----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:18:04]------------------------- 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: [3 3 1] 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: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.184582585000000 2.184582585000000 7.268538510000000 b 2.184582585000000 -2.184582585000000 7.268538510000000 c 2.184582585000000 2.184582585000000 -7.268538510000000 Atomic positions (fractional): *1 O 0.13612823037432 0.13612823037432 0.00000000000000 15.999 2 O 0.86387176962568 0.86387176962568 0.00000000000000 15.999 *3 Cs 0.33451775583752 0.33451775583752 0.00000000000000 132.905 4 Cs 0.66548224416248 0.66548224416248 0.00000000000000 132.905 *5 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.369165170000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.369165170000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.537077020000000 Atomic positions (fractional): *1 O 0.00000000000000 0.00000000000000 0.13612823037432 15.999 > 1 2 O 0.50000000000000 0.50000000000000 0.36387176962568 15.999 > 2 3 O 0.50000000000000 0.50000000000000 0.63612823037432 15.999 > 1 4 O 0.00000000000000 0.00000000000000 0.86387176962568 15.999 > 2 *5 Cs 0.00000000000000 0.00000000000000 0.33451775583752 132.905 > 3 6 Cs 0.50000000000000 0.50000000000000 0.16548224416248 132.905 > 4 7 Cs 0.50000000000000 0.50000000000000 0.83451775583752 132.905 > 3 8 Cs 0.00000000000000 0.00000000000000 0.66548224416248 132.905 > 4 *9 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 > 5 10 Hg 0.50000000000000 0.50000000000000 0.50000000000000 200.590 > 5 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.107495510000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.107495510000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.537077020000000 Atomic positions (fractional): *1 O 0.00000000000000 0.00000000000000 0.13612823037432 15.999 > 1 2 O 0.33333333333333 0.00000000000000 0.13612823037432 15.999 > 1 3 O 0.66666666666667 0.00000000000000 0.13612823037432 15.999 > 1 4 O 0.00000000000000 0.33333333333333 0.13612823037432 15.999 > 1 5 O 0.33333333333333 0.33333333333333 0.13612823037432 15.999 > 1 6 O 0.66666666666667 0.33333333333333 0.13612823037432 15.999 > 1 7 O 0.00000000000000 0.66666666666667 0.13612823037432 15.999 > 1 8 O 0.33333333333333 0.66666666666667 0.13612823037432 15.999 > 1 9 O 0.66666666666667 0.66666666666667 0.13612823037432 15.999 > 1 10 O 0.16666666666667 0.16666666666667 0.36387176962568 15.999 > 2 11 O 0.50000000000000 0.16666666666667 0.36387176962568 15.999 > 2 12 O 0.83333333333333 0.16666666666667 0.36387176962568 15.999 > 2 13 O 0.16666666666667 0.50000000000000 0.36387176962568 15.999 > 2 14 O 0.50000000000000 0.50000000000000 0.36387176962568 15.999 > 2 15 O 0.83333333333333 0.50000000000000 0.36387176962568 15.999 > 2 16 O 0.16666666666667 0.83333333333333 0.36387176962568 15.999 > 2 17 O 0.50000000000000 0.83333333333333 0.36387176962568 15.999 > 2 18 O 0.83333333333333 0.83333333333333 0.36387176962568 15.999 > 2 19 O 0.16666666666667 0.16666666666667 0.63612823037432 15.999 > 1 20 O 0.50000000000000 0.16666666666667 0.63612823037432 15.999 > 1 21 O 0.83333333333333 0.16666666666667 0.63612823037432 15.999 > 1 22 O 0.16666666666667 0.50000000000000 0.63612823037432 15.999 > 1 23 O 0.50000000000000 0.50000000000000 0.63612823037432 15.999 > 1 24 O 0.83333333333333 0.50000000000000 0.63612823037432 15.999 > 1 25 O 0.16666666666667 0.83333333333333 0.63612823037432 15.999 > 1 26 O 0.50000000000000 0.83333333333333 0.63612823037432 15.999 > 1 27 O 0.83333333333333 0.83333333333333 0.63612823037432 15.999 > 1 28 O 0.00000000000000 0.00000000000000 0.86387176962568 15.999 > 2 29 O 0.33333333333333 0.00000000000000 0.86387176962568 15.999 > 2 30 O 0.66666666666667 0.00000000000000 0.86387176962568 15.999 > 2 31 O 0.00000000000000 0.33333333333333 0.86387176962568 15.999 > 2 32 O 0.33333333333333 0.33333333333333 0.86387176962568 15.999 > 2 33 O 0.66666666666667 0.33333333333333 0.86387176962568 15.999 > 2 34 O 0.00000000000000 0.66666666666667 0.86387176962568 15.999 > 2 35 O 0.33333333333333 0.66666666666667 0.86387176962568 15.999 > 2 36 O 0.66666666666667 0.66666666666667 0.86387176962568 15.999 > 2 *37 Cs 0.00000000000000 0.00000000000000 0.33451775583752 132.905 > 3 38 Cs 0.33333333333333 0.00000000000000 0.33451775583752 132.905 > 3 39 Cs 0.66666666666667 0.00000000000000 0.33451775583752 132.905 > 3 40 Cs 0.00000000000000 0.33333333333333 0.33451775583752 132.905 > 3 41 Cs 0.33333333333333 0.33333333333333 0.33451775583752 132.905 > 3 42 Cs 0.66666666666667 0.33333333333333 0.33451775583752 132.905 > 3 43 Cs 0.00000000000000 0.66666666666667 0.33451775583752 132.905 > 3 44 Cs 0.33333333333333 0.66666666666667 0.33451775583752 132.905 > 3 45 Cs 0.66666666666667 0.66666666666667 0.33451775583752 132.905 > 3 46 Cs 0.16666666666667 0.16666666666667 0.16548224416248 132.905 > 4 47 Cs 0.50000000000000 0.16666666666667 0.16548224416248 132.905 > 4 48 Cs 0.83333333333333 0.16666666666667 0.16548224416248 132.905 > 4 49 Cs 0.16666666666667 0.50000000000000 0.16548224416248 132.905 > 4 50 Cs 0.50000000000000 0.50000000000000 0.16548224416248 132.905 > 4 51 Cs 0.83333333333333 0.50000000000000 0.16548224416248 132.905 > 4 52 Cs 0.16666666666667 0.83333333333333 0.16548224416248 132.905 > 4 53 Cs 0.50000000000000 0.83333333333333 0.16548224416248 132.905 > 4 54 Cs 0.83333333333333 0.83333333333333 0.16548224416248 132.905 > 4 55 Cs 0.16666666666667 0.16666666666667 0.83451775583752 132.905 > 3 56 Cs 0.50000000000000 0.16666666666667 0.83451775583752 132.905 > 3 57 Cs 0.83333333333333 0.16666666666667 0.83451775583752 132.905 > 3 58 Cs 0.16666666666667 0.50000000000000 0.83451775583752 132.905 > 3 59 Cs 0.50000000000000 0.50000000000000 0.83451775583752 132.905 > 3 60 Cs 0.83333333333333 0.50000000000000 0.83451775583752 132.905 > 3 61 Cs 0.16666666666667 0.83333333333333 0.83451775583752 132.905 > 3 62 Cs 0.50000000000000 0.83333333333333 0.83451775583752 132.905 > 3 63 Cs 0.83333333333333 0.83333333333333 0.83451775583752 132.905 > 3 64 Cs 0.00000000000000 0.00000000000000 0.66548224416248 132.905 > 4 65 Cs 0.33333333333333 0.00000000000000 0.66548224416248 132.905 > 4 66 Cs 0.66666666666667 0.00000000000000 0.66548224416248 132.905 > 4 67 Cs 0.00000000000000 0.33333333333333 0.66548224416248 132.905 > 4 68 Cs 0.33333333333333 0.33333333333333 0.66548224416248 132.905 > 4 69 Cs 0.66666666666667 0.33333333333333 0.66548224416248 132.905 > 4 70 Cs 0.00000000000000 0.66666666666667 0.66548224416248 132.905 > 4 71 Cs 0.33333333333333 0.66666666666667 0.66548224416248 132.905 > 4 72 Cs 0.66666666666667 0.66666666666667 0.66548224416248 132.905 > 4 *73 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 > 5 74 Hg 0.33333333333333 0.00000000000000 0.00000000000000 200.590 > 5 75 Hg 0.66666666666667 0.00000000000000 0.00000000000000 200.590 > 5 76 Hg 0.00000000000000 0.33333333333333 0.00000000000000 200.590 > 5 77 Hg 0.33333333333333 0.33333333333333 0.00000000000000 200.590 > 5 78 Hg 0.66666666666667 0.33333333333333 0.00000000000000 200.590 > 5 79 Hg 0.00000000000000 0.66666666666667 0.00000000000000 200.590 > 5 80 Hg 0.33333333333333 0.66666666666667 0.00000000000000 200.590 > 5 81 Hg 0.66666666666667 0.66666666666667 0.00000000000000 200.590 > 5 82 Hg 0.16666666666667 0.16666666666667 0.50000000000000 200.590 > 5 83 Hg 0.50000000000000 0.16666666666667 0.50000000000000 200.590 > 5 84 Hg 0.83333333333333 0.16666666666667 0.50000000000000 200.590 > 5 85 Hg 0.16666666666667 0.50000000000000 0.50000000000000 200.590 > 5 86 Hg 0.50000000000000 0.50000000000000 0.50000000000000 200.590 > 5 87 Hg 0.83333333333333 0.50000000000000 0.50000000000000 200.590 > 5 88 Hg 0.16666666666667 0.83333333333333 0.50000000000000 200.590 > 5 89 Hg 0.50000000000000 0.83333333333333 0.50000000000000 200.590 > 5 90 Hg 0.83333333333333 0.83333333333333 0.50000000000000 200.590 > 5 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.0543526 0.0000000 0.0000000 0.0000000 3.0543526 0.0000000 0.0000000 0.0000000 3.9755280 -------------------------- Born effective charges -------------------------- 1 O -1.3390176 0.0000000 0.0000000 0.0000000 -1.3390176 0.0000000 0.0000000 0.0000000 -2.7053087 2 O -1.3390176 0.0000000 0.0000000 0.0000000 -1.3390176 0.0000000 0.0000000 0.0000000 -2.7053087 3 Cs 1.3590322 0.0000000 0.0000000 0.0000000 1.3590322 0.0000000 0.0000000 0.0000000 1.3850699 4 Cs 1.3590322 0.0000000 0.0000000 0.0000000 1.3590322 0.0000000 0.0000000 0.0000000 1.3850699 5 Hg -0.0400292 0.0000000 0.0000000 0.0000000 -0.0400292 0.0000000 0.0000000 0.0000000 2.6404776 ---------------------------------------------------------------------------- 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: 270/270 Permutation basis: 2562/2562 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 192 Number of blocks in projector: 192 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 54 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 48 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 16 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (192, 186), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (16, 16), data: True |-- (48, 48), data: True |-- (54, 51), data: True |-- (72, 69), data: True ----- Solver_atoms: 1 -- 90 / 90 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 80 / 80 - Time: 0.071 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.075 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 270/270 Permutation basis: 2562/2562 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 192 Number of blocks in projector: 192 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 54 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 48 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 16 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (192, 186), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (16, 16), data: True |-- (48, 48), data: True |-- (54, 51), data: True |-- (72, 69), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:18:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:18:07]------------------------- 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): [3 3 1] 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 -2.184582585000000 2.184582585000000 7.268538510000000 b 2.184582585000000 -2.184582585000000 7.268538510000000 c 2.184582585000000 2.184582585000000 -7.268538510000000 Atomic positions (fractional): 1 O 0.13612823037432 0.13612823037432 0.00000000000000 15.999 2 O 0.86387176962568 0.86387176962568 0.00000000000000 15.999 3 Cs 0.33451775583752 0.33451775583752 0.00000000000000 132.905 4 Cs 0.66548224416248 0.66548224416248 0.00000000000000 132.905 5 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.107495510000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.107495510000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.537077020000000 