0.779 0.779) 1.349 33.588 ( -5.765 5.765 5.765) 9.985 33.588 ( -5.765 5.765 5.765) 9.985 36.403 ( 5.783 -5.783 -5.783) 10.016 36.403 ( 5.783 -5.783 -5.783) 10.016 36.544 ( 9.815 -9.815 -9.815) 16.999 43.359 ( -0.714 0.714 0.714) 1.237 ======================= Grid point 5 (6/47) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 2.00e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.339 ( 0.000 -0.000 -0.000) 0.000 1.339 ( 0.000 -0.000 -0.000) 0.000 1.409 ( -0.000 0.000 0.000) 0.000 1.491 ( -0.000 0.000 0.000) 0.000 1.491 ( -0.000 0.000 0.000) 0.000 2.308 ( -0.000 0.000 0.000) 0.000 2.460 ( -0.000 0.000 0.000) 0.000 2.460 ( -0.000 0.000 0.000) 0.000 2.621 ( 0.000 -0.000 -0.000) 0.000 4.381 ( -0.000 0.000 0.000) 0.000 4.571 ( -0.000 0.000 0.000) 0.000 4.571 ( -0.000 0.000 0.000) 0.000 8.405 ( -0.000 0.000 0.000) 0.000 8.405 ( -0.000 0.000 0.000) 0.000 8.970 ( -0.000 0.000 0.000) 0.000 16.886 ( -0.000 0.000 0.000) 0.000 16.886 ( -0.000 0.000 0.000) 0.000 18.902 ( -0.000 0.000 0.000) 0.000 18.902 ( -0.000 0.000 0.000) 0.000 18.960 ( -0.000 0.000 0.000) 0.000 21.662 ( -0.000 0.000 0.000) 0.000 24.021 ( -0.000 0.000 0.000) 0.000 24.021 ( -0.000 0.000 0.000) 0.000 24.538 ( -0.000 0.000 0.000) 0.000 33.698 ( -0.000 0.000 0.000) 0.000 33.698 ( -0.000 0.000 0.000) 0.000 36.292 ( -0.000 0.000 0.000) 0.000 36.292 ( -0.000 0.000 0.000) 0.000 36.365 ( -0.000 0.000 0.000) 0.000 43.371 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 12 (7/47) ======================= q-point: ( 0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 2.00e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.352 ( -0.000 0.000 14.773) 14.773 0.352 ( -0.000 0.000 14.773) 14.773 0.643 ( -0.000 0.000 25.782) 25.782 2.026 ( 0.000 -0.000 -6.498) 6.498 2.026 ( 0.000 -0.000 -6.498) 6.498 2.141 ( -0.000 0.000 1.773) 1.773 2.351 ( 0.000 -0.000 -3.094) 3.094 2.416 ( -0.000 0.000 1.430) 1.430 2.416 ( -0.000 0.000 1.430) 1.430 5.107 ( 0.000 -0.000 -8.971) 8.971 5.107 ( 0.000 -0.000 -8.971) 8.971 6.024 ( 0.000 -0.000 -11.043) 11.043 8.761 ( 0.000 -0.000 -7.212) 7.212 8.761 ( 0.000 -0.000 -7.212) 7.212 8.909 ( -0.000 0.000 4.602) 4.602 18.645 ( 0.000 -0.000 -11.713) 11.713 18.645 ( 0.000 -0.000 -11.713) 11.713 19.078 ( 0.000 -0.000 -1.723) 1.723 19.094 ( -0.000 0.000 0.696) 0.696 19.094 ( -0.000 0.000 0.696) 0.696 23.177 ( 0.000 -0.000 -35.437) 35.437 24.034 ( 0.000 -0.000 -2.001) 2.001 24.034 ( 0.000 -0.000 -2.001) 2.001 24.138 ( -0.000 0.000 6.539) 6.539 32.879 ( -0.000 0.000 3.241) 3.241 32.879 ( -0.000 0.000 3.241) 3.241 36.599 ( 0.000 -0.000 -40.114) 40.114 37.157 ( 0.000 -0.000 -0.356) 0.356 38.591 ( -0.000 0.000 10.589) 10.589 43.154 ( -0.000 0.000 4.361) 4.361 ======================= Grid point 13 (8/47) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 2.00e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.542 ( -2.353 2.353 12.047) 12.498 0.581 ( -4.362 4.362 13.484) 14.828 1.057 ( -9.218 9.218 20.606) 24.383 1.900 ( 2.730 -2.730 -6.748) 7.774 1.940 ( -0.056 0.056 -8.673) 8.674 2.155 ( 1.595 -1.595 1.923) 2.964 2.320 ( -1.494 1.494 -4.155) 4.662 2.425 ( 0.093 -0.093 0.540) 0.556 2.433 ( -0.313 0.313 0.009) 0.443 4.953 ( 2.028 -2.028 -12.386) 12.713 4.968 ( 1.081 -1.081 -12.906) 12.996 5.783 ( 6.146 -6.146 -17.086) 19.170 8.647 ( 1.391 -1.391 -8.392) 8.619 8.660 ( 0.584 -0.584 -8.277) 8.318 8.946 ( 1.904 -1.904 5.586) 6.201 18.265 ( 14.908 -14.908 -16.364) 26.689 18.368 ( 8.880 -8.880 -15.773) 20.161 19.041 ( 1.147 -1.147 -2.161) 2.702 19.067 ( 2.583 -2.583 0.370) 3.672 19.081 ( 2.062 -2.062 1.074) 3.108 22.631 ( 2.755 -2.755 -45.477) 45.643 24.010 ( -0.413 0.413 -2.744) 2.805 24.102 ( -2.933 2.933 -1.803) 4.523 24.248 ( -4.098 4.098 4.893) 7.585 32.976 ( -4.323 4.323 4.322) 7.487 33.022 ( -6.883 6.883 5.032) 10.958 36.215 ( -9.877 9.877 -50.740) 52.628 37.086 ( 5.424 -5.424 -0.595) 7.694 38.383 ( 24.473 -24.473 14.097) 37.372 43.227 ( -1.440 1.440 4.197) 4.665 ======================= Grid point 14 (9/47) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 2.00e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.742 ( -4.785 4.785 7.506) 10.107 0.857 ( -5.670 5.670 12.850) 15.147 1.442 ( -4.532 4.532 8.090) 10.321 1.811 ( 1.204 -1.204 -11.204) 11.333 1.843 ( -4.274 4.274 2.723) 6.630 2.083 ( 5.224 -5.224 0.319) 7.395 2.333 ( -2.866 2.866 -3.348) 5.256 2.426 ( 0.198 -0.198 -1.096) 1.131 2.427 ( -0.394 0.394 -0.727) 0.916 4.744 ( 2.337 -2.337 -12.976) 13.390 4.762 ( 1.910 -1.910 -15.023) 15.264 5.345 ( 10.806 -10.806 -22.310) 27.042 8.519 ( 1.409 -1.409 -7.120) 7.393 8.551 ( 1.295 -1.295 -5.818) 6.100 8.956 ( 1.947 -1.947 3.950) 4.815 17.670 ( 16.704 -16.704 -17.236) 29.242 17.891 ( 15.232 -15.232 -14.827) 26.151 18.980 ( 1.685 -1.685 -2.102) 3.177 18.999 ( 2.423 -2.423 -1.306) 3.667 19.033 ( 2.214 -2.214 -0.200) 3.138 22.037 ( 0.271 -0.271 -47.308) 47.309 23.992 ( -0.893 0.893 -2.886) 3.150 24.116 ( 1.174 -1.174 1.833) 2.473 24.393 ( -4.418 4.418 1.182) 6.358 33.176 ( -7.738 7.738 4.672) 11.899 33.286 ( -8.621 8.621 7.331) 14.226 35.830 ( -11.038 11.038 -55.512) 57.665 36.895 ( 9.737 -9.737 -0.944) 13.803 37.920 ( 29.746 -29.746 19.775) 46.483 43.303 ( -1.408 1.408 2.570) 3.251 ======================= Grid point 15 (10/47) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 2.00e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.947 ( -7.111 7.111 3.638) 10.695 1.145 ( -5.723 5.723 12.794) 15.139 1.456 ( 1.661 -1.661 -1.719) 2.911 1.616 ( 2.872 -2.872 -13.153) 13.766 1.887 ( 7.224 -7.224 -2.875) 10.614 2.199 ( -9.363 9.363 10.481) 16.887 2.360 ( -2.797 2.797 -0.421) 3.978 2.418 ( -1.095 1.095 -1.178) 1.945 2.428 ( -1.060 1.060 -2.035) 2.527 4.553 ( 0.444 -0.444 -14.645) 14.658 4.569 ( 0.352 -0.352 -10.035) 10.047 4.788 ( 11.474 -11.474 -24.280) 29.203 8.422 ( 0.577 -0.577 -5.087) 5.152 8.473 ( 1.627 -1.627 -1.420) 2.704 8.952 ( 0.671 -0.671 0.695) 1.176 17.159 ( 11.601 -11.601 -9.183) 18.801 17.359 ( 15.815 -15.815 -10.413) 24.671 18.922 ( 1.081 -1.081 -1.764) 2.334 18.932 ( 1.341 -1.341 -1.982) 2.743 18.982 ( 1.295 -1.295 -1.101) 2.137 21.546 ( -4.822 4.822 -43.111) 43.647 23.986 ( -1.264 1.264 -2.349) 2.951 24.104 ( 2.267 -2.267 3.256) 4.569 24.479 ( -2.421 2.421 -0.194) 3.429 33.429 ( -8.775 8.775 3.948) 13.023 33.560 ( -6.475 6.475 6.694) 11.342 35.470 ( -13.907 13.907 -52.842) 56.384 36.627 ( 11.187 -11.187 -1.067) 15.857 37.512 ( 27.204 -27.204 27.098) 47.058 43.350 ( -0.802 0.802 0.981) 1.499 ======================= Grid point 16 (11/47) ======================= q-point: ( 0.50 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 2.00e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.168 ( -9.152 9.152 1.336) 13.012 1.313 ( 2.084 -2.084 -8.358) 8.863 1.411 ( 0.722 -0.722 -0.892) 1.356 1.495 ( -3.799 3.799 8.119) 9.735 1.646 ( 9.145 -9.145 -3.806) 13.482 2.290 ( -0.821 0.821 -2.405) 2.670 2.427 ( -1.299 1.299 -3.122) 3.623 2.434 ( -1.382 1.382 -1.157) 2.271 2.599 ( -4.819 4.819 6.023) 9.095 4.321 ( 2.480 -2.480 -16.172) 16.548 4.447 ( -3.669 3.669 -12.300) 13.350 4.506 ( -2.623 2.623 -5.117) 6.319 8.374 ( -0.774 0.774 -3.326) 3.502 8.443 ( 1.461 -1.461 2.436) 3.195 8.943 ( -0.643 0.643 -2.096) 2.285 16.965 ( 3.015 -3.015 6.780) 8.009 16.967 ( 8.505 -8.505 -4.615) 12.882 18.894 ( -0.093 0.093 -0.898) 0.908 18.895 ( 0.077 -0.077 -1.439) 1.443 18.951 ( 0.086 -0.086 -1.138) 1.144 21.287 ( -12.906 12.906 -34.777) 39.275 23.996 ( -1.370 1.370 -1.346) 2.359 24.089 ( 2.601 -2.601 4.069) 5.485 24.509 ( -1.165 1.165 -1.554) 2.265 33.643 ( -5.372 5.372 1.970) 7.849 33.689 ( -0.465 0.465 -0.818) 1.050 35.307 ( -20.586 20.586 -41.416) 50.624 36.384 ( 7.604 -7.604 -0.511) 10.766 37.309 ( 20.639 -20.639 34.945) 45.532 43.368 ( -0.252 0.252 0.044) 0.359 ======================= Grid point 17 (12/47) ======================= q-point: (-0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 2.00e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.090 ( 3.945 -3.945 -11.765) 13.021 1.298 ( 6.369 -6.369 -3.932) 9.827 1.414 ( -4.553 4.553 0.885) 6.500 1.479 ( -3.468 3.468 -1.113) 5.029 1.754 ( -4.579 4.579 13.147) 14.655 2.290 ( -1.262 1.262 -2.131) 2.780 2.412 ( -1.010 1.010 -4.031) 4.276 2.443 ( 0.303 -0.303 -1.349) 1.416 2.528 ( 8.402 -8.402 -5.705) 13.180 4.313 ( -12.546 12.546 -12.464) 21.683 4.546 ( -10.674 10.674 4.756) 15.826 4.567 ( -4.977 4.977 -0.310) 7.045 8.384 ( -2.594 2.594 -1.490) 3.959 8.457 ( 0.699 -0.699 4.067) 4.185 8.934 ( -1.102 1.102 -2.938) 3.326 16.891 ( -4.467 4.467 0.383) 6.329 17.171 ( -4.936 4.936 22.490) 23.548 18.895 ( -1.077 1.077 -0.497) 1.602 18.905 ( -1.135 1.135 0.245) 1.623 18.953 ( -1.080 1.080 -0.541) 1.621 21.349 ( -21.806 21.806 -24.388) 39.316 24.017 ( -1.168 1.168 -0.277) 1.675 24.080 ( 2.495 -2.495 4.640) 5.829 24.500 ( -0.428 0.428 -3.314) 3.369 33.567 ( 4.117 -4.117 -10.266) 11.802 33.691 ( 2.408 -2.408 -0.544) 3.449 35.469 ( -26.224 26.224 -26.572) 45.623 36.299 ( -0.908 0.908 0.524) 1.387 37.361 ( 12.857 -12.857 39.882) 43.832 43.365 ( 0.335 -0.335 -0.438) 0.646 ======================= Grid point 18 (13/47) ======================= q-point: (-0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 2.00e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.867 ( 4.773 -4.773 -8.619) 10.947 1.030 ( 9.449 -9.449 -5.160) 14.325 1.484 ( -0.909 0.909 2.489) 2.802 1.670 ( -9.464 9.464 -2.426) 13.602 1.988 ( -2.731 2.731 11.232) 11.878 2.089 ( 13.040 -13.040 -7.261) 19.820 2.344 ( -2.503 2.503 -3.198) 4.771 2.379 ( -0.679 0.679 -4.825) 4.920 2.469 ( 0.535 -0.535 1.692) 1.854 4.497 ( -14.017 14.017 -9.060) 21.795 4.721 ( -6.498 6.498 2.792) 9.604 5.012 ( -17.293 17.293 11.208) 26.902 8.463 ( -4.464 4.464 0.510) 6.333 8.504 ( -1.090 1.090 3.266) 3.611 8.925 ( -0.525 0.525 -1.817) 1.963 17.173 ( -16.870 16.870 2.873) 24.030 17.663 ( -9.346 9.346 28.787) 31.676 18.931 ( -2.039 2.039 0.187) 2.890 18.948 ( -1.799 1.799 0.844) 2.680 18.987 ( -1.735 1.735 0.420) 2.489 21.718 ( -27.892 27.892 -14.036) 41.868 24.041 ( -0.741 0.741 0.444) 1.138 24.084 ( 2.121 -2.121 5.571) 6.327 24.448 ( 0.314 -0.314 -5.898) 5.915 33.312 ( 5.199 -5.199 -12.299) 14.329 33.533 ( 8.875 -8.875 -1.859) 12.688 35.864 ( -28.060 28.060 -17.272) 43.279 36.428 ( -8.445 8.445 0.900) 11.977 37.611 ( 5.827 -5.827 38.352) 39.228 43.339 ( 1.322 -1.322 -0.818) 2.041 ======================= Grid point 19 (14/47) ======================= q-point: (-0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 2.00e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.655 ( 6.499 -6.499 -4.952) 10.440 0.751 ( 9.659 -9.659 -3.589) 14.123 1.367 ( 13.207 -13.207 -3.544) 19.011 1.808 ( -5.389 5.389 -1.594) 7.786 1.891 ( -2.338 2.338 -0.414) 3.332 2.136 ( -0.087 0.087 7.469) 7.470 2.341 ( -1.182 1.182 -4.487) 4.789 2.375 ( -2.043 2.043 -1.545) 3.276 2.471 ( 1.069 -1.069 1.417) 2.072 4.750 ( -12.960 12.960 -3.411) 18.643 4.918 ( -6.812 6.812 2.856) 10.048 5.522 ( -15.693 15.693 6.827) 23.220 8.587 ( -3.563 3.563 1.351) 5.217 8.596 ( -5.461 5.461 1.483) 7.864 8.913 ( 0.517 -0.517 -0.248) 0.773 17.692 ( -22.883 22.883 2.477) 32.455 18.207 ( -10.051 10.051 21.185) 25.512 18.990 ( -2.445 2.445 0.394) 3.480 19.003 ( -2.055 2.055 0.639) 2.975 19.036 ( -1.593 1.593 0.903) 2.427 22.287 ( -28.813 28.813 -5.156) 41.072 24.059 ( -0.252 0.252 0.543) 0.650 24.113 ( 2.033 -2.033 7.633) 8.157 24.339 ( 1.306 -1.306 -9.449) 9.627 33.068 ( 4.636 -4.636 -8.187) 10.489 33.276 ( 10.336 -10.336 -1.437) 14.688 36.336 ( -25.156 25.156 -11.097) 37.267 36.675 ( -10.924 10.924 0.487) 15.456 37.948 ( -0.532 0.532 27.157) 27.167 43.281 ( 2.652 -2.652 -0.938) 3.866 ======================= Grid point 20 (15/47) ======================= q-point: (-0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 2.00e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.447 ( 8.409 -8.409 -0.000) 11.891 0.494 ( 10.172 -10.172 -0.000) 14.386 0.933 ( 18.931 -18.931 -0.000) 26.772 1.952 ( -5.776 5.776 0.000) 8.168 1.978 ( -4.509 4.509 0.000) 6.377 2.157 ( 1.532 -1.532 -0.000) 2.166 2.350 ( -1.593 1.593 0.000) 2.253 2.397 ( -0.559 0.559 0.000) 0.791 2.448 ( 1.573 -1.573 -0.000) 2.225 4.997 ( -9.212 9.212 0.000) 13.027 5.084 ( -5.349 5.349 0.000) 7.565 5.883 ( -11.162 11.162 0.000) 15.786 8.698 ( -4.985 4.985 0.000) 7.050 8.732 ( -4.744 4.744 0.000) 6.709 8.892 ( 1.194 -1.194 -0.000) 1.689 18.238 ( -20.663 20.663 0.000) 29.222 18.563 ( -8.245 8.245 0.000) 11.660 19.047 ( -2.058 2.058 0.000) 2.910 19.054 ( -1.763 1.763 0.000) 2.494 19.074 ( -0.990 0.990 0.000) 1.400 22.902 ( -24.364 24.364 0.000) 34.455 24.065 ( 0.109 -0.109 -0.000) 0.155 24.149 ( 3.269 -3.269 -0.000) 4.623 24.188 ( 1.700 -1.700 -0.000) 2.404 32.921 ( 3.363 -3.363 -0.000) 4.756 33.043 ( 8.205 -8.205 -0.000) 11.604 36.769 ( -17.389 17.389 0.000) 24.592 36.923 ( -9.309 9.309 0.000) 13.164 38.202 ( -5.127 5.127 0.000) 7.251 43.200 ( 3.402 -3.402 -0.000) 4.812 ======================= Grid point 23 (16/47) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 2.00e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.694 ( -0.000 0.000 14.133) 14.133 0.694 ( -0.000 0.000 14.133) 14.133 1.185 ( -0.000 0.000 19.440) 19.440 1.832 ( 0.000 -0.000 -9.675) 9.675 1.832 ( 0.000 -0.000 -9.675) 9.675 2.185 ( -0.000 0.000 1.614) 1.614 2.249 ( 0.000 -0.000 -5.265) 5.265 2.419 ( 0.000 -0.000 -1.670) 1.670 2.419 ( 0.000 -0.000 -1.670) 1.670 4.807 ( 0.000 -0.000 -15.795) 15.795 4.807 ( 0.000 -0.000 -15.795) 15.795 5.600 ( 0.000 -0.000 -26.005) 26.005 8.553 ( 0.000 -0.000 -9.483) 9.483 8.553 ( 0.000 -0.000 -9.483) 9.483 9.055 ( -0.000 0.000 7.327) 7.327 18.235 ( 0.000 -0.000 -21.692) 21.692 18.235 ( 0.000 -0.000 -21.692) 21.692 19.023 ( 0.000 -0.000 -2.802) 2.802 19.148 ( -0.000 0.000 3.440) 3.440 19.148 ( -0.000 0.000 3.440) 3.440 21.953 ( 0.000 -0.000 -66.635) 66.635 23.967 ( 0.000 -0.000 -3.619) 3.619 23.967 ( 0.000 -0.000 -3.619) 3.619 24.347 ( -0.000 0.000 10.618) 10.618 32.981 ( -0.000 0.000 5.013) 5.013 32.981 ( -0.000 0.000 5.013) 5.013 35.537 ( 0.000 -0.000 -45.996) 45.996 37.145 ( 0.000 -0.000 -0.575) 0.575 38.786 ( -0.000 0.000 5.721) 5.721 43.262 ( -0.000 0.000 4.079) 4.079 ======================= Grid point 24 (17/47) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 2.00e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.828 ( 1.535 -1.535 11.970) 12.166 0.902 ( -3.492 3.492 13.484) 14.360 1.449 ( -3.493 3.493 9.825) 10.997 1.702 ( 0.759 -0.759 -11.349) 11.400 1.746 ( -3.714 3.714 -4.393) 6.848 2.161 ( 2.413 -2.413 -2.863) 4.454 2.225 ( -2.449 2.449 -2.215) 4.111 2.390 ( -0.422 0.422 -3.987) 4.031 2.394 ( -0.584 0.584 -3.761) 3.851 4.596 ( 1.165 -1.165 -17.431) 17.508 4.603 ( 0.660 -0.660 -16.102) 16.129 5.186 ( 4.137 -4.137 -34.802) 35.290 8.443 ( 0.199 -0.199 -8.214) 8.219 8.460 ( -1.173 1.173 -7.833) 8.007 9.099 ( 3.520 -3.520 6.831) 8.452 17.824 ( 11.498 -11.498 -19.819) 25.636 17.908 ( 5.248 -5.248 -21.676) 22.912 18.980 ( 0.715 -0.715 -2.766) 2.945 19.095 ( 6.021 -6.021 1.365) 8.623 19.136 ( 4.159 -4.159 3.084) 6.642 21.218 ( -7.889 7.889 -70.733) 71.608 23.930 ( -0.780 0.780 -3.848) 4.003 23.999 ( -5.583 5.583 -5.043) 9.368 24.456 ( 1.481 -1.481 10.451) 10.659 33.091 ( -4.179 4.179 5.050) 7.774 33.143 ( -7.929 7.929 5.046) 12.297 35.059 ( -3.787 3.787 -44.355) 44.677 37.070 ( 5.622 -5.622 -0.693) 7.981 38.643 ( 15.987 -15.987 7.998) 23.983 43.311 ( -0.601 0.601 2.612) 2.747 ======================= Grid point 25 (18/47) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 2.00e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( -0.117 0.117 7.516) 7.518 1.164 ( -5.218 5.218 12.579) 14.583 1.464 ( 1.154 -1.154 -3.018) 3.431 1.523 ( 2.151 -2.151 -12.648) 13.009 1.928 ( -2.492 2.492 -1.675) 3.902 2.108 ( -4.181 4.181 2.288) 6.340 2.275 ( -3.731 3.731 0.443) 5.295 2.352 ( -1.439 1.439 -5.810) 6.156 2.364 ( -1.288 1.288 -4.392) 4.755 4.355 ( 0.526 -0.526 -19.271) 19.286 4.425 ( -0.651 0.651 -12.860) 12.893 4.621 ( 5.711 -5.711 -38.367) 39.208 8.356 ( -0.159 0.159 -6.230) 6.235 8.433 ( -2.330 2.330 -3.808) 5.036 9.053 ( 5.436 -5.436 3.866) 8.606 17.352 ( 11.608 -11.608 -8.777) 18.615 17.504 ( 9.187 -9.187 -16.615) 21.092 18.930 ( 1.015 -1.015 -2.062) 2.512 18.955 ( 3.769 -3.769 -3.477) 6.364 19.047 ( 4.894 -4.894 1.184) 7.022 20.673 ( -13.059 13.059 -63.306) 65.944 23.916 ( -1.645 1.645 -3.310) 4.046 24.073 ( -4.917 4.917 -3.860) 7.952 24.517 ( 2.515 -2.515 7.556) 8.351 33.286 ( -7.244 7.244 4.332) 11.122 33.428 ( -10.142 10.142 4.805) 15.127 34.663 ( -6.046 6.046 -41.171) 42.049 36.873 ( 9.965 -9.965 -0.784) 14.114 38.330 ( 20.061 -20.061 14.413) 31.822 43.346 ( -0.523 0.523 1.015) 1.256 ======================= Grid point 26 (19/47) ======================= q-point: ( 0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 2.00e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.028 ( -3.980 3.980 3.001) 6.378 1.250 ( 2.763 -2.763 -11.465) 12.113 1.415 ( 0.674 -0.674 -1.577) 1.843 1.501 ( -5.515 5.515 11.431) 13.839 1.771 ( 6.682 -6.682 -7.285) 11.932 2.190 ( -2.919 2.919 -6.906) 8.046 2.323 ( -2.434 2.434 -6.838) 7.655 2.371 ( -2.861 2.861 -2.550) 4.783 2.535 ( -8.635 8.635 9.864) 15.697 4.017 ( -0.947 0.947 -38.905) 38.928 4.230 ( -1.317 1.317 -11.931) 12.076 4.350 ( -3.501 3.501 -7.862) 9.291 8.304 ( -0.872 0.872 -4.510) 4.676 8.475 ( -2.148 2.148 1.551) 3.411 8.951 ( 4.302 -4.302 -0.851) 6.144 17.118 ( 9.712 -9.712 -9.120) 16.488 17.156 ( 4.289 -4.289 9.035) 10.882 18.863 ( -0.334 0.334 -4.698) 4.722 18.890 ( 0.690 -0.690 -0.943) 1.357 18.959 ( 2.378 -2.378 -0.784) 3.453 20.353 ( -18.584 18.584 -53.053) 59.206 23.930 ( -2.246 2.246 -2.218) 3.874 24.137 ( -2.578 2.578 -0.365) 3.665 24.516 ( 2.758 -2.758 3.047) 4.950 33.512 ( -7.662 7.662 2.834) 11.200 33.648 ( -3.162 3.162 0.414) 4.490 34.445 ( -14.532 14.532 -31.783) 37.848 36.608 ( 11.113 -11.113 -0.584) 15.727 38.089 ( 17.152 -17.152 20.451) 31.728 43.361 ( -0.303 0.303 0.044) 0.431 ======================= Grid point 27 (20/47) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 2.00e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.039 ( 3.005 -3.005 -10.325) 11.166 1.197 ( -8.360 8.360 0.869) 11.854 1.378 ( 1.875 -1.875 -2.295) 3.507 1.509 ( 5.666 -5.666 -7.751) 11.148 1.790 ( -5.493 5.493 13.057) 15.194 2.178 ( -3.433 3.433 -6.341) 7.986 2.301 ( -2.713 2.713 -7.430) 8.362 2.422 ( -2.158 2.158 0.331) 3.070 2.664 ( 5.155 -5.155 0.188) 7.293 3.786 ( -13.154 13.154 -24.188) 30.514 4.293 ( -11.135 11.135 -1.798) 15.849 4.404 ( -6.407 6.407 -3.216) 9.615 8.297 ( -2.281 2.281 -2.727) 4.224 8.547 ( 0.591 -0.591 6.082) 6.139 8.856 ( 0.009 -0.009 -5.163) 5.163 16.877 ( 3.863 -3.863 -2.805) 6.141 17.348 ( -3.200 3.200 22.949) 23.391 18.853 ( -1.846 1.846 -2.178) 3.400 18.882 ( -0.596 0.596 -0.042) 0.843 18.922 ( -0.240 0.240 -1.231) 1.277 20.338 ( -27.807 27.807 -40.573) 56.503 23.966 ( -2.339 2.339 -1.015) 3.460 24.186 ( 0.099 -0.099 3.618) 3.621 24.465 ( 1.918 -1.918 -1.954) 3.343 33.553 ( 4.514 -4.514 -8.933) 10.979 33.677 ( -3.647 3.647 0.916) 5.238 34.637 ( -23.080 23.080 -15.276) 36.038 36.378 ( 7.022 -7.022 -0.035) 9.930 38.009 ( 11.198 -11.198 22.176) 27.250 43.364 ( -0.038 0.038 -0.278) 0.283 ======================= Grid point 28 (21/47) ======================= q-point: (-0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 2.00e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.877 ( 3.086 -3.086 -5.209) 6.795 1.176 ( 8.081 -8.081 -4.782) 12.388 1.422 ( -9.639 9.639 -0.829) 13.657 1.464 ( -2.536 2.536 0.518) 3.624 2.044 ( -3.677 3.677 11.123) 12.279 2.212 ( -4.087 4.087 -3.136) 6.576 2.271 ( -2.299 2.299 -7.861) 8.506 2.357 ( 12.724 -12.724 -3.275) 18.289 2.490 ( 0.413 -0.413 0.713) 0.922 3.985 ( -18.426 18.426 -9.953) 27.895 4.560 ( -8.021 8.021 -0.191) 11.344 4.676 ( -18.297 18.297 3.700) 26.139 8.353 ( -4.208 4.208 -0.852) 6.012 8.566 ( 2.639 -2.639 3.951) 5.435 8.849 ( -3.305 3.305 -3.255) 5.696 16.899 ( -7.221 7.221 0.238) 10.214 17.756 ( -7.764 7.764 19.849) 22.683 18.884 ( -1.897 1.897 -0.345) 2.704 18.913 ( -1.582 1.582 0.352) 2.265 18.938 ( -1.996 1.996 -0.536) 2.873 20.727 ( -35.455 35.455 -20.742) 54.261 24.011 ( -1.896 1.896 -0.172) 2.687 24.220 ( 2.068 -2.068 6.807) 7.409 24.383 ( 0.944 -0.944 -6.277) 6.418 33.323 ( 5.820 -5.820 -7.205) 10.939 33.679 ( 3.881 -3.881 -0.333) 5.498 35.089 ( -25.576 25.576 -6.938) 36.829 36.311 ( -1.451 1.451 0.321) 2.076 38.054 ( 5.124 -5.124 16.151) 17.702 43.355 ( 0.567 -0.567 -0.272) 0.846 ======================= Grid point 29 (22/47) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 2.00e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.758 ( 4.613 -4.613 -0.000) 6.523 0.947 ( 8.859 -8.859 -0.000) 12.529 1.529 ( 0.105 -0.105 -0.000) 0.149 1.620 ( -8.129 8.129 0.000) 11.496 2.005 ( 12.128 -12.128 -0.000) 17.152 2.199 ( -0.490 0.490 0.000) 0.694 2.244 ( -2.763 2.763 0.000) 3.907 2.293 ( -3.802 3.802 0.000) 5.377 2.496 ( 0.335 -0.335 -0.000) 0.474 4.359 ( -17.275 17.275 0.000) 24.430 4.754 ( -8.051 8.051 0.000) 11.385 5.152 ( -18.739 18.739 0.000) 26.501 8.468 ( -5.631 5.631 0.000) 7.963 8.551 ( -0.117 0.117 0.000) 0.165 8.897 ( -1.699 1.699 0.000) 2.403 17.208 ( -17.970 17.970 0.000) 25.413 18.098 ( -10.085 10.085 0.000) 14.263 18.933 ( -2.372 2.372 0.000) 3.355 18.958 ( -2.004 2.004 0.000) 2.834 18.992 ( -2.411 2.411 0.000) 3.410 21.464 ( -35.450 35.450 0.000) 50.134 24.046 ( -1.098 1.098 0.000) 1.552 24.243 ( 1.930 -1.930 -0.000) 2.730 24.284 ( 1.545 -1.545 -0.000) 2.184 33.140 ( 5.637 -5.637 -0.000) 7.972 33.509 ( 9.425 -9.425 -0.000) 13.329 35.663 ( -26.350 26.350 0.000) 37.264 36.439 ( -8.524 8.524 0.000) 12.055 38.096 ( 0.741 -0.741 -0.000) 1.048 43.328 ( 1.627 -1.627 -0.000) 2.301 ======================= Grid point 34 (23/47) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 2.00e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.017 ( -0.000 0.000 13.048) 13.048 1.017 ( -0.000 0.000 13.048) 13.048 1.535 ( -0.000 0.000 9.853) 9.853 1.575 ( 0.000 -0.000 -11.908) 11.908 1.575 ( 0.000 -0.000 -11.908) 11.908 2.116 ( 0.000 -0.000 -5.642) 5.642 2.203 ( 0.000 -0.000 -0.569) 0.569 2.316 ( 0.000 -0.000 -7.293) 7.293 2.316 ( 0.000 -0.000 -7.293) 7.293 4.417 ( 0.000 -0.000 -15.667) 15.667 4.417 ( 0.000 -0.000 -15.667) 15.667 4.733 ( 0.000 -0.000 -48.434) 48.434 8.351 ( 0.000 -0.000 -7.072) 7.072 8.351 ( 0.000 -0.000 -7.072) 7.072 9.232 ( -0.000 0.000 7.186) 7.186 17.694 ( 0.000 -0.000 -22.520) 22.520 17.694 ( 0.000 -0.000 -22.520) 22.520 18.954 ( 0.000 -0.000 -2.820) 2.820 19.236 ( -0.000 0.000 3.668) 3.668 19.236 ( -0.000 0.000 3.668) 3.668 20.188 ( 0.000 -0.000 -77.685) 77.685 23.872 ( 0.000 -0.000 -4.097) 4.097 23.872 ( 0.000 -0.000 -4.097) 4.097 24.607 ( -0.000 0.000 10.670) 10.670 33.100 ( -0.000 0.000 4.753) 4.753 33.100 ( -0.000 0.000 4.753) 4.753 34.562 ( 0.000 -0.000 -34.755) 34.755 37.131 ( 0.000 -0.000 -0.574) 0.574 38.874 ( -0.000 0.000 2.093) 2.093 43.332 ( -0.000 0.000 1.836) 1.836 ======================= Grid point 35 (24/47) ======================= q-point: ( 0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 2.00e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.095 ( 4.594 -4.594 10.235) 12.123 1.203 ( -3.072 3.072 10.709) 11.556 1.421 ( 1.041 -1.041 -10.840) 10.939 1.425 ( -0.040 0.040 -6.927) 6.927 1.759 ( -8.663 8.663 0.545) 12.264 2.050 ( 0.180 -0.180 -4.855) 4.862 2.197 ( -2.198 2.198 -3.959) 5.033 2.228 ( -1.188 1.188 -9.443) 9.591 2.244 ( -2.437 2.437 -7.345) 8.113 4.051 ( 2.751 -2.751 -49.941) 50.093 4.258 ( -0.706 0.706 -11.948) 11.990 4.266 ( -0.447 0.447 -18.962) 18.972 8.282 ( -0.229 0.229 -5.186) 5.196 8.313 ( -2.735 2.735 -4.531) 5.958 9.247 ( 5.119 -5.119 5.335) 8.993 17.406 ( 3.395 -3.395 -13.810) 14.621 17.420 ( 2.312 -2.312 -18.192) 18.483 18.919 ( 0.366 -0.366 -2.267) 2.325 19.011 ( 9.151 -9.151 -19.635) 23.517 19.208 ( 5.349 -5.349 2.714) 8.037 19.623 ( -13.934 13.934 -47.545) 51.467 23.840 ( -1.176 1.176 -3.494) 3.870 23.889 ( -4.934 4.934 -4.007) 8.046 24.691 ( 2.767 -2.767 8.681) 9.523 33.200 ( -3.997 3.997 3.868) 6.849 33.249 ( -7.816 7.816 3.712) 11.660 34.200 ( -0.195 0.195 -27.604) 27.605 37.056 ( 5.742 -5.742 -0.526) 8.138 38.779 ( 9.233 -9.233 3.894) 13.626 43.349 ( -0.130 0.130 0.800) 0.821 ======================= Grid point 36 (25/47) ======================= q-point: ( 0.50 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 2.00e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.070 ( 3.930 -3.930 3.593) 6.618 1.181 ( 2.680 -2.680 -10.835) 11.479 1.392 ( -0.905 0.905 -2.913) 3.182 1.504 ( -5.748 5.748 11.783) 14.315 1.772 ( 2.419 -2.419 -11.750) 12.238 2.031 ( -2.492 2.492 -5.970) 6.932 2.159 ( -2.706 2.706 -10.029) 10.735 2.172 ( -7.754 7.754 -11.672) 16.015 2.424 ( -10.259 10.259 7.974) 16.556 3.450 ( -2.631 2.631 -45.688) 45.839 4.091 ( 0.844 -0.844 -9.934) 10.006 4.183 ( -2.684 2.684 -7.081) 8.034 8.239 ( -0.500 0.500 -3.500) 3.571 8.376 ( -5.328 5.328 -1.198) 7.630 9.125 ( 8.494 -8.494 2.073) 12.190 17.168 ( 4.439 -4.439 -10.719) 12.422 17.320 ( -0.351 0.351 7.576) 7.593 18.635 ( -5.775 5.775 -31.798) 32.830 18.888 ( 0.328 -0.328 -1.322) 1.401 19.076 ( 6.884 -6.884 1.047) 9.791 19.465 ( -7.728 7.728 -26.512) 28.676 23.847 ( -2.285 2.285 -2.268) 3.948 23.989 ( -6.539 6.539 -2.796) 9.661 24.679 ( 5.178 -5.178 5.349) 9.068 33.369 ( -6.778 6.778 2.512) 9.910 33.518 ( -10.047 10.047 3.053) 14.533 33.927 ( -2.239 2.239 -21.233) 21.468 36.859 ( 10.033 -10.033 -0.400) 14.194 38.592 ( 11.569 -11.569 7.650) 18.061 43.357 ( -0.102 0.102 0.071) 0.161 ======================= Grid point 37 (26/47) ======================= q-point: (-0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 2.00e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.003 ( 2.829 -2.829 -6.689) 7.794 1.044 ( -3.400 3.400 -3.337) 5.853 1.368 ( -0.701 0.701 -3.212) 3.362 1.516 ( 5.049 -5.049 -10.615) 12.794 1.799 ( -6.551 6.551 11.989) 15.151 2.025 ( -3.002 3.002 -4.215) 5.983 2.117 ( -3.616 3.616 -9.925) 11.165 2.301 ( -8.232 8.232 -2.535) 11.914 2.744 ( -3.215 3.215 8.478) 9.620 3.175 ( -12.033 12.033 -25.119) 30.341 4.047 ( -5.472 5.472 -3.752) 8.600 4.221 ( -5.447 5.447 -2.815) 8.201 8.227 ( -1.254 1.254 -1.783) 2.514 8.523 ( -6.508 6.508 1.658) 9.351 8.921 ( 8.641 -8.641 -1.109) 12.270 16.962 ( 5.618 -5.618 -3.594) 8.720 17.551 ( -1.587 1.587 20.914) 21.034 18.589 ( -16.922 16.922 -20.435) 31.469 18.876 ( -0.120 0.120 -0.306) 0.350 18.946 ( 3.832 -3.832 -0.261) 5.426 19.390 ( -11.511 11.511 -19.995) 25.784 23.891 ( -2.872 2.872 -0.926) 4.166 24.118 ( -5.866 5.866 -0.671) 8.323 24.581 ( 6.402 -6.402 1.729) 9.217 33.558 ( -6.907 6.907 0.996) 9.819 33.576 ( 4.128 -4.128 -4.450) 7.341 34.017 ( -18.862 18.862 -6.231) 27.393 36.599 ( 10.970 -10.970 -0.154) 15.515 38.429 ( 9.954 -9.954 7.616) 16.004 43.359 ( -0.129 0.129 -0.132) 0.225 ======================= Grid point 39 (27/47) ======================= q-point: (-0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 2.00e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.904 ( 2.287 -2.287 -0.000) 3.234 1.187 ( -8.845 8.845 0.000) 12.509 1.322 ( 6.153 -6.153 -0.000) 8.701 1.392 ( -2.744 2.744 0.000) 3.880 2.057 ( -5.684 5.684 0.000) 8.039 2.084 ( -4.211 4.211 0.000) 5.955 2.102 ( -3.118 3.118 0.000) 4.409 2.431 ( -3.244 3.244 0.000) 4.588 2.658 ( 10.093 -10.093 -0.000) 14.273 3.459 ( -19.714 19.714 0.000) 27.880 4.283 ( -15.212 15.212 0.000) 21.513 4.365 ( -7.741 7.741 0.000) 10.948 8.263 ( -2.743 2.743 0.000) 3.879 8.700 ( -6.438 6.438 0.000) 9.105 8.716 ( 6.966 -6.966 -0.000) 9.851 16.843 ( 1.967 -1.967 -0.000) 2.782 17.744 ( -3.736 3.736 0.000) 5.284 18.805 ( -6.338 6.338 0.000) 8.964 18.887 ( -0.871 0.871 0.000) 1.232 18.902 ( -0.177 0.177 0.000) 0.251 19.746 ( -31.866 31.866 0.000) 45.066 23.954 ( -2.715 2.715 0.000) 3.839 24.235 ( -3.867 3.867 0.000) 5.468 24.436 ( 6.089 -6.089 -0.000) 8.611 33.419 ( 5.763 -5.763 -0.000) 8.150 33.688 ( -2.964 2.964 0.000) 4.191 34.481 ( -22.731 22.731 0.000) 32.146 36.378 ( 6.768 -6.768 -0.000) 9.572 38.281 ( 7.083 -7.083 -0.000) 10.017 43.360 ( 0.018 -0.018 -0.000) 0.025 ======================= Grid point 46 (28/47) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 2.00e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.235 ( 0.000 -0.000 -4.270) 4.270 1.235 ( 0.000 -0.000 -4.270) 4.270 1.361 ( -0.000 0.000 4.320) 4.320 1.361 ( -0.000 0.000 4.320) 4.320 1.661 ( -0.000 0.000 1.775) 1.775 2.001 ( 0.000 -0.000 -3.711) 3.711 2.039 ( 0.000 -0.000 -20.965) 20.965 2.090 ( 0.000 -0.000 -10.855) 10.855 2.090 ( 0.000 -0.000 -10.855) 10.855 3.417 ( 0.000 -0.000 -52.587) 52.587 4.127 ( 0.000 -0.000 -8.246) 8.246 4.127 ( 0.000 -0.000 -8.246) 8.246 8.228 ( 0.000 -0.000 -3.354) 3.354 8.228 ( 0.000 -0.000 -3.354) 3.354 9.373 ( -0.000 0.000 4.375) 4.375 17.244 ( 0.000 -0.000 -14.228) 14.228 17.244 ( 0.000 -0.000 -14.228) 14.228 18.581 ( 0.000 -0.000 -52.199) 52.199 18.899 ( 0.000 -0.000 -1.752) 1.752 19.308 ( -0.000 0.000 2.234) 2.234 19.308 ( -0.000 0.000 2.234) 2.234 23.788 ( 0.000 -0.000 -2.779) 2.779 23.788 ( 0.000 -0.000 -2.779) 2.779 24.818 ( -0.000 0.000 6.623) 6.623 33.192 ( -0.000 0.000 2.819) 2.819 33.192 ( -0.000 0.000 2.819) 2.819 33.941 ( 0.000 -0.000 -17.539) 17.539 37.120 ( 0.000 -0.000 -0.355) 0.355 38.900 ( -0.000 0.000 0.450) 0.450 43.356 ( -0.000 0.000 0.435) 0.435 ======================= Grid point 47 (29/47) ======================= q-point: ( 0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 2.00e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.127 ( 1.736 -1.736 -6.898) 7.322 1.221 ( -0.223 0.223 -1.612) 1.643 1.303 ( 