----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:58:04]------------------------- 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 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.060316545000001 5.060316545000001 3.069472120000000 b 5.060316545000001 -5.060316545000001 3.069472120000000 c 5.060316545000001 5.060316545000001 -3.069472120000000 Atomic positions (fractional): *1 O 0.00000000000000 0.28469843630448 0.28469843630448 15.999 2 O 0.28469843630448 0.00000000000000 0.28469843630448 15.999 3 O 0.71530156369552 0.00000000000000 0.71530156369552 15.999 4 O 0.00000000000000 0.71530156369552 0.71530156369552 15.999 *5 Ag 0.14224749561817 0.85775250438183 0.00000000000000 107.868 6 Ag 0.85775250438183 0.14224749561817 0.00000000000000 107.868 7 Ag 0.14224749561817 0.14224749561817 0.28449499123634 107.868 8 Ag 0.85775250438183 0.85775250438183 0.71550500876366 107.868 *9 Cs 0.50000000000000 0.19485204423807 0.69485204423807 132.905 10 Cs 0.19485204423807 0.50000000000000 0.69485204423807 132.905 11 Cs 0.50000000000000 0.80514795576193 0.30514795576193 132.905 12 Cs 0.80514795576193 0.50000000000000 0.30514795576193 132.905 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.120633090000002 0.000000000000000 0.000000000000000 b 0.000000000000000 10.120633090000002 0.000000000000000 c 0.000000000000000 0.000000000000000 6.138944240000000 Atomic positions (fractional): *1 O 0.28469843630448 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.78469843630448 0.50000000000000 15.999 > 2 3 O 0.50000000000000 0.21530156369552 0.50000000000000 15.999 > 3 4 O 0.71530156369552 0.00000000000000 0.00000000000000 15.999 > 4 5 O 0.78469843630448 0.50000000000000 0.50000000000000 15.999 > 1 6 O 0.00000000000000 0.28469843630448 0.00000000000000 15.999 > 2 7 O 0.00000000000000 0.71530156369552 0.00000000000000 15.999 > 3 8 O 0.21530156369552 0.50000000000000 0.50000000000000 15.999 > 4 *9 Ag 0.35775250438183 0.64224749561817 0.50000000000000 107.868 > 5 10 Ag 0.14224749561817 0.85775250438183 0.00000000000000 107.868 > 6 11 Ag 0.14224749561817 0.14224749561817 0.00000000000000 107.868 > 7 12 Ag 0.35775250438183 0.35775250438183 0.50000000000000 107.868 > 8 13 Ag 0.85775250438183 0.14224749561817 0.00000000000000 107.868 > 5 14 Ag 0.64224749561817 0.35775250438183 0.50000000000000 107.868 > 6 15 Ag 0.64224749561817 0.64224749561817 0.50000000000000 107.868 > 7 16 Ag 0.85775250438183 0.85775250438183 0.00000000000000 107.868 > 8 *17 Cs 0.69485204423807 0.00000000000000 0.50000000000000 132.905 > 9 18 Cs 0.50000000000000 0.19485204423807 0.00000000000000 132.905 > 10 19 Cs 0.30514795576193 0.00000000000000 0.50000000000000 132.905 > 11 20 Cs 0.50000000000000 0.80514795576193 0.00000000000000 132.905 > 12 21 Cs 0.19485204423807 0.50000000000000 0.00000000000000 132.905 > 9 22 Cs 0.00000000000000 0.69485204423807 0.50000000000000 132.905 > 10 23 Cs 0.80514795576193 0.50000000000000 0.00000000000000 132.905 > 11 24 Cs 0.00000000000000 0.30514795576193 0.50000000000000 132.905 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.120633090000002 0.000000000000000 0.000000000000000 b 0.000000000000000 10.120633090000002 0.000000000000000 c 0.000000000000000 0.000000000000000 12.277888480000000 Atomic positions (fractional): *1 O 0.28469843630448 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.28469843630448 0.00000000000000 0.50000000000000 15.999 > 1 3 O 0.50000000000000 0.78469843630448 0.25000000000000 15.999 > 2 4 O 0.50000000000000 0.78469843630448 0.75000000000000 15.999 > 2 5 O 0.50000000000000 0.21530156369552 0.25000000000000 15.999 > 3 6 O 0.50000000000000 0.21530156369552 0.75000000000000 15.999 > 3 7 O 0.71530156369552 0.00000000000000 0.00000000000000 15.999 > 4 8 O 0.71530156369552 0.00000000000000 0.50000000000000 15.999 > 4 9 O 0.78469843630448 0.50000000000000 0.25000000000000 15.999 > 1 10 O 0.78469843630448 0.50000000000000 0.75000000000000 15.999 > 1 11 O 0.00000000000000 0.28469843630448 0.00000000000000 15.999 > 2 12 O 0.00000000000000 0.28469843630448 0.50000000000000 15.999 > 2 13 O 0.00000000000000 0.71530156369552 0.00000000000000 15.999 > 3 14 O 0.00000000000000 0.71530156369552 0.50000000000000 15.999 > 3 15 O 0.21530156369552 0.50000000000000 0.25000000000000 15.999 > 4 16 O 0.21530156369552 0.50000000000000 0.75000000000000 15.999 > 4 *17 Ag 0.35775250438183 0.64224749561817 0.25000000000000 107.868 > 5 18 Ag 0.35775250438183 0.64224749561817 0.75000000000000 107.868 > 5 19 Ag 0.14224749561817 0.85775250438183 0.00000000000000 107.868 > 6 20 Ag 0.14224749561817 0.85775250438183 0.50000000000000 107.868 > 6 21 Ag 0.14224749561817 0.14224749561817 0.00000000000000 107.868 > 7 22 Ag 0.14224749561817 0.14224749561817 0.50000000000000 107.868 > 7 23 Ag 0.35775250438183 0.35775250438183 0.25000000000000 107.868 > 8 24 Ag 0.35775250438183 0.35775250438183 0.75000000000000 107.868 > 8 25 Ag 0.85775250438183 0.14224749561817 0.00000000000000 107.868 > 5 26 Ag 0.85775250438183 0.14224749561817 0.50000000000000 107.868 > 5 27 Ag 0.64224749561817 0.35775250438183 0.25000000000000 107.868 > 6 28 Ag 0.64224749561817 0.35775250438183 0.75000000000000 107.868 > 6 29 Ag 0.64224749561817 0.64224749561817 0.25000000000000 107.868 > 7 30 Ag 0.64224749561817 0.64224749561817 0.75000000000000 107.868 > 7 31 Ag 0.85775250438183 0.85775250438183 0.00000000000000 107.868 > 8 32 Ag 0.85775250438183 0.85775250438183 0.50000000000000 107.868 > 8 *33 Cs 0.69485204423807 0.00000000000000 0.25000000000000 132.905 > 9 34 Cs 0.69485204423807 0.00000000000000 0.75000000000000 132.905 > 9 35 Cs 0.50000000000000 0.19485204423807 0.00000000000000 132.905 > 10 36 Cs 0.50000000000000 0.19485204423807 0.50000000000000 132.905 > 10 37 Cs 0.30514795576193 0.00000000000000 0.25000000000000 132.905 > 11 38 Cs 0.30514795576193 0.00000000000000 0.75000000000000 132.905 > 11 39 Cs 0.50000000000000 0.80514795576193 0.00000000000000 132.905 > 12 40 Cs 0.50000000000000 0.80514795576193 0.50000000000000 132.905 > 12 41 Cs 0.19485204423807 0.50000000000000 0.00000000000000 132.905 > 9 42 Cs 0.19485204423807 0.50000000000000 0.50000000000000 132.905 > 9 43 Cs 0.00000000000000 0.69485204423807 0.25000000000000 132.905 > 10 44 Cs 0.00000000000000 0.69485204423807 0.75000000000000 132.905 > 10 45 Cs 0.80514795576193 0.50000000000000 0.00000000000000 132.905 > 11 46 Cs 0.80514795576193 0.50000000000000 0.50000000000000 132.905 > 11 47 Cs 0.00000000000000 0.30514795576193 0.25000000000000 132.905 > 12 48 Cs 0.00000000000000 0.30514795576193 0.75000000000000 132.905 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.3157928 0.0000000 0.0000000 0.0000000 4.3157928 0.0000000 0.0000000 0.0000000 3.4988187 -------------------------- Born effective charges -------------------------- 1 O -2.1387252 0.0000000 0.0000000 0.0000000 -1.9376137 0.0000000 0.0000000 0.0000000 -1.2271198 2 O -1.9376137 0.0000000 0.0000000 0.0000000 -2.1387252 0.0000000 0.0000000 0.0000000 -1.2271198 3 O -1.9376137 0.0000000 0.0000000 0.0000000 -2.1387252 0.0000000 0.0000000 0.0000000 -1.2271198 4 O -2.1387252 0.0000000 0.0000000 0.0000000 -1.9376137 0.0000000 0.0000000 0.0000000 -1.2271198 5 Ag 0.6907075 0.9683892 0.0000000 0.9683892 0.6907075 0.0000000 0.0000000 0.0000000 -0.3144479 6 Ag 0.6907075 0.9683892 0.0000000 0.9683892 0.6907075 0.0000000 0.0000000 0.0000000 -0.3144479 7 Ag 0.6907075 -0.9683892 0.0000000 -0.9683892 0.6907075 0.0000000 0.0000000 0.0000000 -0.3144479 8 Ag 0.6907075 -0.9683892 0.0000000 -0.9683892 0.6907075 0.0000000 0.0000000 0.0000000 -0.3144479 9 Cs 1.0953714 0.0000000 0.0000000 0.0000000 1.5995526 0.0000000 0.0000000 0.0000000 1.5415677 10 Cs 1.5995526 0.0000000 0.0000000 0.0000000 1.0953714 0.0000000 0.0000000 0.0000000 1.5415677 11 Cs 1.0953714 0.0000000 0.0000000 0.0000000 1.5995526 0.0000000 0.0000000 0.0000000 1.5415677 12 Cs 1.5995526 0.0000000 0.0000000 0.0000000 1.0953714 0.0000000 0.0000000 0.0000000 1.5415677 ---------------------------------------------------------------------------- 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: 144/144 Permutation basis: 3060/3060 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 219 Number of blocks in projector: 219 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 84 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 51 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 48 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 36 Use standard eigh solver. Tree of FC basis block matrices: - (219, 210), data: False |-- (36, 36), data: True |-- (48, 45), data: True |-- (51, 50), data: True |-- (84, 79), data: True ----- Solver_atoms: 1 -- 48 / 48 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 160 - Time: 0.067 Solver_block: 160 / 160 - Time: 0.036 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.105 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 144/144 Permutation basis: 3060/3060 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 219 Number of blocks in projector: 219 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 84 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 51 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 48 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 36 Use standard eigh solver. Tree of FC basis block matrices: - (219, 210), data: False |-- (36, 36), data: True |-- (48, 45), data: True |-- (51, 50), data: True |-- (84, 79), 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 2026-01-07 22:58:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:58:07]------------------------- 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 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.060316545000001 5.060316545000001 3.069472120000000 b 5.060316545000001 -5.060316545000001 3.069472120000000 c 5.060316545000001 5.060316545000001 -3.069472120000000 Atomic positions (fractional): 1 O 0.00000000000000 0.28469843630448 0.28469843630448 15.999 2 O 0.28469843630448 0.00000000000000 0.28469843630448 15.999 3 O 0.71530156369552 0.00000000000000 0.71530156369552 15.999 4 O 0.00000000000000 0.71530156369552 0.71530156369552 15.999 5 Ag 0.14224749561817 0.85775250438183 0.00000000000000 107.868 6 Ag 0.85775250438183 0.14224749561817 0.00000000000000 107.868 7 Ag 0.14224749561817 0.14224749561817 0.28449499123634 107.868 8 Ag 0.85775250438183 0.85775250438183 0.71550500876366 107.868 9 Cs 0.50000000000000 0.19485204423807 0.69485204423807 132.905 10 Cs 0.19485204423807 0.50000000000000 0.69485204423807 132.905 11 Cs 0.50000000000000 0.80514795576193 0.30514795576193 132.905 12 Cs 0.80514795576193 0.50000000000000 0.30514795576193 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.120633090000002 0.000000000000000 0.000000000000000 b 0.000000000000000 10.120633090000002 0.000000000000000 c 0.000000000000000 0.000000000000000 12.277888480000000 Atomic positions (fractional): 1 O 0.28469843630448 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.28469843630448 0.00000000000000 0.50000000000000 15.999 > 1 3 O 0.50000000000000 0.78469843630448 0.25000000000000 15.999 > 3 4 O 0.50000000000000 0.78469843630448 0.75000000000000 15.999 > 3 5 O 0.50000000000000 0.21530156369552 0.25000000000000 15.999 > 5 6 O 0.50000000000000 0.21530156369552 0.75000000000000 15.999 > 5 7 O 0.71530156369552 0.00000000000000 0.00000000000000 15.999 > 7 8 O 0.71530156369552 0.00000000000000 0.50000000000000 15.999 > 7 9 O 0.78469843630448 0.50000000000000 0.25000000000000 15.999 > 1 10 O 0.78469843630448 0.50000000000000 0.75000000000000 15.999 > 1 11 O 0.00000000000000 0.28469843630448 0.00000000000000 15.999 > 3 12 O 0.00000000000000 0.28469843630448 0.50000000000000 15.999 > 3 13 O 0.00000000000000 0.71530156369552 0.00000000000000 15.999 > 5 14 O 0.00000000000000 0.71530156369552 0.50000000000000 15.999 > 5 15 O 0.21530156369552 0.50000000000000 0.25000000000000 15.999 > 7 16 O 0.21530156369552 0.50000000000000 0.75000000000000 15.999 > 7 17 Ag 0.35775250438183 0.64224749561817 0.25000000000000 107.868 > 17 18 Ag 0.35775250438183 0.64224749561817 0.75000000000000 107.868 > 17 19 Ag 0.14224749561817 0.85775250438183 0.00000000000000 107.868 > 19 20 Ag 0.14224749561817 0.85775250438183 0.50000000000000 107.868 > 19 21 Ag 0.14224749561817 0.14224749561817 0.00000000000000 107.868 > 21 22 Ag 0.14224749561817 0.14224749561817 0.50000000000000 107.868 > 21 23 Ag 0.35775250438183 0.35775250438183 0.25000000000000 107.868 > 23 24 Ag 0.35775250438183 0.35775250438183 0.75000000000000 107.868 > 23 25 Ag 0.85775250438183 0.14224749561817 0.00000000000000 107.868 > 17 26 Ag 0.85775250438183 0.14224749561817 0.50000000000000 107.868 > 17 27 Ag 0.64224749561817 0.35775250438183 0.25000000000000 107.868 > 19 28 Ag 0.64224749561817 0.35775250438183 0.75000000000000 107.868 > 19 29 Ag 0.64224749561817 0.64224749561817 0.25000000000000 107.868 > 21 30 Ag 0.64224749561817 