----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 04:52:18]------------------------- 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 4.086272124999999 4.086272124999999 b 4.086272124999999 0.000000000000000 4.086272124999999 c 4.086272124999999 4.086272124999999 0.000000000000000 Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 *2 Tl 0.75000000000000 0.75000000000000 0.75000000000000 204.383 3 Tl 0.25000000000000 0.25000000000000 0.25000000000000 204.383 *4 Ga 0.50000000000000 0.50000000000000 0.50000000000000 69.723 *5 F 0.26435321432356 0.73564678567644 0.73564678567644 18.998 6 F 0.26435321432356 0.26435321432356 0.73564678567644 18.998 7 F 0.73564678567644 0.73564678567644 0.26435321432356 18.998 8 F 0.26435321432356 0.73564678567644 0.26435321432356 18.998 9 F 0.73564678567644 0.26435321432356 0.73564678567644 18.998 10 F 0.73564678567644 0.26435321432356 0.26435321432356 18.998 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.172544249999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.172544249999998 0.000000000000000 c 0.000000000000000 0.000000000000000 8.172544249999998 Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 > 1 3 Li 0.50000000000000 0.00000000000000 0.50000000000000 6.941 > 1 4 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 1 *5 Tl 0.25000000000000 0.25000000000000 0.75000000000000 204.383 > 2 6 Tl 0.25000000000000 0.75000000000000 0.75000000000000 204.383 > 3 7 Tl 0.25000000000000 0.75000000000000 0.25000000000000 204.383 > 2 8 Tl 0.25000000000000 0.25000000000000 0.25000000000000 204.383 > 3 9 Tl 0.75000000000000 0.25000000000000 0.25000000000000 204.383 > 2 10 Tl 0.75000000000000 0.75000000000000 0.25000000000000 204.383 > 3 11 Tl 0.75000000000000 0.75000000000000 0.75000000000000 204.383 > 2 12 Tl 0.75000000000000 0.25000000000000 0.75000000000000 204.383 > 3 *13 Ga 0.50000000000000 0.00000000000000 0.00000000000000 69.723 > 4 14 Ga 0.50000000000000 0.50000000000000 0.50000000000000 69.723 > 4 15 Ga 0.00000000000000 0.00000000000000 0.50000000000000 69.723 > 4 16 Ga 0.00000000000000 0.50000000000000 0.00000000000000 69.723 > 4 *17 F 0.73564678567644 0.00000000000000 0.00000000000000 18.998 > 5 18 F 0.50000000000000 0.00000000000000 0.76435321432356 18.998 > 6 19 F 0.00000000000000 0.00000000000000 0.73564678567644 18.998 > 7 20 F 0.50000000000000 0.76435321432356 0.00000000000000 18.998 > 8 21 F 0.50000000000000 0.23564678567644 0.00000000000000 18.998 > 9 22 F 0.26435321432356 0.00000000000000 0.00000000000000 18.998 > 10 23 F 0.73564678567644 0.50000000000000 0.50000000000000 18.998 > 5 24 F 0.50000000000000 0.50000000000000 0.26435321432356 18.998 > 6 25 F 0.00000000000000 0.50000000000000 0.23564678567644 18.998 > 7 26 F 0.50000000000000 0.26435321432356 0.50000000000000 18.998 > 8 27 F 0.50000000000000 0.73564678567644 0.50000000000000 18.998 > 9 28 F 0.26435321432356 0.50000000000000 0.50000000000000 18.998 > 10 29 F 0.23564678567644 0.00000000000000 0.50000000000000 18.998 > 5 30 F 0.00000000000000 0.00000000000000 0.26435321432356 18.998 > 6 31 F 0.50000000000000 0.00000000000000 0.23564678567644 18.998 > 7 32 F 0.00000000000000 0.76435321432356 0.50000000000000 18.998 > 8 33 F 0.00000000000000 0.23564678567644 0.50000000000000 18.998 > 9 34 F 0.76435321432356 0.00000000000000 0.50000000000000 18.998 > 10 35 F 0.23564678567644 0.50000000000000 0.00000000000000 18.998 > 5 36 F 0.00000000000000 0.50000000000000 0.76435321432356 18.998 > 6 37 F 0.50000000000000 0.50000000000000 0.73564678567644 18.998 > 7 38 F 0.00000000000000 0.26435321432356 0.00000000000000 18.998 > 8 39 F 0.00000000000000 0.73564678567644 0.00000000000000 18.998 > 9 40 F 0.76435321432356 0.50000000000000 0.00000000000000 18.998 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.172544249999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.172544249999998 0.000000000000000 c 0.000000000000000 0.000000000000000 8.172544249999998 Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 > 1 3 Li 0.50000000000000 0.00000000000000 0.50000000000000 6.941 > 1 4 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 1 *5 Tl 0.25000000000000 0.25000000000000 0.75000000000000 204.383 > 2 6 Tl 0.25000000000000 0.75000000000000 0.75000000000000 204.383 > 3 7 Tl 0.25000000000000 0.75000000000000 0.25000000000000 204.383 > 2 8 Tl 0.25000000000000 0.25000000000000 0.25000000000000 204.383 > 3 9 Tl 0.75000000000000 0.25000000000000 0.25000000000000 204.383 > 2 10 Tl 0.75000000000000 0.75000000000000 0.25000000000000 204.383 > 3 11 Tl 0.75000000000000 0.75000000000000 0.75000000000000 204.383 > 2 12 Tl 0.75000000000000 0.25000000000000 0.75000000000000 204.383 > 3 *13 Ga 0.50000000000000 0.00000000000000 0.00000000000000 69.723 > 4 14 Ga 0.50000000000000 0.50000000000000 0.50000000000000 69.723 > 4 15 Ga 0.00000000000000 0.00000000000000 0.50000000000000 69.723 > 4 16 Ga 0.00000000000000 0.50000000000000 0.00000000000000 69.723 > 4 *17 F 0.73564678567644 0.00000000000000 0.00000000000000 18.998 > 5 18 F 0.50000000000000 0.00000000000000 0.76435321432356 18.998 > 6 19 F 0.00000000000000 0.00000000000000 0.73564678567644 18.998 > 7 20 F 0.50000000000000 0.76435321432356 0.00000000000000 18.998 > 8 21 F 0.50000000000000 0.23564678567644 0.00000000000000 18.998 > 9 22 F 0.26435321432356 0.00000000000000 0.00000000000000 18.998 > 10 23 F 0.73564678567644 0.50000000000000 0.50000000000000 18.998 > 5 24 F 0.50000000000000 0.50000000000000 0.26435321432356 18.998 > 6 25 F 0.00000000000000 0.50000000000000 0.23564678567644 18.998 > 7 26 F 0.50000000000000 0.26435321432356 0.50000000000000 18.998 > 8 27 F 0.50000000000000 0.73564678567644 0.50000000000000 18.998 > 9 28 F 0.26435321432356 0.50000000000000 0.50000000000000 18.998 > 10 29 F 0.23564678567644 0.00000000000000 0.50000000000000 18.998 > 5 30 F 0.00000000000000 0.00000000000000 0.26435321432356 18.998 > 6 31 F 0.50000000000000 0.00000000000000 0.23564678567644 18.998 > 7 32 F 0.00000000000000 0.76435321432356 0.50000000000000 18.998 > 8 33 F 0.00000000000000 0.23564678567644 0.50000000000000 18.998 > 9 34 F 0.76435321432356 0.00000000000000 0.50000000000000 18.998 > 10 35 F 0.23564678567644 0.50000000000000 0.00000000000000 18.998 > 5 36 F 0.00000000000000 0.50000000000000 0.76435321432356 18.998 > 6 37 F 0.50000000000000 0.50000000000000 0.73564678567644 18.998 > 7 38 F 0.00000000000000 0.26435321432356 0.00000000000000 18.998 > 8 39 F 0.00000000000000 0.73564678567644 0.00000000000000 18.998 > 9 40 F 0.76435321432356 0.50000000000000 0.00000000000000 18.998 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2533363 0.0000000 0.0000000 0.0000000 3.2533363 0.0000000 0.0000000 0.0000000 3.2533363 -------------------------- Born effective charges -------------------------- 1 Li 1.3015991 0.0000000 0.0000000 0.0000000 1.3015991 0.0000000 0.0000000 0.0000000 1.3015991 2 Tl 1.9014742 0.0000000 0.0000000 0.0000000 1.9014742 0.0000000 0.0000000 0.0000000 1.9014742 3 Tl 1.9014742 0.0000000 0.0000000 0.0000000 1.9014742 0.0000000 0.0000000 0.0000000 1.9014742 4 Ga 3.0071063 0.0000000 0.0000000 0.0000000 3.0071063 0.0000000 0.0000000 0.0000000 3.0071063 5 F -1.2985672 0.0000000 0.0000000 0.0000000 -1.3786298 0.0000000 0.0000000 0.0000000 -1.3786298 6 F -1.3786298 0.0000000 0.0000000 0.0000000 -1.3786298 0.0000000 0.0000000 0.0000000 -1.2985672 7 F -1.3786298 0.0000000 0.0000000 0.0000000 -1.3786298 0.0000000 0.0000000 0.0000000 -1.2985672 8 F -1.3786298 0.0000000 0.0000000 0.0000000 -1.2985672 0.0000000 0.0000000 0.0000000 -1.3786298 9 F -1.3786298 0.0000000 0.0000000 0.0000000 -1.2985672 0.0000000 0.0000000 0.0000000 -1.3786298 10 F -1.2985672 0.0000000 0.0000000 0.0000000 -1.3786298 0.0000000 0.0000000 0.0000000 -1.3786298 ---------------------------------------------------------------------------- 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: 0.009 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.010 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) 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 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-09 04:52:20]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:52:21]------------------------- 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 4.086272124999999 4.086272124999999 b 4.086272124999999 0.000000000000000 4.086272124999999 c 4.086272124999999 4.086272124999999 0.000000000000000 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 2 Tl 0.75000000000000 0.75000000000000 0.75000000000000 204.383 3 Tl 0.25000000000000 0.25000000000000 0.25000000000000 204.383 4 Ga 0.50000000000000 0.50000000000000 0.50000000000000 69.723 5 F 0.26435321432356 0.73564678567644 0.73564678567644 18.998 6 F 0.26435321432356 0.26435321432356 0.73564678567644 18.998 7 F 0.73564678567644 0.73564678567644 0.26435321432356 18.998 8 F 0.26435321432356 0.73564678567644 0.26435321432356 18.998 9 F 0.73564678567644 0.26435321432356 0.73564678567644 18.998 10 F 0.73564678567644 0.26435321432356 0.26435321432356 18.998 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.172544249999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.172544249999998 0.000000000000000 c 0.000000000000000 0.000000000000000 8.172544249999998 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 > 1 3 Li 0.50000000000000 0.00000000000000 0.50000000000000 6.941 > 1 4 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 1 5 Tl 0.25000000000000 0.25000000000000 0.75000000000000 204.383 > 5 6 Tl 0.25000000000000 0.75000000000000 0.75000000000000 204.383 > 6 7 Tl 0.25000000000000 0.75000000000000 0.25000000000000 204.383 > 5 8 Tl 0.25000000000000 0.25000000000000 0.25000000000000 204.383 > 6 9 Tl 0.75000000000000 0.25000000000000 0.25000000000000 204.383 > 5 10 Tl 0.75000000000000 0.75000000000000 0.25000000000000 204.383 > 6 11 Tl 0.75000000000000 0.75000000000000 0.75000000000000 204.383 > 5 12 Tl 0.75000000000000 0.25000000000000 0.75000000000000 204.383 > 6 13 Ga 0.50000000000000 0.00000000000000 0.00000000000000 69.723 > 13 14 Ga 0.50000000000000 0.50000000000000 0.50000000000000 69.723 > 13 15 Ga 0.00000000000000 0.00000000000000 0.50000000000000 69.723 > 13 16 Ga 0.00000000000000 0.50000000000000 0.00000000000000 69.723 > 13 17 F 0.73564678567644 0.00000000000000 0.00000000000000 18.998 > 17 18 F 0.50000000000000 0.00000000000000 0.76435321432356 18.998 > 18 19 F 0.00000000000000 0.00000000000000 0.73564678567644 18.998 > 19 20 F 0.50000000000000 0.76435321432356 0.00000000000000 18.998 > 20 21 F 0.50000000000000 0.23564678567644 0.00000000000000 18.998 > 21 22 F 0.26435321432356 0.00000000000000 0.00000000000000 18.998 > 22 23 F 0.73564678567644 0.50000000000000 0.50000000000000 18.998 > 17 24 F 0.50000000000000 0.50000000000000 0.26435321432356 18.998 > 18 25 F 0.00000000000000 0.50000000000000 0.23564678567644 18.998 > 19 26 F 0.50000000000000 0.26435321432356 0.50000000000000 18.998 > 20 27 F 0.50000000000000 0.73564678567644 0.50000000000000 18.998 > 21 28 F 0.26435321432356 0.50000000000000 0.50000000000000 18.998 > 22 29 F 0.23564678567644 0.00000000000000 0.50000000000000 18.998 > 17 30 F 0.00000000000000 0.00000000000000 0.26435321432356 18.998 > 18 31 F 0.50000000000000 0.00000000000000 0.23564678567644 18.998 > 19 32 F 