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.13612823037432 15.999 > 1 2 O 0.33333333333333 0.00000000000000 0.13612823037432 15.999 > 1 3 O 0.66666666666667 0.00000000000000 0.13612823037432 15.999 > 1 4 O 0.00000000000000 0.33333333333333 0.13612823037432 15.999 > 1 5 O 0.33333333333333 0.33333333333333 0.13612823037432 15.999 > 1 6 O 0.66666666666667 0.33333333333333 0.13612823037432 15.999 > 1 7 O 0.00000000000000 0.66666666666667 0.13612823037432 15.999 > 1 8 O 0.33333333333333 0.66666666666667 0.13612823037432 15.999 > 1 9 O 0.66666666666667 0.66666666666667 0.13612823037432 15.999 > 1 10 O 0.16666666666667 0.16666666666667 0.36387176962568 15.999 > 10 11 O 0.50000000000000 0.16666666666667 0.36387176962568 15.999 > 10 12 O 0.83333333333333 0.16666666666667 0.36387176962568 15.999 > 10 13 O 0.16666666666667 0.50000000000000 0.36387176962568 15.999 > 10 14 O 0.50000000000000 0.50000000000000 0.36387176962568 15.999 > 10 15 O 0.83333333333333 0.50000000000000 0.36387176962568 15.999 > 10 16 O 0.16666666666667 0.83333333333333 0.36387176962568 15.999 > 10 17 O 0.50000000000000 0.83333333333333 0.36387176962568 15.999 > 10 18 O 0.83333333333333 0.83333333333333 0.36387176962568 15.999 > 10 19 O 0.16666666666667 0.16666666666667 0.63612823037432 15.999 > 1 20 O 0.50000000000000 0.16666666666667 0.63612823037432 15.999 > 1 21 O 0.83333333333333 0.16666666666667 0.63612823037432 15.999 > 1 22 O 0.16666666666667 0.50000000000000 0.63612823037432 15.999 > 1 23 O 0.50000000000000 0.50000000000000 0.63612823037432 15.999 > 1 24 O 0.83333333333333 0.50000000000000 0.63612823037432 15.999 > 1 25 O 0.16666666666667 0.83333333333333 0.63612823037432 15.999 > 1 26 O 0.50000000000000 0.83333333333333 0.63612823037432 15.999 > 1 27 O 0.83333333333333 0.83333333333333 0.63612823037432 15.999 > 1 28 O 0.00000000000000 0.00000000000000 0.86387176962568 15.999 > 10 29 O 0.33333333333333 0.00000000000000 0.86387176962568 15.999 > 10 30 O 0.66666666666667 0.00000000000000 0.86387176962568 15.999 > 10 31 O 0.00000000000000 0.33333333333333 0.86387176962568 15.999 > 10 32 O 0.33333333333333 0.33333333333333 0.86387176962568 15.999 > 10 33 O 0.66666666666667 0.33333333333333 0.86387176962568 15.999 > 10 34 O 0.00000000000000 0.66666666666667 0.86387176962568 15.999 > 10 35 O 0.33333333333333 0.66666666666667 0.86387176962568 15.999 > 10 36 O 0.66666666666667 0.66666666666667 0.86387176962568 15.999 > 10 37 Cs 0.00000000000000 0.00000000000000 0.33451775583752 132.905 > 37 38 Cs 0.33333333333333 0.00000000000000 0.33451775583752 132.905 > 37 39 Cs 0.66666666666667 0.00000000000000 0.33451775583752 132.905 > 37 40 Cs 0.00000000000000 0.33333333333333 0.33451775583752 132.905 > 37 41 Cs 0.33333333333333 0.33333333333333 0.33451775583752 132.905 > 37 42 Cs 0.66666666666667 0.33333333333333 0.33451775583752 132.905 > 37 43 Cs 0.00000000000000 0.66666666666667 0.33451775583752 132.905 > 37 44 Cs 0.33333333333333 0.66666666666667 0.33451775583752 132.905 > 37 45 Cs 0.66666666666667 0.66666666666667 0.33451775583752 132.905 > 37 46 Cs 0.16666666666667 0.16666666666667 0.16548224416248 132.905 > 46 47 Cs 0.50000000000000 0.16666666666667 0.16548224416248 132.905 > 46 48 Cs 0.83333333333333 0.16666666666667 0.16548224416248 132.905 > 46 49 Cs 0.16666666666667 0.50000000000000 0.16548224416248 132.905 > 46 50 Cs 0.50000000000000 0.50000000000000 0.16548224416248 132.905 > 46 51 Cs 0.83333333333333 0.50000000000000 0.16548224416248 132.905 > 46 52 Cs 0.16666666666667 0.83333333333333 0.16548224416248 132.905 > 46 53 Cs 0.50000000000000 0.83333333333333 0.16548224416248 132.905 > 46 54 Cs 0.83333333333333 0.83333333333333 0.16548224416248 132.905 > 46 55 Cs 0.16666666666667 0.16666666666667 0.83451775583752 132.905 > 37 56 Cs 0.50000000000000 0.16666666666667 0.83451775583752 132.905 > 37 57 Cs 0.83333333333333 0.16666666666667 0.83451775583752 132.905 > 37 58 Cs 0.16666666666667 0.50000000000000 0.83451775583752 132.905 > 37 59 Cs 0.50000000000000 0.50000000000000 0.83451775583752 132.905 > 37 60 Cs 0.83333333333333 0.50000000000000 0.83451775583752 132.905 > 37 61 Cs 0.16666666666667 0.83333333333333 0.83451775583752 132.905 > 37 62 Cs 0.50000000000000 0.83333333333333 0.83451775583752 132.905 > 37 63 Cs 0.83333333333333 0.83333333333333 0.83451775583752 132.905 > 37 64 Cs 0.00000000000000 0.00000000000000 0.66548224416248 132.905 > 46 65 Cs 0.33333333333333 0.00000000000000 0.66548224416248 132.905 > 46 66 Cs 0.66666666666667 0.00000000000000 0.66548224416248 132.905 > 46 67 Cs 0.00000000000000 0.33333333333333 0.66548224416248 132.905 > 46 68 Cs 0.33333333333333 0.33333333333333 0.66548224416248 132.905 > 46 69 Cs 0.66666666666667 0.33333333333333 0.66548224416248 132.905 > 46 70 Cs 0.00000000000000 0.66666666666667 0.66548224416248 132.905 > 46 71 Cs 0.33333333333333 0.66666666666667 0.66548224416248 132.905 > 46 72 Cs 0.66666666666667 0.66666666666667 0.66548224416248 132.905 > 46 73 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 > 73 74 Hg 0.33333333333333 0.00000000000000 0.00000000000000 200.590 > 73 75 Hg 0.66666666666667 0.00000000000000 0.00000000000000 200.590 > 73 76 Hg 0.00000000000000 0.33333333333333 0.00000000000000 200.590 > 73 77 Hg 0.33333333333333 0.33333333333333 0.00000000000000 200.590 > 73 78 Hg 0.66666666666667 0.33333333333333 0.00000000000000 200.590 > 73 79 Hg 0.00000000000000 0.66666666666667 0.00000000000000 200.590 > 73 80 Hg 0.33333333333333 0.66666666666667 0.00000000000000 200.590 > 73 81 Hg 0.66666666666667 0.66666666666667 0.00000000000000 200.590 > 73 82 Hg 0.16666666666667 0.16666666666667 0.50000000000000 200.590 > 73 83 Hg 0.50000000000000 0.16666666666667 0.50000000000000 200.590 > 73 84 Hg 0.83333333333333 0.16666666666667 0.50000000000000 200.590 > 73 85 Hg 0.16666666666667 0.50000000000000 0.50000000000000 200.590 > 73 86 Hg 0.50000000000000 0.50000000000000 0.50000000000000 200.590 > 73 87 Hg 0.83333333333333 0.50000000000000 0.50000000000000 200.590 > 73 88 Hg 0.16666666666667 0.83333333333333 0.50000000000000 200.590 > 73 89 Hg 0.50000000000000 0.83333333333333 0.50000000000000 200.590 > 73 90 Hg 0.83333333333333 0.83333333333333 0.50000000000000 200.590 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.0543526 0.0000000 0.0000000 0.0000000 3.0543526 0.0000000 0.0000000 0.0000000 3.9755280 -------------------------- Born effective charges -------------------------- 1 O -1.3390176 0.0000000 0.0000000 0.0000000 -1.3390176 0.0000000 0.0000000 0.0000000 -2.7053087 2 O -1.3390176 0.0000000 0.0000000 0.0000000 -1.3390176 0.0000000 0.0000000 0.0000000 -2.7053087 3 Cs 1.3590322 0.0000000 0.0000000 0.0000000 1.3590322 0.0000000 0.0000000 0.0000000 1.3850699 4 Cs 1.3590322 0.0000000 0.0000000 0.0000000 1.3590322 0.0000000 0.0000000 0.0000000 1.3850699 5 Hg -0.0400292 0.0000000 0.0000000 0.0000000 -0.0400292 0.0000000 0.0000000 0.0000000 2.6404776 ---------------------------------------------------------------------------- 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, 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[ 73, 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] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:18:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:18:11]------------------------- 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): [3 3 1] 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 -2.184582585000000 2.184582585000000 7.268538510000000 b 2.184582585000000 -2.184582585000000 7.268538510000000 c 2.184582585000000 2.184582585000000 -7.268538510000000 Atomic positions (fractional): 1 O 0.13612823037432 0.13612823037432 0.00000000000000 15.999 2 O 0.86387176962568 0.86387176962568 0.00000000000000 15.999 3 Cs 0.33451775583752 0.33451775583752 0.00000000000000 132.905 4 Cs 0.66548224416248 0.66548224416248 0.00000000000000 132.905 5 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.107495510000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.107495510000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.537077020000000 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.13612823037432 15.999 > 1 2 O 0.33333333333333 0.00000000000000 0.13612823037432 15.999 > 1 3 O 0.66666666666667 0.00000000000000 0.13612823037432 15.999 > 1 4 O 0.00000000000000 0.33333333333333 0.13612823037432 15.999 > 1 5 O 0.33333333333333 0.33333333333333 0.13612823037432 15.999 > 1 6 O 0.66666666666667 0.33333333333333 0.13612823037432 15.999 > 1 7 O 0.00000000000000 0.66666666666667 0.13612823037432 15.999 > 1 8 O 0.33333333333333 0.66666666666667 0.13612823037432 15.999 > 1 9 O 0.66666666666667 0.66666666666667 0.13612823037432 15.999 > 1 10 O 0.16666666666667 0.16666666666667 0.36387176962568 15.999 > 10 11 O 0.50000000000000 0.16666666666667 0.36387176962568 15.999 > 10 12 O 0.83333333333333 0.16666666666667 0.36387176962568 15.999 > 10 13 O 0.16666666666667 0.50000000000000 0.36387176962568 15.999 > 10 14 O 0.50000000000000 0.50000000000000 0.36387176962568 15.999 > 10 15 O 0.83333333333333 0.50000000000000 0.36387176962568 15.999 > 10 16 O 0.16666666666667 0.83333333333333 0.36387176962568 15.999 > 10 17 O 0.50000000000000 0.83333333333333 0.36387176962568 15.999 > 10 18 O 0.83333333333333 0.83333333333333 0.36387176962568 15.999 > 10 19 O 0.16666666666667 0.16666666666667 0.63612823037432 15.999 > 1 20 O 0.50000000000000 0.16666666666667 0.63612823037432 15.999 > 1 21 O 0.83333333333333 0.16666666666667 0.63612823037432 15.999 > 1 22 O 0.16666666666667 0.50000000000000 0.63612823037432 15.999 > 1 23 O 0.50000000000000 0.50000000000000 0.63612823037432 15.999 > 1 24 O 0.83333333333333 0.50000000000000 0.63612823037432 15.999 > 1 25 O 0.16666666666667 0.83333333333333 0.63612823037432 15.999 > 1 26 O 0.50000000000000 0.83333333333333 0.63612823037432 15.999 > 1 27 O 0.83333333333333 0.83333333333333 0.63612823037432 15.999 > 1 28 O 0.00000000000000 0.00000000000000 0.86387176962568 15.999 > 10 29 O 0.33333333333333 0.00000000000000 0.86387176962568 15.999 > 10 30 O 0.66666666666667 0.00000000000000 0.86387176962568 15.999 > 10 31 O 0.00000000000000 0.33333333333333 0.86387176962568 15.999 > 10 32 O 0.33333333333333 0.33333333333333 0.86387176962568 15.999 > 10 33 O 0.66666666666667 0.33333333333333 0.86387176962568 15.999 > 10 34 O 0.00000000000000 0.66666666666667 0.86387176962568 15.999 > 10 35 O 0.33333333333333 0.66666666666667 0.86387176962568 15.999 > 10 36 O 0.66666666666667 0.66666666666667 0.86387176962568 15.999 > 10 37 Cs 0.00000000000000 0.00000000000000 0.33451775583752 132.905 > 37 38 Cs 0.33333333333333 0.00000000000000 0.33451775583752 132.905 > 37 39 Cs 0.66666666666667 0.00000000000000 0.33451775583752 132.905 > 37 40 Cs 0.00000000000000 0.33333333333333 0.33451775583752 132.905 > 37 41 Cs 0.33333333333333 0.33333333333333 0.33451775583752 132.905 > 37 42 Cs 0.66666666666667 0.33333333333333 0.33451775583752 132.905 > 37 43 Cs 