0.64224749561817 0.75000000000000 107.868 > 21 31 Ag 0.85775250438183 0.85775250438183 0.00000000000000 107.868 > 23 32 Ag 0.85775250438183 0.85775250438183 0.50000000000000 107.868 > 23 33 Cs 0.69485204423807 0.00000000000000 0.25000000000000 132.905 > 33 34 Cs 0.69485204423807 0.00000000000000 0.75000000000000 132.905 > 33 35 Cs 0.50000000000000 0.19485204423807 0.00000000000000 132.905 > 35 36 Cs 0.50000000000000 0.19485204423807 0.50000000000000 132.905 > 35 37 Cs 0.30514795576193 0.00000000000000 0.25000000000000 132.905 > 37 38 Cs 0.30514795576193 0.00000000000000 0.75000000000000 132.905 > 37 39 Cs 0.50000000000000 0.80514795576193 0.00000000000000 132.905 > 39 40 Cs 0.50000000000000 0.80514795576193 0.50000000000000 132.905 > 39 41 Cs 0.19485204423807 0.50000000000000 0.00000000000000 132.905 > 33 42 Cs 0.19485204423807 0.50000000000000 0.50000000000000 132.905 > 33 43 Cs 0.00000000000000 0.69485204423807 0.25000000000000 132.905 > 35 44 Cs 0.00000000000000 0.69485204423807 0.75000000000000 132.905 > 35 45 Cs 0.80514795576193 0.50000000000000 0.00000000000000 132.905 > 37 46 Cs 0.80514795576193 0.50000000000000 0.50000000000000 132.905 > 37 47 Cs 0.00000000000000 0.30514795576193 0.25000000000000 132.905 > 39 48 Cs 0.00000000000000 0.30514795576193 0.75000000000000 132.905 > 39 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.3157928 0.0000000 0.0000000 0.0000000 4.3157928 0.0000000 0.0000000 0.0000000 3.4988187 -------------------------- Born effective charges -------------------------- 1 O -2.1387252 0.0000000 0.0000000 0.0000000 -1.9376137 0.0000000 0.0000000 0.0000000 -1.2271198 2 O -1.9376137 0.0000000 0.0000000 0.0000000 -2.1387252 0.0000000 0.0000000 0.0000000 -1.2271198 3 O -1.9376137 0.0000000 0.0000000 0.0000000 -2.1387252 0.0000000 0.0000000 0.0000000 -1.2271198 4 O -2.1387252 0.0000000 0.0000000 0.0000000 -1.9376137 0.0000000 0.0000000 0.0000000 -1.2271198 5 Ag 0.6907075 0.9683892 0.0000000 0.9683892 0.6907075 0.0000000 0.0000000 0.0000000 -0.3144479 6 Ag 0.6907075 0.9683892 0.0000000 0.9683892 0.6907075 0.0000000 0.0000000 0.0000000 -0.3144479 7 Ag 0.6907075 -0.9683892 0.0000000 -0.9683892 0.6907075 0.0000000 0.0000000 0.0000000 -0.3144479 8 Ag 0.6907075 -0.9683892 0.0000000 -0.9683892 0.6907075 0.0000000 0.0000000 0.0000000 -0.3144479 9 Cs 1.0953714 0.0000000 0.0000000 0.0000000 1.5995526 0.0000000 0.0000000 0.0000000 1.5415677 10 Cs 1.5995526 0.0000000 0.0000000 0.0000000 1.0953714 0.0000000 0.0000000 0.0000000 1.5415677 11 Cs 1.0953714 0.0000000 0.0000000 0.0000000 1.5995526 0.0000000 0.0000000 0.0000000 1.5415677 12 Cs 1.5995526 0.0000000 0.0000000 0.0000000 1.0953714 0.0000000 0.0000000 0.0000000 1.5415677 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000003 (yxy) -0.00000003 (yxy) -0.00000003 (yyx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:58:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:58:10]------------------------- 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 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.060316545000001 5.060316545000001 3.069472120000000 b 5.060316545000001 -5.060316545000001 3.069472120000000 c 5.060316545000001 5.060316545000001 -3.069472120000000 Atomic positions (fractional): 1 O 0.00000000000000 0.28469843630448 0.28469843630448 15.999 2 O 0.28469843630448 0.00000000000000 0.28469843630448 15.999 3 O 0.71530156369552 0.00000000000000 0.71530156369552 15.999 4 O 0.00000000000000 0.71530156369552 0.71530156369552 15.999 5 Ag 0.14224749561817 0.85775250438183 0.00000000000000 107.868 6 Ag 0.85775250438183 0.14224749561817 0.00000000000000 107.868 7 Ag 0.14224749561817 0.14224749561817 0.28449499123634 107.868 8 Ag 0.85775250438183 0.85775250438183 0.71550500876366 107.868 9 Cs 0.50000000000000 0.19485204423807 0.69485204423807 132.905 10 Cs 0.19485204423807 0.50000000000000 0.69485204423807 132.905 11 Cs 0.50000000000000 0.80514795576193 0.30514795576193 132.905 12 Cs 0.80514795576193 0.50000000000000 0.30514795576193 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.120633090000002 0.000000000000000 0.000000000000000 b 0.000000000000000 10.120633090000002 0.000000000000000 c 0.000000000000000 0.000000000000000 12.277888480000000 Atomic positions (fractional): 1 O 0.28469843630448 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.28469843630448 0.00000000000000 0.50000000000000 15.999 > 1 3 O 0.50000000000000 0.78469843630448 0.25000000000000 15.999 > 3 4 O 0.50000000000000 0.78469843630448 0.75000000000000 15.999 > 3 5 O 0.50000000000000 0.21530156369552 0.25000000000000 15.999 > 5 6 O 0.50000000000000 0.21530156369552 0.75000000000000 15.999 > 5 7 O 0.71530156369552 0.00000000000000 0.00000000000000 15.999 > 7 8 O 0.71530156369552 0.00000000000000 0.50000000000000 15.999 > 7 9 O 0.78469843630448 0.50000000000000 0.25000000000000 15.999 > 1 10 O 0.78469843630448 0.50000000000000 0.75000000000000 15.999 > 1 11 O 0.00000000000000 0.28469843630448 0.00000000000000 15.999 > 3 12 O 0.00000000000000 0.28469843630448 0.50000000000000 15.999 > 3 13 O 0.00000000000000 0.71530156369552 0.00000000000000 15.999 > 5 14 O 0.00000000000000 0.71530156369552 0.50000000000000 15.999 > 5 15 O 0.21530156369552 0.50000000000000 0.25000000000000 15.999 > 7 16 O 0.21530156369552 0.50000000000000 0.75000000000000 15.999 > 7 17 Ag 0.35775250438183 0.64224749561817 0.25000000000000 107.868 > 17 18 Ag 0.35775250438183 0.64224749561817 0.75000000000000 107.868 > 17 19 Ag 0.14224749561817 0.85775250438183 0.00000000000000 107.868 > 19 20 Ag 0.14224749561817 0.85775250438183 0.50000000000000 107.868 > 19 21 Ag 0.14224749561817 0.14224749561817 0.00000000000000 107.868 > 21 22 Ag 0.14224749561817 0.14224749561817 0.50000000000000 107.868 > 21 23 Ag 0.35775250438183 0.35775250438183 0.25000000000000 107.868 > 23 24 Ag 0.35775250438183 0.35775250438183 0.75000000000000 107.868 > 23 25 Ag 0.85775250438183 0.14224749561817 0.00000000000000 107.868 > 17 26 Ag 0.85775250438183 0.14224749561817 0.50000000000000 107.868 > 17 27 Ag 0.64224749561817 0.35775250438183 0.25000000000000 107.868 > 19 28 Ag 0.64224749561817 0.35775250438183 0.75000000000000 107.868 > 19 29 Ag 0.64224749561817 0.64224749561817 0.25000000000000 107.868 > 21 30 Ag 0.64224749561817 0.64224749561817 0.75000000000000 107.868 > 21 31 Ag 0.85775250438183 0.85775250438183 0.00000000000000 107.868 > 23 32 Ag 0.85775250438183 0.85775250438183 0.50000000000000 107.868 > 23 33 Cs 0.69485204423807 0.00000000000000 0.25000000000000 132.905 > 33 34 Cs 0.69485204423807 0.00000000000000 0.75000000000000 132.905 > 33 35 Cs 0.50000000000000 0.19485204423807 0.00000000000000 132.905 > 35 36 Cs 0.50000000000000 0.19485204423807 0.50000000000000 132.905 > 35 37 Cs 0.30514795576193 0.00000000000000 0.25000000000000 132.905 > 37 38 Cs 0.30514795576193 0.00000000000000 0.75000000000000 132.905 > 37 39 Cs 0.50000000000000 0.80514795576193 0.00000000000000 132.905 > 39 40 Cs 0.50000000000000 0.80514795576193 0.50000000000000 132.905 > 39 41 Cs 0.19485204423807 0.50000000000000 0.00000000000000 132.905 > 33 42 Cs 0.19485204423807 0.50000000000000 0.50000000000000 132.905 > 33 43 Cs 0.00000000000000 0.69485204423807 0.25000000000000 132.905 > 35 44 Cs 0.00000000000000 0.69485204423807 0.75000000000000 132.905 > 35 45 Cs 0.80514795576193 0.50000000000000 0.00000000000000 132.905 > 37 46 Cs 0.80514795576193 0.50000000000000 0.50000000000000 132.905 > 37 47 Cs 0.00000000000000 0.30514795576193 0.25000000000000 132.905 > 39 48 Cs 0.00000000000000 0.30514795576193 0.75000000000000 132.905 > 39 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.3157928 0.0000000 0.0000000 0.0000000 4.3157928 0.0000000 0.0000000 0.0000000 3.4988187 -------------------------- Born effective charges -------------------------- 1 O -2.1387252 0.0000000 0.0000000 0.0000000 -1.9376137 0.0000000 0.0000000 0.0000000 -1.2271198 2 O -1.9376137 0.0000000 0.0000000 0.0000000 -2.1387252 0.0000000 0.0000000 0.0000000 -1.2271198 3 O -1.9376137 0.0000000 0.0000000 0.0000000 -2.1387252 0.0000000 0.0000000 0.0000000 -1.2271198 4 O -2.1387252 0.0000000 0.0000000 0.0000000 -1.9376137 0.0000000 0.0000000 0.0000000 -1.2271198 5 Ag 0.6907075 0.9683892 0.0000000 0.9683892 0.6907075 0.0000000 0.0000000 0.0000000 -0.3144479 6 Ag 0.6907075 0.9683892 0.0000000 0.9683892 0.6907075 0.0000000 0.0000000 0.0000000 -0.3144479 7 Ag 0.6907075 -0.9683892 0.0000000 -0.9683892 0.6907075 0.0000000 0.0000000 0.0000000 -0.3144479 8 Ag 0.6907075 -0.9683892 0.0000000 -0.9683892 0.6907075 0.0000000 0.0000000 0.0000000 -0.3144479 9 Cs 1.0953714 0.0000000 0.0000000 0.0000000 1.5995526 0.0000000 0.0000000 0.0000000 1.5415677 10 Cs 1.5995526 0.0000000 0.0000000 0.0000000 1.0953714 0.0000000 0.0000000 0.0000000 1.5415677 11 Cs 1.0953714 0.0000000 0.0000000 0.0000000 1.5995526 0.0000000 0.0000000 0.0000000 1.5415677 12 Cs 1.5995526 0.0000000 0.0000000 0.0000000 1.0953714 0.0000000 0.0000000 0.0000000 1.5415677 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000003 (yxy) -0.00000003 (yxy) -0.00000003 (yyx) 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 ... Generalized regular grid: [ 1 5 80 ] Grid generation matrix: [ 0 5 5 ] [ 5 0 5 ] [ 8 8 0 ] 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: 0.61, Number of G-points: 303, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/54) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.978 ( 0.000 0.000 0.000) 0.000 0.978 ( 0.000 0.000 0.000) 0.000 1.385 ( 0.000 0.000 0.000) 0.000 1.453 ( 0.000 0.000 0.000) 0.000 1.682 ( 0.000 0.000 0.000) 0.000 1.725 ( 0.000 0.000 0.000) 0.000 1.725 ( 0.000 0.000 0.000) 0.000 1.934 ( 0.000 0.000 0.000) 0.000 2.165 ( 0.000 0.000 0.000) 0.000 2.231 ( 0.000 0.000 0.000) 0.000 2.282 ( 0.000 0.000 0.000) 0.000 2.348 ( 0.000 0.000 0.000) 0.000 2.348 ( 0.000 0.000 0.000) 0.000 2.364 ( 0.000 0.000 0.000) 0.000 2.364 ( 0.000 0.000 0.000) 0.000 2.569 ( 0.000 0.000 0.000) 0.000 2.594 ( 0.000 0.000 0.000) 0.000 3.408 ( 0.000 0.000 0.000) 0.000 3.618 ( 0.000 0.000 0.000) 0.000 3.804 ( 0.000 0.000 0.000) 0.000 4.122 ( 0.000 0.000 0.000) 0.000 4.122 ( 0.000 0.000 0.000) 0.000 5.644 ( 0.000 0.000 0.000) 0.000 5.644 ( 0.000 0.000 0.000) 0.000 6.859 ( 0.000 0.000 0.000) 0.000 13.135 ( 0.000 0.000 0.000) 0.000 13.135 ( 0.000 0.000 0.000) 0.000 13.598 ( 0.000 0.000 0.000) 0.000 13.915 ( 0.000 0.000 0.000) 0.000 14.210 ( 0.000 0.000 0.000) 0.000 14.994 ( 0.000 0.000 0.000) 0.000 15.031 ( 0.000 0.000 0.000) 0.000 15.031 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/54) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 81 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.250 ( 6.215 6.215 0.000) 8.790 0.297 ( 7.983 7.983 0.000) 11.290 0.661 ( 16.114 16.114 0.000) 22.789 0.924 ( -2.676 -2.676 0.000) 3.785 1.070 ( 4.333 4.333 0.000) 6.127 1.257 ( -6.374 -6.374 0.000) 9.014 1.563 ( 4.485 4.485 0.000) 6.343 1.646 ( -0.971 -0.971 0.000) 1.373 1.671 ( 0.073 0.073 0.000) 0.103 1.861 ( 3.803 3.803 0.000) 5.378 1.980 ( -6.806 -6.806 0.000) 9.625 2.100 ( 2.940 2.940 0.000) 4.158 2.203 ( -1.255 -1.255 0.000) 1.774 2.284 ( 0.127 0.127 0.000) 0.179 2.351 ( 2.511 2.511 0.000) 3.552 2.377 ( 0.507 0.507 0.000) 0.718 2.471 ( 3.028 3.028 0.000) 4.282 2.503 ( -3.170 -3.170 0.000) 4.483 2.577 ( -0.753 -0.753 0.000) 1.066 2.652 ( -6.521 -6.521 0.000) 9.223 3.423 ( 0.488 0.488 0.000) 0.690 3.643 ( 1.006 1.006 0.000) 1.423 3.830 ( 1.120 1.120 0.000) 1.584 4.109 ( -0.618 -0.618 0.000) 0.874 4.158 ( -3.905 -3.905 0.000) 5.522 5.631 ( -0.546 -0.546 0.000) 0.772 5.632 ( -0.499 -0.499 0.000) 0.705 6.872 ( 0.535 0.535 0.000) 0.756 13.044 ( -3.456 -3.456 0.000) 4.887 13.092 ( -0.869 -0.869 0.000) 1.229 13.790 ( 6.123 6.123 0.000) 8.660 14.041 ( 4.991 4.991 0.000) 7.059 14.246 ( 3.257 3.257 0.000) 4.606 14.969 ( -0.482 -0.482 0.000) 0.681 15.055 ( 0.405 0.405 0.000) 0.572 16.014 ( -5.176 -5.176 0.000) 7.320 ======================= Grid point 2 (3/54) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 81 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.475 ( 4.593 4.593 0.000) 6.495 0.607 ( 6.768 6.768 0.000) 9.571 0.788 ( -3.499 -3.499 0.000) 4.949 1.004 ( -5.596 -5.596 0.000) 7.914 1.215 ( 10.115 10.115 0.000) 14.305 1.277 ( 5.052 5.052 0.000) 7.145 1.534 ( -1.917 -1.917 0.000) 2.711 1.682 ( 0.073 0.073 0.000) 0.103 1.711 ( -5.779 -5.779 0.000) 8.173 1.751 ( 1.886 1.886 0.000) 2.667 2.035 ( 4.580 4.580 0.000) 6.477 2.143 ( 0.851 0.851 0.000) 1.203 2.161 ( -0.319 -0.319 0.000) 0.452 2.292 ( 0.192 0.192 0.000) 0.272 2.323 ( -7.713 -7.713 0.000) 10.907 2.354 ( -4.272 -4.272 0.000) 6.041 2.394 ( 0.264 0.264 0.000) 0.373 2.518 ( 3.288 3.288 0.000) 4.650 2.548 ( -0.528 -0.528 0.000) 0.746 2.553 ( 1.024 1.024 0.000) 1.448 3.432 ( 0.001 0.001 0.000) 0.001 3.677 ( 0.526 0.526 0.000) 0.744 3.871 ( 0.680 0.680 0.000) 0.962 4.022 ( -2.107 -2.107 0.000) 2.979 4.081 ( -0.583 -0.583 0.000) 0.825 5.611 ( -0.331 -0.331 