0.00000000000000 0.76435321432356 0.50000000000000 18.998 > 20 33 F 0.00000000000000 0.23564678567644 0.50000000000000 18.998 > 21 34 F 0.76435321432356 0.00000000000000 0.50000000000000 18.998 > 22 35 F 0.23564678567644 0.50000000000000 0.00000000000000 18.998 > 17 36 F 0.00000000000000 0.50000000000000 0.76435321432356 18.998 > 18 37 F 0.50000000000000 0.50000000000000 0.73564678567644 18.998 > 19 38 F 0.00000000000000 0.26435321432356 0.00000000000000 18.998 > 20 39 F 0.00000000000000 0.73564678567644 0.00000000000000 18.998 > 21 40 F 0.76435321432356 0.50000000000000 0.00000000000000 18.998 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2533363 0.0000000 0.0000000 0.0000000 3.2533363 0.0000000 0.0000000 0.0000000 3.2533363 -------------------------- Born effective charges -------------------------- 1 Li 1.3015991 0.0000000 0.0000000 0.0000000 1.3015991 0.0000000 0.0000000 0.0000000 1.3015991 2 Tl 1.9014742 0.0000000 0.0000000 0.0000000 1.9014742 0.0000000 0.0000000 0.0000000 1.9014742 3 Tl 1.9014742 0.0000000 0.0000000 0.0000000 1.9014742 0.0000000 0.0000000 0.0000000 1.9014742 4 Ga 3.0071063 0.0000000 0.0000000 0.0000000 3.0071063 0.0000000 0.0000000 0.0000000 3.0071063 5 F -1.2985672 0.0000000 0.0000000 0.0000000 -1.3786298 0.0000000 0.0000000 0.0000000 -1.3786298 6 F -1.3786298 0.0000000 0.0000000 0.0000000 -1.3786298 0.0000000 0.0000000 0.0000000 -1.2985672 7 F -1.3786298 0.0000000 0.0000000 0.0000000 -1.3786298 0.0000000 0.0000000 0.0000000 -1.2985672 8 F -1.3786298 0.0000000 0.0000000 0.0000000 -1.2985672 0.0000000 0.0000000 0.0000000 -1.3786298 9 F -1.3786298 0.0000000 0.0000000 0.0000000 -1.2985672 0.0000000 0.0000000 0.0000000 -1.3786298 10 F -1.2985672 0.0000000 0.0000000 0.0000000 -1.3786298 0.0000000 0.0000000 0.0000000 -1.3786298 ---------------------------------------------------------------------------- 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[ 5, 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: -0.00000020 (zzz) -0.00000020 (zzz) -0.00000020 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:52:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:52:22]------------------------- 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 4.086272124999999 4.086272124999999 b 4.086272124999999 0.000000000000000 4.086272124999999 c 4.086272124999999 4.086272124999999 0.000000000000000 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 2 Tl 0.75000000000000 0.75000000000000 0.75000000000000 204.383 3 Tl 0.25000000000000 0.25000000000000 0.25000000000000 204.383 4 Ga 0.50000000000000 0.50000000000000 0.50000000000000 69.723 5 F 0.26435321432356 0.73564678567644 0.73564678567644 18.998 6 F 0.26435321432356 0.26435321432356 0.73564678567644 18.998 7 F 0.73564678567644 0.73564678567644 0.26435321432356 18.998 8 F 0.26435321432356 0.73564678567644 0.26435321432356 18.998 9 F 0.73564678567644 0.26435321432356 0.73564678567644 18.998 10 F 0.73564678567644 0.26435321432356 0.26435321432356 18.998 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.172544249999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.172544249999998 0.000000000000000 c 0.000000000000000 0.000000000000000 8.172544249999998 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 > 1 3 Li 0.50000000000000 0.00000000000000 0.50000000000000 6.941 > 1 4 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 1 5 Tl 0.25000000000000 0.25000000000000 0.75000000000000 204.383 > 5 6 Tl 0.25000000000000 0.75000000000000 0.75000000000000 204.383 > 6 7 Tl 0.25000000000000 0.75000000000000 0.25000000000000 204.383 > 5 8 Tl 0.25000000000000 0.25000000000000 0.25000000000000 204.383 > 6 9 Tl 0.75000000000000 0.25000000000000 0.25000000000000 204.383 > 5 10 Tl 0.75000000000000 0.75000000000000 0.25000000000000 204.383 > 6 11 Tl 0.75000000000000 0.75000000000000 0.75000000000000 204.383 > 5 12 Tl 0.75000000000000 0.25000000000000 0.75000000000000 204.383 > 6 13 Ga 0.50000000000000 0.00000000000000 0.00000000000000 69.723 > 13 14 Ga 0.50000000000000 0.50000000000000 0.50000000000000 69.723 > 13 15 Ga 0.00000000000000 0.00000000000000 0.50000000000000 69.723 > 13 16 Ga 0.00000000000000 0.50000000000000 0.00000000000000 69.723 > 13 17 F 0.73564678567644 0.00000000000000 0.00000000000000 18.998 > 17 18 F 0.50000000000000 0.00000000000000 0.76435321432356 18.998 > 18 19 F 0.00000000000000 0.00000000000000 0.73564678567644 18.998 > 19 20 F 0.50000000000000 0.76435321432356 0.00000000000000 18.998 > 20 21 F 0.50000000000000 0.23564678567644 0.00000000000000 18.998 > 21 22 F 0.26435321432356 0.00000000000000 0.00000000000000 18.998 > 22 23 F 0.73564678567644 0.50000000000000 0.50000000000000 18.998 > 17 24 F 0.50000000000000 0.50000000000000 0.26435321432356 18.998 > 18 25 F 0.00000000000000 0.50000000000000 0.23564678567644 18.998 > 19 26 F 0.50000000000000 0.26435321432356 0.50000000000000 18.998 > 20 27 F 0.50000000000000 0.73564678567644 0.50000000000000 18.998 > 21 28 F 0.26435321432356 0.50000000000000 0.50000000000000 18.998 > 22 29 F 0.23564678567644 0.00000000000000 0.50000000000000 18.998 > 17 30 F 0.00000000000000 0.00000000000000 0.26435321432356 18.998 > 18 31 F 0.50000000000000 0.00000000000000 0.23564678567644 18.998 > 19 32 F 0.00000000000000 0.76435321432356 0.50000000000000 18.998 > 20 33 F 0.00000000000000 0.23564678567644 0.50000000000000 18.998 > 21 34 F 0.76435321432356 0.00000000000000 0.50000000000000 18.998 > 22 35 F 0.23564678567644 0.50000000000000 0.00000000000000 18.998 > 17 36 F 0.00000000000000 0.50000000000000 0.76435321432356 18.998 > 18 37 F 0.50000000000000 0.50000000000000 0.73564678567644 18.998 > 19 38 F 0.00000000000000 0.26435321432356 0.00000000000000 18.998 > 20 39 F 0.00000000000000 0.73564678567644 0.00000000000000 18.998 > 21 40 F 0.76435321432356 0.50000000000000 0.00000000000000 18.998 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.2533363 0.0000000 0.0000000 0.0000000 3.2533363 0.0000000 0.0000000 0.0000000 3.2533363 -------------------------- Born effective charges -------------------------- 1 Li 1.3015991 0.0000000 0.0000000 0.0000000 1.3015991 0.0000000 0.0000000 0.0000000 1.3015991 2 Tl 1.9014742 0.0000000 0.0000000 0.0000000 1.9014742 0.0000000 0.0000000 0.0000000 1.9014742 3 Tl 1.9014742 0.0000000 0.0000000 0.0000000 1.9014742 0.0000000 0.0000000 0.0000000 1.9014742 4 Ga 3.0071063 0.0000000 0.0000000 0.0000000 3.0071063 0.0000000 0.0000000 0.0000000 3.0071063 5 F -1.2985672 0.0000000 0.0000000 0.0000000 -1.3786298 0.0000000 0.0000000 0.0000000 -1.3786298 6 F -1.3786298 0.0000000 0.0000000 0.0000000 -1.3786298 0.0000000 0.0000000 0.0000000 -1.2985672 7 F -1.3786298 0.0000000 0.0000000 0.0000000 -1.3786298 0.0000000 0.0000000 0.0000000 -1.2985672 8 F -1.3786298 0.0000000 0.0000000 0.0000000 -1.2985672 0.0000000 0.0000000 0.0000000 -1.3786298 9 F -1.3786298 0.0000000 0.0000000 0.0000000 -1.2985672 0.0000000 0.0000000 0.0000000 -1.3786298 10 F -1.2985672 0.0000000 0.0000000 0.0000000 -1.3786298 0.0000000 0.0000000 0.0000000 -1.3786298 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000020 (zzz) -0.00000020 (zzz) -0.00000020 (zzz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- 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 ... [ 11 11 11 ] 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: 0.81, Number of G-points: 307, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/56) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.766 ( 0.000 0.000 0.000) 0.000 1.766 ( 0.000 0.000 0.000) 0.000 1.766 ( 0.000 0.000 0.000) 0.000 2.425 ( 0.000 0.000 0.000) 0.000 2.425 ( 0.000 0.000 0.000) 0.000 2.425 ( 0.000 0.000 0.000) 0.000 3.515 ( 0.000 0.000 0.000) 0.000 3.515 ( 0.000 0.000 0.000) 0.000 3.515 ( 0.000 0.000 0.000) 0.000 5.524 ( 0.000 0.000 0.000) 0.000 5.524 ( 0.000 0.000 0.000) 0.000 5.524 ( 0.000 0.000 0.000) 0.000 5.647 ( 0.000 0.000 0.000) 0.000 5.647 ( 0.000 0.000 0.000) 0.000 5.647 ( 0.000 0.000 0.000) 0.000 6.902 ( 0.000 0.000 0.000) 0.000 6.902 ( 0.000 0.000 0.000) 0.000 6.902 ( 0.000 0.000 0.000) 0.000 7.413 ( 0.000 0.000 0.000) 0.000 7.413 ( 0.000 0.000 0.000) 0.000 7.413 ( 0.000 0.000 0.000) 0.000 8.933 ( 0.000 0.000 0.000) 0.000 8.933 ( 0.000 0.000 0.000) 0.000 12.891 ( 0.000 0.000 0.000) 0.000 12.891 ( 0.000 0.000 0.000) 0.000 12.891 ( 0.000 0.000 0.000) 0.000 14.536 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/56) ======================= q-point: ( 0.09 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.299 ( -8.730 8.730 8.730) 15.122 0.299 ( -8.730 8.730 8.730) 15.122 0.640 ( -18.231 18.231 18.231) 31.577 1.746 ( 1.129 -1.129 -1.129) 1.956 1.748 ( 1.053 -1.053 -1.053) 1.824 1.748 ( 1.053 -1.053 -1.053) 1.824 2.463 ( -2.207 2.207 2.207) 3.822 2.463 ( -2.207 2.207 2.207) 3.822 3.388 ( -0.331 0.331 0.331) 0.574 3.561 ( -2.673 2.673 2.673) 4.630 3.561 ( -2.673 2.673 2.673) 4.630 3.566 ( -2.991 2.991 2.991) 5.181 5.481 ( 2.406 -2.406 -2.406) 4.167 5.481 ( 2.406 -2.406 -2.406) 4.167 5.634 ( 0.763 -0.763 -0.763) 1.321 5.653 ( -0.360 0.360 0.360) 0.624 5.653 ( -0.360 0.360 0.360) 0.624 6.770 ( 4.926 -4.926 -4.926) 8.532 6.943 ( -2.287 2.287 2.287) 3.962 6.943 ( -2.287 2.287 2.287) 3.962 7.249 ( -9.250 9.250 9.250) 16.021 7.395 ( 0.986 -0.986 -0.986) 1.708 7.395 ( 0.986 -0.986 -0.986) 1.708 9.022 ( -5.145 5.145 5.145) 8.911 9.022 ( -5.145 5.145 5.145) 8.911 10.213 ( 0.860 -0.860 -0.860) 1.490 12.854 ( 2.205 -2.205 -2.205) 3.818 12.854 ( 2.205 -2.205 -2.205) 3.818 13.793 ( -0.169 0.169 0.169) 0.293 14.527 ( 0.570 -0.570 -0.570) 0.987 ======================= Grid point 2 (3/56) ======================= q-point: ( 0.18 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.577 ( -7.835 7.835 7.835) 13.571 0.577 ( -7.835 7.835 7.835) 13.571 1.177 ( -13.148 13.148 13.148) 22.774 1.698 ( 1.898 -1.898 -1.898) 3.288 1.698 ( 1.898 -1.898 -1.898) 3.288 1.702 ( 1.118 -1.118 -1.118) 1.936 2.565 ( -3.770 3.770 3.770) 6.530 2.565 ( -3.770 3.770 3.770) 6.530 3.421 ( -2.000 2.000 2.000) 3.464 3.679 ( -4.105 4.105 4.105) 7.109 3.679 ( -4.105 4.105 4.105) 7.109 3.705 ( -5.144 5.144 5.144) 8.910 5.382 ( 3.230 -3.230 -3.230) 5.595 5.382 ( 3.230 -3.230 -3.230) 5.595 5.596 ( 1.490 -1.490 -1.490) 2.581 5.668 ( -0.439 0.439 0.439) 0.760 5.668 ( -0.439 0.439 0.439) 0.760 6.599 ( 5.422 -5.422 -5.422) 9.392 7.039 ( -3.187 3.187 3.187) 5.520 7.039 ( -3.187 3.187 3.187) 5.520 7.356 ( 1.158 -1.158 -1.158) 2.005 7.356 ( 1.158 -1.158 -1.158) 2.005 7.618 ( -12.644 12.644 12.644) 21.901 9.254 ( -8.405 8.405 8.405) 14.558 9.254 ( -8.405 8.405 8.405) 14.558 10.166 ( 2.031 -2.031 -2.031) 3.518 12.749 ( 3.948 -3.948 -3.948) 6.838 12.749 ( 3.948 -3.948 -3.948) 6.838 13.807 ( -0.707 0.707 0.707) 1.224 14.496 ( 1.372 -1.372 -1.372) 2.376 ======================= Grid point 3 (4/56) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.820 ( -6.715 6.715 6.715) 11.631 0.820 ( -6.715 6.715 6.715) 11.631 1.453 ( -3.003 3.003 3.003) 5.201 1.623 ( 2.588 -2.588 -2.588) 4.483 1.623 ( 2.588 -2.588 -2.588) 4.483 1.715 ( -2.190 2.190 2.190) 3.793 2.703 ( -4.303 4.303 4.303) 7.453 2.703 ( -4.303 4.303 4.303) 7.453 3.541 ( -5.275 5.275 5.275) 9.136 3.817 ( -3.898 3.898 3.898) 6.751 3.817 ( -3.898 3.898 3.898) 6.751 3.893 ( -5.879 5.879 5.879) 10.183 5.279 ( 2.766 -2.766 -2.766) 4.791 5.279 ( 2.766 -2.766 -2.766) 4.791 5.537 ( 