0.00000000000000 0.66666666666667 0.33451775583752 132.905 > 37 44 Cs 0.33333333333333 0.66666666666667 0.33451775583752 132.905 > 37 45 Cs 0.66666666666667 0.66666666666667 0.33451775583752 132.905 > 37 46 Cs 0.16666666666667 0.16666666666667 0.16548224416248 132.905 > 46 47 Cs 0.50000000000000 0.16666666666667 0.16548224416248 132.905 > 46 48 Cs 0.83333333333333 0.16666666666667 0.16548224416248 132.905 > 46 49 Cs 0.16666666666667 0.50000000000000 0.16548224416248 132.905 > 46 50 Cs 0.50000000000000 0.50000000000000 0.16548224416248 132.905 > 46 51 Cs 0.83333333333333 0.50000000000000 0.16548224416248 132.905 > 46 52 Cs 0.16666666666667 0.83333333333333 0.16548224416248 132.905 > 46 53 Cs 0.50000000000000 0.83333333333333 0.16548224416248 132.905 > 46 54 Cs 0.83333333333333 0.83333333333333 0.16548224416248 132.905 > 46 55 Cs 0.16666666666667 0.16666666666667 0.83451775583752 132.905 > 37 56 Cs 0.50000000000000 0.16666666666667 0.83451775583752 132.905 > 37 57 Cs 0.83333333333333 0.16666666666667 0.83451775583752 132.905 > 37 58 Cs 0.16666666666667 0.50000000000000 0.83451775583752 132.905 > 37 59 Cs 0.50000000000000 0.50000000000000 0.83451775583752 132.905 > 37 60 Cs 0.83333333333333 0.50000000000000 0.83451775583752 132.905 > 37 61 Cs 0.16666666666667 0.83333333333333 0.83451775583752 132.905 > 37 62 Cs 0.50000000000000 0.83333333333333 0.83451775583752 132.905 > 37 63 Cs 0.83333333333333 0.83333333333333 0.83451775583752 132.905 > 37 64 Cs 0.00000000000000 0.00000000000000 0.66548224416248 132.905 > 46 65 Cs 0.33333333333333 0.00000000000000 0.66548224416248 132.905 > 46 66 Cs 0.66666666666667 0.00000000000000 0.66548224416248 132.905 > 46 67 Cs 0.00000000000000 0.33333333333333 0.66548224416248 132.905 > 46 68 Cs 0.33333333333333 0.33333333333333 0.66548224416248 132.905 > 46 69 Cs 0.66666666666667 0.33333333333333 0.66548224416248 132.905 > 46 70 Cs 0.00000000000000 0.66666666666667 0.66548224416248 132.905 > 46 71 Cs 0.33333333333333 0.66666666666667 0.66548224416248 132.905 > 46 72 Cs 0.66666666666667 0.66666666666667 0.66548224416248 132.905 > 46 73 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 > 73 74 Hg 0.33333333333333 0.00000000000000 0.00000000000000 200.590 > 73 75 Hg 0.66666666666667 0.00000000000000 0.00000000000000 200.590 > 73 76 Hg 0.00000000000000 0.33333333333333 0.00000000000000 200.590 > 73 77 Hg 0.33333333333333 0.33333333333333 0.00000000000000 200.590 > 73 78 Hg 0.66666666666667 0.33333333333333 0.00000000000000 200.590 > 73 79 Hg 0.00000000000000 0.66666666666667 0.00000000000000 200.590 > 73 80 Hg 0.33333333333333 0.66666666666667 0.00000000000000 200.590 > 73 81 Hg 0.66666666666667 0.66666666666667 0.00000000000000 200.590 > 73 82 Hg 0.16666666666667 0.16666666666667 0.50000000000000 200.590 > 73 83 Hg 0.50000000000000 0.16666666666667 0.50000000000000 200.590 > 73 84 Hg 0.83333333333333 0.16666666666667 0.50000000000000 200.590 > 73 85 Hg 0.16666666666667 0.50000000000000 0.50000000000000 200.590 > 73 86 Hg 0.50000000000000 0.50000000000000 0.50000000000000 200.590 > 73 87 Hg 0.83333333333333 0.50000000000000 0.50000000000000 200.590 > 73 88 Hg 0.16666666666667 0.83333333333333 0.50000000000000 200.590 > 73 89 Hg 0.50000000000000 0.83333333333333 0.50000000000000 200.590 > 73 90 Hg 0.83333333333333 0.83333333333333 0.50000000000000 200.590 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.0543526 0.0000000 0.0000000 0.0000000 3.0543526 0.0000000 0.0000000 0.0000000 3.9755280 -------------------------- Born effective charges -------------------------- 1 O -1.3390176 0.0000000 0.0000000 0.0000000 -1.3390176 0.0000000 0.0000000 0.0000000 -2.7053087 2 O -1.3390176 0.0000000 0.0000000 0.0000000 -1.3390176 0.0000000 0.0000000 0.0000000 -2.7053087 3 Cs 1.3590322 0.0000000 0.0000000 0.0000000 1.3590322 0.0000000 0.0000000 0.0000000 1.3850699 4 Cs 1.3590322 0.0000000 0.0000000 0.0000000 1.3590322 0.0000000 0.0000000 0.0000000 1.3850699 5 Hg -0.0400292 0.0000000 0.0000000 0.0000000 -0.0400292 0.0000000 0.0000000 0.0000000 2.6404776 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 11 66 ] Grid generation matrix: [ 0 11 11 ] [ 11 0 11 ] [ 3 3 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: 0.80, Number of G-points: 295, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/84) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 1.355 ( 0.000 0.000 0.000) 0.000 1.355 ( 0.000 0.000 0.000) 0.000 1.729 ( 0.000 0.000 0.000) 0.000 1.729 ( 0.000 0.000 0.000) 0.000 2.254 ( 0.000 0.000 0.000) 0.000 2.508 ( 0.000 0.000 0.000) 0.000 2.958 ( 0.000 0.000 0.000) 0.000 2.958 ( 0.000 0.000 0.000) 0.000 5.826 ( 0.000 0.000 0.000) 0.000 5.826 ( 0.000 0.000 0.000) 0.000 18.109 ( 0.000 0.000 0.000) 0.000 18.248 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/84) ======================= q-point: ( 0.00 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.273 ( 6.483 6.483 0.000) 9.168 0.322 ( 7.437 7.437 0.000) 10.518 0.720 ( 16.045 16.045 0.000) 22.690 1.467 ( 4.991 4.991 0.000) 7.059 1.545 ( 3.608 3.608 0.000) 5.103 1.749 ( 0.848 0.848 0.000) 1.200 2.108 ( -4.265 -4.265 0.000) 6.032 2.376 ( 1.746 1.746 0.000) 2.469 2.458 ( -0.283 -0.283 0.000) 0.400 3.027 ( 3.184 3.184 0.000) 4.503 3.473 ( 21.157 21.157 0.000) 29.921 5.872 ( 2.012 2.012 0.000) 2.845 7.620 ( -0.361 -0.361 0.000) 0.511 18.077 ( -1.387 -1.387 0.000) 1.962 18.223 ( -1.134 -1.134 0.000) 1.604 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.00 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.529 ( 5.645 5.645 0.000) 7.983 0.606 ( 6.124 6.124 0.000) 8.660 1.285 ( 10.398 10.398 0.000) 14.705 1.541 ( -2.294 -2.294 0.000) 3.245 1.721 ( 6.608 6.608 0.000) 9.346 1.787 ( 0.878 0.878 0.000) 1.241 1.933 ( -3.655 -3.655 0.000) 5.169 2.414 ( 0.068 0.068 0.000) 0.096 2.473 ( 0.148 0.148 0.000) 0.209 3.200 ( 4.701 4.701 0.000) 6.648 4.361 ( 17.455 17.455 0.000) 24.686 5.970 ( 2.394 2.394 0.000) 3.386 7.521 ( -5.179 -5.179 0.000) 7.325 18.013 ( -1.517 -1.517 0.000) 2.145 18.170 ( -1.122 -1.122 0.000) 1.587 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.00 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.727 ( 3.710 3.710 0.000) 5.246 0.830 ( 4.729 4.729 0.000) 6.688 1.459 ( -0.929 -0.929 0.000) 1.314 1.498 ( -0.584 -0.584 0.000) 0.826 1.820 ( 0.752 0.752 0.000) 1.063 1.885 ( 1.743 1.743 0.000) 2.465 1.978 ( 5.477 5.477 0.000) 7.746 2.388 ( -1.082 -1.082 0.000) 1.530 2.438 ( -1.901 -1.901 0.000) 2.688 3.372 ( 2.985 2.985 0.000) 4.222 4.719 ( -1.197 -1.197 0.000) 1.693 6.056 ( 1.684 1.684 0.000) 2.382 7.153 ( -12.377 -12.377 0.000) 17.504 17.956 ( -1.284 -1.284 0.000) 1.816 18.156 ( 0.670 0.670 0.000) 0.948 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.00 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.836 ( 1.621 1.621 0.000) 2.292 1.012 ( 4.212 4.212 0.000) 5.957 1.364 ( -4.777 -4.777 0.000) 6.755 1.486 ( 2.027 2.027 0.000) 2.866 1.853 ( 0.783 0.783 0.000) 1.107 1.946 ( 0.282 0.282 0.000) 0.398 2.166 ( 3.460 3.460 0.000) 4.893 2.323 ( -3.379 -3.379 0.000) 4.778 2.352 ( -0.359 -0.359 0.000) 0.507 3.427 ( -0.209 -0.209 0.000) 0.296 4.307 ( -16.583 -16.583 0.000) 23.452 6.111 ( 0.985 0.985 0.000) 1.394 6.560 ( -14.660 -14.660 0.000) 20.733 17.901 ( -1.341 -1.341 0.000) 1.896 18.223 ( 2.244 2.244 0.000) 3.173 ======================= Grid point 5 (6/84) ======================= q-point: ( 0.00 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.874 ( 0.366 0.366 0.000) 0.517 1.157 ( -3.883 -3.883 0.000) 5.491 1.180 ( 3.159 3.159 0.000) 4.468 1.580 ( 1.738 1.738 0.000) 2.458 1.879 ( 0.388 0.388 0.000) 0.549 1.933 ( -0.377 -0.377 0.000) 0.534 2.189 ( -2.386 -2.386 0.000) 3.374 2.263 ( 1.188 1.188 0.000) 1.680 2.353 ( 0.149 0.149 0.000) 0.211 3.392 ( -0.829 -0.829 0.000) 1.173 3.622 ( -11.785 -11.785 0.000) 16.667 6.080 ( -6.728 -6.728 0.000) 9.515 6.139 ( 0.355 0.355 0.000) 0.502 17.855 ( -0.686 -0.686 0.000) 0.970 18.305 ( 1.260 1.260 0.000) 1.782 ======================= Grid point 11 (7/84) ======================= q-point: ( 0.35 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.920 ( -0.000 6.706 1.541) 6.881 1.170 ( -0.000 10.253 1.580) 10.374 1.480 ( 0.000 0.436 -3.669) 3.695 1.550 ( -0.000 5.224 9.382) 10.738 1.644 ( -0.000 -4.692 2.169) 5.169 1.716 ( 0.000 -1.411 -2.302) 2.700 1.738 ( 0.000 -1.135 -2.311) 2.574 2.477 ( 0.000 3.167 -5.233) 6.117 2.614 ( -0.000 0.375 0.785) 0.869 3.479 ( -0.000 7.209 0.299) 7.215 5.406 ( -0.000 25.483 5.718) 26.116 6.145 ( 0.000 3.938 -0.070) 3.939 7.499 ( 0.000 3.567 -9.694) 10.329 17.982 ( -0.000 1.729 0.128) 1.733 18.306 ( -0.000 -6.744 10.562) 12.532 ======================= Grid point 12 (8/84) ======================= q-point: ( 0.35 -0.02 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.015 ( -1.869 4.216 -3.304) 5.673 1.351 ( -1.837 7.682 1.282) 8.002 1.459 ( -1.585 -1.667 1.143) 2.568 1.522 ( 1.261 -2.328 -0.909) 2.799 1.603 ( 0.783 -0.984 6.165) 6.292 1.748 ( 4.514 -3.024 0.678) 5.475 1.787 ( 3.529 2.017 -1.597) 4.367 2.496 ( -2.091 0.403 -3.549) 4.139 2.596 ( -1.991 -0.070 1.082) 2.268 3.581 ( -0.563 2.659 0.087) 2.719 5.640 ( -14.041 9.213 2.215) 16.939 6.199 ( -0.394 1.499 0.018) 1.550 7.416 ( -10.392 -1.282 -3.165) 10.939 18.004 ( -1.285 1.186 -0.163) 1.756 18.232 ( 0.414 -0.174 3.358) 3.388 ======================= Grid point 13 (9/84) ======================= q-point: (-0.65 -0.02 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( -1.350 0.937 -7.746) 7.918 1.327 ( -4.341 -0.638 -2.093) 4.862 1.474 ( 0.365 0.821 -0.068) 0.901 1.516 ( 2.442 -1.977 2.420) 3.966 1.636 ( -1.044 3.360 10.557) 11.128 1.763 ( 4.193 -3.446 -3.924) 6.697 1.934 ( 7.064 1.383 -0.718) 7.234 2.415 ( -2.712 -2.683 -1.224) 4.007 2.528 ( -3.530 -0.970 1.922) 4.135 3.559 ( -1.576 -2.305 0.054) 2.792 5.259 ( -26.038 -1.588 -1.187) 26.113 6.184 ( -1.269 -1.480 -0.042) 1.950 7.075 ( -16.511 -1.748 1.129) 16.641 17.973 ( -2.332 -0.143 -0.533) 2.397 18.305 ( 0.314 5.223 -1.917) 5.573 ======================= Grid point 14 (10/84) ======================= q-point: (-0.65 -0.02 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.023 ( 1.044 -1.214 -8.827) 8.971 1.218 ( -3.771 0.203 -7.562) 8.453 1.464 ( -0.603 -0.043 -2.462) 2.535 1.538 ( 2.952 -2.573 7.986) 8.894 1.669 ( -1.954 2.865 5.837) 6.790 1.782 ( 4.091 -3.457 -2.727) 6.011 2.127 ( 6.536 2.873 0.103) 7.140 2.295 ( -1.981 -4.353 -0.238) 4.788 2.423 ( -3.215 -1.049 2.903) 4.457 3.459 ( -0.683 -3.328 -0.305) 3.411 4.742 ( -21.541 5.632 -1.702) 22.330 6.101 ( -1.610 -2.103 0.102) 2.651 6.788 ( -12.096 4.766 2.359) 13.214 17.926 ( -1.850 0.405 -0.872) 2.085 18.407 ( -2.440 5.538 -4.601) 7.603 ======================= Grid point 19 (11/84) ======================= q-point: ( 0.35 -0.02 -0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.750 ( -7.804 -1.223 4.774) 9.229 0.935 ( -10.880 -0.507 7.359) 13.145 1.421 ( -9.092 4.691 8.284) 13.165 1.485 ( -2.081 2.753 -3.624) 5.005 1.637 ( 0.644 -3.407 -1.677) 3.852 1.768 ( 1.383 -0.049 -7.445) 7.573 