----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 21:22:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.395632690000000 4.395632690000000 b 4.395632690000000 0.000000000000000 4.395632690000000 c 4.395632690000000 4.395632690000000 0.000000000000000 Atomic positions (fractional): *1 F 0.23082868415859 0.76917131584141 0.23082868415859 18.998 2 F 0.23082868415859 0.23082868415859 0.76917131584141 18.998 3 F 0.76917131584141 0.76917131584141 0.23082868415859 18.998 4 F 0.23082868415859 0.76917131584141 0.76917131584141 18.998 5 F 0.76917131584141 0.23082868415859 0.76917131584141 18.998 6 F 0.76917131584141 0.23082868415859 0.23082868415859 18.998 *7 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 *8 Sc 0.00000000000000 0.00000000000000 0.00000000000000 44.956 *9 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 10 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.791265380000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.791265380000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.791265380000000 Atomic positions (fractional): *1 F 0.50000000000000 0.73082868415859 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.00000000000000 0.73082868415859 18.998 > 2 3 F 0.00000000000000 0.00000000000000 0.76917131584141 18.998 > 3 4 F 0.76917131584141 0.00000000000000 0.00000000000000 18.998 > 4 5 F 0.50000000000000 0.26917131584141 0.00000000000000 18.998 > 5 6 F 0.23082868415859 0.00000000000000 0.00000000000000 18.998 > 6 7 F 0.50000000000000 0.23082868415859 0.50000000000000 18.998 > 1 8 F 0.50000000000000 0.50000000000000 0.23082868415859 18.998 > 2 9 F 0.00000000000000 0.50000000000000 0.26917131584141 18.998 > 3 10 F 0.76917131584141 0.50000000000000 0.50000000000000 18.998 > 4 11 F 0.50000000000000 0.76917131584141 0.50000000000000 18.998 > 5 12 F 0.23082868415859 0.50000000000000 0.50000000000000 18.998 > 6 13 F 0.00000000000000 0.73082868415859 0.50000000000000 18.998 > 1 14 F 0.00000000000000 0.00000000000000 0.23082868415859 18.998 > 2 15 F 0.50000000000000 0.00000000000000 0.26917131584141 18.998 > 3 16 F 0.26917131584141 0.00000000000000 0.50000000000000 18.998 > 4 17 F 0.00000000000000 0.26917131584141 0.50000000000000 18.998 > 5 18 F 0.73082868415859 0.00000000000000 0.50000000000000 18.998 > 6 19 F 0.00000000000000 0.23082868415859 0.00000000000000 18.998 > 1 20 F 0.00000000000000 0.50000000000000 0.73082868415859 18.998 > 2 21 F 0.50000000000000 0.50000000000000 0.76917131584141 18.998 > 3 22 F 0.26917131584141 0.50000000000000 0.00000000000000 18.998 > 4 23 F 0.00000000000000 0.76917131584141 0.00000000000000 18.998 > 5 24 F 0.73082868415859 0.50000000000000 0.00000000000000 18.998 > 6 *25 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 7 26 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 7 27 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 7 28 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 7 *29 Sc 0.00000000000000 0.00000000000000 0.00000000000000 44.956 > 8 30 Sc 0.00000000000000 0.50000000000000 0.50000000000000 44.956 > 8 31 Sc 0.50000000000000 0.00000000000000 0.50000000000000 44.956 > 8 32 Sc 0.50000000000000 0.50000000000000 0.00000000000000 44.956 > 8 *33 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 9 34 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 10 35 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 9 36 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 10 37 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 9 38 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 10 39 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 9 40 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.791265380000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.791265380000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.791265380000000 Atomic positions (fractional): *1 F 0.50000000000000 0.73082868415859 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.00000000000000 0.73082868415859 18.998 > 2 3 F 0.00000000000000 0.00000000000000 0.76917131584141 18.998 > 3 4 F 0.76917131584141 0.00000000000000 0.00000000000000 18.998 > 4 5 F 0.50000000000000 0.26917131584141 0.00000000000000 18.998 > 5 6 F 0.23082868415859 0.00000000000000 0.00000000000000 18.998 > 6 7 F 0.50000000000000 0.23082868415859 0.50000000000000 18.998 > 1 8 F 0.50000000000000 0.50000000000000 0.23082868415859 18.998 > 2 9 F 0.00000000000000 0.50000000000000 0.26917131584141 18.998 > 3 10 F 0.76917131584141 0.50000000000000 0.50000000000000 18.998 > 4 11 F 0.50000000000000 0.76917131584141 0.50000000000000 18.998 > 5 12 F 0.23082868415859 0.50000000000000 0.50000000000000 18.998 > 6 13 F 0.00000000000000 0.73082868415859 0.50000000000000 18.998 > 1 14 F 0.00000000000000 0.00000000000000 0.23082868415859 18.998 > 2 15 F 0.50000000000000 0.00000000000000 0.26917131584141 18.998 > 3 16 F 0.26917131584141 0.00000000000000 0.50000000000000 18.998 > 4 17 F 0.00000000000000 0.26917131584141 0.50000000000000 18.998 > 5 18 F 0.73082868415859 0.00000000000000 0.50000000000000 18.998 > 6 19 F 0.00000000000000 0.23082868415859 0.00000000000000 18.998 > 1 20 F 0.00000000000000 0.50000000000000 0.73082868415859 18.998 > 2 21 F 0.50000000000000 0.50000000000000 0.76917131584141 18.998 > 3 22 F 0.26917131584141 0.50000000000000 0.00000000000000 18.998 > 4 23 F 0.00000000000000 0.76917131584141 0.00000000000000 18.998 > 5 24 F 0.73082868415859 0.50000000000000 0.00000000000000 18.998 > 6 *25 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 7 26 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 7 27 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 7 28 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 7 *29 Sc 0.00000000000000 0.00000000000000 0.00000000000000 44.956 > 8 30 Sc 0.00000000000000 0.50000000000000 0.50000000000000 44.956 > 8 31 Sc 0.50000000000000 0.00000000000000 0.50000000000000 44.956 > 8 32 Sc 0.50000000000000 0.50000000000000 0.00000000000000 44.956 > 8 *33 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 9 34 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 10 35 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 9 36 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 10 37 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 9 38 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 10 39 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 9 40 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.4081831 0.0000000 0.0000000 0.0000000 2.4081831 0.0000000 0.0000000 0.0000000 2.4081831 -------------------------- Born effective charges -------------------------- 1 F -1.0346015 0.0000000 0.0000000 0.0000000 -1.5805978 0.0000000 0.0000000 0.0000000 -1.0346015 2 F -1.0346015 0.0000000 0.0000000 0.0000000 -1.0346015 0.0000000 0.0000000 0.0000000 -1.5805978 3 F -1.0346015 0.0000000 0.0000000 0.0000000 -1.0346015 0.0000000 0.0000000 0.0000000 -1.5805978 4 F -1.5805978 0.0000000 0.0000000 0.0000000 -1.0346015 0.0000000 0.0000000 0.0000000 -1.0346015 5 F -1.0346015 0.0000000 0.0000000 0.0000000 -1.5805978 0.0000000 0.0000000 0.0000000 -1.0346015 6 F -1.5805978 0.0000000 0.0000000 0.0000000 -1.0346015 0.0000000 0.0000000 0.0000000 -1.0346015 7 Na 1.2322495 0.0000000 0.0000000 0.0000000 1.2322495 0.0000000 0.0000000 0.0000000 1.2322495 8 Sc 3.3532365 0.0000000 0.0000000 0.0000000 3.3532365 0.0000000 0.0000000 0.0000000 3.3532365 9 Cs 1.3570579 0.0000000 0.0000000 0.0000000 1.3570579 0.0000000 0.0000000 0.0000000 1.3570579 10 Cs 1.3570579 0.0000000 0.0000000 0.0000000 1.3570579 0.0000000 0.0000000 0.0000000 1.3570579 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 120/120 Permutation basis: 2352/2352 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 70 Number of blocks in projector: 70 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 56 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 14 Use standard eigh solver. Tree of FC basis block matrices: - (70, 65), data: False |-- (14, 14), data: True |-- (56, 51), data: True ----- Solver_atoms: 1 -- 40 / 40 Time (Solver_compr_matrix_reshape): 0.000 Solver_block: 80 / 80 - Time: 0.012 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.012 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (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 2026-01-07 21:22:20]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 21:22:21]------------------------- 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 4.395632690000000 4.395632690000000 b 4.395632690000000 0.000000000000000 4.395632690000000 c 4.395632690000000 4.395632690000000 0.000000000000000 Atomic positions (fractional): 1 F 0.23082868415859 0.76917131584141 0.23082868415859 18.998 2 F 0.23082868415859 0.23082868415859 0.76917131584141 18.998 3 F 0.76917131584141 0.76917131584141 0.23082868415859 18.998 4 F 0.23082868415859 0.76917131584141 0.76917131584141 18.998 5 F 0.76917131584141 0.23082868415859 0.76917131584141 18.998 6 F 0.76917131584141 0.23082868415859 0.23082868415859 18.998 7 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 8 Sc 0.00000000000000 0.00000000000000 0.00000000000000 44.956 9 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 10 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.791265380000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.791265380000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.791265380000000 Atomic positions (fractional): 1 F 0.50000000000000 0.73082868415859 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.00000000000000 0.73082868415859 18.998 > 2 3 F 0.00000000000000 0.00000000000000 0.76917131584141 18.998 > 3 4 F 0.76917131584141 0.00000000000000 0.00000000000000 18.998 > 4 5 F 0.50000000000000 0.26917131584141 0.00000000000000 18.998 > 5 6 F 0.23082868415859 0.00000000000000 0.00000000000000 18.998 > 6 7 F 0.50000000000000 0.23082868415859 0.50000000000000 18.998 > 1 8 F 0.50000000000000 0.50000000000000 0.23082868415859 18.998 > 2 9 F 0.00000000000000 0.50000000000000 0.26917131584141 18.998 > 3 10 F 0.76917131584141 0.50000000000000 0.50000000000000 18.998 > 4 11 F 0.50000000000000 0.76917131584141 0.50000000000000 18.998 > 5 12 F 0.23082868415859 0.50000000000000 0.50000000000000 18.998 > 6 13 F 0.00000000000000 0.73082868415859 0.50000000000000 18.998 > 1 14 F 0.00000000000000 0.00000000000000 0.23082868415859 18.998 > 2 15 F 0.50000000000000 0.00000000000000 0.26917131584141 18.998 > 3 16 F 0.26917131584141 0.00000000000000 0.50000000000000 18.998 > 4 17 F 0.00000000000000 0.26917131584141 0.50000000000000 18.998 > 5 18 F 0.73082868415859 0.00000000000000 0.50000000000000 18.998 > 6 19 F 0.00000000000000 0.23082868415859 0.00000000000000 18.998 > 1 20 F 0.00000000000000 0.50000000000000 0.73082868415859 18.998 > 2 21 F 0.50000000000000 0.50000000000000 0.76917131584141 18.998 > 3 22 F 0.26917131584141 0.50000000000000 0.00000000000000 18.998 > 4 23 F 0.00000000000000 0.76917131584141 0.00000000000000 18.998 > 5 24 F 0.73082868415859 0.50000000000000 0.00000000000000 18.998 > 6 25 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 25 26 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 25 27 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 25 28 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 25 29 Sc 0.00000000000000 0.00000000000000 0.00000000000000 44.956 > 29 30 Sc 0.00000000000000 0.50000000000000 0.50000000000000 44.956 > 29 31 Sc 0.50000000000000 0.00000000000000 0.50000000000000 44.956 > 29 32 Sc 0.50000000000000 0.50000000000000 0.00000000000000 44.956 > 29 33 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 33 34 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 34 35 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 33 36 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 34 37 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 33 38 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 34 39 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 33 40 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 34 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.4081831 0.0000000 0.0000000 0.0000000 2.4081831 0.0000000 0.0000000 0.0000000 2.4081831 -------------------------- Born effective charges -------------------------- 1 F -1.0346015 0.0000000 0.0000000 0.0000000 -1.5805978 0.0000000 0.0000000 0.0000000 -1.0346015 2 F -1.0346015 0.0000000 0.0000000 0.0000000 -1.0346015 0.0000000 0.0000000 0.0000000 -1.5805978 3 F -1.0346015 0.0000000 0.0000000 0.0000000 -1.0346015 0.0000000 0.0000000 0.0000000 -1.5805978 4 F -1.5805978 0.0000000 0.0000000 0.0000000 -1.0346015 0.0000000 0.0000000 0.0000000 -1.0346015 5 F -1.0346015 0.0000000 0.0000000 0.0000000 -1.5805978 0.0000000 0.0000000 0.0000000 -1.0346015 6 F -1.5805978 0.0000000 0.0000000 0.0000000 -1.0346015 0.0000000 0.0000000 0.0000000 -1.0346015 7 Na 1.2322495 0.0000000 0.0000000 0.0000000 1.2322495 0.0000000 0.0000000 0.0000000 1.2322495 8 Sc 3.3532365 0.0000000 0.0000000 0.0000000 3.3532365 0.0000000 0.0000000 0.0000000 3.3532365 9 Cs 1.3570579 0.0000000 0.0000000 0.0000000 1.3570579 0.0000000 0.0000000 0.0000000 1.3570579 10 Cs 1.3570579 0.0000000 0.0000000 0.0000000 1.3570579 0.0000000 0.0000000 0.0000000 1.3570579 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 29, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000117 (zzz) -0.00000117 (zzz) -0.00000117 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 21:22:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 21:22:23]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.395632690000000 4.395632690000000 b 4.395632690000000 0.000000000000000 4.395632690000000 c 4.395632690000000 4.395632690000000 0.000000000000000 Atomic positions (fractional): 1 F 0.23082868415859 0.76917131584141 0.23082868415859 18.998 2 F 0.23082868415859 0.23082868415859 0.76917131584141 18.998 3 F 0.76917131584141 0.76917131584141 0.23082868415859 18.998 4 F 0.23082868415859 0.76917131584141 0.76917131584141 18.998 5 F 0.76917131584141 0.23082868415859 0.76917131584141 18.998 6 F 0.76917131584141 0.23082868415859 0.23082868415859 18.998 7 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 8 Sc 0.00000000000000 0.00000000000000 0.00000000000000 44.956 9 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 10 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.791265380000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.791265380000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.791265380000000 Atomic positions (fractional): 1 F 0.50000000000000 0.73082868415859 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.00000000000000 0.73082868415859 18.998 > 2 3 F 0.00000000000000 0.00000000000000 0.76917131584141 18.998 > 3 4 F 0.76917131584141 0.00000000000000 0.00000000000000 18.998 > 4 5 F 0.50000000000000 0.26917131584141 0.00000000000000 18.998 > 5 6 F 0.23082868415859 0.00000000000000 0.00000000000000 18.998 > 6 7 F 0.50000000000000 0.23082868415859 0.50000000000000 18.998 > 1 8 F 0.50000000000000 0.50000000000000 0.23082868415859 18.998 > 2 9 F 0.00000000000000 0.50000000000000 0.26917131584141 18.998 > 3 10 F 0.76917131584141 0.50000000000000 0.50000000000000 18.998 > 4 11 F 0.50000000000000 0.76917131584141 0.50000000000000 18.998 > 5 12 F 0.23082868415859 0.50000000000000 0.50000000000000 18.998 > 6 13 F 0.00000000000000 0.73082868415859 0.50000000000000 18.998 > 1 14 F 0.00000000000000 0.00000000000000 0.23082868415859 18.998 > 2 15 F 0.50000000000000 0.00000000000000 0.26917131584141 18.998 > 3 16 F 0.26917131584141 0.00000000000000 0.50000000000000 18.998 > 4 17 F 0.00000000000000 0.26917131584141 0.50000000000000 18.998 > 5 18 F 0.73082868415859 0.00000000000000 0.50000000000000 18.998 > 6 19 F 0.00000000000000 0.23082868415859 0.00000000000000 18.998 > 1 20 F 0.00000000000000 0.50000000000000 0.73082868415859 18.998 > 2 21 F 0.50000000000000 0.50000000000000 0.76917131584141 18.998 > 3 22 F 0.26917131584141 0.50000000000000 0.00000000000000 18.998 > 4 23 F 0.00000000000000 0.76917131584141 0.00000000000000 18.998 > 5 24 F 0.73082868415859 0.50000000000000 0.00000000000000 18.998 > 6 25 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 25 26 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 25 27 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 25 28 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 25 29 Sc 0.00000000000000 0.00000000000000 0.00000000000000 44.956 > 29 30 Sc 0.00000000000000 0.50000000000000 0.50000000000000 44.956 > 29 31 Sc 0.50000000000000 0.00000000000000 0.50000000000000 44.956 > 29 32 Sc 0.50000000000000 0.50000000000000 0.00000000000000 44.956 > 29 33 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 33 34 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 34 35 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 33 36 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 34 37 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 33 38 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 34 39 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 33 40 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 34 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.4081831 0.0000000 0.0000000 0.0000000 2.4081831 0.0000000 0.0000000 0.0000000 2.4081831 -------------------------- Born effective charges -------------------------- 1 F -1.0346015 0.0000000 0.0000000 0.0000000 -1.5805978 0.0000000 0.0000000 0.0000000 -1.0346015 2 F -1.0346015 0.0000000 0.0000000 0.0000000 -1.0346015 0.0000000 0.0000000 0.0000000 -1.5805978 3 F -1.0346015 0.0000000 0.0000000 0.0000000 -1.0346015 0.0000000 0.0000000 0.0000000 -1.5805978 4 F -1.5805978 0.0000000 0.0000000 0.0000000 -1.0346015 0.0000000 0.0000000 0.0000000 -1.0346015 5 F -1.0346015 0.0000000 0.0000000 0.0000000 -1.5805978 0.0000000 0.0000000 0.0000000 -1.0346015 6 F -1.5805978 0.0000000 0.0000000 0.0000000 -1.0346015 0.0000000 0.0000000 0.0000000 -1.0346015 7 Na 1.2322495 0.0000000 0.0000000 0.0000000 1.2322495 0.0000000 0.0000000 0.0000000 1.2322495 8 Sc 3.3532365 0.0000000 0.0000000 0.0000000 3.3532365 0.0000000 0.0000000 0.0000000 3.3532365 9 Cs 1.3570579 0.0000000 0.0000000 0.0000000 1.3570579 0.0000000 0.0000000 0.0000000 1.3570579 10 Cs 1.3570579 0.0000000 0.0000000 0.0000000 1.3570579 0.0000000 0.0000000 0.0000000 1.3570579 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000117 (zzz) -0.00000117 (zzz) -0.00000117 (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 ... [ 10 10 10 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.75, Number of G-points: 307, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/47) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 47 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.222 ( 0.000 0.000 0.000) 0.000 2.222 ( 0.000 0.000 0.000) 0.000 2.222 ( 0.000 0.000 0.000) 0.000 3.027 ( 0.000 0.000 0.000) 0.000 3.027 ( 0.000 0.000 0.000) 0.000 3.027 ( 0.000 0.000 0.000) 0.000 3.052 ( 0.000 0.000 0.000) 0.000 3.052 ( 0.000 0.000 0.000) 0.000 3.052 ( 0.000 0.000 0.000) 0.000 4.581 ( 0.000 0.000 0.000) 0.000 4.581 ( 0.000 0.000 0.000) 0.000 4.581 ( 0.000 0.000 0.000) 0.000 5.279 ( 0.000 0.000 0.000) 0.000 5.279 ( 0.000 0.000 0.000) 0.000 5.279 ( 0.000 0.000 0.000) 0.000 6.737 ( 0.000 0.000 0.000) 0.000 6.737 ( 0.000 0.000 0.000) 0.000 6.737 ( 0.000 0.000 0.000) 0.000 7.168 ( 0.000 0.000 0.000) 0.000 7.168 ( 0.000 0.000 0.000) 0.000 7.168 ( 0.000 0.000 0.000) 0.000 10.710 ( 0.000 0.000 0.000) 0.000 10.710 ( 0.000 0.000 0.000) 0.000 13.110 ( 0.000 0.000 0.000) 0.000 13.110 ( 0.000 0.000 0.000) 0.000 13.110 ( 0.000 0.000 0.000) 0.000 14.408 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/47) ======================= q-point: ( 0.10 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.457 ( -13.065 13.065 13.065) 