2.028 -2.028 -2.028) 3.512 5.678 ( -0.112 0.112 0.112) 0.194 5.678 ( -0.112 0.112 0.112) 0.194 6.406 ( 6.082 -6.082 -6.082) 10.534 7.139 ( -2.667 2.667 2.667) 4.619 7.139 ( -2.667 2.667 2.667) 4.619 7.329 ( 0.317 -0.317 -0.317) 0.549 7.329 ( 0.317 -0.317 -0.317) 0.549 8.073 ( -14.307 14.307 14.307) 24.780 9.553 ( -9.058 9.058 9.058) 15.690 9.553 ( -9.058 9.058 9.058) 15.690 10.071 ( 3.742 -3.742 -3.742) 6.481 12.600 ( 4.758 -4.758 -4.758) 8.242 12.600 ( 4.758 -4.758 -4.758) 8.242 13.845 ( -1.669 1.669 1.669) 2.890 14.434 ( 2.363 -2.363 -2.363) 4.093 ======================= Grid point 4 (5/56) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.024 ( -5.510 5.510 5.510) 9.544 1.024 ( -5.510 5.510 5.510) 9.544 1.477 ( 0.065 -0.065 -0.065) 0.113 1.527 ( 3.112 -3.112 -3.112) 5.389 1.527 ( 3.112 -3.112 -3.112) 5.389 1.771 ( -0.332 0.332 0.332) 0.575 2.837 ( -3.524 3.524 3.524) 6.105 2.837 ( -3.524 3.524 3.524) 6.105 3.754 ( -6.761 6.761 6.761) 11.710 3.926 ( -2.547 2.547 2.547) 4.411 3.926 ( -2.547 2.547 2.547) 4.411 4.078 ( -4.851 4.851 4.851) 8.402 5.202 ( 1.808 -1.808 -1.808) 3.132 5.202 ( 1.808 -1.808 -1.808) 3.132 5.467 ( 1.989 -1.989 -1.989) 3.445 5.675 ( 0.248 -0.248 -0.248) 0.429 5.675 ( 0.248 -0.248 -0.248) 0.429 6.206 ( 5.567 -5.567 -5.567) 9.642 7.212 ( -1.728 1.728 1.728) 2.993 7.212 ( -1.728 1.728 1.728) 2.993 7.333 ( -0.355 0.355 0.355) 0.616 7.333 ( -0.355 0.355 0.355) 0.616 8.543 ( -13.347 13.347 13.347) 23.117 9.830 ( -7.090 7.090 7.090) 12.280 9.830 ( -7.090 7.090 7.090) 12.280 9.914 ( 5.585 -5.585 -5.585) 9.674 12.448 ( 4.116 -4.116 -4.116) 7.129 12.448 ( 4.116 -4.116 -4.116) 7.129 13.918 ( -2.642 2.642 2.642) 4.576 14.340 ( 3.136 -3.136 -3.136) 5.432 ======================= Grid point 5 (6/56) ======================= q-point: ( 0.45 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.178 ( -3.266 3.266 3.266) 5.657 1.178 ( -3.266 3.266 3.266) 5.657 1.426 ( 2.483 -2.483 -2.483) 4.300 1.426 ( 2.483 -2.483 -2.483) 4.300 1.482 ( -0.263 0.263 0.263) 0.456 1.752 ( 0.776 -0.776 -0.776) 1.344 2.923 ( -1.390 1.390 1.390) 2.407 2.923 ( -1.390 1.390 1.390) 2.407 3.934 ( -3.210 3.210 3.210) 5.561 3.983 ( -0.841 0.841 0.841) 1.457 3.983 ( -0.841 0.841 0.841) 1.457 4.196 ( -1.942 1.942 1.942) 3.364 5.161 ( 0.639 -0.639 -0.639) 1.107 5.161 ( 0.639 -0.639 -0.639) 1.107 5.416 ( 0.892 -0.892 -0.892) 1.545 5.667 ( 0.172 -0.172 -0.172) 0.298 5.667 ( 0.172 -0.172 -0.172) 0.298 6.064 ( 2.455 -2.455 -2.455) 4.252 7.255 ( -0.766 0.766 0.766) 1.328 7.255 ( -0.766 0.766 0.766) 1.328 7.342 ( -0.097 0.097 0.097) 0.168 7.342 ( -0.097 0.097 0.097) 0.168 8.910 ( -7.183 7.183 7.183) 12.442 9.729 ( 4.339 -4.339 -4.339) 7.515 10.000 ( -2.738 2.738 2.738) 4.743 10.000 ( -2.738 2.738 2.738) 4.743 12.346 ( 1.689 -1.689 -1.689) 2.925 12.346 ( 1.689 -1.689 -1.689) 2.925 14.008 ( -2.192 2.192 2.192) 3.796 14.240 ( 2.365 -2.365 -2.365) 4.097 ======================= Grid point 12 (7/56) ======================= q-point: ( 0.09 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.430 ( 0.000 -0.000 18.536) 18.536 0.430 ( 0.000 -0.000 18.536) 18.536 0.651 ( 0.000 -0.000 28.598) 28.598 1.713 ( -0.000 0.000 -4.477) 4.477 1.713 ( -0.000 0.000 -4.477) 4.477 1.742 ( -0.000 0.000 -2.162) 2.162 2.475 ( 0.000 -0.000 4.352) 4.352 2.475 ( 0.000 -0.000 4.352) 4.352 3.375 ( -0.000 0.000 -0.744) 0.744 3.530 ( 0.000 -0.000 1.305) 1.305 3.602 ( 0.000 -0.000 7.529) 7.529 3.602 ( 0.000 -0.000 7.529) 7.529 5.478 ( -0.000 0.000 -4.723) 4.723 5.478 ( -0.000 0.000 -4.723) 4.723 5.655 ( 0.000 -0.000 1.680) 1.680 5.655 ( 0.000 -0.000 1.680) 1.680 5.667 ( 0.000 -0.000 1.746) 1.746 6.915 ( -0.000 0.000 -11.017) 11.017 6.937 ( 0.000 -0.000 2.707) 2.707 6.937 ( 0.000 -0.000 2.707) 2.707 7.064 ( 0.000 -0.000 13.973) 13.973 7.435 ( 0.000 -0.000 2.075) 2.075 7.435 ( 0.000 -0.000 2.075) 2.075 8.932 ( -0.000 0.000 -0.087) 0.087 9.078 ( 0.000 -0.000 12.252) 12.252 10.239 ( 0.000 -0.000 1.242) 1.242 12.883 ( -0.000 0.000 -0.680) 0.680 12.883 ( -0.000 0.000 -0.680) 0.680 13.747 ( -0.000 0.000 -3.774) 3.774 14.524 ( -0.000 0.000 -1.232) 1.232 ======================= Grid point 13 (8/56) ======================= q-point: ( 0.18 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.584 ( 1.315 -1.315 16.688) 16.791 0.658 ( -2.531 2.531 16.087) 16.481 1.101 ( -9.883 9.883 21.077) 25.291 1.651 ( 0.285 -0.285 -6.009) 6.022 1.657 ( -0.015 0.015 -5.136) 5.136 1.732 ( -1.041 1.041 -2.533) 2.929 2.554 ( -1.846 1.846 5.801) 6.361 2.557 ( -2.051 2.051 6.063) 6.721 3.379 ( -1.390 1.390 -0.864) 2.147 3.588 ( -3.584 3.584 1.634) 5.325 3.717 ( -1.381 1.381 9.665) 9.860 3.723 ( -1.947 1.947 9.727) 10.109 5.390 ( 1.950 -1.950 -5.385) 6.050 5.399 ( 1.283 -1.283 -6.166) 6.427 5.646 ( 2.441 -2.441 2.090) 4.036 5.662 ( 1.109 -1.109 1.996) 2.538 5.698 ( 0.069 -0.069 2.916) 2.918 6.638 ( 5.880 -5.880 -8.387) 11.811 6.993 ( -2.070 2.070 2.527) 3.867 7.126 ( -5.112 5.112 1.178) 7.324 7.226 ( -0.143 0.143 6.440) 6.444 7.443 ( 1.831 -1.831 3.233) 4.142 7.538 ( -7.081 7.081 10.798) 14.727 9.020 ( -7.733 7.733 -0.121) 10.937 9.308 ( -5.580 5.580 14.657) 16.646 10.226 ( 2.718 -2.718 2.315) 4.487 12.797 ( 5.544 -5.544 -1.474) 7.978 12.840 ( 3.054 -3.054 -0.886) 4.409 13.740 ( -2.977 2.977 -4.264) 5.992 14.498 ( 0.652 -0.652 -2.173) 2.361 ======================= Grid point 14 (9/56) ======================= q-point: ( 0.27 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.748 ( -1.792 1.792 11.303) 11.583 0.884 ( -3.001 3.001 13.073) 13.745 1.429 ( -3.463 3.463 6.302) 7.981 1.569 ( 0.566 -0.566 -7.059) 7.104 1.627 ( -0.999 0.999 -0.896) 1.672 1.735 ( -0.977 0.977 0.870) 1.632 2.677 ( -2.955 2.955 6.259) 7.526 2.692 ( -3.052 3.052 7.391) 8.560 3.437 ( -4.892 4.892 -0.446) 6.933 3.710 ( -5.464 5.464 1.389) 7.851 3.861 ( -1.387 1.387 9.863) 10.056 3.891 ( -2.938 2.938 9.893) 10.730 5.294 ( 1.911 -1.911 -3.669) 4.557 5.299 ( 1.529 -1.529 -5.661) 6.060 5.598 ( 3.640 -3.640 1.719) 5.427 5.651 ( 0.782 -0.782 -0.313) 1.150 5.721 ( 0.934 -0.934 3.032) 3.308 6.440 ( 3.697 -3.697 -8.895) 10.318 7.077 ( -3.153 3.153 1.871) 4.835 7.212 ( -2.611 2.611 -5.634) 6.736 7.247 ( 1.967 -1.967 10.628) 10.986 7.429 ( 2.823 -2.823 3.768) 5.490 7.938 ( -12.863 12.863 15.991) 24.220 9.251 ( -12.618 12.618 -0.174) 17.845 9.597 ( -6.040 6.040 11.855) 14.612 10.174 ( 4.970 -4.970 4.117) 8.145 12.639 ( 6.251 -6.251 -2.324) 9.141 12.733 ( 5.456 -5.456 -0.851) 7.762 13.775 ( -3.819 3.819 -3.204) 6.280 14.444 ( 1.491 -1.491 -3.348) 3.957 ======================= Grid point 15 (10/56) ======================= q-point: ( 0.36 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.909 ( -3.832 3.832 6.194) 8.231 1.076 ( -2.689 2.689 9.602) 10.327 1.455 ( -0.278 0.278 -2.486) 2.517 1.472 ( 0.825 -0.825 -7.248) 7.341 1.615 ( 2.100 -2.100 -0.006) 2.969 1.799 ( -0.127 0.127 3.939) 3.943 2.812 ( -2.951 2.951 5.555) 6.948 2.839 ( -2.326 2.326 7.453) 8.146 3.589 ( -8.741 8.741 -0.647) 12.379 3.844 ( -5.093 5.093 0.886) 7.257 3.984 ( -0.327 0.327 8.391) 8.403 4.058 ( -2.937 2.937 7.777) 8.817 5.213 ( 1.100 -1.100 -4.324) 4.596 5.229 ( 1.649 -1.649 -0.937) 2.513 5.529 ( 3.936 -3.936 1.495) 5.763 5.620 ( -0.252 0.252 -3.945) 3.962 5.722 ( 1.632 -1.632 2.356) 3.298 6.270 ( 4.142 -4.142 -5.658) 8.144 7.169 ( -3.169 3.169 1.841) 4.845 7.203 ( -1.030 1.030 -1.336) 1.976 7.326 ( -0.022 0.022 5.675) 5.675 7.403 ( 2.854 -2.854 2.829) 4.929 8.411 ( -13.019 13.019 15.666) 24.175 9.548 ( -13.644 13.644 -0.259) 19.297 9.781 ( -3.122 3.122 -0.418) 4.436 10.119 ( 6.091 -6.091 9.916) 13.135 12.488 ( 5.412 -5.412 -0.376) 7.664 12.588 ( 6.611 -6.611 -0.603) 9.369 13.840 ( -4.639 4.639 -2.088) 6.885 14.358 ( 2.283 -2.283 -4.331) 5.402 ======================= Grid point 16 (11/56) ======================= q-point: ( 0.45 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.054 ( -4.947 4.947 2.103) 7.306 1.191 ( -1.063 1.063 0.829) 1.716 1.397 ( -0.018 0.018 -1.654) 1.654 1.436 ( -0.264 0.264 -2.355) 2.384 1.559 ( 3.239 -3.239 1.648) 4.868 1.800 ( 2.241 -2.241 1.949) 3.721 2.917 ( -1.515 1.515 3.634) 4.219 2.946 ( -0.368 0.368 5.832) 5.856 3.763 ( -7.985 7.985 -4.033) 11.992 3.946 ( -3.117 3.117 0.743) 4.471 4.056 ( 0.918 -0.918 5.453) 5.605 4.178 ( -1.775 1.775 3.604) 4.392 5.158 ( 0.281 -0.281 -2.684) 2.714 5.198 ( 1.547 -1.547 1.733) 2.791 5.467 ( 3.162 -3.162 2.045) 4.917 5.585 ( -2.078 2.078 -6.466) 7.102 5.703 ( 1.833 -1.833 1.497) 2.994 6.146 ( 3.973 -3.973 0.552) 5.646 7.229 ( -1.645 1.645 0.053) 2.327 7.249 ( -1.800 1.800 1.860) 3.153 7.365 ( 0.820 -0.820 3.127) 3.335 7.367 ( 2.064 -2.064 0.860) 3.043 8.827 ( -9.483 9.483 11.579) 17.718 9.719 ( 2.175 -2.175 -8.362) 8.910 9.824 ( -10.819 10.819 -0.276) 15.302 10.119 ( 4.496 -4.496 7.898) 10.139 12.409 ( 3.665 -3.665 4.933) 7.155 12.441 ( 5.765 -5.765 -0.275) 8.157 13.927 ( -4.910 4.910 -2.209) 7.286 14.256 ( 2.259 -2.259 -3.986) 5.109 ======================= Grid point 17 (12/56) ======================= q-point: (-0.45 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.123 ( 1.499 -1.499 -9.002) 9.248 1.166 ( -4.064 4.064 -0.867) 5.812 1.395 ( 1.550 -1.550 -1.928) 2.920 1.456 ( -1.732 1.732 5.612) 6.123 1.525 ( 2.056 -2.056 2.804) 4.040 1.784 ( 1.074 -1.074 3.107) 3.459 2.949 ( 1.050 -1.050 1.008) 1.795 2.975 ( 2.410 -2.410 3.264) 4.719 3.817 ( -3.217 3.217 -9.038) 10.119 3.996 ( -0.450 0.450 0.890) 1.094 4.059 ( 2.435 -2.435 1.480) 3.747 4.206 ( 0.661 -0.661 -1.049) 1.405 5.142 ( -0.713 0.713 -1.104) 1.495 5.196 ( 1.089 -1.089 3.116) 3.476 5.444 ( 1.372 -1.372 3.050) 3.614 5.583 ( -3.899 3.899 -5.487) 7.779 5.679 ( 1.319 -1.319 0.734) 2.004 6.122 ( 1.754 -1.754 6.705) 7.149 7.258 ( -0.489 0.489 -0.392) 0.794 7.266 ( 1.193 -1.193 -0.209) 1.701 7.348 ( 0.242 -0.242 0.398) 0.525 7.369 ( 1.059 -1.059 2.195) 2.657 8.985 ( 3.453 -3.453 -0.411) 4.901 9.631 ( -3.257 3.257 -4.661) 6.553 9.997 ( -4.371 4.371 -0.144) 6.183 10.051 ( 5.404 -5.404 0.095) 7.643 12.345 ( 2.319 -2.319 -0.018) 3.280 12.438 ( 1.755 -1.755 10.763) 11.046 13.968 ( -1.811 1.811 -5.780) 6.322 14.211 ( -1.213 1.213 -0.039) 1.715 ======================= Grid point 18 (13/56) ======================= q-point: (-0.36 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.967 ( 2.594 -2.594 -10.319) 10.951 1.173 ( 3.349 -3.349 -0.424) 4.755 1.374 ( -2.856 2.856 -2.931) 4.990 1.525 ( 0.843 -0.843 2.924) 3.158 1.559 ( -1.800 1.800 5.184) 5.775 1.810 ( 0.922 -0.922 3.603) 3.832 2.895 ( 3.587 -3.587 -1.122) 5.196 2.914 ( 4.949 -4.949 0.829) 7.048 3.713 ( 1.287 -1.287 -12.317) 12.450 3.981 ( 2.461 -2.461 0.134) 3.483 3.985 ( 4.039 -4.039 -1.082) 5.813 4.131 ( 3.474 -3.474 -3.418) 5.985 5.163 ( -1.729 1.729 -0.146) 2.450 5.225 ( -0.245 0.245 3.935) 3.950 5.472 ( -0.496 0.496 3.486) 3.556 5.627 ( -3.796 3.796 -2.895) 6.099 5.664 ( 0.462 -0.462 -0.016) 0.654 6.209 ( -1.320 1.320 9.060) 9.251 7.224 ( 1.116 -1.116 -1.454) 2.146 7.231 ( 1.483 -1.483 -1.749) 2.730 7.335 ( 1.338 -1.338 -0.385) 1.931 7.381 ( 0.707 -0.707 3.100) 3.258 8.712 ( 13.341 -13.341 -9.217) 20.998 9.653 ( -1.946 1.946 -12.491) 12.790 9.963 ( 1.462 -1.462 4.564) 5.010 10.001 ( 3.955 -3.955 0.047) 5.594 12.349 ( -2.628 2.628 0.126) 3.718 12.554 ( 0.471 -0.471 13.557) 13.573 13.900 ( 0.493 -0.493 -6.929) 6.964 14.289 ( -3.805 3.805 1.713) 5.647 ======================= Grid point 19 (14/56) ======================= q-point: (-0.27 