5.052 -5.052 -7.686) 10.494 1.508 ( -4.235 4.235 8.764) 10.615 1.659 ( 1.128 -1.128 -9.692) 9.823 1.745 ( -8.971 8.971 -21.867) 25.281 1.964 ( -0.013 0.013 -2.067) 2.067 1.988 ( -1.505 1.505 -8.860) 9.112 2.176 ( -13.539 13.539 -2.143) 19.267 2.975 ( -0.662 0.662 -22.492) 22.511 4.037 ( 1.396 -1.396 -4.362) 4.788 4.070 ( -1.297 1.297 -3.884) 4.295 8.201 ( -0.152 0.152 -1.682) 1.696 8.245 ( -3.745 3.745 -1.352) 5.467 9.336 ( 6.213 -6.213 1.984) 9.008 17.110 ( 0.582 -0.582 -7.068) 7.116 17.242 ( -9.875 9.875 0.009) 13.966 18.086 ( 0.432 -0.432 -31.458) 31.464 18.880 ( 0.166 -0.166 -0.871) 0.903 19.254 ( 5.897 -5.897 1.041) 8.405 19.313 ( 1.162 -1.162 -0.842) 1.847 23.779 ( -1.434 1.434 -1.428) 2.480 23.821 ( -4.713 4.713 -1.567) 6.847 24.838 ( 3.353 -3.353 3.343) 5.802 33.264 ( -3.863 3.863 1.429) 5.647 33.311 ( -7.743 7.743 1.426) 11.043 33.766 ( 1.597 -1.597 -9.169) 9.442 37.047 ( 5.776 -5.776 -0.192) 8.171 38.837 ( 5.446 -5.446 1.169) 7.790 43.358 ( 0.082 -0.082 0.092) 0.148 ======================= Grid point 48 (30/47) ======================= q-point: (-0.40 -0.60 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 2.00e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.992 ( 4.083 -4.083 -0.000) 5.774 1.028 ( 2.793 -2.793 -0.000) 3.950 1.297 ( -2.120 2.120 0.000) 2.998 1.549 ( 3.064 -3.064 -0.000) 4.333 1.716 ( -7.418 7.418 0.000) 10.490 1.959 ( -0.911 0.911 0.000) 1.288 1.969 ( -2.240 2.240 0.000) 3.168 1.973 ( -15.920 15.920 0.000) 22.514 2.564 ( -17.937 17.937 0.000) 25.366 2.853 ( 0.220 -0.220 -0.000) 0.310 3.976 ( 0.799 -0.799 -0.000) 1.130 4.100 ( -3.231 3.231 0.000) 4.569 8.197 ( -0.443 0.443 0.000) 0.626 8.364 ( -6.592 6.592 0.000) 9.323 9.149 ( 9.804 -9.804 -0.000) 13.865 17.037 ( 2.651 -2.651 -0.000) 3.749 17.756 ( -26.503 26.503 0.000) 37.481 17.781 ( 4.329 -4.329 -0.000) 6.123 18.872 ( 0.080 -0.080 -0.000) 0.113 19.089 ( 7.555 -7.555 -0.000) 10.684 19.256 ( 1.883 -1.883 -0.000) 2.663 23.819 ( -2.537 2.537 0.000) 3.588 23.954 ( -6.880 6.880 0.000) 9.730 24.745 ( 5.904 -5.904 -0.000) 8.349 33.399 ( -6.583 6.583 0.000) 9.310 33.584 ( -14.350 14.350 0.000) 20.294 33.647 ( 3.581 -3.581 -0.000) 5.064 36.855 ( 10.030 -10.030 -0.000) 14.185 38.684 ( 8.281 -8.281 -0.000) 11.711 43.357 ( 0.023 -0.023 -0.000) 0.033 ======================= Grid point 60 (31/47) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 2.00e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.106 ( -0.000 0.000 0.000) 0.000 1.106 ( -0.000 0.000 0.000) 0.000 1.313 ( -0.000 0.000 0.000) 0.000 1.510 ( -0.000 0.000 0.000) 0.000 1.510 ( -0.000 0.000 0.000) 0.000 1.674 ( -0.000 0.000 0.000) 0.000 1.912 ( 0.000 -0.000 -0.000) 0.000 1.912 ( 0.000 -0.000 -0.000) 0.000 1.955 ( -0.000 0.000 0.000) 0.000 2.855 ( 0.000 -0.000 -0.000) 0.000 4.032 ( -0.000 0.000 0.000) 0.000 4.032 ( -0.000 0.000 0.000) 0.000 8.190 ( -0.000 0.000 0.000) 0.000 8.190 ( -0.000 0.000 0.000) 0.000 9.426 ( -0.000 0.000 0.000) 0.000 17.070 ( -0.000 0.000 0.000) 0.000 17.070 ( -0.000 0.000 0.000) 0.000 17.938 ( -0.000 0.000 0.000) 0.000 18.877 ( -0.000 0.000 0.000) 0.000 19.335 ( -0.000 0.000 0.000) 0.000 19.335 ( -0.000 0.000 0.000) 0.000 23.753 ( -0.000 0.000 0.000) 0.000 23.753 ( -0.000 0.000 0.000) 0.000 24.899 ( -0.000 0.000 0.000) 0.000 33.226 ( -0.000 0.000 0.000) 0.000 33.226 ( -0.000 0.000 0.000) 0.000 33.735 ( -0.000 0.000 0.000) 0.000 37.115 ( -0.000 0.000 0.000) 0.000 38.904 ( -0.000 0.000 0.000) 0.000 43.360 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 132 (32/47) ======================= q-point: ( 0.30 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 2.00e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.691 ( -0.000 0.889 11.274) 11.309 0.768 ( -0.000 5.848 12.317) 13.635 1.365 ( -0.000 11.674 14.984) 18.995 1.774 ( 0.000 -4.724 -9.070) 10.226 1.849 ( 0.000 1.788 -4.937) 5.251 2.192 ( -0.000 0.602 1.027) 1.191 2.258 ( 0.000 0.462 -5.349) 5.369 2.383 ( 0.000 -2.966 -1.723) 3.431 2.459 ( -0.000 2.424 -0.989) 2.618 4.689 ( 0.000 -9.854 -16.202) 18.963 4.839 ( 0.000 0.623 -14.233) 14.246 5.481 ( 0.000 -9.651 -24.026) 25.892 8.545 ( 0.000 -1.110 -9.264) 9.330 8.553 ( 0.000 -0.010 -6.682) 6.682 8.986 ( -0.000 -4.831 5.637) 7.424 17.799 ( 0.000 -29.167 -17.544) 34.037 18.226 ( 0.000 -1.586 -19.283) 19.348 18.996 ( 0.000 -2.534 -2.267) 3.400 19.050 ( 0.000 -3.460 -0.907) 3.577 19.068 ( 0.000 -5.763 2.683) 6.357 21.956 ( 0.000 -6.702 -55.534) 55.937 24.004 ( 0.000 2.783 -4.140) 4.988 24.117 ( -0.000 8.709 -4.974) 10.030 24.316 ( -0.000 -2.365 9.343) 9.637 33.026 ( -0.000 3.662 5.193) 6.355 33.205 ( -0.000 14.868 5.840) 15.973 35.680 ( 0.000 10.008 -51.449) 52.413 36.968 ( 0.000 -18.116 1.295) 18.162 38.379 ( 0.000 -24.180 11.463) 26.760 43.285 ( -0.000 1.716 3.226) 3.654 ======================= Grid point 133 (33/47) ======================= q-point: ( 0.40 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 2.00e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.825 ( -2.349 1.174 7.586) 8.027 1.009 ( -4.870 5.795 11.625) 13.872 1.504 ( 1.973 -0.080 -1.509) 2.485 1.612 ( -1.860 -6.142 -10.689) 12.468 1.979 ( -2.055 13.316 6.446) 14.936 2.120 ( 6.044 -0.490 -0.140) 6.066 2.268 ( -5.123 0.787 -3.040) 6.009 2.330 ( -3.379 -3.345 -3.173) 5.717 2.462 ( 1.299 2.490 -2.030) 3.466 4.378 ( -6.087 -13.713 -17.303) 22.902 4.658 ( 1.863 -0.163 -14.275) 14.397 5.009 ( 5.474 -10.384 -28.575) 30.892 8.425 ( -0.052 -1.671 -7.475) 7.659 8.505 ( 0.808 2.395 -3.296) 4.154 8.967 ( 0.497 -6.351 3.240) 7.147 17.280 ( 1.704 -23.976 -12.067) 26.895 17.874 ( 17.688 -2.136 -16.875) 24.540 18.937 ( 0.240 -2.706 -1.943) 3.340 18.977 ( 1.830 -2.823 -2.318) 4.085 19.013 ( 1.399 -5.236 1.213) 5.554 21.264 ( -12.634 -9.058 -55.962) 58.081 23.980 ( 0.254 2.836 -4.654) 5.456 24.155 ( 1.772 5.396 -1.180) 5.801 24.400 ( -3.066 -2.507 5.853) 7.067 33.190 ( -7.687 5.084 5.326) 10.645 33.465 ( -1.838 13.955 5.879) 15.254 35.221 ( -5.440 7.800 -49.145) 50.057 36.731 ( 1.118 -23.908 3.275) 24.157 38.164 ( 18.083 -16.001 13.423) 27.626 43.334 ( -0.443 1.119 1.592) 1.996 ======================= Grid point 134 (34/47) ======================= q-point: ( 0.50 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 2.00e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.966 ( -6.623 2.929 3.750) 8.155 1.273 ( -5.363 4.206 8.546) 10.931 1.404 ( -0.319 -6.473 -9.537) 11.531 1.456 ( -0.405 -0.230 -1.463) 1.535 1.890 ( 10.557 -3.349 -5.764) 12.486 2.231 ( -4.099 -0.006 -4.541) 6.118 2.326 ( -6.381 -0.001 -3.823) 7.439 2.412 ( -2.957 5.348 5.178) 8.010 2.465 ( -2.380 7.289 3.732) 8.528 4.136 ( -14.452 -14.468 -15.126) 25.436 4.408 ( 0.825 -3.759 -27.816) 28.081 4.565 ( 4.986 -1.902 -12.223) 13.337 8.342 ( -1.507 -1.346 -4.986) 5.380 8.504 ( 3.066 2.990 0.996) 4.397 8.916 ( -1.394 -5.000 -0.627) 5.228 16.973 ( 0.309 -12.247 -0.166) 12.252 17.424 ( 23.659 -2.621 -9.799) 25.742 18.889 ( -0.214 -1.624 -1.524) 2.237 18.904 ( 0.805 -1.327 -2.595) 3.024 18.957 ( 0.548 -2.630 -0.395) 2.715 20.769 ( -26.929 -7.082 -49.645) 56.921 23.961 ( -1.317 1.808 -4.214) 4.771 24.177 ( 4.346 2.453 3.207) 5.932 24.455 ( -3.270 -1.700 1.239) 3.888 33.429 ( -10.860 5.697 4.479) 13.056 33.663 ( -1.235 5.752 2.189) 6.277 34.862 ( -12.312 6.101 -41.290) 43.516 36.498 ( 2.381 -17.724 4.374) 18.410 37.947 ( 25.165 -7.559 18.476) 32.121 43.359 ( -0.407 0.446 0.360) 0.703 ======================= Grid