----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 08:24:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ibam (72) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.212499405000000 6.741979800000000 4.333026214999999 b 5.212499405000000 -6.741979800000000 4.333026214999999 c 5.212499405000000 6.741979800000000 -4.333026214999999 Atomic positions (fractional): *1 Cl 0.10613034315128 0.56279857786420 0.66892892101549 35.453 2 Cl 0.89386965684872 0.43720142213580 0.33107107898451 35.453 3 Cl 0.39386965684872 0.06279857786420 0.45666823471292 35.453 4 Cl 0.60613034315128 0.93720142213580 0.54333176528708 35.453 *5 Cl 0.00397630510371 0.85102297649267 0.85499928159638 35.453 6 Cl 0.99602369489629 0.14897702350733 0.14500071840362 35.453 7 Cl 0.49602369489629 0.35102297649267 0.84704667138896 35.453 8 Cl 0.50397630510371 0.64897702350733 0.15295332861104 35.453 *9 Cl 0.28942879613365 0.78006857913114 0.06949737526479 35.453 10 Cl 0.71057120386635 0.21993142086886 0.93050262473521 35.453 11 Cl 0.21057120386635 0.28006857913114 0.49063978299749 35.453 12 Cl 0.78942879613365 0.71993142086886 0.50936021700251 35.453 *13 Pd 0.94769802965586 0.64684330407421 0.59454133373008 106.420 14 Pd 0.05230197034414 0.35315669592579 0.40545866626992 106.420 15 Pd 0.55230197034414 0.14684330407421 0.69914527441835 106.420 16 Pd 0.44769802965586 0.85315669592579 0.30085472558165 106.420 *17 Cs 0.42615405021843 0.25000000000000 0.17615405021843 132.905 18 Cs 0.07384594978157 0.25000000000000 0.82384594978157 132.905 19 Cs 0.57384594978157 0.75000000000000 0.82384594978157 132.905 20 Cs 0.92615405021843 0.75000000000000 0.17615405021843 132.905 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.424998810000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.483959600000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.666052429999999 Atomic positions (fractional): *1 Cl 0.56279857786420 0.10613034315128 0.00000000000000 35.453 > 1 2 Cl 0.43720142213580 0.89386965684872 0.00000000000000 35.453 > 2 3 Cl 0.56279857786420 0.89386965684872 0.50000000000000 35.453 > 3 4 Cl 0.43720142213580 0.10613034315128 0.50000000000000 35.453 > 4 *5 Cl 0.85102297649267 0.00397630510371 0.00000000000000 35.453 > 5 6 Cl 0.14897702350733 0.99602369489629 0.00000000000000 35.453 > 6 7 Cl 0.85102297649267 0.99602369489629 0.50000000000000 35.453 > 7 8 Cl 0.14897702350733 0.00397630510371 0.50000000000000 35.453 > 8 *9 Cl 0.28006857913114 0.78942879613365 0.50000000000000 35.453 > 9 10 Cl 0.71993142086886 0.21057120386635 0.50000000000000 35.453 > 10 11 Cl 0.28006857913114 0.21057120386635 0.00000000000000 35.453 > 11 12 Cl 0.71993142086886 0.78942879613365 0.00000000000000 35.453 > 12 13 Cl 0.06279857786420 0.60613034315128 0.50000000000000 35.453 > 1 14 Cl 0.93720142213580 0.39386965684872 0.50000000000000 35.453 > 2 15 Cl 0.06279857786420 0.39386965684872 0.00000000000000 35.453 > 3 16 Cl 0.93720142213580 0.60613034315128 0.00000000000000 35.453 > 4 17 Cl 0.35102297649267 0.50397630510371 0.50000000000000 35.453 > 5 18 Cl 0.64897702350733 0.49602369489629 0.50000000000000 35.453 > 6 19 Cl 0.35102297649267 0.49602369489629 0.00000000000000 35.453 > 7 20 Cl 0.64897702350733 0.50397630510371 0.00000000000000 35.453 > 8 21 Cl 0.78006857913114 0.28942879613365 0.00000000000000 35.453 > 9 22 Cl 0.21993142086886 0.71057120386635 0.00000000000000 35.453 > 10 23 Cl 0.78006857913114 0.71057120386635 0.50000000000000 35.453 > 11 24 Cl 0.21993142086886 0.28942879613365 0.50000000000000 35.453 > 12 *25 Pd 0.64684330407421 0.94769802965586 0.00000000000000 106.420 > 13 26 Pd 0.35315669592579 0.05230197034414 0.00000000000000 106.420 > 14 27 Pd 0.64684330407421 0.05230197034414 0.50000000000000 106.420 > 15 28 Pd 0.35315669592579 0.94769802965586 0.50000000000000 106.420 > 16 29 Pd 0.14684330407421 0.44769802965587 0.50000000000000 106.420 > 13 30 Pd 0.85315669592579 0.55230197034414 0.50000000000000 106.420 > 14 31 Pd 0.14684330407421 0.55230197034414 0.00000000000000 106.420 > 15 32 Pd 0.85315669592579 0.44769802965587 0.00000000000000 106.420 > 16 *33 Cs 0.50000000000000 0.67615405021843 0.75000000000000 132.905 > 17 34 Cs 0.50000000000000 0.32384594978157 0.75000000000000 132.905 > 18 35 Cs 0.50000000000000 0.32384594978157 0.25000000000000 132.905 > 19 36 Cs 0.50000000000000 0.67615405021843 0.25000000000000 132.905 > 20 37 Cs 0.00000000000000 