----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 21:57:19]------------------------- 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 4.199599245000000 4.199599245000000 b 4.199599245000000 0.000000000000000 4.199599245000000 c 4.199599245000000 4.199599245000000 0.000000000000000 Atomic positions (fractional): *1 O 0.26193847658358 0.73806152341642 0.73806152341642 15.999 2 O 0.26193847658358 0.26193847658358 0.73806152341642 15.999 3 O 0.73806152341642 0.73806152341642 0.26193847658358 15.999 4 O 0.73806152341642 0.26193847658357 0.73806152341642 15.999 5 O 0.73806152341642 0.26193847658357 0.26193847658357 15.999 6 O 0.26193847658358 0.73806152341642 0.26193847658358 15.999 *7 Sb 0.50000000000000 0.50000000000000 0.50000000000000 121.760 *8 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 9 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 *10 Ho 0.00000000000000 0.00000000000000 0.00000000000000 164.930 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.399198490000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.399198490000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.399198490000000 Atomic positions (fractional): *1 O 0.73806152341642 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.76193847658358 15.999 > 2 3 O 0.00000000000000 0.00000000000000 0.73806152341642 15.999 > 3 4 O 0.50000000000000 0.23806152341643 0.00000000000000 15.999 > 4 5 O 0.26193847658357 0.00000000000000 0.00000000000000 15.999 > 5 6 O 0.50000000000000 0.76193847658358 0.00000000000000 15.999 > 6 7 O 0.73806152341642 0.50000000000000 0.50000000000000 15.999 > 1 8 O 0.50000000000000 0.50000000000000 0.26193847658357 15.999 > 2 9 O 0.00000000000000 0.50000000000000 0.23806152341643 15.999 > 3 10 O 0.50000000000000 0.73806152341642 0.50000000000000 15.999 > 4 11 O 0.26193847658357 0.50000000000000 0.50000000000000 15.999 > 5 12 O 0.50000000000000 0.26193847658357 0.50000000000000 15.999 > 6 13 O 0.23806152341643 0.00000000000000 0.50000000000000 15.999 > 1 14 O 0.00000000000000 0.00000000000000 0.26193847658357 15.999 > 2 15 O 0.50000000000000 0.00000000000000 0.23806152341643 15.999 > 3 16 O 0.00000000000000 0.23806152341643 0.50000000000000 15.999 > 4 17 O 0.76193847658358 0.00000000000000 0.50000000000000 15.999 > 5 18 O 0.00000000000000 0.76193847658358 0.50000000000000 15.999 > 6 19 O 0.23806152341643 0.50000000000000 0.00000000000000 15.999 > 1 20 O 0.00000000000000 0.50000000000000 0.76193847658358 15.999 > 2 21 O 0.50000000000000 0.50000000000000 0.73806152341642 15.999 > 3 22 O 0.00000000000000 0.73806152341642 0.00000000000000 15.999 > 4 23 O 0.76193847658358 0.50000000000000 0.00000000000000 15.999 > 5 24 O 0.00000000000000 0.26193847658357 0.00000000000000 15.999 > 6 *25 Sb 0.50000000000000 0.00000000000000 0.00000000000000 121.760 > 7 26 Sb 0.50000000000000 0.50000000000000 0.50000000000000 121.760 > 7 27 Sb 0.00000000000000 0.00000000000000 0.50000000000000 121.760 > 7 28 Sb 0.00000000000000 0.50000000000000 0.00000000000000 121.760 > 7 *29 Ba 0.25000000000000 0.75000000000000 0.75000000000000 137.327 > 8 30 Ba 0.25000000000000 0.25000000000000 0.75000000000000 137.327 > 9 31 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 > 8 32 Ba 0.25000000000000 0.75000000000000 0.25000000000000 137.327 > 9 33 Ba 0.75000000000000 0.75000000000000 0.25000000000000 137.327 > 8 34 Ba 0.75000000000000 0.25000000000000 0.25000000000000 137.327 > 9 35 Ba 0.75000000000000 0.25000000000000 0.75000000000000 137.327 > 8 36 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 > 9 *37 Ho 0.00000000000000 0.00000000000000 0.00000000000000 164.930 > 10 38 Ho 0.00000000000000 0.50000000000000 0.50000000000000 164.930 > 10 39 Ho 0.50000000000000 0.00000000000000 0.50000000000000 164.930 > 10 40 Ho 0.50000000000000 0.50000000000000 0.00000000000000 164.930 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.399198490000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.399198490000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.399198490000000 Atomic positions (fractional): *1 O 0.73806152341642 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.76193847658358 15.999 > 2 3 O 0.00000000000000 0.00000000000000 0.73806152341642 15.999 > 3 4 O 0.50000000000000 0.23806152341643 0.00000000000000 15.999 > 4 5 O 0.26193847658357 0.00000000000000 0.00000000000000 15.999 > 5 6 O 0.50000000000000 0.76193847658358 0.00000000000000 15.999 > 6 7 O 0.73806152341642 0.50000000000000 0.50000000000000 15.999 > 1 8 O 0.50000000000000 0.50000000000000 0.26193847658357 15.999 > 2 9 O 0.00000000000000 0.50000000000000 0.23806152341643 15.999 > 3 10 O 0.50000000000000 0.73806152341642 0.50000000000000 15.999 > 4 11 O 0.26193847658357 0.50000000000000 0.50000000000000 15.999 > 5 12 O 0.50000000000000 0.26193847658357 0.50000000000000 15.999 > 6 13 O 0.23806152341643 0.00000000000000 0.50000000000000 15.999 > 1 14 O 0.00000000000000 0.00000000000000 0.26193847658357 15.999 > 2 15 O 0.50000000000000 0.00000000000000 0.23806152341643 15.999 > 3 16 O 0.00000000000000 0.23806152341643 0.50000000000000 15.999 > 4 17 O 0.76193847658358 0.00000000000000 0.50000000000000 15.999 > 5 18 O 0.00000000000000 0.76193847658358 0.50000000000000 15.999 > 6 19 O 0.23806152341643 0.50000000000000 0.00000000000000 15.999 > 1 20 O 0.00000000000000 0.50000000000000 0.76193847658358 15.999 > 2 21 O 0.50000000000000 0.50000000000000 0.73806152341642 15.999 > 3 22 O 0.00000000000000 0.73806152341642 0.00000000000000 15.999 > 4 23 O 0.76193847658358 0.50000000000000 0.00000000000000 15.999 > 5 24 O 0.00000000000000 0.26193847658357 0.00000000000000 15.999 > 6 *25 Sb 0.50000000000000 0.00000000000000 0.00000000000000 121.760 > 7 26 Sb 0.50000000000000 0.50000000000000 0.50000000000000 121.760 > 7 27 Sb 0.00000000000000 0.00000000000000 0.50000000000000 121.760 > 7 28 Sb 0.00000000000000 0.50000000000000 0.00000000000000 121.760 > 7 *29 Ba 0.25000000000000 0.75000000000000 0.75000000000000 137.327 > 8 30 Ba 0.25000000000000 0.25000000000000 0.75000000000000 137.327 > 9 31 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 > 8 32 Ba 0.25000000000000 0.75000000000000 0.25000000000000 137.327 > 9 33 Ba 0.75000000000000 0.75000000000000 0.25000000000000 137.327 > 8 34 Ba 0.75000000000000 0.25000000000000 0.25000000000000 137.327 > 9 35 Ba 0.75000000000000 0.25000000000000 0.75000000000000 137.327 > 8 36 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 > 9 *37 Ho 0.00000000000000 0.00000000000000 0.00000000000000 164.930 > 10 38 Ho 0.00000000000000 0.50000000000000 0.50000000000000 164.930 > 10 39 Ho 0.50000000000000 0.00000000000000 0.50000000000000 164.930 > 10 40 Ho 0.50000000000000 0.50000000000000 0.00000000000000 164.930 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.3190179 0.0000000 0.0000000 0.0000000 4.3190179 0.0000000 0.0000000 0.0000000 4.3190179 -------------------------- Born effective charges -------------------------- 1 O -3.3808879 0.0000000 0.0000000 0.0000000 -1.9776751 0.0000000 0.0000000 0.0000000 -1.9776751 2 O -1.9776751 0.0000000 0.0000000 0.0000000 -1.9776751 0.0000000 0.0000000 0.0000000 -3.3808879 3 O -1.9776751 0.0000000 0.0000000 0.0000000 -1.9776751 0.0000000 0.0000000 0.0000000 -3.3808879 4 O -1.9776751 0.0000000 0.0000000 0.0000000 -3.3808879 0.0000000 0.0000000 0.0000000 -1.9776751 5 O -3.3808879 0.0000000 0.0000000 0.0000000 -1.9776751 0.0000000 0.0000000 0.0000000 -1.9776751 6 O -1.9776751 0.0000000 0.0000000 0.0000000 -3.3808879 0.0000000 0.0000000 0.0000000 -1.9776751 7 Sb 4.9324789 0.0000000 0.0000000 0.0000000 4.9324789 0.0000000 0.0000000 0.0000000 4.9324789 8 Ba 2.7362945 0.0000000 0.0000000 0.0000000 2.7362945 0.0000000 0.0000000 0.0000000 2.7362945 9 Ba 2.7362945 0.0000000 0.0000000 0.0000000 2.7362945 0.0000000 0.0000000 0.0000000 2.7362945 10 Ho 4.2674082 0.0000000 0.0000000 0.0000000 4.2674082 0.0000000 0.0000000 0.0000000 4.2674082 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 120/120 Permutation basis: 2352/2352 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 70 Number of blocks in projector: 70 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 56 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 14 Use standard eigh solver. Tree of FC basis block matrices: - (70, 65), data: False |-- (14, 14), data: True |-- (56, 51), data: True ----- Solver_atoms: 1 -- 40 / 40 Time (Solver_compr_matrix_reshape): 0.000 Solver_block: 80 / 80 - Time: 0.011 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.012 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) 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 (zz) 0.00000000 (zz) 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 21:57:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 21:57:21]------------------------- 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 4.199599245000000 4.199599245000000 b 4.199599245000000 0.000000000000000 4.199599245000000 c 4.199599245000000 4.199599245000000 0.000000000000000 Atomic positions (fractional): 1 O 0.26193847658358 0.73806152341642 0.73806152341642 15.999 2 O 0.26193847658358 0.26193847658358 0.73806152341642 15.999 3 O 0.73806152341642 0.73806152341642 0.26193847658358 15.999 4 O 0.73806152341642 0.26193847658357 0.73806152341642 15.999 5 O 0.73806152341642 0.26193847658357 0.26193847658357 15.999 6 O 0.26193847658358 0.73806152341642 0.26193847658358 15.999 7 Sb 0.50000000000000 0.50000000000000 0.50000000000000 121.760 8 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 9 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 10 Ho 0.00000000000000 0.00000000000000 0.00000000000000 164.930 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.399198490000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.399198490000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.399198490000000 Atomic positions (fractional): 1 O 0.73806152341642 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.76193847658358 15.999 > 2 3 O 0.00000000000000 0.00000000000000 0.73806152341642 15.999 > 3 4 O 0.50000000000000 0.23806152341643 0.00000000000000 15.999 > 4 5 O 0.26193847658357 0.00000000000000 0.00000000000000 15.999 > 5 6 O 