22.629 0.457 ( -13.065 13.065 13.065) 22.629 0.745 ( -21.141 21.141 21.141) 36.618 2.202 ( 1.135 -1.135 -1.135) 1.966 2.210 ( 0.746 -0.746 -0.746) 1.293 2.210 ( 0.746 -0.746 -0.746) 1.293 3.068 ( -2.333 2.333 2.333) 4.042 3.069 ( -2.150 2.150 2.150) 3.724 3.069 ( -2.150 2.150 2.150) 3.724 3.093 ( -2.568 2.568 2.568) 4.448 3.093 ( -2.568 2.568 2.568) 4.448 3.532 ( 0.259 -0.259 -0.259) 0.449 4.572 ( 0.536 -0.536 -0.536) 0.929 4.611 ( -1.712 1.712 1.712) 2.965 4.611 ( -1.712 1.712 1.712) 2.965 5.274 ( 0.351 -0.351 -0.351) 0.609 5.274 ( 0.351 -0.351 -0.351) 0.609 6.225 ( 6.870 -6.870 -6.870) 11.900 6.731 ( 0.342 -0.342 -0.342) 0.593 6.731 ( 0.342 -0.342 -0.342) 0.593 6.894 ( -7.285 7.285 7.285) 12.618 7.145 ( 1.281 -1.281 -1.281) 2.219 7.145 ( 1.281 -1.281 -1.281) 2.219 7.900 ( -1.079 1.079 1.079) 1.868 10.729 ( -1.062 1.062 1.062) 1.840 10.729 ( -1.062 1.062 1.062) 1.840 13.095 ( 0.844 -0.844 -0.844) 1.462 13.095 ( 0.844 -0.844 -0.844) 1.462 14.392 ( 0.896 -0.896 -0.896) 1.551 15.312 ( 1.308 -1.308 -1.308) 2.265 ======================= Grid point 2 (3/47) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.881 ( -11.621 11.621 11.621) 20.128 0.881 ( -11.621 11.621 11.621) 20.128 1.414 ( -17.562 17.562 17.562) 30.418 2.154 ( 1.506 -1.506 -1.506) 2.608 2.171 ( 1.483 -1.483 -1.483) 2.568 2.171 ( 1.483 -1.483 -1.483) 2.568 3.163 ( -3.353 3.353 3.353) 5.808 3.163 ( -3.353 3.353 3.353) 5.808 3.177 ( -3.871 3.871 3.871) 6.704 3.219 ( -4.463 4.463 4.463) 7.729 3.219 ( -4.463 4.463 4.463) 7.729 3.536 ( -0.884 0.884 0.884) 1.531 4.545 ( 1.030 -1.030 -1.030) 1.784 4.688 ( -2.607 2.607 2.607) 4.515 4.688 ( -2.607 2.607 2.607) 4.515 5.255 ( 0.779 -0.779 -0.779) 1.349 5.255 ( 0.779 -0.779 -0.779) 1.349 5.959 ( 8.551 -8.551 -8.551) 14.811 6.713 ( 0.691 -0.691 -0.691) 1.196 6.713 ( 0.691 -0.691 -0.691) 1.196 7.089 ( 1.857 -1.857 -1.857) 3.217 7.089 ( 1.857 -1.857 -1.857) 3.217 7.171 ( -8.573 8.573 8.573) 14.849 7.947 ( -1.497 1.497 1.497) 2.593 10.777 ( -1.670 1.670 1.670) 2.893 10.777 ( -1.670 1.670 1.670) 2.893 13.056 ( 1.379 -1.379 -1.379) 2.388 13.056 ( 1.379 -1.379 -1.379) 2.388 14.351 ( 1.467 -1.467 -1.467) 2.542 15.250 ( 2.199 -2.199 -2.199) 3.809 ======================= Grid point 3 (4/47) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.240 ( -9.316 9.316 9.316) 16.136 1.240 ( -9.316 9.316 9.316) 16.136 1.902 ( -10.446 10.446 10.446) 18.093 2.109 ( 2.162 -2.162 -2.162) 3.746 2.109 ( 2.162 -2.162 -2.162) 3.746 2.112 ( 0.750 -0.750 -0.750) 1.299 3.292 ( -4.043 4.043 4.043) 7.003 3.292 ( -4.043 4.043 4.043) 7.003 3.317 ( -4.073 4.073 4.073) 7.055 3.372 ( -4.161 4.161 4.161) 7.208 3.372 ( -4.161 4.161 4.161) 7.208 3.623 ( -4.599 4.599 4.599) 7.965 4.504 ( 1.309 -1.309 -1.309) 2.266 4.777 ( -2.428 2.428 2.428) 4.205 4.777 ( -2.428 2.428 2.428) 4.205 5.219 ( 1.303 -1.303 -1.303) 2.257 5.219 ( 1.303 -1.303 -1.303) 2.257 5.649 ( 9.509 -9.509 -9.509) 16.469 6.690 ( 0.558 -0.558 -0.558) 0.967 6.690 ( 0.558 -0.558 -0.558) 0.967 7.026 ( 1.773 -1.773 -1.773) 3.070 7.026 ( 1.773 -1.773 -1.773) 3.070 7.462 ( -8.229 8.229 8.229) 14.253 7.989 ( -0.782 0.782 0.782) 1.355 10.835 ( -1.617 1.617 1.617) 2.800 10.835 ( -1.617 1.617 1.617) 2.800 13.007 ( 1.395 -1.395 -1.395) 2.416 13.007 ( 1.395 -1.395 -1.395) 2.416 14.298 ( 1.490 -1.490 -1.490) 2.582 15.171 ( 2.311 -2.311 -2.311) 4.003 ======================= Grid point 4 (5/47) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.506 ( -6.052 6.052 6.052) 10.483 1.506 ( -6.052 6.052 6.052) 10.483 2.028 ( 2.386 -2.386 -2.386) 4.132 2.028 ( 2.386 -2.386 -2.386) 4.132 2.096 ( -0.885 0.885 0.885) 1.533 2.132 ( -2.415 2.415 2.415) 4.183 3.423 ( -3.342 3.342 3.342) 5.789 3.423 ( -3.342 3.342 3.342) 5.789 3.437 ( -2.692 2.692 2.692) 4.663 3.482 ( -2.037 2.037 2.037) 3.528 3.482 ( -2.037 2.037 2.037) 3.528 3.838 ( -6.979 6.979 6.979) 12.088 4.462 ( 1.019 -1.019 -1.019) 1.765 4.846 ( -1.526 1.526 1.526) 2.643 4.846 ( -1.526 1.526 1.526) 2.643 5.171 ( 1.359 -1.359 -1.359) 2.353 5.171 ( 1.359 -1.359 -1.359) 2.353 5.335 ( 8.188 -8.188 -8.188) 14.181 6.681 ( -0.003 0.003 0.003) 0.006 6.681 ( -0.003 0.003 0.003) 0.006 6.972 ( 1.252 -1.252 -1.252) 2.169 6.972 ( 1.252 -1.252 -1.252) 2.169 7.716 ( -6.470 6.470 6.470) 11.207 7.986 ( 1.112 -1.112 -1.112) 1.926 10.881 ( -0.975 0.975 0.975) 1.689 10.881 ( -0.975 0.975 0.975) 1.689 12.967 ( 0.870 -0.870 -0.870) 1.507 12.967 ( 0.870 -0.870 -0.870) 1.507 14.256 ( 0.932 -0.932 -0.932) 1.615 15.103 ( 1.489 -1.489 -1.489) 2.579 ======================= Grid point 5 (6/47) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.621 ( -0.000 0.000 0.000) 0.000 1.621 ( -0.000 0.000 0.000) 0.000 1.976 ( -0.000 0.000 0.000) 0.000 1.976 ( -0.000 0.000 0.000) 0.000 2.111 ( -0.000 0.000 0.000) 0.000 2.166 ( -0.000 0.000 0.000) 0.000 3.485 ( -0.000 0.000 0.000) 0.000 3.500 ( 0.000 -0.000 -0.000) 0.000 3.500 ( 0.000 -0.000 -0.000) 0.000 3.501 ( -0.000 0.000 0.000) 0.000 3.501 ( -0.000 0.000 0.000) 0.000 3.986 ( -0.000 0.000 0.000) 0.000 4.443 ( -0.000 0.000 0.000) 0.000 4.874 ( -0.000 0.000 0.000) 0.000 4.874 ( -0.000 0.000 0.000) 0.000 5.144 ( -0.000 0.000 0.000) 0.000 5.144 ( -0.000 0.000 0.000) 0.000 5.172 ( -0.000 0.000 0.000) 0.000 6.683 ( -0.000 0.000 0.000) 0.000 6.683 ( -0.000 0.000 0.000) 0.000 6.949 ( -0.000 0.000 0.000) 0.000 6.949 ( -0.000 0.000 0.000) 0.000 7.873 ( 0.000 -0.000 -0.000) 0.000 7.924 ( -0.000 0.000 0.000) 0.000 10.898 ( -0.000 0.000 0.000) 0.000 10.898 ( -0.000 0.000 0.000) 0.000 12.951 ( -0.000 0.000 0.000) 0.000 12.951 ( -0.000 0.000 0.000) 0.000 14.239 ( -0.000 0.000 0.000) 0.000 15.077 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 12 (7/47) ======================= q-point: ( 0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.512 ( 0.000 -0.000 22.001) 22.001 0.512 ( 0.000 -0.000 22.001) 22.001 0.868 ( 0.000 -0.000 36.117) 36.117 2.193 ( -0.000 0.000 -2.526) 2.526 2.203 ( -0.000 0.000 -1.644) 1.644 2.203 ( -0.000 0.000 -1.644) 1.644 3.044 ( 0.000 -0.000 1.410) 1.410 3.051 ( 0.000 -0.000 0.214) 0.214 3.051 ( 0.000 -0.000 0.214) 0.214 3.116 ( 0.000 -0.000 7.208) 7.208 3.116 ( 0.000 -0.000 7.208) 7.208 3.635 ( 0.000 -0.000 8.087) 8.087 4.599 ( 0.000 -0.000 1.467) 1.467 4.599 ( 0.000 -0.000 1.467) 1.467 4.613 ( 0.000 -0.000 2.729) 2.729 5.260 ( -0.000 0.000 -1.525) 1.525 5.260 ( -0.000 0.000 -1.525) 1.525 6.211 ( -0.000 0.000 -14.024) 14.024 6.708 ( -0.000 0.000 -2.460) 2.460 6.708 ( -0.000 0.000 -2.460) 2.460 6.829 ( 0.000 -0.000 7.767) 7.767 7.184 ( 0.000 -0.000 1.340) 1.340 7.184 ( 0.000 -0.000 1.340) 1.340 7.915 ( 0.000 -0.000 2.953) 2.953 10.708 ( -0.000 0.000 -0.115) 0.115 10.788 ( 0.000 -0.000 6.933) 6.933 13.111 ( 0.000 -0.000 0.066) 0.066 13.111 ( 0.000 -0.000 0.066) 0.066 14.387 ( -0.000 0.000 -1.770) 1.770 15.259 ( -0.000 0.000 -6.625) 6.625 ======================= Grid point 13 (8/47) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.837 ( -6.534 6.534 18.434) 20.621 0.844 ( -6.763 6.763 18.351) 20.694 1.367 ( -8.939 8.939 28.382) 31.070 2.144 ( 0.906 -0.906 -3.572) 3.795 2.172 ( 0.722 -0.722 -2.390) 2.599 2.183 ( 0.177 -0.177 -1.843) 1.860 3.073 ( -2.317 2.317 -0.001) 3.276 3.111 ( -4.464 4.464 -0.086) 6.314 3.115 ( -3.764 3.764 2.081) 5.715 3.231 ( -1.519 1.519 9.369) 9.612 3.232 ( -1.637 1.637 9.150) 9.439 3.678 ( 4.569 -4.569 11.136) 12.875 4.579 ( 2.016 -2.016 0.976) 3.013 4.639 ( -1.841 1.841 1.476) 2.993 4.693 ( -2.342 2.342 4.235) 5.376 5.239 ( 0.237 -0.237 -1.735) 1.767 5.253 ( -0.564 0.564 -1.533) 1.728 5.957 ( 4.406 -4.406 -16.978) 18.085 6.677 ( -0.193 0.193 -3.408) 3.419 6.769 ( -4.516 4.516 -4.141) 7.611 6.907 ( 0.315 -0.315 4.616) 4.637 7.176 ( 2.179 -2.179 1.748) 3.542 7.213 ( -1.405 1.405 6.025) 6.345 7.957 ( -0.238 0.238 3.736) 3.751 10.726 ( -1.603 1.603 -0.183) 2.274 10.864 ( 1.577 -1.577 9.650) 9.904 13.084 ( 2.024 -2.024 0.503) 2.906 13.097 ( 1.283 -1.283 0.106) 1.817 14.354 ( 0.747 -0.747 -2.317) 2.547 15.185 ( -1.243 1.243 -9.532) 9.693 ======================= Grid point 14 (9/47) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.185 ( -7.183 7.183 14.240) 17.492 1.189 ( -6.774 6.774 14.249) 17.170 1.839 ( -8.228 8.228 17.549) 21.057 2.080 ( 0.782 -0.782 -4.151) 4.296 2.117 ( 1.431 -1.431 -3.031) 3.645 2.157 ( 0.737 -0.737 -0.527) 1.168 3.151 ( -4.846 4.846 -0.694) 6.888 3.240 ( -6.509 6.509 0.928) 9.251 3.251 ( -5.274 5.274 2.979) 8.031 3.376 ( -1.733 1.733 8.398) 8.749 3.380 ( -1.834 1.834 9.142) 9.502 3.718 ( 3.195 -3.195 12.235) 13.043 4.537 ( 2.169 -2.169 0.281) 3.081 4.706 ( -2.806 2.806 0.573) 4.010 4.796 ( -1.948 1.948 4.595) 5.357 5.209 ( 0.684 -0.684 -1.651) 1.913 5.237 ( 0.625 -0.625 -1.659) 1.880 5.661 ( 4.460 -4.460 -16.649) 17.804 6.645 ( -0.645 0.645 -3.555) 3.670 6.784 ( 0.917 -0.917 0.141) 1.304 6.899 ( -0.465 0.465 -3.966) 4.020 7.130 ( 3.530 -3.530 1.780) 5.300 7.407 ( -6.173 6.173 9.653) 13.015 8.002 ( 0.029 -0.029 3.181) 3.182 10.772 ( -2.560 2.560 -0.281) 3.631 10.932 ( 2.510 -2.510 10.140) 10.743 13.046 ( 2.367 -2.367 1.968) 3.884 13.058 ( 2.109 -2.109 0.166) 2.987 14.306 ( 1.060 -1.060 -2.347) 2.785 15.097 ( -1.526 1.526 -11.186) 11.392 ======================= Grid point 15 (10/47) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.464 ( -5.115 5.115 10.022) 12.360 1.470 ( -5.404 5.404 9.960) 12.554 2.013 ( 0.824 -0.824 -4.564) 4.710 2.041 ( 1.906 -1.906 -3.273) 4.240 2.091 ( -2.398 2.398 4.653) 5.758 2.160 ( 0.183 -0.183 4.105) 4.113 3.269 ( -6.175 6.175 -1.239) 8.821 3.403 ( -4.411 4.411 3.366) 7.088 3.422 ( -6.242 6.242 4.137) 9.748 3.479 ( -0.311 0.311 4.631) 4.651 3.502 ( -0.801 0.801 6.426) 6.525 3.818 ( -1.171 1.171 9.053) 9.203 4.493 ( 1.918 -1.918 0.387) 2.741 4.769 ( -2.838 2.838 -1.396) 4.250 4.871 ( -0.600 0.600 2.936) 3.056 5.173 ( 1.042 -1.042 -0.846) 1.699 5.179 ( 1.278 -1.278 -4.592) 4.935 5.399 ( 5.009 -5.009 -8.794) 11.292 6.632 ( -1.478 1.478 -2.656) 3.380 6.747 ( 2.525 -2.525 1.115) 3.740 6.877 ( -2.228 2.228 -4.758) 5.707 7.061 ( 3.879 -3.879 1.233) 5.623 7.658 ( -6.211 6.211 8.260) 12.058 8.015 ( 1.387 -1.387 1.392) 2.405 10.829 ( -2.585 2.585 -0.348) 3.672 10.974 ( 3.313 -3.313 8.668) 9.853 13.010 ( 2.180 -2.180 0.232) 3.091 13.027 ( 2.631 -2.631 4.697) 5.993 14.259 ( 0.784 -0.784 -1.836) 2.144 15.011 ( -2.613 2.613 -11.648) 12.221 ======================= Grid point 16 (11/47) ======================= q-point: ( 0.50 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.632 ( -0.995 0.995 3.901) 4.147 1.634 ( -1.440 1.440 5.128) 5.517 1.945 ( 0.217 -0.217 -3.982) 3.994 1.976 ( 0.612 -0.612 -1.346) 1.600 2.145 ( -0.137 0.137 2.873) 2.879 2.184 ( 1.315 -1.315 1.731) 2.540 3.387 ( -5.247 5.247 -1.635) 7.598 3.481 ( 1.683 -1.683 -1.614) 2.876 3.502 ( -0.643 0.643 2.561) 2.718 3.554 ( 0.574 -0.574 2.617) 2.740 3.566 ( -0.694 0.694 5.514) 5.601 3.938 ( -3.073 3.073 0.116) 4.347 4.466 ( 1.198 -1.198 1.370) 2.179 4.794 ( -2.732 2.732 -4.451) 5.894 4.884 ( 0.813 -0.813 -0.315) 1.192 5.111 ( -0.952 0.952 -4.327) 4.532 5.154 ( 0.510 -0.510 1.123) 1.335 5.262 ( 4.243 -4.243 3.258) 6.828 6.650 ( -1.944 1.944 -1.376) 3.075 6.705 ( 1.453 -1.453 -0.383) 2.090 6.895 ( -2.738 2.738 -2.093) 4.402 6.989 ( 3.035 -3.035 0.387) 4.310 7.855 ( -3.820 3.820 5.313) 7.577 7.962 ( 3.357 -3.357 -0.834) 4.820 10.875 ( -1.718 1.718 -0.301) 2.448 10.976 ( 3.833 -3.833 5.951) 8.050 12.970 ( 1.449 -1.449 0.249) 2.064 13.033 ( 2.955 -2.955 7.515) 8.598 14.234 ( 0.009 -0.009 -0.943) 0.943 14.963 ( -4.446 4.446 -10.648) 12.366 ======================= Grid point 17 (12/47) ======================= q-point: (-0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.581 ( 5.201 -5.201 -2.850) 7.888 1.606 ( 5.591 -5.591 -1.236) 8.003 1.951 ( -3.160 3.160 -1.322) 4.660 2.006 ( -2.176 2.176 2.045) 3.695 2.137 ( 2.293 -2.293 0.552) 3.289 2.181 ( 1.327 -1.327 1.970) 2.721 3.374 ( 2.690 -2.690 -7.510) 8.419 3.452 ( -1.802 1.802 -1.824) 3.134 3.475 ( 3.185 -3.185 -1.043) 4.624 3.543 ( 2.915 -2.915 1.559) 4.407 3.572 ( 3.986 -3.986 2.582) 6.200 3.895 ( 3.548 -3.548 -5.717) 7.606 4.471 ( 0.178 -0.178 2.188) 2.203 4.830 ( -3.270 3.270 -2.125) 5.089 4.837 ( 1.537 -1.537 -2.672) 3.444 5.120 ( -2.217 2.217 -1.932) 3.682 5.178 ( -0.666 0.666 2.379) 2.559 5.293 ( -1.874 1.874 7.681) 8.125 6.680 ( 0.385 -0.385 0.156) 0.567 6.680 ( -1.332 1.332 -0.200) 1.894 6.943 ( 0.801 -0.801 -0.462) 1.223 6.947 ( -2.948 2.948 -0.685) 4.225 7.808 ( 6.423 -6.423 -3.241) 9.644 7.980 ( -1.521 1.521 2.664) 3.424 10.896 ( -0.240 0.240 -0.146) 0.370 10.938 ( 3.914 -3.914 3.005) 6.298 12.954 ( 0.159 -0.159 0.183) 0.289 13.059 ( 3.011 -3.011 8.819) 9.793 14.239 ( -0.944 0.944 -0.006) 1.335 14.976 ( -6.124 6.124 -8.269) 11.974 ======================= Grid point 18 (13/47) ======================= q-point: (-0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.371 ( 8.985 -8.985 -4.801) 13.583 1.392 ( 9.989 -9.989 -4.029) 14.690 2.018 ( -2.119 2.119 -1.512) 3.357 2.036 ( 5.787 -5.787 -3.304) 8.826 2.084 ( -2.360 2.360 1.856) 3.819 2.159 ( 1.576 -1.576 2.565) 3.398 3.217 ( 2.016 -2.016 -9.149) 9.583 3.360 ( 4.479 -4.479 -2.809) 6.928 3.422 ( 2.696 -2.696 -1.713) 4.180 3.455 ( 5.597 -5.597 0.840) 7.960 3.461 ( 6.182 -6.182 -0.855) 8.785 3.727 ( 5.806 -5.806 -1.848) 8.417 4.503 ( -0.645 0.645 2.204) 2.386 4.762 ( 1.784 -1.784 -3.512) 4.324 4.842 ( 1.429 -1.429 -0.166) 2.027 5.158 ( -2.634 2.634 -1.350) 3.963 5.226 ( -1.038 1.038 2.138) 2.593 5.499 ( -8.927 8.927 5.057) 13.600 6.697 ( -0.193 0.193 3.336) 3.347 6.706 ( -0.674 0.674 0.914) 1.321 6.945 ( -1.696 1.696 -1.172) 2.670 6.999 ( -2.730 2.730 -2.152) 4.420 7.590 ( 8.658 -8.658 -3.897) 12.850 8.008 ( 0.632 -0.632 0.737) 1.159 10.873 ( 3.540 -3.540 0.789) 5.068 10.882 ( 1.355 -1.355 0.007) 1.916 12.968 ( -1.199 1.199 0.076) 1.697 13.092 ( 2.534 -2.534 7.809) 8.593 14.273 ( -1.682 1.682 0.582) 2.449 15.047 ( -6.687 6.687 -5.255) 10.819 ======================= Grid point 19 (14/47) ======================= q-point: (-0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.076 ( 12.230 -12.230 -4.141) 17.784 1.077 ( 13.155 -13.155 -4.343) 19.105 1.693 ( 16.918 -16.918 -5.923) 24.647 2.092 ( -3.341 3.341 -0.462) 4.748 2.149 ( -1.912 1.912 0.917) 2.856 2.173 ( -0.357 0.357 1.546) 1.626 3.097 ( 0.827 -0.827 -5.868) 5.984 3.224 ( 4.540 -4.540 -2.342) 6.834 3.296 ( 6.383 -6.383 -1.864) 9.217 3.303 ( 6.017 -6.017 -0.240) 8.513 3.326 ( 5.864 -5.864 -0.489) 8.307 3.621 ( 3.696 -3.696 1.804) 5.529 4.544 ( -0.844 0.844 1.789) 2.151 4.681 ( 1.890 -1.890 -3.090) 4.085 4.774 ( 4.003 -4.003 -0.069) 5.661 5.201 ( -2.293 2.293 -1.128) 3.434 5.264 ( -0.544 0.544 1.143) 1.378 5.777 ( -11.330 11.330 2.115) 16.161 6.731 ( -0.364 0.364 1.083) 1.199 6.758 ( 0.374 -0.374 7.243) 7.263 6.990 ( -3.363 3.363 -1.009) 4.862 6.996 ( -1.189 1.189 -8.145) 8.317 7.360 ( 8.282 -8.282 -0.411) 11.720 7.980 ( 1.891 -1.891 -0.124) 2.677 10.802 ( 2.784 -2.784 -0.161) 3.941 10.838 ( 2.455 -2.455 0.053) 3.473 13.007 ( -2.061 2.061 0.006) 2.915 13.117 ( 1.635 -1.635 4.653) 5.196 14.323 ( -1.931 1.931 0.576) 2.790 15.149 ( -5.831 5.831 -2.417) 8.593 ======================= Grid point 20 (15/47) ======================= q-point: (-0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.719 ( 15.216 -15.216 0.000) 21.518 0.737 ( 14.901 -14.901 0.000) 21.073 1.183 ( 23.366 -23.366 0.000) 33.044 2.159 ( -2.635 2.635 0.000) 3.726 2.191 ( -1.341 1.341 0.000) 1.897 2.197 ( -0.851 0.851 0.000) 1.204 3.050 ( 0.282 -0.282 0.000) 0.398 3.115 ( 3.613 -3.613 0.000) 5.110 3.151 ( 4.990 -4.990 0.000) 7.057 3.169 ( 5.407 -5.407 0.000) 7.647 3.188 ( 5.533 -5.533 0.000) 7.825 3.576 ( 1.816 -1.816 0.000) 2.568 4.573 ( -0.523 0.523 0.000) 0.739 4.619 ( 1.590 -1.590 0.000) 2.248 4.679 ( 3.888 -3.888 0.000) 5.499 5.239 ( -1.682 1.682 0.000) 2.379 5.278 ( -0.136 0.136 0.000) 0.192 6.047 ( -10.953 10.953 0.000) 15.489 6.741 ( 0.034 -0.034 0.000) 0.048 6.818 ( 1.819 -1.819 0.000) 2.572 6.872 ( 2.854 -2.854 0.000) 4.036 7.068 ( -3.709 3.709 0.000) 5.246 7.230 ( 3.847 -3.847 0.000) 5.440 7.932 ( 1.978 -1.978 0.000) 2.798 10.748 ( 1.778 -1.778 0.000) 2.514 10.779 ( 2.577 -2.577 0.000) 3.645 13.055 ( -2.081 2.081 0.000) 2.943 13.118 ( 0.651 -0.651 0.000) 0.921 14.368 ( -1.625 1.625 0.000) 2.298 15.248 ( -3.932 3.932 0.000) 5.561 ======================= Grid point 23 (16/47) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.989 ( 0.000 -0.000 19.657) 19.657 0.989 ( 0.000 -0.000 19.657) 19.657 1.610 ( 0.000 -0.000 28.696) 28.696 2.112 ( -0.000 0.000 -4.395) 4.395 2.150 ( -0.000 0.000 -2.987) 2.987 2.150 ( -0.000 0.000 -2.987) 2.987 3.055 ( 0.000 -0.000 0.150) 0.150 3.055 ( 0.000 -0.000 0.150) 0.150 3.087 ( 0.000 -0.000 2.249) 2.249 3.336 ( 0.000 -0.000 11.414) 11.414 3.336 ( 0.000 -0.000 11.414) 11.414 3.868 ( 0.000 -0.000 11.247) 11.247 4.635 ( 0.000 -0.000 1.325) 1.325 4.635 ( 0.000 -0.000 1.325) 1.325 4.696 ( 0.000 -0.000 4.327) 4.327 5.227 ( -0.000 0.000 -0.838) 0.838 5.227 ( -0.000 0.000 -0.838) 0.838 5.769 ( -0.000 0.000 -23.755) 23.755 6.629 ( -0.000 0.000 -4.339) 4.339 6.629 ( -0.000 0.000 -4.339) 4.339 7.065 ( 0.000 -0.000 12.271) 12.271 7.221 ( 0.000 -0.000 1.737) 1.737 7.221 ( 0.000 -0.000 1.737) 1.737 8.007 ( 0.000 -0.000 4.846) 4.846 10.705 ( -0.000 0.000 -0.187) 0.187 11.027 ( 0.000 -0.000 14.044) 14.044 13.113 ( 0.000 -0.000 0.137) 0.137 13.113 ( 0.000 -0.000 0.137) 0.137 14.333 ( -0.000 0.000 -2.826) 2.826 15.034 ( -0.000 0.000 -13.085) 13.085 ======================= Grid point 24 (17/47) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.242 ( -3.351 3.351 16.630) 17.292 1.248 ( -3.640 3.640 16.615) 17.394 1.940 ( -2.440 2.440 20.850) 21.134 2.048 ( 0.737 -0.737 -4.564) 4.682 2.105 ( 0.743 -0.743 -3.444) 3.600 2.132 ( -1.280 1.280 -1.973) 2.678 3.070 ( -1.723 1.723 -0.198) 2.445 3.109 ( -4.506 4.506 0.179) 6.374 3.170 ( -4.276 4.276 2.582) 6.575 3.470 ( -0.103 0.103 10.980) 10.981 3.474 ( -0.397 0.397 11.210) 11.225 3.943 ( 3.698 -3.698 10.518) 11.746 4.603 ( 2.703 -2.703 0.824) 3.911 4.663 ( -1.472 1.472 0.204) 2.092 4.789 ( -2.650 2.650 3.822) 5.353 5.218 ( 0.663 -0.663 0.396) 1.018 5.224 ( 0.269 -0.269 -1.323) 1.376 5.487 ( 0.044 -0.044 -21.895) 21.895 6.583 ( -0.575 0.575 -4.629) 4.700 6.627 ( -4.007 4.007 -6.409) 8.555 7.066 ( 7.077 -7.077 6.370) 11.864 7.215 ( 2.131 -2.131 1.551) 3.390 7.370 ( -6.215 6.215 8.119) 11.965 8.057 ( 0.564 -0.564 4.712) 4.779 10.721 ( -1.543 1.543 -0.240) 2.195 11.160 ( 3.613 -3.613 16.087) 16.879 13.100 ( 1.262 -1.262 0.184) 1.794 13.110 ( 0.583 -0.583 1.755) 1.938 14.294 ( 0.514 -0.514 -2.842) 2.933 14.891 ( -1.868 1.868 -16.054) 16.270 ======================= Grid point 25 (18/47) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.492 ( -3.698 3.698 12.243) 13.313 1.499 ( -3.382 3.382 12.476) 13.361 1.980 ( 0.681 -0.681 -4.357) 4.462 2.039 ( 1.373 -1.373 -3.603) 4.093 2.094 ( -1.220 1.220 1.254) 2.133 2.218 ( -0.659 0.659 9.321) 9.368 3.134 ( -4.322 4.322 -0.797) 6.163 3.270 ( -8.576 8.576 1.990) 12.290 3.319 ( -5.697 5.697 2.907) 8.566 3.564 ( 1.557 -1.557 7.222) 7.550 3.589 ( 0.588 -0.588 8.535) 8.576 3.957 ( 3.698 -3.698 6.973) 8.717 4.552 ( 2.420 -2.420 0.846) 3.525 4.695 ( -1.919 1.919 -2.005) 3.374 4.873 ( -1.551 1.551 1.826) 2.854 5.116 ( 1.194 -1.194 -11.994) 12.113 5.206 ( 1.364 -1.364 1.734) 2.593 5.364 ( -1.158 1.158 -3.527) 3.889 6.558 ( -1.652 1.652 -3.854) 4.507 6.644 ( -4.276 4.276 -7.286) 9.468 6.965 ( 6.466 -6.466 4.140) 10.037 7.163 ( 3.664 -3.664 1.080) 5.293 7.613 ( -6.191 6.191 8.408) 12.139 8.079 ( 1.711 -1.711 3.335) 4.121 10.765 ( -2.489 2.489 -0.334) 3.536 11.221 ( 6.407 -6.407 14.471) 17.074 13.063 ( 2.076 -2.076 0.262) 2.947 13.143 ( 0.673 -0.673 6.682) 6.750 14.250 ( 0.563 -0.563 -2.386) 2.515 14.756 ( -3.688 3.688 -18.394) 19.119 ======================= Grid point 26 (19/47) ======================= q-point: ( 0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.666 ( -1.334 1.334 6.810) 