0.17615405021843 0.25000000000000 132.905 > 17 38 Cs 0.00000000000000 0.82384594978157 0.25000000000000 132.905 > 18 39 Cs 0.00000000000000 0.82384594978157 0.75000000000000 132.905 > 19 40 Cs 0.00000000000000 0.17615405021843 0.75000000000000 132.905 > 20 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.424998810000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.483959600000000 0.000000000000000 c 0.000000000000000 0.000000000000000 17.332104859999998 Atomic positions (fractional): *1 Cl 0.56279857786420 0.10613034315128 0.00000000000000 35.453 > 1 2 Cl 0.56279857786420 0.10613034315128 0.50000000000000 35.453 > 1 3 Cl 0.43720142213580 0.89386965684872 0.00000000000000 35.453 > 2 4 Cl 0.43720142213580 0.89386965684872 0.50000000000000 35.453 > 2 5 Cl 0.56279857786420 0.89386965684872 0.25000000000000 35.453 > 3 6 Cl 0.56279857786420 0.89386965684872 0.75000000000000 35.453 > 3 7 Cl 0.43720142213580 0.10613034315128 0.25000000000000 35.453 > 4 8 Cl 0.43720142213580 0.10613034315128 0.75000000000000 35.453 > 4 *9 Cl 0.85102297649267 0.00397630510371 0.00000000000000 35.453 > 5 10 Cl 0.85102297649267 0.00397630510371 0.50000000000000 35.453 > 5 11 Cl 0.14897702350733 0.99602369489629 0.00000000000000 35.453 > 6 12 Cl 0.14897702350733 0.99602369489629 0.50000000000000 35.453 > 6 13 Cl 0.85102297649267 0.99602369489629 0.25000000000000 35.453 > 7 14 Cl 0.85102297649267 0.99602369489629 0.75000000000000 35.453 > 7 15 Cl 0.14897702350733 0.00397630510371 0.25000000000000 35.453 > 8 16 Cl 0.14897702350733 0.00397630510371 0.75000000000000 35.453 > 8 *17 Cl 0.28006857913114 0.78942879613365 0.25000000000000 35.453 > 9 18 Cl 0.28006857913114 0.78942879613365 0.75000000000000 35.453 > 9 19 Cl 0.71993142086886 0.21057120386635 0.25000000000000 35.453 > 10 20 Cl 0.71993142086886 0.21057120386635 0.75000000000000 35.453 > 10 21 Cl 0.28006857913114 0.21057120386635 0.00000000000000 35.453 > 11 22 Cl 0.28006857913114 0.21057120386635 0.50000000000000 35.453 > 11 23 Cl 0.71993142086886 0.78942879613365 0.00000000000000 35.453 > 12 24 Cl 0.71993142086886 0.78942879613365 0.50000000000000 35.453 > 12 25 Cl 0.06279857786420 0.60613034315128 0.25000000000000 35.453 > 1 26 Cl 0.06279857786420 0.60613034315128 0.75000000000000 35.453 > 1 27 Cl 0.93720142213580 0.39386965684872 0.25000000000000 35.453 > 2 28 Cl 0.93720142213580 0.39386965684872 0.75000000000000 35.453 > 2 29 Cl 0.06279857786420 0.39386965684872 0.00000000000000 35.453 > 3 30 Cl 0.06279857786420 0.39386965684872 0.50000000000000 35.453 > 3 31 Cl 0.93720142213580 0.60613034315128 0.00000000000000 35.453 > 4 32 Cl 0.93720142213580 0.60613034315128 0.50000000000000 35.453 > 4 33 Cl 0.35102297649267 0.50397630510371 0.25000000000000 35.453 > 5 34 Cl 0.35102297649267 0.50397630510371 0.75000000000000 35.453 > 5 35 Cl 0.64897702350733 0.49602369489629 0.25000000000000 35.453 > 6 36 Cl 0.64897702350733 0.49602369489629 0.75000000000000 35.453 > 6 37 Cl 0.35102297649267 0.49602369489629 0.00000000000000 35.453 > 7 38 Cl 0.35102297649267 0.49602369489629 0.50000000000000 35.453 > 7 39 Cl 0.64897702350733 0.50397630510371 0.00000000000000 35.453 > 8 40 Cl 0.64897702350733 0.50397630510371 0.50000000000000 35.453 > 8 41 Cl 0.78006857913114 0.28942879613365 0.00000000000000 35.453 > 9 42 Cl 0.78006857913114 0.28942879613365 0.50000000000000 35.453 > 9 43 Cl 0.21993142086886 0.71057120386635 0.00000000000000 35.453 > 10 44 Cl 0.21993142086886 0.71057120386635 0.50000000000000 35.453 > 10 45 Cl 0.78006857913114 0.71057120386635 0.25000000000000 35.453 > 11 46 Cl 0.78006857913114 0.71057120386635 0.75000000000000 35.453 > 11 47 Cl 0.21993142086886 0.28942879613365 0.25000000000000 35.453 > 12 48 Cl 0.21993142086886 0.28942879613365 0.75000000000000 35.453 > 12 *49 Pd 0.64684330407421 0.94769802965586 0.00000000000000 106.420 > 13 50 Pd 0.64684330407421 0.94769802965586 0.50000000000000 106.420 > 13 51 Pd 0.35315669592579 0.05230197034414 0.00000000000000 106.420 > 14 52 Pd 0.35315669592579 0.05230197034414 0.50000000000000 106.420 > 14 53 Pd 0.64684330407421 0.05230197034414 0.25000000000000 106.420 > 15 54 Pd 0.64684330407421 0.05230197034414 0.75000000000000 106.420 > 15 55 Pd 0.35315669592579 0.94769802965586 0.25000000000000 106.420 > 16 56 Pd 0.35315669592579 0.94769802965586 0.75000000000000 106.420 > 16 57 Pd 0.14684330407421 0.44769802965587 0.25000000000000 106.420 > 13 58 Pd 0.14684330407421 0.44769802965587 0.75000000000000 106.420 > 13 59 Pd 0.85315669592579 0.55230197034414 0.25000000000000 106.420 > 14 60 Pd 0.85315669592579 0.55230197034414 0.75000000000000 106.420 > 14 61 Pd 0.14684330407421 0.55230197034414 0.00000000000000 106.420 > 15 62 Pd 0.14684330407421 0.55230197034414 0.50000000000000 106.420 > 15 63 Pd 0.85315669592579 0.44769802965587 0.00000000000000 106.420 > 16 64 Pd 0.85315669592579 0.44769802965587 0.50000000000000 106.420 > 16 *65 Cs 0.50000000000000 0.67615405021843 0.37500000000000 132.905 > 17 66 Cs 0.50000000000000 0.67615405021843 0.87500000000000 132.905 > 17 67 Cs 0.50000000000000 0.32384594978157 0.37500000000000 132.905 > 18 68 Cs 0.50000000000000 0.32384594978157 0.87500000000000 132.905 > 18 69 Cs 0.50000000000000 0.32384594978157 0.12500000000000 132.905 > 19 70 Cs 0.50000000000000 0.32384594978157 0.62500000000000 132.905 > 19 71 Cs 0.50000000000000 0.67615405021843 0.12500000000000 132.905 > 20 72 Cs 0.50000000000000 0.67615405021843 0.62500000000000 132.905 > 20 73 Cs 0.00000000000000 0.17615405021843 0.12500000000000 132.905 > 17 74 Cs 0.00000000000000 0.17615405021843 0.62500000000000 132.905 > 17 75 Cs 0.00000000000000 0.82384594978157 0.12500000000000 132.905 > 18 76 Cs 0.00000000000000 0.82384594978157 0.62500000000000 132.905 > 18 77 Cs 0.00000000000000 0.82384594978157 0.37500000000000 132.905 > 19 78 Cs 0.00000000000000 0.82384594978157 0.87500000000000 132.905 > 19 79 Cs 0.00000000000000 0.17615405021843 0.37500000000000 132.905 > 20 80 Cs 0.00000000000000 0.17615405021843 0.87500000000000 132.905 > 20 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.4699084 0.0000000 0.0000000 0.0000000 3.7819339 0.0000000 0.0000000 0.0000000 2.5330551 -------------------------- Born effective charges -------------------------- 1 Cl -1.0012548 0.1891796 0.0000000 0.0967450 -0.8207579 0.0000000 0.0000000 0.0000000 -0.1892685 2 Cl -1.0012548 0.1891796 0.0000000 0.0967450 -0.8207579 0.0000000 0.0000000 0.0000000 -0.1892685 3 Cl -1.0012548 -0.1891796 0.0000000 -0.0967450 -0.8207579 0.0000000 0.0000000 0.0000000 -0.1892685 4 Cl -1.0012548 -0.1891796 0.0000000 -0.0967450 -0.8207579 0.0000000 0.0000000 0.0000000 -0.1892685 5 Cl -1.3643089 -0.5024450 0.0000000 -0.2206594 -0.6091391 0.0000000 0.0000000 0.0000000 -0.5772960 6 Cl -1.3643089 -0.5024450 0.0000000 -0.2206594 -0.6091391 0.0000000 0.0000000 0.0000000 -0.5772960 7 Cl -1.3643089 0.5024450 0.0000000 0.2206594 -0.6091391 0.0000000 0.0000000 0.0000000 -0.5772960 8 Cl -1.3643089 0.5024450 0.0000000 0.2206594 -0.6091391 0.0000000 0.0000000 0.0000000 -0.5772960 9 Cl -0.6347218 -0.3758274 0.0000000 -0.1913497 -1.1025461 0.0000000 0.0000000 0.0000000 -0.5739879 10 Cl -0.6347218 -0.3758274 0.0000000 -0.1913497 -1.1025461 0.0000000 0.0000000 0.0000000 -0.5739879 11 Cl -0.6347218 0.3758274 0.0000000 0.1913497 -1.1025461 0.0000000 0.0000000 0.0000000 -0.5739879 12 Cl -0.6347218 0.3758274 0.0000000 0.1913497 -1.1025461 0.0000000 0.0000000 0.0000000 -0.5739879 13 Pd 1.5687381 -0.1665464 0.0000000 -0.1912178 1.0453107 0.0000000 0.0000000 0.0000000 -0.0025406 14 Pd 1.5687381 -0.1665464 0.0000000 -0.1912178 1.0453107 0.0000000 0.0000000 0.0000000 -0.0025406 15 Pd 1.5687381 0.1665464 0.0000000 0.1912178 1.0453107 0.0000000 0.0000000 0.0000000 -0.0025406 16 Pd 1.5687381 0.1665464 0.0000000 0.1912178 1.0453107 0.0000000 0.0000000 0.0000000 -0.0025406 17 Cs 1.4315473 0.0000000 -0.0197637 0.0000000 1.4871324 0.0000000 -0.0045877 0.0000000 1.3430931 18 Cs 1.4315473 0.0000000 0.0197637 0.0000000 1.4871324 0.0000000 0.0045877 0.0000000 1.3430931 19 Cs 1.4315473 0.0000000 -0.0197637 0.0000000 1.4871324 0.0000000 -0.0045877 0.0000000 1.3430931 20 Cs 1.4315473 0.0000000 0.0197637 0.0000000 1.4871324 0.0000000 0.0045877 0.0000000 1.3430931 ---------------------------------------------------------------------------- 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: 240/240 Permutation basis: 8844/8844 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1024 Number of blocks in projector: 1024 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: 260 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 164 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 164 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 164 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 140 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 