0.50000000000000 0.76193847658358 0.00000000000000 15.999 > 6 7 O 0.73806152341642 0.50000000000000 0.50000000000000 15.999 > 1 8 O 0.50000000000000 0.50000000000000 0.26193847658357 15.999 > 2 9 O 0.00000000000000 0.50000000000000 0.23806152341643 15.999 > 3 10 O 0.50000000000000 0.73806152341642 0.50000000000000 15.999 > 4 11 O 0.26193847658357 0.50000000000000 0.50000000000000 15.999 > 5 12 O 0.50000000000000 0.26193847658357 0.50000000000000 15.999 > 6 13 O 0.23806152341643 0.00000000000000 0.50000000000000 15.999 > 1 14 O 0.00000000000000 0.00000000000000 0.26193847658357 15.999 > 2 15 O 0.50000000000000 0.00000000000000 0.23806152341643 15.999 > 3 16 O 0.00000000000000 0.23806152341643 0.50000000000000 15.999 > 4 17 O 0.76193847658358 0.00000000000000 0.50000000000000 15.999 > 5 18 O 0.00000000000000 0.76193847658358 0.50000000000000 15.999 > 6 19 O 0.23806152341643 0.50000000000000 0.00000000000000 15.999 > 1 20 O 0.00000000000000 0.50000000000000 0.76193847658358 15.999 > 2 21 O 0.50000000000000 0.50000000000000 0.73806152341642 15.999 > 3 22 O 0.00000000000000 0.73806152341642 0.00000000000000 15.999 > 4 23 O 0.76193847658358 0.50000000000000 0.00000000000000 15.999 > 5 24 O 0.00000000000000 0.26193847658357 0.00000000000000 15.999 > 6 25 Sb 0.50000000000000 0.00000000000000 0.00000000000000 121.760 > 25 26 Sb 0.50000000000000 0.50000000000000 0.50000000000000 121.760 > 25 27 Sb 0.00000000000000 0.00000000000000 0.50000000000000 121.760 > 25 28 Sb 0.00000000000000 0.50000000000000 0.00000000000000 121.760 > 25 29 Ba 0.25000000000000 0.75000000000000 0.75000000000000 137.327 > 29 30 Ba 0.25000000000000 0.25000000000000 0.75000000000000 137.327 > 30 31 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 > 29 32 Ba 0.25000000000000 0.75000000000000 0.25000000000000 137.327 > 30 33 Ba 0.75000000000000 0.75000000000000 0.25000000000000 137.327 > 29 34 Ba 0.75000000000000 0.25000000000000 0.25000000000000 137.327 > 30 35 Ba 0.75000000000000 0.25000000000000 0.75000000000000 137.327 > 29 36 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 > 30 37 Ho 0.00000000000000 0.00000000000000 0.00000000000000 164.930 > 37 38 Ho 0.00000000000000 0.50000000000000 0.50000000000000 164.930 > 37 39 Ho 0.50000000000000 0.00000000000000 0.50000000000000 164.930 > 37 40 Ho 0.50000000000000 0.50000000000000 0.00000000000000 164.930 > 37 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.3190179 0.0000000 0.0000000 0.0000000 4.3190179 0.0000000 0.0000000 0.0000000 4.3190179 -------------------------- Born effective charges -------------------------- 1 O -3.3808879 0.0000000 0.0000000 0.0000000 -1.9776751 0.0000000 0.0000000 0.0000000 -1.9776751 2 O -1.9776751 0.0000000 0.0000000 0.0000000 -1.9776751 0.0000000 0.0000000 0.0000000 -3.3808879 3 O -1.9776751 0.0000000 0.0000000 0.0000000 -1.9776751 0.0000000 0.0000000 0.0000000 -3.3808879 4 O -1.9776751 0.0000000 0.0000000 0.0000000 -3.3808879 0.0000000 0.0000000 0.0000000 -1.9776751 5 O -3.3808879 0.0000000 0.0000000 0.0000000 -1.9776751 0.0000000 0.0000000 0.0000000 -1.9776751 6 O -1.9776751 0.0000000 0.0000000 0.0000000 -3.3808879 0.0000000 0.0000000 0.0000000 -1.9776751 7 Sb 4.9324789 0.0000000 0.0000000 0.0000000 4.9324789 0.0000000 0.0000000 0.0000000 4.9324789 8 Ba 2.7362945 0.0000000 0.0000000 0.0000000 2.7362945 0.0000000 0.0000000 0.0000000 2.7362945 9 Ba 2.7362945 0.0000000 0.0000000 0.0000000 2.7362945 0.0000000 0.0000000 0.0000000 2.7362945 10 Ho 4.2674082 0.0000000 0.0000000 0.0000000 4.2674082 0.0000000 0.0000000 0.0000000 4.2674082 ---------------------------------------------------------------------------- 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): [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 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[ 37, 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: 0.00000031 (zzz) 0.00000031 (zzz) 0.00000031 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) 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 21:57:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 21:57:23]------------------------- 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 4.199599245000000 4.199599245000000 b 4.199599245000000 0.000000000000000 4.199599245000000 c 4.199599245000000 4.199599245000000 0.000000000000000 Atomic positions (fractional): 1 O 0.26193847658358 0.73806152341642 0.73806152341642 15.999 2 O 0.26193847658358 0.26193847658358 0.73806152341642 15.999 3 O 0.73806152341642 0.73806152341642 0.26193847658358 15.999 4 O 0.73806152341642 0.26193847658357 0.73806152341642 15.999 5 O 0.73806152341642 0.26193847658357 0.26193847658357 15.999 6 O 0.26193847658358 0.73806152341642 0.26193847658358 15.999 7 Sb 0.50000000000000 0.50000000000000 0.50000000000000 121.760 8 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 9 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 10 Ho 0.00000000000000 0.00000000000000 0.00000000000000 164.930 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.399198490000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.399198490000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.399198490000000 Atomic positions (fractional): 1 O 0.73806152341642 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.76193847658358 15.999 > 2 3 O 0.00000000000000 0.00000000000000 0.73806152341642 15.999 > 3 4 O 0.50000000000000 0.23806152341643 0.00000000000000 15.999 > 4 5 O 0.26193847658357 0.00000000000000 0.00000000000000 15.999 > 5 6 O 0.50000000000000 0.76193847658358 0.00000000000000 15.999 > 6 7 O 0.73806152341642 0.50000000000000 0.50000000000000 15.999 > 1 8 O 0.50000000000000 0.50000000000000 0.26193847658357 15.999 > 2 9 O 0.00000000000000 0.50000000000000 0.23806152341643 15.999 > 3 10 O 0.50000000000000 0.73806152341642 0.50000000000000 15.999 > 4 11 O 0.26193847658357 0.50000000000000 0.50000000000000 15.999 > 5 12 O 0.50000000000000 0.26193847658357 0.50000000000000 15.999 > 6 13 O 0.23806152341643 0.00000000000000 0.50000000000000 15.999 > 1 14 O 0.00000000000000 0.00000000000000 0.26193847658357 15.999 > 2 15 O 0.50000000000000 0.00000000000000 0.23806152341643 15.999 > 3 16 O 0.00000000000000 0.23806152341643 0.50000000000000 15.999 > 4 17 O 0.76193847658358 0.00000000000000 0.50000000000000 15.999 > 5 18 O 0.00000000000000 0.76193847658358 0.50000000000000 15.999 > 6 19 O 0.23806152341643 0.50000000000000 0.00000000000000 15.999 > 1 20 O 0.00000000000000 0.50000000000000 0.76193847658358 15.999 > 2 21 O 0.50000000000000 0.50000000000000 0.73806152341642 15.999 > 3 22 O 0.00000000000000 0.73806152341642 0.00000000000000 15.999 > 4 23 O 0.76193847658358 0.50000000000000 0.00000000000000 15.999 > 5 24 O 0.00000000000000 0.26193847658357 0.00000000000000 15.999 > 6 25 Sb 0.50000000000000 0.00000000000000 0.00000000000000 121.760 > 25 26 Sb 0.50000000000000 0.50000000000000 0.50000000000000 121.760 > 25 27 Sb 0.00000000000000 0.00000000000000 0.50000000000000 121.760 > 25 28 Sb 0.00000000000000 0.50000000000000 0.00000000000000 121.760 > 25 29 Ba 0.25000000000000 0.75000000000000 0.75000000000000 137.327 > 29 30 Ba 0.25000000000000 0.25000000000000 0.75000000000000 137.327 > 30 31 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 > 29 32 Ba 0.25000000000000 0.75000000000000 0.25000000000000 137.327 > 30 33 Ba 0.75000000000000 0.75000000000000 0.25000000000000 137.327 > 29 34 Ba 0.75000000000000 0.25000000000000 0.25000000000000 137.327 > 30 35 Ba 0.75000000000000 0.25000000000000 0.75000000000000 137.327 > 29 36 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 > 30 37 Ho 0.00000000000000 0.00000000000000 0.00000000000000 164.930 > 37 38 Ho 0.00000000000000 0.50000000000000 0.50000000000000 164.930 > 37 39 Ho 0.50000000000000 0.00000000000000 0.50000000000000 164.930 > 37 40 Ho 0.50000000000000 0.50000000000000 0.00000000000000 164.930 > 37 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.3190179 0.0000000 0.0000000 0.0000000 4.3190179 0.0000000 0.0000000 0.0000000 4.3190179 -------------------------- Born effective charges -------------------------- 1 O -3.3808879 0.0000000 0.0000000 0.0000000 -1.9776751 0.0000000 0.0000000 0.0000000 -1.9776751 2 O -1.9776751 0.0000000 0.0000000 0.0000000 -1.9776751 0.0000000 0.0000000 0.0000000 -3.3808879 3 O -1.9776751 0.0000000 0.0000000 0.0000000 -1.9776751 0.0000000 0.0000000 0.0000000 -3.3808879 4 O -1.9776751 0.0000000 0.0000000 0.0000000 -3.3808879 0.0000000 0.0000000 0.0000000 -1.9776751 5 O -3.3808879 0.0000000 0.0000000 0.0000000 -1.9776751 0.0000000 0.0000000 0.0000000 -1.9776751 6 O -1.9776751 0.0000000 0.0000000 0.0000000 -3.3808879 0.0000000 0.0000000 0.0000000 -1.9776751 7 Sb 4.9324789 0.0000000 0.0000000 0.0000000 4.9324789 0.0000000 0.0000000 0.0000000 4.9324789 8 Ba 2.7362945 0.0000000 0.0000000 0.0000000 2.7362945 0.0000000 0.0000000 0.0000000 2.7362945 9 Ba 2.7362945 0.0000000 0.0000000 0.0000000 2.7362945 0.0000000 0.0000000 0.0000000 2.7362945 10 Ho 4.2674082 0.0000000 0.0000000 0.0000000 4.2674082 0.0000000 0.0000000 0.0000000 4.2674082 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000031 (zzz) 0.00000031 (zzz) 0.00000031 (zzz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 10 10 10 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.78, Number of G-points: 307, Lambda: 0.17 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: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 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 0.523 ( 0.000 0.000 0.000) 0.000 0.523 ( 0.000 0.000 0.000) 0.000 0.523 ( 0.000 0.000 0.000) 0.000 3.016 ( 0.000 0.000 0.000) 0.000 3.016 ( 0.000 0.000 0.000) 0.000 3.016 ( 0.000 0.000 0.000) 0.000 3.208 ( 0.000 0.000 0.000) 0.000 3.208 ( 0.000 0.000 0.000) 0.000 3.208 ( 0.000 0.000 0.000) 0.000 5.643 ( 0.000 0.000 0.000) 0.000 5.643 ( 0.000 0.000 0.000) 0.000 5.643 ( 0.000 0.000 0.000) 0.000 6.750 ( 0.000 0.000 0.000) 0.000 6.750 ( 0.000 0.000 0.000) 0.000 6.750 ( 0.000 0.000 0.000) 0.000 9.373 ( 0.000 0.000 0.000) 0.000 9.373 ( 0.000 0.000 0.000) 0.000 9.373 ( 0.000 0.000 0.000) 0.000 10.658 ( 0.000 0.000 0.000) 0.000 10.658 ( 0.000 0.000 0.000) 0.000 10.658 ( 0.000 0.000 0.000) 0.000 17.538 ( 0.000 0.000 0.000) 0.000 