7.066 1.674 ( -1.575 1.575 7.884) 8.192 1.914 ( 0.923 -0.923 -3.857) 4.072 1.972 ( 0.911 -0.911 -2.481) 2.795 2.143 ( -2.146 2.146 1.317) 3.308 2.266 ( 2.842 -2.842 4.031) 5.693 3.241 ( -5.788 5.788 -1.101) 8.259 3.473 ( -4.498 4.498 2.727) 6.921 3.513 ( -7.662 7.662 3.562) 11.407 3.543 ( 3.161 -3.161 0.202) 4.474 3.628 ( 2.433 -2.433 4.184) 5.417 3.931 ( 2.483 -2.483 0.772) 3.596 4.519 ( 1.677 -1.677 1.780) 2.966 4.693 ( -1.511 1.511 -4.509) 4.989 4.892 ( 0.382 -0.382 -0.754) 0.927 5.012 ( -1.978 1.978 -6.624) 7.190 5.198 ( 1.456 -1.456 2.576) 3.298 5.372 ( 1.253 -1.253 4.063) 4.433 6.574 ( -2.736 2.736 -2.367) 4.536 6.652 ( -3.165 3.165 -6.262) 7.698 6.889 ( 3.098 -3.098 2.502) 5.045 7.080 ( 4.217 -4.217 0.450) 5.980 7.823 ( -4.751 4.751 6.087) 9.067 8.046 ( 3.611 -3.611 1.208) 5.247 10.820 ( -2.594 2.594 -0.368) 3.687 11.200 ( 7.575 -7.575 10.132) 14.745 13.017 ( 2.181 -2.181 0.310) 3.100 13.220 ( 2.512 -2.512 12.234) 12.740 14.219 ( 0.048 -0.048 -1.607) 1.609 14.658 ( -6.746 6.746 -18.760) 21.047 ======================= Grid point 27 (20/47) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.672 ( 4.068 -4.068 0.087) 5.754 1.717 ( 3.600 -3.600 1.712) 5.372 1.881 ( -1.576 1.576 -1.182) 2.523 1.977 ( -1.927 1.927 0.999) 2.903 2.206 ( 0.684 -0.684 1.685) 1.943 2.217 ( 1.713 -1.713 1.676) 2.946 3.355 ( -4.897 4.897 -1.072) 7.007 3.386 ( 5.315 -5.315 -6.157) 9.716 3.552 ( 1.896 -1.896 1.726) 3.189 3.591 ( 1.251 -1.251 0.667) 1.891 3.682 ( -0.037 0.037 4.637) 4.637 3.869 ( 0.719 -0.719 -4.288) 4.407 4.513 ( 1.034 -1.034 2.346) 2.764 4.707 ( -3.882 3.882 -2.289) 5.948 4.849 ( 1.737 -1.737 -1.962) 3.144 5.026 ( -3.243 3.243 -2.974) 5.466 5.201 ( 0.559 -0.559 2.210) 2.347 5.393 ( 2.063 -2.063 6.248) 6.896 6.622 ( -2.951 2.951 -1.020) 4.296 6.655 ( -2.150 2.150 -3.013) 4.281 6.883 ( -0.828 0.828 0.313) 1.212 6.992 ( 3.452 -3.452 -0.049) 4.883 7.927 ( 4.671 -4.671 0.436) 6.620 7.972 ( -1.173 1.173 2.126) 2.696 10.869 ( -1.836 1.836 -0.264) 2.610 11.116 ( 7.329 -7.329 5.380) 11.678 12.977 ( 1.517 -1.517 0.255) 2.160 13.282 ( 5.073 -5.073 13.020) 14.866 14.215 ( -0.806 0.806 -0.688) 1.331 14.655 ( -9.998 9.998 -14.812) 20.478 ======================= Grid point 28 (21/47) ======================= q-point: (-0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.525 ( 7.487 -7.487 -1.519) 10.696 1.577 ( 8.206 -8.206 -0.936) 11.643 1.934 ( -3.102 3.102 -0.216) 4.392 2.045 ( -2.528 2.528 1.012) 3.715 2.133 ( 3.914 -3.914 -0.345) 5.546 2.229 ( 1.783 -1.783 1.420) 2.894 3.203 ( 4.181 -4.181 -5.326) 7.958 3.421 ( -1.512 1.512 -0.723) 2.257 3.453 ( 5.270 -5.270 -0.616) 7.478 3.568 ( 3.051 -3.051 0.561) 4.352 3.617 ( 6.989 -6.989 1.193) 9.956 3.806 ( 2.395 -2.395 -1.823) 3.847 4.521 ( 0.291 -0.291 1.637) 1.688 4.780 ( 2.302 -2.302 -1.701) 3.673 4.802 ( -4.465 4.465 -0.484) 6.332 5.075 ( -3.186 3.186 -1.426) 4.726 5.224 ( -0.710 0.710 1.209) 1.572 5.431 ( -1.126 1.126 3.463) 3.811 6.676 ( -2.271 2.271 -0.122) 3.213 6.700 ( -2.773 2.773 1.226) 4.109 6.911 ( -1.873 1.873 -1.838) 3.224 6.933 ( 1.374 -1.374 -0.293) 1.965 7.756 ( 8.266 -8.266 -1.187) 11.750 8.023 ( -0.425 0.425 0.979) 1.149 10.893 ( -0.388 0.388 -0.090) 0.556 11.001 ( 6.176 -6.176 1.797) 8.917 12.958 ( 0.256 -0.256 0.113) 0.379 13.277 ( 5.535 -5.535 7.448) 10.805 14.239 ( -1.565 1.565 -0.024) 2.213 14.772 ( -10.771 10.771 -6.970) 16.752 ======================= Grid point 29 (22/47) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.313 ( 10.190 -10.190 0.000) 14.411 1.342 ( 11.558 -11.558 0.000) 16.346 1.980 ( 10.110 -10.110 0.000) 14.298 2.009 ( -3.545 3.545 0.000) 5.013 2.106 ( -2.309 2.309 0.000) 3.266 2.191 ( 1.379 -1.379 0.000) 1.950 3.098 ( 2.278 -2.278 0.000) 3.222 3.325 ( 5.317 -5.317 0.000) 7.519 3.402 ( 2.757 -2.757 0.000) 3.899 3.450 ( 7.603 -7.603 0.000) 10.752 3.465 ( 5.840 -5.840 0.000) 8.259 3.718 ( 4.109 -4.109 0.000) 5.811 4.536 ( -0.663 0.663 0.000) 0.937 4.714 ( 2.437 -2.437 0.000) 3.446 4.841 ( 1.133 -1.133 0.000) 1.602 5.135 ( -2.803 2.803 0.000) 3.964 5.253 ( -1.022 1.022 0.000) 1.445 5.555 ( -8.200 8.200 0.000) 11.597 6.718 ( -1.328 1.328 0.000) 1.879 6.787 ( -2.838 2.838 0.000) 4.013 6.920 ( -0.573 0.573 0.000) 0.810 6.929 ( -1.284 1.284 0.000) 1.816 7.549 ( 8.861 -8.861 0.000) 12.531 8.017 ( 1.199 -1.199 0.000) 1.696 10.882 ( 1.280 -1.280 0.000) 1.810 10.887 ( 4.535 -4.535 0.000) 6.413 12.969 ( -1.143 1.143 0.000) 1.616 13.210 ( 3.831 -3.831 0.000) 5.418 14.280 ( -1.976 1.976 0.000) 2.795 14.962 ( -8.834 8.834 0.000) 12.493 ======================= Grid point 34 (23/47) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.393 ( 0.000 -0.000 15.617) 15.617 1.393 ( 0.000 -0.000 15.617) 15.617 2.004 ( -0.000 0.000 -4.807) 4.807 2.072 ( -0.000 0.000 -3.728) 3.728 2.072 ( -0.000 0.000 -3.728) 3.728 2.168 ( 0.000 -0.000 20.352) 20.352 3.057 ( 0.000 -0.000 0.006) 0.006 3.057 ( 0.000 -0.000 0.006) 0.006 3.139 ( 0.000 -0.000 2.211) 2.211 3.601 ( 0.000 -0.000 11.180) 11.180 3.601 ( 0.000 -0.000 11.180) 11.180 4.084 ( 0.000 -0.000 6.127) 6.127 4.642 ( -0.000 0.000 -0.949) 0.949 4.642 ( -0.000 0.000 -0.949) 0.949 4.797 ( 0.000 -0.000 4.223) 4.223 5.203 ( -0.000 0.000 -23.643) 23.643 5.242 ( 0.000 -0.000 2.351) 2.351 5.242 ( 0.000 -0.000 2.351) 2.351 6.519 ( -0.000 0.000 -5.121) 5.121 6.519 ( -0.000 0.000 -5.121) 5.121 7.256 ( 0.000 -0.000 1.229) 1.229 7.256 ( 0.000 -0.000 1.229) 1.229 7.350 ( 0.000 -0.000 11.941) 11.941 8.120 ( 0.000 -0.000 4.745) 4.745 10.701 ( -0.000 0.000 -0.187) 0.187 11.417 ( 0.000 -0.000 19.642) 19.642 13.117 ( 0.000 -0.000 0.174) 0.174 13.117 ( 0.000 -0.000 0.174) 0.174 14.267 ( -0.000 0.000 -2.833) 2.833 14.676 ( -0.000 0.000 -17.876) 17.876 ======================= Grid point 35 (24/47) ======================= q-point: ( 0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.575 ( -1.540 1.540 12.328) 12.519 1.582 ( -1.931 1.931 12.384) 12.681 1.945 ( 0.487 -0.487 -4.045) 4.103 2.021 ( 0.695 -0.695 -3.840) 3.964 2.046 ( -1.456 1.456 -3.201) 3.807 2.363 ( 1.154 -1.154 13.796) 13.892 3.064 ( -1.225 1.225 -0.300) 1.759 3.120 ( -5.487 5.487 0.765) 7.797 3.225 ( -4.724 4.724 2.099) 7.002 3.697 ( 1.990 -1.990 8.137) 8.610 3.709 ( 0.946 -0.946 8.839) 8.940 4.085 ( 2.809 -2.809 0.606) 4.018 4.604 ( 1.646 -1.646 -0.828) 2.470 4.637 ( -0.947 0.947 -2.386) 2.737 4.859 ( -1.291 1.291 2.388) 3.006 4.966 ( -0.110 0.110 -15.045) 15.046 5.265 ( 0.993 -0.993 3.416) 3.693 5.310 ( -2.532 2.532 2.761) 4.521 6.476 ( -1.227 1.227 -4.491) 4.815 6.491 ( -2.453 2.453 -5.417) 6.432 7.164 ( 6.867 -6.867 2.529) 10.036 7.243 ( 2.191 -2.191 0.814) 3.204 7.567 ( -5.875 5.875 8.219) 11.687 8.156 ( 1.227 -1.227 3.681) 4.069 10.716 ( -1.457 1.457 -0.205) 2.071 11.565 ( 6.525 -6.525 18.186) 20.394 13.104 ( 1.212 -1.212 0.191) 1.724 13.169 ( -3.615 3.615 3.646) 6.279 14.232 ( 0.310 -0.310 -2.479) 2.518 14.478 ( -1.075 1.075 -19.379) 19.439 ======================= Grid point 36 (25/47) ======================= q-point: ( 0.50 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.725 ( -0.984 0.984 8.021) 8.140 1.736 ( -1.035 1.035 7.955) 8.089 1.894 ( 0.630 -0.630 -2.854) 2.990 1.958 ( 0.822 -0.822 -3.454) 3.645 2.075 ( -3.562 3.562 -1.518) 5.261 2.409 ( 4.439 -4.439 6.213) 8.832 3.117 ( -3.918 3.918 -0.574) 5.570 3.321 ( -10.053 10.053 2.070) 14.367 3.376 ( -6.036 6.036 1.851) 8.735 3.660 ( 5.818 -5.818 0.352) 8.236 3.744 ( 2.940 -2.940 4.779) 6.335 4.007 ( 3.030 -3.030 -1.126) 4.431 4.568 ( 1.164 -1.164 0.473) 1.713 4.624 ( -0.852 0.852 -2.873) 3.115 4.885 ( -2.608 2.608 -5.664) 6.759 4.890 ( -0.038 0.038 0.119) 0.131 5.271 ( 1.835 -1.835 3.062) 4.014 5.405 ( -2.136 2.136 3.875) 4.914 6.479 ( -2.754 2.754 -2.791) 4.791 6.499 ( -3.520 3.520 -5.132) 7.149 7.033 ( 6.481 -6.481 1.846) 9.349 7.179 ( 3.838 -3.838 0.370) 5.441 7.774 ( -5.318 5.318 5.302) 9.202 8.142 ( 2.938 -2.938 1.996) 4.609 10.758 ( -2.395 2.395 -0.233) 3.395 11.534 ( 10.455 -10.455 11.414) 18.679 13.069 ( 2.009 -2.009 0.209) 2.848 13.364 ( -4.164 4.164 13.096) 14.360 14.195 ( -0.132 0.132 -4.386) 4.390 14.296 ( -3.232 3.232 -19.145) 19.683 ======================= Grid point 37 (26/47) ======================= q-point: (-0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.764 ( 3.001 -3.001 1.860) 4.633 1.799 ( 1.394 -1.394 2.580) 3.247 1.853 ( 0.183 -0.183 -1.057) 1.089 1.939 ( -1.671 1.671 -0.410) 2.399 2.163 ( -4.099 4.099 0.444) 5.814 2.334 ( 5.429 -5.429 1.777) 7.881 3.223 ( -5.553 5.553 -0.450) 7.866 3.476 ( 7.360 -7.360 -3.517) 10.987 3.519 ( -4.632 4.632 1.117) 6.645 3.581 ( -9.994 9.994 1.605) 14.225 3.688 ( 4.680 -4.680 1.220) 6.730 3.919 ( 4.372 -4.372 -0.530) 6.205 4.557 ( 0.819 -0.819 1.103) 1.599 4.626 ( -1.610 1.610 -1.114) 2.534 4.868 ( 1.346 -1.346 -0.788) 2.060 4.918 ( -3.528 3.528 -2.012) 5.380 5.253 ( 1.896 -1.896 1.555) 3.100 5.477 ( -0.116 0.116 3.393) 3.397 6.533 ( -3.615 3.615 -1.020) 5.213 6.536 ( -3.956 3.956 -3.189) 6.440 6.929 ( 3.694 -3.694 0.900) 5.301 7.085 ( 4.422 -4.422 0.059) 6.254 7.923 ( -3.817 3.817 2.354) 5.889 8.065 ( 5.026 -5.026 0.404) 7.119 10.814 ( -2.574 2.574 -0.160) 3.643 11.379 ( 10.471 -10.471 4.523) 15.484 13.022 ( 2.154 -2.154 0.147) 3.050 13.559 ( 4.415 -4.415 15.539) 16.746 14.158 ( -6.071 6.071 -9.536) 12.832 14.243 ( -6.369 6.369 -9.330) 12.968 ======================= Grid point 39 (27/47) ======================= q-point: (-0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.668 ( 5.619 -5.619 0.000) 7.947 1.727 ( 5.219 -5.219 0.000) 7.381 1.877 ( -1.907 1.907 0.000) 2.698 1.992 ( -2.522 2.522 0.000) 3.567 2.220 ( 3.137 -3.137 0.000) 4.436 2.245 ( -0.309 0.309 0.000) 0.438 3.293 ( 6.335 -6.335 0.000) 8.958 3.342 ( -4.767 4.767 0.000) 6.742 3.575 ( 5.454 -5.454 0.000) 7.713 3.594 ( -1.097 1.097 0.000) 1.552 3.769 ( -4.726 4.726 0.000) 6.683 3.787 ( 6.571 -6.571 0.000) 9.293 4.546 ( 0.842 -0.842 0.000) 1.190 4.685 ( -4.294 4.294 0.000) 6.073 4.822 ( 2.103 -2.103 0.000) 2.975 4.988 ( -3.570 3.570 0.000) 