1.855 ( 1.418 5.315 3.449) 6.493 2.387 ( -3.611 -1.156 -5.654) 6.807 2.588 ( 0.660 -2.250 1.412) 2.737 3.310 ( -8.647 0.727 0.458) 8.690 4.774 ( -29.652 0.899 7.148) 30.515 6.045 ( -5.018 -0.204 0.129) 5.024 7.336 ( -5.763 -3.585 -17.056) 18.356 17.951 ( -0.210 -0.785 0.392) 0.902 18.470 ( 10.426 -2.841 18.125) 21.102 ======================= Grid point 20 (12/84) ======================= q-point: ( 0.35 -0.02 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.614 ( -5.216 5.216 6.851) 10.067 0.802 ( -4.525 4.525 13.188) 14.658 1.377 ( -8.901 8.901 8.066) 14.950 1.535 ( -4.496 4.496 -9.840) 11.716 1.549 ( 1.299 -1.299 0.205) 1.849 1.780 ( 1.243 -1.243 -8.526) 8.705 1.937 ( -2.789 2.789 6.581) 7.672 2.324 ( -0.820 0.820 -5.745) 5.861 2.569 ( 2.884 -2.884 1.863) 4.484 3.213 ( -4.802 4.802 0.998) 6.864 4.444 ( -16.859 16.859 6.457) 24.702 5.976 ( -2.465 2.465 0.463) 3.517 7.222 ( -1.873 1.873 -20.898) 21.065 17.941 ( 1.104 -1.104 0.575) 1.663 18.561 ( 8.649 -8.649 21.800) 24.997 ======================= Grid point 22 (13/84) ======================= q-point: (-0.30 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.770 ( 0.000 -7.546 -5.978) 9.627 0.941 ( 0.000 -11.708 -2.814) 12.041 1.363 ( 0.000 -11.965 -12.300) 17.160 1.452 ( -0.000 -2.349 5.902) 6.353 1.724 ( -0.000 -1.207 3.924) 4.106 1.727 ( 0.000 3.250 -3.721) 4.941 1.794 ( -0.000 3.316 4.869) 5.891 2.399 ( -0.000 -4.149 5.762) 7.101 2.613 ( 0.000 0.793 -1.587) 1.774 3.303 ( -0.000 -9.190 -0.193) 9.192 4.762 ( 0.000 -35.349 -7.855) 36.212 6.047 ( -0.000 -5.216 0.085) 5.217 7.373 ( -0.000 -8.939 18.808) 20.824 17.960 ( 0.000 -0.056 -0.713) 0.715 18.502 ( 0.000 12.060 -19.508) 22.934 ======================= Grid point 23 (14/84) ======================= q-point: (-0.30 -0.03 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.567 ( -0.992 -9.747 -6.590) 11.808 0.729 ( 2.821 -8.430 -11.529) 14.558 1.184 ( 8.471 -12.587 -12.525) 19.674 1.429 ( 4.217 -3.646 7.791) 9.580 1.601 ( -2.735 -4.365 4.107) 6.587 1.800 ( 0.076 1.879 5.797) 6.095 1.871 ( 2.630 0.016 -3.547) 4.416 2.316 ( 0.057 -2.920 5.320) 6.069 2.634 ( -2.910 3.977 -2.821) 5.678 3.140 ( 2.164 -7.204 -0.389) 7.532 4.128 ( 12.235 -31.001 -7.376) 34.134 5.944 ( 0.655 -4.375 -0.186) 4.428 7.151 ( 4.264 -12.698 28.861) 31.818 17.973 ( -1.603 2.467 -1.857) 3.479 18.738 ( -7.620 15.767 -28.412) 33.375 ======================= Grid point 26 (15/84) ======================= q-point: (-0.30 -0.03 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.899 ( 6.545 -1.584 -1.165) 6.834 1.159 ( 10.302 -1.252 -4.197) 11.195 1.485 ( -0.340 -0.215 0.722) 0.827 1.552 ( 0.593 0.263 -3.152) 3.218 1.619 ( -0.022 0.037 -2.525) 2.525 1.748 ( 0.337 1.818 4.648) 5.002 1.813 ( -2.626 6.267 -1.337) 6.925 2.457 ( 2.937 -1.896 4.993) 6.095 2.591 ( 0.464 -2.140 -0.765) 2.320 3.478 ( 6.924 -0.147 -0.272) 6.931 5.315 ( 21.525 -8.577 -5.258) 23.760 6.141 ( 3.950 -0.461 -0.050) 3.977 7.411 ( 1.779 -8.220 8.808) 12.179 17.972 ( 1.581 -0.884 0.040) 1.811 18.299 ( -5.917 -0.656 -9.992) 11.631 ======================= Grid point 27 (16/84) ======================= q-point: (-0.30 -0.03 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.973 ( 4.020 -1.900 3.184) 5.469 1.284 ( 5.660 -4.510 -2.209) 7.567 1.433 ( 0.767 -0.763 -2.001) 2.274 1.565 ( -1.288 1.643 -3.754) 4.296 1.618 ( -1.646 1.385 -2.825) 3.551 1.815 ( -0.970 3.046 5.023) 5.954 1.924 ( -0.737 7.756 -0.763) 7.828 2.438 ( 0.534 -3.261 2.739) 4.292 2.537 ( 0.063 -3.571 -1.113) 3.741 3.559 ( 2.332 -1.529 -0.024) 2.788 5.224 ( 4.849 -25.300 -1.543) 25.807 6.183 ( 1.568 -1.198 -0.004) 1.973 7.117 ( -2.456 -17.614 2.194) 17.919 17.968 ( 0.688 -2.137 0.203) 2.254 18.246 ( 0.422 0.857 -2.836) 2.993 ======================= Grid point 28 (17/84) ======================= q-point: ( 0.70 -0.03 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.010 ( 2.379 -0.321 7.580) 7.951 1.216 ( 0.200 -5.952 2.085) 6.309 1.461 ( 1.845 -2.605 -1.541) 3.544 1.569 ( -0.805 2.663 -5.540) 6.199 1.627 ( -0.208 1.206 -4.974) 5.122 1.847 ( -2.473 3.311 6.487) 7.692 2.079 ( 1.369 6.390 -1.147) 6.635 2.362 ( -1.945 -2.200 0.628) 3.003 2.447 ( -0.849 -4.062 -1.711) 4.489 3.519 ( -1.846 -2.156 0.027) 2.838 4.642 ( 3.236 -32.040 0.625) 32.209 6.145 ( -1.721 -2.372 -0.173) 2.936 6.706 ( 2.330 -17.963 -0.322) 18.117 17.922 ( 0.079 -2.412 0.294) 2.431 18.313 ( 3.408 0.427 1.537) 3.763 ======================= Grid point 29 (18/84) ======================= q-point: ( 0.70 -0.03 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.043 ( -0.553 0.553 6.883) 6.927 1.130 ( 4.166 -4.166 6.099) 8.480 1.442 ( 2.143 -2.143 0.934) 3.171 1.597 ( -2.461 2.461 -7.344) 8.127 1.644 ( -0.057 0.057 -4.435) 4.435 1.850 ( -2.480 2.480 5.883) 6.849 2.218 ( 0.140 -0.140 -3.445) 3.450 2.273 ( -2.099 2.099 1.895) 3.522 2.380 ( 0.915 -0.915 -1.498) 1.980 3.456 ( -0.587 0.587 0.725) 1.102 4.301 ( 19.566 -19.566 -0.084) 27.671 6.075 ( 0.515 -0.515 -0.929) 1.181 6.548 ( 10.492 -10.492 0.072) 14.839 17.894 ( 1.192 -1.192 0.370) 1.726 18.359 ( 2.083 -2.083 2.980) 4.190 ======================= Grid point 33 (19/84) ======================= q-point: ( 0.05 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.233 ( 0.000 11.318 -0.000) 11.318 0.325 ( 0.000 15.295 -0.000) 15.295 0.451 ( 0.000 21.101 -0.000) 21.101 1.402 ( 0.000 3.993 -0.000) 3.993 1.507 ( 0.000 11.173 -0.000) 11.173 1.721 ( -0.000 -0.764 0.000) 0.764 2.161 ( -0.000 -5.491 0.000) 5.491 2.358 ( 0.000 3.783 -0.000) 3.783 2.467 ( -0.000 -1.879 0.000) 1.879 3.000 ( 0.000 4.013 -0.000) 4.013 3.233 ( 0.000 24.237 -0.000) 24.237 5.858 ( 0.000 2.906 -0.000) 2.906 7.620 ( 0.000 0.330 -0.000) 0.330 18.093 ( -0.000 -1.511 0.000) 1.511 18.235 ( -0.000 -1.238 0.000) 1.238 ======================= Grid point 34 (20/84) ======================= q-point: ( 0.05 -0.05 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.505 ( 3.394 9.663 -0.000) 10.242 0.522 ( -4.793 14.313 -0.000) 15.094 1.044 ( 12.015 14.609 -0.000) 18.916 1.532 ( 3.157 1.028 0.000) 3.320 1.665 ( -1.431 6.623 -0.000) 6.776 1.740 ( 3.115 -1.518 0.000) 3.465 2.006 ( -2.957 -5.241 0.000) 6.018 2.422 ( -0.648 2.442 -0.000) 2.526 2.472 ( 0.065 1.639 -0.000) 1.640 3.135 ( 1.594 7.029 -0.000) 7.208 4.032 ( 12.871 30.711 -0.000) 33.299 5.942 ( 0.423 4.385 -0.000) 4.405 7.603 ( -2.593 -1.159 -0.000) 2.841 18.042 ( -1.127 -1.779 0.000) 2.106 18.191 ( -0.789 -1.839 0.000) 2.002 ======================= Grid point 35 (21/84) ======================= q-point: ( 0.05 -0.05 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.716 ( -2.629 11.103 -0.000) 11.410 0.752 ( 2.785 7.790 -0.000) 8.273 1.453 ( 4.988 5.143 -0.000) 7.164 1.490 ( -1.940 -2.138 0.000) 2.887 1.771 ( 3.672 -1.986 0.000) 4.175 1.858 ( 5.471 5.315 0.000) 7.628 1.873 ( -0.752 -1.893 0.000) 2.037 2.428 ( -2.394 1.273 -0.000) 2.712 2.482 ( -2.146 0.841 -0.000) 2.305 3.324 ( 1.552 6.874 -0.000) 7.048 4.717 ( 1.188 16.069 -0.000) 16.113 6.038 ( 0.148 3.959 -0.000) 3.962 7.397 ( -10.536 -6.519 -0.000) 12.390 17.985 ( -1.446 -1.034 -0.000) 1.777 18.150 ( -0.031 -0.579 0.000) 0.580 ======================= Grid point 36 (22/84) ======================= q-point: ( 0.05 -0.05 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.857 ( -3.375 8.308 -0.000) 8.967 0.947 ( 2.018 6.419 -0.000) 6.729 1.447 ( -3.078 -3.791 0.000) 4.883 1.454 ( 0.845 0.395 0.000) 0.933 1.802 ( 3.324 -2.699 0.000) 4.282 1.926 ( 2.445 2.270 0.000) 3.337 2.056 ( 6.290 1.442 0.000) 6.454 2.387 ( -2.996 0.729 -0.000) 3.083 2.415 ( -4.685 -0.126 -0.000) 4.687 3.445 ( -1.195 3.869 -0.000) 4.049 4.672 ( -17.630 -2.954 -0.000) 17.876 6.106 ( -0.460 2.842 -0.000) 2.879 6.905 ( -17.684 -10.792 -0.000) 20.717 17.934 ( -1.806 -0.738 -0.000) 1.951 18.182 ( 1.666 1.910 -0.000) 2.535 ======================= Grid point 37 (23/84) ======================= q-point: ( 0.05 -0.05 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.924 ( -4.817 6.595 -0.000) 8.167 1.120 ( 2.233 6.056 -0.000) 6.455 1.258 ( -5.238 -5.019 -0.000) 7.255 1.527 ( 3.005 1.639 0.000) 3.423 1.804 ( 4.305 -4.559 0.000) 6.270 1.990 ( -1.957 3.554 -0.000) 4.057 2.154 ( 4.445 -3.795 0.000) 5.845 2.319 ( -4.836 2.024 -0.000) 5.242 2.354 ( -0.789 0.023 -0.000) 0.789 3.449 ( -3.379 2.310 -0.000) 4.093 4.022 ( -25.793 -9.535 -0.000) 27.499 6.127 ( -0.897 -0.781 -0.000) 1.190 6.343 ( -16.158 -4.419 -0.000) 16.752 17.881 ( -1.780 -0.526 -0.000) 1.857 18.274 ( 1.676 2.661 -0.000) 3.145 ======================= Grid point 38 (24/84) ======================= q-point: ( 0.05 0.95 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.941 ( -5.773 5.773 -0.000) 8.165 1.119 ( -0.547 0.547 -0.000) 0.773 1.234 ( -1.765 1.765 -0.000) 2.495 1.587 ( 1.187 -1.187 0.000) 1.678 1.800 ( 4.928 -4.928 0.000) 6.969 2.006 ( -4.340 4.340 -0.000) 6.137 2.127 ( 2.861 -2.861 0.000) 4.046 2.307 ( -2.161 2.161 -0.000) 3.056 2.348 ( 0.662 -0.662 0.000) 0.936 3.489 ( 0.328 -0.328 0.000) 0.464 3.517 ( -12.460 12.460 -0.000) 17.621 6.017 ( -0.788 0.788 -0.000) 1.115 6.201 ( -5.419 5.419 -0.000) 7.664 17.854 ( -0.630 0.630 -0.000) 0.892 18.325 ( -0.642 0.642 -0.000) 0.908 ======================= Grid point 47 (25/84) ======================= q-point: ( 0.39 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.037 ( 0.000 4.180 -3.189) 5.258 1.367 ( -0.000 8.687 0.467) 8.699 1.472 ( 0.000 -1.202 -0.826) 1.459 1.534 ( -0.000 -5.636 0.339) 5.646 1.580 ( -0.000 -0.503 5.277) 5.301 1.681 ( -0.000 -1.892 1.193) 2.237 1.762 ( -0.000 2.201 0.176) 2.208 2.519 ( 0.000 0.379 -3.793) 3.811 2.617 ( -0.000 -0.104 1.078) 1.083 3.586 ( -0.000 2.807 0.131) 2.810 5.789 ( -0.000 10.732 2.473) 11.013 6.203 ( 0.000 1.437 -0.027) 1.438 7.527 ( 0.000 -0.875 -3.529) 3.636 18.018 ( 0.000 1.385 -0.137) 1.392 18.228 ( -0.000 -0.437 3.550) 3.577 ======================= Grid point 48 (26/84) ======================= q-point: (-0.61 -0.06 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.061 ( -1.689 0.100 -7.375) 7.566 1.380 ( -0.734 -4.463 -1.461) 4.753 1.468 ( 1.617 -1.897 2.084) 3.249 1.495 ( -2.349 3.541 -0.557) 4.285 1.623 ( 2.200 2.449 5.276) 6.219 1.695 ( 2.871 -1.219 4.777) 5.705 1.815 ( 3.472 0.534 -2.936) 4.578 2.464 ( -1.786 -3.329 -1.430) 4.040 2.587 ( -2.041 -0.862 1.811) 2.862 3.582 ( -0.685 -2.470 -0.060) 2.563 5.686 ( -14.376 -4.902 -1.369) 15.250 6.199 ( -0.331 -1.476 0.006) 1.513 7.356 ( -9.774 -4.637 1.580) 10.933 18.013 ( -1.441 -0.231 -0.759) 1.645 18.300 ( 0.125 6.639 -2.131) 6.973 ======================= Grid point 49 (27/84) ======================= q-point: (-0.61 -0.06 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.009 ( 0.040 -2.529 -9.652) 9.977 1.269 ( -0.834 -4.344 -6.541) 7.896 1.477 ( 3.006 -2.766 7.088) 8.181 1.493 ( -2.509 2.177 -1.389) 3.601 1.689 ( 4.068 -3.376 -0.311) 5.295 1.708 ( -1.291 2.193 5.176) 5.768 1.978 ( 7.477 2.869 -1.218) 8.101 2.336 ( -1.947 -4.632 0.250) 5.031 2.497 ( -3.501 -1.798 3.469) 5.247 3.475 ( -0.691 -5.372 -0.179) 5.419 5.155 ( -17.424 -8.346 -3.452) 19.625 6.130 ( -1.028 -3.412 -0.195) 