----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 04:53:34]------------------------- 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 4.208070895000000 4.208070895000000 b 4.208070895000000 0.000000000000000 4.208070895000000 c 4.208070895000000 4.208070895000000 0.000000000000000 Atomic positions (fractional): *1 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 2 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 *3 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 *4 Al 0.00000000000000 0.00000000000000 0.00000000000000 26.982 *5 H 0.21286019643407 0.78713980356593 0.78713980356593 1.008 6 H 0.21286019643407 0.21286019643407 0.78713980356593 1.008 7 H 0.78713980356593 0.78713980356593 0.21286019643407 1.008 8 H 0.21286019643407 0.78713980356593 0.21286019643407 1.008 9 H 0.78713980356593 0.21286019643407 0.78713980356593 1.008 10 H 0.78713980356593 0.21286019643407 0.21286019643407 1.008 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.416141789999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.416141789999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.416141789999999 Atomic positions (fractional): *1 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 1 2 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 2 3 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 1 4 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 2 5 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 1 6 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 2 7 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 1 8 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 2 *9 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 3 10 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 3 11 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 3 12 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 3 *13 Al 0.00000000000000 0.00000000000000 0.00000000000000 26.982 > 4 14 Al 0.00000000000000 0.50000000000000 0.50000000000000 26.982 > 4 15 Al 0.50000000000000 0.00000000000000 0.50000000000000 26.982 > 4 16 Al 0.50000000000000 0.50000000000000 0.00000000000000 26.982 > 4 *17 H 0.78713980356593 0.00000000000000 0.00000000000000 1.008 > 5 18 H 0.50000000000000 0.00000000000000 0.71286019643407 1.008 > 6 19 H 0.00000000000000 0.00000000000000 0.78713980356593 1.008 > 7 20 H 0.50000000000000 0.71286019643407 0.00000000000000 1.008 > 8 21 H 0.50000000000000 0.28713980356593 0.00000000000000 1.008 > 9 22 H 0.21286019643407 0.00000000000000 0.00000000000000 1.008 > 10 23 H 0.78713980356593 0.50000000000000 0.50000000000000 1.008 > 5 24 H 0.50000000000000 0.50000000000000 0.21286019643407 1.008 > 6 25 H 0.00000000000000 0.50000000000000 0.28713980356593 1.008 > 7 26 H 0.50000000000000 0.21286019643407 0.50000000000000 1.008 > 8 27 H 0.50000000000000 0.78713980356593 0.50000000000000 1.008 > 9 28 H 0.21286019643407 0.50000000000000 0.50000000000000 1.008 > 10 29 H 0.28713980356593 0.00000000000000 0.50000000000000 1.008 > 5 30 H 0.00000000000000 0.00000000000000 0.21286019643407 1.008 > 6 31 H 0.50000000000000 0.00000000000000 0.28713980356593 1.008 > 7 32 H 0.00000000000000 0.71286019643407 0.50000000000000 1.008 > 8 33 H 0.00000000000000 0.28713980356593 0.50000000000000 1.008 > 9 34 H 0.71286019643407 0.00000000000000 0.50000000000000 1.008 > 10 35 H 0.28713980356593 0.50000000000000 0.00000000000000 1.008 > 5 36 H 0.00000000000000 0.50000000000000 0.71286019643407 1.008 > 6 37 H 0.50000000000000 0.50000000000000 0.78713980356593 1.008 > 7 38 H 0.00000000000000 0.21286019643407 0.00000000000000 1.008 > 8 39 H 0.00000000000000 0.78713980356593 0.00000000000000 1.008 > 9 40 H 0.71286019643407 0.50000000000000 0.00000000000000 1.008 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.416141789999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.416141789999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.416141789999999 Atomic positions (fractional): *1 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 1 2 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 2 3 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 1 4 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 2 5 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 1 6 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 2 7 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 1 8 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 2 *9 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 3 10 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 3 11 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 3 12 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 3 *13 Al 0.00000000000000 0.00000000000000 0.00000000000000 26.982 > 4 14 Al 0.00000000000000 0.50000000000000 0.50000000000000 26.982 > 4 15 Al 0.50000000000000 0.00000000000000 0.50000000000000 26.982 > 4 16 Al 0.50000000000000 0.50000000000000 0.00000000000000 26.982 > 4 *17 H 0.78713980356593 0.00000000000000 0.00000000000000 1.008 > 5 18 H 0.50000000000000 0.00000000000000 0.71286019643407 1.008 > 6 19 H 0.00000000000000 0.00000000000000 0.78713980356593 1.008 > 7 20 H 0.50000000000000 0.71286019643407 0.00000000000000 1.008 > 8 21 H 0.50000000000000 0.28713980356593 0.00000000000000 1.008 > 9 22 H 0.21286019643407 0.00000000000000 0.00000000000000 1.008 > 10 23 H 0.78713980356593 0.50000000000000 0.50000000000000 1.008 > 5 24 H 0.50000000000000 0.50000000000000 0.21286019643407 1.008 > 6 25 H 0.00000000000000 0.50000000000000 0.28713980356593 1.008 > 7 26 H 0.50000000000000 0.21286019643407 0.50000000000000 1.008 > 8 27 H 0.50000000000000 0.78713980356593 0.50000000000000 1.008 > 9 28 H 0.21286019643407 0.50000000000000 0.50000000000000 1.008 > 10 29 H 0.28713980356593 0.00000000000000 0.50000000000000 1.008 > 5 30 H 0.00000000000000 0.00000000000000 0.21286019643407 1.008 > 6 31 H 0.50000000000000 0.00000000000000 0.28713980356593 1.008 > 7 32 H 0.00000000000000 0.71286019643407 0.50000000000000 1.008 > 8 33 H 0.00000000000000 0.28713980356593 0.50000000000000 1.008 > 9 34 H 0.71286019643407 0.00000000000000 0.50000000000000 1.008 > 10 35 H 0.28713980356593 0.50000000000000 0.00000000000000 1.008 > 5 36 H 0.00000000000000 0.50000000000000 0.71286019643407 1.008 > 6 37 H 0.50000000000000 0.50000000000000 0.78713980356593 1.008 > 7 38 H 0.00000000000000 0.21286019643407 0.00000000000000 1.008 > 8 39 H 0.00000000000000 0.78713980356593 0.00000000000000 1.008 > 9 40 H 0.71286019643407 0.50000000000000 0.00000000000000 1.008 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9405266 0.0000000 0.0000000 0.0000000 3.9405266 0.0000000 0.0000000 0.0000000 3.9405266 -------------------------- Born effective charges -------------------------- 1 Cs 1.1026813 0.0000000 0.0000000 0.0000000 1.1026813 0.0000000 0.0000000 0.0000000 1.1026813 2 Cs 1.1026813 0.0000000 0.0000000 0.0000000 1.1026813 0.0000000 0.0000000 0.0000000 1.1026813 3 Na 1.2545466 0.0000000 0.0000000 0.0000000 1.2545466 0.0000000 0.0000000 0.0000000 1.2545466 4 Al 2.0795400 0.0000000 0.0000000 0.0000000 2.0795400 0.0000000 0.0000000 0.0000000 2.0795400 5 H -1.1556912 0.0000000 0.0000000 0.0000000 -0.8070167 0.0000000 0.0000000 0.0000000 -0.8070167 6 H -0.8070167 0.0000000 0.0000000 0.0000000 -0.8070167 0.0000000 0.0000000 0.0000000 -1.1556912 7 H -0.8070167 0.0000000 0.0000000 0.0000000 -0.8070167 0.0000000 0.0000000 0.0000000 -1.1556912 8 H -0.8070167 0.0000000 0.0000000 0.0000000 -1.1556912 0.0000000 0.0000000 0.0000000 -0.8070167 9 H -0.8070167 0.0000000 0.0000000 0.0000000 -1.1556912 0.0000000 0.0000000 0.0000000 -0.8070167 10 H -1.1556912 0.0000000 0.0000000 0.0000000 -0.8070167 0.0000000 0.0000000 0.0000000 -0.8070167 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 120/120 Permutation basis: 2352/2352 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 70 Number of blocks in projector: 70 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 56 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 14 Use standard eigh solver. Tree of FC basis block matrices: - (70, 65), data: False |-- (14, 14), data: True |-- (56, 51), data: True ----- Solver_atoms: 1 -- 40 / 40 Time (Solver_compr_matrix_reshape): 0.000 Solver_block: 80 / 80 - Time: 0.012 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.012 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 120/120 Permutation basis: 2352/2352 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 70 Number of blocks in projector: 70 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 56 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 14 Use standard eigh solver. Tree of FC basis block matrices: - (70, 65), data: False |-- (14, 14), data: True |-- (56, 51), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-09 04:53:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:53:36]------------------------- 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 4.208070895000000 4.208070895000000 b 4.208070895000000 0.000000000000000 4.208070895000000 c 4.208070895000000 4.208070895000000 0.000000000000000 Atomic positions (fractional): 1 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 2 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 3 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 4 Al 0.00000000000000 0.00000000000000 0.00000000000000 26.982 5 H 0.21286019643407 0.78713980356593 0.78713980356593 1.008 6 H 0.21286019643407 0.21286019643407 0.78713980356593 1.008 7 H 0.78713980356593 0.78713980356593 0.21286019643407 1.008 8 H 0.21286019643407 0.78713980356593 0.21286019643407 1.008 9 H 0.78713980356593 0.21286019643407 0.78713980356593 1.008 10 H 0.78713980356593 0.21286019643407 0.21286019643407 1.008 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.416141789999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.416141789999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.416141789999999 Atomic positions (fractional): 1 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 1 2 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 