17.538 ( 0.000 0.000 0.000) 0.000 18.422 ( 0.000 0.000 0.000) 0.000 18.422 ( 0.000 0.000 0.000) 0.000 18.422 ( 0.000 0.000 0.000) 0.000 22.624 ( 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: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 0.00e+00 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.644 ( -20.141 20.141 20.141) 34.884 0.644 ( -20.141 20.141 20.141) 34.884 1.129 ( -30.715 30.715 30.715) 53.201 1.399 ( -32.957 32.957 32.957) 57.083 1.410 ( -31.860 31.860 31.860) 55.184 1.410 ( -31.860 31.860 31.860) 55.184 2.969 ( 2.498 -2.498 -2.498) 4.327 2.998 ( 0.986 -0.986 -0.986) 1.708 2.998 ( 0.986 -0.986 -0.986) 1.708 3.272 ( -3.527 3.527 3.527) 6.109 3.272 ( -3.527 3.527 3.527) 6.109 3.806 ( 1.380 -1.380 -1.380) 2.391 5.624 ( 1.169 -1.169 -1.169) 2.025 5.624 ( 1.169 -1.169 -1.169) 2.025 6.733 ( 1.014 -1.014 -1.014) 1.756 6.844 ( -5.111 5.111 5.111) 8.852 6.844 ( -5.111 5.111 5.111) 8.852 7.142 ( 4.867 -4.867 -4.867) 8.430 9.352 ( 1.029 -1.029 -1.029) 1.783 9.352 ( 1.029 -1.029 -1.029) 1.783 10.649 ( 0.584 -0.584 -0.584) 1.011 10.649 ( 0.584 -0.584 -0.584) 1.011 10.766 ( -5.817 5.817 5.817) 10.076 12.191 ( -1.082 1.082 1.082) 1.874 17.560 ( -1.179 1.179 1.179) 2.042 17.560 ( -1.179 1.179 1.179) 2.042 18.415 ( 0.394 -0.394 -0.394) 0.683 18.415 ( 0.394 -0.394 -0.394) 0.683 21.226 ( -1.241 1.241 1.241) 2.150 22.595 ( 1.609 -1.609 -1.609) 2.787 ======================= Grid point 2 (3/47) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 0.00e+00 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.306 ( -16.808 16.808 16.808) 29.113 1.306 ( -16.808 16.808 16.808) 29.113 2.143 ( -24.753 24.753 24.753) 42.873 2.524 ( -29.461 29.461 29.461) 51.028 2.524 ( -29.461 29.461 29.461) 51.028 2.565 ( -31.344 31.344 31.344) 54.289 2.861 ( 2.916 -2.916 -2.916) 5.051 2.948 ( 1.767 -1.767 -1.767) 3.060 2.948 ( 1.767 -1.767 -1.767) 3.060 3.455 ( -6.596 6.596 6.596) 11.424 3.455 ( -6.596 6.596 6.596) 11.424 3.763 ( 0.118 -0.118 -0.118) 0.204 5.550 ( 3.078 -3.078 -3.078) 5.331 5.550 ( 3.078 -3.078 -3.078) 5.331 6.671 ( 2.522 -2.522 -2.522) 4.369 6.895 ( 8.819 -8.819 -8.819) 15.275 7.086 ( -7.781 7.781 7.781) 13.477 7.086 ( -7.781 7.781 7.781) 13.477 9.320 ( 0.378 -0.378 -0.378) 0.655 9.320 ( 0.378 -0.378 -0.378) 0.655 10.606 ( 1.957 -1.957 -1.957) 3.390 10.606 ( 1.957 -1.957 -1.957) 3.390 11.045 ( -9.359 9.359 9.359) 16.210 12.236 ( -1.234 1.234 1.234) 2.137 17.615 ( -1.798 1.798 1.798) 3.114 17.615 ( -1.798 1.798 1.798) 3.114 18.397 ( 0.523 -0.523 -0.523) 0.905 18.397 ( 0.523 -0.523 -0.523) 0.905 21.295 ( -2.661 2.661 2.661) 4.610 22.508 ( 3.245 -3.245 -3.245) 5.620 ======================= Grid point 3 (4/47) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 0.00e+00 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.837 ( -12.902 12.902 12.902) 22.347 1.837 ( -12.902 12.902 12.902) 22.347 2.646 ( -1.237 1.237 1.237) 2.142 2.858 ( 2.955 -2.955 -2.955) 5.117 2.858 ( 2.955 -2.955 -2.955) 5.117 2.893 ( -5.017 5.017 5.017) 8.690 3.472 ( -22.595 22.595 22.595) 39.136 3.472 ( -22.595 22.595 22.595) 39.136 3.595 ( -25.815 25.815 25.815) 44.714 3.733 ( -8.731 8.731 8.731) 15.122 3.733 ( -8.731 8.731 8.731) 15.122 3.937 ( -12.078 12.078 12.078) 20.919 5.405 ( 4.929 -4.929 -4.929) 8.537 5.405 ( 4.929 -4.929 -4.929) 8.537 6.521 ( 11.997 -11.997 -11.997) 20.780 6.547 ( 4.466 -4.466 -4.466) 7.735 7.346 ( -6.089 6.089 6.089) 10.546 7.346 ( -6.089 6.089 6.089) 10.546 9.356 ( -2.725 2.725 2.725) 4.719 9.356 ( -2.725 2.725 2.725) 4.719 10.500 ( 4.042 -4.042 -4.042) 7.002 10.500 ( 4.042 -4.042 -4.042) 7.002 11.400 ( -10.037 10.037 10.037) 17.384 12.263 ( -0.017 0.017 0.017) 0.029 17.678 ( -1.610 1.610 1.610) 2.788 17.678 ( -1.610 1.610 1.610) 2.788 18.381 ( 0.326 -0.326 -0.326) 0.565 18.381 ( 0.326 -0.326 -0.326) 0.565 21.416 ( -4.079 4.079 4.079) 7.065 22.366 ( 4.643 -4.643 -4.643) 8.042 ======================= Grid point 4 (5/47) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 0.00e+00 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.230 ( -9.127 9.127 9.127) 15.809 2.230 ( -9.127 9.127 9.127) 15.809 2.637 ( -0.105 0.105 0.105) 0.182 2.728 ( 4.326 -4.326 -4.326) 7.492 2.728 ( 4.326 -4.326 -4.326) 7.492 2.917 ( 2.385 -2.385 -2.385) 4.131 4.048 ( -8.386 8.386 8.386) 14.525 4.048 ( -8.386 8.386 8.386) 14.525 4.096 ( -11.494 11.494 11.494) 19.909 4.096 ( -11.494 11.494 11.494) 19.909 4.365 ( -16.454 16.454 16.454) 28.499 4.542 ( -18.616 18.616 18.616) 32.244 5.221 ( 4.782 -4.782 -4.782) 8.283 5.221 ( 4.782 -4.782 -4.782) 8.283 6.050 ( 13.963 -13.963 -13.963) 24.185 6.366 ( 5.111 -5.111 -5.111) 8.852 7.494 ( -2.231 2.231 2.231) 3.865 7.494 ( -2.231 2.231 2.231) 3.865 9.512 ( -5.434 5.434 5.434) 9.413 9.512 ( -5.434 5.434 5.434) 9.413 10.326 ( 5.268 -5.268 -5.268) 9.125 10.326 ( 5.268 -5.268 -5.268) 9.125 11.731 ( -8.028 8.028 8.028) 13.906 12.227 ( 2.033 -2.033 -2.033) 3.521 17.723 ( -0.868 0.868 0.868) 1.503 17.723 ( -0.868 0.868 0.868) 1.503 18.375 ( 0.070 -0.070 -0.070) 0.121 18.375 ( 0.070 -0.070 -0.070) 0.121 21.575 ( -4.474 4.474 4.474) 7.749 22.190 ( 4.810 -4.810 -4.810) 8.331 ======================= Grid point 5 (6/47) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 0.00e+00 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.456 ( -0.000 0.000 0.000) 0.000 2.456 ( -0.000 0.000 0.000) 0.000 2.587 ( 0.000 -0.000 -0.000) 0.000 2.587 ( 0.000 -0.000 -0.000) 0.000 2.653 ( -0.000 0.000 0.000) 0.000 2.849 ( 0.000 -0.000 -0.000) 0.000 4.247 ( 0.000 -0.000 -0.000) 0.000 4.247 ( 0.000 -0.000 -0.000) 0.000 4.272 ( -0.000 0.000 0.000) 0.000 4.272 ( -0.000 0.000 0.000) 0.000 4.681 ( -0.000 0.000 0.000) 0.000 5.003 ( 0.000 -0.000 -0.000) 0.000 5.123 ( -0.000 0.000 0.000) 0.000 5.123 ( -0.000 0.000 0.000) 0.000 5.681 ( -0.000 0.000 0.000) 0.000 6.254 ( -0.000 0.000 0.000) 0.000 7.528 ( -0.000 0.000 0.000) 0.000 7.528 ( -0.000 0.000 0.000) 0.000 9.644 ( 0.000 -0.000 -0.000) 0.000 9.644 ( 0.000 -0.000 -0.000) 0.000 10.202 ( -0.000 0.000 0.000) 0.000 10.202 ( -0.000 0.000 0.000) 0.000 11.908 ( -0.000 0.000 0.000) 0.000 12.160 ( 0.000 -0.000 -0.000) 0.000 17.739 ( -0.000 0.000 0.000) 0.000 17.739 ( -0.000 0.000 0.000) 0.000 18.374 ( -0.000 0.000 0.000) 0.000 18.374 ( -0.000 0.000 0.000) 0.000 21.678 ( 0.000 -0.000 -0.000) 0.000 22.082 ( -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: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 0.00e+00 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.681 ( 0.000 -0.000 30.727) 30.727 0.681 ( 0.000 -0.000 30.727) 30.727 0.975 ( 0.000 -0.000 28.164) 28.164 1.389 ( 0.000 -0.000 54.998) 54.998 1.812 ( 0.000 -0.000 66.750) 66.750 1.812 ( 0.000 -0.000 66.750) 66.750 2.963 ( -0.000 0.000 -4.375) 4.375 2.980 ( -0.000 0.000 -2.870) 2.870 2.980 ( -0.000 0.000 -2.870) 2.870 3.225 ( 0.000 -0.000 1.307) 1.307 3.225 ( 0.000 -0.000 1.307) 1.307 3.980 ( 0.000 -0.000 11.813) 11.813 5.654 ( 0.000 -0.000 0.947) 0.947 5.654 ( 0.000 -0.000 0.947) 0.947 6.812 ( 0.000 -0.000 5.104) 5.104 6.812 ( 0.000 -0.000 5.104) 5.104 6.855 ( 0.000 -0.000 8.490) 8.490 7.005 ( -0.000 0.000 -18.575) 18.575 9.350 ( -0.000 0.000 -1.697) 1.697 9.350 ( -0.000 0.000 -1.697) 1.697 10.662 ( 0.000 -0.000 0.066) 0.066 10.662 ( 0.000 -0.000 0.066) 0.066 10.779 ( 0.000 -0.000 9.817) 9.817 12.200 ( 0.000 -0.000 2.485) 2.485 17.545 ( 0.000 -0.000 0.582) 0.582 17.608 ( 0.000 -0.000 5.744) 5.744 18.417 ( -0.000 0.000 -0.410) 0.410 18.417 ( -0.000 0.000 -0.410) 0.410 21.205 ( 0.000 -0.000 0.050) 0.050 22.586 ( -0.000 0.000 -3.096) 3.096 ======================= Grid point 13 (8/47) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.162 ( -11.014 11.014 24.112) 28.705 1.212 ( -12.761 12.761 22.928) 29.178 1.783 ( -32.758 32.758 19.852) 50.401 2.135 ( -10.400 10.400 43.556) 45.973 2.717 ( -9.452 9.452 55.122) 56.720 2.730 ( -10.726 10.726 57.006) 58.990 2.869 ( 1.413 -1.413 -2.602) 3.281 2.941 ( 0.108 -0.108 -1.153) 1.163 2.952 ( 0.100 -0.100 -2.695) 2.699 3.299 ( -4.685 4.685 1.816) 6.869 3.330 ( -6.649 6.649 0.656) 9.425 4.050 ( 6.890 -6.890 18.546) 20.950 5.590 ( 5.022 -5.022 -0.893) 7.158 5.639 ( 2.470 -2.470 1.040) 3.644 6.776 ( -1.303 1.303 -23.520) 23.592 6.782 ( 5.332 -5.332 4.946) 9.018 6.960 ( -5.887 5.887 6.552) 10.595 7.092 ( -6.308 6.308 12.424) 15.295 9.318 ( 0.672 -0.672 -1.461) 1.743 9.324 ( 0.317 -0.317 -1.260) 1.337 10.620 ( 2.265 -2.265 -1.362) 3.481 10.641 ( 1.481 -1.481 -1.194) 2.411 11.001 ( -5.959 5.959 13.009) 15.500 12.241 ( -0.396 0.396 3.164) 3.213 17.572 ( -1.497 1.497 0.699) 2.230 17.679 ( 0.709 -0.709 7.480) 7.547 18.401 ( 0.678 -0.678 -0.610) 1.136 18.407 ( 0.373 -0.373 -0.471) 0.707 21.245 ( -2.904 2.904 0.523) 4.141 22.521 ( 1.709 -1.709 -4.533) 5.138 ======================= Grid point 14 (9/47) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.693 ( -11.975 11.975 17.327) 24.229 1.737 ( -11.282 11.282 15.963) 22.570 2.668 ( 0.747 -0.747 3.722) 3.869 2.778 ( -26.726 26.726 8.158) 38.666 2.840 ( -4.448 4.448 9.101) 11.064 2.881 ( -6.436 6.436 -0.036) 9.101 2.898 ( 0.150 -0.150 0.057) 0.220 3.476 ( -9.870 9.870 2.323) 14.151 3.531 ( -12.446 12.446 12.184) 21.407 3.641 ( -9.166 9.166 39.379) 41.458 3.679 ( -11.113 11.113 47.181) 49.730 4.177 ( 3.629 -3.629 25.860) 26.364 5.408 ( 6.017 -6.017 -6.864) 10.932 5.555 ( 5.446 -5.446 0.496) 7.718 6.487 ( 2.610 -2.610 -22.395) 22.698 6.684 ( 7.194 -7.194 3.637) 10.805 7.212 ( -7.398 7.398 7.145) 12.669 7.387 ( -4.890 4.890 12.244) 14.062 9.312 ( -1.538 1.538 0.087) 2.176 9.334 ( -1.677 1.677 1.495) 2.803 10.523 ( 3.229 -3.229 -4.137) 6.162 10.552 ( 3.541 -3.541 -3.842) 6.312 11.333 ( -7.836 7.836 13.775) 17.679 12.279 ( 0.389 -0.389 2.390) 2.453 17.625 ( -2.236 2.236 0.503) 3.202 17.746 ( 1.241 -1.241 7.357) 7.564 18.378 ( 0.410 -0.410 -0.729) 0.932 18.392 ( 0.429 -0.429 -0.260) 0.660 21.350 ( -4.633 4.633 1.968) 6.841 22.397 ( 3.368 -3.368 -5.888) 7.574 ======================= Grid point 15 (10/47) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.124 ( -8.716 8.716 9.195) 15.378 2.125 ( -9.458 9.458 12.002) 17.971 2.607 ( 0.320 -0.320 -3.946) 3.972 2.751 ( 2.687 -2.687 -4.968) 6.254 2.784 ( 2.977 -2.977 -3.989) 5.800 2.990 ( 3.037 -3.037 4.203) 6.009 3.669 ( -27.079 27.079 7.417) 39.008 3.768 ( -12.635 