3.569 7.032 ( -10.823 -2.789 4.877) 12.195 17.967 ( -2.015 -0.174 -1.519) 2.529 18.458 ( -2.410 9.378 -5.818) 11.296 ======================= Grid point 50 (28/84) ======================= q-point: (-0.61 -0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.975 ( 2.851 -2.851 -8.823) 9.701 1.213 ( 0.945 -0.945 -11.637) 11.714 1.470 ( 3.614 -3.614 9.541) 10.824 1.490 ( -2.346 2.346 -2.113) 3.933 1.688 ( 2.370 -2.370 -1.934) 3.869 1.724 ( 0.922 -0.922 4.385) 4.575 2.168 ( 2.786 -2.786 -2.804) 4.836 2.204 ( 0.601 -0.601 2.517) 2.656 2.421 ( -1.147 1.147 4.812) 5.078 3.397 ( 2.494 -2.494 -0.650) 3.586 4.850 ( -4.403 4.403 -3.060) 6.939 6.068 ( 1.043 -1.043 -0.321) 1.510 6.882 ( -3.966 3.966 5.757) 8.037 17.942 ( -1.140 1.140 -1.734) 2.368 18.539 ( -6.971 6.971 -7.188) 12.200 ======================= Grid point 55 (29/84) ======================= q-point: ( 0.39 -0.06 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.746 ( -6.557 1.195 5.165) 8.432 0.930 ( -7.878 0.322 10.760) 13.340 1.485 ( 0.456 -0.371 1.844) 1.935 1.546 ( -3.131 3.049 4.755) 6.459 1.622 ( -2.577 2.381 -7.770) 8.525 1.772 ( -0.765 1.064 -6.366) 6.500 1.972 ( -0.472 5.675 5.022) 7.593 2.354 ( -2.053 -1.827 -5.474) 6.125 2.528 ( 0.881 -3.237 0.995) 3.499 3.334 ( -6.577 1.622 0.773) 6.818 4.787 ( -15.328 0.051 5.490) 16.282 6.043 ( -3.844 0.222 0.415) 3.872 7.224 ( 1.452 -7.083 -12.707) 14.620 17.933 ( -0.248 -0.815 -0.236) 0.884 18.397 ( 6.864 -3.856 14.739) 16.710 ======================= Grid point 58 (30/84) ======================= q-point: (-0.26 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.608 ( 0.000 -8.131 -9.001) 12.130 0.685 ( 0.000 -12.828 -4.450) 13.578 1.082 ( 0.000 -14.147 -17.355) 22.390 1.382 ( -0.000 -4.211 7.323) 8.448 1.639 ( -0.000 -7.586 7.179) 10.444 1.779 ( 0.000 1.850 -4.916) 5.252 1.853 ( -0.000 2.010 5.395) 5.757 2.317 ( -0.000 -3.461 5.039) 6.113 2.669 ( 0.000 5.100 -3.125) 5.982 3.119 ( -0.000 -7.944 0.277) 7.949 3.991 ( 0.000 -37.162 -7.990) 38.011 5.940 ( -0.000 -4.838 0.072) 4.838 7.094 ( -0.000 -19.266 32.206) 37.529 17.992 ( 0.000 3.426 -2.472) 4.225 18.829 ( 0.000 20.628 -31.225) 37.423 ======================= Grid point 59 (31/84) ======================= q-point: (-0.26 -0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.392 ( 5.002 -5.002 -8.772) 11.269 0.574 ( 7.168 -7.168 -11.065) 15.006 0.936 ( 9.996 -9.996 -19.866) 24.383 1.341 ( 4.122 -4.122 8.601) 10.390 1.484 ( 5.743 -5.743 7.026) 10.739 1.839 ( -0.904 0.904 6.014) 6.148 1.847 ( 1.531 -1.531 -6.093) 6.466 2.272 ( 1.235 -1.235 4.058) 4.418 2.751 ( -6.593 6.593 -2.716) 9.711 3.025 ( 3.668 -3.668 0.150) 5.189 3.553 ( 22.295 -22.295 -5.797) 32.058 5.874 ( 2.106 -2.106 -0.128) 2.981 6.791 ( 20.980 -20.980 38.903) 48.926 18.045 ( -3.840 3.840 -3.610) 6.521 19.140 ( -22.050 22.050 -36.572) 48.061 ======================= Grid point 62 (32/84) ======================= q-point: (-0.26 -0.08 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.871 ( 5.499 -0.796 -1.612) 5.785 1.116 ( 9.325 -2.747 -7.273) 12.141 1.453 ( -1.772 -2.064 -1.066) 2.922 1.575 ( -0.039 0.974 -4.407) 4.514 1.649 ( -0.275 2.650 3.826) 4.663 1.802 ( 1.625 3.109 3.935) 5.272 1.957 ( -1.691 7.310 -1.837) 7.725 2.403 ( 2.393 -3.097 4.260) 5.785 2.528 ( 0.550 -3.725 -0.781) 3.846 3.470 ( 5.914 -0.695 -0.243) 5.959 5.061 ( 10.689 -15.450 -3.926) 19.194 6.125 ( 3.702 -1.010 -0.171) 3.841 7.175 ( -2.891 -13.921 6.459) 15.617 17.948 ( 1.036 -1.374 0.349) 1.756 18.283 ( -3.840 -0.744 -8.449) 9.310 ======================= Grid point 63 (33/84) ======================= q-point: (-0.26 -0.08 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.944 ( 3.484 -0.771 2.042) 4.111 1.176 ( 4.318 -5.434 -1.843) 7.182 1.410 ( 1.310 -2.063 -3.849) 4.559 1.581 ( -0.194 0.852 -7.519) 7.570 1.673 ( -3.131 3.408 2.905) 5.464 1.872 ( 0.023 1.926 6.807) 7.074 2.079 ( -1.173 6.774 -1.318) 7.000 2.372 ( 0.844 -2.724 1.419) 3.185 2.452 ( 0.316 -4.426 -1.257) 4.611 3.517 ( 2.083 -2.524 -0.152) 3.276 4.627 ( -1.830 -30.789 -0.496) 30.847 6.151 ( 1.364 -1.788 0.259) 2.264 6.721 ( -4.064 -19.463 0.866) 19.901 17.920 ( 0.100 -2.279 0.205) 2.291 18.267 ( 0.962 1.163 -2.115) 2.598 ======================= Grid point 64 (34/84) ======================= q-point: ( 0.74 -0.08 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.005 ( 3.852 -0.567 4.573) 6.006 1.095 ( -0.385 -5.058 2.804) 5.796 1.375 ( 3.430 -4.789 -3.770) 6.994 1.627 ( -0.257 2.734 -6.036) 6.631 1.679 ( -3.002 3.284 0.381) 4.466 1.886 ( -0.806 0.376 7.458) 7.510 2.185 ( 1.030 3.370 -2.840) 4.526 2.331 ( -1.865 -0.734 0.495) 2.064 2.371 ( 0.342 -2.928 -1.015) 3.117 3.478 ( -0.784 -1.547 0.603) 1.836 3.991 ( 8.295 -28.539 -0.478) 29.724 6.090 ( -1.900 -2.756 -1.154) 3.541 6.370 ( 6.040 -13.433 1.037) 14.765 17.877 ( 0.383 -1.751 0.136) 1.797 18.321 ( 1.636 0.265 0.989) 1.930 ======================= Grid point 69 (35/84) ======================= q-point: ( 0.09 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.469 ( 0.000 11.320 -0.000) 11.320 0.631 ( 0.000 14.081 -0.000) 14.081 0.865 ( 0.000 18.376 -0.000) 18.376 1.491 ( 0.000 3.905 -0.000) 3.905 1.691 ( 0.000 5.286 -0.000) 5.286 1.697 ( -0.000 -1.513 0.000) 1.513 2.040 ( -0.000 -6.112 0.000) 6.112 2.431 ( 0.000 3.200 -0.000) 3.200 2.471 ( 0.000 2.143 -0.000) 2.143 3.123 ( 0.000 7.577 -0.000) 7.577 3.886 ( 0.000 36.476 -0.000) 36.476 5.941 ( 0.000 4.852 -0.000) 4.852 7.629 ( 0.000 0.510 -0.000) 0.510 18.054 ( -0.000 -1.917 0.000) 1.917 18.199 ( -0.000 -2.079 0.000) 2.079 ======================= Grid point 70 (36/84) ======================= q-point: ( 0.09 -0.09 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.713 ( 1.100 10.163 -0.000) 10.222 0.816 ( -6.191 13.589 -0.000) 14.933 1.310 ( 7.773 10.488 -0.000) 13.054 1.529 ( -1.510 -1.008 -0.000) 1.816 1.694 ( 3.170 -2.697 0.000) 4.162 1.768 ( 3.010 2.767 0.000) 4.088 1.898 ( -1.232 -4.921 0.000) 5.072 2.474 ( -1.767 2.554 -0.000) 3.105 2.520 ( -1.308 2.640 -0.000) 2.946 3.304 ( 0.467 8.712 -0.000) 8.725 4.683 ( 1.714 30.394 -0.000) 30.442 6.043 ( -0.418 5.068 -0.000) 5.085 7.573 ( -6.069 -1.727 -0.000) 6.310 18.011 ( -0.970 -1.017 0.000) 1.406 18.153 ( -0.190 -1.538 0.000) 1.549 ======================= Grid point 71 (37/84) ======================= q-point: ( 0.09 -0.09 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.923 ( 0.404 8.530 -0.000) 8.540 0.958 ( -5.828 11.693 -0.000) 13.065 1.456 ( -1.082 -1.219 0.000) 1.631 1.485 ( -0.424 -1.611 0.000) 1.666 1.720 ( 4.519 -3.204 0.000) 5.540 1.861 ( 2.987 0.997 0.000) 3.149 1.917 ( 6.861 0.351 0.000) 6.870 2.461 ( -3.653 1.685 -0.000) 4.023 2.504 ( -3.713 0.953 -0.000) 3.834 3.466 ( -0.710 6.176 -0.000) 6.217 5.011 ( -14.378 11.895 -0.000) 18.661 6.123 ( -0.981 3.854 -0.000) 3.977 7.262 ( -15.760 -6.187 -0.000) 16.931 17.972 ( -1.734 -0.209 -0.000) 1.747 18.154 ( 1.037 1.129 -0.000) 1.533 ======================= Grid point 72 (38/84) ======================= q-point: ( 0.09 -0.09 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.051 ( -6.849 9.942 -0.000) 12.073 1.093 ( 0.397 7.424 -0.000) 7.435 1.356 ( -3.968 -4.666 0.000) 6.125 1.469 ( 2.357 0.819 0.000) 2.496 1.716 ( 4.078 -5.084 0.000) 6.518 1.981 ( 2.663 2.975 -0.000) 3.993 2.036 ( 6.688 -2.981 0.000) 7.322 2.402 ( -3.639 0.268 -0.000) 3.649 2.421 ( -4.679 0.097 -0.000) 4.680 3.514 ( -2.727 2.184 -0.000) 3.494 4.622 ( -29.983 -1.064 -0.000) 30.002 6.154 ( -1.525 1.194 -0.000) 1.937 6.734 ( -20.384 -5.034 -0.000) 20.996 17.925 ( -2.357 -0.163 -0.000) 2.363 18.238 ( 1.713 3.548 -0.000) 3.940 ======================= Grid point 73 (39/84) ======================= q-point: (-0.91 -0.09 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.091 ( -7.984 8.862 -0.000) 11.928 1.172 ( -4.032 -2.811 -0.000) 4.915 1.252 ( -0.099 6.226 -0.000) 6.227 1.539 ( 3.058 -0.853 0.000) 3.175 1.698 ( 4.729 -5.179 0.000) 7.013 2.060 ( 4.013 -4.829 0.000) 6.279 2.075 ( -1.514 4.421 -0.000) 4.673 2.339 ( -0.485 -1.604 0.000) 1.676 2.350 ( -2.251 0.665 -0.000) 2.347 3.485 ( -1.012 -0.060 -0.000) 1.013 3.987 ( -29.349 7.609 -0.000) 30.319 6.075 ( -3.667 -2.325 -0.000) 4.342 6.384 ( -12.441 6.216 -0.000) 13.908 17.880 ( -1.831 0.458 -0.000) 1.888 18.332 ( -0.093 2.924 -0.000) 2.926 ======================= Grid point 84 (40/84) ======================= q-point: (-0.56 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.082 ( 0.000 0.121 -7.317) 7.318 1.382 ( 0.000 -6.796 -0.765) 6.839 1.449 ( -0.000 -2.482 1.040) 2.691 1.542 ( 0.000 7.408 -0.255) 7.413 1.590 ( -0.000 1.696 3.623) 4.000 1.643 ( -0.000 -1.444 5.026) 5.229 1.788 ( 0.000 0.019 -0.995) 0.995 2.484 ( 0.000 -3.567 -1.449) 3.850 2.609 ( -0.000 -0.805 1.727) 1.905 3.589 ( 0.000 -2.509 -0.129) 2.513 5.838 ( 0.000 -6.088 -1.376) 6.241 6.202 ( -0.000 -1.501 0.027) 1.501 7.460 ( -0.000 -5.668 1.730) 5.926 18.029 ( 0.000 -0.245 -0.853) 0.888 18.299 ( 0.000 7.182 -2.199) 7.511 ======================= Grid point 85 (41/84) ======================= q-point: (-0.56 -0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( -1.572 -3.205 -9.561) 10.206 1.254 ( 1.963 -6.926 -4.527) 8.504 1.416 ( 2.406 -3.164 4.684) 6.143 1.565 ( -3.850 2.184 1.226) 4.593 1.625 ( 1.530 -0.317 2.820) 3.224 1.728 ( -0.262 0.867 3.490) 3.605 1.828 ( 6.534 2.123 -3.477) 7.700 2.371 ( -1.293 -5.246 0.807) 5.462 2.558 ( -2.115 -1.840 3.523) 4.502 3.484 ( -0.227 -6.666 -0.247) 6.675 5.441 ( -9.592 -18.349 -4.580) 21.205 6.142 ( -0.222 -3.869 -0.044) 3.875 7.216 ( -6.439 -9.001 6.640) 12.906 18.004 ( -1.358 -0.381 -2.075) 2.509 18.501 ( -1.585 12.515 -6.580) 14.228 ======================= Grid point 86 (42/84) ======================= q-point: (-0.56 -0.11 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.925 ( 1.508 -5.308 -9.610) 11.082 1.179 ( 2.324 -4.027 -10.530) 11.511 1.398 ( 3.341 -4.597 9.243) 10.850 1.535 ( -1.034 0.223 -0.472) 1.159 1.636 ( 0.670 -0.642 1.584) 1.836 1.706 ( 1.269 -2.136 -2.247) 3.350 2.044 ( 6.708 2.807 -1.404) 7.406 2.238 ( -1.595 -4.410 2.290) 5.219 2.468 ( -2.908 -0.618 5.972) 6.671 3.353 ( 1.778 -5.928 -0.744) 6.234 4.918 ( -2.121 -14.145 -4.715) 15.060 6.054 ( 0.385 -3.617 -0.429) 3.663 6.946 ( -2.168 -5.630 9.380) 11.153 17.973 ( -1.795 0.884 -2.663) 3.331 18.687 ( -6.982 12.353 -9.170) 16.894 ======================= Grid point 92 (43/84) ======================= q-point: ( 0.44 -0.11 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.799 ( -3.468 3.468 5.942) 7.704 0.961 ( -2.959 2.959 9.720) 10.582 1.450 ( 1.934 -1.934 0.775) 2.843 1.583 ( -0.472 0.472 5.500) 5.541 1.683 ( -2.607 2.607 -8.683) 9.433 1.819 ( -2.805 2.805 -4.334) 5.875 2.075 ( -3.602 3.602 5.112) 7.217 2.323 ( 0.701 -0.701 -5.302) 5.394 2.468 ( 2.238 -2.238 0.805) 3.266 3.380 ( -2.828 2.828 0.675) 4.056 4.765 ( 2.324 -2.324 3.612) 4.884 6.060 ( -1.467 1.467 0.293) 2.096 7.051 ( 9.208 -9.208 -7.614) 15.085 17.920 ( 0.329 -0.329 -0.587) 0.749 18.321 ( 3.170 -3.170 10.580) 11.490 ======================= Grid point 95 (44/84) ======================= q-point: (-0.21 