2 3 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 1 4 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 2 5 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 1 6 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 2 7 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 1 8 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 2 9 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 9 10 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 9 11 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 9 12 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 9 13 Al 0.00000000000000 0.00000000000000 0.00000000000000 26.982 > 13 14 Al 0.00000000000000 0.50000000000000 0.50000000000000 26.982 > 13 15 Al 0.50000000000000 0.00000000000000 0.50000000000000 26.982 > 13 16 Al 0.50000000000000 0.50000000000000 0.00000000000000 26.982 > 13 17 H 0.78713980356593 0.00000000000000 0.00000000000000 1.008 > 17 18 H 0.50000000000000 0.00000000000000 0.71286019643407 1.008 > 18 19 H 0.00000000000000 0.00000000000000 0.78713980356593 1.008 > 19 20 H 0.50000000000000 0.71286019643407 0.00000000000000 1.008 > 20 21 H 0.50000000000000 0.28713980356593 0.00000000000000 1.008 > 21 22 H 0.21286019643407 0.00000000000000 0.00000000000000 1.008 > 22 23 H 0.78713980356593 0.50000000000000 0.50000000000000 1.008 > 17 24 H 0.50000000000000 0.50000000000000 0.21286019643407 1.008 > 18 25 H 0.00000000000000 0.50000000000000 0.28713980356593 1.008 > 19 26 H 0.50000000000000 0.21286019643407 0.50000000000000 1.008 > 20 27 H 0.50000000000000 0.78713980356593 0.50000000000000 1.008 > 21 28 H 0.21286019643407 0.50000000000000 0.50000000000000 1.008 > 22 29 H 0.28713980356593 0.00000000000000 0.50000000000000 1.008 > 17 30 H 0.00000000000000 0.00000000000000 0.21286019643407 1.008 > 18 31 H 0.50000000000000 0.00000000000000 0.28713980356593 1.008 > 19 32 H 0.00000000000000 0.71286019643407 0.50000000000000 1.008 > 20 33 H 0.00000000000000 0.28713980356593 0.50000000000000 1.008 > 21 34 H 0.71286019643407 0.00000000000000 0.50000000000000 1.008 > 22 35 H 0.28713980356593 0.50000000000000 0.00000000000000 1.008 > 17 36 H 0.00000000000000 0.50000000000000 0.71286019643407 1.008 > 18 37 H 0.50000000000000 0.50000000000000 0.78713980356593 1.008 > 19 38 H 0.00000000000000 0.21286019643407 0.00000000000000 1.008 > 20 39 H 0.00000000000000 0.78713980356593 0.00000000000000 1.008 > 21 40 H 0.71286019643407 0.50000000000000 0.00000000000000 1.008 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9405266 0.0000000 0.0000000 0.0000000 3.9405266 0.0000000 0.0000000 0.0000000 3.9405266 -------------------------- Born effective charges -------------------------- 1 Cs 1.1026813 0.0000000 0.0000000 0.0000000 1.1026813 0.0000000 0.0000000 0.0000000 1.1026813 2 Cs 1.1026813 0.0000000 0.0000000 0.0000000 1.1026813 0.0000000 0.0000000 0.0000000 1.1026813 3 Na 1.2545466 0.0000000 0.0000000 0.0000000 1.2545466 0.0000000 0.0000000 0.0000000 1.2545466 4 Al 2.0795400 0.0000000 0.0000000 0.0000000 2.0795400 0.0000000 0.0000000 0.0000000 2.0795400 5 H -1.1556912 0.0000000 0.0000000 0.0000000 -0.8070167 0.0000000 0.0000000 0.0000000 -0.8070167 6 H -0.8070167 0.0000000 0.0000000 0.0000000 -0.8070167 0.0000000 0.0000000 0.0000000 -1.1556912 7 H -0.8070167 0.0000000 0.0000000 0.0000000 -0.8070167 0.0000000 0.0000000 0.0000000 -1.1556912 8 H -0.8070167 0.0000000 0.0000000 0.0000000 -1.1556912 0.0000000 0.0000000 0.0000000 -0.8070167 9 H -0.8070167 0.0000000 0.0000000 0.0000000 -1.1556912 0.0000000 0.0000000 0.0000000 -0.8070167 10 H -1.1556912 0.0000000 0.0000000 0.0000000 -0.8070167 0.0000000 0.0000000 0.0000000 -0.8070167 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000217 (xxx) -0.00000217 (xxx) -0.00000217 (xxx) 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 2026-01-09 04:53:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:53:38]------------------------- 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 4.208070895000000 4.208070895000000 b 4.208070895000000 0.000000000000000 4.208070895000000 c 4.208070895000000 4.208070895000000 0.000000000000000 Atomic positions (fractional): 1 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 2 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 3 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 4 Al 0.00000000000000 0.00000000000000 0.00000000000000 26.982 5 H 0.21286019643407 0.78713980356593 0.78713980356593 1.008 6 H 0.21286019643407 0.21286019643407 0.78713980356593 1.008 7 H 0.78713980356593 0.78713980356593 0.21286019643407 1.008 8 H 0.21286019643407 0.78713980356593 0.21286019643407 1.008 9 H 0.78713980356593 0.21286019643407 0.78713980356593 1.008 10 H 0.78713980356593 0.21286019643407 0.21286019643407 1.008 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.416141789999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.416141789999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.416141789999999 Atomic positions (fractional): 1 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 1 2 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 2 3 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 1 4 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 2 5 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 1 6 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 2 7 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 1 8 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 2 9 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 9 10 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 9 11 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 9 12 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 9 13 Al 0.00000000000000 0.00000000000000 0.00000000000000 26.982 > 13 14 Al 0.00000000000000 0.50000000000000 0.50000000000000 26.982 > 13 15 Al 0.50000000000000 0.00000000000000 0.50000000000000 26.982 > 13 16 Al 0.50000000000000 0.50000000000000 0.00000000000000 26.982 > 13 17 H 0.78713980356593 0.00000000000000 0.00000000000000 1.008 > 17 18 H 0.50000000000000 0.00000000000000 0.71286019643407 1.008 > 18 19 H 0.00000000000000 0.00000000000000 0.78713980356593 1.008 > 19 20 H 0.50000000000000 0.71286019643407 0.00000000000000 1.008 > 20 21 H 0.50000000000000 0.28713980356593 0.00000000000000 1.008 > 21 22 H 0.21286019643407 0.00000000000000 0.00000000000000 1.008 > 22 23 H 0.78713980356593 0.50000000000000 0.50000000000000 1.008 > 17 24 H 0.50000000000000 0.50000000000000 0.21286019643407 1.008 > 18 25 H 0.00000000000000 0.50000000000000 0.28713980356593 1.008 > 19 26 H 0.50000000000000 0.21286019643407 0.50000000000000 1.008 > 20 27 H 0.50000000000000 0.78713980356593 0.50000000000000 1.008 > 21 28 H 0.21286019643407 0.50000000000000 0.50000000000000 1.008 > 22 29 H 0.28713980356593 0.00000000000000 0.50000000000000 1.008 > 17 30 H 0.00000000000000 0.00000000000000 0.21286019643407 1.008 > 18 31 H 0.50000000000000 0.00000000000000 0.28713980356593 1.008 > 19 32 H 0.00000000000000 0.71286019643407 0.50000000000000 1.008 > 20 33 H 0.00000000000000 0.28713980356593 0.50000000000000 1.008 > 21 34 H 0.71286019643407 0.00000000000000 0.50000000000000 1.008 > 22 35 H 0.28713980356593 0.50000000000000 0.00000000000000 1.008 > 17 36 H 0.00000000000000 0.50000000000000 0.71286019643407 1.008 > 18 37 H 0.50000000000000 0.50000000000000 0.78713980356593 1.008 > 19 38 H 0.00000000000000 0.21286019643407 0.00000000000000 1.008 > 20 39 H 0.00000000000000 0.78713980356593 0.00000000000000 1.008 > 21 40 H 0.71286019643407 0.50000000000000 0.00000000000000 1.008 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.9405266 0.0000000 0.0000000 0.0000000 3.9405266 0.0000000 0.0000000 0.0000000 3.9405266 -------------------------- Born effective charges -------------------------- 1 Cs 1.1026813 0.0000000 0.0000000 0.0000000 1.1026813 0.0000000 0.0000000 0.0000000 1.1026813 2 Cs 1.1026813 0.0000000 0.0000000 0.0000000 1.1026813 0.0000000 0.0000000 0.0000000 1.1026813 3 Na 1.2545466 0.0000000 0.0000000 0.0000000 1.2545466 0.0000000 0.0000000 0.0000000 1.2545466 4 Al 2.0795400 0.0000000 0.0000000 0.0000000 2.0795400 0.0000000 0.0000000 0.0000000 2.0795400 5 H -1.1556912 0.0000000 0.0000000 0.0000000 -0.8070167 0.0000000 0.0000000 0.0000000 -0.8070167 6 H -0.8070167 0.0000000 0.0000000 0.0000000 -0.8070167 0.0000000 0.0000000 0.0000000 -1.1556912 7 H -0.8070167 0.0000000 0.0000000 0.0000000 -0.8070167 0.0000000 0.0000000 0.0000000 -1.1556912 8 H -0.8070167 0.0000000 0.0000000 0.0000000 -1.1556912 0.0000000 0.0000000 0.0000000 -0.8070167 9 H -0.8070167 0.0000000 0.0000000 0.0000000 -1.1556912 0.0000000 0.0000000 0.0000000 -0.8070167 10 H -1.1556912 0.0000000 0.0000000 0.0000000 -0.8070167 0.0000000 0.0000000 0.0000000 -0.8070167 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000217 (xxx) -0.00000217 (xxx) -0.00000217 (xxx) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 10 10 10 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.78, Number of G-points: 307, Lambda: 0.16 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/47) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 47 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.470 ( 0.000 0.000 0.000) 0.000 2.470 ( 0.000 0.000 0.000) 0.000 2.470 ( 0.000 0.000 0.000) 0.000 4.052 ( 0.000 0.000 0.000) 0.000 4.052 ( 0.000 0.000 0.000) 0.000 4.052 ( 0.000 0.000 0.000) 0.000 6.640 ( 0.000 0.000 0.000) 0.000 6.640 ( 0.000 0.000 0.000) 0.000 6.640 ( 0.000 0.000 0.000) 0.000 16.410 ( 0.000 0.000 0.000) 0.000 16.410 ( 0.000 0.000 0.000) 0.000 16.410 ( 0.000 0.000 0.000) 0.000 21.739 ( 0.000 0.000 0.000) 0.000 21.739 ( 0.000 0.000 0.000) 0.000 21.739 ( 0.000 0.000 0.000) 0.000 22.052 ( 0.000 0.000 0.000) 0.000 22.052 ( 0.000 0.000 0.000) 0.000 22.052 ( 0.000 0.000 0.000) 0.000 25.857 ( 0.000 0.000 0.000) 0.000 25.857 ( 0.000 0.000 0.000) 0.000 25.857 ( 0.000 0.000 0.000) 0.000 31.740 ( 0.000 0.000 0.000) 0.000 31.740 ( 0.000 0.000 0.000) 0.000 36.301 ( 0.000 0.000 0.000) 0.000 36.301 ( 0.000 0.000 0.000) 0.000 36.301 ( 0.000 0.000 0.000) 0.000 42.877 