12.635 1.835) 17.962 4.027 ( -14.636 14.636 13.972) 24.973 4.230 ( -2.379 2.379 27.359) 27.565 4.387 ( -7.091 7.091 32.105) 33.635 4.493 ( -4.273 4.273 24.569) 25.301 5.178 ( 3.570 -3.570 -9.514) 10.771 5.394 ( 7.854 -7.854 -0.545) 11.121 6.124 ( 7.823 -7.823 -17.205) 20.455 6.535 ( 8.738 -8.738 4.192) 13.049 7.441 ( -4.235 4.235 7.114) 9.299 7.568 ( -0.160 0.160 7.197) 7.200 9.410 ( -5.624 5.624 1.751) 8.144 9.457 ( -4.970 4.970 5.353) 8.835 10.367 ( 4.419 -4.419 -6.300) 8.874 10.383 ( 5.159 -5.159 -6.619) 9.851 11.672 ( -7.201 7.201 11.982) 15.725 12.265 ( 2.302 -2.302 0.351) 3.274 17.682 ( -2.058 2.058 0.156) 2.915 17.788 ( 1.949 -1.949 5.823) 6.443 18.367 ( -0.103 0.103 -0.585) 0.603 18.382 ( 0.282 -0.282 0.048) 0.401 21.506 ( -5.510 5.510 3.397) 8.501 22.228 ( 4.281 -4.281 -6.722) 9.046 ======================= Grid point 16 (11/47) ======================= q-point: ( 0.50 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.367 ( -5.644 5.644 0.980) 8.041 2.421 ( -5.271 5.271 6.078) 9.618 2.562 ( 0.003 -0.003 -4.986) 4.986 2.615 ( 3.364 -3.364 -3.521) 5.919 2.675 ( 1.962 -1.962 -0.604) 2.839 2.937 ( 4.004 -4.004 4.466) 7.212 4.089 ( -11.091 11.091 2.275) 15.849 4.213 ( -11.582 11.582 3.672) 16.786 4.308 ( 5.419 -5.419 -4.163) 8.721 4.401 ( 0.845 -0.845 14.401) 14.451 4.732 ( 0.628 -0.628 11.553) 11.587 4.895 ( -9.768 9.768 7.267) 15.609 5.101 ( -0.826 0.826 1.716) 2.076 5.183 ( 7.226 -7.226 -3.300) 10.739 5.762 ( 7.852 -7.852 -5.257) 12.285 6.412 ( 7.286 -7.286 9.569) 14.061 7.578 ( 3.016 -3.016 1.419) 4.495 7.585 ( -0.179 0.179 8.832) 8.836 9.568 ( -5.069 5.069 -1.392) 7.302 9.634 ( -2.734 2.734 3.752) 5.388 10.198 ( 2.271 -2.271 -5.129) 6.051 10.205 ( 2.153 -2.153 -3.919) 4.963 11.925 ( -2.738 2.738 7.501) 8.441 12.185 ( 2.927 -2.927 -1.108) 4.285 17.723 ( -1.252 1.252 -0.029) 1.771 17.792 ( 2.456 -2.456 3.760) 5.118 18.367 ( -0.339 0.339 -0.416) 0.634 18.378 ( 0.213 -0.213 0.140) 0.332 21.660 ( -2.944 2.944 2.324) 4.769 22.069 ( 1.667 -1.667 -4.911) 5.447 ======================= Grid point 17 (12/47) ======================= q-point: (-0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.294 ( 5.812 -5.812 -9.477) 12.545 2.349 ( 7.422 -7.422 -5.490) 11.846 2.560 ( -3.333 3.333 -3.132) 5.659 2.683 ( -4.393 4.393 4.746) 7.818 2.714 ( -1.898 1.898 4.744) 5.451 2.943 ( 0.791 -0.791 5.572) 5.683 3.995 ( 6.816 -6.816 -18.502) 20.863 4.246 ( 2.886 -2.886 0.269) 4.090 4.283 ( 6.722 -6.722 0.627) 9.527 4.301 ( 14.800 -14.800 0.122) 20.931 4.588 ( 12.375 -12.375 -6.995) 18.847 4.778 ( 14.566 -14.566 -10.142) 22.960 5.078 ( -2.782 2.782 -2.359) 4.588 5.283 ( -4.405 4.405 12.509) 13.975 5.841 ( -11.408 11.408 6.363) 17.343 6.441 ( 2.199 -2.199 13.214) 13.575 7.485 ( 3.471 -3.471 -3.611) 6.094 7.656 ( 3.942 -3.942 9.533) 11.043 9.528 ( 2.388 -2.388 -8.436) 9.087 9.577 ( 5.419 -5.419 -4.632) 8.954 10.241 ( -5.637 5.637 2.626) 8.393 10.251 ( -5.399 5.399 3.129) 8.252 11.867 ( 8.456 -8.456 -2.369) 12.192 12.206 ( -2.273 2.273 2.840) 4.289 17.739 ( -0.068 0.068 -0.000) 0.096 17.763 ( 2.700 -2.700 1.778) 4.212 18.372 ( -0.355 0.355 -0.191) 0.537 18.374 ( 0.180 -0.180 0.004) 0.255 21.627 ( 4.083 -4.083 -3.588) 6.798 22.107 ( -5.474 5.474 1.678) 7.921 ======================= Grid point 18 (13/47) ======================= q-point: (-0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.962 ( 11.352 -11.352 -11.330) 19.650 2.050 ( 11.994 -11.994 -5.770) 17.917 2.616 ( -3.641 3.641 -0.779) 5.208 2.814 ( -1.918 1.918 2.696) 3.824 2.824 ( -3.475 3.475 2.914) 5.713 2.968 ( 3.070 -3.070 1.588) 4.623 3.597 ( 7.387 -7.387 -20.195) 22.737 3.760 ( 23.047 -23.047 -10.806) 34.338 3.795 ( 24.540 -24.540 -14.233) 37.510 4.029 ( 12.855 -12.855 -0.465) 18.186 4.139 ( 21.626 -21.626 -3.734) 30.811 4.256 ( 18.266 -18.266 -4.331) 26.193 5.212 ( -8.425 8.425 -0.509) 11.926 5.509 ( -0.842 0.842 13.875) 13.926 6.243 ( -16.610 16.610 1.327) 23.528 6.578 ( -0.817 0.817 10.871) 10.932 7.320 ( 4.498 -4.498 -8.557) 10.663 7.591 ( 9.402 -9.402 5.209) 14.281 9.370 ( 2.144 -2.144 -5.729) 6.482 9.394 ( 4.245 -4.245 -3.762) 7.085 10.419 ( -5.514 5.514 2.664) 8.240 10.439 ( -5.771 5.771 3.462) 8.866 11.575 ( 11.705 -11.705 -4.534) 17.164 12.267 ( -0.464 0.464 1.141) 1.316 17.708 ( 2.795 -2.795 0.243) 3.960 17.724 ( 1.372 -1.372 0.008) 1.940 18.372 ( -0.144 0.144 -0.073) 0.217 18.381 ( -0.428 0.428 0.235) 0.650 21.466 ( 4.613 -4.613 -4.131) 7.722 22.283 ( -6.110 6.110 2.765) 9.072 ======================= Grid point 19 (14/47) ======================= q-point: (-0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.492 ( 16.541 -16.541 -10.959) 25.833 1.640 ( 17.219 -17.219 -4.526) 24.769 2.567 ( 20.229 -20.229 -3.551) 28.827 2.744 ( 1.726 -1.726 -5.900) 6.385 2.900 ( 11.062 -11.062 -3.158) 15.959 2.918 ( 13.127 -13.127 -6.781) 19.764 2.921 ( 16.657 -16.657 -7.457) 24.708 2.933 ( 13.505 -13.505 -6.841) 20.288 3.340 ( 2.784 -2.784 -9.871) 10.627 3.408 ( 35.539 -35.539 -2.596) 50.327 3.715 ( 12.686 -12.686 -0.362) 17.945 3.935 ( 7.998 -7.998 3.389) 11.808 5.407 ( -7.451 7.451 0.002) 10.537 5.641 ( 0.901 -0.901 8.330) 8.427 6.629 ( -15.380 15.380 -0.968) 21.772 6.708 ( -0.478 0.478 7.598) 7.628 7.079 ( 5.722 -5.722 -9.864) 12.759 7.347 ( 12.778 -12.778 0.272) 18.073 9.311 ( 0.576 -0.576 -0.869) 1.192 9.314 ( -0.379 0.379 -0.896) 1.044 10.548 ( -3.538 3.538 0.917) 5.086 10.580 ( -3.359 3.359 1.667) 5.034 11.233 ( 12.401 -12.401 -3.490) 17.881 12.260 ( 1.229 -1.229 -0.162) 1.745 17.642 ( 2.588 -2.588 -0.367) 3.679 17.676 ( 2.522 -2.522 -0.061) 3.567 18.381 ( -0.635 0.635 -0.001) 0.899 18.397 ( -0.507 0.507 0.482) 0.864 21.329 ( 3.369 -3.369 -2.486) 5.374 22.442 ( -4.834 4.834 1.635) 7.029 ======================= Grid point 20 (15/47) ======================= q-point: (-0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 0.00e+00 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.958 ( 20.987 -20.987 0.000) 29.681 1.136 ( 22.287 -22.287 0.000) 31.518 1.825 ( 34.531 -34.531 0.000) 48.835 1.968 ( 35.589 -35.589 0.000) 50.330 1.973 ( 36.759 -36.759 0.000) 51.986 2.431 ( 43.919 -43.919 0.000) 62.111 2.889 ( -4.640 4.640 0.000) 6.561 2.965 ( -1.845 1.845 0.000) 2.609 2.976 ( -1.663 1.663 0.000) 2.352 3.239 ( 1.208 -1.208 0.000) 1.708 3.444 ( 9.546 -9.546 0.000) 13.500 3.864 ( 1.925 -1.925 0.000) 2.723 5.550 ( -4.445 4.445 0.000) 6.286 5.666 ( 0.991 -0.991 0.000) 1.401 6.765 ( 0.341 -0.341 0.000) 0.482 6.872 ( 4.868 -4.868 0.000) 6.884 6.943 ( -11.087 11.087 0.000) 15.680 7.049 ( 10.939 -10.939 0.000) 15.470 9.322 ( -1.387 1.387 0.000) 1.962 9.335 ( -1.204 1.204 0.000) 1.703 10.616 ( -1.911 1.911 0.000) 2.702 10.642 ( -1.221 1.221 0.000) 1.726 10.933 ( 10.461 -10.461 0.000) 14.795 12.220 ( 1.712 -1.712 0.000) 2.421 17.584 ( 1.911 -1.911 0.000) 2.702 17.611 ( 2.647 -2.647 0.000) 3.744 18.400 ( -0.798 0.798 0.000) 1.128 18.412 ( -0.418 0.418 0.000) 0.592 21.250 ( 2.038 -2.038 0.000) 2.883 22.547 ( -3.215 3.215 0.000) 4.546 ======================= Grid point 23 (16/47) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 0.00e+00 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.347 ( 0.000 -0.000 25.041) 25.041 1.347 ( 0.000 -0.000 25.041) 25.041 1.649 ( 0.000 -0.000 26.931) 26.931 2.553 ( 0.000 -0.000 41.802) 41.802 2.817 ( -0.000 0.000 -7.569) 7.569 2.877 ( -0.000 0.000 -4.291) 4.291 2.877 ( -0.000 0.000 -4.291) 4.291 3.222 ( 0.000 -0.000 11.176) 11.176 3.222 ( 0.000 -0.000 11.176) 11.176 3.402 ( 0.000 -0.000 50.842) 50.842 3.402 ( 0.000 -0.000 50.842) 50.842 4.345 ( 0.000 -0.000 16.872) 16.872 5.690 ( 0.000 -0.000 2.126) 2.126 5.690 ( 0.000 -0.000 2.126) 2.126 6.397 ( -0.000 0.000 -30.480) 30.480 6.980 ( 0.000 -0.000 8.616) 8.616 6.980 ( 0.000 -0.000 8.616) 8.616 7.123 ( 0.000 -0.000 13.200) 13.200 9.309 ( -0.000 0.000 -1.420) 1.420 9.309 ( -0.000 0.000 -1.420) 1.420 10.639 ( -0.000 0.000 -2.465) 2.465 10.639 ( -0.000 0.000 -2.465) 2.465 11.093 ( 0.000 -0.000 15.607) 15.607 12.288 ( 0.000 -0.000 4.836) 4.836 17.564 ( 0.000 -0.000 0.940) 0.940 17.794 ( 0.000 -0.000 9.378) 9.378 18.404 ( -0.000 0.000 -0.672) 0.672 18.404 ( -0.000 0.000 -0.672) 0.672 21.206 ( 0.000 -0.000 0.028) 0.028 22.482 ( -0.000 0.000 -5.476) 5.476 ======================= Grid point 24 (17/47) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.700 ( -6.165 6.165 20.275) 22.071 1.719 ( -6.985 6.985 19.037) 21.447 2.265 ( -23.519 23.519 19.235) 38.422 2.689 ( 2.300 -2.300 -7.163) 7.867 2.820 ( -0.122 0.122 -5.120) 5.123 2.828 ( -0.574 0.574 -4.922) 4.988 3.025 ( -1.232 1.232 26.534) 26.591 3.319 ( -4.948 4.948 1.379) 7.132 3.353 ( -7.924 7.924 4.809) 12.195 4.096 ( -2.159 2.159 50.955) 51.046 4.112 ( -3.532 3.532 51.610) 51.851 4.509 ( 1.256 -1.256 15.874) 15.973 5.538 ( 10.568 -10.568 -4.602) 15.638 5.680 ( 3.380 -3.380 2.569) 5.427 6.162 ( -5.988 5.988 -22.482) 24.024 6.952 ( 8.217 -8.217 8.961) 14.674 7.155 ( -5.274 5.274 9.354) 11.963 7.400 ( -6.303 6.303 12.575) 15.414 9.295 ( -0.001 0.001 -0.158) 0.158 9.310 ( -1.178 1.178 0.507) 1.742 10.555 ( 3.149 -3.149 -4.669) 6.452 10.570 ( 2.209 -2.209 -5.062) 5.949 11.350 ( -5.059 5.059 15.422) 17.000 12.340 ( 0.869 -0.869 4.966) 5.116 17.591 ( -1.263 1.263 0.853) 1.979 17.890 ( 1.631 -1.631 9.660) 9.931 18.385 ( 0.741 -0.741 -0.731) 1.278 18.394 ( 0.149 -0.149 -0.580) 0.617 21.255 ( -3.880 3.880 0.307) 5.496 22.389 ( 1.965 -1.965 -6.221) 6.814 ======================= Grid point 25 (18/47) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 0.00e+00 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.064 ( -6.198 6.198 11.398) 14.379 2.077 ( -7.508 7.508 14.194) 17.727 2.566 ( 1.127 -1.127 -5.875) 6.087 2.730 ( 0.304 -0.304 -4.993) 5.011 2.766 ( 0.415 -0.415 -5.423) 5.455 3.105 ( -27.597 27.597 11.171) 40.596 3.160 ( 4.355 -4.355 8.146) 10.212 3.513 ( -9.967 9.967 1.334) 14.159 3.788 ( -16.358 16.358 13.438) 26.754 4.513 ( 2.334 -2.334 8.987) 9.574 4.708 ( -1.363 1.363 35.907) 35.959 4.753 ( -1.396 1.396 27.263) 27.335 5.241 ( 8.472 -8.472 0.592) 11.995 5.585 ( 7.171 -7.171 2.458) 10.435 6.042 ( 0.402 -0.402 -11.285) 11.299 6.846 ( 9.593 -9.593 10.072) 16.897 7.422 ( -6.531 6.531 10.297) 13.832 7.634 ( -2.154 2.154 7.879) 8.448 9.325 ( -2.398 2.398 1.015) 3.540 9.403 ( -4.375 4.375 4.446) 7.618 10.392 ( 4.315 -4.315 -7.170) 9.415 10.411 ( 4.459 -4.459 -8.098) 10.264 11.662 ( -6.271 6.271 13.072) 15.796 12.350 ( 2.777 -2.777 3.448) 5.226 17.637 ( -1.858 1.858 0.475) 2.670 17.940 ( 3.241 -3.241 8.390) 9.560 18.361 ( 0.355 -0.355 -0.803) 0.947 18.386 ( 0.082 -0.082 -0.237) 0.263 21.390 ( -6.409 6.409 1.368) 9.166 22.242 ( 3.752 -3.752 -6.716) 8.559 ======================= Grid point 26 (19/47) ======================= q-point: ( 0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.275 ( -3.755 3.755 3.471) 6.344 2.372 ( -5.680 5.680 8.148) 11.442 2.497 ( -0.263 0.263 -4.683) 4.698 2.638 ( 2.134 -2.134 -4.072) 5.068 2.697 ( 0.720 -0.720 -1.992) 2.237 3.112 ( 5.398 -5.398 5.377) 9.338 3.814 ( -13.490 13.490 1.948) 19.177 3.829 ( -22.961 22.961 5.611) 32.953 4.288 ( 1.295 -1.295 -15.215) 15.325 4.372 ( -13.492 13.492 5.881) 19.967 4.985 ( 4.673 -4.673 16.827) 18.078 4.989 ( 5.536 -5.536 16.229) 18.019 5.219 ( 3.678 -3.678 13.538) 14.503 5.386 ( 11.143 -11.143 0.058) 15.758 5.875 ( 5.404 -5.404 -3.084) 8.241 6.764 ( 9.149 -9.149 14.479) 19.418 7.676 ( 3.046 -3.046 1.661) 4.617 7.683 ( -3.547 3.547 12.571) 13.535 9.421 ( -4.685 4.685 -1.129) 6.721 9.601 ( -5.234 5.234 6.544) 9.880 10.189 ( 4.257 -4.257 -9.296) 11.075 10.205 ( 3.193 -3.193 -6.914) 8.258 11.936 ( -4.990 4.990 9.534) 11.861 12.282 ( 5.124 -5.124 0.934) 7.307 17.685 ( -1.788 1.788 0.105) 2.531 17.935 ( 4.336 -4.336 6.039) 8.606 18.351 ( -0.312 0.312 -0.765) 0.883 18.384 ( 0.075 -0.075 0.059) 0.121 21.576 ( -6.630 6.630 2.367) 9.670 22.064 ( 3.967 -3.967 -6.451) 8.550 ======================= Grid point 27 (20/47) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 0.00e+00 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.291 ( 1.989 -1.989 -5.172) 5.888 2.440 ( 4.069 -4.069 -2.465) 6.260 2.462 ( -1.488 1.488 -3.142) 3.782 2.636 ( -3.636 3.636 3.400) 6.164 2.730 ( -1.633 1.633 4.603) 5.150 3.064 ( 3.414 -3.414 5.086) 7.013 3.892 ( 5.650 -5.650 -23.137) 24.478 4.150 ( -11.442 11.442 2.480) 16.371 4.281 ( -9.491 9.491 2.057) 13.579 4.715 ( 9.263 -9.263 11.041) 17.132 4.890 ( 14.989 -14.989 2.320) 21.324 4.938 ( 2.904 -2.904 -0.584) 4.148 5.092 ( 7.582 -7.582 -3.091) 11.159 5.264 ( -2.289 2.289 6.743) 7.480 5.791 ( 1.609 -1.609 4.352) 4.911 6.746 ( 7.847 -7.847 15.399) 18.981 7.561 ( 5.442 -5.442 -2.667) 8.145 7.868 ( 1.408 -1.408 12.850) 13.003 9.440 ( -0.643 0.643 -8.029) 8.081 9.664 ( 4.730 -4.730 -1.063) 6.773 10.117 ( -5.445 5.445 -1.430) 7.832 10.155 ( -3.659 3.659 -0.676) 5.219 12.056 ( 5.898 -5.898 3.090) 8.895 12.188 ( -0.742 0.742 1.291) 1.663 17.722 ( -1.216 1.216 -0.022) 1.719 17.884 ( 4.583 -4.583 3.429) 7.333 18.355 ( -0.612 0.612 -0.550) 1.025 18.381 ( 0.259 -0.259 0.091) 0.377 21.678 ( 1.534 -1.534 -0.610) 2.254 21.983 ( -3.904 3.904 -2.019) 5.878 ======================= Grid point 28 (21/47) ======================= q-point: (-0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.098 ( 8.145 -8.145 -5.368) 12.707 2.251 ( 8.700 -8.700 -2.290) 12.516 2.500 ( -3.899 3.899 -1.455) 5.703 2.764 ( -3.869 3.869 1.827) 5.768 2.817 ( -0.956 0.956 3.050) 3.336 3.075 ( 1.727 -1.727 5.454) 5.976 3.521 ( 5.267 -5.267 -16.045) 17.689 4.272 ( 11.991 -11.991 1.897) 17.064 4.295 ( 12.566 -12.566 0.390) 17.775 4.299 ( 25.183 -25.183 -0.090) 35.614 4.417 ( 9.338 -9.338 -5.866) 14.449 4.650 ( 17.084 -17.084 -1.883) 24.233 5.042 ( -3.673 3.673 -0.671) 5.238 5.617 ( -9.116 9.116 13.349) 18.558 5.860 ( -8.293 8.293 -4.771) 12.661 6.747 ( 4.360 -4.360 9.512) 11.335 7.373 ( 6.460 -6.460 -4.514) 10.191 7.881 ( 7.903 -7.903 6.666) 13.014 9.329 ( 0.898 -0.898 -6.022) 6.155 9.480 ( 6.346 -6.346 -2.571) 9.336 10.293 ( -7.182 7.182 1.283) 10.238 10.310 ( -7.248 7.248 1.388) 10.343 11.827 ( 11.620 -11.620 -0.827) 16.454 12.259 ( -1.582 1.582 1.222) 2.549 17.739 ( -0.110 0.110 -0.000) 0.155 17.804 ( 4.278 -4.278 1.202) 6.169 18.367 ( -0.730 0.730 -0.146) 1.043 18.374 ( 0.291 -0.291 0.002) 0.411 21.549 ( 5.524 -5.524 -2.114) 8.093 22.141 ( -7.546 7.546 0.857) 10.706 ======================= Grid point 29 (22/47) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 0.00e+00 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.799 ( 13.620 -13.620 0.000) 19.262 1.978 ( 13.022 -13.022 0.000) 18.417 2.607 ( -5.439 5.439 0.000) 7.693 2.843 ( 0.746 -0.746 0.000) 1.055 2.859 ( -3.215 3.215 0.000) 4.547 3.007 ( 8.292 -8.292 0.000) 11.727 3.303 ( 5.026 -5.026 0.000) 7.108 3.605 ( 31.045 -31.045 0.000) 43.904 3.625 ( 28.929 -28.929 0.000) 40.912 4.024 ( 13.382 -13.382 0.000) 18.926 4.099 ( 21.611 -21.611 0.000) 30.562 4.226 ( 15.656 -15.656 0.000) 22.140 5.205 ( -8.875 8.875 0.000) 12.551 5.739 ( 2.070 -2.070 0.000) 2.928 6.204 ( -18.834 18.834 0.000) 26.635 6.759 ( 0.215 -0.215 0.000) 0.304 7.171 ( 7.166 -7.166 0.000) 10.134 7.663 ( 12.528 -12.528 0.000) 17.718 9.292 ( -0.395 0.395 0.000) 0.559 9.347 ( 3.338 -3.338 0.000) 4.720 10.451 ( -5.287 5.287 0.000) 7.477 10.480 ( -5.861 5.861 0.000) 8.289 11.523 ( 13.035 -13.035 0.000) 18.434 12.280 ( 0.230 -0.230 0.000) 0.326 17.716 ( 3.597 -3.597 0.000) 5.087 17.724 ( 1.398 -1.398 0.000) 1.977 18.371 ( -0.137 0.137 0.000) 0.194 18.384 ( -0.726 0.726 0.000) 1.027 21.410 ( 4.735 -4.735 0.000) 6.697 22.316 ( -6.467 6.467 0.000) 9.145 ======================= Grid point 34 (23/47) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 0.00e+00 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.866 ( 0.000 -0.000 18.437) 18.437 1.866 ( 0.000 -0.000 18.437) 18.437 2.215 ( 0.000 -0.000 20.049) 20.049 2.622 ( -0.000 0.000 -8.290) 8.290 2.750 ( -0.000 0.000 -5.818) 5.818 2.750 ( -0.000 0.000 -5.818) 5.818 3.274 ( 0.000 -0.000 0.853) 0.853 3.274 ( 0.000 -0.000 0.853) 0.853 3.364 ( 0.000 -0.000 26.495) 26.495 4.591 ( -0.000 0.000 -3.097) 3.097 4.663 ( 0.000 -0.000 44.873) 44.873 4.663 ( 0.000 -0.000 44.873) 44.873 5.748 ( -0.000 0.000 -16.752) 16.752 5.767 ( 0.000 -0.000 4.888) 4.888 5.767 ( 0.000 -0.000 4.888) 4.888 7.203 ( 0.000 -0.000 9.666) 9.666 7.203 ( 0.000 -0.000 9.666) 9.666 7.441 ( 0.000 -0.000 12.613) 12.613 9.301 ( 0.000 -0.000 1.168) 1.168 9.301 ( 0.000 -0.000 1.168) 1.168 10.526 ( -0.000 0.000 -7.185) 7.185 10.526 ( -0.000 0.000 -7.185) 7.185 11.473 ( 0.000 -0.000 15.298) 15.298 12.420 ( 0.000 -0.000 5.930) 5.930 17.587 ( 0.000 -0.000 0.939) 0.939 18.028 ( 0.000 -0.000 9.632) 9.632 18.387 ( -0.000 0.000 -0.683) 0.683 18.387 ( -0.000 0.000 -0.683) 0.683 21.204 ( -0.000 0.000 -0.286) 0.286 22.341 ( -0.000 0.000 -5.958) 5.958 ======================= Grid point 35 (24/47) ======================= q-point: ( 0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.104 ( -2.929 2.929 13.270) 13.901 2.110 ( -3.770 3.770 14.114) 15.088 2.516 ( 0.820 -0.820 -6.583) 6.684 2.626 ( -9.516 9.516 5.358) 14.485 2.690 ( -0.695 0.695 -5.945) 6.025 2.724 ( -9.196 9.196 2.371) 13.220 3.301 ( -0.104 0.104 2.594) 2.599 3.342 ( -5.134 5.134 0.600) 7.285 3.683 ( -5.453 5.453 16.493) 18.207 4.432 ( 0.741 -0.741 -21.060) 21.086 5.109 ( 0.972 -0.972 29.198) 29.230 5.113 ( 0.633 -0.633 29.308) 29.321 5.531 ( 7.555 -7.555 8.959) 13.944 5.788 ( 4.686 -4.686 7.649) 10.120 5.924 ( -3.573 3.573 0.818) 5.118 7.194 ( 8.017 -8.017 11.047) 15.829 7.387 ( -5.649 5.649 9.644) 12.523 7.652 ( -3.857 3.857 7.941) 9.634 9.323 ( 0.057 -0.057 2.744) 2.745 9.362 ( -2.990 2.990 3.968) 5.799 10.388 ( 3.082 -3.082 -9.034) 10.031 10.394 ( 2.746 -2.746 -9.445) 10.212 11.691 ( -3.799 3.799 12.295) 13.418 12.464 ( 2.106 -2.106 4.976) 5.800 17.610 ( -1.012 1.012 0.679) 1.584 18.111 ( 2.110 -2.110 8.397) 8.911 18.366 ( 0.886 -0.886 -0.848) 1.513 18.381 ( -0.097 0.097 -0.468) 0.488 21.257 ( -4.697 4.697 -0.140) 6.644 22.245 ( 2.381 -2.381 -5.409) 6.371 ======================= Grid point 36 (25/47) ======================= q-point: ( 0.50 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.277 ( -1.162 1.162 6.373) 6.582 2.351 ( -4.420 4.420 8.799) 10.794 2.443 ( 0.037 -0.037 -4.037) 4.037 2.613 ( 0.090 -0.090 -4.567) 4.569 2.653 ( -1.632 1.632 -3.371) 4.085 3.294 ( 4.171 -4.171 3.726) 6.977 3.323 ( -24.128 24.128 6.552) 34.745 3.538 ( -10.615 10.615 0.762) 15.031 4.052 ( -10.560 10.560 0.661) 14.949 4.117 ( -1.292 1.292 -16.556) 16.656 5.280 ( 4.766 -4.766 11.755) 13.550 5.319 ( 4.086 -4.086 15.655) 16.687 5.520 ( 6.587 -6.587 11.300) 14.644 5.698 ( 11.012 -11.012 6.730) 16.966 5.954 ( 2.222 -2.222 2.583) 4.068 7.149 ( 8.037 -8.037 13.995) 18.029 7.678 ( -8.132 8.132 10.070) 15.286 7.741 ( 1.012 -1.012 0.959) 1.723 9.362 ( -0.572 0.572 1.969) 2.129 9.543 ( -6.276 6.276 7.046) 11.332 10.180 ( 4.866 -4.866 -10.575) 12.617 10.193 ( 3.581 -3.581 -8.567) 9.952 11.920 ( -4.904 4.904 7.957) 10.555 12.429 ( 4.807 -4.807 2.778) 7.344 17.647 ( -1.545 1.545 0.278) 2.202 18.121 ( 4.555 -4.555 6.248) 8.974 18.337 ( 0.205 -0.205 -1.195) 1.230 18.381 ( -0.210 0.210 -0.134) 0.326 21.414 ( -7.832 7.832 0.567) 11.090 22.102 ( 4.410 -4.410 -4.494) 7.687 ======================= Grid point 37 (26/47) ======================= q-point: (-0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.298 ( 1.796 -1.796 -0.606) 2.612 2.411 ( -0.373 0.373 -1.963) 2.033 2.486 ( 0.501 -0.501 1.303) 1.483 2.586 ( -2.405 2.405 -0.104) 3.403 2.717 ( -3.612 3.612 2.525) 5.699 3.212 ( 5.056 -5.056 2.505) 7.576 3.765 ( 4.465 -4.465 -16.039) 17.237 3.849 ( -14.053 14.053 0.832) 19.892 3.924 ( -20.893 20.893 2.108) 29.622 4.560 ( -18.941 18.941 4.381) 27.143 5.208 ( 7.770 -7.770 3.482) 11.526 5.264 ( 13.413 -13.413 7.554) 20.418 5.398 ( 17.619 -17.619 0.658) 24.926 5.418 ( 7.408 -7.408 1.138) 10.538 5.914 ( 3.611 -3.611 3.498) 6.189 7.116 ( 8.563 -8.563 11.314) 16.573 7.653 ( 4.605 -4.605 -2.665) 7.036 7.961 ( -5.205 5.205 8.155) 10.985 9.365 ( 0.560 -0.560 -2.568) 2.687 9.763 ( -0.810 0.810 7.031) 7.123 9.965 ( -0.628 0.628 -8.857) 8.902 10.075 ( -0.720 0.720 -3.192) 3.351 12.100 ( -4.209 4.209 3.790) 7.057 12.300 ( 7.500 -7.500 0.429) 10.615 17.687 ( -1.629 1.629 0.035) 2.303 18.048 ( 5.762 -5.762 2.850) 8.633 18.333 ( -0.612 0.612 -0.617) 1.063 18.385 ( -0.048 0.048 0.027) 0.073 21.615 ( -7.236 7.236 0.882) 10.272 21.948 ( 3.889 -3.889 -2.754) 6.151 ======================= Grid point 39 (27/47) ======================= q-point: (-0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 0.00e+00 