5.049 5.230 ( 0.718 -0.718 0.000) 1.016 5.475 ( 1.851 -1.851 0.000) 2.618 6.609 ( -3.350 3.350 0.000) 4.737 6.613 ( -4.320 4.320 0.000) 6.109 6.888 ( 0.481 -0.481 0.000) 0.680 6.991 ( 3.603 -3.603 0.000) 5.095 7.927 ( 7.068 -7.068 0.000) 9.996 8.002 ( -2.054 2.054 0.000) 2.905 10.865 ( -1.874 1.874 0.000) 2.650 11.183 ( 8.660 -8.660 0.000) 12.247 12.980 ( 1.535 -1.535 0.000) 2.171 13.483 ( 7.911 -7.911 0.000) 11.187 14.204 ( -1.508 1.508 0.000) 2.133 14.436 ( -13.967 13.967 0.000) 19.752 ======================= Grid point 46 (28/47) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.690 ( 0.000 -0.000 10.312) 10.312 1.690 ( 0.000 -0.000 10.312) 10.312 1.909 ( -0.000 0.000 -3.202) 3.202 1.984 ( -0.000 0.000 -4.072) 4.072 1.984 ( -0.000 0.000 -4.072) 4.072 2.536 ( 0.000 -0.000 11.808) 11.808 3.056 ( -0.000 0.000 -0.095) 0.095 3.056 ( -0.000 0.000 -0.095) 0.095 3.181 ( 0.000 -0.000 1.349) 1.349 3.815 ( 0.000 -0.000 7.048) 7.048 3.815 ( 0.000 -0.000 7.048) 7.048 4.079 ( -0.000 0.000 -6.327) 6.327 4.601 ( -0.000 0.000 -2.080) 2.080 4.601 ( -0.000 0.000 -2.080) 2.080 4.819 ( -0.000 0.000 -8.479) 8.479 4.877 ( 0.000 -0.000 2.561) 2.561 5.318 ( 0.000 -0.000 3.556) 3.556 5.318 ( 0.000 -0.000 3.556) 3.556 6.411 ( -0.000 0.000 -3.939) 3.939 6.411 ( -0.000 0.000 -3.939) 3.939 7.276 ( 0.000 -0.000 0.506) 0.506 7.276 ( 0.000 -0.000 0.506) 0.506 7.575 ( 0.000 -0.000 7.231) 7.231 8.209 ( 0.000 -0.000 2.789) 2.789 10.697 ( -0.000 0.000 -0.116) 0.116 11.867 ( 0.000 -0.000 17.948) 17.948 13.120 ( 0.000 -0.000 0.125) 0.125 13.120 ( 0.000 -0.000 0.125) 0.125 14.206 ( -0.000 0.000 -3.770) 3.770 14.273 ( -0.000 0.000 -14.372) 14.372 ======================= Grid point 47 (29/47) ======================= q-point: ( 0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.798 ( -0.475 0.475 7.339) 7.369 1.801 ( -0.554 0.554 6.582) 6.628 1.878 ( 0.202 -0.202 -1.534) 1.560 1.929 ( 0.509 -0.509 -4.403) 4.462 1.967 ( -2.842 2.842 -3.519) 5.342 2.584 ( 4.421 -4.421 5.266) 8.175 3.058 ( -0.932 0.932 -0.159) 1.328 3.139 ( -6.824 6.824 0.622) 9.671 3.259 ( -5.032 5.032 0.808) 7.162 3.799 ( 5.714 -5.714 0.490) 8.095 3.853 ( 2.109 -2.109 3.392) 4.517 4.016 ( -0.306 0.306 -2.802) 2.835 4.579 ( 0.189 -0.189 -0.860) 0.900 4.587 ( -0.473 0.473 -1.265) 1.431 4.783 ( -1.906 1.906 -2.564) 3.720 4.898 ( 0.120 -0.120 0.930) 0.945 5.338 ( 1.238 -1.238 2.137) 2.763 5.383 ( -2.417 2.417 2.309) 4.125 6.395 ( -1.748 1.748 -2.473) 3.497 6.396 ( -1.826 1.826 -2.055) 3.300 7.197 ( 6.077 -6.077 0.606) 8.616 7.254 ( 2.255 -2.255 0.209) 3.195 7.705 ( -4.810 4.810 3.316) 7.568 8.215 ( 1.598 -1.598 1.346) 2.630 10.712 ( -1.392 1.392 -0.081) 1.970 11.901 ( 10.330 -10.330 9.006) 17.162 13.108 ( 1.167 -1.167 0.083) 1.652 13.274 ( -11.473 11.473 4.608) 16.867 14.068 ( 2.655 -2.655 -12.066) 12.637 14.204 ( 0.091 -0.091 -1.351) 1.357 ======================= Grid point 48 (30/47) ======================= q-point: (-0.40 -0.60 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.834 ( 0.360 -0.360 0.000) 0.510 1.844 ( 2.316 -2.316 0.000) 3.275 1.861 ( 0.787 -0.787 0.000) 1.112 1.892 ( -1.713 1.713 0.000) 2.422 2.050 ( -5.378 5.378 0.000) 7.606 2.484 ( 6.242 -6.242 0.000) 8.828 3.110 ( -3.772 3.772 0.000) 5.334 3.347 ( -10.460 10.460 0.000) 14.792 3.397 ( -6.188 6.188 0.000) 8.752 3.633 ( 7.796 -7.796 0.000) 11.025 3.799 ( 4.018 -4.018 0.000) 5.682 3.992 ( 1.925 -1.925 0.000) 2.722 4.573 ( 0.184 -0.184 0.000) 0.260 4.595 ( -0.829 0.829 0.000) 1.173 4.828 ( -3.122 3.122 0.000) 4.415 4.891 ( 0.845 -0.845 0.000) 1.196 5.311 ( 2.116 -2.116 0.000) 2.992 5.461 ( -2.673 2.673 0.000) 3.780 6.435 ( -3.066 3.066 0.000) 4.335 6.445 ( -3.281 3.281 0.000) 4.640 7.053 ( 6.346 -6.346 0.000) 8.974 7.183 ( 3.912 -3.912 0.000) 5.533 7.837 ( -4.873 4.873 0.000) 6.891 8.165 ( 3.387 -3.387 0.000) 4.789 10.755 ( -2.350 2.350 0.000) 3.324 11.674 ( 12.507 -12.507 0.000) 17.687 13.072 ( 1.974 -1.974 0.000) 2.791 13.674 ( -17.309 17.309 0.000) 24.478 13.858 ( 7.349 -7.349 0.000) 10.393 14.197 ( -0.120 0.120 0.000) 0.170 ======================= Grid point 60 (31/47) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.851 ( 0.000 -0.000 0.000) 0.000 1.851 ( 0.000 -0.000 0.000) 0.000 1.871 ( 0.000 -0.000 0.000) 0.000 1.894 ( -0.000 0.000 -0.000) 0.000 1.894 ( -0.000 0.000 -0.000) 0.000 2.679 ( 0.000 -0.000 0.000) 0.000 3.054 ( 0.000 -0.000 0.000) 0.000 3.054 ( 0.000 -0.000 0.000) 0.000 3.197 ( 0.000 -0.000 0.000) 0.000 3.899 ( 0.000 -0.000 0.000) 0.000 3.899 ( 0.000 -0.000 0.000) 0.000 3.963 ( 0.000 -0.000 0.000) 0.000 4.573 ( 0.000 -0.000 0.000) 0.000 4.573 ( 0.000 -0.000 0.000) 0.000 4.747 ( 0.000 -0.000 0.000) 0.000 4.907 ( 0.000 -0.000 0.000) 0.000 5.366 ( 0.000 -0.000 0.000) 0.000 5.366 ( 0.000 -0.000 0.000) 0.000 6.362 ( 0.000 -0.000 0.000) 0.000 6.362 ( 0.000 -0.000 0.000) 0.000 7.281 ( 0.000 -0.000 0.000) 0.000 7.281 ( 0.000 -0.000 0.000) 0.000 7.660 ( 0.000 -0.000 0.000) 0.000 8.241 ( 0.000 -0.000 0.000) 0.000 10.696 ( 0.000 -0.000 0.000) 0.000 12.103 ( 0.000 -0.000 0.000) 0.000 13.122 ( 0.000 -0.000 0.000) 0.000 13.122 ( 0.000 -0.000 0.000) 0.000 14.043 ( 0.000 -0.000 0.000) 0.000 14.199 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 132 (32/47) ======================= q-point: ( 0.30 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.099 ( 0.000 8.836 16.869) 19.043 1.100 ( 0.000 8.152 16.250) 18.180 1.733 ( 0.000 9.865 22.516) 24.582 2.080 ( -0.000 -2.510 -4.128) 4.831 2.142 ( -0.000 -0.876 -2.857) 2.988 2.165 ( -0.000 1.052 -1.822) 2.104 3.056 ( 0.000 1.061 0.237) 1.087 3.176 ( 0.000 6.389 2.807) 6.979 3.200 ( 0.000 11.288 -0.653) 11.307 3.354 ( 0.000 1.793 11.051) 11.195 3.363 ( 0.000 2.283 9.133) 9.414 3.773 ( 0.000 -6.036 12.076) 13.501 4.577 ( -0.000 -2.745 0.662) 2.824 4.659 ( 0.000 1.977 1.555) 2.515 4.773 ( 0.000 4.110 3.944) 5.696 5.199 ( -0.000 -2.309 -1.249) 2.625 5.253 ( -0.000 1.087 -1.447) 1.810 5.708 ( -0.000 -4.845 -18.777) 19.392 6.662 ( -0.000 2.696 -5.144) 5.808 6.744 ( 0.000 8.177 -7.709) 11.239 6.941 ( -0.000 -7.465 6.511) 9.905 7.127 ( -0.000 -7.696 3.845) 8.603 7.353 ( 0.000 8.127 6.890) 10.654 8.004 ( 0.000 -0.001 4.018) 4.018 10.745 ( 0.000 3.739 -0.407) 3.761 10.967 ( 0.000 -4.138 12.125) 12.811 13.041 ( -0.000 -4.560 0.619) 4.602 13.139 ( 0.000 2.237 1.132) 2.507 14.318 ( -0.000 -1.248 -2.597) 2.881 15.057 ( -0.000 -0.045 -12.485) 12.485 ======================= Grid point 133 (33/47) ======================= q-point: ( 0.40 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.367 ( -2.460 6.413 12.813) 14.538 1.385 ( -2.180 8.026 13.053) 15.478 2.005 ( -0.453 -2.824 -3.999) 4.917 2.032 ( -1.906 4.782 10.506) 11.699 2.088 ( 1.265 -1.167 -3.211) 3.643 2.176 ( 0.599 2.496 1.788) 3.128 3.114 ( -5.125 3.096 0.598) 6.017 3.306 ( -2.079 7.733 3.377) 8.690 3.339 ( -1.829 11.324 0.011) 11.471 3.469 ( -0.163 0.241 6.112) 6.119 3.505 ( 0.153 2.672 10.276) 10.619 3.833 ( 1.196 -4.402 10.463) 11.414 4.542 ( 1.848 -2.071 0.639) 2.848 4.712 ( -1.812 2.861 0.357) 3.405 4.845 ( -0.926 1.017 1.572) 2.089 5.161 ( -0.818 -3.588 -0.638) 3.735 5.223 ( 1.227 -0.200 -4.239) 4.418 5.477 ( 1.700 -1.318 -11.636) 11.833 6.623 ( 0.406 2.607 -5.523) 6.121 6.756 ( -1.240 6.059 -6.692) 9.112 6.887 ( 2.384 -7.355 3.527) 8.498 7.091 ( -0.899 -7.659 3.117) 8.317 7.557 ( -2.188 8.932 8.740) 12.687 8.038 ( 0.566 -0.880 3.004) 3.181 10.794 ( -0.648 4.961 -0.728) 5.056 11.041 ( 1.870 -5.552 12.213) 13.545 13.008 ( -0.106 -4.037 2.153) 4.576 13.166 ( 5.118 3.922 2.753) 7.011 14.272 ( 0.306 -1.298 -2.371) 2.720 14.911 ( -4.039 -1.730 -14.704) 15.346 ======================= Grid point 134 (34/47) ======================= q-point: ( 0.50 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.579 ( -2.263 3.948 8.935) 10.028 1.607 ( -1.271 5.455 8.395) 10.092 1.935 ( -0.544 -2.735 -3.561) 4.523 2.015 ( 1.989 -1.225 -3.314) 4.055 2.137 ( -0.503 2.657 2.284) 3.540 2.226 ( 1.857 -0.067 3.643) 4.090 3.246 ( -6.905 5.922 0.447) 9.107 3.453 ( -2.252 1.085 1.431) 2.880 3.464 ( -2.766 3.254 3.978) 5.837 3.523 ( -0.883 4.699 1.553) 5.027 3.621 ( 3.069 3.037 6.450) 7.762 3.880 ( -1.098 -2.148 4.202) 4.845 4.511 ( 2.356 -0.924 1.231) 2.815 4.747 ( -1.096 2.012 -3.866) 4.494 4.848 ( -3.049 -3.127 -0.709) 4.424 5.124 ( -0.679 -2.670 -0.650) 2.831 5.150 ( 1.435 1.229 -4.808) 5.166 5.383 ( 4.828 0.055 0.964) 4.924 6.599 ( -2.092 1.803 -4.731) 5.478 6.743 ( 1.708 0.814 -2.098) 2.825 6.846 ( -1.376 -0.919 -0.741) 1.813 7.040 ( 0.972 -5.938 2.170) 6.397 7.775 ( -2.679 7.415 7.358) 10.784 8.028 ( 2.116 -2.617 1.008) 3.513 10.846 ( -0.757 4.013 -0.991) 4.202 11.077 ( 4.040 -4.473 10.213) 11.859 12.999 ( 0.896 -2.724 3.515) 4.536 13.178 ( 8.424 3.525 5.445) 10.632 14.234 ( 0.009 -0.828 -1.692) 1.884 14.791 ( -9.163 -1.770 -15.483) 18.078 ======================= Grid point 135 (35/47) ======================= q-point: (-0.40 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.682 ( 2.680 0.000 2.680) 3.790 1.700 ( 2.828 0.000 2.828) 3.999 1.893 ( -1.825 0.000 -1.825) 2.581 1.966 ( -0.517 -0.000 -0.517) 0.732 2.191 ( 1.367 0.000 1.367) 1.933 2.208 ( 1.914 -0.000 1.914) 2.707 3.374 ( -2.554 -0.000 -2.554) 3.612 3.406 ( -1.940 0.000 -1.940) 2.744 3.538 ( 1.146 0.000 1.146) 1.621 3.607 ( 2.107 0.000 2.107) 2.980 3.638 ( 2.840 0.000 2.840) 4.016 3.899 ( -2.458 -0.000 -2.458) 3.477 4.499 ( 1.995 0.000 1.995) 2.822 4.722 ( -3.665 0.000 -3.665) 5.183 4.853 ( -1.690 -0.000 -1.690) 2.390 5.109 ( -0.521 -0.000 -0.521) 0.737 5.122 ( -0.628 0.000 -0.628) 0.888 5.363 ( 5.681 0.000 5.681) 8.034 6.598 ( -4.050 0.000 -4.050) 5.727 6.718 ( 1.117 -0.000 1.117) 1.579 6.853 ( -2.697 0.000 -2.697) 3.814 7.006 ( 2.108 -0.000 2.108) 2.981 7.922 ( 1.989 0.000 1.989) 2.813 7.963 ( 1.447 0.000 1.447) 2.047 10.870 ( -0.921 0.000 -0.921) 1.303 11.085 ( 7.044 -0.000 7.044) 9.961 12.999 ( 2.772 0.000 2.772) 3.920 13.181 ( 8.223 -0.000 8.223) 11.629 14.219 ( -0.776 0.000 -0.776) 1.098 14.742 ( -13.613 0.000 -13.613) 19.252 ======================= Grid point 144 (36/47) ======================= q-point: ( 0.40 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.449 ( 0.000 4.104 13.997) 14.587 1.453 ( 0.000 4.894 13.848) 14.687 1.981 ( -0.000 -1.844 -4.303) 4.681 2.066 ( -0.000 -0.602 -3.682) 3.730 2.075 ( 0.000 1.029 0.583) 1.183 2.207 ( 0.000 2.500 12.450) 12.699 3.061 ( 0.000 1.677 0.161) 1.684 3.190 ( 0.000 10.679 -0.020) 10.679 3.243 ( 0.000 7.447 2.901) 7.992 3.568 ( 0.000 -2.767 8.181) 8.636 3.611 ( 0.000 1.021 10.883) 10.931 4.007 ( 0.000 -5.714 6.738) 8.835 4.592 ( -0.000 -2.866 0.310) 2.883 4.669 ( 0.000 2.345 -0.892) 2.508 4.838 ( 0.000 1.319 1.402) 1.925 5.145 ( -0.000 -1.203 -13.387) 13.441 5.206 ( -0.000 -3.162 2.051) 3.769 5.352 ( 0.000 5.508 -4.048) 6.835 6.535 ( -0.000 1.303 -5.793) 5.938 6.595 ( 0.000 6.171 -5.555) 8.303 7.064 ( -0.000 -10.173 3.983) 10.925 7.191 ( -0.000 -5.428 1.874) 5.742 7.534 ( 0.000 9.510 8.513) 12.764 8.100 ( 0.000 -1.665 4.083) 4.410 10.737 ( 0.000 3.233 -0.327) 3.249 11.304 ( 0.000 -8.406 16.725) 18.719 13.083 ( 0.000 -2.747 3.317) 4.307 13.167 ( 0.000 4.312 1.235) 4.486 14.257 ( -0.000 -0.792 -2.623) 2.740 14.697 ( -0.000 0.838 -18.619) 18.638 ======================= Grid point 145 (37/47) ======================= q-point: ( 0.50 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.637 ( -0.780 2.979 10.474) 10.917 1.646 ( -0.762 3.781 9.628) 10.372 1.918 ( -0.160 -1.794 -3.302) 3.761 2.006 ( 1.443 -0.780 -3.662) 4.013 2.101 ( -1.380 3.479 -0.921) 3.855 2.319 ( 1.493 -2.456 7.275) 7.822 3.123 ( -3.904 4.715 0.189) 6.125 3.344 ( -3.922 11.102 0.796) 11.801 3.389 ( -2.378 8.784 3.267) 9.669 3.576 ( 0.261 -6.827 2.562) 7.296 3.719 ( 3.161 1.099 7.811) 8.498 3.975 ( 0.933 -6.315 1.230) 6.501 4.560 ( 1.306 -1.612 0.401) 2.113 4.679 ( 0.471 2.441 -2.991) 3.889 4.824 ( -3.591 -3.745 -2.923) 5.955 5.040 ( 1.737 5.607 -6.537) 8.786 5.195 ( -0.699 -4.726 3.072) 5.680 5.410 ( 1.266 4.623 2.828) 5.565 6.495 ( -2.516 0.916 -5.497) 6.115 6.620 ( -0.414 7.743 -4.784) 9.111 6.965 ( 2.588 -9.576 2.586) 10.251 7.140 ( 0.921 -5.867 1.375) 6.096 7.742 ( -2.010 8.287 7.049) 11.064 8.104 ( 1.334 -3.198 2.522) 4.286 10.781 ( -0.835 4.091 -0.459) 4.201 11.344 ( 3.795 -10.410 13.194) 17.230 13.098 ( 3.762 -0.711 5.134) 6.405 13.254 ( 0.154 4.642 5.919) 7.524 14.221 ( 0.048 -0.617 -2.091) 2.181 14.500 ( -5.054 -0.076 -20.777) 21.383 ======================= Grid point 146 (38/47) ======================= q-point: ( 0.60 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.751 ( 2.289 0.835 4.969) 5.534 1.760 ( 0.704 0.899 5.302) 5.423 1.869 ( 0.068 -1.100 -2.056) 2.333 1.950 ( 0.115 -0.103 -2.002) 2.008 2.167 ( -2.226 4.215 0.513) 4.794 2.297 ( 3.357 -4.761 2.519) 6.347 3.246 ( -4.636 7.432 -0.221) 8.762 3.449 ( -0.304 -8.308 -2.039) 8.560 3.512 ( -2.487 3.218 -0.484) 4.096 3.582 ( -5.168 9.445 3.800) 11.417 3.712 ( 6.928 -1.616 1.265) 7.225 3.901 ( 0.624 -4.931 -0.462) 4.992 4.541 ( 0.847 -0.865 0.868) 1.489 4.658 ( 0.060 1.454 -2.057) 2.520 4.811 ( -4.293 -2.598 -2.192) 5.476 5.038 ( 2.928 6.839 -2.731) 7.925 5.182 ( -1.251 -5.485 2.959) 6.357 5.468 ( 3.379 2.152 4.598) 6.098 6.490 ( -5.335 0.098 -4.372) 6.898 6.667 ( 0.707 8.437 -2.811) 8.921 6.871 ( 0.191 -7.459 1.212) 7.559 7.075 ( 2.610 -3.664 0.984) 4.605 7.912 ( -1.514 6.237 4.411) 7.788 8.049 ( 3.407 -5.097 0.656) 6.166 10.830 ( -1.145 3.087 -0.465) 3.326 11.296 ( 6.754 -7.748 7.860) 12.939 13.086 ( 7.778 1.997 3.143) 8.623 13.377 ( 2.467 -1.546 12.605) 12.937 14.199 ( -0.529 0.178 -1.513) 1.612 14.374 ( -12.950 2.474 -19.770) 23.763 ======================= Grid point 147 (39/47) ======================= q-point: (-0.30 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.699 ( 7.500 -2.706 -0.044) 7.973 1.737 ( 5.676 -3.740 0.306) 6.804 1.874 ( -1.970 1.752 0.074) 2.637 1.979 ( -3.006 1.589 0.860) 3.507 2.198 ( 0.852 -4.225 -0.076) 4.311 2.259 ( 1.759 2.262 1.557) 3.261 3.278 ( 2.133 -8.472 -3.987) 9.603 3.374 ( -2.436 7.040 -0.770) 7.489 3.551 ( -1.381 -3.147 0.329) 3.452 3.583 ( 4.809 -6.057 -1.449) 7.869 3.750 ( 1.583 1.068 4.927) 5.284 3.839 ( 0.938 2.337 -2.908) 3.846 4.540 ( 0.564 -0.026 1.142) 1.274 4.690 ( -3.146 2.927 0.506) 4.327 4.789 ( -2.156 -2.625 -2.823) 4.417 5.062 ( 2.347 6.618 -1.218) 7.126 5.169 ( -2.783 -5.115 1.639) 6.050 5.477 ( 4.043 -1.008 3.210) 5.260 6.517 ( -6.933 -0.924 -2.297) 7.362 6.736 ( 1.480 8.159 0.463) 8.305 6.815 ( -2.897 -6.021 -0.879) 6.739 7.036 ( 3.578 1.763 0.590) 4.032 7.921 ( 6.009 -7.195 -0.301) 9.379 8.019 ( -0.009 4.093 1.585) 4.389 10.857 ( -1.358 -0.607 -0.272) 1.512 11.210 ( 9.613 -1.283 3.182) 10.207 13.046 ( 7.985 2.967 1.128) 8.593 13.402 ( 5.123 -7.794 8.513) 12.627 14.205 ( -1.304 0.833 -0.428) 1.605 14.433 ( -18.391 6.364 -10.443) 22.086 ======================= Grid point 148 (40/47) ======================= q-point: (-0.20 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.551 ( 10.432 -4.713 -0.000) 11.447 1.590 ( 9.710 -6.496 -0.000) 11.682 1.929 ( -3.223 2.514 0.000) 4.088 2.041 ( -3.273 1.660 0.000) 3.670 2.129 ( 2.426 -3.529 0.000) 4.282 2.250 ( 4.152 -0.905 -0.000) 4.250 3.147 ( 1.810 -5.640 0.000) 5.923 3.422 ( -0.288 -2.569 0.000) 2.585 3.430 ( 4.510 -7.917 0.000) 9.111 3.518 ( 0.660 -3.175 0.000) 3.243 3.659 ( 9.372 -3.697 -0.000) 10.074 3.872 ( 4.692 5.398 -0.000) 7.152 4.545 ( 1.006 1.055 -0.000) 1.458 4.741 ( -0.612 -3.789 0.000) 3.838 4.798 ( -4.506 4.436 0.000) 6.324 5.106 ( 0.876 5.351 -0.000) 5.423 5.177 ( -5.745 -3.126 0.000) 6.540 5.442 ( 0.515 -2.083 0.000) 2.146 6.572 ( -7.378 -1.833 0.000) 7.602 6.766 ( -5.253 -7.999 0.000) 9.569 6.832 ( 2.696 10.104 -0.000) 10.458 7.045 ( 3.797 6.211 -0.000) 7.280 7.744 ( 7.989 -8.790 0.000) 11.878 8.053 ( 1.755 2.283 -0.000) 2.879 10.838 ( -1.327 -4.709 0.000) 4.893 11.127 ( 11.942 4.873 -0.000) 12.898 13.009 ( 5.215 3.124 -0.000) 6.079 13.303 ( 4.118 -7.371 0.000) 8.444 14.234 ( -1.979 1.184 0.000) 2.306 14.657 ( -17.550 5.324 0.000) 18.340 ======================= Grid point 155 (41/47) ======================= q-point: ( 0.50 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.715 ( 0.000 2.068 9.052) 9.285 1.721 ( 0.000 2.202 9.599) 9.849 1.898 ( -0.000 -0.925 -2.753) 2.904 1.980 ( -0.000 -0.383 -3.892) 3.911 2.022 ( 0.000 3.443 -3.236) 4.724 2.468 ( 0.000 -5.051 8.405) 9.806 3.064 ( 0.000 2.149 0.081) 2.151 3.199 ( 0.000 10.706 0.637) 10.725 3.300 ( 0.000 8.708 1.880) 8.909 3.701 ( -0.000 -8.753 2.708) 9.163 3.819 ( 0.000 0.407 6.823) 6.835 4.033 ( -0.000 -4.547 -3.463) 5.715 4.577 ( -0.000 -1.513 -1.282) 1.983 4.628 ( 0.000 2.235 -2.164) 3.111 4.804 ( -0.000 -2.759 -3.572) 4.514 4.931 ( 0.000 5.537 -1.812) 5.826 5.278 ( 0.000 -3.465 3.528) 4.944 5.389 ( 0.000 5.450 3.315) 6.379 6.415 ( -0.000 0.290 -4.328) 4.338 6.488 ( 0.000 6.381 -3.682) 7.368 7.124 ( -0.000 -10.154 1.495) 10.264 7.218 ( -0.000 -4.669 0.658) 4.715 7.706 ( 0.000 8.348 5.790) 10.159 8.176 ( -0.000 -2.763 2.429) 3.679 10.731 ( 0.000 2.963 -0.201) 2.970 11.669 ( -0.000 -14.158 13.525) 19.580 13.191 ( 0.000 6.096 0.818) 6.150 13.206 ( 0.000 4.609 7.621) 8.906 14.194 ( -0.000 -0.810 -6.187) 6.239 14.258 ( -0.000 -1.284 -15.141) 15.195 ======================= Grid point 156 (42/47) ======================= q-point: ( 0.60 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.813 ( 0.551 0.821 4.810) 4.910 1.824 ( 1.246 1.159 5.518) 5.774 1.865 ( 0.320 -0.859 -1.122) 1.449 1.924 ( 0.720 -0.111 -3.606) 3.679 2.067 ( -3.611 5.616 -1.500) 6.844 2.439 ( 3.013 -7.341 2.921) 8.456 3.125 ( -2.846 5.471 0.011) 6.167 3.361 ( -5.497 9.702 0.518) 11.163 3.446 ( -2.460 10.678 1.433) 11.051 3.571 ( 1.462 -11.743 -1.913) 11.988 3.831 ( 6.654 -1.434 1.871) 7.059 3.956 ( -1.469 -5.162 -0.537) 5.394 4.554 ( -0.508 -1.336 -0.367) 1.476 4.629 ( 0.960 2.569 -1.033) 2.931 4.777 ( -3.464 -2.583 -0.862) 4.406 4.971 ( 2.300 6.377 -0.903) 6.839 5.265 ( -0.144 -4.830 2.133) 5.282 5.485 ( 0.476 5.262 2.424) 5.813 6.395 ( -3.466 -0.018 -2.640) 4.357 6.542 ( 0.152 8.664 -1.910) 8.873 7.002 ( 2.197 -10.002 0.749) 10.268 7.159 ( 1.536 -5.036 0.352) 5.277 7.857 ( -1.605 7.433 2.736) 8.081 8.145 ( 1.826 -4.442 0.943) 4.895 10.774 ( -0.873 3.765 -0.169) 3.868 11.574 ( 5.038 -14.700 5.762) 16.573 13.181 ( 11.359 6.288 1.646) 13.087 13.501 ( -10.312 5.104 15.609) 19.391 13.993 ( -3.428 -2.065 -21.074) 21.451 14.197 ( -0.470 -0.616 -1.110) 1.354 ======================= Grid point 157 (43/47) ======================= q-point: (-0.30 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.803 ( 5.928 -1.475 -0.000) 6.109 1.821 ( 3.033 -1.557 -0.000) 3.409 1.849 ( -0.459 0.457 0.000) 0.648 1.932 ( -2.679 1.650 0.000) 3.147 2.170 ( -3.910 4.363 -0.000) 5.859 2.331 ( 4.057 -6.023 0.000) 7.262 3.243 ( -3.893 7.848 -0.000) 8.760 3.398 ( 2.681 -11.056 0.000) 11.377 3.507 ( -5.446 3.140 0.000) 6.286 3.632 ( -5.485 11.668 -0.000) 12.893 3.716 ( 6.871 -5.217 -0.000) 8.627 3.899 ( 2.454 -4.564 0.000) 5.182 4.547 ( -0.862 -1.026 0.000) 1.340 4.647 ( 0.572 3.035 -0.000) 3.088 4.779 ( -3.938 -3.819 0.000) 5.486 5.009 ( 3.448 7.282 -0.000) 8.057 5.222 ( -0.660 -5.380 0.000) 5.420 5.530 ( 2.341 2.119 -0.000) 3.158 6.433 ( -6.092 -0.382 0.000) 6.104 6.634 ( 0.639 9.973 -0.000) 9.994 6.885 ( 0.248 -8.413 0.000) 8.416 7.086 ( 3.080 -2.866 -0.000) 4.207 7.965 ( -1.154 5.846 -0.000) 5.959 8.056 ( 4.032 -6.103 0.000) 7.315 10.825 ( -1.230 2.884 -0.000) 3.136 11.391 ( 7.677 -9.289 0.000) 12.051 13.122 ( 11.496 5.015 -0.000) 12.542 13.638 ( 5.189 -11.189 0.000) 12.333 14.014 ( -19.655 11.699 0.000) 22.873 14.196 ( -1.654 -0.236 0.000) 1.671 ======================= Grid point 166 (44/47) ======================= q-point: (-0.40 -0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.849 ( -0.000 -0.138 0.000) 0.138 1.858 ( 0.000 0.588 0.000) 0.588 1.874 ( 0.000 0.193 0.000) 0.193 1.897 ( 0.000 0.106 -0.000) 0.106 1.959 ( 0.000 5.290 -0.000) 5.290 2.568 ( -0.000 -7.759 0.000) 7.759 