point 135 (35/47) ======================= q-point: (-0.40 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 2.00e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.135 ( -5.281 0.000 -5.281) 7.469 1.167 ( -3.480 -0.000 -3.480) 4.922 1.397 ( -0.388 0.000 -0.388) 0.548 1.626 ( 2.131 -0.000 2.131) 3.013 1.628 ( 2.379 0.000 2.379) 3.364 2.219 ( -4.978 0.000 -4.978) 7.041 2.343 ( -5.281 -0.000 -5.281) 7.469 2.419 ( -1.095 0.000 -1.095) 1.548 2.662 ( 2.011 0.000 2.011) 2.843 4.036 ( -14.938 0.000 -14.938) 21.126 4.155 ( -15.951 -0.000 -15.951) 22.558 4.474 ( -2.369 0.000 -2.369) 3.351 8.313 ( -3.061 0.000 -3.061) 4.329 8.512 ( 3.980 0.000 3.980) 5.629 8.888 ( -2.972 0.000 -2.972) 4.203 16.945 ( 2.904 0.000 2.904) 4.107 17.150 ( 8.643 0.000 8.643) 12.223 18.872 ( -1.170 0.000 -1.170) 1.655 18.875 ( -1.142 -0.000 -1.142) 1.615 18.935 ( -0.360 0.000 -0.360) 0.508 20.589 ( -39.423 0.000 -39.423) 55.752 23.954 ( -3.020 -0.000 -3.020) 4.271 24.185 ( 5.199 0.000 5.199) 7.353 24.471 ( -1.911 0.000 -1.911) 2.703 33.631 ( -2.535 0.000 -2.535) 3.585 33.652 ( -1.978 -0.000 -1.978) 2.797 34.722 ( -26.046 0.000 -26.046) 36.834 36.399 ( 3.919 0.000 3.919) 5.542 37.859 ( 23.903 0.000 23.903) 33.805 43.365 ( -0.212 0.000 -0.212) 0.299 ======================= Grid point 144 (36/47) ======================= q-point: ( 0.40 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 2.00e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.954 ( -0.000 -3.758 10.730) 11.369 1.058 ( -0.000 3.412 12.054) 12.527 1.489 ( 0.000 -0.718 -4.107) 4.170 1.529 ( 0.000 -3.866 -11.497) 12.130 1.848 ( -0.000 15.560 3.208) 15.887 2.119 ( 0.000 0.173 -6.063) 6.066 2.209 ( -0.000 1.133 1.196) 1.648 2.288 ( 0.000 -2.372 -6.630) 7.041 2.384 ( 0.000 4.381 -5.695) 7.185 4.289 ( 0.000 -10.703 -16.109) 19.341 4.454 ( 0.000 1.300 -20.412) 20.453 4.708 ( 0.000 -1.650 -38.941) 38.976 8.347 ( 0.000 -0.460 -6.932) 6.947 8.408 ( 0.000 4.556 -5.242) 6.945 9.125 ( 0.000 -8.347 5.601) 10.052 17.417 ( 0.000 -20.111 -13.703) 24.335 17.733 ( 0.000 2.802 -20.747) 20.936 18.941 ( 0.000 -1.235 -2.331) 2.638 19.018 ( 0.000 -9.188 -3.114) 9.701 19.149 ( 0.000 -6.694 3.673) 7.636 20.420 ( 0.000 8.674 -68.755) 69.300 23.893 ( 0.000 1.697 -4.837) 5.126 24.007 ( -0.000 9.872 -4.062) 10.675 24.549 ( -0.000 -4.834 9.674) 10.814 33.149 ( -0.000 4.000 4.916) 6.338 33.324 ( -0.000 16.031 4.265) 16.588 34.600 ( 0.000 3.831 -38.085) 38.277 36.980 ( 0.000 -13.594 0.039) 13.594 38.612 ( 0.000 -18.144 7.921) 19.798 43.339 ( -0.000 0.565 1.366) 1.478 ======================= Grid point 145 (37/47) ======================= q-point: ( 0.50 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 2.00e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.995 ( 1.184 -3.359 6.147) 7.105 1.266 ( -3.277 2.263 5.038) 6.422 1.350 ( -2.827 -4.347 -6.178) 8.066 1.428 ( -0.932 0.032 -3.073) 3.211 1.924 ( 5.607 1.297 -7.932) 9.800 2.086 ( -4.926 2.291 -6.265) 8.292 2.199 ( -4.376 -1.372 -7.468) 8.764 2.355 ( -1.116 8.114 -4.670) 9.429 2.372 ( -2.694 8.658 7.204) 11.581 3.989 ( -3.332 -6.925 -26.328) 27.427 4.024 ( -4.573 -9.399 -32.141) 33.798 4.440 ( 3.521 5.962 -12.265) 14.085 8.278 ( -0.913 -0.497 -4.720) 4.833 8.442 ( -0.585 7.671 -1.909) 7.926 9.039 ( 2.331 -11.273 2.498) 11.779 17.135 ( -0.221 -12.537 0.320) 12.543 17.490 ( 11.421 3.672 -13.827) 18.305 18.858 ( -0.093 -2.259 -10.254) 10.500 18.903 ( 0.319 -1.303 -1.139) 1.759 19.060 ( 5.529 -6.821 1.721) 8.947 19.857 ( -17.941 2.661 -55.217) 58.119 23.866 ( -2.101 1.267 -4.531) 5.153 24.103 ( -0.475 11.299 -2.285) 11.537 24.566 ( 1.171 -7.541 6.803) 10.224 33.304 ( -6.932 5.487 4.057) 9.727 33.565 ( -2.190 12.567 2.828) 13.066 34.254 ( -2.683 6.025 -31.376) 32.061 36.779 ( 3.371 -16.875 1.139) 17.246 38.465 ( 10.330 -13.261 10.989) 20.083 43.355 ( -0.181 0.270 0.302) 0.443 ======================= Grid point 146 (38/47) ======================= q-point: ( 0.60 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 2.00e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.023 ( -3.985 -0.178 -0.868) 4.083 1.120 ( 2.335 -2.195 -7.833) 8.463 1.388 ( -0.709 -0.497 -1.054) 1.364 1.605 ( -10.841 3.565 11.142) 15.949 1.691 ( 8.412 -3.695 -12.333) 15.379 2.068 ( -5.664 0.598 -7.712) 9.587 2.182 ( -7.048 0.625 -8.047) 10.715 2.353 ( -2.764 3.976 -4.279) 6.462 2.677 ( -2.673 7.835 8.358) 11.763 3.570 ( -5.091 7.675 -35.042) 36.232 3.855 ( -18.919 -12.195 -8.489) 24.057 4.385 ( 1.338 6.397 -4.689) 8.043 8.246 ( -1.751 0.140 -2.900) 3.390 8.548 ( -0.173 8.049 2.413) 8.404 8.887 ( 1.738 -9.825 -1.738) 10.128 17.066 ( 7.842 -2.901 1.594) 8.512 17.334 ( 4.588 0.569 8.780) 9.923 18.776 ( -5.102 5.122 -10.417) 12.680 18.875 ( -0.104 -2.293 0.064) 2.297 18.950 ( 2.671 -2.201 -0.973) 3.595 19.602 ( -30.042 3.294 -41.425) 51.278 23.868 ( -4.478 0.155 -3.190) 5.500 24.216 ( 1.796 10.499 0.528) 10.665 24.509 ( 1.372 -8.553 2.546) 9.029 33.513 ( -9.044 5.802 2.488) 11.030 33.630 ( 1.635 -2.348 -5.054) 5.807 34.157 ( -12.699 12.550 -16.799) 24.514 36.566 ( 6.042 -10.926 1.609) 12.588 38.345 ( 13.765 -6.592 13.211) 20.186 43.359 ( -0.249 0.081 -0.179) 0.317 ======================= Grid point 147 (39/47) ======================= q-point: (-0.30 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 2.00e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( 3.015 -0.335 -4.197) 5.178 1.183 ( -9.553 6.971 -0.322) 11.831 1.359 ( 4.747 -2.550 -2.744) 6.047 1.429 ( 2.230 -0.997 -7.080) 7.489 1.899 ( -9.078 2.522 10.838) 14.361 2.083 ( -6.852 1.849 -4.824) 8.582 2.172 ( -5.915 1.327 -8.130) 10.141 2.409 ( -4.510 0.947 0.013) 4.608 2.658 ( 9.141 -9.729 -0.965) 13.384 3.580 ( -14.361 19.629 -13.350) 27.745 4.014 ( -32.045 -2.033 -1.713) 32.155 4.450 ( -4.365 6.162 -0.176) 7.553 8.258 ( -3.274 1.197 -1.342) 3.735 8.629 ( 2.683 -4.755 5.089) 7.464 8.795 ( -1.836 5.573 -4.404) 7.336 16.933 ( 9.407 3.635 -1.057) 10.141 17.554 ( -7.979 -1.345 17.012) 18.838 18.834 ( -3.052 5.099 -1.526) 6.135 18.865 ( -3.617 -1.731 -0.005) 4.010 18.933 ( 1.456 3.401 0.037) 3.700 19.719 ( -45.015 12.996 -26.712) 53.933 23.898 ( -6.001 -1.162 -1.398) 6.270 24.303 ( 4.161 3.569 4.442) 7.056 24.410 ( 0.969 -3.445 -3.109) 4.741 33.447 ( 4.389 -6.218 -6.358) 9.917 33.672 ( -4.150 2.056 0.503) 4.659 34.368 ( -26.472 4.032 -5.762) 27.390 36.455 ( 7.425 4.210 1.061) 8.601 38.295 ( 12.750 0.223 10.482) 16.507 43.359 ( -0.118 -0.090 -0.188) 0.240 ======================= Grid point 148 (40/47) ======================= q-point: (-0.20 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 2.00e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.890 ( 6.035 1.217 -0.000) 6.156 1.168 ( 9.579 -5.616 -0.000) 11.104 1.396 ( -10.731 7.312 0.000) 12.985 1.457 ( -4.236 2.284 0.000) 4.813 2.104 ( -6.227 -2.578 -0.000) 6.740 2.119 ( -6.508 0.352 0.000) 6.518 2.208 ( -4.670 4.280 0.000) 6.334 2.347 ( 12.794 -11.831 -0.000) 17.426 2.466 ( -2.979 -2.335 -0.000) 3.785 3.932 ( -17.355 18.787 0.000) 25.577 4.415 ( -27.840 3.966 0.000) 28.121 4.637 ( -17.066 6.502 0.000) 18.263 8.321 ( -5.674 1.880 0.000) 5.978 8.548 ( -0.137 -6.903 -0.000) 6.904 8.895 ( 0.751 9.835 0.000) 9.864 16.977 ( -1.705 13.482 0.000) 13.590 17.785 ( -14.613 -0.656 0.000) 14.628 18.886 ( -1.697 2.319 0.000) 2.874 18.920 ( -3.936 1.538 0.000) 4.226 18.976 ( 2.568 6.555 0.000) 7.040 20.349 ( -55.668 15.582 0.000) 57.808 23.944 ( -6.120 -2.162 -0.000) 6.491 24.251 ( -0.426 -9.552 -0.000) 9.562 24.393 ( 6.157 7.772 0.000) 9.915 33.274 ( 5.317 -6.134 -0.000) 8.118 33.646 ( 2.633 -7.845 -0.000) 8.275 34.729 ( -39.559 -3.237 0.000) 39.691 36.524 ( 6.459 19.696 0.000) 20.728 38.269 ( 11.221 7.375 0.000) 13.427 43.353 ( 0.507 -0.514 -0.000) 0.722 ======================= Grid point 155 (41/47) ======================= q-point: ( 0.50 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 2.00e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.165 ( 0.000 -7.797 5.392) 9.480 1.228 ( 0.000 -1.417 -8.689) 8.804 1.351 ( -0.000 -0.155 8.093) 8.095 1.359 ( 0.000 1.722 -4.742) 5.044 1.794 ( 0.000 5.332 -8.886) 10.363 1.990 ( 0.000 -0.807 -4.611) 4.681 2.086 ( 0.000 -0.406 -9.299) 9.308 2.116 ( 0.000 9.723 -17.292) 19.838 2.294 ( -0.000 13.033 2.896) 13.351 3.424 ( 0.000 1.421 -48.674) 48.695 3.990 ( 0.000 -11.433 -8.514) 14.255 4.247 ( 0.000 8.392 -8.615) 12.027 8.228 ( 0.000 -0.037 -3.177) 3.177 8.315 ( -0.000 7.082 -2.622) 7.552 9.233 ( 0.000 -11.066 3.297) 11.547 17.225 ( 0.000 -2.318 -0.926) 2.497 17.318 ( 0.000 5.850 -13.086) 14.334 18.560 ( 0.000 0.728 -42.964) 42.970 18.896 ( 0.000 -0.027 -1.508) 1.509 19.223 ( 0.000 -6.665 2.308) 7.054 19.300 ( 0.000 -2.518 -13.447) 13.681 23.793 ( 0.000 0.457 -3.288) 3.319 23.930 ( -0.000 11.047 -2.342) 11.292 24.741 ( 0.000 -6.434 6.072) 8.847 33.244 ( -0.000 4.250 2.913) 5.152 33.404 ( -0.000 15.643 2.504) 15.842 33.921 ( 0.000 -0.831 -19.273) 19.291 36.978 ( 0.000 -11.828 -0.107) 11.829 38.752 ( 0.000 -10.663 3.944) 11.369 43.355 ( -0.000 -0.016 0.219) 0.220 ======================= Grid point 156 (42/47) ======================= q-point: ( 0.60 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 2.00e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.026 ( 2.671 -6.509 -5.632) 9.012 1.087 ( 1.954 -3.062 -7.560) 8.387 1.341 ( -1.685 1.776 -4.681) 5.283 1.544 ( -12.904 1.139 7.576) 15.007 1.620 ( 2.912 -1.920 -12.898) 13.362 1.943 ( -3.011 -0.590 -4.102) 5.123 2.017 ( -2.843 1.224 -5.817) 6.590 2.124 ( -4.345 13.548 -8.929) 16.798 2.597 ( -5.089 17.621 9.193) 20.516 3.039 ( -1.660 6.322 -26.693) 27.481 3.793 ( -7.635 -15.466 -4.411) 17.803 4.262 ( 2.469 9.358 -3.629) 10.336 8.205 ( -0.489 0.182 -1.495) 1.584 8.415 ( -2.370 10.378 -0.496) 10.657 9.078 ( 3.784 -14.318 0.817) 14.832 17.174 ( 11.601 4.752 -2.745) 12.834 17.450 ( -8.119 3.912 17.985) 20.117 18.183 ( -11.787 11.511 -40.127) 43.378 18.887 ( 0.569 1.055 -0.264) 1.227 19.054 ( 4.804 -10.357 -1.821) 11.562 19.200 ( -5.635 -7.739 -4.245) 10.472 23.786 ( -3.577 -0.042 -1.902) 4.052 24.064 ( -0.276 13.739 -0.861) 13.769 24.684 ( 2.226 -9.499 2.734) 10.133 33.371 ( -6.421 5.726 1.506) 8.734 33.613 ( -0.886 5.164 1.600) 5.478 33.755 ( -2.743 9.339 -11.170) 14.816 36.795 ( 4.382 -13.977 0.286) 14.650 38.649 ( 6.118 -8.191 4.130) 11.026 43.356 ( -0.084 -0.081 -0.066) 0.134 ======================= Grid point 157 (43/47) ======================= q-point: (-0.30 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 2.00e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.972 ( 2.628 -1.336 -0.000) 2.948 0.997 ( -6.020 4.435 0.000) 7.478 1.345 ( -1.188 1.928 0.000) 2.264 1.465 ( 5.356 -3.776 -0.000) 6.553 1.807 ( -16.361 2.143 0.000) 16.501 1.961 ( -5.014 0.163 0.000) 5.016 2.029 ( -3.444 2.073 0.000) 4.019 2.285 ( -7.722 7.108 0.000) 10.495 2.825 ( 4.265 -3.386 -0.000) 5.446 3.075 ( -11.570 23.493 0.000) 26.188 3.756 ( -20.793 -11.930 -0.000) 23.972 4.331 ( 0.574 9.050 0.000) 9.068 8.211 ( -1.391 0.669 0.000) 1.543 8.586 ( -3.346 11.990 0.000) 12.448 8.858 ( 4.606 -13.728 -0.000) 14.480 17.043 ( 14.305 2.494 -0.000) 14.520 17.653 ( -3.092 -6.304 -0.000) 7.022 18.416 ( -28.397 26.028 0.000) 38.520 18.898 ( -0.185 -7.902 -0.000) 7.905 18.903 ( 1.371 3.336 0.000) 3.607 19.168 ( -11.516 -4.531 -0.000) 12.375 23.828 ( -5.819 -0.675 0.000) 5.858 24.220 ( 1.056 13.426 0.000) 13.468 24.543 ( 3.018 -11.025 -0.000) 11.431 33.530 ( 3.395 -6.090 -0.000) 6.973 33.544 ( -8.380 5.959 0.000) 10.283 33.994 ( -13.506 14.239 0.000) 19.625 36.584 ( 7.201 -8.872 -0.000) 11.427 38.509 ( 9.683 -4.492 -0.000) 10.674 43.356 ( -0.217 -0.006 0.000) 0.217 ======================= Grid point 166 (44/47) ======================= q-point: (-0.40 -0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 2.00e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.081 ( 0.000 -12.157 0.000) 12.157 1.083 ( 0.000 -2.176 0.000) 2.176 1.239 ( -0.000 5.330 -0.000) 5.330 1.502 ( 0.000 -0.479 0.000) 0.479 1.593 ( 0.000 -2.582 0.000) 2.582 1.812 ( -0.000 20.737 0.000) 20.737 1.902 ( 0.000 -0.639 -0.000) 0.639 1.966 ( -0.000 0.621 -0.000) 0.621 2.334 ( -0.000 24.738 0.000) 24.738 2.856 ( -0.000 0.311 -0.000) 0.311 3.892 ( 0.000 -11.702 0.000) 11.702 4.147 ( -0.000 8.670 0.000) 8.670 8.192 ( -0.000 0.179 0.000) 0.179 8.284 ( -0.000 7.814 0.000) 7.814 9.273 ( 0.000 -12.164 0.000) 12.164 17.158 ( -0.000 7.060 0.000) 7.060 17.330 ( -0.000 20.320 0.000) 20.320 17.837 ( 0.000 -7.760 0.000) 7.760 18.878 ( -0.000 0.423 0.000) 0.423 19.212 ( 0.000 -10.273 0.000) 10.273 19.251 ( 0.000 -6.602 0.000) 6.602 23.752 ( 0.000 -0.064 0.000) 0.064 23.902 ( -0.000 11.633 0.000) 11.633 24.816 ( 0.000 -6.998 0.000) 6.998 33.280 ( -0.000 4.340 0.000) 4.340 33.438 ( -0.000 16.549 0.000) 16.549 33.691 ( 0.000 -3.648 0.000) 3.648 36.977 ( 0.000 -11.321 0.000) 11.321 38.798 ( 0.000 -7.605 0.000) 7.605 43.357 ( 0.000 -0.203 0.000) 0.203 ======================= Grid point 262 (45/47) ======================= q-point: ( 0.60 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 2.00e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.002 ( -0.000 -4.419 1.860) 4.794 1.137 ( -0.000 -5.912 -10.070) 11.677 1.377 ( -0.000 -0.472 -2.311) 2.359 1.384 ( 0.000 2.807 8.220) 8.686 1.835 ( 0.000 -0.225 -17.337) 17.338 1.971 ( -0.000 -0.686 -5.534) 5.576 2.067 ( -0.000 -1.173 -6.374) 6.481 2.317 ( -0.000 4.006 -8.640) 9.524 2.630 ( 0.000 13.181 10.551) 16.884 3.519 ( 0.000 7.096 -38.118) 38.773 3.607 ( 0.000 -20.354 -9.360) 22.403 4.408 ( 0.000 2.940 -5.556) 6.286 8.224 ( -0.000 -0.370 -2.524) 2.551 8.546 ( 0.000 12.046 -0.073) 12.046 8.911 ( 0.000 -14.821 0.438) 14.827 17.133 ( 0.000 -4.646 15.245) 15.938 17.486 ( -0.000 7.614 -9.509) 12.182 18.663 ( -0.000 6.148 -27.677) 28.351 18.874 ( -0.000 -4.324 0.083) 4.325 19.039 ( 0.000 -7.726 2.250) 8.047 19.159 ( -0.000 -6.483 -30.135) 30.825 23.808 ( -0.000 0.811 -4.599) 4.671 24.241 ( -0.000 13.943 -0.331) 13.946 24.525 ( -0.000 -11.561 4.346) 12.351 33.376 ( 0.000 6.501 3.141) 7.220 33.645 ( -0.000 -0.197 -2.922) 2.929 34.028 ( -0.000 9.441 -17.928) 20.262 36.636 ( 0.000 -13.009 2.949) 13.339 38.526 ( -0.000 -6.135 8.905) 10.814 43.356 ( -0.000 0.033 -0.139) 0.143 ======================= Grid point 263 (46/47) ======================= q-point: (-0.30 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 2.00e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.959 ( -1.375 0.000 -1.375) 1.945 1.037 ( -4.472 0.000 -4.472) 6.324 1.361 ( -1.415 0.000 -1.415) 2.001 1.567 ( -3.967 -0.000 -3.967) 5.610 1.588 ( -4.596 0.000 -4.596) 6.499 1.935 ( -3.962 0.000 -3.962) 5.602 2.029 ( -4.622 -0.000 -4.622) 6.537 2.282 ( -4.235 0.000 -4.235) 5.990 2.815 ( 4.042 0.000 4.042) 5.717 3.334 ( -8.940 0.000 -8.940) 12.643 3.391 ( -12.076 -0.000 -12.076) 17.078 4.390 ( -1.028 -0.000 -1.028) 1.453 8.208 ( -0.996 