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.215 ( 4.364 -4.364 0.000) 6.172 2.404 ( 5.265 -5.265 0.000) 7.445 2.422 ( -1.762 1.762 0.000) 2.492 2.681 ( -4.029 4.029 0.000) 5.697 2.813 ( -1.908 1.908 0.000) 2.699 3.146 ( 1.813 -1.813 0.000) 2.564 3.539 ( 5.523 -5.523 0.000) 7.811 4.184 ( -12.360 12.360 0.000) 17.479 4.307 ( -8.715 8.715 0.000) 12.325 4.874 ( 21.572 -21.572 0.000) 30.507 4.900 ( 23.204 -23.204 0.000) 32.815 4.916 ( -0.253 0.253 0.000) 0.358 5.061 ( 5.172 -5.172 0.000) 7.314 5.335 ( -7.626 7.626 0.000) 10.785 5.860 ( 2.988 -2.988 0.000) 4.226 6.975 ( 8.761 -8.761 0.000) 12.390 7.502 ( 6.192 -6.192 0.000) 8.757 8.057 ( 2.118 -2.118 0.000) 2.996 9.310 ( 1.209 -1.209 0.000) 1.709 9.638 ( 8.008 -8.008 0.000) 11.325 10.107 ( -8.917 8.917 0.000) 12.611 10.150 ( -6.066 6.066 0.000) 8.578 12.087 ( 10.137 -10.137 0.000) 14.337 12.212 ( -3.080 3.080 0.000) 4.356 17.722 ( -1.205 1.205 0.000) 1.704 17.929 ( 5.380 -5.380 0.000) 7.609 18.347 ( -0.797 0.797 0.000) 1.127 18.382 ( 0.278 -0.278 0.000) 0.393 21.663 ( 3.935 -3.935 0.000) 5.564 21.963 ( -6.631 6.631 0.000) 9.377 ======================= Grid point 46 (28/47) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 0.00e+00 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.225 ( 0.000 -0.000 11.898) 11.898 2.225 ( 0.000 -0.000 11.898) 11.898 2.450 ( -0.000 0.000 -5.566) 5.566 2.584 ( 0.000 -0.000 10.623) 10.623 2.609 ( -0.000 0.000 -5.991) 5.991 2.609 ( -0.000 0.000 -5.991) 5.991 3.286 ( 0.000 -0.000 0.171) 0.171 3.286 ( 0.000 -0.000 0.171) 0.171 3.828 ( 0.000 -0.000 12.485) 12.485 4.164 ( -0.000 0.000 -22.912) 22.912 5.392 ( 0.000 -0.000 15.124) 15.124 5.392 ( 0.000 -0.000 15.124) 15.124 5.697 ( 0.000 -0.000 5.343) 5.343 5.973 ( 0.000 -0.000 12.212) 12.212 5.973 ( 0.000 -0.000 12.212) 12.212 7.415 ( 0.000 -0.000 7.438) 7.438 7.415 ( 0.000 -0.000 7.438) 7.438 7.688 ( 0.000 -0.000 7.534) 7.534 9.372 ( 0.000 -0.000 4.477) 4.477 9.372 ( 0.000 -0.000 4.477) 4.477 10.313 ( -0.000 0.000 -9.695) 9.695 10.313 ( -0.000 0.000 -9.695) 9.695 11.776 ( 0.000 -0.000 9.317) 9.317 12.548 ( 0.000 -0.000 4.262) 4.262 17.605 ( 0.000 -0.000 0.580) 0.580 18.223 ( 0.000 -0.000 6.202) 6.202 18.374 ( -0.000 0.000 -0.428) 0.428 18.374 ( -0.000 0.000 -0.428) 0.428 21.192 ( -0.000 0.000 -0.592) 0.592 22.220 ( -0.000 0.000 -3.791) 3.791 ======================= Grid point 47 (29/47) ======================= q-point: ( 0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.352 ( 0.120 -0.120 7.221) 7.223 2.375 ( -2.119 2.119 8.345) 8.867 2.401 ( -0.168 0.168 -2.470) 2.481 2.542 ( -0.740 0.740 -5.500) 5.599 2.556 ( -1.851 1.851 -4.995) 5.639 2.893 ( -16.323 16.323 4.561) 23.530 3.335 ( -2.643 2.643 0.650) 3.794 3.350 ( -5.406 5.406 0.117) 7.646 3.891 ( 0.452 -0.452 -10.387) 10.407 3.974 ( -1.265 1.265 1.433) 2.293 5.471 ( 2.890 -2.890 4.895) 6.377 5.507 ( 0.277 -0.277 6.606) 6.617 5.720 ( 3.087 -3.087 3.517) 5.607 6.017 ( 7.241 -7.241 7.481) 12.683 6.075 ( 2.367 -2.367 7.104) 7.853 7.432 ( 4.221 -4.221 7.021) 9.215 7.574 ( -6.897 6.897 4.818) 10.879 7.761 ( 0.069 -0.069 1.454) 1.457 9.412 ( 1.018 -1.018 3.506) 3.790 9.480 ( -4.513 4.513 4.543) 7.834 10.170 ( 3.269 -3.269 -7.237) 8.588 10.175 ( 2.653 -2.653 -6.730) 7.706 11.899 ( -3.034 3.034 4.663) 6.337 12.554 ( 2.834 -2.834 2.146) 4.546 17.621 ( -0.847 0.847 0.257) 1.224 18.268 ( 1.569 -1.569 4.525) 5.039 18.340 ( 1.766 -1.766 -1.523) 2.926 18.373 ( -0.259 0.259 -0.178) 0.408 21.251 ( -5.260 5.260 -0.255) 7.444 22.152 ( 2.730 -2.730 -2.090) 4.391 ======================= Grid point 48 (30/47) ======================= q-point: (-0.40 -0.60 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 0.00e+00 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.353 ( 2.363 -2.363 0.000) 3.342 2.393 ( -0.185 0.185 0.000) 0.262 2.505 ( -2.999 2.999 0.000) 4.241 2.509 ( -0.474 0.474 0.000) 0.670 2.620 ( -4.934 4.934 0.000) 6.977 3.340 ( 3.370 -3.370 0.000) 4.767 3.402 ( -22.833 22.833 0.000) 32.290 3.548 ( -10.956 10.956 0.000) 15.494 3.758 ( 3.101 -3.101 0.000) 4.385 4.175 ( -13.599 13.599 0.000) 19.232 5.392 ( 5.845 -5.845 0.000) 8.266 5.527 ( 2.460 -2.460 0.000) 3.479 5.602 ( 8.644 -8.644 0.000) 12.225 5.799 ( 14.099 -14.099 0.000) 19.939 6.030 ( 4.127 -4.127 0.000) 5.837 7.367 ( 6.118 -6.118 0.000) 8.652 7.722 ( 2.822 -2.822 0.000) 3.991 7.817 ( -9.733 9.733 0.000) 13.765 9.395 ( 1.979 -1.979 0.000) 2.799 9.670 ( -8.216 8.216 0.000) 11.618 10.005 ( 6.328 -6.328 0.000) 8.950 10.068 ( 2.217 -2.217 0.000) 3.136 12.018 ( -4.384 4.384 0.000) 6.200 12.465 ( 5.591 -5.591 0.000) 7.907 17.650 ( -1.424 1.424 0.000) 2.013 18.207 ( 5.682 -5.682 0.000) 8.035 18.314 ( -0.530 0.530 0.000) 0.749 18.380 ( -0.324 0.324 0.000) 0.458 21.419 ( -8.447 8.447 0.000) 11.945 22.047 ( 4.780 -4.780 0.000) 6.760 ======================= Grid point 60 (31/47) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.380 ( 0.000 -0.000 0.000) 0.000 2.429 ( 0.000 -0.000 0.000) 0.000 2.429 ( 0.000 -0.000 0.000) 0.000 2.475 ( -0.000 0.000 -0.000) 0.000 2.475 ( -0.000 0.000 -0.000) 0.000 2.712 ( 0.000 -0.000 0.000) 0.000 3.287 ( 0.000 -0.000 0.000) 0.000 3.287 ( 0.000 -0.000 0.000) 0.000 3.828 ( 0.000 -0.000 0.000) 0.000 3.996 ( 0.000 -0.000 0.000) 0.000 5.535 ( 0.000 -0.000 0.000) 0.000 5.535 ( 0.000 -0.000 0.000) 0.000 5.778 ( 0.000 -0.000 0.000) 0.000 6.158 ( 0.000 -0.000 0.000) 0.000 6.158 ( 0.000 -0.000 0.000) 0.000 7.513 ( 0.000 -0.000 0.000) 0.000 7.513 ( 0.000 -0.000 0.000) 0.000 7.780 ( 0.000 -0.000 0.000) 0.000 9.451 ( 0.000 -0.000 0.000) 0.000 9.451 ( 0.000 -0.000 0.000) 0.000 10.165 ( -0.000 0.000 -0.000) 0.000 10.165 ( -0.000 0.000 -0.000) 0.000 11.890 ( 0.000 -0.000 0.000) 0.000 12.602 ( 0.000 -0.000 0.000) 0.000 17.613 ( 0.000 -0.000 0.000) 0.000 18.301 ( 0.000 -0.000 0.000) 0.000 18.368 ( 0.000 -0.000 0.000) 0.000 18.368 ( 0.000 -0.000 0.000) 0.000 21.183 ( 0.000 -0.000 0.000) 0.000 22.173 ( 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: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.484 ( 0.000 11.274 21.379) 24.170 1.616 ( 0.000 16.877 18.675) 25.171 2.334 ( 0.000 46.818 16.626) 49.682 2.682 ( 0.000 9.864 30.699) 32.244 2.745 ( -0.000 -3.990 -6.230) 7.399 2.896 ( -0.000 0.106 -4.608) 4.609 2.898 ( -0.000 1.453 -1.917) 2.406 3.250 ( 0.000 2.215 7.467) 7.789 3.459 ( 0.000 4.753 53.125) 53.338 3.484 ( 0.000 20.587 5.525) 21.315 3.608 ( 0.000 16.534 44.354) 47.336 4.241 ( 0.000 -6.601 22.455) 23.405 5.456 ( -0.000 -12.660 -4.507) 13.438 5.702 ( 0.000 1.042 2.132) 2.373 6.462 ( -0.000 -1.771 -25.501) 25.563 6.844 ( 0.000 -5.824 5.886) 8.280 7.032 ( 0.000 4.242 8.223) 9.253 7.348 ( 0.000 12.920 13.101) 18.400 9.304 ( -0.000 -0.416 -1.099) 1.175 9.306 ( 0.000 0.313 0.224) 0.385 10.568 ( -0.000 -4.628 -2.846) 5.433 10.593 ( -0.000 -3.579 -3.426) 4.954 11.235 ( 0.000 10.301 14.394) 17.700 12.283 ( 0.000 -0.331 3.561) 3.577 17.601 ( 0.000 3.220 0.575) 3.271 17.765 ( 0.000 -1.970 8.542) 8.766 18.385 ( -0.000 -1.021 -0.497) 1.136 18.399 ( -0.000 -0.441 -0.686) 0.816 21.285 ( 0.000 5.361 1.081) 5.469 22.438 ( -0.000 -3.589 -5.763) 6.789 ======================= Grid point 133 (33/47) ======================= q-point: ( 0.40 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.880 ( -7.144 9.357 14.921) 19.006 2.000 ( -2.827 12.303 13.255) 18.305 2.601 ( -0.417 -4.120 -5.596) 6.962 2.812 ( 1.869 0.494 -4.141) 4.570 2.828 ( 0.638 -0.715 -4.254) 4.360 3.056 ( 2.757 0.925 11.456) 11.820 3.170 ( -12.176 43.999 11.058) 46.973 3.409 ( -12.338 6.100 4.212) 14.394 3.826 ( -2.803 26.021 6.917) 27.070 4.177 ( -1.610 4.518 46.785) 47.031 4.262 ( -2.697 7.589 33.217) 34.180 4.476 ( 0.421 -0.229 24.926) 24.930 5.216 ( 0.398 -11.546 -9.177) 14.754 5.668 ( 11.469 0.420 1.209) 11.540 6.150 ( -3.908 -8.501 -19.738) 21.843 6.780 ( 9.492 -5.531 6.776) 12.908 7.250 ( -8.416 3.859 8.468) 12.547 7.636 ( 2.602 11.607 10.584) 15.922 9.308 ( -2.511 0.891 0.238) 2.675 9.361 ( -2.365 3.420 3.509) 5.441 10.445 ( 1.893 -5.615 -5.581) 8.140 10.468 ( 1.734 -5.849 -6.356) 8.810 11.552 ( -2.609 10.863 13.648) 17.637 12.304 ( 0.827 -1.965 2.473) 3.265 17.653 ( -0.535 3.925 0.068) 3.962 17.829 ( 1.138 -2.927 8.090) 8.679 18.370 ( 0.263 -0.225 -0.466) 0.581 18.384 ( -0.083 -0.600 -0.478) 0.771 21.397 ( -2.862 6.905 2.363) 7.839 22.299 ( 1.575 -5.435 -6.847) 8.883 ======================= Grid point 134 (34/47) ======================= q-point: ( 0.50 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.195 ( -7.581 5.531 7.344) 11.917 2.291 ( -4.124 8.026 8.430) 12.348 2.517 ( -2.226 -2.658 -4.042) 5.325 2.709 ( 3.201 -1.956 -5.490) 6.649 2.755 ( 3.759 -0.269 -2.766) 4.675 3.060 ( 5.545 -3.107 4.903) 8.028 3.720 ( -19.131 8.431 3.594) 21.213 3.926 ( -9.665 36.956 5.907) 38.653 4.267 ( -6.181 15.844 10.864) 20.181 4.412 ( 1.995 -5.991 -0.348) 6.324 4.746 ( 1.524 0.634 26.061) 26.113 4.785 ( -0.471 4.352 20.704) 21.161 5.051 ( -2.638 -3.673 0.686) 4.574 5.471 ( 14.598 -5.529 -1.483) 15.680 5.894 ( 0.844 -9.492 -7.924) 12.394 6.688 ( 13.536 -2.840 10.331) 17.264 7.477 ( -6.382 1.369 8.447) 10.675 7.771 ( 8.964 6.467 5.471) 12.333 9.403 ( -7.287 3.359 0.601) 8.046 9.526 ( -4.882 5.792 6.392) 9.912 10.265 ( 2.538 -6.317 -7.488) 10.120 10.275 ( 2.802 -5.949 -7.796) 10.199 11.854 ( -2.360 9.185 11.033) 14.548 12.264 ( 2.810 -4.058 0.314) 4.946 17.699 ( -0.623 2.929 -0.548) 3.044 17.860 ( 2.739 -2.547 6.705) 7.677 18.362 ( -0.007 0.222 -0.673) 0.709 18.378 ( -0.237 -0.350 0.049) 0.425 21.562 ( -4.148 7.014 3.388) 8.825 22.119 ( 1.949 -6.210 -7.217) 9.718 ======================= Grid point 135 (35/47) ======================= q-point: (-0.40 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.334 ( -2.399 0.000 -2.399) 3.392 2.445 ( -1.137 0.000 -1.137) 1.609 2.502 ( -1.509 0.000 -1.509) 2.133 2.600 ( -0.004 0.000 -0.004) 0.006 2.700 ( 1.808 0.000 1.808) 2.556 3.031 ( 5.240 -0.000 5.240) 7.411 4.051 ( -7.434 -0.000 -7.434) 10.514 4.149 ( -6.092 0.000 -6.092) 8.615 4.384 ( 0.894 0.000 0.894) 1.265 4.439 ( 1.751 -0.000 1.751) 2.476 4.841 ( 2.960 0.000 2.960) 4.186 4.938 ( -0.133 -0.000 -0.133) 0.188 5.207 ( 7.063 0.000 7.063) 9.989 5.228 ( 9.414 -0.000 9.414) 13.314 5.763 ( 3.123 0.000 3.123) 4.416 6.651 ( 14.135 0.000 14.135) 19.990 7.596 ( 2.154 0.000 2.154) 3.047 7.760 ( 7.456 0.000 