132 Use standard eigh solver. Tree of FC basis block matrices: - (1024, 999), data: False |-- (132, 132), data: True |-- (140, 138), data: True |-- (164, 159), data: True |-- (164, 159), data: True |-- (164, 159), data: True |-- (260, 252), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 320 - Time: 0.879 Solver_block: 200 / 320 - Time: 0.890 Solver_block: 300 / 320 - Time: 0.860 Solver_block: 320 / 320 - Time: 0.239 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.925 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 240/240 Permutation basis: 8844/8844 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1024 Number of blocks in projector: 1024 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: 260 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 164 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 164 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 164 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 140 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 132 Use standard eigh solver. Tree of FC basis block matrices: - (1024, 999), data: False |-- (132, 132), data: True |-- (140, 138), data: True |-- (164, 159), data: True |-- (164, 159), data: True |-- (164, 159), data: True |-- (260, 252), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 08:24:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:24:36]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ibam (72) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.212499405000000 6.741979800000000 4.333026214999999 b 5.212499405000000 -6.741979800000000 4.333026214999999 c 5.212499405000000 6.741979800000000 -4.333026214999999 Atomic positions (fractional): 1 Cl 0.10613034315128 0.56279857786420 0.66892892101549 35.453 2 Cl 0.89386965684872 0.43720142213580 0.33107107898451 35.453 3 Cl 0.39386965684872 0.06279857786420 0.45666823471292 35.453 4 Cl 0.60613034315128 0.93720142213580 0.54333176528708 35.453 5 Cl 0.00397630510371 0.85102297649267 0.85499928159638 35.453 6 Cl 0.99602369489629 0.14897702350733 0.14500071840362 35.453 7 Cl 0.49602369489629 0.35102297649267 0.84704667138896 35.453 8 Cl 0.50397630510371 0.64897702350733 0.15295332861104 35.453 9 Cl 0.28942879613365 0.78006857913114 0.06949737526479 35.453 10 Cl 0.71057120386635 0.21993142086886 0.93050262473521 35.453 11 Cl 0.21057120386635 0.28006857913114 0.49063978299749 35.453 12 Cl 0.78942879613365 0.71993142086886 0.50936021700251 35.453 13 Pd 0.94769802965586 0.64684330407421 0.59454133373008 106.420 14 Pd 0.05230197034414 0.35315669592579 0.40545866626992 106.420 15 Pd 0.55230197034414 0.14684330407421 0.69914527441835 106.420 16 Pd 0.44769802965586 0.85315669592579 0.30085472558165 106.420 17 Cs 0.42615405021843 0.25000000000000 0.17615405021843 132.905 18 Cs 0.07384594978157 0.25000000000000 0.82384594978157 132.905 19 Cs 0.57384594978157 0.75000000000000 0.82384594978157 132.905 20 Cs 0.92615405021843 0.75000000000000 0.17615405021843 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.424998810000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.483959600000000 0.000000000000000 c 0.000000000000000 0.000000000000000 17.332104859999998 Atomic positions (fractional): 1 Cl 0.56279857786420 0.10613034315128 0.00000000000000 35.453 > 1 2 Cl 0.56279857786420 0.10613034315128 0.50000000000000 35.453 > 1 3 Cl 0.43720142213580 0.89386965684872 0.00000000000000 35.453 > 3 4 Cl 0.43720142213580 0.89386965684872 0.50000000000000 35.453 > 3 5 Cl 0.56279857786420 0.89386965684872 0.25000000000000 35.453 > 5 6 Cl 0.56279857786420 0.89386965684872 0.75000000000000 35.453 > 5 7 Cl 0.43720142213580 0.10613034315128 0.25000000000000 35.453 > 7 8 Cl 0.43720142213580 0.10613034315128 0.75000000000000 35.453 > 7 9 Cl 0.85102297649267 0.00397630510371 0.00000000000000 35.453 > 9 10 Cl 0.85102297649267 0.00397630510371 0.50000000000000 35.453 > 9 11 Cl 0.14897702350733 0.99602369489629 0.00000000000000 35.453 > 11 12 Cl 0.14897702350733 0.99602369489629 0.50000000000000 35.453 > 11 13 Cl 0.85102297649267 0.99602369489629 0.25000000000000 35.453 > 13 14 Cl 0.85102297649267 0.99602369489629 0.75000000000000 35.453 > 13 15 Cl 0.14897702350733 0.00397630510371 0.25000000000000 35.453 > 15 16 Cl 0.14897702350733 0.00397630510371 0.75000000000000 35.453 > 15 17 Cl 0.28006857913114 0.78942879613365 0.25000000000000 35.453 > 17 18 Cl 