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.784 ( 3.837 -3.837 -9.586) 11.015 1.042 ( 8.265 -8.265 1.403) 11.772 1.431 ( -4.304 4.304 -2.592) 6.616 1.538 ( 0.523 -0.523 0.364) 0.824 1.647 ( -1.575 1.575 3.790) 4.396 1.787 ( 3.712 -3.712 1.404) 5.434 2.777 ( 5.089 -5.089 -1.952) 7.456 2.787 ( 6.145 -6.145 -0.827) 8.730 3.533 ( 2.540 -2.540 -10.044) 10.667 3.866 ( 4.772 -4.772 -2.480) 7.190 3.888 ( 4.690 -4.690 -2.070) 6.948 3.993 ( 5.719 -5.719 -2.294) 8.406 5.213 ( -2.842 2.842 0.050) 4.019 5.294 ( -1.539 1.539 4.832) 5.299 5.533 ( -1.366 1.366 3.262) 3.791 5.655 ( -0.072 0.072 -0.906) 0.912 5.671 ( -1.974 1.974 -1.134) 3.012 6.359 ( -3.674 3.674 6.895) 8.633 7.174 ( 2.179 -2.179 -0.248) 3.092 7.196 ( 0.912 -0.912 -0.076) 1.292 7.280 ( 1.692 -1.692 -2.418) 3.402 7.395 ( 1.192 -1.192 2.929) 3.379 8.265 ( 15.872 -15.872 -10.772) 24.898 9.437 ( 4.064 -4.064 -16.575) 17.543 9.834 ( 10.675 -10.675 0.125) 15.097 10.058 ( -2.654 2.654 5.115) 6.345 12.453 ( -6.201 6.201 0.205) 8.773 12.699 ( -0.112 0.112 12.540) 12.541 13.820 ( 0.079 -0.079 -5.630) 5.631 14.390 ( -3.446 3.446 1.346) 5.055 ======================= Grid point 20 (15/56) ======================= q-point: (-0.18 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.585 ( 5.643 -5.643 -6.898) 10.549 0.848 ( 10.884 -10.884 2.180) 15.546 1.367 ( 11.174 -11.174 -3.171) 16.118 1.545 ( -5.401 5.401 -3.564) 8.429 1.711 ( -1.255 1.255 2.085) 2.738 1.736 ( 1.126 -1.126 1.605) 2.261 2.639 ( 5.652 -5.652 -1.302) 8.099 2.640 ( 5.260 -5.260 -1.499) 7.589 3.413 ( 0.955 -0.955 -4.165) 4.378 3.727 ( 4.932 -4.932 -2.342) 7.357 3.745 ( 5.289 -5.289 -2.562) 7.907 3.834 ( 6.967 -6.967 -0.672) 9.876 5.291 ( -4.164 4.164 0.016) 5.889 5.391 ( -2.219 2.219 4.288) 5.313 5.595 ( -1.099 1.099 2.599) 3.028 5.645 ( -0.260 0.260 -1.573) 1.616 5.686 ( -0.119 0.119 -0.309) 0.352 6.511 ( -5.174 5.174 2.521) 7.739 7.133 ( 4.860 -4.860 0.068) 6.874 7.139 ( 3.113 -3.113 4.602) 6.369 7.265 ( -2.774 2.774 -1.842) 4.334 7.381 ( 1.696 -1.696 -0.925) 2.570 7.806 ( 14.878 -14.878 -7.984) 22.505 9.172 ( 4.609 -4.609 -11.714) 13.405 9.556 ( 13.702 -13.702 0.075) 19.378 10.154 ( -2.021 2.021 2.444) 3.761 12.608 ( -7.056 7.056 0.186) 9.981 12.822 ( -0.316 0.316 8.019) 8.032 13.776 ( -0.615 0.615 -3.350) 3.461 14.466 ( -2.368 2.368 0.652) 3.412 ======================= Grid point 21 (16/56) ======================= q-point: (-0.09 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.392 ( 7.694 -7.694 0.000) 10.881 0.602 ( 12.620 -12.620 0.000) 17.847 0.979 ( 19.298 -19.298 0.000) 27.291 1.643 ( -4.859 4.859 0.000) 6.872 1.747 ( -0.858 0.858 0.000) 1.213 1.747 ( -0.560 0.560 0.000) 0.792 2.521 ( 4.086 -4.086 0.000) 5.778 2.523 ( 4.185 -4.185 0.000) 5.919 3.384 ( 0.061 -0.061 0.000) 0.086 3.611 ( 4.036 -4.036 0.000) 5.707 3.619 ( 4.356 -4.356 0.000) 6.161 3.678 ( 6.447 -6.447 0.000) 9.117 5.394 ( -4.748 4.748 0.000) 6.714 5.469 ( -2.141 2.141 0.000) 3.027 5.634 ( -0.355 0.355 0.000) 0.501 5.636 ( -0.541 0.541 0.000) 0.766 5.675 ( 0.835 -0.835 0.000) 1.180 6.651 ( -6.356 6.356 0.000) 8.989 7.020 ( 4.712 -4.712 0.000) 6.663 7.106 ( 5.429 -5.429 0.000) 7.678 7.265 ( 5.233 -5.233 0.000) 7.400 7.328 ( -3.269 3.269 0.000) 4.623 7.510 ( 7.085 -7.085 0.000) 10.020 9.009 ( 3.451 -3.451 0.000) 4.881 9.256 ( 12.680 -12.680 0.000) 17.933 10.203 ( -1.171 1.171 0.000) 1.657 12.755 ( -5.742 5.742 0.000) 8.120 12.878 ( -0.436 0.436 0.000) 0.617 13.773 ( -0.727 0.727 0.000) 1.028 14.510 ( -1.324 1.324 0.000) 1.873 ======================= Grid point 24 (17/56) ======================= q-point: ( 0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.807 ( 0.000 -0.000 14.922) 14.922 0.807 ( 0.000 -0.000 14.922) 14.922 1.258 ( 0.000 -0.000 25.646) 25.646 1.581 ( -0.000 0.000 -7.137) 7.137 1.581 ( -0.000 0.000 -7.137) 7.137 1.672 ( -0.000 0.000 -3.948) 3.948 2.609 ( 0.000 -0.000 7.404) 7.404 2.609 ( 0.000 -0.000 7.404) 7.404 3.357 ( -0.000 0.000 -0.761) 0.761 3.569 ( 0.000 -0.000 2.172) 2.172 3.821 ( 0.000 -0.000 11.370) 11.370 3.821 ( 0.000 -0.000 11.370) 11.370 5.327 ( -0.000 0.000 -8.127) 8.127 5.327 ( -0.000 0.000 -8.127) 8.127 5.720 ( 0.000 -0.000 2.900) 2.900 5.729 ( 0.000 -0.000 4.705) 4.705 5.729 ( 0.000 -0.000 4.705) 4.705 6.573 ( -0.000 0.000 -19.258) 19.258 6.999 ( 0.000 -0.000 2.562) 2.562 6.999 ( 0.000 -0.000 2.562) 2.562 7.481 ( 0.000 -0.000 22.335) 22.335 7.504 ( 0.000 -0.000 3.958) 3.958 7.504 ( 0.000 -0.000 3.958) 3.958 8.929 ( -0.000 0.000 -0.146) 0.146 9.416 ( 0.000 -0.000 16.402) 16.402 10.300 ( 0.000 -0.000 4.927) 4.927 12.862 ( -0.000 0.000 -1.143) 1.143 12.862 ( -0.000 0.000 -1.143) 1.143 13.639 ( -0.000 0.000 -5.491) 5.491 14.476 ( -0.000 0.000 -3.126) 3.126 ======================= Grid point 25 (18/56) ======================= q-point: ( 0.27 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.927 ( 2.537 -2.537 13.213) 13.692 0.974 ( -1.425 1.425 11.743) 11.915 1.445 ( 0.900 -0.900 0.481) 1.361 1.495 ( 0.241 -0.241 -7.579) 7.587 1.612 ( -1.797 1.797 5.128) 5.723 1.667 ( -4.676 4.676 2.172) 6.960 2.711 ( -1.258 1.258 8.021) 8.216 2.722 ( -2.168 2.168 8.514) 9.049 3.361 ( -1.348 1.348 -0.686) 2.026 3.631 ( -3.148 3.148 2.081) 4.914 3.957 ( -0.620 0.620 11.113) 11.147 3.964 ( -1.230 1.230 11.135) 11.270 5.234 ( 0.032 -0.032 -8.009) 8.009 5.243 ( -0.612 0.612 -7.392) 7.442 5.712 ( 3.251 -3.251 3.536) 5.800 5.733 ( 4.066 -4.066 3.495) 6.729 5.783 ( 0.675 -0.675 4.643) 4.740 6.344 ( -0.007 0.007 -17.099) 17.099 7.045 ( -1.691 1.691 2.250) 3.283 7.078 ( -3.877 3.877 -0.598) 5.515 7.461 ( 5.348 -5.348 8.349) 11.265 7.528 ( 1.920 -1.920 3.946) 4.790 7.875 ( -9.679 9.679 19.385) 23.730 9.016 ( -7.727 7.727 -0.155) 10.929 9.622 ( -2.702 2.702 11.948) 12.544 10.340 ( 2.939 -2.939 8.696) 9.638 12.776 ( 5.818 -5.818 -0.348) 8.235 12.816 ( 2.902 -2.902 -1.157) 4.264 13.628 ( -4.032 4.032 -5.451) 7.889 14.427 ( 0.780 -0.780 -4.215) 4.357 ======================= Grid point 26 (19/56) ======================= q-point: ( 0.36 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.000 ( 2.441 -2.441 10.235) 10.802 1.117 ( -1.745 1.745 6.491) 6.944 1.406 ( -0.736 0.736 -4.368) 4.490 1.409 ( 0.311 -0.311 -5.971) 5.987 1.614 ( -0.878 0.878 -3.346) 3.569 1.849 ( -0.804 0.804 8.978) 9.050 2.832 ( -1.714 1.714 7.361) 7.750 2.880 ( -2.675 2.675 9.032) 9.792 3.420 ( -4.940 4.940 -0.862) 7.040 3.742 ( -4.766 4.766 1.366) 6.877 4.079 ( 0.072 -0.072 8.959) 8.959 4.109 ( -1.309 1.309 9.078) 9.265 5.155 ( -0.429 0.429 -6.772) 6.799 5.201 ( -1.734 1.734 -4.707) 5.307 5.630 ( 4.717 -4.717 -3.319) 7.451 5.662 ( 4.732 -4.732 3.834) 7.712 5.798 ( 2.114 -2.114 3.724) 4.775 6.222 ( -1.549 1.549 -8.660) 8.933 7.123 ( -2.906 2.906 2.336) 4.727 7.139 ( -2.609 2.609 -0.907) 3.800 7.449 ( 3.508 -3.508 6.747) 8.375 7.507 ( 3.318 -3.318 2.839) 5.484 8.323 ( -11.328 11.328 17.856) 23.989 9.247 ( -12.553 12.553 -0.202) 17.754 9.746 ( -0.523 0.523 2.464) 2.573 10.366 ( 5.200 -5.200 11.653) 13.779 12.647 ( 6.315 -6.315 3.166) 9.475 12.713 ( 5.168 -5.168 -0.913) 7.365 13.678 ( -5.601 5.601 -5.379) 9.575 14.348 ( 1.574 -1.574 -5.061) 5.529 ======================= Grid point 27 (20/56) ======================= q-point: ( 0.45 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.053 ( 0.810 -0.810 6.012) 6.120 1.154 ( -0.080 0.080 -4.665) 4.666 1.389 ( -1.076 1.076 2.208) 2.682 1.394 ( -1.283 1.283 -2.185) 2.841 1.596 ( -0.419 0.419 -2.066) 2.149 1.886 ( 3.137 -3.137 3.930) 5.926 2.938 ( -1.097 1.097 5.435) 5.652 3.019 ( -0.781 0.781 8.334) 8.407 3.545 ( -7.234 7.234 -2.924) 10.641 3.861 ( -4.772 4.772 0.655) 6.781 4.141 ( 1.550 -1.550 5.138) 5.587 4.209 ( -0.161 0.161 5.390) 5.395 5.107 ( -1.086 1.086 -4.698) 4.942 5.212 ( -1.922 1.922 -1.110) 2.937 5.488 ( 1.456 -1.456 -8.042) 8.301 5.597 ( 4.983 -4.983 4.298) 8.254 5.776 ( 2.722 -2.722 2.225) 4.446 6.198 ( -0.193 0.193 0.235) 0.360 7.185 ( -2.126 2.126 0.002) 3.007 7.218 ( -2.957 2.957 2.462) 4.853 7.444 ( 2.434 -2.434 3.849) 5.163 7.447 ( 3.851 -3.851 1.054) 5.547 8.749 ( -10.339 10.339 14.172) 20.362 9.542 ( -13.589 13.589 -0.280) 19.220 9.696 ( 3.321 -3.321 -4.931) 6.810 10.344 ( 7.250 -7.250 8.268) 13.172 12.575 ( 6.280 -6.280 -0.525) 8.897 12.591 ( 4.711 -4.711 9.282) 11.426 13.750 ( -6.404 6.404 -6.243) 11.000 14.253 ( 1.814 -1.814 -4.713) 5.366 ======================= Grid point 28 (21/56) ======================= q-point: ( 0.55 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.054 ( 1.401 -1.401 -8.811) 9.031 1.101 ( -1.192 1.192 1.877) 2.523 1.395 ( 0.055 -0.055 -1.152) 1.154 1.471 ( -2.017 2.017 4.475) 5.306 1.592 ( 0.453 -0.453 1.213) 1.372 1.846 ( 2.234 -2.234 2.043) 3.763 2.990 ( 0.704 -0.704 2.769) 2.943 3.090 ( 2.222 -2.222 6.975) 7.650 3.630 ( -4.808 4.808 -7.304) 9.979 3.963 ( -3.505 3.505 0.761) 5.015 4.127 ( 2.690 -2.690 1.108) 3.962 4.227 ( 1.697 -1.697 0.881) 2.557 5.099 ( -1.571 1.571 -2.277) 3.181 5.241 ( -0.117 0.117 1.226) 1.237 5.421 ( -3.643 3.643 -7.092) 8.766 5.544 ( 3.903 -3.903 4.363) 7.036 5.734 ( 2.499 -2.499 1.016) 3.677 6.231 ( 0.600 -0.600 6.602) 6.656 7.226 ( -1.546 1.546 -0.769) 2.317 7.290 ( -0.538 0.538 1.730) 1.890 7.372 ( 2.486 -2.486 -0.347) 3.533 7.427 ( 1.777 -1.777 2.192) 3.335 9.044 ( -2.684 2.684 8.012) 8.866 9.535 ( 2.468 -2.468 -8.131) 8.849 9.818 ( -10.883 10.883 -0.258) 15.393 10.224 ( 8.487 -8.487 2.599) 12.280 12.436 ( 5.508 -5.508 -0.171) 7.791 12.639 ( 3.155 -3.155 14.270) 14.952 13.804 ( -5.385 5.385 -8.778) 11.620 14.187 ( 0.052 -0.052 -1.963) 1.965 ======================= Grid point 29 (22/56) ======================= q-point: (-0.36 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.916 ( 2.275 -2.275 -8.113) 8.727 1.147 ( -2.235 2.235 -0.734) 3.245 1.360 ( 1.693 -1.693 -1.044) 2.612 1.562 ( -2.140 2.140 3.369) 4.529 1.589 ( 1.690 -1.690 2.486) 3.449 1.858 ( -0.350 0.350 2.883) 2.925 2.966 ( 3.004 -3.004 0.500) 4.278 3.070 ( 5.674 -5.674 5.120) 9.519 3.588 ( -0.719 0.719 -10.449) 10.499 4.024 ( -0.422 0.422 1.581) 1.690 4.056 ( 3.528 -3.528 -1.085) 5.106 4.160 ( 3.045 -3.045 -2.603) 5.033 5.121 ( -1.754 1.754 -0.637) 2.561 5.253 ( -0.280 0.280 1.496) 1.548 5.479 ( -5.763 5.763 -3.235) 8.769 5.524 ( 1.812 -1.812 3.482) 4.324 5.693 ( 1.802 -1.802 0.340) 2.571 6.310 ( 0.374 -0.374 8.799) 8.815 7.223 ( 0.048 -0.048 -2.557) 2.558 7.252 ( 2.711 -2.711 -0.798) 3.916 7.358 ( 0.365 -0.365 0.412) 0.660 7.428 ( 0.526 -0.526 2.604) 2.708 8.941 ( 12.904 -12.904 -2.250) 18.387 9.487 ( -3.161 3.161 -7.357) 8.609 9.994 ( -4.539 4.539 -0.113) 6.420 10.075 ( 5.563 -5.563 2.102) 8.143 12.345 ( 2.185 -2.185 0.020) 3.090 12.745 ( 2.217 -2.217 14.541) 14.875 13.785 ( -2.575 2.575 -9.511) 10.184 14.219 ( -3.258 3.258 0.427) 4.627 ======================= Grid point 30 (23/56) ======================= q-point: (-0.27 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.780 ( 3.249 -3.249 -5.149) 6.901 1.163 ( 1.330 -1.330 -0.384) 1.920 1.328 ( -1.044 1.044 -0.997) 1.781 1.579 ( 1.285 -1.285 1.510) 2.363 1.638 ( -2.007 2.007 1.808) 3.365 1.878 ( 1.908 -1.908 1.891) 3.294 2.877 ( 4.804 -4.804 -0.443) 6.808 2.955 ( 8.008 -8.008 2.128) 11.523 3.471 ( 1.191 -1.191 -7.408) 7.597 3.951 ( 4.583 -4.583 -1.260) 6.602 3.989 ( 4.953 -4.953 0.521) 7.025 4.065 ( 2.628 -2.628 -2.031) 4.236 5.160 ( -2.044 2.044 -0.078) 2.892 5.297 ( -1.781 1.781 1.956) 3.189 5.541 ( -0.468 0.468 2.043) 2.148 5.576 ( -4.829 