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/47) ======================= q-point: ( 0.10 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.463 ( -12.704 12.704 12.704) 22.004 0.463 ( -12.704 12.704 12.704) 22.004 0.862 ( -23.117 23.117 23.117) 40.040 2.437 ( 1.722 -1.722 -1.722) 2.982 2.451 ( 1.051 -1.051 -1.051) 1.821 2.451 ( 1.051 -1.051 -1.051) 1.821 4.061 ( -0.529 0.529 0.529) 0.917 4.061 ( -0.529 0.529 0.529) 0.917 4.149 ( 0.246 -0.246 -0.246) 0.426 6.641 ( -0.076 0.076 0.076) 0.131 6.641 ( -0.076 0.076 0.076) 0.131 7.345 ( 1.932 -1.932 -1.932) 3.347 16.477 ( -3.621 3.621 3.621) 6.271 16.477 ( -3.621 3.621 3.621) 6.271 16.494 ( -4.546 4.546 4.546) 7.874 21.790 ( -2.788 2.788 2.788) 4.829 21.790 ( -2.788 2.788 2.788) 4.829 22.095 ( -2.305 2.305 2.305) 3.992 22.099 ( -2.582 2.582 2.582) 4.472 22.099 ( -2.582 2.582 2.582) 4.472 25.869 ( -0.647 0.647 0.647) 1.120 25.869 ( -0.647 0.647 0.647) 1.120 25.874 ( -0.915 0.915 0.915) 1.585 27.015 ( -2.219 2.219 2.219) 3.844 31.794 ( -2.976 2.976 2.976) 5.155 31.794 ( -2.976 2.976 2.976) 5.155 36.247 ( 2.953 -2.953 -2.953) 5.115 36.247 ( 2.953 -2.953 -2.953) 5.115 38.330 ( -3.493 3.493 3.493) 6.051 42.858 ( 1.024 -1.024 -1.024) 1.773 ======================= Grid point 2 (3/47) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.897 ( -11.523 11.523 11.523) 19.958 0.897 ( -11.523 11.523 11.523) 19.958 1.603 ( -17.650 17.650 17.650) 30.571 2.364 ( 2.011 -2.011 -2.011) 3.484 2.395 ( 2.106 -2.106 -2.106) 3.647 2.395 ( 2.106 -2.106 -2.106) 3.647 4.088 ( -0.918 0.918 0.918) 1.589 4.088 ( -0.918 0.918 0.918) 1.589 4.157 ( -1.074 1.074 1.074) 1.860 6.643 ( -0.003 0.003 0.003) 0.005 6.643 ( -0.003 0.003 0.003) 0.005 7.244 ( 3.691 -3.691 -3.691) 6.393 16.649 ( -5.696 5.696 5.696) 9.866 16.649 ( -5.696 5.696 5.696) 9.866 16.712 ( -7.273 7.273 7.273) 12.598 21.922 ( -4.322 4.322 4.322) 7.486 21.922 ( -4.322 4.322 4.322) 7.486 22.205 ( -3.700 3.700 3.700) 6.409 22.230 ( -4.640 4.640 4.640) 8.036 22.230 ( -4.640 4.640 4.640) 8.036 25.896 ( -0.755 0.755 0.755) 1.307 25.896 ( -0.755 0.755 0.755) 1.307 25.917 ( -1.454 1.454 1.454) 2.519 27.122 ( -3.606 3.606 3.606) 6.245 31.945 ( -5.318 5.318 5.318) 9.212 31.945 ( -5.318 5.318 5.318) 9.212 36.099 ( 5.186 -5.186 -5.186) 8.982 36.099 ( 5.186 -5.186 -5.186) 8.982 38.503 ( -5.900 5.900 5.900) 10.220 42.805 ( 1.929 -1.929 -1.929) 3.342 ======================= Grid point 3 (4/47) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.277 ( -9.718 9.718 9.718) 16.831 1.277 ( -9.718 9.718 9.718) 16.831 2.061 ( -7.389 7.389 7.389) 12.798 2.301 ( 3.118 -3.118 -3.118) 5.400 2.301 ( 3.118 -3.118 -3.118) 5.400 2.328 ( -0.583 0.583 0.583) 1.009 4.123 ( -1.001 1.001 1.001) 1.734 4.123 ( -1.001 1.001 1.001) 1.734 4.251 ( -4.369 4.369 4.369) 7.567 6.640 ( 0.152 -0.152 -0.152) 0.262 6.640 ( 0.152 -0.152 -0.152) 0.262 7.091 ( 4.713 -4.713 -4.713) 8.163 16.856 ( -5.502 5.502 5.502) 9.529 16.856 ( -5.502 5.502 5.502) 9.529 16.978 ( -7.176 7.176 7.176) 12.429 22.076 ( -4.034 4.034 4.034) 6.988 22.076 ( -4.034 4.034 4.034) 6.988 22.341 ( -3.665 3.665 3.665) 6.348 22.413 ( -5.296 5.296 5.296) 9.173 22.413 ( -5.296 5.296 5.296) 9.173 25.917 ( -0.356 0.356 0.356) 0.616 25.917 ( -0.356 0.356 0.356) 0.616 25.970 ( -1.429 1.429 1.429) 2.474 27.255 ( -3.619 3.619 3.619) 6.268 32.155 ( -6.109 6.109 6.109) 10.581 32.155 ( -6.109 6.109 6.109) 10.581 35.896 ( 5.855 -5.855 -5.855) 10.141 35.896 ( 5.855 -5.855 -5.855) 10.141 38.727 ( -6.271 6.271 6.271) 10.862 42.727 ( 2.332 -2.332 -2.332) 4.038 ======================= Grid point 4 (5/47) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.579 ( -6.994 6.994 6.994) 12.114 1.579 ( -6.994 6.994 6.994) 12.114 2.178 ( 3.596 -3.596 -3.596) 6.229 2.178 ( 3.596 -3.596 -3.596) 6.229 2.185 ( -1.510 1.510 1.510) 2.615 2.372 ( -0.601 0.601 0.601) 1.040 4.154 ( -0.665 0.665 0.665) 1.152 4.154 ( -0.665 0.665 0.665) 1.152 4.437 ( -5.096 5.096 5.096) 8.827 6.634 ( 0.175 -0.175 -0.175) 0.303 6.634 ( 0.175 -0.175 -0.175) 0.303 6.932 ( 3.754 -3.754 -3.754) 6.502 17.017 ( -3.306 3.306 3.306) 5.726 17.017 ( -3.306 3.306 3.306) 5.726 17.191 ( -4.389 4.389 4.389) 7.601 22.193 ( -2.364 2.364 2.364) 4.094 22.193 ( -2.364 2.364 2.364) 4.094 22.450 ( -2.248 2.248 2.248) 3.893 22.579 ( -3.609 3.609 3.609) 6.251 22.579 ( -3.609 3.609 3.609) 6.251 25.922 ( 0.005 -0.005 -0.005) 0.008 25.922 ( 0.005 -0.005 -0.005) 0.008 26.013 ( -0.873 0.873 0.873) 1.512 27.363 ( -2.241 2.241 2.241) 3.882 32.349 ( -4.307 4.307 4.307) 7.461 32.349 ( -4.307 4.307 4.307) 7.461 35.711 ( 4.088 -4.088 -4.088) 7.081 35.711 ( 4.088 -4.088 -4.088) 7.081 38.919 ( -4.107 4.107 4.107) 7.113 42.651 ( 1.688 -1.688 -1.688) 2.923 ======================= Grid point 5 (6/47) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.726 ( -0.000 0.000 0.000) 0.000 1.726 ( -0.000 0.000 0.000) 0.000 2.092 ( -0.000 0.000 0.000) 0.000 2.092 ( -0.000 0.000 0.000) 0.000 2.217 ( -0.000 0.000 0.000) 0.000 2.371 ( -0.000 0.000 0.000) 0.000 4.167 ( -0.000 0.000 0.000) 0.000 4.167 ( -0.000 0.000 0.000) 0.000 4.541 ( -0.000 0.000 0.000) 0.000 6.630 ( -0.000 0.000 0.000) 0.000 6.630 ( -0.000 0.000 0.000) 0.000 6.858 ( -0.000 0.000 0.000) 0.000 17.078 ( -0.000 0.000 0.000) 0.000 17.078 ( -0.000 0.000 0.000) 0.000 17.272 ( -0.000 0.000 0.000) 0.000 22.237 ( -0.000 0.000 0.000) 0.000 22.237 ( -0.000 0.000 0.000) 0.000 22.491 ( -0.000 0.000 0.000) 0.000 22.647 ( -0.000 0.000 0.000) 0.000 22.647 ( -0.000 0.000 0.000) 0.000 25.921 ( -0.000 0.000 0.000) 0.000 25.921 ( -0.000 0.000 0.000) 0.000 26.029 ( -0.000 0.000 0.000) 0.000 27.404 ( -0.000 0.000 0.000) 0.000 32.431 ( -0.000 0.000 0.000) 0.000 32.431 ( -0.000 0.000 0.000) 0.000 35.633 ( -0.000 0.000 0.000) 0.000 35.633 ( -0.000 0.000 0.000) 0.000 38.996 ( -0.000 0.000 0.000) 0.000 42.619 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 12 (7/47) ======================= q-point: ( 0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.629 ( -0.000 0.000 25.618) 25.618 0.629 ( -0.000 0.000 25.618) 25.618 0.875 ( -0.000 0.000 35.116) 35.116 2.428 ( 0.000 -0.000 -3.405) 3.405 2.428 ( 0.000 -0.000 -3.405) 3.405 2.441 ( 0.000 -0.000 -2.352) 2.352 4.049 ( 0.000 -0.000 -0.236) 0.236 4.049 ( 0.000 -0.000 -0.236) 0.236 4.187 ( -0.000 0.000 2.314) 2.314 6.645 ( -0.000 0.000 0.454) 0.454 6.645 ( -0.000 0.000 0.454) 0.454 7.305 ( 0.000 -0.000 -5.962) 5.962 16.497 ( -0.000 0.000 7.054) 7.054 16.497 ( -0.000 0.000 7.054) 7.054 16.524 ( -0.000 0.000 9.280) 9.280 21.798 ( -0.000 0.000 4.954) 4.954 21.798 ( -0.000 0.000 4.954) 4.954 22.089 ( -0.000 0.000 3.081) 3.081 22.089 ( -0.000 0.000 3.081) 3.081 22.158 ( -0.000 0.000 8.634) 8.634 25.872 ( -0.000 0.000 1.122) 1.122 25.872 ( -0.000 0.000 1.122) 1.122 25.981 ( -0.000 0.000 10.138) 10.138 26.932 ( 0.000 -0.000 -3.212) 3.212 31.681 ( 0.000 -0.000 -4.854) 4.854 32.008 ( -0.000 0.000 22.036) 22.036 36.273 ( 0.000 -0.000 -2.275) 2.275 36.273 ( 0.000 -0.000 -2.275) 2.275 38.231 ( 0.000 -0.000 -3.256) 3.256 42.853 ( 0.000 -0.000 -2.013) 2.013 ======================= Grid point 13 (8/47) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.896 ( -0.868 0.868 22.731) 22.765 0.976 ( -4.118 4.118 22.294) 23.042 1.479 ( -13.463 13.463 25.692) 31.978 2.358 ( 1.263 -1.263 -4.352) 4.704 2.370 ( 0.763 -0.763 -4.790) 4.910 2.418 ( -0.022 0.022 -2.670) 2.671 4.056 ( -0.895 0.895 -0.337) 1.309 4.063 ( -1.370 1.370 -0.391) 1.977 4.197 ( 1.147 -1.147 2.994) 3.405 6.648 ( 0.256 -0.256 0.551) 0.660 6.651 ( 0.092 -0.092 0.551) 0.566 7.222 ( 0.473 -0.473 -7.614) 7.643 16.632 ( -2.897 2.897 8.934) 9.829 16.636 ( -3.119 3.119 9.116) 10.127 16.696 ( -3.403 3.403 11.877) 12.815 21.902 ( -2.471 2.471 6.944) 7.774 21.924 ( -3.519 3.519 8.057) 9.470 22.164 ( -2.468 2.468 4.188) 5.451 22.170 ( -3.034 3.034 4.277) 6.058 22.292 ( -0.970 0.970 11.343) 11.426 25.790 ( 4.226 -4.226 -1.948) 6.286 25.890 ( -0.378 0.378 0.858) 1.011 26.137 ( 0.568 -0.568 14.320) 14.343 26.991 ( -6.790 6.790 -3.129) 10.100 31.687 ( -6.212 6.212 -6.301) 10.811 32.264 ( 4.232 -4.232 29.938) 30.531 36.150 ( 6.099 -6.099 -3.757) 9.408 36.196 ( 3.655 -3.655 -2.975) 5.963 38.315 ( -9.445 9.445 -4.570) 14.118 42.811 ( 0.992 -0.992 -2.864) 3.189 ======================= Grid point 14 (9/47) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.202 ( -4.486 4.486 16.821) 17.978 1.325 ( -4.775 4.775 17.985) 19.211 1.989 ( -8.303 8.303 12.970) 17.496 2.279 ( 1.582 -1.582 -5.835) 6.249 2.289 ( 0.348 -0.348 -3.153) 3.191 2.381 ( 0.896 -0.896 -0.881) 1.544 4.082 ( -1.566 1.566 -0.331) 2.239 4.108 ( -2.188 2.188 0.653) 3.162 4.228 ( -1.264 1.264 3.163) 3.633 6.647 ( 0.383 -0.383 0.545) 0.769 6.652 ( 0.331 -0.331 0.423) 0.631 7.098 ( 2.161 -2.161 -7.688) 8.273 16.823 ( -3.950 3.950 8.544) 10.208 16.836 ( -3.986 3.986 9.257) 10.838 16.939 ( -4.844 4.844 11.208) 13.135 22.059 ( -3.019 3.019 7.492) 8.624 22.122 ( -2.440 2.440 11.776) 12.271 22.294 ( -3.750 3.750 4.531) 6.975 22.331 ( -5.562 5.562 5.359) 9.518 22.458 ( -1.240 1.240 11.356) 11.490 25.663 ( 0.412 -0.412 -9.942) 9.959 25.905 ( -0.397 0.397 -0.057) 0.564 26.274 ( 3.426 -3.426 16.471) 17.169 27.138 ( -7.292 7.292 -1.404) 10.408 31.823 ( -11.216 11.216 -6.133) 17.007 32.507 ( 6.617 -6.617 31.505) 32.865 35.938 ( 6.716 -6.716 -4.726) 10.609 36.039 ( 6.305 -6.305 -2.975) 9.400 38.520 ( -11.743 11.743 -4.835) 17.297 42.741 ( 1.685 -1.685 -3.270) 4.046 ======================= Grid point 15 (10/47) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.491 ( -5.287 5.287 11.707) 13.891 1.613 ( -3.656 3.656 12.678) 13.691 2.163 ( -1.646 1.646 1.218) 2.627 2.163 ( 2.080 -2.080 -5.659) 6.378 2.239 ( 2.043 -2.043 -2.227) 3.648 2.393 ( -0.082 0.082 2.724) 2.727 4.119 ( -1.702 1.702 -0.225) 2.418 4.154 ( -0.706 0.706 0.581) 1.155 4.354 ( -5.637 5.637 3.015) 8.523 6.644 ( 0.443 -0.443 0.797) 1.014 6.645 ( 0.505 -0.505 0.185) 0.737 6.951 ( 2.819 -2.819 -6.147) 7.327 16.998 ( -2.906 2.906 6.268) 7.495 17.018 ( -2.464 2.464 7.505) 8.274 17.161 ( -3.800 3.800 7.696) 9.387 22.199 ( -1.596 1.596 6.128) 6.531 22.294 ( 0.639 -0.639 12.999) 13.031 22.429 ( -2.848 2.848 4.165) 