0.000) 0.468 5.614 ( -0.307 -0.307 0.000) 0.434 6.891 ( 0.324 0.324 0.000) 0.459 12.936 ( -1.545 -1.545 0.000) 2.185 13.089 ( 0.325 0.325 0.000) 0.460 13.890 ( 0.052 0.052 0.000) 0.074 14.207 ( 2.525 2.525 0.000) 3.570 14.507 ( 6.694 6.694 0.000) 9.467 14.976 ( 0.684 0.684 0.000) 0.968 15.045 ( -0.746 -0.746 0.000) 1.055 15.778 ( -5.070 -5.070 0.000) 7.171 ======================= Grid point 5 (4/54) ======================= q-point: ( 0.39 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.543 ( 0.000 2.549 3.808) 4.583 0.935 ( 0.000 10.374 4.414) 11.274 1.283 ( -0.000 -4.309 0.248) 4.316 1.469 ( 0.000 -2.158 4.430) 4.928 1.551 ( 0.000 -3.362 1.362) 3.627 1.560 ( 0.000 -1.405 3.971) 4.212 1.665 ( 0.000 -0.290 6.271) 6.278 1.703 ( -0.000 1.151 -2.780) 3.009 1.720 ( 0.000 1.312 1.731) 2.172 1.772 ( 0.000 1.627 4.923) 5.185 1.849 ( 0.000 3.313 5.633) 6.535 2.090 ( -0.000 -1.999 -6.721) 7.012 2.133 ( 0.000 2.778 -0.612) 2.845 2.199 ( 0.000 0.459 1.937) 1.991 2.236 ( 0.000 5.322 -0.073) 5.322 2.408 ( -0.000 -1.915 -0.435) 1.964 2.462 ( -0.000 -1.081 -1.821) 2.118 2.493 ( -0.000 -1.550 -1.145) 1.927 2.582 ( -0.000 -5.978 -2.587) 6.514 2.621 ( 0.000 -0.354 0.676) 0.763 3.445 ( 0.000 1.689 -0.150) 1.696 3.662 ( 0.000 0.736 0.104) 0.743 4.046 ( -0.000 -1.622 0.077) 1.624 4.130 ( -0.000 -0.100 -0.302) 0.318 5.056 ( 0.000 1.161 17.973) 18.010 6.421 ( 0.000 -0.832 11.415) 11.446 6.432 ( 0.000 0.045 12.045) 12.045 7.634 ( 0.000 -6.989 7.407) 10.184 13.003 ( 0.000 -2.704 1.041) 2.898 13.328 ( 0.000 3.230 1.562) 3.588 13.731 ( 0.000 1.019 0.079) 1.022 14.110 ( -0.000 -2.131 -1.045) 2.373 14.172 ( 0.000 5.572 0.069) 5.573 14.976 ( -0.000 -1.556 0.275) 1.580 15.092 ( 0.000 0.727 1.218) 1.418 15.419 ( -0.000 6.401 -4.836) 8.023 ======================= Grid point 6 (5/54) ======================= q-point: ( 0.39 -0.01 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.773 ( 10.315 6.010 -0.165) 11.939 1.014 ( -1.119 -3.091 -0.528) 3.329 1.224 ( -5.019 0.973 2.589) 5.731 1.430 ( 1.519 2.896 4.194) 5.318 1.512 ( 0.557 -0.978 0.135) 1.134 1.576 ( -2.141 -0.830 1.718) 2.868 1.609 ( 0.465 -0.194 5.858) 5.879 1.649 ( -2.753 -1.626 7.476) 8.131 1.801 ( 3.257 0.359 -3.567) 4.844 1.851 ( 3.123 1.670 2.122) 4.128 1.958 ( -0.860 3.413 1.250) 3.735 1.981 ( -2.057 -1.734 -0.666) 2.771 2.156 ( -0.954 0.826 -0.444) 1.338 2.190 ( -1.639 -0.191 -0.552) 1.740 2.347 ( 5.019 -1.697 -0.262) 5.304 2.368 ( -0.937 -0.039 0.166) 0.952 2.447 ( -1.888 -0.374 -1.249) 2.295 2.464 ( 0.505 0.118 -0.247) 0.575 2.486 ( -0.066 -2.425 -0.617) 2.503 2.608 ( 0.156 -0.872 1.335) 1.603 3.447 ( -0.272 -0.536 -0.276) 0.662 3.671 ( 0.232 -0.061 -0.173) 0.296 4.044 ( 0.417 0.926 0.536) 1.149 4.097 ( -1.849 -0.779 0.219) 2.018 5.091 ( 2.189 -0.558 17.807) 17.950 6.392 ( -1.583 0.654 12.328) 12.447 6.428 ( -0.698 -0.039 11.266) 11.287 7.541 ( -0.976 -1.080 10.425) 10.526 13.039 ( 1.489 4.128 0.655) 4.437 13.222 ( -9.020 -0.221 0.040) 9.022 13.902 ( 11.257 -1.089 0.842) 11.341 14.089 ( -0.285 0.729 -1.786) 1.949 14.185 ( 1.419 -5.447 -0.230) 5.633 14.973 ( -2.626 3.383 -1.516) 4.543 15.158 ( 2.103 2.486 0.867) 3.370 15.437 ( -3.117 0.033 -6.867) 7.541 ======================= Grid point 9 (6/54) ======================= q-point: ( 0.39 -0.01 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.631 ( -4.091 4.091 7.047) 9.118 0.739 ( -7.877 7.877 4.560) 12.036 1.364 ( 6.086 -6.086 1.292) 8.703 1.510 ( 1.729 -1.729 1.695) 2.976 1.514 ( 1.699 -1.699 -0.855) 2.550 1.605 ( 0.771 -0.771 3.479) 3.646 1.614 ( -0.869 0.869 14.579) 14.630 1.690 ( 1.049 -1.049 7.226) 7.376 1.739 ( -3.728 3.728 -0.572) 5.303 1.775 ( -2.134 2.134 3.229) 4.420 1.861 ( 2.369 -2.369 -2.716) 4.313 2.031 ( 0.285 -0.285 -4.029) 4.049 2.128 ( -0.724 0.724 -2.609) 2.802 2.183 ( -6.968 6.968 -1.556) 9.976 2.191 ( -1.278 1.278 2.118) 2.784 2.433 ( 2.640 -2.640 -0.866) 3.833 2.470 ( 1.032 -1.032 -1.356) 1.992 2.514 ( 0.839 -0.839 -1.183) 1.676 2.612 ( 0.947 -0.947 -0.168) 1.349 2.668 ( 2.595 -2.595 -3.703) 5.214 3.410 ( -1.318 1.318 0.541) 1.940 3.653 ( -0.586 0.586 0.336) 0.894 4.095 ( 1.006 -1.006 -0.253) 1.445 4.099 ( 0.589 -0.589 -0.415) 0.930 5.048 ( -1.647 1.647 18.047) 18.197 6.411 ( 1.041 -1.041 12.305) 12.393 6.444 ( -0.055 0.055 11.177) 11.177 7.730 ( 6.889 -6.889 4.243) 10.626 13.142 ( 3.120 -3.120 2.330) 4.989 13.145 ( 2.144 -2.144 1.010) 3.196 13.801 ( -7.674 7.674 0.300) 10.857 14.059 ( -4.827 4.827 0.291) 6.832 14.146 ( 2.134 -2.134 -1.015) 3.183 14.979 ( 2.542 -2.542 0.927) 3.713 15.174 ( -0.473 0.473 4.379) 4.430 15.254 ( -5.651 5.651 -4.657) 9.250 ======================= Grid point 10 (7/54) ======================= q-point: (-0.22 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.379 ( -0.000 -1.196 -8.221) 8.307 0.560 ( -0.000 -14.494 -6.490) 15.880 1.185 ( -0.000 -3.758 -23.142) 23.445 1.363 ( -0.000 5.992 -6.366) 8.743 1.408 ( -0.000 2.680 -8.519) 8.931 1.529 ( -0.000 2.734 -7.032) 7.545 1.539 ( -0.000 -3.725 -7.590) 8.454 1.576 ( -0.000 -0.851 -3.276) 3.385 1.678 ( 0.000 0.214 2.656) 2.664 1.721 ( 0.000 -2.857 2.278) 3.654 1.969 ( 0.000 7.668 4.499) 8.890 2.042 ( -0.000 -8.016 0.697) 8.046 2.169 ( 0.000 -3.200 3.963) 5.094 2.176 ( 0.000 1.673 0.165) 1.681 2.240 ( 0.000 -0.598 5.082) 5.117 2.466 ( 0.000 2.404 -0.240) 2.416 2.497 ( -0.000 0.055 -0.696) 0.699 2.527 ( 0.000 0.357 0.362) 0.509 2.612 ( -0.000 0.332 -0.651) 0.731 2.761 ( 0.000 6.605 1.693) 6.818 3.391 ( -0.000 -3.274 0.056) 3.275 3.638 ( -0.000 -0.944 -0.338) 1.003 4.091 ( 0.000 2.356 0.079) 2.357 4.136 ( 0.000 -1.075 0.921) 1.415 4.554 ( -0.000 -0.895 -26.752) 26.766 6.113 ( -0.000 -0.051 -17.653) 17.653 6.121 ( -0.000 -0.376 -17.334) 17.339 7.689 ( -0.000 18.371 -10.900) 21.361 13.078 ( 0.000 7.090 -1.673) 7.285 13.215 ( -0.000 -3.273 -1.988) 3.829 13.678 ( -0.000 -4.537 -0.069) 4.537 14.009 ( -0.000 -7.882 -0.411) 7.893 14.180 ( 0.000 2.443 0.491) 2.492 15.016 ( 0.000 2.658 -0.656) 2.738 15.045 ( -0.000 -0.491 -1.881) 1.944 15.315 ( 0.000 -18.381 8.082) 20.079 ======================= Grid point 12 (8/54) ======================= q-point: (-0.22 -0.03 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 201 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.582 ( 6.873 8.819 -4.725) 12.138 0.867 ( 10.112 5.068 -5.936) 12.773 1.197 ( -4.522 -5.288 -3.641) 7.853 1.262 ( 0.965 0.352 -14.481) 14.518 1.427 ( 0.118 -5.567 -12.445) 13.634 1.459 ( 3.362 3.294 -8.098) 9.367 1.520 ( -0.905 0.795 -1.767) 2.139 1.591 ( -0.084 -2.821 3.012) 4.127 1.745 ( 2.833 4.607 -4.201) 6.848 1.847 ( 1.781 3.880 3.138) 5.299 1.889 ( -1.936 3.522 3.991) 5.664 2.070 ( -4.670 -3.952 -3.889) 7.249 2.145 ( 4.545 -1.627 1.212) 4.977 2.201 ( -1.194 -2.020 4.022) 4.656 2.345 ( 3.626 6.114 2.051) 7.398 2.391 ( -2.527 -2.502 0.641) 3.613 2.495 ( -0.293 0.388 1.031) 1.140 2.500 ( -1.425 -0.776 0.012) 1.623 2.563 ( -3.583 -2.169 -0.806) 4.265 2.614 ( -3.937 -0.704 -1.282) 4.200 3.440 ( 1.839 -0.977 0.146) 2.087 3.665 ( 0.876 0.410 0.001) 0.968 4.048 ( -2.221 0.175 -0.167) 2.234 4.110 ( -0.402 -2.383 0.269) 2.431 4.597 ( 1.237 1.956 -27.440) 27.537 6.078 ( -0.508 -1.789 -17.257) 17.357 6.131 ( -0.870 -0.087 -17.635) 17.657 7.356 ( -6.716 -3.452 -15.096) 16.879 12.998 ( -2.455 1.317 -1.548) 3.187 13.175 ( 3.079 -7.627 -1.216) 8.315 13.867 ( 1.333 7.953 -1.032) 8.130 14.135 ( 0.789 2.348 0.974) 2.662 14.222 ( 4.031 3.750 2.801) 6.178 14.954 ( 0.486 -1.200 0.694) 1.469 15.097 ( 0.570 1.125 -1.698) 2.115 15.557 ( 4.849 -1.769 10.336) 11.553 ======================= Grid point 13 (9/54) ======================= q-point: (-0.22 -0.03 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.815 ( 2.224 -2.224 -4.236) 5.276 1.045 ( 2.209 -2.209 -4.789) 5.718 1.086 ( -2.631 2.631 -2.681) 4.586 1.259 ( -1.097 1.097 -10.562) 10.675 1.293 ( 1.744 -1.744 -14.620) 14.827 1.507 ( 5.358 -5.358 2.898) 8.113 1.567 ( -1.134 1.134 -5.353) 5.588 1.604 ( -4.714 4.714 0.011) 6.666 1.844 ( -0.972 0.972 -4.325) 4.538 1.879 ( -0.817 0.817 -3.742) 3.917 1.971 ( -0.673 0.673 4.954) 5.044 1.973 ( 0.353 -0.353 2.762) 2.806 2.100 ( 0.534 -0.534 -0.086) 0.761 2.180 ( 2.094 -2.094 0.406) 2.989 2.308 ( 1.743 -1.743 0.251) 2.478 2.452 ( -0.028 0.028 0.900) 0.901 2.479 ( -2.926 2.926 -0.190) 4.142 2.490 ( 0.779 -0.779 3.041) 3.234 2.492 ( -1.853 1.853 -1.416) 2.979 2.579 ( -0.437 0.437 -1.953) 2.049 3.441 ( 0.725 -0.725 0.062) 1.027 3.679 ( -0.097 0.097 0.117) 0.181 4.025 ( 0.562 -0.562 -0.826) 1.146 4.074 ( 0.079 -0.079 0.051) 0.123 4.640 ( -1.050 1.050 -28.071) 28.110 6.051 ( 0.812 -0.812 -16.832) 16.871 6.111 ( 0.219 -0.219 -17.686) 17.688 7.271 ( -0.308 0.308 -14.159) 14.166 12.999 ( 1.963 -1.963 -2.242) 3.568 13.117 ( 1.784 -1.784 0.060) 2.524 13.937 ( 0.384 -0.384 -2.080) 2.150 14.215 ( -2.605 2.605 -0.375) 3.703 14.302 ( -6.032 6.032 6.665) 10.826 14.963 ( 1.739 -1.739 1.625) 2.947 15.116 ( 3.131 -3.131 -1.293) 4.613 15.545 ( 1.359 -1.359 7.598) 7.838 ======================= Grid point 16 (10/54) ======================= q-point: ( 0.16 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.213 ( 0.000 4.385 7.556) 8.736 0.427 ( 0.000 13.211 7.897) 15.391 0.701 ( 0.000 11.318 21.864) 24.619 1.143 ( 0.000 -0.608 12.649) 12.664 1.154 ( 0.000 0.252 13.412) 13.414 1.411 ( 0.000 -1.189 3.173) 3.388 1.465 ( 0.000 1.864 0.841) 2.045 1.566 ( -0.000 -5.237 -0.197) 5.240 1.733 ( -0.000 0.807 -2.666) 2.786 1.758 ( -0.000 3.225 -1.258) 3.462 2.055 ( 0.000 8.617 -0.455) 8.629 2.067 ( -0.000 -5.443 -5.578) 7.794 2.124 ( 0.000 -7.287 4.682) 8.662 2.264 ( -0.000 1.834 -5.089) 5.409 2.342 ( -0.000 3.053 -4.195) 5.188 2.439 ( 0.000 -0.581 2.590) 2.654 2.455 ( 0.000 1.070 3.634) 3.788 2.537 ( -0.000 -1.422 -0.650) 1.564 2.596 ( 0.000 -0.939 0.829) 1.253 2.749 ( -0.000 -10.452 3.301) 10.961 3.411 ( -0.000 3.882 -2.089) 4.408 3.633 ( 0.000 1.249 0.121) 1.255 4.045 ( 0.000 0.671 20.436) 20.447 4.092 ( -0.000 -2.563 -0.032) 2.563 4.170 ( -0.000 1.446 -2.712) 3.074 5.784 ( 0.000 0.129 12.866) 12.867 5.792 ( 0.000 -0.197 13.527) 13.529 7.323 ( 0.000 -25.145 26.251) 36.351 13.050 ( -0.000 -6.797 1.037) 6.876 13.181 ( 0.000 3.296 1.182) 3.501 13.676 ( 0.000 4.475 0.078) 4.475 14.002 ( 0.000 8.171 0.289) 8.176 14.196 ( -0.000 -0.539 -1.107) 1.231 15.007 ( -0.000 -2.286 0.217) 2.296 15.015 ( 0.000 1.111 0.939) 1.455 15.631 ( -0.000 24.012 -24.885) 34.581 ======================= Grid point 17 (11/54) ======================= q-point: ( 0.16 -0.04 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.501 ( 7.946 10.044 2.865) 13.123 0.642 ( 3.293 6.728 16.188) 17.837 1.012 ( 0.865 4.544 8.720) 9.870 1.078 ( 0.505 3.983 8.712) 9.593 1.207 ( -10.626 -0.338 4.534) 11.558 1.275 ( 5.751 3.925 9.593) 11.854 1.524 ( 3.316 -3.120 -0.915) 4.644 1.650 ( -2.613 0.044 -2.056) 3.325 1.677 ( 5.401 2.385 1.310) 6.047 1.897 ( 2.815 -2.077 1.468) 3.793 1.924 ( 0.074 -3.776 2.427) 4.489 2.026 ( 0.223 -0.149 -5.665) 5.671 2.177 ( -3.095 4.883 -1.198) 5.904 2.297 ( -1.591 -2.019 -5.170) 5.773 2.388 ( 2.078 0.030 -0.189) 2.086 2.400 ( 1.005 0.344 -0.539) 1.191 2.445 ( -1.881 -2.545 3.553) 4.758 2.509 ( 0.554 -2.557 0.955) 2.785 2.546 ( -1.606 -2.168 1.037) 2.891 2.571 ( -0.760 -2.584 2.035) 3.376 3.447 ( -1.917 2.080 -0.585) 2.889 3.666 ( 0.370 1.078 -0.065) 1.141 4.046 ( 0.247 -2.793 0.365) 2.828 4.076 ( 1.487 0.629 20.085) 20.150 4.118 ( -3.202 -0.892 -0.143) 3.327 5.757 ( -0.984 -0.493 12.713) 12.761 5.786 ( -0.606 -0.589 14.163) 14.188 7.041 ( -1.574 -3.356 13.856) 14.344 12.970 ( 0.566 -2.118 1.069) 2.440 13.154 ( -6.863 3.475 0.781) 7.732 13.850 ( 6.693 0.859 0.598) 6.775 14.143 ( 1.788 2.471 -0.069) 3.051 14.289 ( 7.532 3.144 -3.041) 8.710 14.968 ( -0.621 1.182 -0.564) 1.449 15.073 ( 0.231 1.926 0.687) 2.058 15.784 ( -4.591 -0.271 -10.704) 11.650 ======================= Grid point 18 (12/54) ======================= q-point: ( 0.16 -0.04 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.751 ( -3.743 3.743 1.709) 5.563 0.784 ( -1.566 1.566 17.386) 17.526 0.968 ( -3.090 3.090 15.341) 15.951 1.003 ( -4.207 4.207 2.230) 6.354 1.217 ( 6.064 -6.064 -1.284) 8.671 1.425 ( 0.887 -0.887 7.714) 7.815 1.561 ( -4.851 4.851 -2.297) 7.235 1.611 ( 5.420 -5.420 -0.334) 7.672 1.721 ( 0.824 -0.824 7.002) 7.099 1.796 ( 0.843 -0.843 3.093) 3.314 2.055 ( 1.514 -1.514 -4.258) 4.766 2.061 ( 1.341 -1.341 -2.938) 3.497 2.130 ( -0.494 0.494 -3.644) 3.710 2.204 ( -3.570 3.570 -1.768) 5.349 2.314 ( -1.573 1.573 -0.422) 2.264 2.405 ( 0.249 -0.249 5.492) 5.503 2.439 ( 0.211 -0.211 2.372) 2.391 2.502 ( 3.919 -3.919 -0.806) 5.600 2.542 ( 0.096 -0.096 -0.473) 0.492 2.549 ( -0.268 0.268 -0.674) 0.773 3.443 ( -1.099 1.099 -0.146) 1.561 3.681 ( 0.053 -0.053 -0.089) 0.116 4.011 ( -0.563 0.563 0.444) 0.912 4.074 ( 0.037 -0.037 0.017) 0.055 4.104 ( 0.840 -0.840 21.460) 21.493 5.743 ( -0.602 0.602 11.842) 11.872 5.767 ( -0.370 0.370 14.002) 14.012 7.006 ( 0.268 -0.268 10.449) 10.456 12.960 ( -2.325 2.325 1.445) 3.591 13.115 ( -1.995 1.995 0.118) 2.823 13.904 ( -0.274 0.274 1.097) 1.163 