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.418 ( 0.000 -10.195 -8.924) 13.549 0.420 ( 0.000 -11.892 -7.367) 13.989 0.824 ( 0.000 -9.261 -26.541) 28.110 1.292 ( -0.000 -3.886 7.833) 8.744 1.414 ( -0.000 -12.530 8.908) 15.373 1.806 ( 0.000 0.779 -5.553) 5.608 1.862 ( -0.000 -1.562 2.758) 3.170 2.261 ( -0.000 -1.843 3.020) 3.537 2.842 ( 0.000 11.359 -0.409) 11.366 2.989 ( -0.000 -4.322 0.892) 4.413 3.298 ( 0.000 -26.957 -4.587) 27.345 5.857 ( -0.000 -2.893 0.047) 2.893 6.489 ( -0.000 -39.967 36.809) 54.335 18.093 ( 0.000 5.312 -4.031) 6.669 19.451 ( 0.000 40.681 -33.348) 52.602 ======================= Grid point 99 (45/84) ======================= q-point: (-0.21 -0.12 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.872 ( 3.445 0.840 -3.493) 4.977 1.057 ( 5.997 -2.390 -6.728) 9.325 1.416 ( -1.305 -1.606 -0.852) 2.237 1.583 ( -0.137 0.128 -7.049) 7.051 1.713 ( -0.125 3.062 6.533) 7.216 1.860 ( 1.063 1.963 4.785) 5.280 2.104 ( -0.560 6.545 -2.477) 7.020 2.338 ( 1.882 -2.894 3.287) 4.766 2.445 ( -0.037 -4.019 -1.071) 4.159 3.450 ( 3.707 -1.029 -0.377) 3.865 4.695 ( -3.938 -19.007 -1.900) 19.503 6.104 ( 2.584 -0.842 0.152) 2.722 6.860 ( -8.589 -15.664 3.351) 18.176 17.918 ( 0.060 -1.385 0.471) 1.464 18.272 ( -1.401 -0.244 -6.270) 6.430 ======================= Grid point 100 (46/84) ======================= q-point: (-0.21 -0.12 0.58) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.934 ( 2.546 -0.476 -1.479) 2.983 1.080 ( 2.152 -3.181 1.557) 4.144 1.342 ( -0.678 -3.999 -4.950) 6.399 1.615 ( 1.131 2.213 -5.957) 6.454 1.747 ( -2.916 3.569 4.075) 6.152 1.880 ( 1.046 -1.251 6.497) 6.698 2.196 ( -1.921 4.361 -1.577) 5.019 2.326 ( 2.121 -2.351 0.003) 3.166 2.369 ( -0.161 -2.698 -1.112) 2.923 3.460 ( 1.903 -2.748 -0.802) 3.438 4.009 ( -9.239 -26.737 0.910) 28.303 6.116 ( 0.402 -1.274 0.926) 1.626 6.349 ( -5.195 -15.388 -0.585) 16.252 17.878 ( -0.388 -1.712 0.165) 1.763 18.292 ( 1.128 1.135 -1.310) 2.068 ======================= Grid point 101 (47/84) ======================= q-point: ( 0.79 -0.12 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.961 ( 2.972 -2.972 -2.219) 4.752 1.044 ( 0.194 -0.194 5.341) 5.348 1.290 ( 2.915 -2.915 -2.805) 4.987 1.668 ( -0.885 0.885 -5.903) 6.034 1.752 ( -3.535 3.535 2.979) 5.820 1.871 ( 1.572 -1.572 6.832) 7.185 2.217 ( -0.485 0.485 -3.468) 3.535 2.327 ( 1.683 -1.683 -1.237) 2.683 2.333 ( -0.757 0.757 1.277) 1.667 3.465 ( -0.028 0.028 1.914) 1.914 3.542 ( 12.206 -12.206 -2.015) 17.379 6.048 ( 0.487 -0.487 -2.424) 2.520 6.171 ( 5.702 -5.702 2.395) 8.412 17.852 ( 0.621 -0.621 0.083) 0.882 18.322 ( 0.194 -0.194 0.298) 0.405 ======================= Grid point 106 (48/84) ======================= q-point: ( 0.14 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.702 ( 0.000 11.025 -0.000) 11.025 0.908 ( 0.000 12.498 -0.000) 12.498 1.201 ( 0.000 13.504 -0.000) 13.504 1.545 ( 0.000 1.125 -0.000) 1.125 1.658 ( -0.000 -2.263 0.000) 2.263 1.736 ( -0.000 -0.203 0.000) 0.203 1.912 ( -0.000 -5.921 0.000) 5.921 2.494 ( 0.000 2.868 -0.000) 2.868 2.534 ( 0.000 3.267 -0.000) 3.267 3.300 ( 0.000 9.013 -0.000) 9.013 4.662 ( 0.000 36.237 -0.000) 36.237 6.048 ( 0.000 5.216 -0.000) 5.216 7.638 ( 0.000 0.188 -0.000) 0.188 18.022 ( -0.000 -1.046 0.000) 1.046 18.155 ( -0.000 -1.890 0.000) 1.890 ======================= Grid point 107 (49/84) ======================= q-point: ( 0.14 -0.14 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.923 ( -0.191 9.959 -0.000) 9.960 1.081 ( -5.507 11.784 -0.000) 13.008 1.457 ( 2.956 3.100 -0.000) 4.284 1.497 ( -2.673 -1.964 -0.000) 3.317 1.633 ( 3.051 -3.078 0.000) 4.334 1.781 ( 5.867 -1.177 0.000) 5.984 1.819 ( 1.104 -2.046 0.000) 2.324 2.525 ( -2.235 2.174 -0.000) 3.118 2.565 ( -2.021 1.349 -0.000) 2.430 3.474 ( -0.126 7.054 -0.000) 7.055 5.248 ( -8.008 23.034 -0.000) 24.387 6.140 ( -0.578 3.987 -0.000) 4.029 7.530 ( -9.347 -2.547 -0.000) 9.687 18.002 ( -1.068 0.121 -0.000) 1.075 18.138 ( 0.476 0.397 0.000) 0.620 ======================= Grid point 108 (50/84) ======================= q-point: ( 0.14 -0.14 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.100 ( -0.912 8.197 -0.000) 8.247 1.192 ( -6.332 10.636 -0.000) 12.378 1.420 ( -2.210 -3.980 0.000) 4.553 1.437 ( 0.493 -0.552 0.000) 0.740 1.633 ( 3.875 -4.883 0.000) 6.234 1.884 ( 7.673 -3.186 0.000) 8.308 1.901 ( 4.386 2.379 0.000) 4.989 2.487 ( -4.054 0.502 -0.000) 4.085 2.507 ( -3.571 -0.910 -0.000) 3.685 3.559 ( -1.529 2.341 -0.000) 2.796 5.204 ( -24.710 6.457 -0.000) 25.540 6.183 ( -1.119 1.617 -0.000) 1.966 7.148 ( -18.418 -4.638 -0.000) 18.993 17.974 ( -2.214 0.294 -0.000) 2.233 18.205 ( 1.363 4.024 -0.000) 4.248 ======================= Grid point 109 (51/84) ======================= q-point: (-0.86 -0.14 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.247 ( 0.308 7.143 -0.000) 7.149 1.251 ( -6.438 4.283 -0.000) 7.733 1.266 ( -5.209 0.876 -0.000) 5.282 1.477 ( 2.541 -0.215 0.000) 2.550 1.606 ( 4.145 -5.268 0.000) 6.703 1.949 ( 6.576 -5.082 0.000) 8.310 2.050 ( 3.592 3.639 -0.000) 5.113 2.387 ( -3.817 -1.828 -0.000) 4.233 2.404 ( -2.838 -1.738 -0.000) 3.328 3.519 ( -1.995 -1.713 -0.000) 2.630 4.650 ( -32.463 3.819 -0.000) 32.686 6.143 ( -2.698 -1.909 -0.000) 3.305 6.703 ( -17.390 1.570 -0.000) 17.461 17.927 ( -2.560 0.329 -0.000) 2.581 18.331 ( 0.178 5.389 -0.000) 5.392 ======================= Grid point 112 (52/84) ======================= q-point: ( 0.14 0.86 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.148 ( -0.498 0.498 -0.000) 0.704 1.277 ( -8.554 8.554 -0.000) 12.098 1.364 ( -4.110 4.110 -0.000) 5.812 1.489 ( 3.522 -3.522 0.000) 4.981 1.595 ( 4.717 -4.717 0.000) 6.671 1.956 ( 5.287 -5.287 0.000) 7.477 2.160 ( -2.888 2.888 -0.000) 4.084 2.295 ( 1.863 -1.863 0.000) 2.635 2.352 ( 0.186 -0.186 0.000) 0.263 3.465 ( 0.854 -0.854 0.000) 1.208 4.300 ( -20.381 20.381 -0.000) 28.823 6.063 ( -1.022 1.022 -0.000) 1.446 6.551 ( -9.362 9.362 -0.000) 13.239 17.900 ( -1.463 1.463 -0.000) 2.069 18.395 ( -3.123 3.123 -0.000) 4.416 ======================= Grid point 122 (53/84) ======================= q-point: (-0.52 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.052 ( 0.000 -2.658 -10.114) 10.458 1.221 ( 0.000 -8.481 -2.832) 8.942 1.391 ( -0.000 -3.338 3.957) 5.177 1.592 ( -0.000 -1.793 5.859) 6.127 1.671 ( -0.000 3.889 4.640) 6.055 1.684 ( 0.000 6.149 -1.204) 6.266 1.757 ( 0.000 -3.065 -4.950) 5.822 2.385 ( -0.000 -5.504 1.023) 5.599 2.580 ( -0.000 -1.808 3.504) 3.943 3.486 ( 0.000 -7.136 -0.297) 7.143 5.542 ( 0.000 -21.958 -4.948) 22.508 6.143 ( -0.000 -3.975 0.069) 3.976 7.285 ( -0.000 -11.361 7.265) 13.485 18.019 ( 0.000 -0.399 -2.294) 2.329 18.519 ( 0.000 13.751 -6.837) 15.357 ======================= Grid point 123 (54/84) ======================= q-point: (-0.52 -0.15 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.926 ( -1.740 -6.579 -9.693) 11.843 1.110 ( 4.314 -6.685 -8.288) 11.489 1.334 ( 2.441 -4.728 7.267) 9.007 1.535 ( 0.097 -3.715 7.269) 8.163 1.667 ( -0.694 -2.209 -7.438) 7.790 1.688 ( -1.712 1.367 -1.080) 2.443 1.905 ( 6.440 3.984 -1.156) 7.660 2.263 ( -0.834 -4.780 3.266) 5.849 2.524 ( -2.153 -0.971 6.358) 6.783 3.322 ( 1.222 -8.511 -0.431) 8.610 4.944 ( -0.613 -28.671 -6.206) 29.342 6.048 ( 0.228 -4.917 -0.128) 4.924 6.975 ( -0.734 -14.265 11.824) 18.543 18.010 ( -1.484 1.209 -3.400) 3.902 18.812 ( -4.630 17.127 -10.267) 20.499 ======================= Grid point 124 (55/84) ======================= q-point: (-0.52 -0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.813 ( 4.641 -4.641 -9.980) 11.945 1.091 ( 4.909 -4.909 -11.442) 13.384 1.300 ( 4.441 -4.441 10.535) 12.265 1.486 ( 3.407 -3.407 5.076) 6.998 1.627 ( 3.467 -3.467 -10.322) 11.427 1.688 ( -2.984 2.984 -0.861) 4.308 2.055 ( 2.492 -2.492 -3.533) 4.990 2.178 ( 0.718 -0.718 5.138) 5.238 2.482 ( -1.914 1.914 8.607) 9.023 3.239 ( 4.986 -4.986 -1.023) 7.125 4.592 ( 16.279 -16.279 -5.037) 23.566 5.988 ( 2.613 -2.613 -0.473) 3.726 6.798 ( 8.269 -8.269 13.244) 17.668 18.008 ( -2.410 2.410 -3.728) 5.051 18.957 ( -13.039 13.039 -11.303) 21.629 ======================= Grid point 133 (56/84) ======================= q-point: (-0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.265 ( 0.000 0.000 -11.516) 11.516 0.265 ( 0.000 0.000 -11.516) 11.516 0.728 ( 0.000 0.000 -31.407) 31.407 1.247 ( -0.000 -0.000 7.889) 7.889 1.247 ( -0.000 -0.000 7.889) 7.889 1.814 ( 0.000 0.000 -5.722) 5.722 1.814 ( 0.000 0.000 -5.722) 5.722 2.241 ( -0.000 -0.000 1.045) 1.045 2.944 ( -0.000 -0.000 1.177) 1.177 2.944 ( -0.000 -0.000 1.177) 1.177 3.076 ( -0.000 -0.000 11.590) 11.590 5.826 ( -0.000 -0.000 0.035) 0.035 5.826 ( -0.000 -0.000 0.035) 0.035 18.159 ( 0.000 0.000 -4.020) 4.020 20.121 ( -0.000 -0.000 5.151) 5.151 ======================= Grid point 137 (57/84) ======================= q-point: (-0.17 -0.17 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.897 ( 1.348 1.348 -5.062) 5.410 1.038 ( 0.890 0.890 -2.248) 2.577 1.378 ( -2.045 -2.045 -2.454) 3.792 1.592 ( 0.838 0.838 -6.935) 7.036 1.765 ( 1.475 1.475 6.510) 6.836 1.873 ( -0.374 -0.374 5.255) 5.281 2.213 ( 2.776 2.776 -3.051) 4.972 2.292 ( -0.883 -0.883 2.699) 2.974 2.381 ( -1.621 -1.621 -1.464) 2.721 3.437 ( 0.055 0.055 -0.776) 0.780 4.304 ( -17.646 -17.646 0.185) 24.957 6.099 ( 0.489 0.489 0.966) 1.188 6.553 ( -13.144 -13.144 0.435) 18.593 17.893 ( -1.015 -1.015 0.345) 1.476 18.275 ( 0.481 0.481 -3.796) 3.857 ======================= Grid point 138 (58/84) ======================= q-point: (-0.17 -0.17 0.62) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.925 ( 0.209 0.209 -4.226) 4.237 1.049 ( -0.438 -0.438 5.109) 5.146 1.274 ( -1.688 -1.688 -3.916) 4.587 1.659 ( 1.623 1.623 -5.518) 5.976 1.808 ( 0.556 0.556 5.445) 5.502 1.838 ( -0.802 -0.802 4.682) 4.817 2.238 ( -1.106 -1.106 -1.715) 2.321 2.293 ( 1.002 1.002 -2.024) 2.471 2.346 ( -0.421 -0.421 0.537) 0.801 3.417 ( -0.551 -0.551 -1.923) 2.075 3.594 ( -11.866 -11.866 2.143) 16.918 6.109 ( 0.084 0.084 2.399) 2.402 6.110 ( -6.356 -6.356 -2.392) 9.301 17.853 ( -0.644 -0.644 0.109) 0.917 18.312 ( 0.752 0.752 -0.488) 1.170 ======================= Grid point 144 (59/84) ======================= q-point: ( 0.18 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.926 ( 0.000 10.434 -0.000) 10.434 1.151 ( 0.000 10.890 -0.000) 10.890 1.409 ( 0.000 5.980 -0.000) 5.980 1.538 ( -0.000 -1.659 0.000) 1.659 1.603 ( -0.000 -3.070 0.000) 3.070 1.706 ( -0.000 -2.381 0.000) 2.381 1.809 ( -0.000 -3.396 0.000) 3.396 2.549 ( 0.000 2.318 -0.000) 2.318 2.586 ( 0.000 1.463 -0.000) 1.463 3.475 ( 0.000 7.244 -0.000) 7.244 5.333 ( 0.000 27.116 -0.000) 27.116 6.146 ( 0.000 3.919 -0.000) 3.919 7.630 ( -0.000 -1.194 0.000) 1.194 18.014 ( 0.000 0.230 -0.000) 0.230 18.133 ( 0.000 0.104 -0.000) 0.104 ======================= Grid point 145 (60/84) ======================= q-point: ( 0.18 -0.18 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.122 ( -0.983 8.969 -0.000) 9.023 1.306 ( -4.489 9.780 -0.000) 10.761 1.449 ( -0.440 -2.760 0.000) 2.795 1.451 ( -1.697 -2.342 0.000) 2.892 