5.794 22.538 ( -4.579 4.579 7.590) 9.977 22.603 ( -0.784 0.784 8.193) 8.268 25.539 ( -4.503 4.503 -18.720) 19.773 25.909 ( -0.398 0.398 -0.686) 0.887 26.364 ( 5.535 -5.535 16.630) 18.380 27.281 ( -5.415 5.415 -0.864) 7.706 32.054 ( -12.970 12.970 -4.528) 18.894 32.666 ( 9.201 -9.201 25.389) 28.529 35.755 ( 4.968 -4.968 -1.309) 7.147 35.845 ( 6.941 -6.941 -2.251) 10.071 38.726 ( -10.782 10.782 -6.640) 16.631 42.664 ( 1.558 -1.558 -2.754) 3.527 ======================= Grid point 16 (11/47) ======================= q-point: ( 0.50 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.716 ( -3.479 3.479 7.423) 8.906 1.747 ( 1.074 -1.074 1.177) 1.922 2.095 ( -0.323 0.323 1.084) 1.176 2.123 ( 2.965 -2.965 -2.718) 4.997 2.218 ( -0.340 0.340 1.085) 1.187 2.396 ( 1.117 -1.117 1.120) 1.936 4.152 ( -1.133 1.133 -0.099) 1.606 4.159 ( -0.036 0.036 -0.926) 0.927 4.494 ( -3.425 3.425 -0.734) 4.898 6.635 ( 0.376 -0.376 0.012) 0.532 6.647 ( 0.449 -0.449 1.446) 1.579 6.848 ( 0.688 -0.688 -2.805) 2.969 17.094 ( -0.249 0.249 3.060) 3.080 17.114 ( 0.600 -0.600 4.462) 4.542 17.280 ( -0.627 0.627 2.853) 2.988 22.270 ( 0.699 -0.699 3.695) 3.825 22.391 ( 4.040 -4.040 12.426) 13.676 22.509 ( -0.126 0.126 2.791) 2.796 22.671 ( 0.884 -0.884 2.878) 3.138 22.687 ( 0.586 -0.586 7.869) 7.913 25.445 ( -9.700 9.700 -24.779) 28.323 25.912 ( -0.521 0.521 -0.415) 0.846 26.408 ( 7.150 -7.150 16.216) 19.110 27.359 ( -2.569 2.569 -2.323) 4.313 32.295 ( -9.798 9.798 -2.228) 14.034 32.650 ( 11.443 -11.443 13.122) 20.835 35.683 ( 4.411 -4.411 -1.059) 6.327 35.698 ( 2.092 -2.092 6.336) 6.993 38.848 ( -7.339 7.339 -9.897) 14.341 42.615 ( 0.295 -0.295 -1.234) 1.303 ======================= Grid point 17 (12/47) ======================= q-point: (-0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.606 ( 5.910 -5.910 -7.404) 11.165 1.765 ( 5.757 -5.757 2.906) 8.645 2.081 ( -2.505 2.505 -0.705) 3.612 2.188 ( -2.475 2.475 5.604) 6.608 2.205 ( 1.351 -1.351 -0.909) 2.115 2.401 ( 0.545 -0.545 2.127) 2.262 4.137 ( 0.236 -0.236 -2.337) 2.360 4.166 ( -0.067 0.067 -0.019) 0.096 4.466 ( 2.435 -2.435 -5.255) 6.283 6.630 ( 0.018 -0.018 -0.048) 0.055 6.655 ( 0.590 -0.590 1.841) 2.022 6.870 ( -3.415 3.415 0.645) 4.873 17.078 ( 3.100 -3.100 -0.009) 4.385 17.092 ( 4.025 -4.025 1.130) 5.803 17.253 ( 3.546 -3.546 -1.490) 5.231 22.253 ( 3.072 -3.072 1.281) 4.530 22.390 ( 7.879 -7.879 11.034) 15.681 22.497 ( 2.744 -2.744 0.419) 3.904 22.625 ( 3.401 -3.401 -1.684) 5.096 22.679 ( 5.659 -5.659 3.448) 8.714 25.424 ( -13.225 13.225 -24.489) 30.814 25.923 ( -0.392 0.392 0.131) 0.570 26.410 ( 8.640 -8.640 15.773) 19.953 27.344 ( 0.088 -0.088 -5.073) 5.075 32.430 ( -2.181 2.181 -0.049) 3.085 32.453 ( 11.710 -11.710 1.644) 16.641 35.635 ( -1.124 1.124 0.120) 1.594 35.795 ( -0.246 0.246 12.585) 12.590 38.832 ( -2.715 2.715 -12.686) 13.255 42.625 ( -1.497 1.497 0.439) 2.162 ======================= Grid point 18 (13/47) ======================= q-point: (-0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.333 ( 8.582 -8.582 -8.710) 14.939 1.565 ( 12.068 -12.068 1.692) 17.151 2.138 ( 3.519 -3.519 -2.382) 5.517 2.173 ( -4.626 4.626 -1.310) 6.672 2.305 ( -2.280 2.280 4.115) 5.228 2.380 ( 2.519 -2.519 1.100) 3.729 4.097 ( 0.288 -0.288 -3.075) 3.102 4.155 ( 0.964 -0.964 0.019) 1.363 4.308 ( 4.507 -4.507 -4.399) 7.745 6.632 ( -0.238 0.238 -0.070) 0.343 6.661 ( 0.620 -0.620 1.517) 1.752 7.000 ( -5.704 5.704 1.628) 8.229 16.954 ( 6.021 -6.021 -1.970) 8.740 16.960 ( 6.678 -6.678 -1.317) 9.536 17.089 ( 7.198 -7.198 -3.784) 10.860 22.161 ( 4.941 -4.941 -0.348) 6.996 22.277 ( 11.004 -11.004 7.790) 17.403 22.393 ( 4.610 -4.610 -2.641) 7.034 22.490 ( 5.349 -5.349 -2.481) 7.962 22.528 ( 6.909 -6.909 -1.898) 9.954 25.485 ( -12.953 12.953 -18.153) 25.789 25.928 ( 0.219 -0.219 0.152) 0.345 26.369 ( 10.084 -10.084 14.463) 20.311 27.245 ( 1.646 -1.646 -7.336) 7.696 32.176 ( 9.676 -9.676 -3.807) 14.204 32.392 ( 5.713 -5.713 1.331) 8.188 35.735 ( -6.426 6.426 0.801) 9.122 35.977 ( -1.419 1.419 13.336) 13.487 38.693 ( 1.166 -1.166 -12.745) 12.851 42.688 ( -2.646 2.646 1.201) 3.929 ======================= Grid point 19 (14/47) ======================= q-point: (-0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.003 ( 11.062 -11.062 -7.029) 17.151 1.258 ( 15.432 -15.432 2.028) 21.918 1.860 ( 15.376 -15.376 -7.060) 22.862 2.269 ( -4.625 4.625 -1.083) 6.629 2.374 ( -0.809 0.809 1.517) 1.901 2.390 ( -1.800 1.800 2.001) 3.238 4.059 ( 0.039 -0.039 -2.213) 2.214 4.125 ( 1.496 -1.496 0.032) 2.116 4.195 ( 2.339 -2.339 -0.674) 3.376 6.637 ( -0.213 0.213 -0.079) 0.312 6.660 ( 0.610 -0.610 0.774) 1.159 7.153 ( -5.615 5.615 0.768) 7.978 16.764 ( 7.659 -7.659 -1.857) 10.989 16.765 ( 7.394 -7.394 -2.060) 10.658 16.848 ( 8.929 -8.929 -3.195) 13.026 22.022 ( 5.895 -5.895 -0.912) 8.387 22.071 ( 10.350 -10.350 1.969) 14.769 22.241 ( 4.533 -4.533 -3.194) 7.162 22.330 ( 6.071 -6.071 -1.168) 8.664 22.342 ( 6.331 -6.331 -1.933) 9.159 25.595 ( -9.765 9.765 -9.223) 16.607 25.914 ( 0.908 -0.908 -0.118) 1.289 26.268 ( 10.688 -10.688 9.900) 18.068 27.114 ( 1.995 -1.995 -6.294) 6.897 31.936 ( 6.413 -6.413 -3.453) 9.704 32.217 ( 9.756 -9.756 1.393) 13.868 35.929 ( -8.369 8.369 0.743) 11.859 36.152 ( -1.808 1.808 8.764) 9.129 38.505 ( 3.232 -3.232 -8.681) 9.811 42.766 ( -2.688 2.688 0.888) 3.903 ======================= Grid point 20 (15/47) ======================= q-point: (-0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.663 ( 13.138 -13.138 0.000) 18.580 0.881 ( 17.519 -17.519 0.000) 24.775 1.317 ( 24.210 -24.210 0.000) 34.238 2.367 ( -3.943 3.943 0.000) 5.577 2.420 ( -1.749 1.749 0.000) 2.473 2.439 ( -1.269 1.269 0.000) 1.794 4.047 ( -0.150 0.150 0.000) 0.211 4.089 ( 1.411 -1.411 0.000) 1.996 4.163 ( 0.612 -0.612 0.000) 0.866 6.640 ( -0.060 0.060 0.000) 0.085 6.651 ( 0.471 -0.471 0.000) 0.666 7.275 ( -4.226 4.226 0.000) 5.976 16.578 ( 6.509 -6.509 0.000) 9.205 16.580 ( 6.523 -6.523 0.000) 9.225 16.621 ( 7.978 -7.978 0.000) 11.283 21.875 ( 6.396 -6.396 0.000) 9.045 21.878 ( 5.263 -5.263 0.000) 7.443 22.127 ( 3.176 -3.176 0.000) 4.491 22.186 ( 5.186 -5.186 0.000) 7.334 22.191 ( 5.296 -5.296 0.000) 7.489 25.726 ( -5.879 5.879 0.000) 8.314 25.888 ( 1.100 -1.100 0.000) 1.555 26.092 ( 9.056 -9.056 0.000) 12.807 27.026 ( 1.857 -1.857 0.000) 2.626 31.801 ( 3.197 -3.197 0.000) 4.521 31.991 ( 9.359 -9.359 0.000) 13.236 36.122 ( -7.045 7.045 0.000) 9.963 36.251 ( -1.775 1.775 0.000) 2.510 38.366 ( 3.539 -3.539 0.000) 5.004 42.828 ( -1.990 1.990 0.000) 2.814 ======================= Grid point 23 (16/47) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.198 ( -0.000 0.000 21.862) 21.862 1.198 ( -0.000 0.000 21.862) 21.862 1.636 ( -0.000 0.000 28.363) 28.363 2.317 ( 0.000 -0.000 -5.616) 5.616 2.317 ( 0.000 -0.000 -5.616) 5.616 2.363 ( 0.000 -0.000 -4.012) 4.012 4.040 ( 0.000 -0.000 -0.523) 0.523 4.040 ( 0.000 -0.000 -0.523) 0.523 4.239 ( -0.000 0.000 1.384) 1.384 6.660 ( -0.000 0.000 0.740) 0.740 6.660 ( -0.000 0.000 0.740) 0.740 7.127 ( 0.000 -0.000 -8.214) 8.214 16.717 ( -0.000 0.000 10.684) 10.684 16.717 ( -0.000 0.000 10.684) 10.684 16.820 ( -0.000 0.000 14.752) 14.752 21.970 ( -0.000 0.000 9.383) 9.383 21.970 ( -0.000 0.000 9.383) 9.383 22.194 ( -0.000 0.000 5.539) 5.539 22.194 ( -0.000 0.000 5.539) 5.539 22.434 ( -0.000 0.000 13.787) 13.787 25.895 ( -0.000 0.000 0.377) 0.377 25.895 ( -0.000 0.000 0.377) 0.377 26.307 ( -0.000 0.000 16.412) 16.412 26.840 ( 0.000 -0.000 -4.153) 4.153 31.524 ( 0.000 -0.000 -7.895) 7.895 32.746 ( -0.000 0.000 39.017) 39.017 36.200 ( 0.000 -0.000 -3.646) 3.646 36.200 ( 0.000 -0.000 -3.646) 3.646 38.089 ( 0.000 -0.000 -9.323) 9.323 42.785 ( 0.000 -0.000 -3.560) 3.560 ======================= Grid point 24 (17/47) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.413 ( 1.559 -1.559 19.787) 19.910 1.465 ( -1.925 1.925 18.262) 18.463 2.008 ( -4.251 4.251 17.118) 18.143 2.238 ( 0.868 -0.868 -5.942) 6.067 2.254 ( -0.348 0.348 -3.158) 3.196 2.335 ( -1.649 1.649 -3.813) 4.469 4.045 ( -0.999 0.999 -0.581) 1.527 4.057 ( -2.014 2.014 -0.040) 2.849 4.240 ( 0.177 -0.177 0.023) 0.251 6.665 ( 0.331 -0.331 0.821) 0.945 6.666 ( 0.266 -0.266 0.680) 0.777 7.030 ( 0.356 -0.356 -7.613) 7.629 16.868 ( -1.827 1.827 10.191) 10.513 16.876 ( -2.427 2.427 10.349) 10.903 17.020 ( -1.601 1.601 14.409) 14.586 22.110 ( -1.510 1.510 10.147) 10.369 22.170 ( -5.598 5.598 12.285) 14.615 22.288 ( -1.960 1.960 6.166) 6.760 22.293 ( -2.522 2.522 5.821) 6.826 22.600 ( 0.235 -0.235 13.676) 13.680 25.737 ( 10.030 -10.030 -3.012) 14.501 25.895 ( -0.150 0.150 -0.748) 0.777 26.514 ( 0.644 -0.644 16.421) 16.447 26.909 ( -8.406 8.406 -3.203) 12.311 31.514 ( -7.115 7.115 -7.830) 12.750 33.145 ( 7.940 -7.940 42.657) 44.110 36.065 ( 6.549 -6.549 -3.156) 9.785 36.115 ( 3.319 -3.319 -3.626) 5.931 38.109 ( -11.730 11.730 -13.236) 21.222 42.729 ( 0.866 -0.866 -3.806) 3.998 ======================= Grid point 25 (18/47) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.607 ( 0.216 -0.216 16.101) 16.104 1.701 ( -1.848 1.848 12.644) 12.911 2.135 ( -1.158 1.158 -0.231) 1.654 2.142 ( 1.425 -1.425 -4.842) 5.245 2.247 ( 0.597 -0.597 -1.418) 1.650 2.399 ( -2.210 2.210 3.392) 4.612 4.072 ( -1.755 1.755 -0.464) 2.525 4.129 ( -2.392 2.392 0.826) 3.483 4.259 ( -3.145 3.145 -0.793) 4.518 6.662 ( 0.599 -0.599 0.405) 0.939 6.666 ( 0.394 -0.394 1.003) 1.147 6.926 ( 1.450 -1.450 -5.977) 6.320 17.026 ( -1.986 1.986 7.888) 8.374 17.056 ( -2.735 2.735 8.543) 9.378 17.211 ( -1.308 1.308 10.913) 11.069 22.255 ( -1.025 1.025 8.149) 8.277 22.414 ( -1.989 1.989 8.521) 8.973 22.423 ( -2.687 2.687 6.368) 7.416 22.526 ( -8.467 8.467 14.384) 18.716 22.729 ( 1.474 -1.474 10.676) 10.877 25.409 ( 9.612 -9.612 -11.685) 17.926 25.886 ( -0.423 0.423 -1.497) 1.612 26.645 ( 3.090 -3.090 13.803) 14.478 27.097 ( -8.425 8.425 -1.380) 11.995 31.672 ( -12.894 12.894 -6.169) 19.249 33.345 ( 15.666 -15.666 36.449) 42.654 35.893 ( 5.763 -5.763 1.698) 8.325 35.967 ( 5.619 -5.619 -2.905) 8.460 38.269 ( -15.445 15.445 -16.191) 27.189 42.660 ( 1.192 -1.192 -3.286) 3.693 ======================= Grid point 26 (19/47) ======================= q-point: ( 0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.777 ( -0.625 0.625 11.382) 11.417 1.800 ( 1.893 -1.893 1.500) 3.069 2.102 ( -0.665 0.665 2.090) 2.291 2.139 ( 0.732 -0.732 -1.992) 2.245 2.223 ( -0.419 0.419 0.298) 0.663 2.427 ( 0.946 -0.946 0.036) 1.339 4.113 ( -1.890 1.890 -0.252) 2.684 4.147 ( 0.055 -0.055 -1.239) 1.241 4.374 ( -5.538 5.538 -0.943) 7.889 6.649 ( 0.708 -0.708 0.120) 1.009 6.674 ( 0.136 -0.136 1.514) 1.526 6.832 ( 1.323 -1.323 -3.522) 3.988 17.133 ( -0.488 0.488 4.745) 4.795 17.187 ( -0.583 0.583 6.215) 6.270 17.322 ( 0.391 -0.391 5.471) 5.499 22.341 ( 0.529 -0.529 5.186) 5.239 22.538 ( -1.089 1.089 5.987) 6.181 22.542 ( -1.081 1.081 5.137) 5.360 22.770 ( 3.246 -3.246 5.444) 7.121 22.899 ( -2.409 2.409 23.229) 23.477 25.036 ( 2.980 -2.980 -23.615) 23.988 25.886 ( -0.941 0.941 -1.113) 1.735 26.712 ( 4.167 -4.167 12.303) 13.641 27.237 ( -4.901 4.901 -2.546) 7.384 31.953 ( -14.946 14.946 -3.706) 21.459 33.249 ( 20.812 -20.812 21.249) 36.301 35.796 ( 6.018 -6.018 -1.740) 8.686 35.866 ( 2.913 -2.913 10.942) 11.692 38.424 ( -14.119 14.119 -17.864) 26.792 42.606 ( 0.548 -0.548 -1.964) 2.112 ======================= Grid point 27 (20/47) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.677 ( 5.691 -5.691 -4.207) 9.082 1.894 ( 0.698 -0.698 6.675) 6.748 2.066 ( 2.118 -2.118 -1.808) 3.498 2.193 ( -2.275 2.275 4.550) 5.572 2.229 ( 1.225 -1.225 -0.306) 1.760 2.422 ( -0.823 0.823 1.002) 1.536 4.118 ( 0.520 -0.520 -2.192) 2.312 4.150 ( -1.244 1.244 -0.084) 1.761 4.432 ( -0.944 0.944 -3.257) 3.520 6.635 ( 0.450 -0.450 -0.018) 0.636 6.695 ( 0.329 -0.329 2.385) 2.430 6.799 ( -1.581 1.581 -1.590) 2.744 17.153 ( 2.128 -2.128 1.807) 3.511 17.217 ( 3.304 -3.304 3.977) 6.136 17.318 ( 2.689 -2.689 0.274) 3.813 22.351 ( 2.625 -2.625 2.726) 4.606 22.582 ( 2.037 -2.037 3.232) 4.330 22.597 ( 1.328 -1.328 4.072) 4.484 22.705 ( 4.655 -4.655 -0.049) 6.583 23.092 ( 12.649 -12.649 25.206) 30.908 24.793 ( -11.157 11.157 -29.150) 33.146 25.904 ( -1.142 1.142 -0.257) 1.635 26.744 ( 5.341 -5.341 12.048) 14.220 27.261 ( -1.331 1.331 -5.685) 5.989 32.250 ( -11.610 11.610 -1.413) 16.480 32.909 ( 21.057 -21.057 7.727) 30.765 35.663 ( 3.478 -3.478 -0.588) 4.953 35.980 ( 1.476 -1.476 15.117) 15.260 38.505 ( -9.884 9.884 -16.550) 21.663 42.595 ( -0.929 0.929 -0.483) 1.399 ======================= Grid point 28 (21/47) ======================= q-point: (-0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.463 ( 8.103 -8.103 -3.560) 12.000 1.833 ( 8.114 -8.114 1.972) 11.644 2.071 ( -2.807 2.807 -0.039) 3.970 2.180 ( 1.724 -1.724 -0.930) 2.609 2.290 ( -2.298 2.298 2.376) 4.026 2.447 ( 1.052 -1.052 1.224) 1.926 4.077 ( 0.702 -0.702 -1.926) 2.167 4.166 ( -0.109 0.109 -0.012) 0.155 4.358 ( 3.218 -3.218 -2.731) 5.307 6.629 ( 0.031 -0.031 -0.030) 0.053 6.700 ( 1.069 -1.069 1.417) 2.072 6.876 ( -5.149 5.149 -0.071) 7.282 17.078 ( 4.986 -4.986 -0.006) 7.051 17.126 ( 6.842 -6.842 1.416) 9.780 17.211 ( 5.401 -5.401 -1.639) 7.812 22.285 ( 4.630 -4.630 0.982) 6.621 22.508 ( 6.127 -6.127 0.420) 8.675 22.570 ( 4.134 -4.134 2.525) 6.368 22.582 ( 4.134 -4.134 -1.391) 6.009 22.876 ( 21.265 -21.265 10.020) 31.698 24.904 ( -18.821 18.821 -15.170) 30.636 25.926 ( -0.596 0.596 0.080) 0.847 26.730 ( 7.521 -7.521 9.988) 14.591 27.184 ( 0.757 -0.757 -6.889) 6.971 32.429 ( -3.539 3.539 -0.030) 5.005 32.490 ( 17.504 -17.504 1.042) 24.776 35.638 ( -1.818 1.818 0.074) 2.572 36.115 ( 0.536 -0.536 10.298) 10.326 38.511 ( -4.465 4.465 -10.345) 12.120 42.635 ( -2.364 2.364 0.263) 3.353 ======================= Grid point 29 (22/47) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.221 ( 10.139 -10.139 0.000) 14.339 1.602 ( 12.136 -12.136 0.000) 17.163 2.095 ( 6.454 -6.454 0.000) 9.128 2.155 ( -4.215 4.215 0.000) 5.961 2.356 ( -2.098 2.098 0.000) 2.967 2.398 ( 2.374 -2.374 0.000) 3.357 4.050 ( 0.413 -0.413 0.000) 0.585 4.155 ( 0.944 -0.944 0.000) 1.335 4.256 ( 3.451 -3.451 0.000) 4.881 6.631 ( -0.217 0.217 0.000) 0.306 6.684 ( 0.922 -0.922 0.000) 1.304 7.015 ( -6.126 6.126 0.000) 8.664 16.930 ( 7.048 -7.048 0.000) 9.967 16.948 ( 8.213 -8.213 0.000) 11.615 17.037 ( 8.076 -8.076 0.000) 11.421 22.162 ( 5.931 -5.931 0.000) 8.388 22.352 ( 6.156 -6.156 0.000) 8.706 22.437 ( 18.039 -18.039 0.000) 25.510 22.463 ( 5.450 -5.450 0.000) 7.707 22.472 ( 5.538 -5.538 0.000) 7.832 25.237 ( -15.333 15.333 0.000) 21.685 25.930 ( 0.318 -0.318 0.000) 0.450 26.585 ( 10.101 -10.101 0.000) 14.285 27.110 ( 1.351 -1.351 0.000) 1.911 32.139 ( 12.048 -12.048 0.000) 17.038 32.409 ( 5.005 -5.005 0.000) 7.077 35.745 ( -6.759 6.759 0.000) 9.559 36.180 ( -0.687 0.687 0.000) 0.971 38.493 ( 0.318 -0.318 0.000) 0.450 42.703 ( -2.963 2.963 0.000) 4.191 ======================= Grid point 34 (23/47) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.648 ( -0.000 0.000 15.567) 15.567 1.648 ( -0.000 0.000 15.567) 15.567 2.180 ( 0.000 -0.000 -5.431) 5.431 2.180 ( 0.000 -0.000 -5.431) 5.431 2.207 ( -0.000 0.000 19.500) 19.500 2.261 ( 0.000 -0.000 -4.295) 4.295 4.025 ( 0.000 -0.000 -0.714) 0.714 4.025 ( 0.000 -0.000 -0.714) 0.714 4.226 ( 0.000 -0.000 -2.631) 2.631 6.678 ( -0.000 0.000 0.749) 0.749 6.678 ( -0.000 0.000 0.749) 0.749 6.954 ( 0.000 -0.000 -5.709) 5.709 16.968 ( -0.000 0.000 9.673) 9.673 16.968 ( -0.000 0.000 9.673) 9.673 17.179 ( -0.000 0.000 14.444) 14.444 22.220 ( -0.000 0.000 10.418) 10.418 22.220 ( -0.000 0.000 10.418) 10.418 22.347 ( -0.000 0.000 7.527) 7.527 22.347 ( -0.000 0.000 7.527) 7.527 22.771 ( -0.000 0.000 13.570) 13.570 25.877 ( 0.000 -0.000 -1.930) 1.930 25.877 ( 0.000 -0.000 -1.930) 1.930 26.711 ( -0.000 0.000 16.432) 16.432 26.750 ( 0.000 -0.000 -3.254) 3.254 31.329 ( 0.000 -0.000 -7.948) 7.948 33.804 ( -0.000 0.000 48.682) 48.682 36.111 ( 0.000 -0.000 -3.597) 3.597 36.111 ( 0.000 -0.000 -3.597) 3.597 37.754 ( 0.000 -0.000 -19.581) 19.581 42.694 ( 0.000 -0.000 -3.807) 3.807 ======================= Grid point 35 (24/47) ======================= q-point: ( 0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.806 ( 0.407 -0.407 12.687) 12.700 1.813 ( -0.401 0.401 10.115) 10.131 2.107 ( 0.477 -0.477 -2.632) 2.717 2.117 ( 0.566 -0.566 -3.263) 3.360 2.220 ( -0.286 0.286 -3.664) 3.686 2.429 ( -1.079 1.079 10.259) 10.372 4.030 ( -1.132 1.132 -0.622) 1.717 4.060 ( -3.364 3.364 0.202) 4.762 4.190 ( -0.576 0.576 -3.831) 3.917 6.681 ( 0.453 -0.453 0.552) 0.846 6.684 ( 0.214 -0.214 0.701) 0.763 6.891 ( 0.631 -0.631 -3.880) 3.981 17.084 ( -0.936 0.936 7.461) 7.577 17.095 ( -1.821 1.821 7.564) 7.990 17.337 ( 0.130 -0.130 11.438) 11.440 22.332 ( -0.407 0.407 7.099) 7.122 22.411 ( -4.953 4.953 5.270) 8.766 22.464 ( -1.315 1.315 8.754) 8.950 22.497 ( -5.616 5.616 12.730) 15.005 22.900 ( 1.666 -1.666 10.781) 11.035 25.641 ( 14.787 -14.787 -4.778) 21.451 25.853 ( -0.364 0.364 -2.556) 2.607 26.796 ( -2.845 2.845 1.334) 4.238 26.925 ( -4.417 4.417 9.635) 11.483 31.339 ( -8.029 8.029 -6.377) 13.022 34.205 ( 14.894 -14.894 44.071) 48.847 36.027 ( 3.152 -3.152 1.095) 4.590 36.035 ( 2.975 -2.975 -2.887) 5.102 37.664 ( -13.633 13.633 -24.360) 31.067 42.643 ( 0.629 -0.629 -3.155) 3.278 ======================= Grid point 36 (25/47) ======================= q-point: ( 0.50 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.863 ( 2.121 -2.121 0.837) 3.115 1.927 ( 1.241 -1.241 10.142) 10.292 2.110 ( -2.021 2.021 -0.728) 2.949 2.112 ( -0.883 0.883 2.675) 2.952 2.188 ( -0.752 0.752 -2.832) 3.025 2.475 ( 2.761 -2.761 1.990) 4.382 4.062 ( -1.950 1.950 -0.364) 2.782 4.126 ( -0.626 0.626 -1.492) 1.735 4.222 ( -5.944 5.944 -1.104) 8.478 6.670 ( 0.831 -0.831 0.244) 1.200 6.687 ( 0.045 -0.045 0.652) 0.655 6.831 ( 1.315 -1.315 -2.158) 2.848 17.176 ( -0.626 0.626 4.489) 4.576 17.219 ( -2.037 2.037 4.850) 5.641 17.426 ( 1.657 -1.657 6.644) 7.046 22.404 ( -0.013 0.013 4.092) 4.092 22.543 ( -2.752 2.752 3.606) 5.306 22.587 ( -0.885 0.885 6.521) 6.640 22.925 ( -14.381 14.381 15.774) 25.738 22.934 ( 4.110 -4.110 6.091) 8.419 25.124 ( 20.106 -20.106 -11.172) 30.550 25.843 ( -1.142 1.142 -1.823) 2.435 26.874 ( -0.636 0.636 4.575) 4.662 27.107 ( -4.120 4.120 2.622) 6.390 31.549 ( -14.252 14.252 -3.845) 20.518 34.094 ( 26.931 -26.931 23.436) 44.719 35.910 ( 5.048 -5.048 -1.758) 7.352 36.070 ( 1.339 -1.339 13.641) 13.772 37.775 ( -19.100 19.100 -23.778) 35.986 42.596 ( 0.624 -0.624 -1.936) 2.128 ======================= Grid point 37 (26/47) ======================= q-point: (-0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.768 ( 4.716 -4.716 -1.665) 6.875 1.985 ( 1.172 -1.172 5.096) 5.359 2.104 ( 1.889 -1.889 -0.680) 2.756 2.186 ( -1.912 1.912 2.637) 3.777 2.232 ( -2.271 2.271 0.317) 3.227 2.406 ( 1.365 -1.365 -1.146) 2.245 4.106 ( 0.243 -0.243 -1.473) 1.513 4.108 ( -2.033 2.033 -0.115) 2.877 4.347 ( -4.213 4.213 -0.748) 6.005 6.651 ( 0.843 -0.843 0.040) 1.193 6.705 ( -1.013 1.013 0.890) 1.687 6.781 ( 1.282 -1.282 -1.019) 2.079 17.212 ( 0.857 -0.857 1.718) 2.103 17.294 ( -0.423 0.423 2.410) 2.483 17.411 ( 3.854 -3.854 1.905) 5.774 22.426 ( 1.261 -1.261 1.798) 2.532 22.626 ( -1.276 1.276 1.833) 2.572 22.649 ( 0.455 -0.455 2.960) 3.029 22.851 ( 6.366 -6.366 1.473) 9.122 23.507 ( -13.342 13.342 23.825) 30.391 24.452 ( 18.166 -18.166 -22.772) 34.330 25.864 ( -1.712 1.712 -0.561) 2.485 26.934 ( 0.930 -0.930 5.855) 6.001 27.170 ( -1.299 1.299 -2.563) 3.153 31.890 ( -16.164 16.164 -1.432) 22.905 33.595 ( 28.248 -28.248 7.235) 40.598 35.767 ( 5.432 -5.432 -0.645) 7.709 36.198 ( 2.471 -2.471 12.394) 12.877 37.989 ( -17.592 17.592 -14.218) 28.654 42.574 ( -0.174 0.174 -0.658) 0.702 ======================= Grid point 39 (27/47) ======================= q-point: (-0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.620 ( 6.642 -6.642 0.000) 9.394 1.984 ( 2.897 -2.897 0.000) 4.096 2.045 ( 1.189 -1.189 0.000) 1.682 2.217 ( 2.066 -2.066 0.000) 2.922 2.251 ( -2.182 2.182 0.000) 3.086 2.436 ( -2.347 2.347 0.000) 3.319 4.085 ( 0.770 -0.770 0.000) 1.090 4.149 ( -1.293 1.293 0.000) 1.828 4.387 ( 0.211 -0.211 0.000) 0.299 6.634 ( 0.481 -0.481 0.000) 0.680 6.740 ( 1.414 -1.414 0.000) 1.999 6.768 ( -3.496 3.496 0.000) 4.945 17.175 ( 2.992 -2.992 0.000) 4.232 17.290 ( 2.193 -2.193 0.000) 3.102 17.297 ( 6.069 -6.069 0.000) 8.583 22.385 ( 3.065 -3.065 0.000) 4.335 22.639 ( 1.858 -1.858 0.000) 2.627 22.640 ( 1.104 -1.104 0.000) 1.561 22.687 ( 7.490 -7.490 0.000) 10.592 23.579 ( 28.761 -28.761 0.000) 40.675 24.271 ( -24.259 24.259 0.000) 34.307 25.901 ( -1.455 1.455 0.000) 2.057 26.932 ( 3.736 -3.736 0.000) 5.283 27.147 ( 0.329 -0.329 0.000) 0.465 32.233 ( -12.304 12.304 0.000) 17.400 33.001 ( 24.169 -24.169 0.000) 34.180 35.656 ( 3.116 -3.116 0.000) 4.407 36.216 ( 2.178 -2.178 0.000) 3.080 38.255 ( -11.444 11.444 0.000) 16.184 42.590 ( -1.401 1.401 0.000) 1.981 ======================= Grid point 46 (28/47) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.903 ( -0.000 0.000 4.819) 4.819 1.903 ( -0.000 0.000 4.819) 4.819 2.100 ( 0.000 -0.000 -0.122) 0.122 2.100 ( 0.000 -0.000 -0.122) 0.122 2.174 ( 0.000 -0.000 -2.813) 2.813 2.557 ( -0.000 0.000 9.927) 9.927 4.009 ( 0.000 -0.000 -0.553) 0.553 4.009 ( 0.000 -0.000 -0.553) 0.553 4.134 ( 0.000 -0.000 -4.135) 4.135 6.693 ( -0.000 0.000 0.468) 0.468 6.693 ( -0.000 0.000 0.468) 0.468 6.864 ( 0.000 -0.000 -2.017) 2.017 17.151 ( -0.000 0.000 5.428) 5.428 17.151 ( -0.000 0.000 5.428) 5.428 17.464 ( -0.000 0.000 8.781) 8.781 22.396 ( -0.000 0.000 4.375) 4.375 22.396 ( -0.000 0.000 4.375) 4.375 22.558 ( -0.000 0.000 8.756) 8.756 22.558 ( -0.000 0.000 8.756) 8.756 23.039 ( -0.000 0.000 8.283) 8.283 25.814 ( 0.000 -0.000 -2.827) 2.827 25.814 ( 0.000 -0.000 -2.827) 2.827 26.690 ( 0.000 -0.000 -1.682) 1.682 27.038 ( -0.000 0.000 10.170) 10.170 31.171 ( 0.000 -0.000 -4.939) 4.939 34.992 ( -0.000 0.000 49.608) 49.608 36.040 ( 0.000 -0.000 -2.194) 2.194 36.040 ( 0.000 -0.000 -2.194) 2.194 37.140 ( 0.000 -0.000 -31.887) 31.887 42.617 ( 0.000 -0.000 -2.389) 2.389 ======================= Grid point 47 (29/47) ======================= q-point: ( 0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.913 ( 1.444 -1.444 0.068) 2.044 1.978 ( -3.666 3.666 1.679) 5.449 2.090 ( 1.540 -1.540 1.462) 2.623 2.122 ( -0.677 0.677 2.066) 2.277 2.152 ( -0.140 0.140 -1.527) 1.540 2.597 ( 3.758 -3.758 3.587) 6.412 4.019 ( -1.231 1.231 -0.280) 1.763 4.066 ( -4.501 4.501 0.286) 6.372 4.101 ( -0.895 0.895 -2.667) 2.952 6.690 ( 0.575 -0.575 0.212) 0.841 6.695 ( 0.157 -0.157 0.241) 0.328 6.839 ( 0.757 -0.757 -0.849) 1.366 17.206 ( -0.466 0.466 2.651) 2.732 17.219 ( -1.503 1.503 2.688) 3.427 17.530 ( 1.175 -1.175 4.318) 4.627 22.437 ( -0.232 0.232 2.093) 2.119 22.496 ( -3.891 3.891 1.866) 5.810 22.646 ( -0.188 0.188 4.801) 4.808 22.742 ( -9.161 9.161 6.151) 14.342 23.081 ( 2.732 -2.732 4.022) 5.576 25.542 ( 18.243 -18.243 -2.718) 25.943 25.796 ( -0.866 0.866 -1.603) 2.017 26.777 ( -6.444 6.444 -0.756) 9.145 27.131 ( -0.085 0.085 4.988) 4.989 31.230 ( -8.591 8.591 -2.448) 12.393 35.043 ( 30.109 -30.109 20.567) 47.287 35.987 ( 2.758 -2.758 -1.090) 4.050 36.223 ( -5.197 5.197 17.874) 19.326 36.982 ( -19.433 19.433 -30.603) 41.132 42.590 ( 0.418 -0.418 -1.189) 1.328 ======================= Grid point 48 (30/47) ======================= q-point: (-0.40 -0.60 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.854 ( 3.240 -3.240 0.000) 4.583 2.056 ( 1.967 -1.967 0.000) 2.782 2.116 ( -6.092 6.092 0.000) 8.615 2.135 ( 0.819 -0.819 0.000) 1.159 2.162 ( -1.420 1.420 0.000) 2.009 2.494 ( 5.429 -5.429 0.000) 7.678 4.057 ( -2.035 2.035 0.000) 2.879 4.094 ( -0.375 0.375 0.000) 0.530 4.214 ( -6.385 6.385 0.000) 9.030 6.673 ( 0.923 -0.923 0.000) 1.306 6.695 ( -0.138 0.138 0.000) 0.195 6.809 ( 1.300 -1.300 0.000) 1.838 17.231 ( -0.158 0.158 0.000) 0.224 17.277 ( -1.813 1.813 0.000) 2.564 17.508 ( 2.782 -2.782 0.000) 3.934 22.452 ( 0.135 -0.135 0.000) 0.191 22.588 ( -2.812 2.812 0.000) 3.977 22.674 ( 0.109 -0.109 0.000) 0.154 23.007 ( 5.309 -5.309 0.000) 7.509 23.141 ( -19.990 19.990 0.000) 28.271 24.968 ( 26.979 -26.979 0.000) 38.154 25.818 ( -1.654 1.654 0.000) 2.339 26.911 ( -4.481 4.481 0.000) 6.338 27.157 ( 0.193 -0.193 0.000) 0.273 31.501 ( -14.769 14.769 0.000) 20.886 34.374 ( 32.500 -32.500 0.000) 45.962 35.888 ( 4.826 -4.826 0.000) 6.825 36.352 ( 2.941 -2.941 0.000) 4.159 37.376 ( -25.074 25.074 0.000) 35.460 42.573 ( 0.368 -0.368 0.000) 0.520 ======================= Grid point 60 (31/47) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.930 ( -0.000 0.000 0.000) 0.000 1.930 ( -0.000 0.000 0.000) 0.000 2.127 ( -0.000 0.000 0.000) 0.000 2.127 ( -0.000 0.000 0.000) 0.000 2.139 ( -0.000 0.000 0.000) 0.000 2.676 ( -0.000 0.000 0.000) 0.000 4.002 ( -0.000 0.000 0.000) 0.000 4.002 ( -0.000 0.000 0.000) 0.000 4.077 ( -0.000 0.000 0.000) 0.000 6.699 ( -0.000 0.000 0.000) 0.000 6.699 ( -0.000 0.000 0.000) 0.000 6.843 ( -0.000 0.000 0.000) 0.000 17.217 ( -0.000 0.000 0.000) 0.000 17.217 ( -0.000 0.000 0.000) 0.000 17.571 ( -0.000 0.000 0.000) 0.000 22.447 ( -0.000 0.000 0.000) 0.000 22.447 ( -0.000 0.000 0.000) 0.000 22.675 ( -0.000 0.000 0.000) 0.000 22.675 ( -0.000 0.000 0.000) 0.000 23.140 ( -0.000 0.000 0.000) 0.000 25.774 ( -0.000 0.000 0.000) 0.000 25.774 ( -0.000 0.000 0.000) 0.000 26.670 ( -0.000 0.000 0.000) 0.000 27.163 ( -0.000 0.000 0.000) 0.000 31.110 ( -0.000 0.000 0.000) 0.000 35.916 ( 0.000 -0.000 -0.000) 0.000 36.013 ( -0.000 0.000 0.000) 0.000 36.013 ( -0.000 0.000 0.000) 0.000 36.433 ( -0.000 0.000 0.000) 0.000 42.588 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 132 (32/47) ======================= q-point: ( 0.30 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.114 ( -0.000 -1.665 21.174) 21.239 1.327 ( -0.000 9.831 18.471) 20.925 1.851 ( -0.000 12.723 19.278) 23.098 2.255 ( 0.000 -3.914 -5.188) 6.499 2.348 ( 0.000 1.987 -3.542) 4.061 2.380 ( 0.000 0.138 -3.553) 3.556 4.042 ( 0.000 0.195 -0.251) 0.318 4.092 ( -0.000 3.742 -0.097) 3.743 4.221 ( -0.000 -0.681 2.376) 2.472 6.645 ( 0.000 -0.868 0.456) 0.980 6.666 ( -0.000 0.529 0.777) 0.940 7.116 ( 0.000 -1.910 -8.076) 8.299 16.780 ( -0.000 4.980 9.602) 10.817 16.782 ( -0.000 5.249 9.969) 11.267 16.879 ( -0.000 4.819 12.972) 13.838 22.037 ( -0.000 4.654 8.311) 9.525 22.094 ( -0.000 10.212 11.762) 15.577 22.235 ( -0.000 3.449 5.727) 6.686 22.269 ( -0.000 6.239 4.229) 7.537 22.443 ( -0.000 0.735 12.614) 12.635 25.625 ( 0.000 -16.867 -3.659) 17.260 25.908 ( -0.000 1.036 0.255) 1.067 26.385 ( -0.000 6.244 14.740) 16.008 26.999 ( -0.000 8.076 -2.895) 8.579 31.695 ( -0.000 14.590 -7.219) 16.278 32.599 ( -0.000 -10.376 35.435) 36.923 35.988 ( 0.000 -12.668 -4.517) 13.450 36.194 ( 0.000 -0.461 -2.835) 2.872 38.321 ( -0.000 12.851 -7.038) 14.652 42.762 ( 0.000 -1.842 -3.444) 3.906 ======================= Grid point 133 (33/47) ======================= q-point: ( 0.40 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.359 ( -3.728 0.216 16.963) 17.370 1.620 ( 1.845 8.902 13.988) 16.683 2.117 ( -1.785 3.701 4.849) 6.356 2.156 ( -0.949 -3.904 -4.490) 6.026 2.313 ( 3.033 1.008 -3.216) 4.534 2.385 ( -0.878 3.148 1.639) 3.656 4.060 ( -2.185 0.659 0.057) 2.283 4.142 ( -0.296 2.844 0.638) 2.930 4.261 ( -1.758 3.040 1.696) 3.900 6.640 ( -0.105 -0.948 0.354) 1.017 6.678 ( 1.068 0.758 0.856) 1.565 6.988 ( 0.482 -3.522 -7.145) 7.981 16.954 ( -0.813 4.970 8.114) 9.549 16.974 ( -1.110 5.544 9.178) 10.780 17.092 ( -1.700 4.287 10.865) 11.803 22.189 ( 0.336 3.865 8.290) 9.153 22.358 ( 1.670 7.628 7.401) 10.759 22.379 ( 0.160 6.804 8.166) 10.630 22.448 ( -2.512 11.718 10.887) 16.191 22.593 ( -0.324 -0.016 11.138) 11.143 25.360 ( -6.194 -18.954 -10.263) 22.427 25.915 ( 0.305 1.106 -1.072) 1.570 26.572 ( 8.571 5.208 13.598) 16.896 27.107 ( -7.312 6.142 -1.640) 9.689 31.852 ( -4.092 21.127 -6.862) 22.587 32.834 ( 4.105 -16.240 33.874) 37.790 35.795 ( 0.430 -10.692 -2.461) 10.980 36.105 ( 9.336 0.264 -2.033) 9.559 38.430 ( -10.049 10.653 -9.534) 17.475 42.692 ( 0.653 -2.176 -3.377) 4.070 ======================= Grid point 134 (34/47) ======================= q-point: ( 0.50 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.594 ( -4.803 0.982 12.263) 13.207 1.812 ( 3.301 5.518 7.218) 9.666 2.077 ( -0.668 -2.636 -2.100) 3.436 2.179 ( -0.410 2.082 -0.209) 2.133 2.240 ( 3.055 -0.854 -2.039) 3.771 2.430 ( 1.298 0.375 0.774) 1.557 4.101 ( -2.642 0.864 0.127) 2.783 4.162 ( 0.139 0.304 -0.435) 0.548 4.377 ( -4.866 5.087 0.775) 7.082 6.635 ( -0.143 -0.679 0.267) 0.744 6.680 ( 1.840 0.797 1.069) 2.272 6.866 ( 0.449 -3.327 -4.764) 5.828 17.090 ( -0.041 3.051 5.268) 6.088 17.133 ( 0.817 3.565 7.177) 8.056 17.256 ( -1.227 2.406 6.378) 6.926 22.303 ( 1.763 2.016 6.752) 7.264 22.468 ( 1.129 4.025 3.407) 5.393 22.537 ( 0.916 5.531 6.536) 8.611 22.675 ( 1.002 -1.385 8.692) 8.859 22.785 ( 7.213 11.740 17.447) 22.232 25.109 ( -15.167 -14.230 -18.326) 27.720 25.905 ( -0.073 0.779 -1.865) 2.023 26.646 ( 11.125 2.594 11.767) 16.400 27.240 ( -7.144 3.353 -1.551) 8.043 32.096 ( -5.982 20.582 -6.472) 22.390 32.907 ( 8.464 -17.779 25.576) 32.278 35.697 ( 0.174 -5.914 3.754) 7.007 35.952 ( 13.736 0.823 -0.403) 13.767 38.553 ( -15.014 5.947 -12.677) 20.530 42.626 ( 0.461 -1.539 -2.368) 2.862 ======================= Grid point 135 (35/47) ======================= q-point: (-0.40 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.750 ( 1.933 -0.000 1.933) 2.733 1.815 ( 3.171 -0.000 3.171) 4.484 2.093 ( 0.081 0.000 0.081) 0.115 2.141 ( 1.313 0.000 1.313) 1.856 2.232 ( 0.548 0.000 0.548) 0.775 2.413 ( 0.424 0.000 0.424) 0.599 4.134 ( -1.051 0.000 -1.051) 1.486 4.149 ( -0.641 -0.000 -0.641) 0.906 4.452 ( -2.977 0.000 -2.977) 4.209 6.633 ( 0.011 0.000 0.011) 0.016 6.680 ( 1.688 0.000 1.688) 2.388 6.810 ( -1.547 0.000 -1.547) 2.188 17.141 ( 2.223 -0.000 2.223) 3.144 17.194 ( 4.172 0.000 4.172) 5.900 17.317 ( 1.652 0.000 1.652) 2.337 22.346 ( 4.235 -0.000 4.235) 5.989 22.506 ( 1.865 0.000 1.865) 2.637 22.612 ( 5.247 0.000 5.247) 7.420 22.705 ( 2.167 0.000 2.167) 3.065 22.932 ( 17.406 0.000 17.406) 24.615 24.996 ( -21.521 0.000 -21.521) 30.436 25.898 ( -1.229 -0.000 -1.229) 1.738 26.663 ( 11.167 0.000 11.167) 15.792 27.296 ( -3.943 0.000 -3.943) 5.577 32.240 ( -6.709 0.000 -6.709) 9.489 32.881 ( 15.794 0.000 15.794) 22.337 35.708 ( 3.924 0.000 3.924) 5.549 35.846 ( 7.450 -0.000 7.450) 10.536 38.605 ( -15.244 0.000 -15.244) 21.558 42.598 ( -0.762 0.000 -0.762) 1.078 ======================= Grid point 144 (36/47) ======================= q-point: ( 0.40 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.586 ( -0.000 -3.959 17.600) 18.040 1.714 ( -0.000 5.125 13.491) 14.432 2.126 ( -0.000 0.128 1.139) 1.146 2.137 ( 0.000 -2.803 -4.343) 5.169 2.281 ( 0.000 0.872 -4.441) 4.526 2.351 ( -0.000 6.048 6.666) 9.001 4.036 ( -0.000 0.871 -0.263) 0.910 4.097 ( -0.000 4.966 0.410) 4.983 4.230 ( 0.000 0.879 -1.841) 2.040 6.659 ( 0.000 -1.318 0.592) 1.445 6.686 ( -0.000 0.631 0.801) 1.019 6.940 ( 0.000 -1.570 -5.973) 6.176 17.004 ( -0.000 2.898 8.659) 9.131 17.017 ( -0.000 4.027 9.156) 10.002 17.195 ( -0.000 1.316 12.744) 12.812 22.266 ( -0.000 3.105 10.247) 10.707 22.365 ( -0.000 7.166 7.118) 10.101 22.381 ( -0.000 3.188 5.271) 6.160 22.432 ( -0.000 11.772 13.581) 17.973 22.748 ( -0.000 -1.784 12.173) 12.303 25.524 ( 0.000 -24.162 -4.970) 24.668 25.886 ( 0.000 0.703 -2.260) 2.367 26.748 ( -0.000 2.937 14.848) 15.136 26.925 ( -0.000 9.772 -3.008) 10.225 31.517 ( -0.000 15.555 -7.237) 17.156 33.545 ( -0.000 -19.802 41.989) 46.424 35.919 ( 0.000 -11.544 -0.528) 11.556 36.125 ( 0.000 1.171 -2.784) 3.020 38.027 ( 0.000 16.892 -17.918) 24.625 42.675 ( 0.000 -1.456 -3.571) 3.856 ======================= Grid point 145 (37/47) ======================= q-point: ( 0.50 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.743 ( -0.955 -3.038 14.252) 14.603 1.879 ( 2.775 3.666 6.688) 8.116 2.076 ( -0.737 -1.830 -0.997) 2.210 2.135 ( -1.121 2.473 -1.189) 2.964 2.233 ( 0.842 0.417 -3.412) 3.539 2.447 ( 0.514 -0.092 1.976) 2.044 4.061 ( -1.775 1.447 0.042) 2.290 4.148 ( -0.004 1.398 -0.641) 1.538 4.260 ( -2.814 6.147 -1.140) 6.856 6.648 ( -0.194 -1.424 0.238) 1.457 6.698 ( 1.016 0.994 0.840) 1.651 6.854 ( 0.365 -2.559 -3.782) 4.581 17.126 ( -0.117 2.283 5.935) 6.360 17.171 ( -0.556 4.311 6.878) 8.137 17.331 ( 0.249 -0.349 8.632) 8.643 22.391 ( 3.069 3.175 7.270) 8.506 22.477 ( -1.282 1.356 4.939) 5.280 22.528 ( -2.372 5.450 5.716) 8.246 22.827 ( 1.378 -1.076 9.821) 9.976 22.848 ( -1.297 18.374 16.270) 24.576 25.104 ( 1.909 -27.208 -10.950) 29.391 25.863 ( -0.716 0.548 -3.040) 3.171 26.859 ( 7.713 2.322 9.119) 12.167 27.075 ( -8.084 6.078 -0.108) 10.115 31.697 ( -5.705 20.798 -5.674) 22.300 33.630 ( 8.977 -28.822 29.814) 42.428 35.850 ( 0.490 -6.579 7.994) 10.365 36.066 ( 8.616 2.148 -0.824) 8.918 38.061 ( -11.918 14.667 -20.959) 28.222 42.618 ( 0.327 -1.362 -2.613) 2.964 ======================= Grid point 146 (38/47) ======================= q-point: ( 0.60 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.828 ( 5.141 -0.799 2.121) 5.618 1.900 ( 1.871 -0.605 6.363) 6.660 2.100 ( -1.196 -0.674 1.276) 1.875 2.158 ( 0.692 1.052 0.614) 1.401 2.229 ( -1.647 1.797 0.336) 2.461 2.410 ( 0.144 -2.069 -2.229) 3.044 4.103 ( -1.971 1.230 0.014) 2.323 4.131 ( 0.205 -0.060 -1.888) 1.900 4.362 ( -3.623 4.001 -1.231) 5.536 6.637 ( -0.356 -1.057 -0.127) 1.122 6.710 ( 1.117 1.248 1.301) 2.121 6.790 ( 0.185 -1.703 -1.765) 2.460 17.191 ( 1.075 0.432 3.028) 3.242 17.277 ( 1.612 2.446 4.568) 5.427 17.375 ( 1.877 -2.254 3.444) 4.524 22.442 ( 4.866 2.306 3.834) 6.610 22.547 ( -1.448 -1.647 3.751) 4.345 22.664 ( 0.816 5.047 4.171) 6.598 22.810 ( 3.596 -5.692 3.152) 7.434 23.316 ( 5.346 14.201 24.758) 29.038 24.624 ( -2.903 -16.924 -22.099) 27.986 25.854 ( -2.572 0.085 -2.021) 3.272 26.889 ( 6.697 0.470 8.258) 10.642 27.187 ( -4.666 1.969 -2.669) 5.725 31.966 ( -9.268 16.461 -3.989) 19.307 33.410 ( 16.511 -23.430 14.888) 32.299 35.850 ( 9.962 -0.630 3.948) 10.734 36.032 ( 3.855 -1.249 10.876) 11.607 38.141 ( -18.131 8.903 -19.711) 28.223 42.582 ( -0.235 -0.402 -1.233) 1.318 ======================= Grid point 147 (39/47) ======================= q-point: (-0.30 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.705 ( 11.304 -0.376 -1.782) 11.450 1.956 ( 1.451 -2.093 4.551) 5.215 2.059 ( 2.338 -0.902 -1.048) 2.716 2.202 ( -0.767 -2.126 0.868) 2.421 2.232 ( -1.156 0.117 0.210) 1.180 2.422 ( -3.049 1.686 0.267) 3.494 4.092 ( 0.524 -0.992 -1.489) 1.864 4.147 ( -1.512 1.011 0.031) 1.819 4.380 ( -0.999 -2.207 -2.018) 3.153 6.631 ( -0.168 -0.181 -0.094) 0.264 6.725 ( 1.011 -0.833 1.652) 2.108 6.783 ( -2.156 2.576 -0.936) 3.487 17.179 ( 3.374 -1.938 0.831) 3.978 17.278 ( 5.562 -3.507 2.668) 7.096 17.329 ( 4.114 -1.046 -0.574) 4.284 22.420 ( 6.668 0.192 1.527) 6.843 22.555 ( -0.176 -4.360 2.071) 4.830 22.678 ( 5.860 -6.055 0.390) 8.435 22.733 ( 4.813 3.183 0.721) 5.815 23.404 ( 21.655 -21.831 17.604) 35.432 24.482 ( -16.307 21.209 -18.044) 32.269 25.876 ( -3.478 -0.358 -0.521) 3.535 26.906 ( 6.862 -1.566 8.384) 10.947 27.169 ( -1.550 -1.773 -5.957) 6.405 32.129 ( -10.651 -5.972 -2.413) 12.447 33.141 ( 24.098 1.994 5.594) 24.819 35.741 ( 10.909 2.358 0.256) 11.164 36.129 ( 0.657 -3.022 10.683) 11.122 38.230 ( -18.120 1.547 -12.032) 21.806 42.588 ( -1.505 0.988 -0.173) 1.809 ======================= Grid point 148 (40/47) ======================= q-point: (-0.20 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.532 ( 14.657 -0.449 0.000) 14.664 1.860 ( 8.841 -6.419 0.000) 10.926 2.071 ( -2.429 2.397 -0.000) 3.413 2.163 ( 0.371 -2.298 -0.000) 2.328 2.285 ( -3.652 0.614 -0.000) 3.703 2.446 ( 0.809 -1.732 -0.000) 1.912 4.061 ( 0.539 -1.129 -0.000) 1.251 4.164 ( -0.220 -0.285 -0.000) 0.360 4.315 ( 0.828 -5.223 -0.000) 5.289 6.633 ( 0.189 0.573 0.000) 0.603 6.708 ( 1.012 -1.196 -0.000) 1.566 6.869 ( -5.204 4.209 -0.000) 6.693 17.090 ( 6.052 -3.946 0.000) 7.225 17.145 ( 7.779 -6.323 0.000) 10.025 17.237 ( 8.170 -2.118 0.000) 8.440 22.329 ( 8.117 -2.104 0.000) 8.385 22.500 ( 1.340 -6.146 -0.000) 6.291 22.511 ( 6.784 -6.866 -0.000) 9.652 22.695 ( 8.745 2.436 0.000) 9.078 22.913 ( 20.966 -25.710 -0.000) 33.175 24.893 ( -13.633 27.337 0.000) 30.548 25.905 ( -2.584 -0.690 -0.000) 2.675 26.836 ( 10.390 -4.149 0.000) 11.188 27.097 ( -1.678 -4.378 -0.000) 4.688 32.024 ( -8.659 -24.520 -0.000) 26.004 33.012 ( 30.416 21.001 0.000) 36.962 35.699 ( 3.786 6.051 0.000) 7.137 36.164 ( -0.609 -2.017 -0.000) 2.107 38.325 ( -14.204 -5.719 -0.000) 15.312 42.632 ( -2.762 1.998 -0.000) 3.409 ======================= Grid point 155 (41/47) ======================= q-point: ( 0.50 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.913 ( -0.000 -0.232 8.860) 8.863 1.929 ( -0.000 1.969 3.578) 4.084 2.084 ( 0.000 -0.937 0.813) 1.241 2.086 ( 0.000 0.207 -1.172) 1.190 2.187 ( 0.000 0.786 -3.025) 3.126 2.513 ( -0.000 -3.350 4.802) 5.856 4.031 ( -0.000 1.641 -0.168) 1.650 4.106 ( -0.000 5.074 0.052) 5.075 4.155 ( 0.000 3.342 -3.371) 4.747 6.669 ( 0.000 -1.734 0.265) 1.754 6.702 ( -0.000 0.741 0.509) 0.899 6.846 ( 0.000 -1.573 -2.068) 2.598 17.169 ( -0.000 1.335 4.866) 5.046 17.192 ( -0.000 3.299 5.198) 6.156 17.447 ( -0.000 -1.421 7.750) 7.879 22.437 ( -0.000 3.197 3.595) 4.810 22.493 ( -0.000 5.842 3.891) 7.019 22.554 ( -0.000 -0.465 8.304) 8.317 22.749 ( -0.000 17.763 11.155) 20.976 22.985 ( -0.000 -4.258 7.207) 8.371 25.403 ( 0.000 -28.995 -4.550) 29.350 25.813 ( 0.000 -0.030 -3.260) 3.260 26.866 ( -0.000 9.958 -1.781) 10.116 27.044 ( -0.000 0.399 9.231) 9.240 31.373 ( -0.000 16.347 -4.487) 16.952 34.448 ( 0.000 -36.645 29.805) 47.235 36.033 ( -0.000 -1.798 12.219) 12.350 36.070 ( -0.000 2.496 -1.691) 3.015 37.474 ( 0.000 20.814 -27.771) 34.705 42.605 ( 0.000 -0.952 -2.172) 2.372 ======================= Grid point 156 (42/47) ======================= q-point: ( 0.60 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.909 ( 6.475 1.019 -0.077) 6.555 2.018 ( 0.748 -1.625 6.382) 6.628 2.100 ( -2.239 1.316 0.724) 2.696 2.127 ( -3.984 2.508 0.231) 4.713 2.168 ( -0.086 0.927 -1.193) 1.514 2.457 ( 1.698 -7.023 -0.552) 7.247 4.062 ( -1.384 2.086 0.037) 2.504 4.108 ( -0.015 0.422 -1.725) 1.776 4.245 ( -2.876 7.618 -0.061) 8.143 6.649 ( -0.373 -2.028 -0.074) 2.064 6.713 ( 0.747 1.281 0.343) 1.522 6.805 ( 0.579 -1.926 -0.693) 2.127 17.223 ( 0.185 0.754 2.117) 2.255 17.284 ( -0.244 3.750 2.478) 4.502 17.477 ( 1.476 -3.205 3.260) 4.804 22.484 ( 2.690 3.101 1.493) 4.368 22.591 ( 0.316 2.387 2.755) 3.659 22.650 ( -1.922 2.064 3.754) 4.696 22.963 ( 2.603 -6.745 2.771) 7.742 23.191 ( -8.615 27.237 9.036) 29.962 24.883 ( 12.432 -34.095 -6.016) 36.786 25.796 ( -3.039 -0.381 -1.869) 3.588 26.954 ( 0.661 6.480 0.493) 6.533 27.131 ( -1.370 -0.243 2.873) 3.192 31.601 ( -6.650 20.547 -2.170) 21.705 34.120 ( 12.340 -39.515 10.251) 42.647 36.006 ( 12.044 2.947 0.564) 12.413 36.227 ( -0.678 -2.920 14.640) 14.944 37.524 ( -16.202 19.556 -19.450) 31.988 42.575 ( 0.078 -0.706 -0.935) 1.174 ======================= Grid point 157 (43/47) ======================= q-point: (-0.30 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.820 ( 9.406 0.406 0.000) 9.415 2.017 ( 1.390 -1.363 0.000) 1.946 2.100 ( 1.578 -1.671 -0.000) 2.298 2.192 ( -2.324 0.831 -0.000) 2.468 2.233 ( -2.148 1.947 -0.000) 2.899 2.365 ( -2.136 -3.150 -0.000) 3.806 4.097 ( 0.297 -0.359 -0.000) 0.466 4.108 ( -1.959 1.849 -0.000) 2.694 4.345 ( -2.605 2.977 0.000) 3.956 6.634 ( -0.638 -1.328 -0.000) 1.474 6.730 ( 0.105 2.274 0.000) 2.276 6.770 ( 0.981 -1.842 -0.000) 2.087 17.228 ( 1.433 -0.509 0.000) 1.521 17.334 ( 1.359 2.765 0.000) 3.081 17.416 ( 3.608 -4.734 -0.000) 5.953 22.482 ( 4.615 2.148 0.000) 5.091 22.606 ( -0.251 -2.147 -0.000) 2.162 22.720 ( 1.277 4.776 0.000) 4.944 22.841 ( 4.964 -8.050 -0.000) 9.457 23.777 ( -16.232 32.238 0.000) 36.094 24.199 ( 21.453 -35.635 -0.000) 41.595 25.827 ( -4.359 -0.395 -0.000) 4.377 27.006 ( 2.335 2.958 0.000) 3.769 27.138 ( -0.677 -1.768 -0.000) 1.893 31.918 ( -10.469 15.062 0.000) 18.343 33.585 ( 19.200 -25.359 -0.000) 31.808 35.876 ( 14.810 2.424 0.000) 15.007 36.260 ( 1.432 -4.518 -0.000) 4.740 37.834 ( -21.549 11.168 -0.000) 24.271 42.568 ( -0.517 0.076 -0.000) 0.523 ======================= Grid point 166 (44/47) ======================= q-point: (-0.40 -0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.947 ( -0.000 1.364 0.000) 1.364 1.988 ( -0.000 4.672 0.000) 4.672 2.104 ( 0.000 -1.818 0.000) 1.818 2.110 ( 0.000 -0.754 0.000) 0.754 2.155 ( -0.000 0.778 0.000) 0.778 2.568 ( 0.000 -7.962 0.000) 7.962 4.029 ( -0.000 1.995 0.000) 1.995 4.089 ( -0.000 0.767 0.000) 0.767 4.125 ( -0.000 8.624 0.000) 8.624 6.672 ( 0.000 -2.041 0.000) 2.041 6.708 ( -0.000 0.789 0.000) 0.789 6.825 ( 0.000 -1.435 0.000) 1.435 17.227 ( -0.000 0.784 0.000) 0.784 17.255 ( -0.000 3.077 0.000) 3.077 17.541 ( 0.000 -2.455 0.000) 2.455 22.477 ( -0.000 2.358 0.000) 2.358 22.541 ( -0.000 6.057 0.000) 6.057 22.667 ( 0.000 -0.688 0.000) 0.688 22.893 ( -0.000 19.534 0.000) 19.534 23.073 ( 0.000 -5.440 0.000) 5.440 25.343 ( 0.000 -30.812 0.000) 30.812 25.767 ( 0.000 -0.531 0.000) 0.531 26.844 ( -0.000 9.898 0.000) 9.898 27.158 ( 0.000 -0.539 0.000) 0.539 31.318 ( -0.000 16.662 0.000) 16.662 34.807 ( 0.000 -48.532 -0.000) 48.532 36.050 ( -0.000 3.004 0.000) 3.004 36.389 ( 0.000 -3.538 0.000) 3.538 36.933 ( -0.000 33.199 0.000) 33.199 42.578 ( 0.000 -0.712 0.000) 0.712 ======================= Grid point 262 (45/47) ======================= q-point: ( 0.60 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.864 ( -0.000 -2.882 12.378) 12.709 1.980 ( 0.000 1.974 1.240) 2.331 2.073 ( -0.000 0.313 2.355) 2.376 2.155 ( 0.000 4.921 -0.595) 4.957 2.200 ( -0.000 0.167 -2.996) 3.000 2.417 ( 0.000 -4.366 -3.064) 5.334 4.073 ( 0.000 1.607 0.398) 1.655 4.134 ( 0.000 -0.321 -2.098) 2.123 4.312 ( 0.000 5.588 -0.345) 5.598 6.631 ( -0.000 -1.056 -0.413) 1.134 6.729 ( 0.000 1.493 0.673) 1.637 6.792 ( -0.000 -2.742 -1.319) 3.043 17.204 ( 0.000 1.419 3.362) 3.649 17.296 ( -0.000 5.060 4.537) 6.796 17.399 ( -0.000 -2.504 4.984) 5.577 22.527 ( -0.000 3.333 0.882) 3.448 22.531 ( -0.000 -0.967 8.007) 8.065 22.650 ( -0.000 7.557 4.471) 8.780 22.856 ( -0.000 -6.112 4.371) 7.514 23.368 ( 0.000 32.401 15.569) 35.947 24.606 ( 0.000 -35.966 -9.668) 37.243 25.816 ( -0.000 0.358 -4.200) 4.215 27.046 ( -0.000 -0.538 6.621) 6.643 27.055 ( 0.000 5.550 -1.528) 5.757 31.853 ( 0.000 19.373 -5.230) 20.067 33.610 ( 0.000 -26.795 17.618) 32.068 35.958 ( -0.000 -3.883 17.275) 17.706 36.153 ( -0.000 4.244 -0.334) 4.257 37.861 ( -0.000 8.836 -22.853) 24.502 42.580 ( -0.000 -0.928 -1.508) 1.771 ======================= Grid point 263 (46/47) ======================= q-point: (-0.30 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.939 ( 5.096 0.000 5.096) 7.206 1.978 ( 3.000 -0.000 3.000) 4.243 2.098 ( 0.023 0.000 0.023) 0.033 2.173 ( 0.055 0.000 0.055) 0.078 2.231 ( -0.714 0.000 -0.714) 1.009 2.325 ( -3.697 -0.000 -3.697) 5.228 4.098 ( -0.340 0.000 -0.340) 0.480 4.107 ( -0.922 -0.000 -0.922) 1.304 4.349 ( -0.902 0.000 -0.902) 1.275 6.620 ( -0.426 0.000 -0.426) 0.603 6.748 ( 0.847 0.000 0.847) 1.197 6.762 ( -0.347 -0.000 -0.347) 0.490 17.233 ( 1.182 0.000 1.182) 1.672 17.376 ( 2.484 -0.000 2.484) 3.513 17.393 ( 1.100 0.000 1.100) 1.556 22.547 ( 0.387 -0.000 0.387) 0.548 22.577 ( 4.323 0.000 4.323) 6.114 22.779 ( 1.996 0.000 1.996) 2.823 22.796 ( 0.889 0.000 0.889) 1.258 23.839 ( 13.885 0.000 13.885) 19.637 24.152 ( -11.184 -0.000 -11.184) 15.816 25.790 ( -2.660 0.000 -2.660) 3.762 27.041 ( 4.307 -0.000 4.307) 6.091 27.122 ( -2.393 0.000 -2.393) 3.385 31.954 ( -3.829 0.000 -3.829) 5.415 33.533 ( 8.193 0.000 8.193) 11.587 36.070 ( 9.715 0.000 9.715) 13.739 36.161 ( 4.189 -0.000 4.189) 5.925 37.769 ( -15.698 0.000 -15.698) 22.201 42.565 ( -0.457 0.000 -0.457) 0.646 ======================= Grid point 274 (47/47) ======================= q-point: (-0.30 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.991 ( -0.000 2.248 0.000) 2.248 2.050 ( 0.000 -2.537 0.000) 2.537 2.097 ( 0.000 -0.291 0.000) 0.291 2.139 ( -0.000 7.706 0.000) 7.706 2.169 ( -0.000 0.305 0.000) 0.305 2.353 ( 0.000 -9.226 0.000) 9.226 4.078 ( -0.000 1.761 0.000) 1.761 4.100 ( 0.000 -0.067 0.000) 0.067 4.309 ( -0.000 4.960 0.000) 4.960 6.623 ( 0.000 -1.447 0.000) 1.447 6.737 ( -0.000 1.624 0.000) 1.624 6.782 ( 0.000 -2.028 0.000) 2.028 17.245 ( -0.000 0.486 0.000) 0.486 17.351 ( -0.000 4.645 0.000) 4.645 17.460 ( 0.000 -4.250 0.000) 4.250 22.538 ( -0.000 2.081 0.000) 2.081 22.643 ( 0.000 -1.059 0.000) 1.059 22.706 ( -0.000 7.862 0.000) 7.862 22.903 ( 0.000 -8.274 0.000) 8.274 23.569 ( -0.000 35.425 0.000) 35.425 24.482 ( 0.000 -39.390 0.000) 39.390 25.755 ( 0.000 -0.329 0.000) 0.329 27.036 ( -0.000 5.829 0.000) 5.829 27.128 ( 0.000 -2.258 0.000) 2.258 31.789 ( -0.000 17.654 0.000) 17.654 33.816 ( 0.000 -28.903 0.000) 28.903 36.149 ( -0.000 5.105 0.000) 5.105 36.278 ( 0.000 -5.433 0.000) 5.433 37.482 ( -0.000 12.091 0.000) 12.091 42.562 ( 0.000 -0.461 0.000) 0.461 =================== 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 1565.947 1565.947 1565.947 0.000 -0.000 -0.000 3/30000 20.0 482.847 482.847 482.847 0.000 0.000 -0.000 3/30000 30.0 286.578 286.578 286.578 0.000 0.000 -0.000 3/30000 40.0 200.186 200.186 200.186 0.000 0.000 -0.000 3/30000 50.0 153.480 153.480 153.480 0.000 0.000 -0.000 3/30000 60.0 124.662 124.662 124.662 0.000 0.000 -0.000 3/30000 70.0 105.189 105.189 105.189 0.000 0.000 -0.000 3/30000 80.0 91.145 91.145 91.145 0.000 0.000 -0.000 3/30000 90.0 80.513 80.513 80.513 0.000 0.000 -0.000 3/30000 100.0 72.156 72.156 72.156 0.000 0.000 -0.000 3/30000 110.0 65.385 65.385 65.385 0.000 0.000 -0.000 3/30000 120.0 59.757 59.757 59.757 0.000 0.000 -0.000 3/30000 130.0 54.975 54.975 54.975 0.000 0.000 -0.000 3/30000 140.0 50.834 50.834 50.834 0.000 0.000 -0.000 3/30000 150.0 47.189 47.189 47.189 0.000 0.000 -0.000 3/30000 160.0 43.936 43.936 43.936 0.000 0.000 -0.000 3/30000 170.0 41.003 41.003 41.003 0.000 0.000 -0.000 3/30000 180.0 38.339 38.339 38.339 0.000 0.000 -0.000 3/30000 190.0 35.907 35.907 35.907 0.000 0.000 -0.000 3/30000 200.0 33.679 33.679 33.679 0.000 0.000 -0.000 3/30000 210.0 31.636 31.636 31.636 0.000 0.000 -0.000 3/30000 220.0 29.759 29.759 29.759 0.000 0.000 -0.000 3/30000 230.0 28.035 28.035 28.035 0.000 0.000 -0.000 3/30000 240.0 26.451 26.451 26.451 0.000 0.000 -0.000 3/30000 250.0 24.993 24.993 24.993 0.000 0.000 -0.000 3/30000 260.0 23.652 23.652 23.652 0.000 0.000 -0.000 3/30000 270.0 22.417 22.417 22.417 0.000 0.000 -0.000 3/30000 280.0 21.278 21.278 21.278 0.000 0.000 -0.000 3/30000 290.0 20.229 20.229 20.229 0.000 0.000 -0.000 3/30000 300.0 19.260 19.260 19.260 0.000 0.000 -0.000 3/30000 310.0 18.365 18.365 18.365 0.000 0.000 -0.000 3/30000 320.0 17.536 17.536 17.536 0.000 0.000 -0.000 3/30000 330.0 16.769 16.769 16.769 0.000 0.000 -0.000 3/30000 340.0 16.057 16.057 16.057 0.000 0.000 -0.000 3/30000 350.0 15.397 15.397 15.397 0.000 0.000 -0.000 3/30000 360.0 14.782 14.782 14.782 0.000 0.000 -0.000 3/30000 370.0 14.210 14.210 14.210 0.000 0.000 -0.000 3/30000 380.0 13.676 13.676 13.676 0.000 0.000 -0.000 3/30000 390.0 13.178 13.178 13.178 0.000 0.000 -0.000 3/30000 400.0 12.712 12.712 12.712 0.000 0.000 -0.000 3/30000 410.0 12.276 12.276 12.276 0.000 0.000 -0.000 3/30000 420.0 11.867 11.867 11.867 0.000 0.000 -0.000 3/30000 430.0 11.482 11.482 11.482 0.000 0.000 -0.000 3/30000 440.0 11.121 11.121 11.121 0.000 0.000 -0.000 3/30000 450.0 10.781 10.781 10.781 0.000 0.000 -0.000 3/30000 460.0 10.460 10.460 10.460 0.000 0.000 -0.000 3/30000 470.0 10.157 10.157 10.157 0.000 0.000 -0.000 3/30000 480.0 9.871 9.871 9.871 0.000 0.000 -0.000 3/30000 490.0 9.600 9.600 9.600 0.000 0.000 -0.000 3/30000 500.0 9.344 9.344 9.344 0.000 0.000 -0.000 3/30000 510.0 9.100 9.100 9.100 0.000 0.000 -0.000 3/30000 520.0 8.869 8.869 8.869 0.000 0.000 -0.000 3/30000 530.0 8.649 8.649 8.649 0.000 0.000 -0.000 3/30000 540.0 8.440 8.440 8.440 0.000 0.000 -0.000 3/30000 550.0 8.240 8.240 8.240 0.000 0.000 -0.000 3/30000 560.0 8.050 8.050 8.050 0.000 0.000 -0.000 3/30000 570.0 7.869 7.869 7.869 0.000 0.000 -0.000 3/30000 580.0 7.695 7.695 7.695 0.000 0.000 -0.000 3/30000 590.0 7.530 7.530 7.530 0.000 0.000 -0.000 3/30000 600.0 7.371 7.371 7.371 0.000 0.000 -0.000 3/30000 610.0 7.219 7.219 7.219 0.000 0.000 -0.000 3/30000 620.0 7.073 7.073 7.073 0.000 0.000 -0.000 3/30000 630.0 6.933 6.933 6.933 0.000 0.000 -0.000 3/30000 640.0 6.798 6.798 6.798 0.000 0.000 -0.000 3/30000 650.0 6.669 6.669 6.669 0.000 0.000 -0.000 3/30000 660.0 6.545 6.545 6.545 0.000 0.000 -0.000 3/30000 670.0 6.425 6.425 6.425 0.000 0.000 -0.000 3/30000 680.0 6.310 6.310 6.310 0.000 0.000 -0.000 3/30000 690.0 6.199 6.199 6.199 0.000 0.000 -0.000 3/30000 700.0 6.092 6.092 6.092 0.000 0.000 -0.000 3/30000 710.0 5.989 5.989 5.989 0.000 0.000 -0.000 3/30000 720.0 5.889 5.889 5.889 0.000 0.000 -0.000 3/30000 730.0 5.792 5.792 5.792 0.000 0.000 -0.000 3/30000 740.0 5.699 5.699 5.699 0.000 0.000 -0.000 3/30000 750.0 5.609 5.609 5.609 0.000 0.000 -0.000 3/30000 760.0 5.522 5.522 5.522 0.000 0.000 -0.000 3/30000 770.0 5.437 5.437 5.437 0.000 0.000 -0.000 3/30000 780.0 5.355 5.355 5.355 0.000 0.000 -0.000 3/30000 790.0 5.276 5.276 5.276 0.000 0.000 -0.000 3/30000 800.0 5.199 5.199 5.199 0.000 0.000 -0.000 3/30000 810.0 5.124 5.124 5.124 0.000 0.000 -0.000 3/30000 820.0 5.051 5.051 5.051 0.000 0.000 -0.000 3/30000 830.0 4.981 4.981 4.981 0.000 0.000 -0.000 3/30000 840.0 4.913 4.913 4.913 0.000 0.000 -0.000 3/30000 850.0 4.846 4.846 4.846 0.000 0.000 -0.000 3/30000 860.0 4.781 4.781 4.781 0.000 0.000 -0.000 3/30000 870.0 4.718 4.718 4.718 0.000 0.000 -0.000 3/30000 880.0 4.657 4.657 4.657 0.000 0.000 -0.000 3/30000 890.0 4.598 4.598 4.598 0.000 0.000 -0.000 3/30000 900.0 4.540 4.540 4.540 0.000 0.000 -0.000 3/30000 910.0 4.483 4.483 4.483 0.000 0.000 -0.000 3/30000 920.0 4.428 4.428 4.428 0.000 0.000 -0.000 3/30000 930.0 4.374 4.374 4.374 0.000 0.000 -0.000 3/30000 940.0 4.322 4.322 4.322 0.000 0.000 -0.000 3/30000 950.0 4.271 4.271 4.271 0.000 0.000 -0.000 3/30000 960.0 4.221 4.221 4.221 0.000 0.000 -0.000 3/30000 970.0 4.172 4.172 4.172 0.000 0.000 -0.000 3/30000 980.0 4.125 4.125 4.125 0.000 0.000 -0.000 3/30000 990.0 4.078 4.078 4.078 0.000 0.000 -0.000 3/30000 1000.0 4.033 4.033 4.033 0.000 0.000 -0.000 3/30000 Thermal conductivity related properties were written into "kappa-m101010.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:53:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|