14.208 ( 2.637 -2.637 0.253) 3.738 14.424 ( 7.902 -7.902 -4.761) 12.147 14.992 ( -1.902 1.902 -1.107) 2.909 15.103 ( -4.723 4.723 0.138) 6.680 15.681 ( -1.268 1.268 -5.173) 5.475 ======================= Grid point 22 (13/54) ======================= q-point: (-0.45 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.609 ( -0.000 2.399 -2.597) 3.536 1.007 ( -0.000 -7.043 -2.563) 7.495 1.279 ( 0.000 3.554 0.555) 3.597 1.506 ( 0.000 3.007 1.923) 3.570 1.541 ( -0.000 1.209 -0.924) 1.522 1.608 ( 0.000 -0.850 1.847) 2.033 1.650 ( 0.000 1.299 2.031) 2.411 1.661 ( -0.000 0.671 -1.764) 1.887 1.825 ( -0.000 -1.282 0.040) 1.282 1.887 ( -0.000 -0.078 -7.584) 7.585 1.905 ( 0.000 1.732 5.818) 6.071 2.001 ( -0.000 -4.220 -2.220) 4.768 2.140 ( -0.000 -0.633 -0.905) 1.105 2.216 ( 0.000 1.771 0.460) 1.830 2.243 ( -0.000 -5.512 -0.686) 5.554 2.400 ( 0.000 1.372 0.291) 1.402 2.442 ( -0.000 -1.022 -0.230) 1.047 2.471 ( 0.000 1.088 0.707) 1.297 2.517 ( 0.000 3.279 3.131) 4.534 2.624 ( 0.000 -0.396 0.374) 0.545 3.445 ( -0.000 -1.314 -0.114) 1.319 3.665 ( -0.000 -0.363 -0.174) 0.403 4.045 ( 0.000 1.231 0.195) 1.246 4.125 ( 0.000 -0.440 0.285) 0.524 5.249 ( -0.000 -0.769 -0.301) 0.826 6.540 ( 0.000 0.594 0.233) 0.638 6.561 ( -0.000 0.061 -0.053) 0.081 7.688 ( 0.000 2.218 2.181) 3.111 13.019 ( 0.000 3.531 -0.429) 3.557 13.353 ( -0.000 -1.826 -0.863) 2.020 13.732 ( -0.000 -1.140 0.059) 1.142 14.098 ( 0.000 2.262 0.152) 2.267 14.172 ( -0.000 -5.611 0.090) 5.612 14.988 ( 0.000 3.267 -0.939) 3.400 15.111 ( -0.000 0.367 -0.543) 0.656 15.387 ( -0.000 -2.867 -1.651) 3.309 ======================= Grid point 23 (14/54) ======================= q-point: (-0.45 -0.05 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.763 ( 3.421 -3.421 -5.841) 7.584 0.822 ( 5.027 -5.027 -3.587) 7.962 1.357 ( -6.049 6.049 1.716) 8.724 1.485 ( -1.003 1.003 1.424) 2.010 1.548 ( -3.151 3.151 -2.341) 5.033 1.636 ( 0.986 -0.986 3.820) 4.067 1.682 ( 0.744 -0.744 -2.550) 2.759 1.715 ( -0.174 0.174 3.687) 3.696 1.785 ( 0.434 -0.434 2.307) 2.387 1.868 ( -0.370 0.370 -2.443) 2.499 1.935 ( 0.948 -0.948 -9.897) 9.988 1.936 ( -1.645 1.645 3.349) 4.078 2.116 ( 0.191 -0.191 -1.593) 1.616 2.161 ( 6.390 -6.390 0.884) 9.080 2.244 ( 3.951 -3.951 -2.167) 5.993 2.416 ( -2.595 2.595 0.821) 3.760 2.443 ( -0.918 0.918 0.970) 1.620 2.483 ( -1.453 1.453 1.557) 2.578 2.559 ( -2.253 2.253 4.438) 5.463 2.619 ( 0.576 -0.576 1.147) 1.407 3.419 ( 1.269 -1.269 -0.327) 1.824 3.660 ( 0.387 -0.387 -0.370) 0.661 4.088 ( -0.625 0.625 0.697) 1.126 4.090 ( -0.615 0.615 0.261) 0.908 5.245 ( 1.631 -1.631 -0.584) 2.379 6.548 ( -0.773 0.773 -0.576) 1.235 6.554 ( -0.677 0.677 0.801) 1.248 7.722 ( -3.008 3.008 4.943) 6.522 13.159 ( -3.112 3.112 -0.376) 4.417 13.186 ( -3.200 3.200 -1.929) 4.920 13.807 ( 8.316 -8.316 -0.267) 11.763 14.062 ( 4.758 -4.758 0.019) 6.729 14.131 ( -3.146 3.146 0.411) 4.468 15.007 ( -3.471 3.471 -1.846) 5.244 15.197 ( 2.601 -2.601 1.256) 3.886 15.283 ( 0.337 -0.337 -6.235) 6.254 ======================= Grid point 25 (15/54) ======================= q-point: ( 0.55 -0.05 -0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 201 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.747 ( 1.314 11.652 2.409) 11.971 0.991 ( -6.404 -1.003 1.620) 6.682 1.261 ( 2.073 -3.113 -0.886) 3.844 1.467 ( 3.842 -4.058 0.676) 5.629 1.489 ( -0.430 -0.194 -0.410) 0.625 1.625 ( 1.029 0.587 -2.115) 2.425 1.698 ( 0.070 4.088 2.138) 4.614 1.708 ( -0.480 2.818 -2.393) 3.728 1.811 ( -1.201 -1.266 -1.964) 2.627 1.866 ( -0.145 -2.573 4.114) 4.855 1.911 ( 0.718 0.666 -2.413) 2.604 1.966 ( -1.594 -1.531 4.052) 4.616 2.134 ( -1.411 -0.293 0.896) 1.697 2.199 ( 1.552 -1.169 -1.212) 2.290 2.339 ( -3.033 5.903 0.747) 6.679 2.371 ( 0.591 -1.758 -0.119) 1.858 2.444 ( 1.414 -2.245 -0.931) 2.812 2.452 ( -1.399 0.613 0.580) 1.634 2.509 ( 2.556 -0.701 -2.744) 3.815 2.626 ( -0.160 0.086 -0.414) 0.453 3.443 ( -0.787 -0.210 0.177) 0.833 3.668 ( -0.314 0.307 0.137) 0.460 4.052 ( 1.286 0.559 -0.185) 1.414 4.101 ( -0.391 -2.083 -0.213) 2.131 5.277 ( -1.104 2.478 0.249) 2.725 6.529 ( 0.777 -0.908 0.025) 1.196 6.545 ( 0.267 -1.529 -0.260) 1.574 7.668 ( 1.733 -1.741 -1.605) 2.934 13.043 ( 3.555 2.141 0.301) 4.161 13.217 ( -1.448 -9.032 0.564) 9.165 13.907 ( -2.119 12.529 0.409) 12.713 14.073 ( 1.974 -2.149 -0.406) 2.946 14.185 ( -5.124 1.265 -0.110) 5.279 14.950 ( 2.022 -2.406 0.730) 3.227 15.175 ( 1.855 4.591 0.037) 4.952 15.339 ( -2.542 -4.367 1.710) 5.334 ======================= Grid point 27 (16/54) ======================= q-point: (-0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.180 ( -0.000 0.000 -9.454) 9.454 0.180 ( -0.000 0.000 -9.454) 9.454 0.603 ( -0.000 0.000 -28.599) 28.599 1.151 ( -0.000 0.000 -14.412) 14.412 1.151 ( -0.000 0.000 -14.412) 14.412 1.413 ( -0.000 0.000 -2.632) 2.632 1.451 ( -0.000 0.000 -0.355) 0.355 1.671 ( 0.000 -0.000 1.014) 1.014 1.711 ( 0.000 -0.000 1.271) 1.271 1.711 ( 0.000 -0.000 1.271) 1.271 1.933 ( 0.000 -0.000 0.134) 0.134 2.197 ( 0.000 -0.000 3.240) 3.240 2.225 ( -0.000 0.000 -3.782) 3.782 2.245 ( 0.000 -0.000 5.580) 5.580 2.245 ( 0.000 -0.000 5.580) 5.580 2.444 ( -0.000 0.000 -3.472) 3.472 2.444 ( -0.000 0.000 -3.472) 3.472 2.552 ( 0.000 -0.000 1.208) 1.208 2.605 ( -0.000 0.000 -0.680) 0.680 2.871 ( 0.000 -0.000 1.379) 1.379 3.372 ( 0.000 -0.000 1.848) 1.848 3.621 ( -0.000 0.000 -0.270) 0.270 4.038 ( -0.000 0.000 -20.613) 20.613 4.120 ( 0.000 -0.000 0.115) 0.115 4.120 ( 0.000 -0.000 0.115) 0.115 5.783 ( -0.000 0.000 -12.903) 12.903 5.783 ( -0.000 0.000 -12.903) 12.903 7.900 ( -0.000 0.000 -1.744) 1.744 13.147 ( -0.000 0.000 -1.167) 1.167 13.147 ( -0.000 0.000 -1.167) 1.167 13.599 ( -0.000 0.000 -0.051) 0.051 13.919 ( -0.000 0.000 -0.387) 0.387 14.213 ( -0.000 0.000 -0.254) 0.254 15.008 ( -0.000 0.000 -1.311) 1.311 15.034 ( -0.000 0.000 -0.332) 0.332 15.034 ( -0.000 0.000 -0.332) 0.332 ======================= Grid point 28 (17/54) ======================= q-point: (-0.06 -0.06 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.349 ( 6.839 6.839 -5.037) 10.904 0.502 ( 7.405 7.405 -11.009) 15.194 0.789 ( 9.874 9.874 -15.889) 21.154 1.106 ( -2.235 -2.235 -15.080) 15.408 1.204 ( 3.105 3.105 -10.703) 11.568 1.274 ( -6.285 -6.285 -1.867) 9.082 1.585 ( 4.402 4.402 -2.376) 6.663 1.623 ( -1.368 -1.368 1.667) 2.554 1.623 ( 0.399 0.399 3.324) 3.372 1.844 ( 3.822 3.822 1.618) 5.642 2.047 ( -3.576 -3.576 -3.719) 6.277 2.053 ( -1.643 -1.643 6.479) 6.883 2.107 ( 0.805 0.805 -1.422) 1.822 2.310 ( 3.461 3.461 3.234) 5.867 2.313 ( 0.150 0.150 4.961) 4.966 2.421 ( -0.966 -0.966 -4.479) 4.682 2.489 ( 1.812 1.812 -0.870) 2.706 2.504 ( -2.631 -2.631 -0.412) 3.744 2.584 ( -1.001 -1.001 -0.609) 1.541 2.705 ( -6.299 -6.299 -2.864) 9.357 3.405 ( 1.124 1.124 0.901) 1.827 3.643 ( 0.957 0.957 -0.080) 1.356 4.057 ( 0.988 0.988 -20.500) 20.547 4.108 ( -0.609 -0.609 0.097) 0.867 4.129 ( -2.221 -2.221 1.812) 3.627 5.769 ( -0.670 -0.670 -12.622) 12.658 5.800 ( -0.334 -0.334 -14.338) 14.346 7.166 ( -9.759 -9.759 -21.660) 25.683 13.058 ( -3.384 -3.384 -1.343) 4.971 13.100 ( -1.010 -1.010 -0.788) 1.631 13.791 ( 6.408 6.408 -0.123) 9.062 14.044 ( 4.967 4.967 -0.303) 7.030 14.219 ( 2.469 2.469 2.219) 4.137 14.968 ( -0.792 -0.792 0.078) 1.123 15.066 ( 0.457 0.457 -1.156) 1.324 15.729 ( 5.997 5.997 19.872) 21.606 ======================= Grid point 29 (18/54) ======================= q-point: (-0.06 -0.06 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.633 ( 6.391 6.391 -2.840) 9.474 0.720 ( 4.149 4.149 -18.138) 19.064 0.975 ( -2.979 -2.979 -15.497) 16.060 1.025 ( -5.430 -5.430 -2.033) 7.943 1.219 ( 7.768 7.768 -0.903) 11.023 1.380 ( 4.524 4.524 -8.294) 10.475 1.506 ( -2.191 -2.191 2.195) 3.798 1.663 ( 0.984 0.984 1.595) 2.117 1.742 ( 0.901 0.901 -2.564) 2.864 1.838 ( -4.305 -4.305 -7.062) 9.324 2.004 ( 4.160 4.160 3.507) 6.849 2.053 ( 1.542 1.542 5.501) 5.918 2.139 ( 0.958 0.958 0.357) 1.401 2.229 ( -5.565 -5.565 5.123) 9.390 2.337 ( -3.201 -3.201 0.550) 4.561 2.414 ( -0.766 -0.766 -5.922) 6.020 2.468 ( -2.961 -2.961 -3.306) 5.334 2.496 ( 3.532 3.532 1.881) 5.338 2.542 ( 0.588 0.588 1.158) 1.426 2.556 ( -0.628 -0.628 -1.083) 1.400 3.429 ( 0.143 0.143 0.080) 0.218 3.676 ( 0.511 0.511 0.059) 0.725 4.024 ( -1.850 -1.850 -0.228) 2.626 4.080 ( -0.540 -0.540 -0.165) 0.781 4.103 ( 0.915 0.915 -21.091) 21.131 5.742 ( -0.480 -0.480 -11.906) 11.925 5.770 ( -0.652 -0.652 -14.343) 14.372 7.016 ( -0.813 -0.813 -11.345) 11.403 12.952 ( -1.514 -1.514 -1.544) 2.640 13.093 ( 0.236 0.236 -0.290) 0.442 13.900 ( 0.121 0.121 -0.983) 0.997 14.209 ( 2.515 2.515 -0.249) 3.566 14.449 ( 6.084 6.084 5.262) 10.086 14.966 ( 0.551 0.551 0.892) 1.185 15.055 ( -0.765 -0.765 -1.059) 1.514 15.701 ( -3.049 -3.049 6.848) 8.093 ======================= Grid point 32 (19/54) ======================= q-point: ( 0.33 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.459 ( 0.000 7.600 4.272) 8.719 0.826 ( 0.000 11.075 6.718) 12.953 1.260 ( 0.000 -3.696 2.597) 4.517 1.266 ( 0.000 2.496 16.045) 16.238 1.393 ( 0.000 1.874 8.293) 8.502 1.463 ( 0.000 -2.428 6.128) 6.591 1.609 ( 0.000 2.151 6.512) 6.858 1.617 ( 0.000 1.546 6.878) 7.049 1.670 ( -0.000 1.079 -1.971) 2.247 1.777 ( -0.000 2.510 -2.675) 3.668 1.855 ( -0.000 -3.346 -4.649) 5.728 2.108 ( 0.000 -4.447 4.407) 6.261 2.167 ( -0.000 4.393 -2.326) 4.971 2.247 ( -0.000 -0.423 -5.907) 5.922 2.250 ( -0.000 3.572 -1.447) 3.853 2.417 ( -0.000 -2.182 -0.377) 2.215 2.491 ( -0.000 -0.565 -0.481) 0.742 2.509 ( -0.000 -1.411 -0.323) 1.447 2.598 ( 0.000 -1.106 1.466) 1.837 2.606 ( -0.000 -7.424 0.486) 7.439 3.454 ( 0.000 2.163 -0.738) 2.285 3.661 ( 0.000 1.119 -0.024) 1.119 4.043 ( -0.000 -1.984 0.213) 1.995 4.139 ( -0.000 -0.793 -0.587) 0.987 4.575 ( 0.000 1.084 27.122) 27.143 6.113 ( 0.000 -1.053 17.471) 17.502 6.115 ( 0.000 0.146 17.561) 17.561 7.398 ( 0.000 -9.848 15.268) 18.169 12.980 ( 0.000 -2.048 1.221) 2.384 13.294 ( 0.000 4.167 1.670) 4.489 13.729 ( 0.000 0.947 0.140) 0.957 14.141 ( -0.000 -1.486 -1.912) 2.421 14.170 ( 0.000 5.621 0.135) 5.623 14.975 ( -0.000 -0.104 -0.165) 0.195 15.070 ( 0.000 2.204 0.813) 2.349 15.580 ( -0.000 7.468 -10.869) 13.187 ======================= Grid point 33 (20/54) ======================= q-point: ( 0.33 -0.08 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 201 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.760 ( 7.034 10.092 1.119) 12.352 0.997 ( 2.330 2.137 3.629) 4.813 1.155 ( -6.562 -0.071 4.733) 8.091 1.257 ( -0.361 1.305 10.160) 10.250 1.414 ( -7.966 -1.787 11.843) 14.384 1.479 ( 5.008 -2.010 2.459) 5.930 1.517 ( 3.326 0.279 4.767) 5.820 1.614 ( -4.316 1.244 -1.752) 4.821 1.792 ( 3.767 1.851 3.924) 5.746 1.848 ( 2.457 -2.108 0.212) 3.245 1.923 ( 3.778 6.101 -0.373) 7.186 1.990 ( -2.175 -3.090 -0.128) 3.781 2.165 ( -3.802 -2.168 -1.114) 4.516 2.214 ( -1.226 1.908 -2.018) 3.036 2.354 ( 3.365 -1.214 -0.413) 3.601 2.370 ( 0.801 -1.304 -0.415) 1.585 2.468 ( -0.876 -1.144 -0.168) 1.451 2.468 ( 0.659 -2.377 1.208) 2.746 2.512 ( -0.963 -0.191 -2.408) 2.601 2.573 ( 0.184 -1.329 1.963) 2.378 3.455 ( -0.578 -0.366 -0.504) 0.850 3.675 ( 0.150 0.121 -0.187) 0.268 4.032 ( 0.134 0.604 0.588) 0.854 4.093 ( -1.600 -1.160 0.188) 1.985 4.608 ( 1.638 -0.153 27.571) 27.620 6.077 ( -1.584 0.567 17.189) 17.271 6.119 ( -0.327 -0.194 17.661) 17.665 7.275 ( -0.507 -2.016 14.535) 14.683 13.020 ( 0.379 4.607 1.126) 4.758 13.218 ( -8.611 1.057 0.349) 8.683 13.880 ( 8.529 -0.315 1.204) 8.620 14.126 ( 2.367 -1.040 -1.292) 2.890 14.205 ( 3.155 -5.687 -2.059) 6.822 15.007 ( -2.606 4.511 -1.697) 5.479 15.151 ( 0.369 4.416 -0.149) 4.434 15.594 ( -3.147 -0.373 -8.138) 8.734 ======================= Grid point 36 (21/54) ======================= q-point: ( 0.33 -0.08 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.482 ( -5.132 5.132 7.344) 10.325 0.640 ( -10.034 10.034 5.111) 15.082 1.211 ( -2.642 2.642 21.659) 21.979 1.317 ( 6.019 -6.019 2.798) 8.961 1.417 ( -1.046 1.046 7.961) 8.097 1.432 ( 1.645 -1.645 15.125) 15.303 1.567 ( 0.368 -0.368 -2.007) 2.074 1.586 ( 3.020 -3.020 -1.185) 4.433 1.674 ( -4.758 4.758 5.618) 8.765 1.797 ( -3.513 3.513 -2.918) 5.762 1.944 ( 2.644 -2.644 -4.717) 6.019 2.069 ( -2.426 2.426 -0.368) 3.451 2.158 ( 2.952 -2.952 1.980) 4.621 2.208 ( -0.222 0.222 -4.871) 4.881 2.239 ( -4.874 4.874 -3.532) 7.745 2.449 ( 2.354 -2.354 -0.440) 3.359 2.491 ( -0.152 0.152 -0.599) 0.637 2.522 ( 0.678 -0.678 0.514) 1.087 2.600 ( 1.030 -1.030 0.923) 1.724 2.722 ( 4.566 -4.566 -1.164) 6.562 3.400 ( -1.432 1.432 0.316) 2.049 3.647 ( -0.791 0.791 0.238) 1.144 4.103 ( 1.376 -1.376 -0.707) 2.071 4.105 ( 0.587 -0.587 -0.199) 0.854 4.568 ( -1.321 1.321 26.979) 27.044 6.092 ( 0.970 -0.970 17.490) 17.543 6.139 ( -0.376 0.376 17.364) 17.372 7.545 ( 11.319 -11.319 14.053) 21.301 13.095 ( 3.227 -3.227 2.190) 5.061 13.121 ( 1.434 -1.434 1.185) 2.349 13.795 ( -7.013 7.013 0.232) 9.920 14.052 ( -4.904 4.904 0.425) 6.948 14.175 ( -0.113 0.113 -1.874) 1.881 14.968 ( 1.572 -1.572 0.194) 2.232 15.104 ( -0.519 