4.829 -1.313) 6.954 5.661 ( 1.155 -1.155 -0.211) 1.647 6.393 ( -0.320 0.320 5.557) 5.576 7.192 ( 0.288 -0.288 -1.311) 1.373 7.199 ( 0.963 -0.963 -0.661) 1.514 7.327 ( 2.546 -2.546 -0.220) 3.607 7.446 ( 0.579 -0.579 2.014) 2.174 8.552 ( 17.269 -17.269 -4.242) 24.788 9.392 ( 3.650 -3.650 -7.647) 9.226 10.002 ( 3.824 -3.824 0.011) 5.408 10.059 ( -0.844 0.844 2.637) 2.895 12.351 ( -2.708 2.708 0.059) 3.830 12.842 ( 1.444 -1.444 9.289) 9.510 13.739 ( -1.429 1.429 -5.772) 6.116 14.313 ( -4.216 4.216 0.516) 5.984 ======================= Grid point 31 (24/56) ======================= q-point: (-0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.663 ( 4.543 -4.543 0.000) 6.424 1.061 ( 7.176 -7.176 0.000) 10.148 1.399 ( -5.163 5.163 0.000) 7.301 1.539 ( 4.136 -4.136 0.000) 5.850 1.689 ( -1.705 1.705 0.000) 2.411 1.807 ( 4.382 -4.382 0.000) 6.196 2.755 ( 5.606 -5.606 0.000) 7.929 2.784 ( 7.699 -7.699 0.000) 10.889 3.404 ( 0.957 -0.957 0.000) 1.353 3.831 ( 5.297 -5.297 0.000) 7.491 3.860 ( 5.984 -5.984 0.000) 8.463 3.970 ( 5.282 -5.282 0.000) 7.470 5.213 ( -2.869 2.869 0.000) 4.058 5.360 ( -2.498 2.498 0.000) 3.533 5.581 ( -1.703 1.703 0.000) 2.408 5.638 ( 0.669 -0.669 0.000) 0.946 5.653 ( -2.599 2.599 0.000) 3.676 6.447 ( -2.147 2.147 0.000) 3.036 7.187 ( -0.054 0.054 0.000) 0.076 7.202 ( -1.451 1.451 0.000) 2.052 7.244 ( 4.484 -4.484 0.000) 6.341 7.431 ( 2.017 -2.017 0.000) 2.853 8.127 ( 17.714 -17.714 0.000) 25.051 9.228 ( 5.854 -5.854 0.000) 8.278 9.835 ( 10.644 -10.644 0.000) 15.054 10.118 ( -2.422 2.422 0.000) 3.425 12.456 ( -6.265 6.265 0.000) 8.860 12.873 ( 0.521 -0.521 0.000) 0.736 13.734 ( -1.064 1.064 0.000) 1.505 14.404 ( -3.515 3.515 0.000) 4.971 ======================= Grid point 36 (25/56) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.073 ( 0.000 -0.000 8.200) 8.200 1.073 ( 0.000 -0.000 8.200) 8.200 1.416 ( -0.000 0.000 -6.704) 6.704 1.416 ( -0.000 0.000 -6.704) 6.704 1.573 ( -0.000 0.000 -4.771) 4.771 1.777 ( 0.000 -0.000 20.734) 20.734 2.793 ( 0.000 -0.000 8.807) 8.807 2.793 ( 0.000 -0.000 8.807) 8.807 3.342 ( -0.000 0.000 -0.633) 0.633 3.621 ( 0.000 -0.000 2.329) 2.329 4.074 ( 0.000 -0.000 10.702) 10.702 4.074 ( 0.000 -0.000 10.702) 10.702 5.141 ( -0.000 0.000 -8.334) 8.334 5.141 ( -0.000 0.000 -8.334) 8.334 5.789 ( 0.000 -0.000 3.102) 3.102 5.853 ( 0.000 -0.000 6.179) 6.179 5.853 ( 0.000 -0.000 6.179) 6.179 6.087 ( -0.000 0.000 -23.510) 23.510 7.052 ( 0.000 -0.000 2.308) 2.308 7.052 ( 0.000 -0.000 2.308) 2.308 7.593 ( 0.000 -0.000 3.547) 3.547 7.593 ( 0.000 -0.000 3.547) 3.547 7.999 ( 0.000 -0.000 22.911) 22.911 8.925 ( -0.000 0.000 -0.159) 0.159 9.727 ( 0.000 -0.000 10.259) 10.259 10.492 ( 0.000 -0.000 12.582) 12.582 12.835 ( -0.000 0.000 -1.246) 1.246 12.835 ( -0.000 0.000 -1.246) 1.246 13.519 ( -0.000 0.000 -4.969) 4.969 14.385 ( -0.000 0.000 -4.995) 4.995 ======================= Grid point 37 (26/56) ======================= q-point: ( 0.36 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.135 ( -0.442 0.442 0.623) 0.882 1.141 ( -0.075 0.075 4.789) 4.791 1.343 ( 0.750 -0.750 -3.852) 3.995 1.364 ( -0.195 0.195 -1.841) 1.861 1.533 ( -1.103 1.103 -4.938) 5.178 1.984 ( 0.752 -0.752 14.695) 14.733 2.896 ( -0.522 0.522 8.160) 8.193 2.919 ( -2.388 2.388 8.654) 9.290 3.348 ( -1.383 1.383 -0.570) 2.038 3.676 ( -2.623 2.623 1.861) 4.150 4.183 ( 0.296 -0.296 8.768) 8.778 4.191 ( -0.435 0.435 8.911) 8.932 5.058 ( -0.756 0.756 -7.597) 7.672 5.078 ( -2.421 2.421 -7.189) 7.963 5.700 ( 6.851 -6.851 -11.536) 15.065 5.792 ( 2.661 -2.661 3.429) 5.091 5.897 ( 2.141 -2.141 5.412) 6.201 6.042 ( -6.200 6.200 -3.653) 9.498 7.096 ( -1.487 1.487 1.731) 2.724 7.097 ( -1.708 1.708 2.495) 3.473 7.587 ( 3.148 -3.148 3.441) 5.627 7.601 ( 2.271 -2.271 2.351) 3.981 8.323 ( -6.765 6.765 19.095) 21.357 9.013 ( -7.714 7.714 -0.154) 10.911 9.804 ( 1.318 -1.318 4.833) 5.180 10.606 ( 3.544 -3.544 13.863) 14.741 12.787 ( 2.995 -2.995 1.440) 4.474 12.791 ( 2.730 -2.730 -1.063) 4.004 13.508 ( -3.429 3.429 -5.300) 7.184 14.317 ( 0.828 -0.828 -5.420) 5.545 ======================= Grid point 38 (27/56) ======================= q-point: ( 0.45 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.095 ( 0.513 -0.513 -6.376) 6.417 1.178 ( 2.472 -2.472 5.549) 6.558 1.320 ( -2.578 2.578 -2.772) 4.580 1.394 ( -1.279 1.279 3.189) 3.666 1.511 ( -2.073 2.073 -5.093) 5.876 2.043 ( 4.943 -4.943 7.578) 10.310 2.987 ( -0.357 0.357 6.125) 6.145 3.073 ( -2.698 2.698 7.831) 8.711 3.399 ( -3.837 3.837 -1.131) 5.543 3.768 ( -4.072 4.072 0.988) 5.843 4.239 ( 1.980 -1.980 5.306) 6.000 4.278 ( 0.432 -0.432 5.980) 6.011 5.012 ( -1.945 1.945 -5.774) 6.395 5.092 ( -4.773 4.773 -4.835) 8.304 5.449 ( 3.475 -3.475 -11.424) 12.436 5.757 ( 4.222 -4.222 4.272) 7.342 5.876 ( 3.841 -3.841 3.017) 6.214 6.153 ( -4.225 4.225 2.049) 6.317 7.147 ( -1.621 1.621 1.031) 2.514 7.179 ( -2.910 2.910 2.612) 4.874 7.545 ( 3.343 -3.343 2.190) 5.210 7.548 ( 3.952 -3.952 0.841) 5.652 8.688 ( -9.012 9.012 14.000) 18.932 9.242 ( -12.479 12.479 -0.196) 17.649 9.763 ( 4.727 -4.727 -0.103) 6.686 10.613 ( 7.858 -7.858 9.394) 14.551 12.695 ( 4.889 -4.889 -0.689) 6.949 12.781 ( 2.220 -2.220 8.689) 9.239 13.532 ( -5.097 5.097 -7.938) 10.723 14.234 ( 1.275 -1.275 -4.774) 5.104 ======================= Grid point 39 (28/56) ======================= q-point: ( 0.55 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.997 ( 1.392 -1.392 -6.798) 7.077 1.157 ( 3.123 -3.123 3.200) 5.454 1.374 ( -1.868 1.868 0.495) 2.687 1.467 ( -1.957 1.957 2.979) 4.066 1.528 ( -4.443 4.443 -3.646) 7.264 1.966 ( 6.179 -6.179 2.936) 9.219 3.039 ( 0.572 -0.572 3.375) 3.470 3.197 ( -0.596 0.596 7.439) 7.486 3.464 ( -3.933 3.933 -4.292) 7.026 3.873 ( -4.588 4.588 0.429) 6.502 4.211 ( 3.674 -3.674 1.398) 5.381 4.294 ( 2.355 -2.355 2.359) 4.081 5.019 ( -2.903 2.903 -2.981) 5.073 5.174 ( -5.630 5.630 -2.030) 8.217 5.303 ( 0.321 -0.321 -7.015) 7.030 5.702 ( 5.180 -5.180 4.657) 8.680 5.808 ( 3.530 -3.530 0.414) 5.009 6.272 ( -2.901 2.901 4.988) 6.459 7.185 ( -1.290 1.290 -0.314) 1.851 7.273 ( -2.723 2.723 2.223) 4.446 7.452 ( 4.644 -4.644 -0.448) 6.583 7.493 ( 2.621 -2.621 0.942) 3.825 9.014 ( -8.282 8.282 9.035) 14.792 9.536 ( -13.546 13.546 -0.205) 19.158 9.595 ( 8.247 -8.247 -3.801) 12.267 10.473 ( 10.572 -10.572 3.571) 15.372 12.566 ( 6.012 -6.012 -0.299) 8.507 12.869 ( 2.337 -2.337 14.669) 15.036 13.553 ( -6.480 6.480 -11.351) 14.588 14.168 ( 0.558 -0.558 -2.585) 2.702 ======================= Grid point 40 (29/56) ======================= q-point: (-0.36 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.894 ( 2.060 -2.060 -4.337) 5.225 1.130 ( 0.977 -0.977 0.652) 1.528 1.383 ( 0.865 -0.865 -0.109) 1.228 1.541 ( -2.233 2.233 1.611) 3.546 1.609 ( -2.762 2.762 0.303) 3.918 1.882 ( 2.201 -2.201 0.990) 3.266 3.033 ( 2.149 -2.149 1.019) 3.206 3.250 ( 3.653 -3.653 6.986) 8.689 3.459 ( -1.871 1.871 -7.360) 7.821 3.977 ( -4.118 4.118 0.432) 5.840 4.128 ( 3.866 -3.866 -0.402) 5.481 4.231 ( 4.175 -4.175 -0.166) 5.907 5.064 ( -2.741 2.741 -0.811) 3.960 5.243 ( -0.871 0.871 -0.586) 1.364 5.312 ( -6.330 6.330 -2.273) 9.236 5.631 ( 4.636 -4.636 2.692) 7.087 5.742 ( 2.393 -2.393 -0.181) 3.388 6.381 ( -1.509 1.509 4.888) 5.333 7.191 ( -0.352 0.352 -1.650) 1.723 7.323 ( 2.546 -2.546 1.164) 3.784 7.357 ( 0.499 -0.499 -0.806) 1.071 7.462 ( 0.967 -0.967 0.842) 1.606 9.201 ( 4.741 -4.741 6.506) 9.342 9.360 ( 1.902 -1.902 -7.352) 7.829 9.814 ( -10.926 10.926 -0.111) 15.452 10.262 ( 9.631 -9.631 0.951) 13.654 12.433 ( 5.346 -5.346 -0.055) 7.560 12.960 ( 3.599 -3.599 11.695) 12.755 13.578 ( -6.439 6.439 -9.292) 13.010 14.163 ( -1.633 1.633 -0.424) 2.348 ======================= Grid point 41 (30/56) ======================= q-point: (-0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.816 ( 2.634 -2.634 0.000) 3.725 1.138 ( -1.409 1.409 0.000) 1.992 1.349 ( 1.871 -1.871 0.000) 2.646 1.600 ( -2.237 2.237 0.000) 3.164 1.619 ( 1.322 -1.322 0.000) 1.870 1.893 ( -1.168 1.168 0.000) 1.652 2.972 ( 3.737 -3.737 0.000) 5.285 3.157 ( 7.893 -7.893 0.000) 11.162 3.436 ( -0.385 0.385 0.000) 0.545 4.039 ( 3.930 -3.930 0.000) 5.557 4.052 ( -1.891 1.891 0.000) 2.674 4.119 ( 5.378 -5.378 0.000) 7.606 5.114 ( -2.114 2.114 0.000) 2.989 5.267 ( -1.546 1.546 0.000) 2.187 5.444 ( -6.133 6.133 0.000) 8.673 5.569 ( 2.104 -2.104 0.000) 2.975 5.695 ( 1.844 -1.844 0.000) 2.609 6.428 ( -0.017 0.017 0.000) 0.024 7.182 ( -0.027 0.027 0.000) 0.039 7.242 ( 3.173 -3.173 0.000) 4.488 7.363 ( 0.533 -0.533 0.000) 0.754 7.461 ( -0.052 0.052 0.000) 0.073 8.915 ( 16.668 -16.668 0.000) 23.572 9.388 ( -1.269 1.269 0.000) 1.794 9.992 ( -4.605 4.605 0.000) 6.513 10.106 ( 4.397 -4.397 0.000) 6.219 12.345 ( 2.133 -2.133 0.000) 3.017 12.949 ( 3.066 -3.066 0.000) 4.336 13.643 ( -3.944 3.944 0.000) 5.578 14.224 ( -3.727 3.727 0.000) 5.270 ======================= Grid point 48 (31/56) ======================= q-point: ( 0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.105 ( -0.000 0.000 -4.742) 4.742 1.105 ( -0.000 0.000 -4.742) 4.742 1.365 ( 0.000 -0.000 2.200) 2.200 1.365 ( 0.000 -0.000 2.200) 2.200 1.472 ( -0.000 0.000 -4.029) 4.029 2.166 ( 0.000 -0.000 13.845) 13.845 2.980 ( 0.000 -0.000 7.459) 7.459 2.980 ( 0.000 -0.000 7.459) 7.459 3.325 ( -0.000 0.000 -0.907) 0.907 3.668 ( 0.000 -0.000 1.756) 1.756 4.281 ( 0.000 -0.000 7.754) 7.754 4.281 ( 0.000 -0.000 7.754) 7.754 4.964 ( -0.000 0.000 -7.357) 7.357 4.964 ( -0.000 0.000 -7.357) 7.357 5.581 ( -0.000 0.000 -20.452) 20.452 5.851 ( 0.000 -0.000 2.332) 2.332 5.992 ( 0.000 -0.000 5.895) 5.895 5.992 ( 0.000 -0.000 5.895) 5.895 7.105 ( 0.000 -0.000 2.443) 2.443 7.105 ( 0.000 -0.000 2.443) 2.443 7.649 ( 0.000 -0.000 1.404) 1.404 7.649 ( 0.000 -0.000 1.404) 1.404 8.450 ( 0.000 -0.000 16.680) 16.680 8.922 ( -0.000 0.000 -0.122) 0.122 9.874 ( 0.000 -0.000 3.742) 3.742 10.811 ( 0.000 -0.000 14.212) 14.212 12.810 ( -0.000 0.000 -0.955) 0.955 12.810 ( -0.000 0.000 -0.955) 0.955 13.427 ( -0.000 0.000 -3.151) 3.151 14.266 ( -0.000 0.000 -5.258) 5.258 ======================= Grid point 49 (32/56) ======================= q-point: ( 0.45 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.040 ( 0.513 -0.513 -5.555) 5.602 1.113 ( -5.535 5.535 -3.988) 8.785 1.356 ( 3.158 -3.158 2.485) 5.110 1.403 ( -0.806 0.806 2.585) 2.825 1.437 ( -0.443 0.443 -3.303) 3.362 2.245 ( 4.428 -4.428 8.303) 10.400 3.051 ( 0.151 -0.151 5.274) 5.278 3.083 ( -2.563 2.563 5.626) 6.693 3.333 ( -1.583 1.583 -0.746) 2.360 3.709 ( -2.199 2.199 1.086) 3.294 4.341 ( 1.582 -1.582 5.316) 5.768 4.353 ( 0.455 -0.455 5.582) 5.619 4.906 ( -1.569 1.569 -5.781) 6.192 4.931 ( -3.736 3.736 -5.656) 7.740 5.362 ( 1.426 -1.426 -13.470) 13.621 5.855 ( 1.635 -1.635 2.037) 3.081 6.008 ( 3.670 -3.670 4.051) 6.584 6.093 ( -3.510 3.510 3.935) 6.335 7.139 ( -0.647 0.647 1.790) 2.011 7.152 ( -1.830 1.830 2.172) 3.379 7.629 ( 2.518 -2.518 0.650) 3.620 7.630 ( 2.555 -2.555 0.402) 3.635 8.669 ( -5.179 5.179 11.204) 13.385 9.010 ( -7.680 7.680 -0.107) 10.861 9.869 ( 3.295 -3.295 1.544) 4.909 10.882 ( 6.098 -6.098 9.563) 12.877 12.772 ( 2.592 -2.592 -0.633) 3.720 12.838 ( -2.833 2.833 2.837) 4.910 13.398 ( -0.297 0.297 -4.289) 4.310 14.205 ( 0.622 -0.622 -4.096) 4.189 ======================= Grid point 50 (33/56) ======================= q-point: ( 0.55 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.968 ( 1.219 -1.219 -3.593) 