1.560 ( 2.857 -4.088 0.000) 4.988 1.731 ( 6.605 -3.414 0.000) 7.436 1.820 ( 3.012 1.503 0.000) 3.366 2.556 ( -2.437 0.657 -0.000) 2.524 2.566 ( -1.971 -1.362 -0.000) 2.396 3.579 ( -0.523 2.752 -0.000) 2.802 5.610 ( -13.692 11.234 -0.000) 17.711 6.199 ( -0.425 1.501 -0.000) 1.560 7.461 ( -10.873 -4.277 -0.000) 11.684 18.012 ( -1.342 0.674 -0.000) 1.501 18.183 ( 0.742 4.238 -0.000) 4.303 ======================= Grid point 146 (61/84) ======================= q-point: (-0.82 -0.18 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.247 ( -0.512 5.180 -0.000) 5.205 1.333 ( -2.681 -4.323 0.000) 5.087 1.393 ( -5.384 8.298 -0.000) 9.892 1.438 ( 1.296 1.087 0.000) 1.692 1.530 ( 2.964 -4.521 0.000) 5.406 1.797 ( 7.719 -5.010 0.000) 9.202 1.953 ( 5.157 2.567 0.000) 5.761 2.463 ( -2.617 -3.353 0.000) 4.253 2.474 ( -4.124 -1.764 -0.000) 4.485 3.558 ( -1.623 -2.286 0.000) 2.804 5.272 ( -26.161 -0.035 -0.000) 26.161 6.184 ( -1.257 -1.440 0.000) 1.912 7.064 ( -16.235 -3.740 -0.000) 16.660 17.981 ( -2.505 0.349 -0.000) 2.529 18.327 ( 0.171 7.728 -0.000) 7.730 ======================= Grid point 149 (62/84) ======================= q-point: (-0.82 -0.18 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.182 ( -2.451 -3.072 0.000) 3.930 1.360 ( 4.237 1.813 0.000) 4.609 1.435 ( -6.003 6.977 -0.000) 9.204 1.470 ( -2.089 1.105 -0.000) 2.364 1.507 ( 3.181 -3.692 0.000) 4.874 1.832 ( 6.748 -6.108 0.000) 9.102 2.132 ( 4.854 4.254 0.000) 6.454 2.324 ( -4.080 -4.117 0.000) 5.796 2.355 ( -0.585 -2.734 0.000) 2.796 3.462 ( -0.504 -3.111 0.000) 3.152 4.762 ( -22.642 6.266 -0.000) 23.493 6.099 ( -1.997 -1.880 -0.000) 2.743 6.761 ( -10.565 3.155 -0.000) 11.026 17.939 ( -2.251 0.921 -0.000) 2.432 18.462 ( -3.231 7.137 -0.000) 7.834 ======================= Grid point 161 (63/84) ======================= q-point: (-0.47 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.975 ( 0.000 -4.873 -11.697) 12.672 1.032 ( 0.000 -9.705 -4.919) 10.881 1.308 ( -0.000 -4.666 6.445) 7.957 1.536 ( -0.000 -4.013 9.512) 10.323 1.659 ( 0.000 -5.882 -10.442) 11.984 1.761 ( -0.000 4.279 0.465) 4.304 1.796 ( 0.000 4.641 -2.145) 5.113 2.272 ( -0.000 -5.008 3.620) 6.179 2.548 ( -0.000 -0.902 6.481) 6.543 3.308 ( -0.000 -9.542 -0.193) 9.544 4.950 ( 0.000 -34.202 -6.824) 34.876 6.045 ( -0.000 -5.215 0.084) 5.215 6.982 ( -0.000 -17.881 12.600) 21.874 18.026 ( 0.000 1.480 -3.684) 3.970 18.863 ( 0.000 19.137 -10.555) 21.855 ======================= Grid point 162 (64/84) ======================= q-point: (-0.47 -0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.764 ( -0.374 -8.330 -9.833) 12.892 0.967 ( 6.759 -7.543 -9.838) 14.119 1.225 ( 2.551 -5.517 9.454) 11.239 1.426 ( 2.222 -6.777 9.370) 11.776 1.560 ( 2.254 -5.126 -17.122) 18.014 1.765 ( -4.073 3.832 -1.783) 5.870 1.968 ( 5.028 1.720 -2.924) 6.065 2.184 ( -0.558 -2.599 5.059) 5.715 2.531 ( -2.259 1.730 10.180) 10.570 3.150 ( 3.348 -7.532 -0.381) 8.251 4.289 ( 11.488 -32.972 -5.199) 35.301 5.949 ( 1.124 -4.353 -0.188) 4.499 6.628 ( 7.096 -18.537 14.585) 24.631 18.063 ( -2.450 3.904 -4.449) 6.405 19.199 ( -9.266 19.431 -11.310) 24.317 ======================= Grid point 183 (65/84) ======================= q-point: ( 0.23 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.133 ( 0.000 9.396 -0.000) 9.396 1.362 ( 0.000 9.380 -0.000) 9.380 1.444 ( -0.000 -1.782 0.000) 1.782 1.483 ( -0.000 -3.563 0.000) 3.563 1.530 ( -0.000 -3.979 0.000) 3.979 1.646 ( -0.000 -3.182 0.000) 3.182 1.787 ( 0.000 0.878 -0.000) 0.878 2.582 ( 0.000 0.721 -0.000) 0.721 2.587 ( -0.000 -1.483 0.000) 1.483 3.584 ( 0.000 2.956 -0.000) 2.956 5.755 ( 0.000 12.854 -0.000) 12.854 6.203 ( 0.000 1.406 -0.000) 1.406 7.577 ( -0.000 -4.163 0.000) 4.163 18.026 ( 0.000 0.822 -0.000) 0.822 18.175 ( 0.000 4.298 -0.000) 4.298 ======================= Grid point 184 (66/84) ======================= q-point: (-0.77 -0.23 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.274 ( -1.996 4.132 -0.000) 4.589 1.372 ( -1.201 -3.531 0.000) 3.729 1.416 ( 1.106 0.170 0.000) 1.119 1.449 ( 0.702 -2.808 0.000) 2.895 1.514 ( -2.101 5.942 -0.000) 6.302 1.649 ( 5.881 -4.216 0.000) 7.236 1.855 ( 3.770 1.624 0.000) 4.105 2.507 ( -1.574 -4.191 0.000) 4.477 2.545 ( -2.480 -1.797 -0.000) 3.062 3.583 ( -0.765 -2.374 0.000) 2.494 5.700 ( -14.338 -2.754 -0.000) 14.600 6.199 ( -0.299 -1.460 0.000) 1.490 7.341 ( -9.660 -7.499 -0.000) 12.229 18.025 ( -1.559 0.475 -0.000) 1.630 18.324 ( 0.066 9.478 -0.000) 9.479 ======================= Grid point 187 (67/84) ======================= q-point: (-0.77 -0.23 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.237 ( -2.616 -4.933 0.000) 5.584 1.279 ( 2.862 -2.002 0.000) 3.492 1.422 ( 3.072 -3.446 0.000) 4.616 1.504 ( -0.549 4.590 -0.000) 4.622 1.567 ( -4.830 5.989 -0.000) 7.694 1.683 ( 6.965 -5.623 0.000) 8.952 2.011 ( 6.244 3.105 0.000) 6.974 2.375 ( -1.185 -4.850 0.000) 4.993 2.414 ( -4.105 -3.853 -0.000) 5.630 3.477 ( -0.702 -5.095 0.000) 5.143 5.197 ( -18.278 -7.301 -0.000) 19.682 6.132 ( -1.014 -3.274 0.000) 3.427 6.975 ( -9.565 -5.217 -0.000) 10.895 17.990 ( -2.421 0.559 -0.000) 2.485 18.527 ( -2.938 11.410 -0.000) 11.782 ======================= Grid point 189 (68/84) ======================= q-point: ( 0.23 0.77 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.137 ( 1.229 -1.229 0.000) 1.739 1.302 ( 5.296 -5.296 0.000) 7.489 1.420 ( 3.253 -3.253 0.000) 4.601 1.542 ( -3.785 3.785 -0.000) 5.353 1.576 ( -5.224 5.224 -0.000) 7.387 1.698 ( 6.583 -6.583 0.000) 9.310 2.200 ( 2.548 -2.548 0.000) 3.603 2.244 ( -1.276 1.276 -0.000) 1.804 2.303 ( 2.038 -2.038 0.000) 2.882 3.405 ( 2.316 -2.316 0.000) 3.275 4.886 ( -5.273 5.273 -0.000) 7.457 6.072 ( 0.836 -0.836 0.000) 1.182 6.815 ( -1.833 1.833 -0.000) 2.592 17.967 ( -1.737 1.737 -0.000) 2.457 18.623 ( -8.221 8.221 -0.000) 11.626 ======================= Grid point 201 (69/84) ======================= q-point: (-0.42 -0.24 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.822 ( 0.000 -10.276 -7.170) 12.530 0.840 ( 0.000 -8.277 -11.258) 13.973 1.199 ( -0.000 -5.631 8.360) 10.080 1.400 ( -0.000 -9.308 11.071) 14.464 1.538 ( 0.000 -5.090 -19.418) 20.074 1.844 ( 0.000 3.635 -1.764) 4.040 1.876 ( 0.000 3.010 -3.112) 4.329 2.191 ( -0.000 -2.511 5.108) 5.692 2.557 ( -0.000 1.998 10.764) 10.948 3.112 ( -0.000 -8.713 0.292) 8.717 4.162 ( 0.000 -40.151 -5.471) 40.522 5.938 ( -0.000 -4.809 0.070) 4.810 6.547 ( -0.000 -23.408 14.336) 27.449 18.092 ( 0.000 4.786 -4.681) 6.694 19.302 ( 0.000 22.556 -10.615) 24.929 ======================= Grid point 202 (70/84) ======================= q-point: (-0.42 -0.24 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.622 ( 4.055 -4.055 -10.736) 12.172 0.792 ( 8.894 -8.894 -9.362) 15.680 1.122 ( 3.646 -3.646 10.157) 11.391 1.269 ( 7.381 -7.381 9.976) 14.439 1.480 ( 2.412 -2.412 -24.094) 24.334 1.842 ( -3.606 3.606 -3.031) 5.932 1.969 ( 1.519 -1.519 -4.019) 4.557 2.163 ( -0.484 0.484 4.957) 5.004 2.586 ( -3.005 3.005 13.976) 14.608 3.021 ( 4.700 -4.700 0.169) 6.648 3.651 ( 25.648 -25.648 -2.218) 36.339 5.877 ( 2.295 -2.295 -0.132) 3.248 6.251 ( 15.866 -15.866 11.427) 25.180 18.156 ( -4.255 4.255 -4.841) 7.724 19.579 ( -15.477 15.477 -6.882) 22.944 ======================= Grid point 223 (71/84) ======================= q-point: (-0.73 -0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.308 ( 0.000 6.891 -0.000) 6.891 1.385 ( -0.000 -3.016 0.000) 3.016 1.395 ( -0.000 -4.806 0.000) 4.806 1.433 ( -0.000 -5.033 0.000) 5.033 1.545 ( 0.000 7.959 -0.000) 7.959 1.582 ( -0.000 -2.548 0.000) 2.548 1.813 ( 0.000 1.067 -0.000) 1.067 2.524 ( -0.000 -4.452 0.000) 4.452 2.572 ( -0.000 -1.813 0.000) 1.813 3.591 ( -0.000 -2.361 0.000) 2.361 5.852 ( -0.000 -3.731 0.000) 3.731 6.202 ( -0.000 -1.532 0.000) 1.532 7.444 ( -0.000 -8.845 0.000) 8.845 18.042 ( 0.000 0.548 -0.000) 0.548 18.324 ( 0.000 10.138 -0.000) 10.138 ======================= Grid point 226 (72/84) ======================= q-point: (-0.73 -0.27 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.255 ( -0.656 -4.174 0.000) 4.225 1.285 ( -1.996 -5.217 0.000) 5.586 1.366 ( 2.210 -3.264 0.000) 3.942 1.454 ( 5.327 -0.775 0.000) 5.383 1.594 ( 1.136 1.354 -0.000) 1.767 1.653 ( -3.430 5.702 -0.000) 6.654 1.889 ( 5.078 1.866 0.000) 5.410 2.398 ( -0.895 -6.128 0.000) 6.193 2.484 ( -2.411 -3.902 0.000) 4.587 3.487 ( -0.286 -6.539 0.000) 6.545 5.496 ( -10.010 -16.762 0.000) 19.523 6.143 ( -0.102 -3.822 0.000) 3.823 7.139 ( -5.760 -12.076 0.000) 13.380 18.033 ( -1.617 0.502 -0.000) 1.693 18.578 ( -1.839 14.791 -0.000) 14.905 ======================= Grid point 228 (73/84) ======================= q-point: (-0.73 -0.27 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.131 ( -0.621 -4.999 0.000) 5.037 1.193 ( 4.404 -5.701 0.000) 7.204 1.359 ( 2.644 -2.632 0.000) 3.731 1.511 ( 7.262 -6.099 0.000) 9.484 1.647 ( -2.212 3.858 -0.000) 4.447 1.667 ( -3.651 3.574 -0.000) 5.109 2.079 ( 6.616 3.004 0.000) 7.266 2.274 ( 0.810 -4.552 0.000) 4.624 2.326 ( -4.053 -4.141 0.000) 5.794 3.363 ( 1.864 -5.577 0.000) 5.880 4.973 ( -3.106 -13.800 0.000) 14.146 6.059 ( 0.477 -3.506 0.000) 3.538 6.837 ( -0.411 -8.080 0.000) 8.090 18.010 ( -2.335 1.595 -0.000) 2.828 18.793 ( -7.722 13.801 -0.000) 15.815 ======================= Grid point 242 (74/84) ======================= q-point: (-0.38 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.622 ( 0.000 -8.181 -9.628) 12.634 0.645 ( 0.000 -9.403 -10.674) 14.225 1.089 ( -0.000 -4.401 9.464) 10.437 1.175 ( -0.000 -10.883 10.621) 15.207 1.456 ( 0.000 -2.689 -26.562) 26.698 1.909 ( 0.000 2.432 -3.818) 4.527 1.922 ( 0.000 1.423 -3.926) 4.176 2.177 ( -0.000 1.335 4.009) 4.226 2.625 ( -0.000 4.157 15.883) 16.418 2.965 ( -0.000 -5.012 0.977) 5.107 3.357 ( -0.000 -34.516 -0.856) 34.527 5.856 ( -0.000 -2.866 0.045) 2.866 6.064 ( -0.000 -20.457 7.384) 21.749 18.206 ( 0.000 5.271 -4.838) 7.154 19.757 ( 0.000 19.186 -2.346) 19.329 ======================= Grid point 264 (75/84) ======================= q-point: (-0.68 -0.32 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.284 ( -0.000 -5.895 0.000) 5.895 1.315 ( -0.000 -6.279 0.000) 6.279 1.334 ( -0.000 -1.924 0.000) 1.924 1.368 ( -0.000 -2.054 0.000) 2.054 1.588 ( 0.000 4.037 -0.000) 4.037 1.698 ( 0.000 6.665 -0.000) 6.665 1.825 ( 0.000 0.213 -0.000) 0.213 2.408 ( -0.000 -6.552 0.000) 6.552 2.510 ( -0.000 -3.941 0.000) 3.941 3.490 ( -0.000 -7.100 0.000) 7.100 5.601 ( -0.000 -20.128 0.000) 20.128 6.143 ( -0.000 -3.993 0.000) 3.993 7.201 ( -0.000 -14.658 0.000) 14.658 18.051 ( 0.000 0.538 -0.000) 0.538 18.598 ( 0.000 16.093 -0.000) 16.093 ======================= Grid point 266 (76/84) ======================= q-point: (-0.68 -0.32 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.139 ( 0.618 -6.780 0.000) 6.808 1.155 ( -1.436 -6.925 0.000) 7.072 1.310 ( 1.962 -2.844 0.000) 3.455 1.353 ( 7.022 -7.191 0.000) 10.051 1.689 ( -1.483 5.720 -0.000) 5.910 1.739 ( -3.605 2.825 -0.000) 4.580 1.943 ( 6.210 3.272 0.000) 7.019 2.265 ( 0.138 -6.278 0.000) 6.280 2.395 ( -2.400 -4.299 0.000) 4.924 