0.28006857913114 0.78942879613365 0.75000000000000 35.453 > 17 19 Cl 0.71993142086886 0.21057120386635 0.25000000000000 35.453 > 19 20 Cl 0.71993142086886 0.21057120386635 0.75000000000000 35.453 > 19 21 Cl 0.28006857913114 0.21057120386635 0.00000000000000 35.453 > 21 22 Cl 0.28006857913114 0.21057120386635 0.50000000000000 35.453 > 21 23 Cl 0.71993142086886 0.78942879613365 0.00000000000000 35.453 > 23 24 Cl 0.71993142086886 0.78942879613365 0.50000000000000 35.453 > 23 25 Cl 0.06279857786420 0.60613034315128 0.25000000000000 35.453 > 1 26 Cl 0.06279857786420 0.60613034315128 0.75000000000000 35.453 > 1 27 Cl 0.93720142213580 0.39386965684872 0.25000000000000 35.453 > 3 28 Cl 0.93720142213580 0.39386965684872 0.75000000000000 35.453 > 3 29 Cl 0.06279857786420 0.39386965684872 0.00000000000000 35.453 > 5 30 Cl 0.06279857786420 0.39386965684872 0.50000000000000 35.453 > 5 31 Cl 0.93720142213580 0.60613034315128 0.00000000000000 35.453 > 7 32 Cl 0.93720142213580 0.60613034315128 0.50000000000000 35.453 > 7 33 Cl 0.35102297649267 0.50397630510371 0.25000000000000 35.453 > 9 34 Cl 0.35102297649267 0.50397630510371 0.75000000000000 35.453 > 9 35 Cl 0.64897702350733 0.49602369489629 0.25000000000000 35.453 > 11 36 Cl 0.64897702350733 0.49602369489629 0.75000000000000 35.453 > 11 37 Cl 0.35102297649267 0.49602369489629 0.00000000000000 35.453 > 13 38 Cl 0.35102297649267 0.49602369489629 0.50000000000000 35.453 > 13 39 Cl 0.64897702350733 0.50397630510371 0.00000000000000 35.453 > 15 40 Cl 0.64897702350733 0.50397630510371 0.50000000000000 35.453 > 15 41 Cl 0.78006857913114 0.28942879613365 0.00000000000000 35.453 > 17 42 Cl 0.78006857913114 0.28942879613365 0.50000000000000 35.453 > 17 43 Cl 0.21993142086886 0.71057120386635 0.00000000000000 35.453 > 19 44 Cl 0.21993142086886 0.71057120386635 0.50000000000000 35.453 > 19 45 Cl 0.78006857913114 0.71057120386635 0.25000000000000 35.453 > 21 46 Cl 0.78006857913114 0.71057120386635 0.75000000000000 35.453 > 21 47 Cl 0.21993142086886 0.28942879613365 0.25000000000000 35.453 > 23 48 Cl 0.21993142086886 0.28942879613365 0.75000000000000 35.453 > 23 49 Pd 0.64684330407421 0.94769802965586 0.00000000000000 106.420 > 49 50 Pd 0.64684330407421 0.94769802965586 0.50000000000000 106.420 > 49 51 Pd 0.35315669592579 0.05230197034414 0.00000000000000 106.420 > 51 52 Pd 0.35315669592579 0.05230197034414 0.50000000000000 106.420 > 51 53 Pd 0.64684330407421 0.05230197034414 0.25000000000000 106.420 > 53 54 Pd 0.64684330407421 0.05230197034414 0.75000000000000 106.420 > 53 55 Pd 0.35315669592579 0.94769802965586 0.25000000000000 106.420 > 55 56 Pd 0.35315669592579 0.94769802965586 0.75000000000000 106.420 > 55 57 Pd 0.14684330407421 0.44769802965587 0.25000000000000 106.420 > 49 58 Pd 0.14684330407421 0.44769802965587 0.75000000000000 106.420 > 49 59 Pd 0.85315669592579 0.55230197034414 0.25000000000000 106.420 > 51 60 Pd 0.85315669592579 0.55230197034414 0.75000000000000 106.420 > 51 61 Pd 0.14684330407421 0.55230197034414 0.00000000000000 106.420 > 53 62 Pd 0.14684330407421 0.55230197034414 0.50000000000000 106.420 > 53 63 Pd 0.85315669592579 0.44769802965587 0.00000000000000 106.420 > 55 64 Pd 0.85315669592579 0.44769802965587 0.50000000000000 106.420 > 55 65 Cs 0.50000000000000 0.67615405021843 0.37500000000000 132.905 > 65 66 Cs 0.50000000000000 0.67615405021843 0.87500000000000 132.905 > 65 67 Cs 0.50000000000000 0.32384594978157 0.37500000000000 132.905 > 67 68 Cs 0.50000000000000 0.32384594978157 0.87500000000000 132.905 > 67 69 Cs 0.50000000000000 0.32384594978157 0.12500000000000 132.905 > 69 70 Cs 0.50000000000000 0.32384594978157 0.62500000000000 132.905 > 69 71 Cs 0.50000000000000 0.67615405021843 0.12500000000000 132.905 > 71 72 Cs 0.50000000000000 0.67615405021843 0.62500000000000 132.905 > 71 73 Cs 0.00000000000000 0.17615405021843 0.12500000000000 132.905 > 65 74 Cs 0.00000000000000 0.17615405021843 0.62500000000000 132.905 > 65 75 Cs 0.00000000000000 0.82384594978157 0.12500000000000 132.905 > 67 76 Cs 0.00000000000000 0.82384594978157 0.62500000000000 132.905 > 67 77 Cs 0.00000000000000 0.82384594978157 0.37500000000000 132.905 > 69 78 Cs 0.00000000000000 0.82384594978157 0.87500000000000 132.905 > 69 79 Cs 0.00000000000000 0.17615405021843 0.37500000000000 132.905 > 71 80 Cs 0.00000000000000 0.17615405021843 0.87500000000000 132.905 > 71 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.4699084 