3.986 1.250 ( -5.874 5.874 1.300) 8.409 1.293 ( 1.824 -1.824 -0.056) 2.580 1.416 ( -0.652 0.652 -2.750) 2.901 1.452 ( -1.551 1.551 1.465) 2.638 2.163 ( 7.846 -7.846 2.880) 11.464 3.086 ( 0.584 -0.584 2.399) 2.537 3.208 ( -3.759 3.759 3.793) 6.530 3.369 ( -2.081 2.081 -1.296) 3.216 3.784 ( -3.677 3.677 0.367) 5.214 4.316 ( 3.993 -3.993 1.676) 5.890 4.371 ( 2.022 -2.022 2.275) 3.654 4.914 ( -3.365 3.365 -2.579) 5.412 5.003 ( -6.500 6.500 -2.548) 9.539 5.241 ( 0.085 -0.085 -5.393) 5.394 5.830 ( 2.450 -2.450 1.881) 3.943 5.924 ( 6.143 -6.143 1.201) 8.771 6.223 ( -4.720 4.720 2.501) 7.128 7.167 ( -0.611 0.611 0.534) 1.016 7.228 ( -2.941 2.941 1.358) 4.375 7.552 ( 4.359 -4.359 -0.162) 6.167 7.565 ( 3.252 -3.252 0.152) 4.602 8.909 ( -7.807 7.807 5.255) 12.228 9.239 ( -12.423 12.423 -0.089) 17.570 9.758 ( 7.298 -7.298 -0.191) 10.323 10.756 ( 10.910 -10.910 3.279) 15.774 12.684 ( 4.717 -4.717 -0.256) 6.676 13.008 ( -5.083 5.083 10.414) 12.654 13.327 ( -0.329 0.329 -9.604) 9.615 14.156 ( 0.610 -0.610 -1.906) 2.092 ======================= Grid point 51 (34/56) ======================= q-point: (-0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.913 ( 1.764 -1.764 0.000) 2.494 1.193 ( 3.899 -3.899 0.000) 5.514 1.397 ( 0.327 -0.327 0.000) 0.462 1.468 ( -8.628 8.628 0.000) 12.202 1.501 ( -2.039 2.039 0.000) 2.883 2.001 ( 7.205 -7.205 0.000) 10.190 3.078 ( 1.261 -1.261 0.000) 1.783 3.327 ( -4.146 4.146 0.000) 5.863 3.369 ( 1.031 -1.031 0.000) 1.458 3.879 ( -4.565 4.565 0.000) 6.456 4.222 ( 4.683 -4.683 0.000) 6.622 4.319 ( 3.491 -3.491 0.000) 4.938 4.984 ( -3.760 3.760 0.000) 5.318 5.145 ( -7.139 7.139 0.000) 10.095 5.222 ( -0.610 0.610 0.000) 0.862 5.779 ( 6.682 -6.682 0.000) 9.450 5.791 ( 2.320 -2.320 0.000) 3.281 6.342 ( -4.135 4.135 0.000) 5.847 7.178 ( -0.269 0.269 0.000) 0.380 7.302 ( -2.787 2.787 0.000) 3.942 7.442 ( 5.125 -5.125 0.000) 7.248 7.501 ( 2.361 -2.361 0.000) 3.340 9.122 ( -8.441 8.441 0.000) 11.938 9.534 ( -13.531 13.531 0.000) 19.136 9.547 ( 11.225 -11.225 0.000) 15.874 10.512 ( 11.825 -11.825 0.000) 16.723 12.562 ( 5.908 -5.908 0.000) 8.355 13.142 ( 5.193 -5.193 0.000) 7.344 13.320 ( -10.111 10.111 0.000) 14.300 14.140 ( -0.176 0.176 0.000) 0.249 ======================= Grid point 60 (35/56) ======================= q-point: ( 0.45 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.996 ( -0.000 0.000 -3.238) 3.238 0.996 ( -0.000 0.000 -3.238) 3.238 1.407 ( -0.000 0.000 -1.601) 1.601 1.416 ( 0.000 -0.000 1.391) 1.391 1.416 ( 0.000 -0.000 1.391) 1.391 2.379 ( 0.000 -0.000 4.968) 4.968 3.101 ( 0.000 -0.000 2.958) 2.958 3.101 ( 0.000 -0.000 2.958) 2.958 3.306 ( -0.000 0.000 -0.618) 0.618 3.695 ( 0.000 -0.000 0.650) 0.650 4.413 ( 0.000 -0.000 3.712) 3.712 4.413 ( 0.000 -0.000 3.712) 3.712 4.829 ( -0.000 0.000 -3.968) 3.968 4.829 ( -0.000 0.000 -3.968) 3.968 5.247 ( -0.000 0.000 -8.274) 8.274 5.887 ( 0.000 -0.000 0.862) 0.862 6.091 ( 0.000 -0.000 2.549) 2.549 6.091 ( 0.000 -0.000 2.549) 2.549 7.150 ( 0.000 -0.000 1.248) 1.248 7.150 ( 0.000 -0.000 1.248) 1.248 7.662 ( 0.000 -0.000 0.054) 0.054 7.662 ( 0.000 -0.000 0.054) 0.054 8.708 ( 0.000 -0.000 6.060) 6.060 8.920 ( -0.000 0.000 -0.046) 0.046 9.922 ( 0.000 -0.000 0.952) 0.952 11.049 ( 0.000 -0.000 5.999) 5.999 12.795 ( -0.000 0.000 -0.357) 0.357 12.795 ( -0.000 0.000 -0.357) 0.357 13.381 ( -0.000 0.000 -1.022) 1.022 14.174 ( -0.000 0.000 -2.403) 2.403 ======================= Grid point 61 (36/56) ======================= q-point: (-0.45 -0.55 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.970 ( 0.704 -0.704 0.000) 0.995 1.062 ( -7.016 7.016 0.000) 9.921 1.386 ( 3.221 -3.221 0.000) 4.555 1.399 ( -0.074 0.074 0.000) 0.105 1.433 ( -0.856 0.856 0.000) 1.211 2.340 ( 5.647 -5.647 0.000) 7.985 3.112 ( 0.431 -0.431 0.000) 0.610 3.149 ( -2.753 2.753 0.000) 3.893 3.322 ( -1.595 1.595 0.000) 2.256 3.722 ( -2.039 2.039 0.000) 2.883 4.405 ( 2.603 -2.603 0.000) 3.682 4.422 ( 1.144 -1.144 0.000) 1.618 4.832 ( -2.240 2.240 0.000) 3.168 4.859 ( -4.470 4.470 0.000) 6.321 5.203 ( -0.243 0.243 0.000) 0.344 5.878 ( 1.230 -1.230 0.000) 1.739 6.056 ( 4.256 -4.256 0.000) 6.018 6.144 ( -3.236 3.236 0.000) 4.576 7.161 ( -0.315 0.315 0.000) 0.446 7.179 ( -1.899 1.899 0.000) 2.685 7.631 ( 2.655 -2.655 0.000) 3.755 7.633 ( 2.438 -2.438 0.000) 3.448 8.797 ( -4.706 4.706 0.000) 6.655 9.009 ( -7.657 7.657 0.000) 10.829 9.885 ( 3.836 -3.836 0.000) 5.425 10.993 ( 7.609 -7.609 0.000) 10.761 12.764 ( 2.540 -2.540 0.000) 3.592 12.880 ( -7.284 7.284 0.000) 10.302 13.342 ( 2.874 -2.874 0.000) 4.065 14.156 ( 0.406 -0.406 0.000) 0.574 ======================= Grid point 148 (37/56) ======================= q-point: ( 0.27 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.696 ( 0.000 -6.374 15.780) 17.019 0.893 ( 0.000 6.873 12.303) 14.093 1.380 ( 0.000 8.673 14.649) 17.024 1.514 ( -0.000 -4.708 -6.482) 8.012 1.687 ( 0.000 6.620 -2.557) 7.096 1.697 ( -0.000 0.923 -3.548) 3.666 2.650 ( 0.000 3.558 6.922) 7.782 2.652 ( 0.000 3.970 7.522) 8.505 3.373 ( 0.000 1.392 -0.712) 1.563 3.647 ( 0.000 6.665 1.731) 6.887 3.829 ( 0.000 0.661 11.183) 11.203 3.869 ( 0.000 3.708 10.002) 10.667 5.286 ( -0.000 -3.270 -5.419) 6.330 5.352 ( -0.000 1.819 -7.445) 7.664 5.643 ( -0.000 -4.126 1.325) 4.334 5.686 ( 0.000 -3.338 4.525) 5.623 5.713 ( 0.000 -2.221 2.242) 3.156 6.493 ( -0.000 -3.278 -10.161) 10.676 7.065 ( 0.000 5.556 0.763) 5.608 7.140 ( 0.000 7.331 -4.809) 8.768 7.313 ( 0.000 -6.129 10.173) 11.877 7.456 ( 0.000 -3.465 5.613) 6.596 7.766 ( 0.000 14.396 15.944) 21.481 9.065 ( 0.000 8.794 1.591) 8.937 9.542 ( 0.000 11.302 12.035) 16.510 10.234 ( -0.000 -5.295 4.648) 7.046 12.677 ( -0.000 -12.260 -1.739) 12.382 12.865 ( -0.000 0.244 -0.712) 0.752 13.708 ( -0.000 3.418 -4.468) 5.625 14.460 ( -0.000 -1.549 -3.266) 3.615 ======================= Grid point 149 (38/56) ======================= q-point: ( 0.36 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.807 ( -3.406 -5.191 12.177) 13.668 1.071 ( 0.737 5.517 8.187) 9.900 1.402 ( -1.511 -4.171 -5.295) 6.907 1.518 ( 0.843 3.562 -1.095) 3.821 1.655 ( 1.358 0.695 -2.867) 3.248 1.795 ( -0.275 5.438 5.455) 7.708 2.774 ( -0.633 4.134 6.745) 7.936 2.804 ( -0.795 5.236 8.718) 10.201 3.416 ( -4.944 3.179 -0.398) 5.892 3.761 ( -2.122 8.138 1.200) 8.495 3.967 ( -0.880 0.407 10.693) 10.737 4.012 ( -1.003 2.374 8.310) 8.701 5.208 ( -0.307 -1.918 -3.817) 4.283 5.284 ( 1.653 2.127 -6.398) 6.942 5.592 ( 0.920 -4.647 -0.308) 4.747 5.657 ( 3.394 -3.337 1.085) 4.882 5.720 ( -1.555 -4.230 3.540) 5.731 6.366 ( 3.236 1.868 -8.189) 9.001 7.124 ( -0.633 4.607 0.189) 4.654 7.169 ( -1.676 2.931 -2.652) 4.293 7.345 ( 1.288 -3.761 8.426) 9.317 7.466 ( 1.985 -2.638 3.713) 4.968 8.176 ( -6.677 15.931 17.973) 24.928 9.248 ( -8.997 9.766 2.502) 13.512 9.759 ( -0.192 10.009 3.118) 10.485 10.221 ( 2.595 -7.274 8.772) 11.687 12.523 ( 0.246 -11.722 -0.495) 11.735 12.816 ( 8.413 0.814 -0.168) 8.453 13.721 ( -4.512 2.913 -3.995) 6.694 14.390 ( 0.670 -2.579 -4.370) 5.119 ======================= Grid point 150 (39/56) ======================= q-point: ( 0.45 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.924 ( -5.564 -2.811 7.742) 9.940 1.168 ( -0.741 1.240 1.028) 1.773 1.350 ( -2.113 -1.460 -0.634) 2.645 1.500 ( 3.683 4.443 -3.717) 6.865 1.615 ( 1.316 -0.986 -1.221) 2.048 1.861 ( 2.654 0.184 2.764) 3.837 2.893 ( -0.598 3.376 5.330) 6.337 2.955 ( 1.195 4.272 8.371) 9.474 3.541 ( -9.859 4.699 -1.338) 11.004 3.887 ( -2.284 7.809 0.416) 8.146 4.066 ( 0.367 -1.229 6.526) 6.651 4.132 ( -2.266 0.812 6.785) 7.199 5.157 ( 0.019 -0.951 -2.949) 3.099 5.235 ( 1.031 1.419 -2.824) 3.325 5.524 ( -0.105 -2.836 -3.259) 4.321 5.582 ( 3.304 -3.144 -0.521) 4.590 5.725 ( 0.216 -3.721 3.961) 5.439 6.273 ( 6.288 2.572 -3.556) 7.668 7.185 ( -2.454 2.388 -0.680) 3.491 7.204 ( -1.486 2.763 1.797) 3.616 7.380 ( 0.716 -2.326 5.032) 5.589 7.439 ( 3.298 -1.964 1.726) 4.209 8.623 ( -7.653 14.745 15.809) 22.932 9.492 ( -12.369 5.332 1.505) 13.553 9.820 ( 2.113 8.133 -6.135) 10.405 10.211 ( 3.492 -8.187 9.837) 13.266 12.421 ( 0.122 -8.538 3.385) 9.185 12.707 ( 13.152 1.177 0.935) 13.237 13.779 ( -7.572 2.807 -3.911) 8.973 14.295 ( 1.144 -3.154 -4.764) 5.827 ======================= Grid point 151 (40/56) ======================= q-point: ( 0.55 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.037 ( -6.435 -0.140 3.294) 7.230 1.137 ( -0.005 -1.576 -5.205) 5.439 1.397 ( -2.424 0.214 3.680) 4.411 1.462 ( 3.846 2.881 -3.353) 5.859 1.586 ( 2.173 -0.683 1.673) 2.826 1.834 ( 2.797 -1.122 1.044) 3.189 2.968 ( 0.719 1.320 3.047) 3.398 3.045 ( 3.788 1.652 6.404) 7.622 3.662 ( -9.302 2.275 -4.975) 10.791 3.982 ( -0.650 4.782 0.280) 4.834 4.084 ( -0.231 -2.506 1.491) 2.925 4.214 ( 0.014 0.226 3.862) 3.869 5.124 ( -0.682 -0.280 -2.155) 2.278 5.227 ( 0.654 0.426 0.447) 0.899 5.468 ( -3.713 -0.565 -6.461) 7.474 5.524 ( 3.884 -1.559 2.702) 4.982 5.724 ( 1.946 -1.500 3.357) 4.160 6.212 ( 5.933 0.978 1.807) 6.279 7.226 ( -2.121 1.482 -0.791) 2.705 7.274 ( -0.807 1.545 2.614) 3.142 7.373 ( 1.763 -2.038 0.947) 2.856 7.409 ( 2.352 -0.540 1.748) 2.980 8.977 ( -2.932 8.456 9.969) 13.397 9.560 ( -4.707 -4.574 -5.587) 8.619 9.882 ( -3.289 10.889 -3.109) 11.792 10.157 ( 3.753 -7.667 4.557) 9.677 12.405 ( 1.183 -3.569 5.961) 7.048 12.596 ( 12.631 1.045 4.425) 13.424 13.847 ( -8.351 1.652 -5.617) 10.199 14.208 ( 0.470 -1.859 -2.950) 3.518 ======================= Grid point 160 (41/56) ======================= q-point: ( 0.36 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.012 ( 0.000 -6.261 11.768) 13.330 1.110 ( 0.000 2.828 6.095) 6.719 1.376 ( -0.000 -2.898 -4.881) 5.676 1.442 ( -0.000 3.851 -5.857) 7.009 1.598 ( -0.000 1.601 -5.055) 5.303 1.836 ( 0.000 3.677 13.082) 13.589 2.819 ( 0.000 2.285 7.997) 8.316 2.842 ( 0.000 4.379 9.138) 10.133 3.361 ( 0.000 1.748 -0.417) 1.797 3.687 ( 0.000 5.721 1.782) 5.992 4.080 ( 0.000 0.420 10.695) 10.704 4.088 ( 0.000 0.682 9.022) 9.047 5.154 ( -0.000 1.005 -6.117) 6.199 5.174 ( -0.000 2.770 -8.157) 8.614 5.674 ( -0.000 -9.518 -0.577) 9.536 5.752 ( -0.000 -4.531 1.170) 4.680 5.811 ( 0.000 -3.488 6.374) 7.266 6.208 ( -0.000 7.249 -12.500) 14.450 7.083 ( 0.000 2.593 1.046) 2.796 7.107 ( 0.000 4.051 1.129) 4.206 7.498 ( 0.000 -5.944 6.196) 8.586 7.552 ( -0.000 -3.238 3.073) 4.464 8.180 ( 0.000 13.549 19.738) 23.940 9.086 ( 0.000 12.416 0.517) 12.427 9.743 ( 0.000 1.763 5.666) 5.934 10.426 ( 0.000 -5.732 11.987) 13.287 12.671 ( -0.000 -11.907 1.291) 11.977 12.848 ( 0.000 1.198 -0.740) 1.408 13.593 ( -0.000 4.677 -5.592) 7.290 14.366 ( -0.000 -1.734 -5.051) 5.340 ======================= Grid point 161 (42/56) ======================= q-point: ( 0.45 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.059 ( -0.054 -6.620 9.556) 11.625 1.149 ( -0.248 0.032 -2.275) 2.288 1.346 ( -1.085 0.031 1.595) 1.929 1.426 ( 1.796 6.221 -5.084) 8.232 1.567 ( -1.564 1.623 -4.869) 5.366 1.947 ( 1.781 -2.555 6.854) 7.528 2.927 ( -0.016 2.075 6.620) 6.937 3.006 ( -0.356 5.275 8.905) 10.356 3.405 ( -3.964 3.339 -0.585) 5.216 3.785 ( -1.840 6.915 0.951) 7.219 4.158 ( 0.345 -2.407 5.557) 6.066 4.200 ( -0.557 0.343 8.672) 8.697 5.103 ( 0.992 2.657 -5.856) 6.507 5.149 ( -2.892 3.291 -4.937) 6.600 5.512 ( 0.452 -7.660 -7.975) 11.067 5.705 ( 3.320 -4.684 3.765) 6.865 5.831 ( 1.718 -3.702 5.626) 6.951 6.201 ( 0.333 7.327 -4.774) 8.751 7.129 ( -2.079 1.927 0.347) 