3.327 ( 1.455 -8.441 0.000) 8.565 5.018 ( -1.301 -28.533 0.000) 28.562 6.049 ( 0.446 -4.865 0.000) 4.885 6.839 ( 0.085 -16.580 0.000) 16.580 18.056 ( -1.814 1.971 -0.000) 2.678 18.928 ( -4.845 18.356 -0.000) 18.985 ======================= Grid point 268 (77/84) ======================= q-point: ( 0.32 0.68 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.043 ( 3.075 -3.075 0.000) 4.348 1.066 ( 5.815 -5.815 0.000) 8.223 1.300 ( 3.301 -3.301 0.000) 4.668 1.352 ( 8.430 -8.430 0.000) 11.921 1.728 ( -2.738 2.738 -0.000) 3.872 1.736 ( -3.985 3.985 -0.000) 5.635 2.096 ( 2.317 -2.317 0.000) 3.276 2.195 ( 2.933 -2.933 0.000) 4.148 2.281 ( -0.636 0.636 -0.000) 0.899 3.252 ( 5.069 -5.069 0.000) 7.168 4.650 ( 16.339 -16.339 0.000) 23.106 5.994 ( 2.690 -2.690 0.000) 3.804 6.649 ( 9.515 -9.515 0.000) 13.456 18.059 ( -2.962 2.962 -0.000) 4.189 19.081 ( -13.277 13.277 -0.000) 18.776 ======================= Grid point 284 (78/84) ======================= q-point: (-0.33 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.526 ( 0.000 0.000 -11.168) 11.168 0.526 ( 0.000 0.000 -11.168) 11.168 1.039 ( -0.000 -0.000 9.779) 9.779 1.039 ( -0.000 -0.000 9.779) 9.779 1.428 ( 0.000 0.000 -29.211) 29.211 1.936 ( 0.000 0.000 -4.256) 4.256 1.936 ( 0.000 0.000 -4.256) 4.256 2.215 ( -0.000 -0.000 1.029) 1.029 2.703 ( -0.000 -0.000 20.209) 20.209 2.912 ( -0.000 -0.000 1.318) 1.318 2.912 ( -0.000 -0.000 1.318) 1.318 5.825 ( -0.000 -0.000 0.033) 0.033 5.825 ( -0.000 -0.000 0.033) 0.033 18.268 ( 0.000 0.000 -4.697) 4.697 19.983 ( -0.000 -0.000 5.826) 5.826 ======================= Grid point 306 (79/84) ======================= q-point: (-0.64 -0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.148 ( -0.000 -7.244 0.000) 7.244 1.174 ( -0.000 -7.156 0.000) 7.156 1.262 ( -0.000 -7.297 0.000) 7.297 1.287 ( -0.000 -3.374 0.000) 3.374 1.705 ( 0.000 6.161 -0.000) 6.161 1.821 ( 0.000 5.194 -0.000) 5.194 1.832 ( 0.000 0.813 -0.000) 0.813 2.264 ( -0.000 -6.882 0.000) 6.882 2.421 ( -0.000 -4.276 0.000) 4.276 3.310 ( -0.000 -9.719 0.000) 9.719 5.031 ( -0.000 -34.037 0.000) 34.037 6.044 ( -0.000 -5.214 0.000) 5.214 6.837 ( -0.000 -19.992 0.000) 19.992 18.076 ( 0.000 2.253 -0.000) 2.253 18.980 ( 0.000 20.143 -0.000) 20.143 ======================= Grid point 308 (80/84) ======================= q-point: (-0.64 -0.36 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.982 ( 1.703 -7.912 0.000) 8.093 1.013 ( -0.099 -6.383 0.000) 6.383 1.179 ( 7.629 -9.269 0.000) 12.004 1.221 ( 4.030 -6.060 0.000) 7.277 1.795 ( -3.862 3.060 -0.000) 4.927 1.804 ( -2.414 5.092 -0.000) 5.635 2.007 ( 5.238 2.251 0.000) 5.701 2.152 ( 1.249 -4.252 0.000) 4.432 2.321 ( -2.047 -2.526 0.000) 3.252 3.155 ( 3.961 -7.685 0.000) 8.645 4.347 ( 11.322 -34.546 0.000) 36.354 5.951 ( 1.361 -4.339 0.000) 4.548 6.470 ( 6.846 -18.032 0.000) 19.288 18.122 ( -2.722 4.327 -0.000) 5.112 19.315 ( -8.460 18.016 -0.000) 19.904 ======================= Grid point 349 (81/84) ======================= q-point: (-0.59 -0.41 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( -0.000 -8.449 0.000) 8.449 1.025 ( -0.000 -6.977 0.000) 6.977 1.078 ( -0.000 -10.242 0.000) 10.242 1.166 ( -0.000 -8.394 0.000) 8.394 1.830 ( 0.000 5.718 -0.000) 5.718 1.874 ( 0.000 3.230 -0.000) 3.230 1.913 ( 0.000 3.575 -0.000) 3.575 2.139 ( -0.000 -4.554 0.000) 4.554 2.344 ( -0.000 -2.942 0.000) 2.942 3.108 ( -0.000 -9.116 0.000) 9.116 4.223 ( -0.000 -42.224 0.000) 42.224 5.937 ( -0.000 -4.795 0.000) 4.795 6.394 ( -0.000 -21.652 0.000) 21.652 18.154 ( 0.000 5.113 -0.000) 5.113 19.407 ( 0.000 19.941 -0.000) 19.941 ======================= Grid point 351 (82/84) ======================= q-point: ( 0.41 0.59 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.841 ( 4.595 -4.595 0.000) 6.498 0.911 ( 2.783 -2.783 0.000) 3.935 0.983 ( 8.953 -8.953 0.000) 12.662 1.071 ( 7.556 -7.556 0.000) 10.686 1.872 ( -4.181 4.181 -0.000) 5.913 1.893 ( -3.093 3.093 -0.000) 4.375 2.017 ( 1.361 -1.361 0.000) 1.925 2.102 ( 0.325 -0.325 0.000) 0.460 2.296 ( 0.025 -0.025 0.000) 0.035 3.019 ( 5.251 -5.251 0.000) 7.426 3.672 ( 27.190 -27.190 0.000) 38.453 5.879 ( 2.390 -2.390 0.000) 3.380 6.136 ( 12.733 -12.733 0.000) 18.008 18.219 ( -4.300 4.300 -0.000) 6.082 19.636 ( -11.707 11.707 -0.000) 16.556 ======================= Grid point 393 (83/84) ======================= q-point: (-0.55 -0.45 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.814 ( -0.000 -6.998 0.000) 6.998 0.856 ( -0.000 -10.014 0.000) 10.014 0.899 ( -0.000 -4.658 0.000) 4.658 0.965 ( -0.000 -9.552 0.000) 9.552 1.923 ( 0.000 2.255 -0.000) 2.255 1.949 ( 0.000 3.363 -0.000) 3.363 1.969 ( 0.000 1.824 -0.000) 1.824 2.114 ( 0.000 3.402 -0.000) 3.402 2.300 ( -0.000 -1.314 0.000) 1.314 2.953 ( -0.000 -5.403 0.000) 5.403 3.364 ( -0.000 -37.180 0.000) 37.180 5.855 ( -0.000 -2.853 0.000) 2.853 5.993 ( -0.000 -15.209 0.000) 15.209 18.270 ( 0.000 5.179 -0.000) 5.179 19.763 ( 0.000 13.080 -0.000) 13.080 ======================= Grid point 438 (84/84) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.733 ( 0.000 0.000 -0.000) 0.000 0.733 ( 0.000 0.000 -0.000) 0.000 0.848 ( -0.000 -0.000 0.000) 0.000 0.848 ( -0.000 -0.000 0.000) 0.000 1.935 ( 0.000 0.000 -0.000) 0.000 1.988 ( 0.000 0.000 -0.000) 0.000 1.988 ( 0.000 0.000 -0.000) 0.000 2.212 ( 0.000 0.000 -0.000) 0.000 2.287 ( -0.000 -0.000 0.000) 0.000 2.895 ( 0.000 0.000 -0.000) 0.000 2.895 ( 0.000 0.000 -0.000) 0.000 5.825 ( 0.000 0.000 -0.000) 0.000 5.825 ( 0.000 0.000 -0.000) 0.000 18.330 ( 0.000 0.000 -0.000) 0.000 19.906 ( 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 3/10890 10.0 38.366 38.366 34.082 -0.000 -0.000 0.000 3/10890 20.0 10.371 10.371 12.329 -0.000 -0.000 0.000 3/10890 30.0 5.514 5.514 7.176 -0.000 -0.000 0.000 3/10890 40.0 3.705 3.705 4.984 -0.000 -0.000 0.000 3/10890 50.0 2.810 2.810 3.814 -0.000 -0.000 0.000 3/10890 60.0 2.287 2.287 3.099 -0.000 -0.000 0.000 3/10890 70.0 1.946 1.946 2.620 -0.000 -0.000 0.000 3/10890 80.0 1.704 1.704 2.278 -0.000 -0.000 0.000 3/10890 90.0 1.523 1.523 2.022 -0.000 -0.000 0.000 3/10890 100.0 1.382 1.382 1.824 -0.000 -0.000 0.000 3/10890 110.0 1.269 1.269 1.668 -0.000 -0.000 0.000 3/10890 120.0 1.178 1.178 1.543 -0.000 -0.000 0.000 3/10890 130.0 1.103 1.103 1.441 -0.000 -0.000 0.000 3/10890 140.0 1.040 1.040 1.357 -0.000 -0.000 0.000 3/10890 150.0 0.987 0.987 1.287 -0.000 -0.000 0.000 3/10890 160.0 0.942 0.942 1.229 -0.000 -0.000 0.000 3/10890 170.0 0.903 0.903 1.179 -0.000 -0.000 0.000 3/10890 180.0 0.870 0.870 1.136 -0.000 -0.000 0.000 3/10890 190.0 0.840 0.840 1.099 -0.000 -0.000 0.000 3/10890 200.0 0.814 0.814 1.066 -0.000 -0.000 0.000 3/10890 210.0 0.790 0.790 1.036 -0.000 -0.000 0.000 3/10890 220.0 0.768 0.768 1.009 -0.000 -0.000 0.000 3/10890 230.0 0.748 0.748 0.984 -0.000 -0.000 0.000 3/10890 240.0 0.730 0.730 0.962 -0.000 -0.000 0.000 3/10890 250.0 0.713 0.713 0.940 -0.000 -0.000 0.000 3/10890 260.0 0.697 0.697 0.920 -0.000 -0.000 0.000 3/10890 270.0 0.681 0.681 0.901 -0.000 -0.000 0.000 3/10890 280.0 0.667 0.667 0.883 -0.000 -0.000 0.000 3/10890 290.0 0.653 0.653 0.866 -0.000 -0.000 0.000 3/10890 300.0 0.640 0.640 0.849 -0.000 -0.000 0.000 3/10890 310.0 0.628 0.628 0.833 -0.000 -0.000 0.000 3/10890 320.0 0.615 0.615 0.818 -0.000 -0.000 0.000 3/10890 330.0 0.604 0.604 0.803 -0.000 -0.000 0.000 3/10890 340.0 0.593 0.593 0.789 -0.000 -0.000 0.000 3/10890 350.0 0.582 0.582 0.775 -0.000 -0.000 0.000 3/10890 360.0 0.571 0.571 0.762 -0.000 -0.000 0.000 3/10890 370.0 0.561 0.561 0.749 -0.000 -0.000 0.000 3/10890 380.0 0.552 0.552 0.736 -0.000 -0.000 0.000 3/10890 390.0 0.542 0.542 0.724 -0.000 -0.000 0.000 3/10890 400.0 0.533 0.533 0.712 -0.000 -0.000 0.000 3/10890 410.0 0.524 0.524 0.701 -0.000 -0.000 0.000 3/10890 420.0 0.516 0.516 0.689 -0.000 -0.000 0.000 3/10890 430.0 0.507 0.507 0.678 -0.000 -0.000 0.000 3/10890 440.0 0.499 0.499 0.668 -0.000 -0.000 0.000 3/10890 450.0 0.491 0.491 0.658 -0.000 -0.000 0.000 3/10890 460.0 0.484 0.484 0.647 -0.000 -0.000 0.000 3/10890 470.0 0.476 0.476 0.638 -0.000 -0.000 0.000 3/10890 480.0 0.469 0.469 0.628 -0.000 -0.000 0.000 3/10890 490.0 0.462 0.462 0.619 -0.000 -0.000 0.000 3/10890 500.0 0.455 0.455 0.610 -0.000 -0.000 0.000 3/10890 510.0 0.448 0.448 0.601 -0.000 -0.000 0.000 3/10890 520.0 0.442 0.442 0.592 -0.000 -0.000 0.000 3/10890 530.0 0.435 0.435 0.584 -0.000 -0.000 0.000 3/10890 540.0 0.429 0.429 0.576 -0.000 -0.000 0.000 3/10890 550.0 0.423 0.423 0.568 -0.000 -0.000 0.000 3/10890 560.0 0.417 0.417 0.560 -0.000 -0.000 0.000 3/10890 570.0 0.412 0.412 0.553 -0.000 -0.000 0.000 3/10890 580.0 0.406 0.406 0.545 -0.000 -0.000 0.000 3/10890 590.0 0.401 0.401 0.538 -0.000 -0.000 0.000 3/10890 600.0 0.395 0.395 0.531 -0.000 -0.000 0.000 3/10890 610.0 0.390 0.390 0.524 -0.000 -0.000 0.000 3/10890 620.0 0.385 0.385 0.517 -0.000 -0.000 0.000 3/10890 630.0 0.380 0.380 0.511 -0.000 -0.000 0.000 3/10890 640.0 0.376 0.376 0.504 -0.000 -0.000 0.000 3/10890 650.0 0.371 0.371 0.498 -0.000 -0.000 0.000 3/10890 660.0 0.366 0.366 0.492 -0.000 -0.000 0.000 3/10890 670.0 0.362 0.362 0.486 -0.000 -0.000 0.000 3/10890 680.0 0.358 0.358 0.480 -0.000 -0.000 0.000 3/10890 690.0 0.353 0.353 0.475 -0.000 -0.000 0.000 3/10890 700.0 0.349 0.349 0.469 -0.000 -0.000 0.000 3/10890 710.0 0.345 0.345 0.464 -0.000 -0.000 0.000 3/10890 720.0 0.341 0.341 0.458 -0.000 -0.000 0.000 3/10890 730.0 0.337 0.337 0.453 -0.000 -0.000 0.000 3/10890 740.0 0.333 0.333 0.448 -0.000 -0.000 0.000 3/10890 750.0 0.330 0.330 0.443 -0.000 -0.000 0.000 3/10890 760.0 0.326 0.326 0.438 -0.000 -0.000 0.000 3/10890 770.0 0.322 0.322 0.433 -0.000 -0.000 0.000 3/10890 780.0 0.319 0.319 0.428 -0.000 -0.000 0.000 3/10890 790.0 0.315 0.315 0.424 -0.000 -0.000 0.000 3/10890 800.0 0.312 0.312 0.419 -0.000 -0.000 0.000 3/10890 810.0 0.309 0.309 0.415 -0.000 -0.000 0.000 3/10890 820.0 0.306 0.306 0.411 -0.000 -0.000 0.000 3/10890 830.0 0.302 0.302 0.406 -0.000 -0.000 0.000 3/10890 840.0 0.299 0.299 0.402 -0.000 -0.000 0.000 3/10890 850.0 0.296 0.296 0.398 -0.000 -0.000 0.000 3/10890 860.0 0.293 0.293 0.394 -0.000 -0.000 0.000 3/10890 870.0 0.290 0.290 0.390 -0.000 -0.000 0.000 3/10890 880.0 0.287 0.287 0.386 -0.000 -0.000 0.000 3/10890 890.0 0.285 0.285 0.383 -0.000 -0.000 0.000 3/10890 900.0 0.282 0.282 0.379 -0.000 -0.000 0.000 3/10890 910.0 0.279 0.279 0.375 -0.000 -0.000 0.000 3/10890 920.0 0.277 0.277 0.372 -0.000 -0.000 0.000 3/10890 930.0 0.274 0.274 0.368 -0.000 -0.000 0.000 3/10890 940.0 0.271 0.271 0.365 -0.000 -0.000 0.000 3/10890 950.0 0.269 0.269 0.361 -0.000 -0.000 0.000 3/10890 960.0 0.266 0.266 0.358 -0.000 -0.000 0.000 3/10890 970.0 0.264 0.264 0.355 -0.000 -0.000 0.000 3/10890 980.0 0.262 0.262 0.352 -0.000 -0.000 0.000 3/10890 990.0 0.259 0.259 0.348 -0.000 -0.000 0.000 3/10890 1000.0 0.257 0.257 0.345 -0.000 -0.000 0.000 3/10890 Thermal conductivity related properties were written into "kappa-m11166.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:18:19]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|