0.0000000 0.0000000 0.0000000 3.7819339 0.0000000 0.0000000 0.0000000 2.5330551 -------------------------- Born effective charges -------------------------- 1 Cl -1.0012548 0.1891796 0.0000000 0.0967450 -0.8207579 0.0000000 0.0000000 0.0000000 -0.1892685 2 Cl -1.0012548 0.1891796 0.0000000 0.0967450 -0.8207579 0.0000000 0.0000000 0.0000000 -0.1892685 3 Cl -1.0012548 -0.1891796 0.0000000 -0.0967450 -0.8207579 0.0000000 0.0000000 0.0000000 -0.1892685 4 Cl -1.0012548 -0.1891796 0.0000000 -0.0967450 -0.8207579 0.0000000 0.0000000 0.0000000 -0.1892685 5 Cl -1.3643089 -0.5024450 0.0000000 -0.2206594 -0.6091391 0.0000000 0.0000000 0.0000000 -0.5772960 6 Cl -1.3643089 -0.5024450 0.0000000 -0.2206594 -0.6091391 0.0000000 0.0000000 0.0000000 -0.5772960 7 Cl -1.3643089 0.5024450 0.0000000 0.2206594 -0.6091391 0.0000000 0.0000000 0.0000000 -0.5772960 8 Cl -1.3643089 0.5024450 0.0000000 0.2206594 -0.6091391 0.0000000 0.0000000 0.0000000 -0.5772960 9 Cl -0.6347218 -0.3758274 0.0000000 -0.1913497 -1.1025461 0.0000000 0.0000000 0.0000000 -0.5739879 10 Cl -0.6347218 -0.3758274 0.0000000 -0.1913497 -1.1025461 0.0000000 0.0000000 0.0000000 -0.5739879 11 Cl -0.6347218 0.3758274 0.0000000 0.1913497 -1.1025461 0.0000000 0.0000000 0.0000000 -0.5739879 12 Cl -0.6347218 0.3758274 0.0000000 0.1913497 -1.1025461 0.0000000 0.0000000 0.0000000 -0.5739879 13 Pd 1.5687381 -0.1665464 0.0000000 -0.1912178 1.0453107 0.0000000 0.0000000 0.0000000 -0.0025406 14 Pd 1.5687381 -0.1665464 0.0000000 -0.1912178 1.0453107 0.0000000 0.0000000 0.0000000 -0.0025406 15 Pd 1.5687381 0.1665464 0.0000000 0.1912178 1.0453107 0.0000000 0.0000000 0.0000000 -0.0025406 16 Pd 1.5687381 0.1665464 0.0000000 0.1912178 1.0453107 0.0000000 0.0000000 0.0000000 -0.0025406 17 Cs 1.4315473 0.0000000 -0.0197637 0.0000000 1.4871324 0.0000000 -0.0045877 0.0000000 1.3430931 18 Cs 1.4315473 0.0000000 0.0197637 0.0000000 1.4871324 0.0000000 0.0045877 0.0000000 1.3430931 19 Cs 1.4315473 0.0000000 -0.0197637 0.0000000 1.4871324 0.0000000 -0.0045877 0.0000000 1.3430931 20 Cs 1.4315473 0.0000000 0.0197637 0.0000000 1.4871324 0.0000000 0.0045877 0.0000000 1.3430931 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (yxy) 0.00000001 (yxy) 0.00000001 (yyx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xy) 0.00000000 (xy) 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 2026-01-08 08:24:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:24:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ibam (72) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.212499405000000 6.741979800000000 4.333026214999999 b 5.212499405000000 -6.741979800000000 4.333026214999999 c 5.212499405000000 6.741979800000000 -4.333026214999999 Atomic positions (fractional): 1 Cl 0.10613034315128 0.56279857786420 0.66892892101549 35.453 2 Cl 0.89386965684872 0.43720142213580 0.33107107898451 35.453 3 Cl 0.39386965684872 0.06279857786420 0.45666823471292 35.453 4 Cl 0.60613034315128 0.93720142213580 0.54333176528708 35.453 5 Cl 0.00397630510371 0.85102297649267 0.85499928159638 35.453 6 Cl 0.99602369489629 0.14897702350733 0.14500071840362 35.453 7 Cl 0.49602369489629 0.35102297649267 0.84704667138896 35.453 8 Cl 0.50397630510371 0.64897702350733 0.15295332861104 35.453 9 Cl 0.28942879613365 0.78006857913114 0.06949737526479 35.453 10 Cl 0.71057120386635 0.21993142086886 0.93050262473521 35.453 11 Cl 0.21057120386635 0.28006857913114 0.49063978299749 35.453 12 Cl 0.78942879613365 0.71993142086886 0.50936021700251 35.453 13 Pd 0.94769802965586 0.64684330407421 0.59454133373008 106.420 14 Pd 0.05230197034414 0.35315669592579 0.40545866626992 106.420 15 Pd 0.55230197034414 0.14684330407421 0.69914527441835 106.420 16 Pd 0.44769802965586 0.85315669592579 0.30085472558165 106.420 17 Cs 0.42615405021843 0.25000000000000 0.17615405021843 132.905 18 Cs 0.07384594978157 0.25000000000000 0.82384594978157 132.905 19 Cs 0.57384594978157 0.75000000000000 0.82384594978157 132.905 20 Cs 0.92615405021843 0.75000000000000 0.17615405021843 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.424998810000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.483959600000000 0.000000000000000 c 0.000000000000000 0.000000000000000 17.332104859999998 Atomic positions (fractional): 1 Cl 0.56279857786420 0.10613034315128 0.00000000000000 35.453 > 1 2 Cl 0.56279857786420 0.10613034315128 0.50000000000000 