7.456) 10.544 9.496 ( -4.823 0.000 -4.823) 6.821 9.669 ( 1.164 -0.000 1.164) 1.646 10.127 ( -3.231 0.000 -3.231) 4.570 10.157 ( -2.121 0.000 -2.121) 3.000 12.033 ( 4.404 0.000 4.404) 6.228 12.183 ( 1.028 -0.000 1.028) 1.453 17.718 ( -0.745 0.000 -0.745) 1.054 17.868 ( 4.788 0.000 4.788) 6.771 18.359 ( -0.510 -0.000 -0.510) 0.722 18.379 ( 0.013 0.000 0.013) 0.019 21.680 ( 0.073 -0.000 0.073) 0.103 21.996 ( -3.091 0.000 -3.091) 4.372 ======================= Grid point 144 (36/47) ======================= q-point: ( 0.40 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.934 ( 0.000 5.565 16.022) 16.961 2.016 ( 0.000 9.954 14.610) 17.678 2.568 ( -0.000 -1.752 -5.284) 5.566 2.703 ( 0.000 22.973 5.200) 23.554 2.768 ( -0.000 1.450 -4.781) 4.996 2.791 ( 0.000 13.542 1.553) 13.631 3.255 ( 0.000 -2.430 11.665) 11.915 3.310 ( 0.000 3.147 1.734) 3.594 3.616 ( 0.000 20.895 11.259) 23.735 4.539 ( 0.000 -3.136 8.745) 9.290 4.700 ( 0.000 2.899 44.388) 44.482 4.722 ( 0.000 3.240 27.007) 27.201 5.335 ( -0.000 -18.108 -0.439) 18.113 5.777 ( 0.000 0.888 4.702) 4.785 5.958 ( -0.000 0.001 -12.116) 12.116 7.047 ( 0.000 -7.988 11.126) 13.697 7.245 ( 0.000 3.404 9.217) 9.825 7.632 ( 0.000 11.229 9.862) 14.945 9.300 ( 0.000 -0.114 1.156) 1.162 9.342 ( 0.000 3.390 2.934) 4.483 10.454 ( -0.000 -5.420 -7.030) 8.877 10.461 ( -0.000 -5.092 -7.740) 9.265 11.583 ( 0.000 8.369 13.929) 16.250 12.384 ( 0.000 -2.839 4.708) 5.497 17.615 ( 0.000 2.383 0.608) 2.460 17.983 ( 0.000 -3.443 9.247) 9.867 18.373 ( -0.000 -0.681 -0.582) 0.896 18.381 ( -0.000 -0.472 -0.699) 0.844 21.305 ( 0.000 7.551 0.579) 7.574 22.288 ( -0.000 -4.319 -6.416) 7.734 ======================= Grid point 145 (37/47) ======================= q-point: ( 0.50 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.174 ( -3.669 3.566 9.664) 10.934 2.271 ( -1.877 6.900 9.265) 11.703 2.478 ( -0.755 -2.035 -4.221) 4.746 2.673 ( 0.634 -0.288 -6.392) 6.429 2.735 ( 1.686 2.816 -3.338) 4.682 3.245 ( 5.614 -4.080 5.416) 8.803 3.404 ( -10.934 33.404 7.694) 35.980 3.494 ( -10.993 11.488 3.075) 16.195 4.052 ( -6.243 23.364 9.904) 26.133 4.372 ( 1.112 -4.980 -21.296) 21.899 5.016 ( -0.059 -3.923 18.996) 19.397 5.133 ( 5.789 -6.218 21.445) 23.066 5.231 ( -2.147 -9.055 17.595) 19.904 5.706 ( 11.748 -4.814 2.820) 13.006 5.906 ( -3.186 -3.727 0.178) 4.907 7.039 ( 11.599 -4.504 14.450) 19.069 7.469 ( -9.724 2.279 9.513) 13.793 7.817 ( 4.046 8.565 4.140) 10.338 9.334 ( -2.017 0.836 2.086) 3.020 9.476 ( -3.749 6.209 6.049) 9.445 10.271 ( 1.880 -6.318 -8.826) 11.016 10.273 ( 1.901 -6.523 -9.763) 11.895 11.849 ( -1.934 8.828 10.656) 13.972 12.372 ( 2.075 -5.228 2.999) 6.374 17.655 ( -0.665 2.591 0.096) 2.677 18.024 ( 2.367 -4.377 7.814) 9.264 18.354 ( 0.604 -0.000 -0.883) 1.069 18.375 ( -0.769 -0.436 -0.368) 0.958 21.443 ( -3.421 9.609 1.434) 10.300 22.136 ( 1.665 -6.484 -6.275) 9.175 ======================= Grid point 146 (38/47) ======================= q-point: ( 0.60 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.300 ( -0.681 0.738 1.744) 2.013 2.414 ( -1.961 -0.033 0.086) 1.963 2.467 ( -2.019 2.147 1.144) 3.161 2.590 ( -0.062 -1.005 -3.486) 3.629 2.731 ( 2.179 3.200 1.442) 4.131 3.176 ( 5.277 -4.153 4.180) 7.910 3.781 ( -17.614 8.925 1.474) 19.801 3.989 ( 0.403 -1.022 -18.474) 18.507 4.057 ( -6.254 29.161 -1.251) 29.850 4.515 ( -10.260 15.328 8.797) 20.435 4.959 ( 1.874 -24.811 1.194) 24.911 5.055 ( 1.631 -11.958 4.609) 12.919 5.404 ( 8.011 2.218 11.383) 14.096 5.545 ( 14.877 -5.051 6.611) 17.045 5.886 ( 5.641 -2.247 5.616) 8.271 7.028 ( 14.440 -2.339 16.002) 21.680 7.652 ( -1.379 -1.986 3.245) 4.047 7.881 ( 2.108 4.367 5.348) 7.219 9.392 ( -2.408 1.337 -1.394) 3.087 9.682 ( -3.303 4.098 6.485) 8.352 10.056 ( 0.586 -4.014 -9.288) 10.136 10.107 ( -0.778 -2.702 -5.856) 6.497 12.073 ( -1.209 7.285 6.862) 10.081 12.278 ( 4.746 -7.229 0.611) 8.669 17.690 ( -1.069 1.553 -0.262) 1.904 18.011 ( 5.069 -3.332 5.388) 8.114 18.344 ( -0.172 0.463 -0.805) 0.945 18.376 ( -0.729 -0.408 -0.209) 0.861 21.625 ( -4.081 8.011 1.860) 9.181 21.965 ( 1.150 -6.033 -5.152) 8.016 ======================= Grid point 147 (39/47) ======================= q-point: (-0.30 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.250 ( 4.779 -2.540 -2.861) 6.122 2.405 ( 2.671 -3.659 -0.784) 4.598 2.438 ( 0.109 0.387 -2.293) 2.328 2.646 ( -5.681 2.027 1.573) 6.234 2.785 ( -0.708 0.151 3.662) 3.733 3.150 ( 4.090 1.320 4.312) 6.088 3.628 ( 3.631 -6.565 -15.864) 17.548 4.154 ( -16.270 10.255 1.332) 19.278 4.399 ( 2.407 5.822 0.553) 6.324 4.433 ( 3.553 -35.768 -1.505) 35.976 4.894 ( -3.309 -8.394 1.150) 9.096 4.934 ( -0.753 5.567 0.454) 5.636 5.268 ( 28.595 -3.486 2.080) 28.882 5.476 ( 6.108 11.244 4.388) 13.528 5.864 ( 5.220 -0.607 3.615) 6.378 6.996 ( 15.273 -1.391 11.365) 19.088 7.542 ( 7.143 -4.090 -4.334) 9.303 7.980 ( 0.144 -3.733 7.223) 8.132 9.354 ( 1.358 -0.643 -4.913) 5.138 9.642 ( 6.764 -7.385 -1.809) 10.176 10.099 ( -9.048 7.485 0.067) 11.743 10.136 ( -6.985 4.580 -0.168) 8.354 12.077 ( 8.810 -9.479 0.424) 12.947 12.236 ( -0.315 5.583 1.860) 5.893 17.707 ( -1.304 -0.818 -0.236) 1.557 17.961 ( 7.125 -0.365 2.393) 7.525 18.349 ( -0.646 0.652 -0.255) 0.953 18.375 ( -0.419 -0.558 -0.186) 0.722 21.651 ( 2.903 -6.095 -1.348) 6.884 21.964 ( -6.623 6.532 -0.253) 9.306 ======================= Grid point 148 (40/47) ======================= q-point: (-0.20 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.087 ( 10.114 -6.379 -0.000) 11.958 2.241 ( 9.083 -8.298 -0.000) 12.303 2.488 ( -4.149 3.495 0.000) 5.425 2.747 ( -5.927 1.448 0.000) 6.102 2.811 ( -2.269 -1.741 0.000) 2.860 3.175 ( 5.596 3.473 -0.000) 6.586 3.400 ( 3.831 -6.030 0.000) 7.144 3.805 ( 7.512 -47.057 0.000) 47.653 4.195 ( 7.417 -20.884 0.000) 22.162 4.434 ( -0.167 6.131 -0.000) 6.134 4.771 ( 19.834 -0.954 -0.000) 19.857 4.789 ( 43.001 -4.247 -0.000) 43.210 5.012 ( -5.305 5.548 -0.000) 7.676 5.754 ( -13.101 16.232 -0.000) 20.859 5.808 ( 4.107 -1.659 -0.000) 4.430 6.904 ( 12.178 2.703 -0.000) 12.474 7.356 ( 7.975 -5.707 -0.000) 9.807 7.899 ( 6.464 -10.141 0.000) 12.026 9.298 ( 1.226 -0.030 -0.000) 1.227 9.461 ( 5.929 -6.462 0.000) 8.770 10.299 ( -7.850 7.299 0.000) 10.719 10.310 ( -8.388 7.010 0.000) 10.932 11.826 ( 11.828 -11.227 -0.000) 16.307 12.299 ( 1.396 3.967 -0.000) 4.205 17.692 ( -0.889 -3.504 0.000) 3.615 17.897 ( 8.072 2.641 -0.000) 8.493 18.366 ( -0.742 0.778 -0.000) 1.075 18.370 ( -0.170 -0.422 0.000) 0.455 21.506 ( 3.293 -8.308 0.000) 8.937 22.144 ( -7.554 7.435 0.000) 10.599 ======================= Grid point 155 (41/47) ======================= q-point: ( 0.50 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.244 ( 0.000 1.537 10.134) 10.250 2.302 ( 0.000 4.797 9.264) 10.432 2.442 ( -0.000 -0.677 -4.094) 4.149 2.596 ( -0.000 0.064 -6.228) 6.229 2.657 ( -0.000 4.012 -4.259) 5.852 3.011 ( 0.000 31.242 7.911) 32.228 3.343 ( 0.000 5.004 0.985) 5.100 3.385 ( 0.000 2.219 2.337) 3.223 3.903 ( 0.000 11.730 9.312) 14.977 4.135 ( -0.000 -2.714 -23.737) 23.892 5.294 ( 0.000 -7.141 14.233) 15.924 5.426 ( 0.000 2.767 15.116) 15.368 5.546 ( -0.000 -15.478 10.483) 18.694 5.872 ( -0.000 -6.633 2.353) 7.038 5.979 ( 0.000 0.441 12.225) 12.233 7.359 ( 0.000 -3.046 14.061) 14.387 7.447 ( 0.000 2.589 7.102) 7.559 7.781 ( 0.000 6.348 2.118) 6.692 9.368 ( 0.000 -0.299 4.325) 4.335 9.446 ( 0.000 5.697 5.440) 7.877 10.239 ( -0.000 -5.589 -9.914) 11.381 10.244 ( -0.000 -5.368 -9.568) 10.971 11.859 ( 0.000 6.540 8.524) 10.744 12.488 ( -0.000 -4.782 3.551) 5.956 17.627 ( 0.000 1.761 0.371) 1.799 18.180 ( 0.000 -3.750 6.892) 7.846 18.353 ( -0.000 -0.796 -1.233) 1.468 18.367 ( -0.000 -0.499 -0.439) 0.665 21.312 ( 0.000 9.156 0.000) 9.156 22.156 ( -0.000 -5.224 -4.174) 6.687 ======================= Grid point 156 (42/47) ======================= q-point: ( 0.60 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.342 ( 1.420 -0.319 4.293) 4.533 2.402 ( 0.000 0.086 -0.489) 0.496 2.438 ( -2.495 2.022 3.257) 4.574 2.533 ( -2.155 -0.516 -5.017) 5.485 2.693 ( 0.920 7.600 -0.121) 7.656 3.333 ( 4.810 -3.386 1.935) 6.192 3.505 ( -12.067 12.281 1.459) 17.279 3.571 ( -7.750 30.290 2.516) 31.367 3.837 ( 1.476 -4.360 -15.600) 16.265 4.226 ( -7.161 21.182 3.991) 22.713 5.283 ( 1.051 -12.723 4.455) 13.522 5.364 ( 1.339 -28.069 4.124) 28.402 5.553 ( 3.930 2.276 4.974) 6.736 5.782 ( 5.010 -6.643 2.194) 8.605 6.069 ( 7.546 0.258 7.651) 10.750 7.382 ( 12.969 -0.376 11.061) 17.050 7.669 ( -7.809 -0.105 6.369) 10.077 7.821 ( -1.732 5.679 -3.344) 6.814 9.398 ( 2.108 -0.242 2.501) 3.280 9.632 ( -5.793 7.491 5.993) 11.206 10.037 ( 3.134 -6.962 -8.248) 11.239 10.073 ( -0.133 -5.070 -6.012) 7.865 12.030 ( -1.520 7.475 4.038) 8.630 12.429 ( 2.910 -7.234 1.414) 7.925 17.656 ( -0.712 1.863 0.039) 1.995 18.176 ( 3.756 -4.959 4.239) 7.527 18.326 ( 0.221 0.405 -1.321) 1.400 18.367 ( -1.295 -0.618 -0.239) 1.455 21.464 ( -3.891 11.348 0.405) 12.003 22.026 ( 1.868 -7.558 -2.528) 8.186 ======================= Grid point 157 (43/47) ======================= q-point: (-0.30 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.310 ( 4.040 -1.293 -0.000) 4.242 2.403 ( -0.150 0.614 -0.000) 0.632 2.473 ( 0.237 -2.507 0.000) 2.518 2.563 ( -5.626 1.821 0.000) 5.914 2.778 ( 0.396 5.520 -0.000) 5.535 3.233 ( 4.568 -3.423 -0.000) 5.708 3.646 ( 3.189 -6.203 0.000) 6.974 3.812 ( -18.189 10.357 0.000) 20.931 4.090 ( -7.099 32.167 -0.000) 32.941 4.633 ( -11.979 21.022 -0.000) 24.195 4.956 ( 2.034 -38.958 0.000) 39.011 5.099 ( 1.511 -17.859 0.000) 17.923 5.530 ( 9.919 3.362 -0.000) 10.473 5.615 ( 16.371 -4.368 -0.000) 16.943 5.997 ( 10.182 -0.372 -0.000) 10.189 7.281 ( 15.669 -1.185 -0.000) 15.713 7.635 ( 4.580 -4.264 -0.000) 6.258 7.980 ( -8.391 2.861 0.000) 8.866 9.365 ( 3.502 -0.600 -0.000) 3.553 9.817 ( 6.534 -8.690 0.000) 10.872 9.879 ( -9.615 8.868 0.000) 13.081 10.031 ( -4.024 -0.000 0.000) 4.024 12.159 ( -1.322 7.150 -0.000) 7.271 12.285 ( 6.056 -9.044 0.000) 10.885 17.687 ( -1.214 1.111 0.000) 1.646 18.083 ( 6.425 -3.545 -0.000) 7.338 18.331 ( -0.502 0.842 -0.000) 0.980 18.373 ( -1.158 -0.728 0.000) 1.367 21.648 ( -3.916 7.991 -0.000) 8.899 21.899 ( 0.717 -5.718 0.000) 5.762 ======================= Grid point 166 (44/47) ======================= q-point: (-0.40 -0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 