2.856 7.176 ( -0.795 4.014 2.494) 4.792 7.490 ( 1.418 -4.619 4.495) 6.599 7.522 ( 2.072 -4.035 1.225) 4.698 8.572 ( -4.620 14.331 16.637) 22.439 9.289 ( -6.763 14.131 1.244) 15.715 9.760 ( 1.556 -1.467 -1.369) 2.539 10.457 ( 2.660 -9.533 10.283) 14.272 12.585 ( 0.094 -9.880 5.758) 11.435 12.819 ( 7.645 2.039 0.588) 7.934 13.603 ( -5.120 3.968 -6.667) 9.296 14.280 ( 0.625 -2.401 -5.168) 5.732 ======================= Grid point 162 (43/56) ======================= q-point: ( 0.55 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.074 ( 0.416 -3.042 1.296) 3.333 1.103 ( 0.939 -1.435 -0.631) 1.827 1.403 ( -1.622 1.544 2.340) 3.239 1.427 ( 1.218 3.423 -1.217) 3.832 1.571 ( -2.345 3.162 -2.754) 4.804 1.912 ( 2.931 -5.862 1.882) 6.818 3.004 ( 0.557 0.965 4.310) 4.451 3.139 ( 2.138 2.982 7.791) 8.612 3.491 ( -6.468 3.516 -2.988) 7.946 3.894 ( -2.409 6.921 0.306) 7.335 4.147 ( 0.078 -5.749 1.336) 5.903 4.279 ( 1.899 0.221 5.672) 5.986 5.072 ( -0.361 2.588 -4.163) 4.915 5.186 ( -4.086 2.291 -1.891) 5.052 5.362 ( -1.614 -2.768 -8.567) 9.147 5.661 ( 5.373 -3.553 5.317) 8.352 5.816 ( 4.048 -1.906 3.421) 5.632 6.238 ( 0.063 3.375 0.833) 3.477 7.174 ( -2.719 1.141 -0.413) 2.978 7.265 ( -1.064 3.820 3.134) 5.055 7.448 ( 3.185 -4.242 0.386) 5.318 7.469 ( 1.679 -2.981 1.595) 3.776 8.942 ( -4.604 12.647 12.191) 18.160 9.514 ( -6.551 2.090 0.538) 6.897 9.688 ( 1.337 6.353 -5.266) 8.360 10.372 ( 4.563 -12.768 4.707) 14.353 12.560 ( 3.701 -5.466 6.601) 9.336 12.769 ( 8.611 0.764 6.315) 10.706 13.637 ( -8.527 3.464 -9.011) 12.880 14.197 ( 0.509 -1.841 -3.645) 4.115 ======================= Grid point 163 (44/56) ======================= q-point: (-0.36 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.004 ( 4.751 2.028 -4.907) 7.125 1.107 ( -0.921 -1.230 1.938) 2.473 1.403 ( 2.106 0.752 -1.565) 2.729 1.484 ( -3.886 -0.742 3.283) 5.141 1.612 ( -0.261 1.414 0.634) 1.572 1.850 ( -0.291 -2.154 0.370) 2.204 3.024 ( 2.197 -0.818 1.862) 2.994 3.190 ( 4.918 -1.349 6.555) 8.305 3.524 ( -4.338 0.795 -6.874) 8.167 3.993 ( -1.578 4.947 0.659) 5.234 4.075 ( -0.593 -6.238 -1.408) 6.422 4.280 ( 5.729 0.088 1.829) 6.015 5.080 ( -1.915 2.039 -1.348) 3.106 5.217 ( -3.080 -1.610 -1.626) 3.837 5.325 ( -6.408 2.098 -4.554) 8.136 5.627 ( 6.410 -0.922 4.864) 8.100 5.783 ( 5.303 0.770 1.417) 5.542 6.292 ( -1.662 -1.072 4.721) 5.119 7.194 ( -2.043 -0.395 -1.968) 2.864 7.324 ( 2.443 -0.404 1.393) 2.841 7.380 ( 1.874 0.585 0.187) 1.972 7.445 ( 0.760 -1.171 1.278) 1.893 9.151 ( 5.049 -1.174 6.028) 7.950 9.430 ( -0.830 -1.223 -5.781) 5.967 9.831 ( -6.540 7.132 -1.564) 9.803 10.224 ( 4.955 -6.874 1.958) 8.697 12.495 ( 9.758 -0.049 1.729) 9.910 12.808 ( 3.680 -2.568 13.164) 13.908 13.656 ( -8.740 2.081 -10.611) 13.904 14.166 ( -1.407 0.618 -0.934) 1.799 ======================= Grid point 164 (45/56) ======================= q-point: (-0.27 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( 8.228 4.440 -3.112) 9.854 1.133 ( -2.287 0.934 -0.171) 2.477 1.360 ( 2.520 -1.075 -0.812) 2.857 1.549 ( -3.838 -2.688 3.371) 5.772 1.602 ( -0.833 -2.046 -0.783) 2.344 1.885 ( -1.030 2.352 1.379) 2.914 2.980 ( 4.313 -2.543 0.291) 5.016 3.138 ( 7.828 -6.017 3.792) 10.576 3.466 ( -1.317 -1.507 -6.633) 6.928 3.963 ( -0.171 -8.434 -0.727) 8.467 4.079 ( 0.501 4.225 0.040) 4.255 4.204 ( 8.636 -0.040 -0.596) 8.657 5.120 ( -1.866 1.804 0.224) 2.605 5.214 ( -4.768 -2.749 -1.020) 5.597 5.410 ( -8.225 2.538 -1.214) 8.693 5.612 ( 5.244 2.756 2.683) 6.504 5.751 ( 5.862 2.771 0.442) 6.499 6.343 ( -3.663 -4.687 4.272) 7.323 7.173 ( -1.132 -1.759 -1.972) 2.874 7.253 ( 3.797 -2.867 -0.677) 4.806 7.401 ( 2.901 3.211 0.654) 4.376 7.458 ( 0.083 1.177 1.486) 1.897 8.916 ( 14.862 -15.778 -1.647) 21.738 9.437 ( 0.854 2.402 -4.150) 4.871 9.858 ( -6.910 -9.286 0.019) 11.575 10.220 ( 5.621 9.520 1.630) 11.175 12.419 ( 8.398 3.978 0.265) 9.296 12.879 ( 1.880 -3.330 9.613) 10.346 13.651 ( -6.666 0.218 -7.136) 9.768 14.217 ( -3.994 2.985 0.251) 4.993 ======================= Grid point 165 (46/56) ======================= q-point: (-0.18 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.854 ( 10.858 5.745 -0.000) 12.284 1.159 ( 0.206 -0.575 0.000) 0.611 1.326 ( 0.068 0.630 -0.000) 0.633 1.553 ( -2.187 -4.625 0.000) 5.116 1.622 ( -4.241 -0.220 0.000) 4.247 1.894 ( 3.290 -1.222 -0.000) 3.510 2.887 ( 6.026 -3.633 -0.000) 7.037 2.979 ( 9.290 -7.554 -0.000) 11.973 3.412 ( -0.138 -2.280 0.000) 2.284 3.858 ( 0.511 -9.066 0.000) 9.080 4.085 ( 4.382 0.966 -0.000) 4.487 4.088 ( 10.479 -0.266 -0.000) 10.482 5.159 ( -2.133 1.215 0.000) 2.455 5.244 ( -6.813 -2.916 0.000) 7.411 5.517 ( -5.378 3.550 0.000) 6.444 5.635 ( 1.890 5.606 -0.000) 5.916 5.722 ( 5.963 3.604 -0.000) 6.968 6.358 ( -5.587 -5.698 0.000) 7.981 7.149 ( -1.247 -2.807 0.000) 3.071 7.188 ( 1.421 -2.624 0.000) 2.984 7.390 ( 5.899 3.250 -0.000) 6.735 7.482 ( 1.554 2.288 -0.000) 2.766 8.531 ( 17.862 -17.187 -0.000) 24.788 9.338 ( 4.287 -7.234 0.000) 8.409 9.843 ( -5.555 -8.002 0.000) 9.741 10.254 ( 9.781 9.188 -0.000) 13.420 12.423 ( 3.405 8.535 -0.000) 9.189 12.888 ( 0.755 -2.326 0.000) 2.445 13.667 ( -4.873 -1.430 0.000) 5.078 14.308 ( -4.896 3.409 0.000) 5.966 ======================= Grid point 172 (47/56) ======================= q-point: ( 0.45 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.109 ( -0.000 0.177 -4.533) 4.536 1.178 ( 0.000 2.867 1.163) 3.094 1.326 ( -0.000 -0.324 -1.416) 1.453 1.364 ( 0.000 0.094 2.691) 2.692 1.486 ( -0.000 1.142 -4.591) 4.731 2.102 ( 0.000 -5.434 9.886) 11.281 2.988 ( 0.000 0.711 6.683) 6.720 3.036 ( 0.000 4.758 7.648) 9.007 3.352 ( 0.000 2.227 -0.441) 2.270 3.722 ( 0.000 4.735 1.302) 4.911 4.252 ( 0.000 -2.957 5.578) 6.313 4.288 ( 0.000 0.547 7.889) 7.908 5.000 ( -0.000 3.035 -7.311) 7.916 5.024 ( -0.000 4.810 -5.362) 7.203 5.486 ( -0.000 -7.053 -13.804) 15.501 5.810 ( 0.000 -3.276 3.306) 4.654 5.955 ( 0.000 -3.100 6.163) 6.898 6.076 ( 0.000 6.488 -0.015) 6.488 7.114 ( 0.000 0.737 1.640) 1.799 7.156 ( 0.000 3.982 2.639) 4.777 7.591 ( -0.000 -4.384 2.406) 5.001 7.593 ( -0.000 -4.462 0.664) 4.511 8.581 ( 0.000 10.854 15.185) 18.665 9.092 ( 0.000 13.985 0.080) 13.985 9.818 ( -0.000 -4.764 1.790) 5.089 10.702 ( 0.000 -9.439 11.308) 14.730 12.738 ( -0.000 -5.764 4.634) 7.396 12.834 ( 0.000 2.154 -0.537) 2.220 13.462 ( -0.000 2.596 -6.145) 6.671 14.248 ( -0.000 -1.527 -5.038) 5.265 ======================= Grid point 173 (48/56) ======================= q-point: ( 0.55 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.052 ( 2.698 1.364 -4.242) 5.209 1.220 ( 1.376 -3.294 4.703) 5.905 1.328 ( -1.150 7.448 -2.664) 7.993 1.412 ( -2.495 0.192 2.356) 3.437 1.458 ( -1.505 1.630 -4.390) 4.919 2.073 ( 2.745 -10.195 4.103) 11.328 3.052 ( 0.474 0.212 4.250) 4.282 3.177 ( -0.810 5.300 5.942) 8.004 3.388 ( -2.139 2.731 -0.947) 3.596 3.802 ( -1.683 5.914 0.532) 6.172 4.237 ( 0.112 -6.848 1.842) 7.092 4.363 ( 2.073 0.629 5.678) 6.077 4.970 ( -1.091 3.931 -5.365) 6.740 5.063 ( -3.079 6.503 -2.879) 7.750 5.294 ( -0.738 -4.304 -9.181) 10.167 5.803 ( 2.777 -2.488 4.180) 5.601 5.935 ( 6.447 -2.799 3.068) 7.669 6.172 ( -5.231 3.747 1.187) 6.543 7.143 ( -1.649 0.179 0.707) 1.803 7.239 ( -0.506 4.929 2.590) 5.591 7.526 ( 1.568 -5.401 -0.546) 5.651 7.551 ( 1.984 -4.374 1.262) 4.966 8.875 ( -3.451 12.539 9.901) 16.345 9.306 ( -5.772 17.034 0.408) 17.991 9.731 ( 3.258 -8.413 -0.987) 9.076 10.634 ( 3.669 -15.214 5.359) 16.542 12.727 ( 6.968 -1.809 4.349) 8.411 12.882 ( -1.657 1.314 7.004) 7.316 13.419 ( -4.099 1.517 -9.880) 10.804 14.180 ( 0.329 -1.475 -3.412) 3.731 ======================= Grid point 174 (49/56) ======================= q-point: ( 0.64 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.991 ( 5.644 3.129 -2.669) 6.983 1.178 ( 3.062 -4.267 2.042) 5.635 1.398 ( 0.509 1.400 0.161) 1.498 1.470 ( -3.735 0.053 1.479) 4.018 1.508 ( -5.329 9.047 -2.227) 10.733 1.942 ( 2.393 -10.845 0.737) 11.130 3.073 ( 1.374 -0.603 1.681) 2.254 3.291 ( 0.219 2.674 5.721) 6.319 3.411 ( -1.760 1.367 -4.059) 4.631 3.900 ( -2.629 6.545 0.154) 7.055 4.153 ( 0.094 -8.734 -0.234) 8.737 4.368 ( 5.938 0.383 2.108) 6.312 4.998 ( -2.979 4.152 -1.921) 5.459 5.155 ( -5.026 4.146 -0.451) 6.531 5.205 ( -3.228 -1.810 -4.525) 5.846 5.779 ( 6.883 -2.048 4.615) 8.536 5.846 ( 6.601 -0.298 -0.969) 6.678 6.286 ( -6.552 0.734 2.127) 6.927 7.163 ( -1.769 -0.541 -0.462) 1.907 7.324 ( -0.239 4.869 1.780) 5.190 7.435 ( 3.139 -4.698 -0.809) 5.708 7.491 ( 1.709 -3.428 0.382) 3.849 9.140 ( -3.957 12.101 5.021) 13.686 9.518 ( 4.296 -9.185 -0.107) 10.141 9.599 ( -5.008 13.345 -2.267) 14.433 10.436 ( 5.213 -16.070 1.295) 16.943 12.636 ( 11.953 0.222 1.057) 12.001 13.016 ( 0.455 -3.339 13.308) 13.728 13.387 ( -9.444 3.893 -12.449) 16.103 14.143 ( -0.371 -0.340 -1.176) 1.279 ======================= Grid point 175 (50/56) ======================= q-point: (-0.27 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.943 ( 7.585 4.376 -0.000) 8.757 1.130 ( 0.930 -1.724 0.000) 1.959 1.387 ( 1.332 -0.582 -0.000) 1.454 1.525 ( -4.253 0.155 0.000) 4.256 1.618 ( -1.273 1.744 -0.000) 2.159 1.853 ( -2.069 -2.835 0.000) 3.510 3.046 ( 2.817 -1.604 -0.000) 3.242 3.306 ( 5.116 -4.774 -0.000) 6.997 3.403 ( -2.120 1.986 0.000) 2.905 4.004 ( -2.329 6.401 -0.000) 6.812 4.053 ( -0.261 -8.704 0.000) 8.708 4.298 ( 8.260 0.074 -0.000) 8.261 5.068 ( -2.331 3.777 -0.000) 4.439 5.185 ( -5.014 -3.643 0.000) 6.198 5.279 ( -7.334 3.756 0.000) 8.240 5.694 ( 8.249 -0.737 -0.000) 8.282 5.790 ( 5.657 2.228 -0.000) 6.080 6.360 ( -5.626 -2.714 0.000) 6.246 7.164 ( -1.210 -1.147 0.000) 1.668 7.336 ( 4.608 -3.873 -0.000) 6.019 7.385 ( 0.973 4.283 -0.000) 4.392 7.460 ( -0.112 -0.919 0.000) 0.926 9.242 ( 12.076 -15.569 0.000) 19.703 9.336 ( -2.621 9.858 -0.000) 10.200 9.813 ( -7.559 5.771 0.000) 9.510 10.247 ( 4.775 -6.057 0.000) 7.713 12.511 ( 12.005 1.174 -0.000) 12.063 13.017 ( 2.806 -5.626 0.000) 6.287 13.483 ( -10.405 4.217 0.000) 11.227 14.157 ( -2.121 1.485 0.000) 2.589 ======================= Grid point 184 (51/56) ======================= q-point: ( 0.55 0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.017 ( 0.000 1.817 -2.576) 3.153 1.121 ( 0.000 10.276 -2.524) 10.581 1.361 ( 0.000 -4.520 1.590) 4.792 1.409 ( -0.000 0.224 -1.305) 1.324 1.416 ( 0.000 0.005 0.676) 0.676 2.256 ( -0.000 -10.260 3.609) 10.876 3.096 ( 0.000 -0.327 2.686) 2.706 3.159 ( 0.000 4.836 2.990) 5.685 3.341 ( -0.000 2.717 -0.378) 2.743 3.742 ( 0.000 4.117 0.476) 4.145 4.335 ( 0.000 -6.590 1.937) 6.869 4.423 ( -0.000 0.793 3.779) 3.861 4.866 ( 0.000 3.114 -3.941) 5.023 4.931 ( 0.000 7.971 -2.530) 8.362 5.233 ( -0.000 -1.782 -6.624) 6.859 5.865 ( -0.000 -1.297 1.372) 1.888 6.060 ( 0.000 -2.696 2.692) 3.810 6.107 ( 0.000 1.470 1.321) 1.977 7.146 ( -0.000 -0.360 0.918) 0.986 7.205 ( -0.000 4.469 1.389) 4.680 7.593 ( 0.000 -5.487 -0.283) 5.494 7.618 ( 0.000 -3.593 0.343) 3.609 8.818 ( 0.000 9.383 5.605) 10.930 9.092 ( 0.000 14.455 -0.018) 14.455 9.841 ( 0.000 -7.164 0.445) 7.178 10.882 ( 0.000 -14.064 4.269) 14.697 12.826 ( 0.000 2.765 -0.193) 2.772 12.850 ( 0.000 3.828 4.099) 5.609 13.336 ( -0.000 -3.527 -4.167) 5.460 14.163 ( 0.000 -0.924 -2.159) 2.348 ======================= Grid point 185 (52/56) ======================= q-point: (-0.36 -0.55 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.000 ( 4.694 3.084 -0.000) 5.616 1.286 ( -6.652 12.515 -0.000) 14.173 1.288 ( 