35.453 > 1 3 Cl 0.43720142213580 0.89386965684872 0.00000000000000 35.453 > 3 4 Cl 0.43720142213580 0.89386965684872 0.50000000000000 35.453 > 3 5 Cl 0.56279857786420 0.89386965684872 0.25000000000000 35.453 > 5 6 Cl 0.56279857786420 0.89386965684872 0.75000000000000 35.453 > 5 7 Cl 0.43720142213580 0.10613034315128 0.25000000000000 35.453 > 7 8 Cl 0.43720142213580 0.10613034315128 0.75000000000000 35.453 > 7 9 Cl 0.85102297649267 0.00397630510371 0.00000000000000 35.453 > 9 10 Cl 0.85102297649267 0.00397630510371 0.50000000000000 35.453 > 9 11 Cl 0.14897702350733 0.99602369489629 0.00000000000000 35.453 > 11 12 Cl 0.14897702350733 0.99602369489629 0.50000000000000 35.453 > 11 13 Cl 0.85102297649267 0.99602369489629 0.25000000000000 35.453 > 13 14 Cl 0.85102297649267 0.99602369489629 0.75000000000000 35.453 > 13 15 Cl 0.14897702350733 0.00397630510371 0.25000000000000 35.453 > 15 16 Cl 0.14897702350733 0.00397630510371 0.75000000000000 35.453 > 15 17 Cl 0.28006857913114 0.78942879613365 0.25000000000000 35.453 > 17 18 Cl 0.28006857913114 0.78942879613365 0.75000000000000 35.453 > 17 19 Cl 0.71993142086886 0.21057120386635 0.25000000000000 35.453 > 19 20 Cl 0.71993142086886 0.21057120386635 0.75000000000000 35.453 > 19 21 Cl 0.28006857913114 0.21057120386635 0.00000000000000 35.453 > 21 22 Cl 0.28006857913114 0.21057120386635 0.50000000000000 35.453 > 21 23 Cl 0.71993142086886 0.78942879613365 0.00000000000000 35.453 > 23 24 Cl 0.71993142086886 0.78942879613365 0.50000000000000 35.453 > 23 25 Cl 0.06279857786420 0.60613034315128 0.25000000000000 35.453 > 1 26 Cl 0.06279857786420 0.60613034315128 0.75000000000000 35.453 > 1 27 Cl 0.93720142213580 0.39386965684872 0.25000000000000 35.453 > 3 28 Cl 0.93720142213580 0.39386965684872 0.75000000000000 35.453 > 3 29 Cl 0.06279857786420 0.39386965684872 0.00000000000000 35.453 > 5 30 Cl 0.06279857786420 0.39386965684872 0.50000000000000 35.453 > 5 31 Cl 0.93720142213580 0.60613034315128 0.00000000000000 35.453 > 7 32 Cl 0.93720142213580 0.60613034315128 0.50000000000000 35.453 > 7 33 Cl 0.35102297649267 0.50397630510371 0.25000000000000 35.453 > 9 34 Cl 0.35102297649267 0.50397630510371 0.75000000000000 35.453 > 9 35 Cl 0.64897702350733 0.49602369489629 0.25000000000000 35.453 > 11 36 Cl 0.64897702350733 0.49602369489629 0.75000000000000 35.453 > 11 37 Cl 0.35102297649267 0.49602369489629 0.00000000000000 35.453 > 13 38 Cl 0.35102297649267 0.49602369489629 0.50000000000000 35.453 > 13 39 Cl 0.64897702350733 0.50397630510371 0.00000000000000 35.453 > 15 40 Cl 0.64897702350733 0.50397630510371 0.50000000000000 35.453 > 15 41 Cl 0.78006857913114 0.28942879613365 0.00000000000000 35.453 > 17 42 Cl 0.78006857913114 0.28942879613365 0.50000000000000 35.453 > 17 43 Cl 0.21993142086886 0.71057120386635 0.00000000000000 35.453 > 19 44 Cl 0.21993142086886 0.71057120386635 0.50000000000000 35.453 > 19 45 Cl 0.78006857913114 0.71057120386635 0.25000000000000 35.453 > 21 46 Cl 0.78006857913114 0.71057120386635 0.75000000000000 35.453 > 21 47 Cl 0.21993142086886 0.28942879613365 0.25000000000000 35.453 > 23 48 Cl 0.21993142086886 0.28942879613365 0.75000000000000 35.453 > 23 49 Pd 0.64684330407421 0.94769802965586 0.00000000000000 106.420 > 49 50 Pd 0.64684330407421 0.94769802965586 0.50000000000000 106.420 > 49 51 Pd 0.35315669592579 0.05230197034414 0.00000000000000 106.420 > 51 52 Pd 0.35315669592579 0.05230197034414 0.50000000000000 106.420 > 51 53 Pd 0.64684330407421 0.05230197034414 0.25000000000000 106.420 > 53 54 Pd 0.64684330407421 0.05230197034414 0.75000000000000 106.420 > 53 55 Pd 0.35315669592579 0.94769802965586 0.25000000000000 106.420 > 55 56 Pd 0.35315669592579 0.94769802965586 0.75000000000000 106.420 > 55 57 Pd 0.14684330407421 0.44769802965587 0.25000000000000 106.420 > 49 58 Pd 0.14684330407421 0.44769802965587 0.75000000000000 106.420 > 49 59 Pd 0.85315669592579 0.55230197034414 0.25000000000000 106.420 > 51 60 Pd 0.85315669592579 0.55230197034414 0.75000000000000 106.420 > 51 61 Pd 0.14684330407421 0.55230197034414 0.00000000000000 106.420 > 53 62 Pd 0.14684330407421 0.55230197034414 0.50000000000000 106.420 > 53 63 Pd 0.85315669592579 0.44769802965587 0.00000000000000 106.420 > 55 64 Pd 0.85315669592579 0.44769802965587 0.50000000000000 106.420 > 55 65 Cs 0.50000000000000 0.67615405021843 0.37500000000000 132.905 > 65 66 Cs 0.50000000000000 0.67615405021843 