0.00e+00 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.385 ( 0.000 0.380 0.000) 0.380 2.424 ( -0.000 -0.349 0.000) 0.349 2.431 ( 0.000 0.259 0.000) 0.259 2.465 ( -0.000 -0.084 -0.000) 0.084 2.591 ( 0.000 8.391 -0.000) 8.391 3.107 ( 0.000 29.349 0.000) 29.349 3.355 ( 0.000 6.009 0.000) 6.009 3.412 ( 0.000 4.411 0.000) 4.411 3.794 ( -0.000 -2.915 0.000) 2.915 4.027 ( 0.000 8.181 0.000) 8.181 5.447 ( -0.000 -8.123 0.000) 8.123 5.568 ( 0.000 2.662 0.000) 2.662 5.665 ( -0.000 -14.197 0.000) 14.197 5.933 ( -0.000 -12.921 0.000) 12.921 6.167 ( 0.000 0.622 0.000) 0.622 7.541 ( 0.000 2.231 0.000) 2.231 7.594 ( 0.000 6.107 0.000) 6.107 7.758 ( -0.000 -1.866 -0.000) 1.866 9.445 ( -0.000 -0.416 0.000) 0.416 9.538 ( 0.000 6.620 0.000) 6.620 10.087 ( -0.000 -5.849 -0.000) 5.849 10.098 ( -0.000 -5.369 -0.000) 5.369 11.964 ( 0.000 5.842 0.000) 5.842 12.534 ( -0.000 -5.494 0.000) 5.494 17.632 ( 0.000 1.525 0.000) 1.525 18.297 ( -0.000 -5.193 0.000) 5.193 18.307 ( 0.000 0.540 -0.000) 0.540 18.362 ( -0.000 -0.510 0.000) 0.510 21.310 ( 0.000 9.804 0.000) 9.804 22.105 ( -0.000 -5.652 0.000) 5.652 ======================= Grid point 262 (45/47) ======================= q-point: ( 0.60 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 0.00e+00 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.281 ( 0.000 1.351 6.510) 6.648 2.402 ( 0.000 3.501 4.101) 5.392 2.421 ( 0.000 -0.926 -1.403) 1.681 2.592 ( 0.000 -0.592 -6.799) 6.824 2.778 ( 0.000 4.777 0.291) 4.785 3.284 ( 0.000 -6.751 3.479) 7.595 3.477 ( 0.000 7.525 2.436) 7.909 3.951 ( 0.000 42.868 4.438) 43.097 4.022 ( 0.000 -6.933 -22.990) 24.013 4.400 ( -0.000 21.750 6.795) 22.787 4.983 ( 0.000 -26.442 0.723) 26.452 5.073 ( 0.000 -12.258 4.814) 13.170 5.512 ( 0.000 4.181 15.300) 15.861 5.686 ( 0.000 -8.632 4.063) 9.540 5.989 ( 0.000 0.389 11.885) 11.891 7.297 ( 0.000 -2.047 18.994) 19.104 7.531 ( 0.000 4.210 6.112) 7.422 7.938 ( 0.000 5.561 -3.662) 6.658 9.361 ( 0.000 -0.157 4.018) 4.021 9.615 ( 0.000 8.050 6.644) 10.438 10.081 ( 0.000 -7.925 -9.654) 12.490 10.095 ( -0.000 -5.272 -9.015) 10.444 12.058 ( 0.000 9.514 7.101) 11.872 12.338 ( -0.000 -7.384 1.570) 7.549 17.677 ( 0.000 1.859 -0.421) 1.906 18.081 ( 0.000 -3.179 6.774) 7.483 18.351 ( 0.000 -0.823 -0.467) 0.946 18.354 ( 0.000 0.656 -1.317) 1.472 21.567 ( -0.000 10.739 1.758) 10.882 21.983 ( 0.000 -8.650 -5.323) 10.156 ======================= Grid point 263 (46/47) ======================= q-point: (-0.30 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.339 ( 2.595 0.000 2.595) 3.670 2.403 ( 0.129 0.000 0.129) 0.183 2.464 ( -0.781 0.000 -0.781) 1.105 2.524 ( -3.346 0.000 -3.346) 4.733 2.819 ( 2.748 0.000 2.748) 3.886 3.240 ( 2.980 -0.000 2.980) 4.214 3.675 ( -5.811 -0.000 -5.811) 8.218 3.709 ( -8.220 0.000 -8.220) 11.625 4.463 ( 2.497 0.000 2.497) 3.531 4.491 ( 0.861 -0.000 0.861) 1.218 4.769 ( -3.272 -0.000 -3.272) 4.628 4.935 ( -0.119 0.000 -0.119) 0.168 5.628 ( 6.148 0.000 6.148) 8.694 5.667 ( 3.423 -0.000 3.423) 4.841 6.073 ( 8.274 0.000 8.274) 11.701 7.384 ( 14.759 0.000 14.759) 20.872 7.655 ( 0.096 0.000 0.096) 0.136 7.908 ( -4.096 0.000 -4.096) 5.792 9.396 ( 1.784 0.000 1.784) 2.523 9.772 ( 3.148 -0.000 3.148) 4.451 9.906 ( -5.088 0.000 -5.088) 7.195 9.997 ( -4.119 0.000 -4.119) 5.825 12.221 ( 2.526 0.000 2.526) 3.572 12.241 ( 0.943 -0.000 0.943) 1.333 17.686 ( -0.439 0.000 -0.439) 0.621 18.104 ( 3.971 0.000 3.971) 5.615 18.338 ( -0.267 -0.000 -0.267) 0.378 18.353 ( -1.091 0.000 -1.091) 1.543 21.683 ( 0.044 -0.000 0.044) 0.063 21.859 ( -1.915 0.000 -1.915) 2.708 ======================= Grid point 274 (47/47) ======================= q-point: (-0.30 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 0.00e+00 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.397 ( 0.000 0.559 0.000) 0.559 2.413 ( -0.000 -0.540 0.000) 0.540 2.443 ( 0.000 0.714 0.000) 0.714 2.460 ( -0.000 -0.537 -0.000) 0.537 2.806 ( 0.000 7.741 0.000) 7.741 3.328 ( -0.000 -6.898 0.000) 6.898 3.507 ( 0.000 8.107 0.000) 8.107 3.684 ( -0.000 -6.289 0.000) 6.289 4.006 ( 0.000 41.288 0.000) 41.288 4.495 ( 0.000 25.227 0.000) 25.227 4.980 ( -0.000 -38.170 0.000) 38.170 5.119 ( -0.000 -18.962 0.000) 18.962 5.652 ( 0.000 4.153 0.000) 4.153 5.758 ( -0.000 -4.785 0.000) 4.785 6.181 ( 0.000 0.386 0.000) 0.386 7.611 ( 0.000 3.493 0.000) 3.493 7.695 ( -0.000 -3.274 0.000) 3.274 7.738 ( 0.000 4.237 -0.000) 4.237 9.436 ( -0.000 -0.259 0.000) 0.259 9.728 ( 0.000 8.686 0.000) 8.686 9.932 ( -0.000 -8.124 0.000) 8.124 9.950 ( -0.000 -4.019 -0.000) 4.019 12.145 ( 0.000 8.824 0.000) 8.824 12.359 ( -0.000 -8.673 0.000) 8.673 17.672 ( 0.000 1.320 0.000) 1.320 18.179 ( -0.000 -3.404 0.000) 3.404 18.325 ( 0.000 0.859 0.000) 0.859 18.345 ( -0.000 -0.840 0.000) 0.840 21.588 ( 0.000 11.770 0.000) 11.770 21.916 ( -0.000 -9.390 0.000) 9.390 =================== 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 82.673 82.673 82.673 -0.000 0.000 0.000 3/30000 20.0 53.262 53.262 53.262 -0.000 0.000 0.000 3/30000 30.0 33.244 33.244 33.244 -0.000 0.000 0.000 3/30000 40.0 24.402 24.402 24.402 -0.000 -0.000 0.000 3/30000 50.0 19.757 19.757 19.757 -0.000 -0.000 0.000 3/30000 60.0 16.821 16.821 16.821 -0.000 -0.000 0.000 3/30000 70.0 14.729 14.729 14.729 -0.000 -0.000 0.000 3/30000 80.0 13.132 13.132 13.132 -0.000 -0.000 0.000 3/30000 90.0 11.862 11.862 11.862 -0.000 -0.000 0.000 3/30000 100.0 10.823 10.823 10.823 -0.000 -0.000 0.000 3/30000 110.0 9.954 9.954 9.954 -0.000 -0.000 0.000 3/30000 120.0 9.216 9.216 9.216 -0.000 -0.000 0.000 3/30000 130.0 8.580 8.580 8.580 -0.000 -0.000 0.000 3/30000 140.0 8.026 8.026 8.026 -0.000 -0.000 0.000 3/30000 150.0 7.538 7.538 7.538 -0.000 -0.000 0.000 3/30000 160.0 7.105 7.105 7.105 -0.000 -0.000 0.000 3/30000 170.0 6.717 6.717 6.717 -0.000 -0.000 0.000 3/30000 180.0 6.369 6.369 6.369 -0.000 -0.000 0.000 3/30000 190.0 6.054 6.054 6.054 -0.000 -0.000 0.000 3/30000 200.0 5.768 5.768 5.768 -0.000 -0.000 0.000 3/30000 210.0 5.507 5.507 5.507 -0.000 -0.000 0.000 3/30000 220.0 5.268 5.268 5.268 -0.000 -0.000 0.000 3/30000 230.0 5.049 5.049 5.049 -0.000 -0.000 0.000 3/30000 240.0 4.846 4.846 4.846 -0.000 -0.000 0.000 3/30000 250.0 4.659 4.659 4.659 -0.000 -0.000 0.000 3/30000 260.0 4.485 4.485 4.485 -0.000 -0.000 0.000 3/30000 270.0 4.324 4.324 4.324 -0.000 -0.000 0.000 3/30000 280.0 4.173 4.173 4.173 -0.000 -0.000 0.000 3/30000 290.0 4.033 4.033 4.033 -0.000 -0.000 0.000 3/30000 300.0 3.901 3.901 3.901 -0.000 -0.000 0.000 3/30000 310.0 3.778 3.778 3.778 -0.000 -0.000 0.000 3/30000 320.0 3.662 3.662 3.662 -0.000 -0.000 0.000 3/30000 330.0 3.553 3.553 3.553 -0.000 -0.000 0.000 3/30000 340.0 3.450 3.450 3.450 -0.000 -0.000 0.000 3/30000 350.0 3.353 3.353 3.353 -0.000 -0.000 0.000 3/30000 360.0 3.261 3.261 3.261 -0.000 -0.000 0.000 3/30000 370.0 3.174 3.174 3.174 -0.000 -0.000 0.000 3/30000 380.0 3.092 3.092 3.092 -0.000 -0.000 0.000 3/30000 390.0 3.013 3.013 3.013 -0.000 -0.000 0.000 3/30000 400.0 2.939 2.939 2.939 -0.000 -0.000 0.000 3/30000 410.0 2.868 2.868 2.868 -0.000 -0.000 0.000 3/30000 420.0 2.800 2.800 2.800 -0.000 -0.000 0.000 3/30000 430.0 2.736 2.736 2.736 -0.000 -0.000 0.000 3/30000 440.0 2.674 2.674 2.674 -0.000 -0.000 0.000 3/30000 450.0 2.615 2.615 2.615 -0.000 -0.000 0.000 3/30000 460.0 2.559 2.559 2.559 -0.000 -0.000 0.000 3/30000 470.0 2.505 2.505 2.505 -0.000 -0.000 0.000 3/30000 480.0 2.453 2.453 2.453 -0.000 -0.000 0.000 3/30000 490.0 2.403 2.403 2.403 -0.000 -0.000 0.000 3/30000 500.0 2.355 2.355 2.355 -0.000 -0.000 0.000 3/30000 510.0 2.309 2.309 2.309 -0.000 -0.000 0.000 3/30000 520.0 2.265 2.265 2.265 -0.000 -0.000 0.000 3/30000 530.0 2.223 2.223 2.223 -0.000 -0.000 0.000 3/30000 540.0 2.182 2.182 2.182 -0.000 -0.000 0.000 3/30000 550.0 2.142 2.142 2.142 -0.000 -0.000 0.000 3/30000 560.0 2.104 2.104 2.104 -0.000 -0.000 0.000 3/30000 570.0 2.068 2.068 2.068 -0.000 -0.000 0.000 3/30000 580.0 2.032 2.032 2.032 -0.000 -0.000 0.000 3/30000 590.0 1.998 1.998 1.998 -0.000 -0.000 0.000 3/30000 600.0 1.965 1.965 1.965 -0.000 -0.000 0.000 3/30000 610.0 1.933 1.933 1.933 -0.000 -0.000 0.000 3/30000 620.0 1.901 1.901 1.901 -0.000 -0.000 0.000 3/30000 630.0 1.871 1.871 1.871 -0.000 -0.000 0.000 3/30000 640.0 1.842 1.842 1.842 -0.000 -0.000 0.000 3/30000 650.0 1.814 1.814 1.814 -0.000 -0.000 0.000 3/30000 660.0 1.787 1.787 1.787 -0.000 -0.000 0.000 3/30000 670.0 1.760 1.760 1.760 -0.000 -0.000 0.000 3/30000 680.0 1.734 1.734 1.734 -0.000 -0.000 0.000 3/30000 690.0 1.709 1.709 1.709 -0.000 -0.000 0.000 3/30000 700.0 1.685 1.685 1.685 -0.000 -0.000 0.000 3/30000 710.0 1.661 1.661 1.661 -0.000 -0.000 0.000 3/30000 720.0 1.638 1.638 1.638 -0.000 -0.000 0.000 3/30000 730.0 1.616 1.616 1.616 -0.000 -0.000 0.000 3/30000 740.0 1.594 1.594 1.594 -0.000 -0.000 0.000 3/30000 750.0 1.573 1.573 1.573 -0.000 -0.000 0.000 3/30000 760.0 1.552 1.552 1.552 -0.000 -0.000 0.000 3/30000 770.0 1.532 1.532 1.532 -0.000 -0.000 0.000 3/30000 780.0 1.513 1.513 1.513 -0.000 -0.000 0.000 3/30000 790.0 1.493 1.493 1.493 -0.000 -0.000 0.000 3/30000 800.0 1.475 1.475 1.475 -0.000 -0.000 0.000 3/30000 810.0 1.457 1.457 1.457 -0.000 -0.000 0.000 3/30000 820.0 1.439 1.439 1.439 -0.000 -0.000 0.000 3/30000 830.0 1.422 1.422 1.422 -0.000 -0.000 0.000 3/30000 840.0 1.405 1.405 1.405 -0.000 -0.000 0.000 3/30000 850.0 1.388 1.388 1.388 -0.000 -0.000 0.000 3/30000 860.0 1.372 1.372 1.372 -0.000 -0.000 0.000 3/30000 870.0 1.356 1.356 1.356 -0.000 -0.000 0.000 3/30000 880.0 1.341 1.341 1.341 -0.000 -0.000 0.000 3/30000 890.0 1.326 1.326 1.326 -0.000 -0.000 0.000 3/30000 900.0 1.311 1.311 1.311 -0.000 -0.000 0.000 3/30000 910.0 1.297 1.297 1.297 -0.000 -0.000 0.000 3/30000 920.0 1.283 1.283 1.283 -0.000 -0.000 0.000 3/30000 930.0 1.269 1.269 1.269 -0.000 -0.000 0.000 3/30000 940.0 1.256 1.256 1.256 -0.000 -0.000 0.000 3/30000 950.0 1.242 1.242 1.242 -0.000 -0.000 0.000 3/30000 960.0 1.229 1.229 1.229 -0.000 -0.000 0.000 3/30000 970.0 1.217 1.217 1.217 -0.000 -0.000 0.000 3/30000 980.0 1.204 1.204 1.204 -0.000 -0.000 0.000 3/30000 990.0 1.192 1.192 1.192 -0.000 -0.000 0.000 3/30000 1000.0 1.180 1.180 1.180 -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 21:57:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|