3.064 ( 0.000 2.355 0.000) 2.355 3.209 ( 0.000 10.747 0.000) 10.747 3.322 ( 0.000 9.306 0.000) 9.306 3.707 ( -0.000 -11.812 0.000) 11.812 3.900 ( 0.000 0.119 0.000) 0.119 3.979 ( -0.000 -2.800 0.000) 2.800 4.562 ( -0.000 -1.001 0.000) 1.001 4.599 ( 0.000 2.119 0.000) 2.119 4.768 ( -0.000 -0.076 0.000) 0.076 4.925 ( 0.000 3.271 0.000) 3.271 5.326 ( -0.000 -3.463 0.000) 3.463 5.435 ( 0.000 5.445 0.000) 5.445 6.361 ( -0.000 -0.092 0.000) 0.092 6.443 ( 0.000 6.678 0.000) 6.678 7.140 ( -0.000 -9.958 0.000) 9.958 7.225 ( -0.000 -4.494 0.000) 4.494 7.774 ( 0.000 7.694 0.000) 7.694 8.205 ( -0.000 -3.139 0.000) 3.139 10.729 ( 0.000 2.868 0.000) 2.868 11.836 ( -0.000 -17.865 0.000) 17.865 13.201 ( 0.000 6.804 0.000) 6.804 13.350 ( 0.000 14.664 -0.000) 14.664 13.945 ( -0.000 -8.215 0.000) 8.215 14.195 ( -0.000 -0.374 0.000) 0.374 ======================= Grid point 262 (45/47) ======================= q-point: ( 0.60 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.768 ( -0.000 1.756 8.067) 8.256 1.771 ( 0.000 2.545 6.131) 6.639 1.872 ( -0.000 -1.236 -1.685) 2.090 1.963 ( -0.000 -1.086 -3.421) 3.589 2.133 ( -0.000 5.689 -1.358) 5.849 2.342 ( -0.000 -5.349 3.325) 6.298 3.177 ( -0.000 7.734 0.859) 7.781 3.414 ( -0.000 1.244 -0.124) 1.251 3.495 ( -0.000 -3.714 -2.949) 4.742 3.527 ( -0.000 10.352 3.604) 10.961 3.837 ( -0.000 1.307 5.679) 5.828 3.872 ( -0.000 -9.201 -3.057) 9.696 4.547 ( 0.000 -0.928 -0.882) 1.280 4.695 ( -0.000 3.441 -2.623) 4.327 4.725 ( -0.000 -3.699 -0.712) 3.767 5.080 ( -0.000 6.810 -2.251) 7.173 5.167 ( -0.000 -6.174 3.449) 7.073 5.511 ( 0.000 3.920 3.674) 5.373 6.423 ( -0.000 0.445 -5.237) 5.255 6.675 ( -0.000 9.415 -2.840) 9.834 6.877 ( 0.000 -11.084 1.258) 11.155 7.103 ( -0.000 -4.081 1.529) 4.358 7.895 ( -0.000 7.903 4.847) 9.271 8.088 ( -0.000 -4.821 1.203) 4.969 10.818 ( -0.000 3.623 -0.563) 3.666 11.378 ( 0.000 -8.470 8.780) 12.200 13.230 ( 0.000 -2.866 14.459) 14.740 13.384 ( -0.000 10.419 2.703) 10.764 14.182 ( -0.000 -1.117 -16.112) 16.151 14.203 ( -0.000 -3.318 -7.970) 8.633 ======================= Grid point 263 (46/47) ======================= q-point: (-0.30 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.828 ( 2.564 0.000 2.564) 3.626 1.840 ( 3.338 0.000 3.338) 4.721 1.849 ( -0.250 0.000 -0.250) 0.354 1.922 ( -1.478 0.000 -1.478) 2.090 2.172 ( -1.724 0.000 -1.724) 2.439 2.313 ( 1.895 -0.000 1.895) 2.680 3.300 ( -0.546 -0.000 -0.546) 0.772 3.315 ( -1.642 0.000 -1.642) 2.322 3.490 ( -2.064 -0.000 -2.064) 2.919 3.693 ( 1.128 0.000 1.128) 1.596 3.704 ( 0.265 -0.000 0.265) 0.375 3.886 ( 1.238 -0.000 1.238) 1.751 4.535 ( -0.442 0.000 -0.442) 0.625 4.678 ( 1.083 0.000 1.083) 1.531 4.725 ( -2.563 -0.000 -2.563) 3.624 5.129 ( 0.711 -0.000 0.711) 1.006 5.130 ( 0.735 0.000 0.734) 1.039 5.558 ( 2.230 0.000 2.230) 3.153 6.395 ( -3.132 0.000 -3.132) 4.429 6.757 ( 0.486 -0.000 0.486) 0.688 6.773 ( -0.901 0.000 -0.901) 1.275 7.088 ( 1.059 0.000 1.059) 1.498 8.015 ( 1.463 0.000 1.463) 2.070 8.022 ( 0.833 -0.000 0.833) 1.178 10.837 ( -0.391 0.000 -0.391) 0.553 11.375 ( 4.004 -0.000 4.004) 5.662 13.297 ( 11.054 0.000 11.054) 15.633 13.505 ( 4.382 -0.000 4.382) 6.196 13.992 ( -17.414 0.000 -17.414) 24.628 14.185 ( -0.527 0.000 -0.527) 0.746 ======================= Grid point 274 (47/47) ======================= q-point: (-0.30 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.846 ( -0.000 -0.065 0.000) 0.065 1.875 ( 0.000 0.883 0.000) 0.883 1.877 ( 0.000 0.099 0.000) 0.099 1.893 ( -0.000 -0.511 -0.000) 0.511 2.103 ( 0.000 6.162 -0.000) 6.162 2.384 ( -0.000 -7.059 0.000) 7.059 3.187 ( 0.000 8.303 0.000) 8.303 3.426 ( -0.000 -12.142 0.000) 12.142 3.427 ( 0.000 6.196 -0.000) 6.196 3.572 ( 0.000 11.906 0.000) 11.906 3.828 ( -0.000 -9.787 0.000) 9.787 3.903 ( 0.000 0.074 0.000) 0.074 4.535 ( -0.000 -0.977 0.000) 0.977 4.659 ( 0.000 2.976 0.000) 2.976 4.726 ( -0.000 -2.744 0.000) 2.744 5.058 ( 0.000 7.143 0.000) 7.143 5.214 ( -0.000 -6.162 0.000) 6.162 5.559 ( 0.000 3.895 0.000) 3.895 6.359 ( -0.000 -0.057 0.000) 0.057 6.641 ( 0.000 10.264 0.000) 10.264 6.891 ( -0.000 -11.351 0.000) 11.351 7.120 ( -0.000 -3.356 0.000) 3.356 7.952 ( 0.000 7.441 0.000) 7.441 8.103 ( -0.000 -5.695 0.000) 5.695 10.811 ( 0.000 3.367 0.000) 3.367 11.483 ( -0.000 -10.217 0.000) 10.217 13.416 ( 0.000 11.630 0.000) 11.630 13.619 ( 0.000 6.980 -0.000) 6.980 13.700 ( -0.000 -12.496 0.000) 12.496 14.182 ( -0.000 -0.575 0.000) 0.575 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/30000 10.0 783.975 783.975 783.975 -0.000 -0.000 0.000 3/30000 20.0 104.721 104.721 104.721 -0.000 -0.000 0.000 3/30000 30.0 36.218 36.218 36.218 -0.000 -0.000 0.000 3/30000 40.0 18.235 18.235 18.235 -0.000 -0.000 0.000 3/30000 50.0 11.422 11.422 11.422 -0.000 -0.000 0.000 3/30000 60.0 8.168 8.168 8.168 -0.000 -0.000 0.000 3/30000 70.0 6.342 6.342 6.342 -0.000 -0.000 0.000 3/30000 80.0 5.195 5.195 5.195 -0.000 -0.000 0.000 3/30000 90.0 4.414 4.414 4.414 -0.000 -0.000 0.000 3/30000 100.0 3.849 3.849 3.849 -0.000 -0.000 0.000 3/30000 110.0 3.423 3.423 3.423 -0.000 -0.000 0.000 3/30000 120.0 3.089 3.089 3.089 -0.000 -0.000 0.000 3/30000 130.0 2.821 2.821 2.821 -0.000 -0.000 0.000 3/30000 140.0 2.600 2.600 2.600 -0.000 -0.000 0.000 3/30000 150.0 2.415 2.415 2.415 -0.000 -0.000 0.000 3/30000 160.0 2.257 2.257 2.257 -0.000 -0.000 0.000 3/30000 170.0 2.120 2.120 2.120 -0.000 -0.000 0.000 3/30000 180.0 2.001 2.001 2.001 -0.000 -0.000 0.000 3/30000 190.0 1.896 1.896 1.896 -0.000 -0.000 0.000 3/30000 200.0 1.802 1.802 1.802 -0.000 -0.000 0.000 3/30000 210.0 1.717 1.717 1.717 -0.000 -0.000 0.000 3/30000 220.0 1.641 1.641 1.641 -0.000 -0.000 0.000 3/30000 230.0 1.571 1.571 1.571 -0.000 -0.000 0.000 3/30000 240.0 1.508 1.508 1.508 -0.000 -0.000 0.000 3/30000 250.0 1.449 1.449 1.449 -0.000 -0.000 0.000 3/30000 260.0 1.395 1.395 1.395 -0.000 -0.000 0.000 3/30000 270.0 1.346 1.346 1.346 -0.000 -0.000 0.000 3/30000 280.0 1.299 1.299 1.299 -0.000 -0.000 0.000 3/30000 290.0 1.256 1.256 1.256 -0.000 -0.000 0.000 3/30000 300.0 1.216 1.216 1.216 -0.000 -0.000 0.000 3/30000 310.0 1.178 1.178 1.178 -0.000 -0.000 0.000 3/30000 320.0 1.142 1.142 1.142 -0.000 -0.000 0.000 3/30000 330.0 1.109 1.109 1.109 -0.000 -0.000 0.000 3/30000 340.0 1.077 1.077 1.077 -0.000 -0.000 0.000 3/30000 350.0 1.048 1.048 1.048 -0.000 -0.000 0.000 3/30000 360.0 1.020 1.020 1.020 -0.000 -0.000 0.000 3/30000 370.0 0.993 0.993 0.993 -0.000 -0.000 0.000 3/30000 380.0 0.968 0.968 0.968 -0.000 -0.000 0.000 3/30000 390.0 0.944 0.944 0.944 -0.000 -0.000 0.000 3/30000 400.0 0.921 0.921 0.921 -0.000 -0.000 0.000 3/30000 410.0 0.899 0.899 0.899 -0.000 -0.000 0.000 3/30000 420.0 0.878 0.878 0.878 -0.000 -0.000 0.000 3/30000 430.0 0.858 0.858 0.858 -0.000 -0.000 0.000 3/30000 440.0 0.839 0.839 0.839 -0.000 -0.000 0.000 3/30000 450.0 0.821 0.821 0.821 -0.000 -0.000 0.000 3/30000 460.0 0.804 0.804 0.804 -0.000 -0.000 0.000 3/30000 470.0 0.787 0.787 0.787 -0.000 -0.000 0.000 3/30000 480.0 0.771 0.771 0.771 -0.000 -0.000 0.000 3/30000 490.0 0.756 0.756 0.756 -0.000 -0.000 0.000 3/30000 500.0 0.741 0.741 0.741 -0.000 -0.000 0.000 3/30000 510.0 0.727 0.727 0.727 -0.000 -0.000 0.000 3/30000 520.0 0.713 0.713 0.713 -0.000 -0.000 0.000 3/30000 530.0 0.700 0.700 0.700 -0.000 -0.000 0.000 3/30000 540.0 0.687 0.687 0.687 -0.000 -0.000 0.000 3/30000 550.0 0.675 0.675 0.675 -0.000 -0.000 0.000 3/30000 560.0 0.663 0.663 0.663 -0.000 -0.000 0.000 3/30000 570.0 0.652 0.652 0.652 -0.000 -0.000 0.000 3/30000 580.0 0.641 0.641 0.641 -0.000 -0.000 0.000 3/30000 590.0 0.630 0.630 0.630 -0.000 -0.000 0.000 3/30000 600.0 0.620 0.620 0.620 -0.000 -0.000 0.000 3/30000 610.0 0.610 0.610 0.610 -0.000 -0.000 0.000 3/30000 620.0 0.600 0.600 0.600 -0.000 -0.000 0.000 3/30000 630.0 0.591 0.591 0.591 -0.000 -0.000 0.000 3/30000 640.0 0.582 0.582 0.582 -0.000 -0.000 0.000 3/30000 650.0 0.573 0.573 0.573 -0.000 -0.000 0.000 3/30000 660.0 0.564 0.564 0.564 -0.000 -0.000 0.000 3/30000 670.0 0.556 0.556 0.556 -0.000 -0.000 0.000 3/30000 680.0 0.548 0.548 0.548 -0.000 -0.000 0.000 3/30000 690.0 0.540 0.540 0.540 -0.000 -0.000 0.000 3/30000 700.0 0.533 0.533 0.533 -0.000 -0.000 0.000 3/30000 710.0 0.525 0.525 0.525 -0.000 -0.000 0.000 3/30000 720.0 0.518 0.518 0.518 -0.000 -0.000 0.000 3/30000 730.0 0.511 0.511 0.511 -0.000 -0.000 0.000 3/30000 740.0 0.504 0.504 0.504 -0.000 -0.000 0.000 3/30000 750.0 0.497 0.497 0.497 -0.000 -0.000 0.000 3/30000 760.0 0.491 0.491 0.491 -0.000 -0.000 0.000 3/30000 770.0 0.485 0.485 0.485 -0.000 -0.000 0.000 3/30000 780.0 0.479 0.479 0.479 -0.000 -0.000 0.000 3/30000 790.0 0.473 0.473 0.473 -0.000 -0.000 0.000 3/30000 800.0 0.467 0.467 0.467 -0.000 -0.000 0.000 3/30000 810.0 0.461 0.461 0.461 -0.000 -0.000 0.000 3/30000 820.0 0.455 0.455 0.455 -0.000 -0.000 0.000 3/30000 830.0 0.450 0.450 0.450 -0.000 -0.000 0.000 3/30000 840.0 0.445 0.445 0.445 -0.000 -0.000 0.000 3/30000 850.0 0.440 0.440 0.440 -0.000 -0.000 0.000 3/30000 860.0 0.434 0.434 0.434 -0.000 -0.000 0.000 3/30000 870.0 0.430 0.430 0.430 -0.000 -0.000 0.000 3/30000 880.0 0.425 0.425 0.425 -0.000 -0.000 0.000 3/30000 890.0 0.420 0.420 0.420 -0.000 -0.000 0.000 3/30000 900.0 0.415 0.415 0.415 -0.000 -0.000 0.000 3/30000 910.0 0.411 0.411 0.411 -0.000 -0.000 0.000 3/30000 920.0 0.406 0.406 0.406 -0.000 -0.000 0.000 3/30000 930.0 0.402 0.402 0.402 -0.000 -0.000 0.000 3/30000 940.0 0.398 0.398 0.398 -0.000 -0.000 0.000 3/30000 950.0 0.394 0.394 0.394 -0.000 -0.000 0.000 3/30000 960.0 0.390 0.390 0.390 -0.000 -0.000 0.000 3/30000 970.0 0.386 0.386 0.386 -0.000 -0.000 0.000 3/30000 980.0 0.382 0.382 0.382 -0.000 -0.000 0.000 3/30000 990.0 0.378 0.378 0.378 -0.000 -0.000 0.000 3/30000 1000.0 0.374 0.374 0.374 -0.000 -0.000 0.000 3/30000 Thermal conductivity related properties were written into "kappa-m101010.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 21:22:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|