0.519 2.597) 2.699 15.407 ( -8.686 8.686 -11.062) 16.531 ======================= Grid point 37 (22/54) ======================= q-point: (-0.29 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.537 ( -0.000 0.974 -7.237) 7.303 0.693 ( -0.000 -12.118 -6.401) 13.705 1.423 ( 0.000 9.261 -0.585) 9.279 1.515 ( -0.000 2.221 -3.927) 4.512 1.587 ( -0.000 1.047 -2.225) 2.459 1.590 ( -0.000 0.539 -7.179) 7.200 1.634 ( -0.000 -1.859 -8.355) 8.559 1.671 ( 0.000 -1.852 2.256) 2.919 1.716 ( -0.000 -0.419 -5.529) 5.545 1.735 ( -0.000 -1.962 -6.400) 6.694 1.886 ( 0.000 6.005 2.943) 6.687 2.039 ( -0.000 -8.021 -0.947) 8.077 2.098 ( 0.000 -0.689 6.562) 6.598 2.111 ( 0.000 -4.200 1.620) 4.502 2.182 ( 0.000 -1.438 0.625) 1.568 2.460 ( 0.000 2.885 0.642) 2.956 2.492 ( 0.000 1.476 1.046) 1.809 2.515 ( 0.000 0.554 0.863) 1.025 2.619 ( -0.000 -0.495 0.060) 0.498 2.694 ( 0.000 4.454 4.627) 6.423 3.397 ( -0.000 -2.488 -0.468) 2.532 3.646 ( -0.000 -0.672 -0.441) 0.804 4.088 ( 0.000 2.102 0.251) 2.117 4.122 ( 0.000 -0.775 0.544) 0.947 5.030 ( -0.000 -1.182 -17.939) 17.978 6.432 ( -0.000 0.028 -12.138) 12.138 6.432 ( -0.000 0.190 -11.714) 11.716 7.811 ( 0.000 9.385 -1.485) 9.502 13.114 ( 0.000 7.637 -1.725) 7.830 13.258 ( -0.000 -3.134 -2.198) 3.828 13.678 ( -0.000 -4.713 0.074) 4.713 14.017 ( -0.000 -7.562 -0.291) 7.568 14.173 ( 0.000 3.712 0.236) 3.720 15.036 ( -0.000 3.246 -1.372) 3.524 15.086 ( -0.000 -0.142 -1.904) 1.909 15.240 ( -0.000 -10.118 -0.036) 10.118 ======================= Grid point 39 (23/54) ======================= q-point: (-0.29 -0.09 0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.677 ( 3.045 10.541 -4.273) 11.774 0.947 ( 9.191 2.165 -2.791) 9.847 1.252 ( -3.814 -3.868 -1.779) 5.716 1.435 ( -3.198 -1.446 -2.178) 4.130 1.528 ( 0.172 -3.747 2.494) 4.504 1.596 ( 0.266 2.006 -6.306) 6.623 1.621 ( -1.676 1.435 -6.263) 6.641 1.669 ( -0.648 -3.107 -8.267) 8.855 1.792 ( -0.074 3.562 1.973) 4.072 1.812 ( 3.158 3.806 -1.236) 5.098 1.856 ( 3.279 0.379 -3.259) 4.639 2.032 ( -0.748 -3.861 5.595) 6.839 2.138 ( 0.648 -0.359 1.295) 1.492 2.193 ( -0.215 -0.567 -2.431) 2.506 2.322 ( 4.807 6.371 -0.048) 7.982 2.378 ( -2.077 -2.733 0.568) 3.480 2.460 ( -0.111 0.221 1.520) 1.540 2.480 ( -2.275 -1.520 1.792) 3.270 2.559 ( -4.034 -1.562 1.559) 4.598 2.627 ( -1.154 -0.009 -0.253) 1.181 3.440 ( 1.229 -0.404 -0.119) 1.299 3.666 ( 0.600 0.375 -0.081) 0.712 4.052 ( -1.695 0.376 -0.146) 1.743 4.105 ( -0.003 -2.153 0.200) 2.163 5.083 ( 1.403 2.389 -18.131) 18.342 6.394 ( -0.645 -1.772 -12.271) 12.415 6.435 ( -0.641 -0.436 -10.968) 10.995 7.600 ( -5.144 -2.925 -8.108) 10.037 13.027 ( -2.964 2.022 -1.210) 3.786 13.200 ( 2.414 -8.499 -1.108) 8.904 13.890 ( 1.974 10.237 -1.109) 10.485 14.101 ( -1.499 0.632 1.998) 2.576 14.190 ( 5.035 1.390 0.589) 5.256 14.944 ( -0.646 -1.886 0.184) 2.002 15.141 ( -1.113 2.884 -2.494) 3.972 15.389 ( 5.188 -2.292 5.888) 8.175 ======================= Grid point 40 (24/54) ======================= q-point: (-0.29 -0.09 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.908 ( 0.062 -0.062 -4.627) 4.628 1.048 ( -5.133 5.133 3.809) 8.198 1.128 ( 2.406 -2.406 -3.711) 5.034 1.417 ( 4.618 -4.618 2.144) 6.873 1.504 ( -0.435 0.435 -5.185) 5.222 1.561 ( 0.854 -0.854 -12.060) 12.120 1.604 ( -3.754 3.754 -1.198) 5.443 1.669 ( -0.820 0.820 -4.397) 4.547 1.856 ( -1.629 1.629 4.409) 4.975 1.905 ( 0.395 -0.395 0.999) 1.145 1.909 ( -0.032 0.032 -0.580) 0.581 1.956 ( 2.069 -2.069 -0.270) 2.938 2.122 ( 1.333 -1.333 -1.936) 2.703 2.177 ( -0.201 0.201 0.845) 0.891 2.305 ( 2.028 -2.028 -0.055) 2.869 2.415 ( 0.645 -0.645 2.338) 2.509 2.452 ( 0.955 -0.955 -0.274) 1.378 2.469 ( -3.435 3.435 0.432) 4.877 2.505 ( -1.479 1.479 0.777) 2.231 2.612 ( -0.296 0.296 -1.206) 1.276 3.441 ( 0.352 -0.352 0.028) 0.499 3.676 ( -0.169 0.169 0.095) 0.257 4.043 ( 0.538 -0.538 -0.955) 1.220 4.071 ( 0.270 -0.270 0.295) 0.483 5.133 ( -1.395 1.395 -18.254) 18.360 6.364 ( 0.942 -0.942 -12.491) 12.562 6.414 ( 0.405 -0.405 -10.722) 10.737 7.527 ( 0.085 -0.085 -9.812) 9.812 13.045 ( 1.453 -1.453 -2.121) 2.953 13.110 ( 1.561 -1.561 0.691) 2.314 13.987 ( 0.594 -0.594 -2.862) 2.982 14.172 ( -4.645 4.645 5.671) 8.679 14.222 ( -2.562 2.562 -0.286) 3.635 14.932 ( 1.424 -1.424 1.279) 2.385 15.160 ( 1.428 -1.428 -3.078) 3.682 15.390 ( 1.296 -1.296 7.355) 7.580 ======================= Grid point 43 (25/54) ======================= q-point: ( 0.10 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.117 ( 0.000 8.546 0.000) 8.546 0.180 ( 0.000 9.276 0.000) 9.276 0.501 ( 0.000 24.606 0.000) 24.606 0.987 ( 0.000 0.846 0.000) 0.846 0.990 ( 0.000 1.117 0.000) 1.117 1.380 ( -0.000 -1.175 -0.000) 1.175 1.466 ( 0.000 1.331 0.000) 1.331 1.569 ( -0.000 -6.151 -0.000) 6.151 1.771 ( 0.000 3.329 0.000) 3.329 1.772 ( 0.000 0.201 0.000) 0.201 2.052 ( -0.000 -9.160 -0.000) 9.160 2.060 ( 0.000 8.805 0.000) 8.805 2.215 ( -0.000 -1.663 -0.000) 1.663 2.289 ( 0.000 0.882 0.000) 0.882 2.364 ( 0.000 1.531 0.000) 1.531 2.365 ( 0.000 0.117 0.000) 0.117 2.436 ( 0.000 4.888 0.000) 4.888 2.546 ( -0.000 -2.208 -0.000) 2.208 2.585 ( -0.000 -0.895 -0.000) 0.895 2.669 ( -0.000 -10.291 -0.000) 10.291 3.450 ( 0.000 3.042 0.000) 3.042 3.633 ( 0.000 1.450 0.000) 1.450 3.817 ( 0.000 1.125 0.000) 1.125 4.093 ( -0.000 -2.649 -0.000) 2.649 4.227 ( -0.000 -2.195 -0.000) 2.195 5.630 ( -0.000 -1.146 -0.000) 1.146 5.645 ( 0.000 0.168 0.000) 0.168 6.866 ( 0.000 0.561 0.000) 0.561 13.039 ( -0.000 -6.707 -0.000) 6.707 13.169 ( 0.000 3.297 0.000) 3.297 13.676 ( 0.000 4.463 0.000) 4.463 13.999 ( 0.000 8.289 0.000) 8.289 14.212 ( 0.000 0.018 0.000) 0.018 15.005 ( -0.000 -2.159 -0.000) 2.159 15.006 ( 0.000 1.355 0.000) 1.355 16.089 ( -0.000 -3.240 -0.000) 3.240 ======================= Grid point 44 (26/54) ======================= q-point: ( 0.10 -0.10 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.399 ( 2.845 8.557 0.000) 9.018 0.473 ( 8.056 11.483 0.000) 14.027 0.884 ( -5.962 -1.270 0.000) 6.096 1.004 ( 7.496 14.990 0.000) 16.760 1.155 ( 6.877 4.168 -0.000) 8.041 1.173 ( -10.390 -1.781 0.000) 10.542 1.536 ( 3.998 -3.849 -0.000) 5.550 1.652 ( 5.358 1.978 -0.000) 5.712 1.703 ( -1.892 0.924 0.000) 2.105 1.808 ( -3.598 -10.151 -0.000) 10.770 1.932 ( 5.654 3.241 -0.000) 6.517 2.147 ( -1.330 -1.518 -0.000) 2.019 2.196 ( -2.127 3.740 0.000) 4.303 2.299 ( -0.907 1.338 0.000) 1.616 2.382 ( 0.858 0.174 -0.000) 0.875 2.413 ( 1.243 -0.778 -0.000) 1.466 2.433 ( 0.210 -1.825 -0.000) 1.837 2.463 ( -3.731 -9.518 -0.000) 10.223 2.531 ( 0.952 2.697 0.000) 2.860 2.557 ( -0.340 -1.249 -0.000) 1.294 3.456 ( -2.449 1.688 0.000) 2.974 3.667 ( 0.306 1.140 0.000) 1.181 3.850 ( 1.127 0.634 -0.000) 1.293 4.047 ( 0.349 -3.137 -0.000) 3.157 4.123 ( -3.727 -1.436 0.000) 3.994 5.611 ( 0.037 -0.564 -0.000) 0.565 5.636 ( -1.259 0.229 0.000) 1.280 6.882 ( 0.463 0.446 -0.000) 0.642 12.958 ( 0.256 -2.003 -0.000) 2.019 13.146 ( -6.569 3.610 0.000) 7.495 13.844 ( 6.303 0.696 -0.000) 6.342 14.143 ( 1.583 2.830 0.000) 3.243 14.323 ( 8.951 2.924 -0.000) 9.417 14.974 ( -0.397 1.405 0.000) 1.460 15.066 ( -0.059 2.481 0.000) 2.481 15.912 ( -7.294 -5.273 0.000) 9.001 ======================= Grid point 45 (27/54) ======================= q-point: ( 0.10 -0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.558 ( -2.896 2.896 0.000) 4.096 0.755 ( -6.124 6.124 0.000) 8.660 0.767 ( -2.084 2.084 0.000) 2.947 0.981 ( -4.446 4.446 0.000) 6.287 1.233 ( 6.583 -6.583 -0.000) 9.309 1.327 ( 0.952 -0.952 -0.000) 1.347 1.609 ( -7.114 7.114 0.000) 10.060 1.609 ( 3.375 -3.375 -0.000) 4.773 1.614 ( 5.608 -5.608 -0.000) 7.930 1.766 ( 0.716 -0.716 -0.000) 1.013 2.085 ( 1.455 -1.455 -0.000) 2.058 2.104 ( 2.039 -2.039 -0.000) 2.884 2.214 ( 0.402 -0.402 -0.000) 0.568 2.233 ( -3.828 3.828 0.000) 5.414 2.306 ( -1.107 1.107 0.000) 1.566 2.323 ( -1.686 1.686 0.000) 2.384 2.394 ( 0.237 -0.237 -0.000) 0.335 2.511 ( 4.067 -4.067 -0.000) 5.752 2.537 ( 0.497 -0.497 -0.000) 0.703 2.569 ( -0.550 0.550 0.000) 0.777 3.446 ( -1.188 1.188 0.000) 1.681 3.682 ( 0.038 -0.038 -0.000) 0.053 3.870 ( 0.761 -0.761 -0.000) 1.077 4.007 ( -0.574 0.574 0.000) 0.812 4.074 ( 0.079 -0.079 -0.000) 0.112 5.613 ( -0.526 0.526 0.000) 0.744 5.616 ( -0.495 0.495 0.000) 0.700 6.893 ( 0.169 -0.169 -0.000) 0.239 12.945 ( -2.455 2.455 0.000) 3.472 13.114 ( -2.082 2.082 0.000) 2.944 13.893 ( -0.226 0.226 0.000) 0.320 14.205 ( 2.649 -2.649 -0.000) 3.747 14.475 ( 8.805 -8.805 -0.000) 12.452 15.004 ( -1.950 1.950 0.000) 2.758 15.103 ( -5.409 5.409 0.000) 7.649 15.736 ( -1.187 1.187 0.000) 1.679 ======================= Grid point 49 (28/54) ======================= q-point: ( 0.49 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.648 ( 0.000 7.202 -1.246) 7.309 1.033 ( -0.000 -1.759 0.165) 1.766 1.263 ( 0.000 2.526 0.979) 2.709 1.439 ( 0.000 0.251 5.267) 5.273 1.517 ( 0.000 0.937 3.491) 3.614 1.537 ( 0.000 -0.867 4.076) 4.168 1.634 ( -0.000 -1.877 0.444) 1.928 1.710 ( -0.000 -0.407 -0.405) 0.574 1.772 ( 0.000 2.833 4.261) 5.117 1.790 ( 0.000 0.165 1.751) 1.759 1.965 ( 0.000 6.394 3.604) 7.340 2.011 ( -0.000 -4.833 -1.617) 5.096 2.163 ( -0.000 0.040 -1.521) 1.521 2.218 ( -0.000 1.328 -0.539) 1.434 2.255 ( -0.000 -3.914 -0.336) 3.928 2.397 ( 0.000 0.896 0.043) 0.897 2.453 ( -0.000 -0.990 -0.604) 1.159 2.470 ( -0.000 -0.265 -0.454) 0.526 2.490 ( -0.000 -1.836 -0.730) 1.975 2.606 ( 0.000 -1.060 1.361) 1.725 3.450 ( -0.000 -1.241 -0.363) 1.293 3.669 ( -0.000 -0.048 -0.218) 0.224 4.038 ( 0.000 0.868 0.437) 0.972 4.118 ( -0.000 -0.992 0.319) 1.042 5.067 ( 0.000 -0.136 17.555) 17.556 6.412 ( 0.000 0.193 11.807) 11.808 6.434 ( 0.000 0.157 11.950) 11.951 7.553 ( 0.000 -1.589 10.706) 10.824 13.021 ( 0.000 4.422 0.246) 4.429 13.362 ( -0.000 -0.076 -0.008) 0.077 13.729 ( -0.000 -1.274 0.175) 1.286 14.104 ( -0.000 1.690 -0.783) 1.862 14.169 ( -0.000 -5.730 0.225) 5.734 15.013 ( 0.000 5.017 -1.481) 5.231 15.118 ( 0.000 1.860 -0.386) 1.899 15.474 ( -0.000 -0.500 -6.487) 6.507 ======================= Grid point 50 (29/54) ======================= q-point: ( 0.49 -0.11 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.867 ( 2.940 -2.940 -4.374) 6.035 0.882 ( 1.953 -1.952 -2.190) 3.524 1.308 ( -6.448 6.448 2.993) 9.598 1.459 ( -0.446 0.446 1.135) 1.299 1.544 ( 0.037 -0.037 5.826) 5.826 1.587 ( -0.104 0.104 7.832) 7.833 1.593 ( -3.504 3.504 0.737) 5.010 1.623 ( 0.793 -0.793 4.727) 4.858 1.793 ( 0.793 -0.793 -2.495) 2.736 1.859 ( 3.023 -3.023 2.663) 5.037 1.921 ( -0.843 0.843 -1.092) 1.616 2.049 ( -2.451 2.451 -0.899) 3.580 2.142 ( 4.547 -4.547 1.041) 6.514 2.180 ( -0.151 0.151 -3.553) 3.560 2.259 ( 3.963 -3.963 0.438) 5.621 2.404 ( -2.304 2.304 0.320) 3.275 2.437 ( 0.531 -0.531 -0.185) 0.773 2.462 ( -1.341 1.341 0.117) 1.900 2.495 ( -0.913 0.913 1.051) 1.665 2.591 ( 0.821 -0.821 1.678) 2.041 3.425 ( 1.406 -1.406 -0.245) 2.003 3.667 ( 0.214 -0.214 -0.359) 0.470 4.072 ( -0.686 0.686 0.864) 1.299 4.083 ( -0.225 0.225 0.388) 0.501 5.070 ( 1.250 -1.250 17.236) 17.327 6.414 ( -1.195 1.195 12.319) 12.434 6.432 ( -0.361 0.361 11.524) 11.536 7.541 ( -0.622 0.622 12.260) 12.292 13.159 ( -4.234 4.234 0.361) 5.999 13.220 ( -3.517 3.517 -1.349) 5.153 13.810 ( 8.618 -8.618 -0.028) 12.188 14.059 ( 4.716 -4.716 0.313) 6.677 14.130 ( -2.682 2.682 -0.407) 3.815 15.052 ( -4.234 4.234 -2.472) 6.479 15.194 ( 0.238 -0.238 -0.763) 0.834 15.424 ( 0.272 -0.272 -7.515) 7.525 ======================= Grid point 55 (30/54) ======================= q-point: (-0.12 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.373 ( -0.000 0.000 -9.261) 9.261 0.373 ( -0.000 0.000 -9.261) 9.261 1.147 ( -0.000 0.000 -24.528) 24.528 1.461 ( -0.000 0.000 -14.257) 14.257 1.461 ( -0.000 0.000 -14.257) 14.257 1.480 ( -0.000 0.000 -2.426) 2.426 1.487 ( -0.000 0.000 -4.462) 4.462 1.642 ( 0.000 -0.000 1.810) 1.810 1.677 ( 0.000 -0.000 1.929) 1.929 1.677 ( 0.000 -0.000 1.929) 1.929 1.928 ( 0.000 -0.000 0.374) 0.374 2.105 ( 0.000 -0.000 5.544) 5.544 2.138 ( 0.000 -0.000 4.618) 4.618 2.138 ( 0.000 -0.000 4.618) 4.618 2.249 ( 0.000 -0.000 1.936) 1.936 2.495 ( -0.000 0.000 -1.558) 1.558 2.495 ( -0.000 0.000 -1.558) 1.558 2.527 ( 0.000 -0.000 1.186) 1.186 2.615 ( -0.000 0.000 -0.175) 0.175 2.825 ( 0.000 -0.000 3.238) 3.238 3.358 ( -0.000 0.000 -0.306) 0.306 3.629 ( -0.000 0.000 -0.468) 0.468 4.117 ( 0.000 -0.000 0.202) 0.202 4.117 ( 0.000 -0.000 0.202) 0.202 4.545 ( -0.000 0.000 -26.567) 26.567 6.113 ( -0.000 0.000 -17.695) 17.695 6.113 ( -0.000 0.000 -17.695) 17.695 7.935 ( -0.000 0.000 -1.092) 1.092 13.180 ( -0.000 0.000 -1.980) 1.980 13.180 ( -0.000 0.000 -1.980) 1.980 13.599 ( 0.000 -0.000 0.048) 0.048 13.929 ( -0.000 0.000 -0.559) 0.559 14.219 ( -0.000 0.000 -0.246) 0.246 15.046 ( -0.000 0.000 -0.880) 0.880 15.046 ( -0.000 0.000 -0.880) 0.880 15.050 ( -0.000 0.000 -2.907) 2.907 ======================= Grid point 57 (31/54) ======================= q-point: (-0.12 -0.12 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.721 ( 5.778 5.778 -5.473) 9.835 1.015 ( 7.687 7.687 -7.122) 12.997 1.084 ( -5.051 -5.051 -3.579) 7.989 1.284 ( 0.602 0.602 -11.988) 12.018 1.331 ( -3.205 -3.205 -13.194) 13.951 1.451 ( -2.092 -2.092 2.979) 4.199 1.541 ( 2.932 2.932 -6.513) 7.721 1.636 ( 2.295 2.295 0.550) 3.291 1.809 ( 2.501 2.501 -3.443) 4.936 1.911 ( 2.992 2.992 4.131) 5.914 1.963 ( -5.239 -5.239 -3.713) 8.288 1.965 ( 2.375 2.375 4.321) 5.473 2.141 ( 1.305 1.305 -1.208) 2.206 2.147 ( -3.467 -3.467 2.584) 5.543 2.325 ( -3.075 -3.075 0.640) 4.396 2.451 ( 3.213 3.213 2.417) 5.147 2.474 ( -1.660 -1.660 0.567) 2.414 2.511 ( 0.686 0.686 1.644) 1.909 2.517 ( -1.928 -1.928 -2.191) 3.498 2.592 ( -0.993 -0.993 -1.885) 2.351 3.431 ( 0.172 0.172 -0.216) 0.325 3.675 ( 0.456 0.456 0.051) 0.647 4.033 ( -1.368 -1.368 -0.598) 2.025 4.079 ( -0.530 -0.530 0.142) 0.763 4.636 ( 1.445 1.445 -27.987) 28.061 6.051 ( -0.807 -0.807 -16.882) 16.921 6.117 ( -0.841 -0.841 -17.703) 17.743 7.295 ( -2.227 -2.227 -14.433) 14.773 12.994 ( -1.444 -1.444 -2.432) 3.176 13.099 ( -0.018 -0.018 -0.222) 0.223 13.930 ( 0.297 0.297 -1.925) 1.971 14.216 ( 2.498 2.498 -0.360) 3.551 14.318 ( 4.714 4.714 7.016) 9.678 14.943 ( 0.171 0.171 1.254) 1.277 15.090 ( -0.822 -0.822 -2.381) 2.650 15.535 ( -0.228 -0.228 8.617) 8.623 ======================= Grid point 60 (32/54) ======================= q-point: ( 0.26 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.381 ( 0.000 12.292 3.073) 12.671 0.610 ( 0.000 7.515 15.295) 17.041 0.993 ( 0.000 13.354 7.638) 15.384 1.135 ( 0.000 -0.074 9.350) 9.350 1.178 ( 0.000 3.159 11.743) 12.160 1.349 ( 0.000 -3.662 3.191) 4.858 1.516 ( 0.000 2.927 1.930) 3.506 1.530 ( 0.000 0.401 2.060) 2.098 1.726 ( -0.000 -1.010 -2.911) 3.081 1.821 ( -0.000 2.671 -1.497) 3.062 1.937 ( -0.000 -8.548 2.438) 8.889 2.034 ( -0.000 -1.228 -3.363) 3.580 2.204 ( 0.000 5.996 -1.031) 6.084 2.304 ( -0.000 1.373 -3.700) 3.946 2.354 ( -0.000 -1.904 -3.690) 4.153 2.419 ( -0.000 -1.417 0.428) 1.480 2.461 ( 0.000 -2.456 3.545) 4.313 2.501 ( 0.000 -2.112 1.080) 2.372 2.566 ( 0.000 -4.387 2.860) 5.237 2.570 ( 0.000 -1.604 1.024) 1.903 3.476 ( -0.000 1.898 -1.262) 2.279 3.663 ( 0.000 1.411 -0.171) 1.421 4.039 ( -0.000 -2.256 0.158) 2.262 4.058 ( 0.000 0.504 20.075) 20.082 4.159 ( -0.000 -1.889 -0.641) 1.995 5.773 ( 0.000 -1.158 14.244) 14.291 5.788 ( 0.000 0.234 12.791) 12.793 7.061 ( 0.000 -5.646 15.642) 16.630 12.958 ( 0.000 -1.630 0.816) 1.823 13.265 ( 0.000 4.663 1.061) 4.782 13.726 ( 0.000 0.922 0.099) 0.927 14.168 ( 0.000 5.710 0.092) 5.711 14.182 ( -0.000 -1.055 -1.841) 2.121 14.980 ( 0.000 0.878 -0.224) 0.906 15.059 ( 0.000 3.461 0.247) 3.470 15.839 ( -0.000 1.570 -12.980) 13.075 ======================= Grid point 61 (33/54) ======================= q-point: ( 0.26 -0.14 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.736 ( 3.840 12.088 2.267) 12.884 0.788 ( 2.447 8.345 13.081) 15.708 1.013 ( -4.635 0.655 9.566) 10.650 1.144 ( -0.238 -0.907 1.903) 2.121 1.216 ( -12.065 0.271 4.940) 13.040 1.340 ( 6.532 2.127 8.612) 11.016 1.484 ( 5.026 -2.616 0.274) 5.673 1.628 ( -1.656 -5.281 1.276) 5.679 1.722 ( 3.091 3.224 2.165) 4.963 1.782 ( -1.911 -1.164 4.081) 4.654 1.962 ( 5.623 3.129 -2.142) 6.782 2.033 ( 0.769 0.354 -4.012) 4.100 2.206 ( -4.106 -3.777 -2.369) 6.061 2.268 ( -2.342 0.913 -3.343) 4.183 2.361 ( 0.030 -0.451 -0.297) 0.541 2.382 ( 4.165 -3.303 -0.609) 5.351 2.406 ( -0.278 -1.035 4.322) 4.453 2.450 ( -0.757 -1.383 2.390) 2.863 2.538 ( 0.165 -1.256 0.890) 1.548 2.558 ( -0.377 1.001 -1.517) 1.856 3.467 ( -1.081 -0.188 -0.560) 1.232 3.679 ( 0.057 0.203 -0.142) 0.255 4.022 ( -0.020 0.331 0.510) 0.608 4.077 ( 1.131 -0.505 16.856) 16.902 4.093 ( -1.497 -1.350 4.276) 4.727 5.758 ( -0.647 0.695 12.666) 12.702 5.782 ( -0.942 0.105 13.351) 13.385 7.003 ( 0.040 -0.962 10.742) 10.785 12.999 ( -0.606 4.930 0.844) 5.038 13.211 ( -8.160 2.043 0.286) 8.416 13.858 ( 6.946 -0.147 0.775) 6.990 14.138 ( 2.041 -2.620 -0.116) 3.323 14.258 ( 6.712 -5.677 -2.496) 9.138 15.037 ( -2.506 5.258 -1.112) 5.930 15.160 ( -0.342 6.104 -0.540) 6.137 15.745 ( -4.277 -2.852 -5.996) 7.898 ======================= Grid point 65 (34/54) ======================= q-point: (-0.35 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.671 ( -0.000 2.829 -5.831) 6.482 0.815 ( -0.000 -9.959 -5.393) 11.326 1.413 ( 0.000 9.287 1.133) 9.356 1.551 ( 0.000 1.492 2.607) 3.004 1.580 ( -0.000 1.520 -2.130) 2.617 1.586 ( 0.000 -1.181 2.485) 2.751 1.678 ( -0.000 0.889 -2.667) 2.811 1.708 ( 0.000 4.231 4.655) 6.290 1.789 ( -0.000 -1.812 0.248) 1.828 1.876 ( -0.000 -2.674 0.414) 2.706 1.928 ( -0.000 -0.417 -11.845) 11.852 1.962 ( 0.000 3.681 5.294) 6.448 2.063 ( -0.000 -11.230 -0.046) 11.230 2.123 ( -0.000 -1.033 -3.115) 3.282 2.193 ( -0.000 -4.146 -1.306) 4.346 2.445 ( 0.000 2.725 0.762) 2.829 2.462 ( 0.000 2.302 1.627) 2.819 2.494 ( 0.000 0.805 1.063) 1.333 2.586 ( 0.000 2.978 5.491) 6.247 2.608 ( 0.000 -1.106 0.953) 1.460 3.405 ( -0.000 -2.225 -0.236) 2.237 3.656 ( -0.000 -0.426 -0.468) 0.633 4.081 ( 0.000 1.851 0.506) 1.919 4.111 ( 0.000 -0.797 0.604) 1.000 5.227 ( -0.000 -1.157 -0.681) 1.343 6.556 ( 0.000 0.777 0.135) 0.788 6.563 ( -0.000 0.099 -0.138) 0.170 7.757 ( 0.000 3.816 6.695) 7.706 13.145 ( 0.000 8.468 -1.298) 8.567 13.301 ( -0.000 -2.719 -1.927) 3.332 13.675 ( -0.000 -5.054 0.288) 5.062 14.020 ( -0.000 -7.336 0.000) 7.336 14.168 ( 0.000 3.955 0.286) 3.966 15.072 ( -0.000 3.999 -2.183) 4.556 15.119 ( -0.000 0.132 -1.535) 1.541 15.298 ( -0.000 -4.876 -5.127) 7.075 ======================= Grid point 68 (35/54) ======================= q-point: ( 0.65 -0.15 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.955 ( -5.224 5.224 5.161) 9.012 0.993 ( -2.655 2.655 -3.570) 5.181 1.184 ( 2.668 -2.668 -1.100) 3.929 1.370 ( 4.538 -4.538 1.175) 6.525 1.534 ( -2.812 2.812 0.647) 4.029 1.641 ( -0.166 0.166 -1.739) 1.755 1.745 ( -1.602 1.602 2.262) 3.202 1.762 ( -1.036 1.036 -4.718) 4.940 1.789 ( 0.050 -0.050 -5.320) 5.321 1.811 ( 2.212 -2.212 7.938) 8.532 1.921 ( -0.225 0.225 -0.712) 0.780 1.958 ( -0.090 0.090 2.043) 2.047 2.139 ( -0.892 0.892 1.846) 2.236 2.168 ( 1.618 -1.618 -2.159) 3.146 2.307 ( 2.313 -2.313 -0.146) 3.274 2.392 ( 1.951 -1.951 -0.708) 2.849 2.456 ( -3.246 3.246 1.866) 4.956 2.476 ( -1.485 1.485 0.666) 2.203 2.492 ( 1.011 -1.011 -2.697) 3.052 2.627 ( -0.001 0.001 -0.181) 0.181 3.439 ( 0.109 -0.109 0.109) 0.189 3.675 ( -0.262 0.262 0.049) 0.373 4.061 ( 0.513 -0.513 -0.765) 1.055 4.062 ( 0.551 -0.551 0.608) 0.989 5.325 ( -1.691 1.691 0.100) 2.394 6.512 ( 0.765 -0.765 1.405) 1.773 6.514 ( 0.926 -0.926 -1.549) 2.029 7.637 ( 0.994 -0.994 -0.519) 1.499 13.081 ( 0.904 -0.904 -1.317) 1.835 13.086 ( 1.421 -1.421 1.623) 2.583 14.031 ( 1.218 -1.218 0.723) 1.867 14.100 ( -4.678 4.678 -0.761) 6.660 14.225 ( -2.521 2.521 -0.020) 3.565 14.915 ( 0.945 -0.945 0.276) 1.365 15.244 ( 0.047 -0.047 -5.171) 5.171 15.254 ( 1.120 -1.120 5.822) 6.033 ======================= Grid point 76 (36/54) ======================= q-point: ( 0.43 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.662 ( 0.000 11.523 -0.215) 11.525 0.984 ( 0.000 4.578 5.607) 7.238 1.237 ( 0.000 1.828 1.932) 2.660 1.267 ( 0.000 -1.305 10.171) 10.255 1.415 ( 0.000 -0.141 6.668) 6.669 1.436 ( 0.000 -0.419 6.437) 6.451 1.606 ( 0.000 -1.483 2.210) 2.662 1.625 ( 0.000 -0.734 5.910) 5.956 1.732 ( 0.000 0.715 1.659) 1.807 1.815 ( -0.000 1.375 -2.409) 2.773 1.877 ( 0.000 7.388 1.942) 7.639 2.016 ( 0.000 -3.978 1.501) 4.252 2.211 ( -0.000 -0.723 -3.269) 3.348 2.234 ( -0.000 -0.456 -1.629) 1.692 2.259 ( -0.000 -2.937 -0.190) 2.943 2.398 ( 0.000 0.594 -0.084) 0.600 2.460 ( -0.000 -2.677 0.872) 2.815 2.479 ( -0.000 -1.147 -0.145) 1.156 2.523 ( -0.000 -0.706 -2.215) 2.324 2.571 ( 0.000 -1.506 1.987) 2.493 3.461 ( -0.000 -1.399 -0.741) 1.583 3.674 ( -0.000 0.156 -0.247) 0.292 4.029 ( 0.000 0.584 0.495) 0.766 4.112 ( -0.000 -1.611 0.240) 1.629 4.590 ( 0.000 0.300 27.221) 27.222 6.099 ( 0.000 -0.032 17.565) 17.565 6.119 ( 0.000 0.225 17.486) 17.488 7.282 ( 0.000 -2.868 14.818) 15.093 13.011 ( 0.000 5.228 0.608) 5.263 13.356 ( 0.000 1.651 0.532) 1.734 13.725 ( -0.000 -1.367 0.186) 1.380 14.129 ( -0.000 0.645 -1.609) 1.733 14.164 ( -0.000 -5.888 0.235) 5.893 15.045 ( 0.000 6.571 -1.552) 6.752 15.131 ( 0.000 3.754 -0.837) 3.846 15.633 ( -0.000 -1.117 -8.564) 8.636 ======================= Grid point 77 (37/54) ======================= q-point: ( 0.43 -0.18 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.912 ( -1.007 1.007 -0.855) 1.661 0.939 ( 2.580 -2.580 -2.613) 4.487 1.208 ( -5.415 5.415 8.706) 11.594 1.369 ( -1.185 1.185 11.365) 11.488 1.381 ( -5.674 5.675 7.746) 11.153 1.437 ( 0.351 -0.351 1.207) 1.305 1.523 ( 1.470 -1.470 5.704) 6.071 1.587 ( 1.854 -1.854 2.664) 3.738 1.781 ( 3.821 -3.821 4.285) 6.897 1.827 ( -0.492 0.492 -0.834) 1.086 1.964 ( -0.369 0.369 -2.837) 2.884 2.034 ( -2.630 2.630 0.882) 3.822 2.127 ( 2.204 -2.204 0.019) 3.117 2.231 ( -0.215 0.215 -1.938) 1.962 2.247 ( 5.063 -5.063 0.413) 7.173 2.401 ( -2.105 2.105 0.032) 2.977 2.434 ( 0.769 -0.769 0.837) 1.373 2.466 ( -0.524 0.524 0.054) 0.744 2.522 ( -0.634 0.634 -2.854) 2.992 2.552 ( 0.836 -0.836 2.029) 2.348 3.432 ( 1.607 -1.607 -0.486) 2.323 3.674 ( 0.080 -0.080 -0.303) 0.324 4.054 ( -0.741 0.741 0.783) 1.308 4.075 ( 0.092 -0.092 0.414) 0.434 4.597 ( 0.719 -0.719 27.209) 27.228 6.098 ( -1.227 1.227 17.288) 17.375 6.120 ( -0.208 0.208 17.596) 17.598 7.256 ( 0.343 -0.343 14.698) 14.706 13.147 ( -5.306 5.306 0.772) 7.543 13.242 ( -3.984 3.984 -0.840) 5.697 13.807 ( 8.174 -8.174 0.319) 11.564 14.051 ( 4.707 -4.707 0.419) 6.670 14.149 ( -0.820 0.820 -1.343) 1.774 15.103 ( -4.810 4.810 -2.396) 7.213 15.221 ( -1.336 1.336 -1.698) 2.541 15.578 ( 0.459 -0.459 -7.259) 7.288 ======================= Grid point 82 (38/54) ======================= q-point: (-0.19 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.551 ( -0.000 0.000 -8.076) 8.076 0.551 ( -0.000 0.000 -8.076) 8.076 1.540 ( -0.000 0.000 -3.205) 3.205 1.587 ( -0.000 0.000 -5.171) 5.171 1.593 ( -0.000 0.000 -19.004) 19.004 1.600 ( 0.000 -0.000 2.191) 2.191 1.614 ( 0.000 -0.000 1.576) 1.576 1.614 ( 0.000 -0.000 1.576) 1.576 1.710 ( -0.000 0.000 -6.770) 6.770 1.710 ( -0.000 0.000 -6.770) 6.770 1.917 ( 0.000 -0.000 0.736) 0.736 1.980 ( 0.000 -0.000 6.541) 6.541 2.076 ( 0.000 -0.000 0.875) 0.875 2.076 ( 0.000 -0.000 0.875) 0.875 2.161 ( 0.000 -0.000 5.935) 5.935 2.505 ( 0.000 -0.000 0.910) 0.910 2.508 ( 0.000 -0.000 0.248) 0.248 2.508 ( 0.000 -0.000 0.248) 0.248 2.611 ( 0.000 -0.000 0.529) 0.529 2.738 ( 0.000 -0.000 5.291) 5.291 3.371 ( -0.000 0.000 -0.673) 0.673 3.640 ( -0.000 0.000 -0.568) 0.568 4.112 ( 0.000 -0.000 0.383) 0.383 4.112 ( 0.000 -0.000 0.383) 0.383 5.018 ( -0.000 0.000 -17.836) 17.836 6.432 ( -0.000 0.000 -12.177) 12.177 6.432 ( -0.000 0.000 -12.177) 12.177 7.921 ( 0.000 -0.000 2.916) 2.916 13.224 ( -0.000 0.000 -2.287) 2.287 13.224 ( -0.000 0.000 -2.287) 2.287 13.595 ( 0.000 -0.000 0.383) 0.383 13.940 ( -0.000 0.000 -0.423) 0.423 14.221 ( 0.000 -0.000 0.076) 0.076 15.071 ( -0.000 0.000 -1.692) 1.692 15.071 ( -0.000 0.000 -1.692) 1.692 15.128 ( -0.000 0.000 -4.792) 4.792 ======================= Grid point 84 (39/54) ======================= q-point: (-0.19 -0.19 0.59) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.841 ( 5.393 5.393 -5.948) 9.672 1.047 ( 5.954 5.954 1.467) 8.546 1.157 ( -4.277 -4.277 -3.149) 6.819 1.390 ( -2.838 -2.838 2.631) 4.799 1.488 ( 0.650 0.650 -5.205) 5.286 1.597 ( -2.792 -2.792 -12.316) 12.933 1.652 ( 0.046 0.046 -1.199) 1.201 1.653 ( 1.977 1.977 -4.889) 5.632 1.855 ( 2.129 2.129 -0.488) 3.051 1.858 ( 1.298 1.298 3.739) 4.166 1.891 ( 3.394 3.394 -0.939) 4.891 1.963 ( -2.870 -2.870 2.716) 4.883 2.122 ( -0.909 -0.909 0.085) 1.288 2.183 ( -0.319 -0.319 -1.355) 1.428 2.313 ( -2.702 -2.702 0.442) 3.846 2.420 ( 2.594 2.594 -0.221) 3.675 2.435 ( -2.364 -2.364 2.674) 4.281 2.483 ( 1.589 1.589 0.940) 2.436 2.532 ( -1.263 -1.263 0.805) 1.960 2.620 ( -0.458 -0.458 -0.820) 1.045 3.436 ( 0.057 0.057 -0.227) 0.241 3.674 ( 0.364 0.364 0.004) 0.515 4.047 ( -0.920 -0.920 -0.762) 1.508 4.073 ( -0.509 -0.509 0.417) 0.832 5.130 ( 1.733 1.733 -18.370) 18.532 6.364 ( -0.951 -0.951 -12.446) 12.519 6.419 ( -0.848 -0.848 -10.566) 10.633 7.546 ( -2.050 -2.050 -9.119) 9.569 13.045 ( -1.393 -1.393 -2.383) 3.092 13.098 ( -0.408 -0.408 0.372) 0.687 13.978 ( 0.396 0.396 -2.810) 2.865 14.184 ( 3.497 3.497 5.815) 7.633 14.222 ( 2.497 2.497 -0.254) 3.540 14.921 ( -0.371 -0.371 0.781) 0.940 15.154 ( -0.942 -0.942 -4.010) 4.225 15.371 ( 0.615 0.615 7.290) 7.342 ======================= Grid point 87 (40/54) ======================= q-point: ( 0.20 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 81 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.347 ( 0.000 14.415 0.000) 14.415 0.370 ( 0.000 10.060 0.000) 10.060 0.944 ( 0.000 18.921 0.000) 18.921 1.010 ( 0.000 1.412 0.000) 1.412 1.020 ( 0.000 1.890 0.000) 1.890 1.322 ( -0.000 -3.765 -0.000) 3.765 1.504 ( 0.000 2.457 0.000) 2.457 1.511 ( -0.000 -0.281 -0.000) 0.281 1.778 ( 