3.844 -5.241 0.000) 6.500 1.402 ( 0.096 0.195 -0.000) 0.218 1.440 ( -2.947 -0.128 0.000) 2.949 2.120 ( 2.944 -13.047 0.000) 13.375 3.101 ( 0.736 -0.524 -0.000) 0.903 3.249 ( -2.238 5.615 -0.000) 6.044 3.372 ( -0.269 2.087 -0.000) 2.104 3.808 ( -1.645 5.552 -0.000) 5.790 4.254 ( 0.133 -8.921 0.000) 8.922 4.433 ( 3.882 0.803 -0.000) 3.964 4.901 ( -2.895 4.120 -0.000) 5.035 5.029 ( -2.511 8.694 -0.000) 9.050 5.183 ( -1.772 -2.778 0.000) 3.295 5.856 ( 2.240 0.145 -0.000) 2.245 5.965 ( 9.139 -3.686 -0.000) 9.855 6.196 ( -8.144 1.480 0.000) 8.278 7.152 ( -1.245 -0.660 0.000) 1.410 7.272 ( -0.298 5.454 -0.000) 5.462 7.516 ( 1.311 -6.102 0.000) 6.241 7.562 ( 2.262 -4.143 0.000) 4.720 8.989 ( -3.165 11.891 -0.000) 12.305 9.310 ( -5.548 17.992 -0.000) 18.828 9.720 ( 4.043 -10.704 0.000) 11.443 10.693 ( 4.144 -17.889 0.000) 18.363 12.761 ( 11.197 1.987 -0.000) 11.372 13.058 ( -12.596 7.802 0.000) 14.816 13.228 ( 2.167 -6.868 0.000) 7.202 14.141 ( 0.088 -0.819 0.000) 0.823 ======================= Grid point 297 (53/56) ======================= q-point: ( 0.55 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.084 ( 0.000 -7.365 8.916) 11.565 1.111 ( 0.000 0.186 -2.573) 2.580 1.373 ( 0.000 0.605 2.475) 2.548 1.480 ( 0.000 9.973 -3.601) 10.603 1.513 ( 0.000 1.064 -5.084) 5.194 1.949 ( 0.000 -7.565 1.624) 7.737 3.011 ( 0.000 1.387 4.845) 5.039 3.171 ( 0.000 6.767 7.373) 10.008 3.403 ( 0.000 1.707 -0.514) 1.782 3.865 ( 0.000 7.793 0.229) 7.796 4.147 ( 0.000 -6.063 1.211) 6.182 4.298 ( 0.000 0.242 8.225) 8.229 5.088 ( 0.000 4.559 -6.903) 8.273 5.115 ( 0.000 1.303 -1.686) 2.131 5.342 ( 0.000 -4.292 -9.323) 10.264 5.730 ( 0.000 -3.267 5.999) 6.831 5.869 ( 0.000 -4.227 6.538) 7.786 6.238 ( 0.000 7.292 -4.604) 8.624 7.136 ( 0.000 1.217 -0.088) 1.220 7.253 ( 0.000 4.174 3.659) 5.551 7.486 ( 0.000 -4.762 2.715) 5.482 7.490 ( 0.000 -3.725 -0.656) 3.783 8.886 ( 0.000 15.650 13.290) 20.531 9.422 ( 0.000 9.266 3.287) 9.832 9.716 ( 0.000 0.202 -5.171) 5.175 10.423 ( 0.000 -14.305 5.168) 15.210 12.597 ( 0.000 -5.924 11.633) 13.055 12.905 ( 0.000 4.219 0.738) 4.283 13.512 ( 0.000 1.126 -9.269) 9.337 14.203 ( 0.000 -2.353 -4.081) 4.711 ======================= Grid point 298 (54/56) ======================= q-point: ( 0.64 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.086 ( 1.845 -2.168 3.586) 4.579 1.108 ( 0.683 -0.858 2.143) 2.407 1.410 ( -1.973 -0.141 1.725) 2.624 1.456 ( 2.022 1.476 -3.794) 4.545 1.584 ( -1.714 7.639 -0.737) 7.864 1.846 ( -0.090 -7.531 -2.073) 7.812 3.060 ( 0.887 0.508 2.692) 2.880 3.284 ( 3.298 3.370 5.142) 6.977 3.425 ( -3.740 0.338 -2.135) 4.319 3.960 ( -1.014 7.986 -0.052) 8.050 4.066 ( -0.142 -7.858 -1.168) 7.945 4.372 ( 2.178 0.104 6.030) 6.412 5.058 ( 0.655 2.200 -3.499) 4.185 5.123 ( -4.336 -0.600 -2.978) 5.294 5.235 ( -1.781 -0.447 -6.281) 6.544 5.763 ( 4.439 -0.766 7.505) 8.753 5.878 ( 2.275 -2.349 4.435) 5.510 6.255 ( -1.147 3.163 -3.768) 5.051 7.150 ( -1.370 0.486 -0.847) 1.682 7.342 ( -0.015 3.733 3.645) 5.218 7.435 ( 1.996 -2.932 -0.313) 3.561 7.455 ( 0.005 -2.672 0.265) 2.685 9.186 ( -0.177 14.038 8.916) 16.631 9.440 ( 0.576 -10.005 -0.462) 10.032 9.737 ( -1.840 9.739 -3.816) 10.621 10.295 ( 1.535 -10.293 1.645) 10.536 12.675 ( 4.305 -2.649 12.705) 13.674 12.930 ( 6.530 3.388 3.217) 8.029 13.440 ( -8.558 -0.401 -11.993) 14.739 14.150 ( -0.282 -0.994 -1.961) 2.216 ======================= Grid point 309 (55/56) ======================= q-point: ( 0.64 0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.076 ( 0.000 3.463 -0.634) 3.520 1.227 ( -0.000 -6.011 3.610) 7.012 1.411 ( -0.000 -0.128 0.716) 0.728 1.415 ( 0.000 14.091 -1.894) 14.218 1.421 ( 0.000 0.472 -2.405) 2.451 1.971 ( -0.000 -14.169 0.458) 14.176 3.090 ( -0.000 -0.161 1.943) 1.950 3.286 ( -0.000 5.793 2.726) 6.403 3.392 ( 0.000 1.023 -0.352) 1.082 3.869 ( -0.000 7.056 0.090) 7.057 4.153 ( -0.000 -9.024 -0.208) 9.027 4.441 ( -0.000 0.632 3.995) 4.045 4.959 ( -0.000 5.089 -3.800) 6.351 5.095 ( 0.000 3.269 0.308) 3.284 5.163 ( 0.000 -2.425 -5.597) 6.099 5.858 ( 0.000 0.863 4.178) 4.267 5.982 ( 0.000 -3.994 2.970) 4.977 6.157 ( 0.000 2.807 -2.468) 3.738 7.138 ( -0.000 -0.205 0.115) 0.235 7.323 ( -0.000 5.532 2.084) 5.912 7.466 ( 0.000 -4.643 -1.074) 4.766 7.519 ( 0.000 -5.045 0.566) 5.077 9.093 ( 0.000 14.528 4.892) 15.330 9.483 ( 0.000 16.006 1.930) 16.122 9.625 ( -0.000 -9.464 -2.655) 9.830 10.493 ( 0.000 -18.703 1.370) 18.753 12.898 ( -0.000 -0.618 14.001) 14.015 12.918 ( 0.000 5.473 0.317) 5.482 13.260 ( -0.000 -2.728 -12.566) 12.858 14.140 ( 0.000 -1.000 -1.463) 1.772 ======================= Grid point 310 (56/56) ======================= q-point: (-0.27 0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 2.00e-05 2.00e-05 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.096 ( 4.679 5.353 -0.000) 7.109 1.170 ( 1.963 -4.971 0.000) 5.345 1.407 ( 0.428 0.224 -0.000) 0.483 1.432 ( -3.173 -0.483 0.000) 3.210 1.575 ( -1.881 10.322 -0.000) 10.492 1.817 ( -0.891 -10.843 0.000) 10.879 3.091 ( 1.138 -0.303 -0.000) 1.178 3.363 ( -1.105 3.734 -0.000) 3.894 3.379 ( 1.538 -1.956 0.000) 2.488 3.960 ( -1.210 7.950 -0.000) 8.041 4.049 ( -0.061 -8.972 0.000) 8.972 4.446 ( 4.135 0.244 -0.000) 4.142 5.011 ( -2.102 5.525 -0.000) 5.912 5.082 ( -3.202 -5.615 0.000) 6.464 5.167 ( -2.364 2.510 -0.000) 3.448 5.897 ( 6.522 -0.408 0.000) 6.535 5.897 ( 4.947 1.223 0.000) 5.096 6.205 ( -7.136 -0.929 0.000) 7.196 7.140 ( -0.730 -0.359 0.000) 0.813 7.399 ( 0.295 5.697 -0.000) 5.704 7.411 ( 1.604 -2.618 0.000) 3.070 7.461 ( 0.296 -4.404 0.000) 4.414 9.292 ( -1.101 14.575 -0.000) 14.616 9.429 ( 4.389 -14.834 0.000) 15.470 9.694 ( -2.869 10.321 -0.000) 10.712 10.311 ( 1.249 -10.392 0.000) 10.467 12.834 ( 15.964 3.981 -0.000) 16.453 13.063 ( 1.168 -7.385 0.000) 7.476 13.194 ( -14.918 4.169 0.000) 15.489 14.128 ( -0.574 -0.097 0.000) 0.582 =================== 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 3/39930 10.0 63.900 63.900 63.900 -0.000 -0.000 0.000 3/39930 20.0 24.224 24.224 24.224 -0.000 -0.000 0.000 3/39930 30.0 12.788 12.788 12.788 -0.000 -0.000 0.000 3/39930 40.0 7.855 7.855 7.855 -0.000 -0.000 0.000 3/39930 50.0 5.377 5.377 5.377 -0.000 -0.000 0.000 3/39930 60.0 4.003 4.003 4.003 -0.000 -0.000 0.000 3/39930 70.0 3.175 3.175 3.175 -0.000 -0.000 0.000 3/39930 80.0 2.637 2.637 2.637 -0.000 -0.000 0.000 3/39930 90.0 2.266 2.266 2.266 -0.000 -0.000 0.000 3/39930 100.0 1.997 1.997 1.997 -0.000 -0.000 0.000 3/39930 110.0 1.792 1.792 1.792 -0.000 -0.000 0.000 3/39930 120.0 1.631 1.631 1.631 -0.000 -0.000 0.000 3/39930 130.0 1.501 1.501 1.501 -0.000 -0.000 0.000 3/39930 140.0 1.393 1.393 1.393 -0.000 -0.000 0.000 3/39930 150.0 1.301 1.301 1.301 -0.000 -0.000 0.000 3/39930 160.0 1.222 1.222 1.222 -0.000 -0.000 0.000 3/39930 170.0 1.153 1.153 1.153 -0.000 -0.000 0.000 3/39930 180.0 1.092 1.092 1.092 -0.000 -0.000 0.000 3/39930 190.0 1.038 1.038 1.038 -0.000 -0.000 0.000 3/39930 200.0 0.989 0.989 0.989 -0.000 -0.000 0.000 3/39930 210.0 0.945 0.945 0.945 -0.000 -0.000 0.000 3/39930 220.0 0.904 0.904 0.904 -0.000 -0.000 0.000 3/39930 230.0 0.868 0.868 0.868 -0.000 -0.000 0.000 3/39930 240.0 0.834 0.834 0.834 -0.000 -0.000 0.000 3/39930 250.0 0.802 0.802 0.802 -0.000 -0.000 0.000 3/39930 260.0 0.773 0.773 0.773 -0.000 -0.000 0.000 3/39930 270.0 0.746 0.746 0.746 -0.000 -0.000 0.000 3/39930 280.0 0.721 0.721 0.721 -0.000 -0.000 0.000 3/39930 290.0 0.698 0.698 0.698 -0.000 -0.000 0.000 3/39930 300.0 0.676 0.676 0.676 -0.000 -0.000 0.000 3/39930 310.0 0.655 0.655 0.655 -0.000 -0.000 0.000 3/39930 320.0 0.635 0.635 0.635 -0.000 -0.000 0.000 3/39930 330.0 0.617 0.617 0.617 -0.000 -0.000 0.000 3/39930 340.0 0.600 0.600 0.600 -0.000 -0.000 0.000 3/39930 350.0 0.583 0.583 0.583 -0.000 -0.000 0.000 3/39930 360.0 0.568 0.568 0.568 -0.000 -0.000 0.000 3/39930 370.0 0.553 0.553 0.553 -0.000 -0.000 0.000 3/39930 380.0 0.539 0.539 0.539 -0.000 -0.000 0.000 3/39930 390.0 0.526 0.526 0.526 -0.000 -0.000 0.000 3/39930 400.0 0.513 0.513 0.513 -0.000 -0.000 0.000 3/39930 410.0 0.501 0.501 0.501 -0.000 -0.000 0.000 3/39930 420.0 0.490 0.490 0.490 -0.000 -0.000 0.000 3/39930 430.0 0.479 0.479 0.479 -0.000 -0.000 0.000 3/39930 440.0 0.468 0.468 0.468 -0.000 -0.000 0.000 3/39930 450.0 0.458 0.458 0.458 -0.000 -0.000 0.000 3/39930 460.0 0.448 0.448 0.448 -0.000 -0.000 0.000 3/39930 470.0 0.439 0.439 0.439 -0.000 -0.000 0.000 3/39930 480.0 0.430 0.430 0.430 -0.000 -0.000 0.000 3/39930 490.0 0.422 0.422 0.422 -0.000 -0.000 0.000 3/39930 500.0 0.414 0.414 0.414 -0.000 -0.000 0.000 3/39930 510.0 0.406 0.406 0.406 -0.000 -0.000 0.000 3/39930 520.0 0.398 0.398 0.398 -0.000 -0.000 0.000 3/39930 530.0 0.391 0.391 0.391 -0.000 -0.000 0.000 3/39930 540.0 0.384 0.384 0.384 -0.000 -0.000 0.000 3/39930 550.0 0.377 0.377 0.377 -0.000 -0.000 0.000 3/39930 560.0 0.370 0.370 0.370 -0.000 -0.000 0.000 3/39930 570.0 0.364 0.364 0.364 -0.000 -0.000 0.000 3/39930 580.0 0.358 0.358 0.358 -0.000 -0.000 0.000 3/39930 590.0 0.352 0.352 0.352 -0.000 -0.000 0.000 3/39930 600.0 0.346 0.346 0.346 -0.000 -0.000 0.000 3/39930 610.0 0.340 0.340 0.340 -0.000 -0.000 0.000 3/39930 620.0 0.335 0.335 0.335 -0.000 -0.000 0.000 3/39930 630.0 0.330 0.330 0.330 -0.000 -0.000 0.000 3/39930 640.0 0.325 0.325 0.325 -0.000 -0.000 0.000 3/39930 650.0 0.320 0.320 0.320 -0.000 -0.000 0.000 3/39930 660.0 0.315 0.315 0.315 -0.000 -0.000 0.000 3/39930 670.0 0.311 0.311 0.311 -0.000 -0.000 0.000 3/39930 680.0 0.306 0.306 0.306 -0.000 -0.000 0.000 3/39930 690.0 0.302 0.302 0.302 -0.000 -0.000 0.000 3/39930 700.0 0.297 0.297 0.297 -0.000 -0.000 0.000 3/39930 710.0 0.293 0.293 0.293 -0.000 -0.000 0.000 3/39930 720.0 0.289 0.289 0.289 -0.000 -0.000 0.000 3/39930 730.0 0.285 0.285 0.285 -0.000 -0.000 0.000 3/39930 740.0 0.282 0.282 0.282 -0.000 -0.000 0.000 3/39930 750.0 0.278 0.278 0.278 -0.000 -0.000 0.000 3/39930 760.0 0.274 0.274 0.274 -0.000 -0.000 0.000 3/39930 770.0 0.271 0.271 0.271 -0.000 -0.000 0.000 3/39930 780.0 0.267 0.267 0.267 -0.000 -0.000 0.000 3/39930 790.0 0.264 0.264 0.264 -0.000 -0.000 0.000 3/39930 800.0 0.261 0.261 0.261 -0.000 -0.000 0.000 3/39930 810.0 0.258 0.258 0.258 -0.000 -0.000 0.000 3/39930 820.0 0.254 0.254 0.254 -0.000 -0.000 0.000 3/39930 830.0 0.251 0.251 0.251 -0.000 -0.000 0.000 3/39930 840.0 0.248 0.248 0.248 -0.000 -0.000 0.000 3/39930 850.0 0.246 0.246 0.246 -0.000 -0.000 0.000 3/39930 860.0 0.243 0.243 0.243 -0.000 -0.000 0.000 3/39930 870.0 0.240 0.240 0.240 -0.000 -0.000 0.000 3/39930 880.0 0.237 0.237 0.237 -0.000 -0.000 0.000 3/39930 890.0 0.235 0.235 0.235 -0.000 -0.000 0.000 3/39930 900.0 0.232 0.232 0.232 -0.000 -0.000 0.000 3/39930 910.0 0.229 0.229 0.229 -0.000 -0.000 0.000 3/39930 920.0 0.227 0.227 0.227 -0.000 -0.000 0.000 3/39930 930.0 0.225 0.225 0.225 -0.000 -0.000 0.000 3/39930 940.0 0.222 0.222 0.222 -0.000 -0.000 0.000 3/39930 950.0 0.220 0.220 0.220 -0.000 -0.000 0.000 3/39930 960.0 0.218 0.218 0.218 -0.000 -0.000 0.000 3/39930 970.0 0.215 0.215 0.215 -0.000 -0.000 0.000 3/39930 980.0 0.213 0.213 0.213 -0.000 -0.000 0.000 3/39930 990.0 0.211 0.211 0.211 -0.000 -0.000 0.000 3/39930 1000.0 0.209 0.209 0.209 -0.000 -0.000 0.000 3/39930 Thermal conductivity related properties were written into "kappa-m111111.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:52:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|