0.000 -0.996) 1.408 8.691 ( 2.534 -0.000 2.534) 3.583 8.749 ( -2.143 0.000 -2.143) 3.030 17.256 ( 11.498 0.000 11.498) 16.261 17.456 ( 3.214 0.000 3.214) 4.546 18.459 ( -26.859 -0.000 -26.859) 37.984 18.812 ( -0.904 -0.000 -0.904) 1.278 18.968 ( 1.130 0.000 1.130) 1.598 19.043 ( -7.625 0.000 -7.625) 10.783 23.785 ( -2.782 0.000 -2.782) 3.934 24.386 ( 2.511 -0.000 2.511) 3.552 24.420 ( -0.334 0.000 -0.334) 0.472 33.515 ( -1.676 0.000 -1.676) 2.370 33.526 ( -2.473 -0.000 -2.473) 3.498 34.003 ( -5.805 0.000 -5.805) 8.210 36.572 ( 2.427 0.000 2.427) 3.432 38.541 ( 6.192 0.000 6.192) 8.758 43.355 ( -0.168 0.000 -0.168) 0.238 ======================= Grid point 274 (47/47) ======================= q-point: (-0.30 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 2.00e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.927 ( 0.000 -0.366 0.000) 0.366 0.999 ( 0.000 -4.517 0.000) 4.517 1.321 ( -0.000 1.802 -0.000) 1.802 1.503 ( -0.000 0.803 0.000) 0.803 1.539 ( 0.000 -2.052 0.000) 2.052 1.890 ( 0.000 -0.289 -0.000) 0.289 1.977 ( -0.000 0.278 -0.000) 0.278 2.178 ( -0.000 7.842 0.000) 7.842 2.874 ( -0.000 0.869 0.000) 0.869 2.938 ( -0.000 25.507 -0.000) 25.507 3.498 ( 0.000 -21.008 0.000) 21.008 4.344 ( -0.000 5.569 0.000) 5.569 8.196 ( -0.000 0.110 0.000) 0.110 8.545 ( -0.000 13.919 0.000) 13.919 8.915 ( 0.000 -16.624 0.000) 16.624 17.370 ( -0.000 10.198 0.000) 10.198 17.616 ( 0.000 -10.278 0.000) 10.278 17.869 ( -0.000 19.712 -0.000) 19.712 18.895 ( 0.000 -13.430 -0.000) 13.430 18.923 ( -0.000 3.908 0.000) 3.908 19.067 ( 0.000 -7.853 0.000) 7.853 23.751 ( 0.000 -0.040 0.000) 0.040 24.237 ( -0.000 15.416 0.000) 15.416 24.579 ( 0.000 -12.752 0.000) 12.752 33.414 ( -0.000 6.633 0.000) 6.633 33.571 ( 0.000 -6.208 0.000) 6.208 33.854 ( -0.000 13.410 0.000) 13.410 36.670 ( 0.000 -10.607 0.000) 10.607 38.638 ( 0.000 -4.266 0.000) 4.266 43.353 ( 0.000 -0.090 0.000) 0.090 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/30000 10.0 12.463 12.463 12.463 0.000 -0.000 -0.000 3/30000 20.0 3.842 3.842 3.842 0.000 -0.000 -0.000 3/30000 30.0 2.461 2.461 2.461 0.000 -0.000 -0.000 3/30000 40.0 1.837 1.837 1.837 0.000 -0.000 -0.000 3/30000 50.0 1.473 1.473 1.473 0.000 -0.000 -0.000 3/30000 60.0 1.235 1.235 1.235 0.000 -0.000 -0.000 3/30000 70.0 1.067 1.067 1.067 0.000 -0.000 -0.000 3/30000 80.0 0.941 0.941 0.941 0.000 -0.000 -0.000 3/30000 90.0 0.844 0.844 0.844 0.000 -0.000 -0.000 3/30000 100.0 0.766 0.766 0.766 0.000 -0.000 -0.000 3/30000 110.0 0.703 0.703 0.703 0.000 -0.000 -0.000 3/30000 120.0 0.652 0.652 0.652 0.000 -0.000 -0.000 3/30000 130.0 0.609 0.609 0.609 0.000 -0.000 -0.000 3/30000 140.0 0.573 0.573 0.573 0.000 -0.000 -0.000 3/30000 150.0 0.543 0.543 0.543 0.000 -0.000 -0.000 3/30000 160.0 0.518 0.518 0.518 0.000 -0.000 -0.000 3/30000 170.0 0.495 0.495 0.495 0.000 -0.000 -0.000 3/30000 180.0 0.476 0.476 0.476 0.000 -0.000 -0.000 3/30000 190.0 0.459 0.459 0.459 0.000 -0.000 -0.000 3/30000 200.0 0.444 0.444 0.444 0.000 -0.000 -0.000 3/30000 210.0 0.431 0.431 0.431 0.000 -0.000 -0.000 3/30000 220.0 0.418 0.418 0.418 0.000 -0.000 -0.000 3/30000 230.0 0.407 0.407 0.407 0.000 -0.000 -0.000 3/30000 240.0 0.396 0.396 0.396 0.000 -0.000 -0.000 3/30000 250.0 0.386 0.386 0.386 0.000 -0.000 -0.000 3/30000 260.0 0.377 0.377 0.377 0.000 -0.000 -0.000 3/30000 270.0 0.368 0.368 0.368 0.000 -0.000 -0.000 3/30000 280.0 0.360 0.360 0.360 0.000 -0.000 -0.000 3/30000 290.0 0.352 0.352 0.352 0.000 -0.000 -0.000 3/30000 300.0 0.345 0.345 0.345 0.000 -0.000 -0.000 3/30000 310.0 0.338 0.338 0.338 0.000 -0.000 -0.000 3/30000 320.0 0.331 0.331 0.331 0.000 -0.000 -0.000 3/30000 330.0 0.324 0.324 0.324 0.000 -0.000 -0.000 3/30000 340.0 0.318 0.318 0.318 0.000 -0.000 -0.000 3/30000 350.0 0.312 0.312 0.312 0.000 -0.000 -0.000 3/30000 360.0 0.306 0.306 0.306 0.000 -0.000 -0.000 3/30000 370.0 0.300 0.300 0.300 0.000 -0.000 -0.000 3/30000 380.0 0.295 0.295 0.295 0.000 -0.000 -0.000 3/30000 390.0 0.289 0.289 0.289 0.000 -0.000 -0.000 3/30000 400.0 0.284 0.284 0.284 0.000 -0.000 -0.000 3/30000 410.0 0.279 0.279 0.279 0.000 -0.000 -0.000 3/30000 420.0 0.274 0.274 0.274 0.000 -0.000 -0.000 3/30000 430.0 0.270 0.270 0.270 0.000 -0.000 -0.000 3/30000 440.0 0.265 0.265 0.265 0.000 -0.000 -0.000 3/30000 450.0 0.261 0.261 0.261 0.000 -0.000 -0.000 3/30000 460.0 0.256 0.256 0.256 0.000 -0.000 -0.000 3/30000 470.0 0.252 0.252 0.252 0.000 -0.000 -0.000 3/30000 480.0 0.248 0.248 0.248 0.000 -0.000 -0.000 3/30000 490.0 0.244 0.244 0.244 0.000 -0.000 -0.000 3/30000 500.0 0.241 0.241 0.241 0.000 -0.000 -0.000 3/30000 510.0 0.237 0.237 0.237 0.000 -0.000 -0.000 3/30000 520.0 0.233 0.233 0.233 0.000 -0.000 -0.000 3/30000 530.0 0.230 0.230 0.230 0.000 -0.000 -0.000 3/30000 540.0 0.226 0.226 0.226 0.000 -0.000 -0.000 3/30000 550.0 0.223 0.223 0.223 0.000 -0.000 -0.000 3/30000 560.0 0.220 0.220 0.220 0.000 -0.000 -0.000 3/30000 570.0 0.217 0.217 0.217 0.000 -0.000 -0.000 3/30000 580.0 0.214 0.214 0.214 0.000 -0.000 -0.000 3/30000 590.0 0.211 0.211 0.211 0.000 -0.000 -0.000 3/30000 600.0 0.208 0.208 0.208 0.000 -0.000 -0.000 3/30000 610.0 0.205 0.205 0.205 0.000 -0.000 -0.000 3/30000 620.0 0.202 0.202 0.202 0.000 -0.000 -0.000 3/30000 630.0 0.200 0.200 0.200 0.000 -0.000 -0.000 3/30000 640.0 0.197 0.197 0.197 0.000 -0.000 -0.000 3/30000 650.0 0.194 0.194 0.194 0.000 -0.000 -0.000 3/30000 660.0 0.192 0.192 0.192 0.000 -0.000 -0.000 3/30000 670.0 0.190 0.190 0.190 0.000 -0.000 -0.000 3/30000 680.0 0.187 0.187 0.187 0.000 -0.000 -0.000 3/30000 690.0 0.185 0.185 0.185 0.000 -0.000 -0.000 3/30000 700.0 0.183 0.183 0.183 0.000 -0.000 -0.000 3/30000 710.0 0.180 0.180 0.180 0.000 -0.000 -0.000 3/30000 720.0 0.178 0.178 0.178 0.000 -0.000 -0.000 3/30000 730.0 0.176 0.176 0.176 0.000 -0.000 -0.000 3/30000 740.0 0.174 0.174 0.174 0.000 -0.000 -0.000 3/30000 750.0 0.172 0.172 0.172 0.000 -0.000 -0.000 3/30000 760.0 0.170 0.170 0.170 0.000 -0.000 -0.000 3/30000 770.0 0.168 0.168 0.168 0.000 -0.000 -0.000 3/30000 780.0 0.166 0.166 0.166 0.000 -0.000 -0.000 3/30000 790.0 0.164 0.164 0.164 0.000 -0.000 -0.000 3/30000 800.0 0.163 0.163 0.163 0.000 -0.000 -0.000 3/30000 810.0 0.161 0.161 0.161 0.000 -0.000 -0.000 3/30000 820.0 0.159 0.159 0.159 0.000 -0.000 -0.000 3/30000 830.0 0.157 0.157 0.157 0.000 -0.000 -0.000 3/30000 840.0 0.156 0.156 0.156 0.000 -0.000 -0.000 3/30000 850.0 0.154 0.154 0.154 0.000 -0.000 -0.000 3/30000 860.0 0.152 0.152 0.152 0.000 -0.000 -0.000 3/30000 870.0 0.151 0.151 0.151 0.000 -0.000 -0.000 3/30000 880.0 0.149 0.149 0.149 0.000 -0.000 -0.000 3/30000 890.0 0.148 0.148 0.148 0.000 -0.000 -0.000 3/30000 900.0 0.146 0.146 0.146 0.000 -0.000 -0.000 3/30000 910.0 0.145 0.145 0.145 0.000 -0.000 -0.000 3/30000 920.0 0.143 0.143 0.143 0.000 -0.000 -0.000 3/30000 930.0 0.142 0.142 0.142 0.000 -0.000 -0.000 3/30000 940.0 0.141 0.141 0.141 0.000 -0.000 -0.000 3/30000 950.0 0.139 0.139 0.139 0.000 -0.000 -0.000 3/30000 960.0 0.138 0.138 0.138 0.000 -0.000 -0.000 3/30000 970.0 0.137 0.137 0.137 0.000 -0.000 -0.000 3/30000 980.0 0.135 0.135 0.135 0.000 -0.000 -0.000 3/30000 990.0 0.134 0.134 0.134 0.000 -0.000 -0.000 3/30000 1000.0 0.133 0.133 0.133 0.000 -0.000 -0.000 3/30000 Thermal conductivity related properties were written into "kappa-m101010.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:51:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|