0.000 0.781 0.000) 0.781 1.836 ( 0.000 2.755 0.000) 2.755 1.844 ( -0.000 -11.584 -0.000) 11.584 2.163 ( -0.000 -3.548 -0.000) 3.548 2.213 ( 0.000 6.193 0.000) 6.193 2.314 ( 0.000 1.583 0.000) 1.583 2.369 ( 0.000 0.255 0.000) 0.255 2.394 ( 0.000 0.965 0.000) 0.965 2.450 ( -0.000 -10.252 -0.000) 10.252 2.484 ( -0.000 -4.006 -0.000) 4.006 2.521 ( 0.000 3.532 0.000) 3.532 2.560 ( -0.000 -1.542 -0.000) 1.542 3.493 ( 0.000 1.029 0.000) 1.029 3.666 ( 0.000 1.460 0.000) 1.460 3.837 ( 0.000 0.626 0.000) 0.626 4.037 ( -0.000 -2.364 -0.000) 2.364 4.171 ( -0.000 -3.200 -0.000) 3.200 5.611 ( -0.000 -0.503 -0.000) 0.503 5.650 ( 0.000 0.275 0.000) 0.275 6.877 ( 0.000 0.494 0.000) 0.494 12.949 ( -0.000 -1.487 -0.000) 1.487 13.253 ( 0.000 4.807 0.000) 4.807 13.725 ( 0.000 0.918 0.000) 0.918 14.167 ( 0.000 5.755 0.000) 5.755 14.203 ( -0.000 -1.042 -0.000) 1.042 14.982 ( 0.000 1.227 0.000) 1.227 15.057 ( 0.000 3.946 0.000) 3.946 15.999 ( -0.000 -5.787 -0.000) 5.787 ======================= Grid point 88 (41/54) ======================= q-point: ( 0.20 -0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.581 ( -0.069 9.667 0.000) 9.667 0.750 ( 5.852 15.364 0.000) 16.440 0.873 ( -7.876 0.184 0.000) 7.878 1.136 ( 0.605 -1.148 -0.000) 1.298 1.179 ( -11.952 1.149 0.000) 12.007 1.228 ( 8.016 3.055 -0.000) 8.579 1.482 ( 5.438 -2.824 -0.000) 6.128 1.591 ( -0.634 -11.439 -0.000) 11.456 1.700 ( 4.666 2.299 -0.000) 5.202 1.747 ( -4.788 5.195 0.000) 7.066 1.984 ( 6.229 2.471 -0.000) 6.701 2.096 ( 0.310 -2.449 -0.000) 2.468 2.240 ( -2.253 -2.062 0.000) 3.054 2.331 ( -1.309 1.694 0.000) 2.140 2.332 ( -3.993 -2.906 0.000) 4.938 2.366 ( 0.504 -0.493 -0.000) 0.705 2.385 ( 0.604 0.107 -0.000) 0.614 2.402 ( 2.928 -3.434 -0.000) 4.513 2.530 ( 0.255 -1.367 -0.000) 1.390 2.575 ( -0.111 1.608 0.000) 1.612 3.473 ( -1.423 0.010 0.000) 1.423 3.680 ( -0.003 0.219 0.000) 0.219 3.848 ( 1.158 -0.819 -0.000) 1.418 4.019 ( -0.053 0.241 0.000) 0.246 4.089 ( -1.617 -1.731 -0.000) 2.369 5.617 ( -0.082 1.059 0.000) 1.063 5.640 ( -1.351 0.241 0.000) 1.372 6.887 ( 0.357 -0.026 -0.000) 0.357 12.989 ( -0.990 5.044 0.000) 5.141 13.207 ( -7.971 2.415 0.000) 8.329 13.850 ( 6.457 -0.149 -0.000) 6.458 14.138 ( 1.855 -3.004 -0.000) 3.530 14.286 ( 8.059 -5.929 -0.000) 10.005 15.049 ( -2.456 5.520 0.000) 6.042 15.166 ( -0.465 6.769 0.000) 6.785 15.811 ( -5.023 -4.532 0.000) 6.765 ======================= Grid point 92 (42/54) ======================= q-point: ( 0.59 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.774 ( -0.000 4.495 -4.292) 6.215 0.909 ( -0.000 -7.886 -3.853) 8.777 1.386 ( 0.000 9.110 1.471) 9.228 1.481 ( 0.000 2.836 5.415) 6.113 1.527 ( 0.000 -0.180 3.109) 3.114 1.580 ( 0.000 4.380 5.071) 6.701 1.597 ( 0.000 -1.350 2.940) 3.235 1.694 ( 0.000 -0.597 2.789) 2.853 1.787 ( -0.000 -0.286 -1.635) 1.660 1.789 ( 0.000 -2.301 5.268) 5.748 1.942 ( -0.000 -0.109 -1.127) 1.132 2.059 ( -0.000 -11.262 0.075) 11.262 2.074 ( -0.000 3.553 -1.696) 3.937 2.186 ( -0.000 -0.762 -2.446) 2.562 2.218 ( -0.000 -1.991 -1.084) 2.267 2.432 ( 0.000 2.171 0.459) 2.219 2.439 ( 0.000 1.162 0.510) 1.269 2.478 ( 0.000 0.636 0.442) 0.775 2.504 ( 0.000 1.359 1.530) 2.047 2.581 ( 0.000 -1.400 1.685) 2.191 3.408 ( -0.000 -2.461 -0.092) 2.462 3.665 ( -0.000 -0.216 -0.442) 0.492 4.068 ( 0.000 1.641 0.687) 1.779 4.097 ( 0.000 -0.964 0.697) 1.189 5.055 ( 0.000 -0.781 16.962) 16.980 6.427 ( 0.000 1.024 11.956) 12.000 6.437 ( 0.000 0.154 11.889) 11.890 7.549 ( 0.000 0.653 13.143) 13.159 13.166 ( 0.000 9.518 -0.679) 9.542 13.335 ( -0.000 -1.930 -1.429) 2.402 13.667 ( -0.000 -5.526 0.410) 5.541 14.017 ( -0.000 -7.275 0.281) 7.280 14.163 ( 0.000 3.422 0.143) 3.425 15.123 ( -0.000 4.840 -2.720) 5.552 15.156 ( -0.000 1.675 -2.160) 2.734 15.428 ( -0.000 -3.172 -7.236) 7.901 ======================= Grid point 103 (43/54) ======================= q-point: ( 0.36 -0.24 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.661 ( 0.000 14.721 0.152) 14.722 0.767 ( 0.000 8.611 14.017) 16.451 1.117 ( 0.000 1.241 4.464) 4.633 1.147 ( 0.000 1.549 7.540) 7.697 1.247 ( 0.000 -0.071 8.182) 8.182 1.308 ( 0.000 0.087 3.705) 3.706 1.540 ( 0.000 0.253 2.315) 2.329 1.562 ( 0.000 0.467 1.264) 1.348 1.677 ( 0.000 -6.347 4.302) 7.668 1.855 ( 0.000 5.056 1.050) 5.164 1.856 ( -0.000 1.020 -1.437) 1.762 2.029 ( -0.000 0.232 -3.650) 3.657 2.263 ( -0.000 -3.387 -0.195) 3.393 2.276 ( -0.000 -4.071 -1.991) 4.532 2.292 ( -0.000 -0.804 -4.494) 4.566 2.399 ( 0.000 0.196 -0.057) 0.205 2.409 ( 0.000 -1.159 3.813) 3.985 2.461 ( 0.000 -1.302 2.251) 2.601 2.536 ( 0.000 -1.687 1.076) 2.001 2.562 ( -0.000 1.180 -1.347) 1.791 3.479 ( -0.000 -1.528 -0.879) 1.763 3.679 ( -0.000 0.199 -0.215) 0.293 4.020 ( 0.000 0.404 0.322) 0.517 4.062 ( 0.000 -0.090 19.338) 19.339 4.115 ( 0.000 -2.245 1.784) 2.867 5.765 ( 0.000 0.487 13.428) 13.437 5.793 ( 0.000 0.264 12.740) 12.743 7.003 ( 0.000 -1.346 11.081) 11.163 12.999 ( 0.000 5.792 0.483) 5.812 13.344 ( 0.000 2.884 0.494) 2.926 13.722 ( -0.000 -1.403 0.108) 1.407 14.160 ( -0.000 -6.025 0.135) 6.027 14.163 ( -0.000 -0.432 -1.457) 1.520 15.072 ( 0.000 7.674 -1.000) 7.739 15.148 ( 0.000 5.187 -0.749) 5.241 15.797 ( -0.000 -4.447 -6.716) 8.055 ======================= Grid point 104 (44/54) ======================= q-point: ( 0.36 -0.24 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.913 ( -3.916 3.916 10.203) 11.609 0.920 ( -3.195 3.195 0.092) 4.520 1.017 ( 1.032 -1.032 2.126) 2.579 1.118 ( -2.370 2.370 11.507) 11.985 1.300 ( -8.664 8.664 1.574) 12.354 1.350 ( 2.642 -2.642 7.743) 8.598 1.439 ( 0.635 -0.635 1.013) 1.354 1.477 ( 5.837 -5.837 7.069) 10.868 1.716 ( 2.669 -2.669 1.861) 4.209 1.841 ( -2.610 2.610 -0.671) 3.752 2.019 ( 0.026 -0.026 -2.219) 2.219 2.037 ( -0.617 0.617 -0.912) 1.263 2.149 ( 2.351 -2.351 -2.018) 3.889 2.247 ( 5.069 -5.069 -0.495) 7.186 2.275 ( -0.206 0.206 -2.355) 2.373 2.398 ( -1.373 1.373 0.381) 1.978 2.399 ( -0.190 0.190 2.409) 2.424 2.453 ( -1.004 1.004 1.312) 1.933 2.516 ( 0.811 -0.811 1.121) 1.603 2.576 ( -0.640 0.640 -1.997) 2.192 3.446 ( 1.519 -1.519 -0.925) 2.339 3.679 ( -0.001 0.001 -0.183) 0.183 4.040 ( -0.689 0.689 1.782) 2.032 4.068 ( 0.296 -0.296 0.265) 0.496 4.070 ( 0.571 -0.571 20.382) 20.398 5.778 ( -0.940 0.940 12.400) 12.471 5.788 ( -0.529 0.529 13.226) 13.248 6.991 ( 0.376 -0.376 10.079) 10.093 13.132 ( -6.080 6.080 0.608) 8.619 13.255 ( -4.409 4.409 -0.416) 6.249 13.799 ( 7.398 -7.398 0.353) 10.468 14.043 ( 4.718 -4.718 0.287) 6.678 14.178 ( 1.319 -1.319 -1.314) 2.282 15.144 ( -5.187 5.187 -1.487) 7.484 15.255 ( -2.114 2.114 -1.385) 3.295 15.704 ( 0.852 -0.852 -4.639) 4.793 ======================= Grid point 109 (45/54) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.700 ( -0.000 0.000 -6.563) 6.563 0.700 ( -0.000 0.000 -6.563) 6.563 1.556 ( 0.000 -0.000 2.062) 2.062 1.568 ( 0.000 -0.000 2.291) 2.291 1.568 ( 0.000 -0.000 2.291) 2.291 1.592 ( -0.000 0.000 -1.300) 1.300 1.691 ( -0.000 0.000 -4.879) 4.879 1.772 ( 0.000 -0.000 0.562) 0.562 1.772 ( 0.000 -0.000 0.562) 0.562 1.823 ( 0.000 -0.000 5.288) 5.288 1.898 ( 0.000 -0.000 1.092) 1.092 1.937 ( -0.000 0.000 -10.983) 10.983 2.035 ( 0.000 -0.000 5.700) 5.700 2.112 ( -0.000 0.000 -3.578) 3.578 2.112 ( -0.000 0.000 -3.578) 3.578 2.490 ( 0.000 0.000 0.821) 0.821 2.490 ( 0.000 -0.000 1.341) 1.341 2.490 ( 0.000 0.000 1.088) 1.088 2.593 ( 0.000 -0.000 1.223) 1.223 2.617 ( 0.000 -0.000 6.155) 6.155 3.380 ( -0.000 0.000 -0.172) 0.172 3.651 ( -0.000 0.000 -0.586) 0.586 4.101 ( 0.000 -0.000 0.625) 0.625 4.101 ( 0.000 -0.000 0.625) 0.625 5.214 ( -0.000 0.000 -0.772) 0.772 6.564 ( -0.000 0.000 -0.171) 0.171 6.564 ( -0.000 0.000 -0.171) 0.171 7.801 ( 0.000 -0.000 9.051) 9.051 13.270 ( -0.000 0.000 -2.186) 2.186 13.270 ( -0.000 0.000 -2.186) 2.186 13.582 ( 0.000 -0.000 0.879) 0.879 13.945 ( -0.000 0.000 -0.068) 0.068 14.215 ( 0.000 -0.000 0.478) 0.478 15.115 ( -0.000 0.000 -2.571) 2.571 15.115 ( -0.000 0.000 -2.571) 2.571 15.244 ( -0.000 0.000 -6.561) 6.561 ======================= Grid point 119 (46/54) ======================= q-point: ( 0.53 -0.28 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.846 ( -0.000 5.875 -2.780) 6.499 0.968 ( -0.000 -5.116 -1.744) 5.405 1.293 ( 0.000 4.891 12.166) 13.112 1.345 ( 0.000 7.959 3.432) 8.667 1.434 ( 0.000 1.912 9.142) 9.339 1.449 ( 0.000 2.102 4.739) 5.184 1.543 ( 0.000 -4.832 3.335) 5.871 1.602 ( 0.000 -0.633 4.552) 4.595 1.694 ( 0.000 -3.103 4.375) 5.363 1.832 ( -0.000 0.340 -2.116) 2.143 1.974 ( -0.000 -0.219 -1.891) 1.903 2.048 ( 0.000 6.680 2.087) 6.999 2.064 ( -0.000 -12.187 -0.590) 12.201 2.227 ( -0.000 -0.504 -1.968) 2.031 2.229 ( -0.000 -0.330 -0.181) 0.376 2.426 ( 0.000 1.494 0.280) 1.520 2.430 ( 0.000 0.133 0.693) 0.706 2.473 ( 0.000 0.314 0.216) 0.381 2.528 ( -0.000 0.592 -2.854) 2.915 2.543 ( 0.000 -1.275 1.976) 2.352 3.412 ( -0.000 -2.934 -0.385) 2.959 3.673 ( -0.000 -0.064 -0.364) 0.369 4.054 ( 0.000 1.497 0.661) 1.636 4.083 ( 0.000 -1.169 0.632) 1.329 4.588 ( 0.000 -0.313 26.957) 26.959 6.112 ( 0.000 1.049 17.482) 17.513 6.123 ( 0.000 0.179 17.459) 17.460 7.253 ( 0.000 -0.555 14.939) 14.949 13.174 ( 0.000 10.573 -0.172) 10.575 13.359 ( -0.000 -0.844 -0.894) 1.229 13.659 ( -0.000 -5.981 0.339) 5.990 14.010 ( -0.000 -7.372 0.382) 7.382 14.164 ( 0.000 2.321 -0.267) 2.337 15.178 ( -0.000 5.653 -2.595) 6.221 15.203 ( -0.000 3.142 -2.346) 3.922 15.578 ( -0.000 -3.340 -7.129) 7.873 ======================= Grid point 130 (47/54) ======================= q-point: ( 0.30 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.580 ( 0.000 11.219 0.000) 11.219 0.659 ( 0.000 16.012 0.000) 16.012 1.039 ( 0.000 1.469 0.000) 1.469 1.060 ( 0.000 1.966 0.000) 1.966 1.162 ( 0.000 1.362 0.000) 1.362 1.279 ( 0.000 0.372 0.000) 0.372 1.519 ( 0.000 0.517 0.000) 0.517 1.562 ( 0.000 3.256 0.000) 3.256 1.601 ( -0.000 -12.875 -0.000) 12.875 1.847 ( 0.000 7.396 0.000) 7.396 1.871 ( 0.000 0.887 0.000) 0.887 2.093 ( -0.000 -2.790 -0.000) 2.790 2.265 ( -0.000 -3.102 -0.000) 3.102 2.301 ( -0.000 -4.798 -0.000) 4.798 2.348 ( 0.000 1.702 0.000) 1.702 2.375 ( 0.000 0.404 0.000) 0.404 2.390 ( -0.000 -4.513 -0.000) 4.513 2.410 ( 0.000 1.501 0.000) 1.501 2.527 ( -0.000 -1.728 -0.000) 1.728 2.575 ( 0.000 2.015 0.000) 2.015 3.490 ( -0.000 -1.284 -0.000) 1.284 3.681 ( 0.000 0.187 0.000) 0.187 3.835 ( -0.000 -0.834 -0.000) 0.834 4.016 ( 0.000 0.341 0.000) 0.341 4.111 ( -0.000 -2.694 -0.000) 2.694 5.617 ( 0.000 1.114 0.000) 1.114 5.656 ( 0.000 0.280 0.000) 0.280 6.883 ( 0.000 0.037 0.000) 0.037 12.994 ( 0.000 5.994 0.000) 5.994 13.339 ( 0.000 3.324 0.000) 3.324 13.721 ( -0.000 -1.408 -0.000) 1.408 14.159 ( -0.000 -6.080 -0.000) 6.080 14.179 ( -0.000 -0.911 -0.000) 0.911 15.082 ( 0.000 8.078 0.000) 8.078 15.157 ( 0.000 5.710 0.000) 5.710 15.871 ( -0.000 -6.745 -0.000) 6.745 ======================= Grid point 131 (48/54) ======================= q-point: ( 0.30 -0.30 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.759 ( -6.788 6.788 0.000) 9.600 0.907 ( -4.574 4.574 0.000) 6.468 0.993 ( -2.262 2.262 0.000) 3.199 1.016 ( 2.710 -2.710 -0.000) 3.833 1.251 ( 2.924 -2.924 -0.000) 4.136 1.289 ( -9.564 9.564 0.000) 13.525 1.383 ( 7.431 -7.431 -0.000) 10.509 1.432 ( 0.764 -0.764 -0.000) 1.081 1.699 ( 2.092 -2.092 -0.000) 2.959 1.849 ( -3.004 3.004 0.000) 4.249 2.043 ( -0.218 0.218 0.000) 0.309 2.050 ( 0.499 -0.499 -0.000) 0.706 2.178 ( 4.994 -4.994 -0.000) 7.063 2.261 ( 3.445 -3.445 -0.000) 4.872 2.309 ( -0.334 0.334 0.000) 0.473 2.361 ( -1.298 1.298 0.000) 1.835 2.386 ( 0.019 -0.019 -0.000) 0.027 2.434 ( -2.480 2.480 0.000) 3.507 2.506 ( 0.923 -0.923 -0.000) 1.305 2.597 ( -0.674 0.674 0.000) 0.953 3.461 ( 1.026 -1.026 -0.000) 1.452 3.681 ( -0.029 0.029 0.000) 0.040 3.825 ( 1.184 -1.184 -0.000) 1.674 4.037 ( -0.757 0.757 0.000) 1.071 4.065 ( 0.367 -0.367 -0.000) 0.520 5.644 ( -0.808 0.808 0.000) 1.143 5.645 ( -0.766 0.766 0.000) 1.083 6.883 ( 0.248 -0.248 -0.000) 0.350 13.125 ( -6.361 6.361 0.000) 8.997 13.259 ( -4.580 4.580 0.000) 6.478 13.795 ( 7.051 -7.051 -0.000) 9.971 14.040 ( 4.725 -4.725 -0.000) 6.682 14.193 ( 2.231 -2.231 -0.000) 3.155 15.160 ( -5.321 5.321 0.000) 7.526 15.270 ( -2.310 2.310 0.000) 3.267 15.753 ( 1.071 -1.071 -0.000) 1.514 ======================= Grid point 136 (49/54) ======================= q-point: (-0.31 -0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.817 ( -0.000 0.000 -4.874) 4.874 0.817 ( -0.000 0.000 -4.874) 4.874 1.519 ( 0.000 -0.000 1.519) 1.519 1.521 ( 0.000 -0.000 2.703) 2.703 1.521 ( 0.000 -0.000 2.703) 2.703 1.564 ( 0.000 -0.000 4.615) 4.615 1.672 ( 0.000 -0.000 8.526) 8.526 1.722 ( 0.000 -0.000 3.685) 3.685 1.722 ( 0.000 -0.000 3.685) 3.685 1.780 ( -0.000 0.000 -3.701) 3.701 1.875 ( 0.000 -0.000 1.049) 1.049 1.960 ( 0.000 -0.000 1.222) 1.222 2.109 ( -0.000 0.000 -4.167) 4.167 2.180 ( -0.000 0.000 -2.661) 2.661 2.180 ( -0.000 0.000 -2.661) 2.661 2.462 ( 0.000 -0.000 1.189) 1.189 2.462 ( 0.000 -0.000 1.189) 1.189 2.482 ( 0.000 -0.000 0.275) 0.275 2.519 ( 0.000 -0.000 2.282) 2.282 2.563 ( 0.000 -0.000 1.682) 1.682 3.379 ( 0.000 -0.000 0.179) 0.179 3.663 ( -0.000 0.000 -0.539) 0.539 4.087 ( 0.000 -0.000 0.776) 0.776 4.087 ( 0.000 -0.000 0.776) 0.776 5.046 ( 0.000 -0.000 16.706) 16.706 6.439 ( 0.000 -0.000 11.869) 11.869 6.439 ( 0.000 -0.000 11.869) 11.869 7.559 ( 0.000 -0.000 14.291) 14.291 13.312 ( -0.000 0.000 -1.882) 1.882 13.312 ( -0.000 0.000 -1.882) 1.882 13.560 ( 0.000 -0.000 1.292) 1.292 13.943 ( 0.000 -0.000 0.298) 0.298 14.203 ( 0.000 -0.000 0.618) 0.618 15.174 ( -0.000 0.000 -3.134) 3.134 15.174 ( -0.000 0.000 -3.134) 3.134 15.389 ( -0.000 0.000 -7.493) 7.493 ======================= Grid point 150 (50/54) ======================= q-point: ( 0.46 -0.34 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.889 ( 0.000 6.909 -1.632) 7.099 0.939 ( 0.000 6.889 7.296) 10.034 1.077 ( 0.000 -2.701 4.674) 5.399 1.193 ( 0.000 2.212 9.951) 10.194 1.224 ( 0.000 -0.086 10.144) 10.145 1.385 ( 0.000 8.286 1.257) 8.381 1.432 ( 0.000 -11.070 7.055) 13.127 1.544 ( 0.000 0.896 1.400) 1.663 1.631 ( 0.000 0.661 1.491) 1.631 1.865 ( -0.000 -0.199 -1.081) 1.099 2.004 ( 0.000 4.964 -0.650) 5.006 2.039 ( -0.000 1.553 -1.413) 2.099 2.078 ( -0.000 -12.865 -0.602) 12.879 2.242 ( -0.000 0.796 -1.233) 1.467 2.276 ( -0.000 -1.043 -2.874) 3.058 2.404 ( 0.000 0.482 1.787) 1.851 2.412 ( 0.000 0.390 1.278) 1.337 2.465 ( 0.000 1.161 0.502) 1.265 2.508 ( 0.000 -1.062 1.206) 1.607 2.582 ( -0.000 0.735 -2.005) 2.135 3.427 ( -0.000 -3.062 -1.157) 3.273 3.680 ( -0.000 0.014 -0.219) 0.219 4.043 ( 0.000 1.420 0.402) 1.476 4.057 ( 0.000 -0.298 18.030) 18.032 4.077 ( 0.000 -1.509 4.269) 4.528 5.785 ( 0.000 1.241 12.855) 12.915 5.798 ( 0.000 0.179 12.732) 12.733 6.987 ( 0.000 -0.452 10.037) 10.047 13.175 ( 0.000 11.341 0.041) 11.341 13.372 ( -0.000 0.188 -0.411) 0.452 13.654 ( -0.000 -6.260 0.162) 6.262 14.003 ( -0.000 -7.533 0.260) 7.537 14.172 ( -0.000 1.107 -0.420) 1.184 15.223 ( 0.000 6.268 -1.614) 6.473 15.245 ( -0.000 4.038 -1.562) 4.329 15.701 ( -0.000 -4.365 -4.561) 6.313 ======================= Grid point 166 (51/54) ======================= q-point: ( 0.63 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.898 ( -0.000 0.000 -3.158) 3.158 0.898 ( -0.000 0.000 -3.158) 3.158 1.410 ( 0.000 -0.000 9.980) 9.980 1.422 ( 0.000 -0.000 7.938) 7.938 1.422 ( 0.000 -0.000 7.938) 7.938 1.471 ( 0.000 -0.000 11.251) 11.251 1.495 ( 0.000 -0.000 0.840) 0.840 1.654 ( 0.000 -0.000 2.031) 2.031 1.654 ( 0.000 -0.000 2.031) 2.031 1.823 ( -0.000 0.000 -0.056) 0.056 1.874 ( -0.000 0.000 -1.456) 1.456 1.976 ( -0.000 0.000 -2.136) 2.136 2.114 ( 0.000 -0.000 2.165) 2.165 2.222 ( -0.000 0.000 -1.820) 1.820 2.222 ( -0.000 0.000 -1.820) 1.820 2.442 ( 0.000 -0.000 0.989) 0.989 2.442 ( 0.000 -0.000 0.989) 0.989 2.478 ( 0.000 -0.000 0.076) 0.076 2.528 ( 0.000 -0.000 1.681) 1.681 2.535 ( -0.000 0.000 -2.756) 2.756 3.377 ( -0.000 0.000 -0.121) 0.121 3.673 ( -0.000 0.000 -0.430) 0.430 4.071 ( 0.000 -0.000 0.713) 0.713 4.071 ( 0.000 -0.000 0.713) 0.713 4.584 ( 0.000 -0.000 26.784) 26.784 6.125 ( 0.000 -0.000 17.456) 17.456 6.125 ( 0.000 -0.000 17.456) 17.456 7.249 ( 0.000 -0.000 15.190) 15.190 13.346 ( -0.000 0.000 -1.460) 1.460 13.346 ( -0.000 0.000 -1.460) 1.460 13.532 ( 0.000 -0.000 1.327) 1.327 13.934 ( 0.000 -0.000 0.462) 0.462 14.192 ( 0.000 -0.000 0.407) 0.407 15.238 ( -0.000 0.000 -2.963) 2.963 15.238 ( -0.000 0.000 -2.963) 2.963 15.538 ( -0.000 0.000 -6.814) 6.814 ======================= Grid point 183 (52/54) ======================= q-point: ( 0.40 -0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 81 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.814 ( 0.000 12.416 0.000) 12.416 0.911 ( 0.000 7.795 0.000) 7.795 1.064 ( 0.000 0.938 0.000) 0.938 1.066 ( -0.000 -7.448 -0.000) 7.448 1.092 ( 0.000 1.209 0.000) 1.209 1.340 ( -0.000 -13.418 -0.000) 13.418 1.375 ( 0.000 9.360 0.000) 9.360 1.531 ( 0.000 1.439 0.000) 1.439 1.619 ( 0.000 2.239 0.000) 2.239 1.876 ( -0.000 -0.505 -0.000) 0.505 2.011 ( 0.000 6.028 0.000) 6.028 2.061 ( -0.000 -0.637 -0.000) 0.637 2.084 ( -0.000 -12.974 -0.000) 12.974 2.263 ( 0.000 1.249 0.000) 1.249 2.321 ( -0.000 -2.282 -0.000) 2.282 2.377 ( 0.000 1.136 0.000) 1.136 2.384 ( 0.000 0.421 0.000) 0.421 2.459 ( 0.000 2.253 0.000) 2.253 2.496 ( -0.000 -1.260 -0.000) 1.260 2.603 ( 0.000 0.861 0.000) 0.861 3.448 ( -0.000 -2.545 -0.000) 2.545 3.682 ( 0.000 0.014 0.000) 0.014 3.812 ( -0.000 -1.191 -0.000) 1.191 4.039 ( 0.000 1.397 0.000) 1.397 4.070 ( -0.000 -1.470 -0.000) 1.470 5.646 ( 0.000 1.441 0.000) 1.441 5.660 ( 0.000 0.175 0.000) 0.175 6.880 ( -0.000 -0.198 -0.000) 0.198 13.174 ( 0.000 11.616 0.000) 11.616 13.376 ( 0.000 0.623 0.000) 0.623 13.653 ( -0.000 -6.342 -0.000) 6.342 14.000 ( -0.000 -7.611 -0.000) 7.611 14.177 ( 0.000 0.560 0.000) 0.560 15.240 ( 0.000 6.501 0.000) 6.501 15.261 ( 0.000 4.326 0.000) 4.326 15.750 ( -0.000 -4.971 -0.000) 4.971 ======================= Grid point 199 (53/54) ======================= q-point: ( 0.56 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.948 ( -0.000 0.000 -1.921) 1.921 0.948 ( -0.000 0.000 -1.921) 1.921 1.185 ( 0.000 -0.000 10.832) 10.832 1.214 ( 0.000 -0.000 10.873) 10.873 1.214 ( 0.000 -0.000 10.873) 10.873 1.239 ( 0.000 -0.000 10.228) 10.228 1.484 ( 0.000 -0.000 0.313) 0.313 1.640 ( -0.000 0.000 -0.076) 0.076 1.640 ( -0.000 0.000 -0.076) 0.076 1.811 ( 0.000 -0.000 0.653) 0.653 1.907 ( -0.000 0.000 -1.290) 1.290 2.027 ( -0.000 0.000 -2.436) 2.436 2.072 ( 0.000 -0.000 1.426) 1.426 2.265 ( -0.000 0.000 -2.339) 2.339 2.265 ( -0.000 0.000 -2.339) 2.339 2.415 ( 0.000 -0.000 1.683) 1.683 2.415 ( 0.000 -0.000 1.683) 1.683 2.478 ( -0.000 0.000 -0.076) 0.076 2.498 ( 0.000 -0.000 1.143) 1.143 2.590 ( -0.000 0.000 -2.072) 2.072 3.390 ( -0.000 0.000 -1.334) 1.334 3.680 ( -0.000 0.000 -0.246) 0.246 4.055 ( 0.000 -0.000 22.303) 22.303 4.059 ( 0.000 -0.000 0.424) 0.424 4.059 ( 0.000 -0.000 0.424) 0.424 5.800 ( 0.000 -0.000 12.737) 12.737 5.800 ( 0.000 -0.000 12.737) 12.737 6.983 ( 0.000 -0.000 9.901) 9.901 13.370 ( -0.000 0.000 -0.836) 0.836 13.370 ( -0.000 0.000 -0.836) 0.836 13.509 ( 0.000 -0.000 0.847) 0.847 13.926 ( 0.000 -0.000 0.334) 0.334 14.187 ( 0.000 -0.000 0.123) 0.123 15.288 ( -0.000 0.000 -1.838) 1.838 15.288 ( -0.000 0.000 -1.838) 1.838 15.653 ( -0.000 0.000 -4.137) 4.137 ======================= Grid point 232 (54/54) ======================= q-point: (-0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.977 ( 0.000 0.000 -0.000) 0.000 0.977 ( 0.000 -0.000 0.000) 0.000 1.053 ( 0.000 -0.000 0.000) 0.000 1.074 ( 0.000 -0.000 0.000) 0.000 1.074 ( 0.000 0.000 0.000) 0.000 1.121 ( 0.000 -0.000 -0.000) 0.000 1.481 ( 0.000 0.000 0.000) 0.000 1.642 ( 0.000 -0.000 0.000) 0.000 1.642 ( 0.000 0.000 0.000) 0.000 1.804 ( 0.000 0.000 0.000) 0.000 1.920 ( 0.000 0.000 0.000) 0.000 2.056 ( 0.000 -0.000 0.000) 0.000 2.058 ( 0.000 0.000 0.000) 0.000 2.298 ( 0.000 0.000 0.000) 0.000 2.298 ( 0.000 -0.000 0.000) 0.000 2.389 ( 0.000 0.000 0.000) 0.000 2.389 ( 0.000 -0.000 0.000) 0.000 2.483 ( 0.000 0.000 -0.000) 0.000 2.483 ( 0.000 0.000 0.000) 0.000 2.611 ( 0.000 0.000 0.000) 0.000 3.417 ( 0.000 -0.000 -0.000) 0.000 3.683 ( 0.000 0.000 -0.000) 0.000 3.798 ( 0.000 0.000 0.000) 0.000 4.055 ( 0.000 0.000 0.000) 0.000 4.055 ( 0.000 -0.000 0.000) 0.000 5.662 ( -0.000 -0.000 0.000) 0.000 5.662 ( -0.000 -0.000 0.000) 0.000 6.878 ( 0.000 -0.000 0.000) 0.000 13.379 ( 0.000 0.000 0.000) 0.000 13.379 ( 0.000 -0.000 0.000) 0.000 13.500 ( 0.000 0.000 0.000) 0.000 13.922 ( 0.000 0.000 0.000) 0.000 14.186 ( 0.000 -0.000 0.000) 0.000 15.308 ( 0.000 0.000 0.000) 0.000 15.308 ( 0.000 -0.000 0.000) 0.000 15.697 ( 0.000 -0.000 0.000) 0.000 =================== 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 3/14400 10.0 28.581 28.581 36.475 0.000 0.000 0.000 3/14400 20.0 8.760 8.760 14.935 0.000 0.000 0.000 3/14400 30.0 4.880 4.880 9.032 0.000 0.000 0.000 3/14400 40.0 3.396 3.396 6.425 0.000 0.000 0.000 3/14400 50.0 2.613 2.613 4.995 0.000 0.000 0.000 3/14400 60.0 2.127 2.127 4.103 0.000 0.000 0.000 3/14400 70.0 1.797 1.797 3.496 0.000 0.000 0.000 3/14400 80.0 1.557 1.557 3.053 0.000 0.000 0.000 3/14400 90.0 1.376 1.376 2.715 0.000 0.000 0.000 3/14400 100.0 1.234 1.234 2.448 0.000 0.000 0.000 3/14400 110.0 1.119 1.119 2.230 0.000 0.000 0.000 3/14400 120.0 1.025 1.025 2.048 0.000 0.000 0.000 3/14400 130.0 0.946 0.946 1.895 0.000 0.000 0.000 3/14400 140.0 0.879 0.879 1.763 0.000 0.000 0.000 3/14400 150.0 0.821 0.821 1.648 0.000 0.000 0.000 3/14400 160.0 0.771 0.771 1.548 0.000 0.000 0.000 3/14400 170.0 0.726 0.726 1.459 0.000 0.000 0.000 3/14400 180.0 0.687 0.687 1.380 0.000 0.000 0.000 3/14400 190.0 0.652 0.652 1.309 0.000 0.000 0.000 3/14400 200.0 0.620 0.620 1.245 0.000 0.000 0.000 3/14400 210.0 0.591 0.591 1.187 0.000 0.000 0.000 3/14400 220.0 0.565 0.565 1.134 0.000 0.000 0.000 3/14400 230.0 0.541 0.541 1.086 0.000 0.000 0.000 3/14400 240.0 0.520 0.520 1.041 0.000 0.000 0.000 3/14400 250.0 0.499 0.499 1.001 0.000 0.000 0.000 3/14400 260.0 0.481 0.481 0.963 0.000 0.000 0.000 3/14400 270.0 0.463 0.463 0.928 0.000 0.000 0.000 3/14400 280.0 0.447 0.447 0.895 0.000 0.000 0.000 3/14400 290.0 0.432 0.432 0.865 0.000 0.000 0.000 3/14400 300.0 0.418 0.418 0.836 0.000 0.000 0.000 3/14400 310.0 0.405 0.405 0.810 0.000 0.000 0.000 3/14400 320.0 0.393 0.393 0.785 0.000 0.000 0.000 3/14400 330.0 0.381 0.381 0.761 0.000 0.000 0.000 3/14400 340.0 0.370 0.370 0.739 0.000 0.000 0.000 3/14400 350.0 0.360 0.360 0.718 0.000 0.000 0.000 3/14400 360.0 0.350 0.350 0.698 0.000 0.000 0.000 3/14400 370.0 0.341 0.341 0.680 0.000 0.000 0.000 3/14400 380.0 0.332 0.332 0.662 0.000 0.000 0.000 3/14400 390.0 0.324 0.324 0.645 0.000 0.000 0.000 3/14400 400.0 0.316 0.316 0.629 0.000 0.000 0.000 3/14400 410.0 0.308 0.308 0.614 0.000 0.000 0.000 3/14400 420.0 0.301 0.301 0.600 0.000 0.000 0.000 3/14400 430.0 0.294 0.294 0.586 0.000 0.000 0.000 3/14400 440.0 0.288 0.288 0.572 0.000 0.000 0.000 3/14400 450.0 0.281 0.281 0.560 0.000 0.000 0.000 3/14400 460.0 0.275 0.275 0.548 0.000 0.000 0.000 3/14400 470.0 0.269 0.269 0.536 0.000 0.000 0.000 3/14400 480.0 0.264 0.264 0.525 0.000 0.000 0.000 3/14400 490.0 0.259 0.259 0.514 0.000 0.000 0.000 3/14400 500.0 0.254 0.254 0.504 0.000 0.000 0.000 3/14400 510.0 0.249 0.249 0.494 0.000 0.000 0.000 3/14400 520.0 0.244 0.244 0.485 0.000 0.000 0.000 3/14400 530.0 0.239 0.239 0.476 0.000 0.000 0.000 3/14400 540.0 0.235 0.235 0.467 0.000 0.000 0.000 3/14400 550.0 0.231 0.231 0.459 0.000 0.000 0.000 3/14400 560.0 0.227 0.227 0.451 0.000 0.000 0.000 3/14400 570.0 0.223 0.223 0.443 0.000 0.000 0.000 3/14400 580.0 0.219 0.219 0.435 0.000 0.000 0.000 3/14400 590.0 0.215 0.215 0.428 0.000 0.000 0.000 3/14400 600.0 0.212 0.212 0.421 0.000 0.000 0.000 3/14400 610.0 0.208 0.208 0.414 0.000 0.000 0.000 3/14400 620.0 0.205 0.205 0.407 0.000 0.000 0.000 3/14400 630.0 0.202 0.202 0.401 0.000 0.000 0.000 3/14400 640.0 0.199 0.199 0.394 0.000 0.000 0.000 3/14400 650.0 0.196 0.196 0.388 0.000 0.000 0.000 3/14400 660.0 0.193 0.193 0.383 0.000 0.000 0.000 3/14400 670.0 0.190 0.190 0.377 0.000 0.000 0.000 3/14400 680.0 0.187 0.187 0.371 0.000 0.000 0.000 3/14400 690.0 0.184 0.184 0.366 0.000 0.000 0.000 3/14400 700.0 0.182 0.182 0.361 0.000 0.000 0.000 3/14400 710.0 0.179 0.179 0.356 0.000 0.000 0.000 3/14400 720.0 0.177 0.177 0.351 0.000 0.000 0.000 3/14400 730.0 0.174 0.174 0.346 0.000 0.000 0.000 3/14400 740.0 0.172 0.172 0.341 0.000 0.000 0.000 3/14400 750.0 0.170 0.170 0.337 0.000 0.000 0.000 3/14400 760.0 0.168 0.168 0.332 0.000 0.000 0.000 3/14400 770.0 0.165 0.165 0.328 0.000 0.000 0.000 3/14400 780.0 0.163 0.163 0.324 0.000 0.000 0.000 3/14400 790.0 0.161 0.161 0.320 0.000 0.000 0.000 3/14400 800.0 0.159 0.159 0.316 0.000 0.000 0.000 3/14400 810.0 0.157 0.157 0.312 0.000 0.000 0.000 3/14400 820.0 0.155 0.155 0.308 0.000 0.000 0.000 3/14400 830.0 0.153 0.153 0.304 0.000 0.000 0.000 3/14400 840.0 0.152 0.152 0.301 0.000 0.000 0.000 3/14400 850.0 0.150 0.150 0.297 0.000 0.000 0.000 3/14400 860.0 0.148 0.148 0.294 0.000 0.000 0.000 3/14400 870.0 0.146 0.146 0.290 0.000 0.000 0.000 3/14400 880.0 0.145 0.145 0.287 0.000 0.000 0.000 3/14400 890.0 0.143 0.143 0.284 0.000 0.000 0.000 3/14400 900.0 0.142 0.142 0.281 0.000 0.000 0.000 3/14400 910.0 0.140 0.140 0.278 0.000 0.000 0.000 3/14400 920.0 0.139 0.139 0.275 0.000 0.000 0.000 3/14400 930.0 0.137 0.137 0.272 0.000 0.000 0.000 3/14400 940.0 0.136 0.136 0.269 0.000 0.000 0.000 3/14400 950.0 0.134 0.134 0.266 0.000 0.000 0.000 3/14400 960.0 0.133 0.133 0.263 0.000 0.000 0.000 3/14400 970.0 0.131 0.131 0.261 0.000 0.000 0.000 3/14400 980.0 0.130 0.130 0.258 0.000 0.000 0.000 3/14400 990.0 0.129 0.129 0.255 0.000 0.000 0.000 3/14400 1000.0 0.128 0.128 0.253 0.000 0.000 0.000 3/14400 Thermal conductivity related properties were written into "kappa-m1580.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:58:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|