0.87500000000000 132.905 > 65 67 Cs 0.50000000000000 0.32384594978157 0.37500000000000 132.905 > 67 68 Cs 0.50000000000000 0.32384594978157 0.87500000000000 132.905 > 67 69 Cs 0.50000000000000 0.32384594978157 0.12500000000000 132.905 > 69 70 Cs 0.50000000000000 0.32384594978157 0.62500000000000 132.905 > 69 71 Cs 0.50000000000000 0.67615405021843 0.12500000000000 132.905 > 71 72 Cs 0.50000000000000 0.67615405021843 0.62500000000000 132.905 > 71 73 Cs 0.00000000000000 0.17615405021843 0.12500000000000 132.905 > 65 74 Cs 0.00000000000000 0.17615405021843 0.62500000000000 132.905 > 65 75 Cs 0.00000000000000 0.82384594978157 0.12500000000000 132.905 > 67 76 Cs 0.00000000000000 0.82384594978157 0.62500000000000 132.905 > 67 77 Cs 0.00000000000000 0.82384594978157 0.37500000000000 132.905 > 69 78 Cs 0.00000000000000 0.82384594978157 0.87500000000000 132.905 > 69 79 Cs 0.00000000000000 0.17615405021843 0.37500000000000 132.905 > 71 80 Cs 0.00000000000000 0.17615405021843 0.87500000000000 132.905 > 71 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.4699084 0.0000000 0.0000000 0.0000000 3.7819339 0.0000000 0.0000000 0.0000000 2.5330551 -------------------------- Born effective charges -------------------------- 1 Cl -1.0012548 0.1891796 0.0000000 0.0967450 -0.8207579 0.0000000 0.0000000 0.0000000 -0.1892685 2 Cl -1.0012548 0.1891796 0.0000000 0.0967450 -0.8207579 0.0000000 0.0000000 0.0000000 -0.1892685 3 Cl -1.0012548 -0.1891796 0.0000000 -0.0967450 -0.8207579 0.0000000 0.0000000 0.0000000 -0.1892685 4 Cl -1.0012548 -0.1891796 0.0000000 -0.0967450 -0.8207579 0.0000000 0.0000000 0.0000000 -0.1892685 5 Cl -1.3643089 -0.5024450 0.0000000 -0.2206594 -0.6091391 0.0000000 0.0000000 0.0000000 -0.5772960 6 Cl -1.3643089 -0.5024450 0.0000000 -0.2206594 -0.6091391 0.0000000 0.0000000 0.0000000 -0.5772960 7 Cl -1.3643089 0.5024450 0.0000000 0.2206594 -0.6091391 0.0000000 0.0000000 0.0000000 -0.5772960 8 Cl -1.3643089 0.5024450 0.0000000 0.2206594 -0.6091391 0.0000000 0.0000000 0.0000000 -0.5772960 9 Cl -0.6347218 -0.3758274 0.0000000 -0.1913497 -1.1025461 0.0000000 0.0000000 0.0000000 -0.5739879 10 Cl -0.6347218 -0.3758274 0.0000000 -0.1913497 -1.1025461 0.0000000 0.0000000 0.0000000 -0.5739879 11 Cl -0.6347218 0.3758274 0.0000000 0.1913497 -1.1025461 0.0000000 0.0000000 0.0000000 -0.5739879 12 Cl -0.6347218 0.3758274 0.0000000 0.1913497 -1.1025461 0.0000000 0.0000000 0.0000000 -0.5739879 13 Pd 1.5687381 -0.1665464 0.0000000 -0.1912178 1.0453107 0.0000000 0.0000000 0.0000000 -0.0025406 14 Pd 1.5687381 -0.1665464 0.0000000 -0.1912178 1.0453107 0.0000000 0.0000000 0.0000000 -0.0025406 15 Pd 1.5687381 0.1665464 0.0000000 0.1912178 1.0453107 0.0000000 0.0000000 0.0000000 -0.0025406 16 Pd 1.5687381 0.1665464 0.0000000 0.1912178 1.0453107 0.0000000 0.0000000 0.0000000 -0.0025406 17 Cs 1.4315473 0.0000000 -0.0197637 0.0000000 1.4871324 0.0000000 -0.0045877 0.0000000 1.3430931 18 Cs 1.4315473 0.0000000 0.0197637 0.0000000 1.4871324 0.0000000 0.0045877 0.0000000 1.3430931 19 Cs 1.4315473 0.0000000 -0.0197637 0.0000000 1.4871324 0.0000000 -0.0045877 0.0000000 1.3430931 20 Cs 1.4315473 0.0000000 0.0197637 0.0000000 1.4871324 0.0000000 0.0045877 0.0000000 1.3430931 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (yxy) 0.00000001 (yxy) 0.00000001 (yyx) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 2 120 ] Grid generation matrix: [ 0 5 5 ] [ 4 0 4 ] [ 6 6 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: 0.49, Number of G-points: 311, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/54) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.375 ( 0.000 0.000 0.000) 0.000 0.645 ( 0.000 0.000 0.000) 0.000 0.665 ( 0.000 0.000 0.000) 0.000 0.971 ( 0.000 0.000 0.000) 0.000 1.119 ( 0.000 0.000 0.000) 0.000 1.128 ( 0.000 0.000 0.000) 0.000 1.159 ( 0.000 0.000 0.000) 0.000 1.269 ( 0.000 0.000 0.000) 0.000 1.300 ( 0.000 0.000 0.000) 0.000 1.306 ( 0.000 0.000 0.000) 0.000 1.410 ( 0.000 0.000 0.000) 0.000 1.463 ( 0.000 0.000 0.000) 0.000 1.522 ( 0.000 0.000 0.000) 0.000 1.528 ( 0.000 0.000 0.000) 0.000 1.562 ( 0.000 0.000 0.000) 0.000 1.666 ( 0.000 0.000 0.000) 0.000 1.796 ( 0.000 0.000 0.000) 0.000 1.904 ( 0.000 0.000 0.000) 0.000 1.932 ( 0.000 0.000 0.000) 0.000 1.937 ( 0.000 0.000 0.000) 0.000 1.977 ( 0.000 0.000 0.000) 0.000 2.023 ( 0.000 0.000 0.000) 0.000 2.149 ( 0.000 0.000 0.000) 0.000 2.579 ( 0.000 0.000 0.000) 0.000 2.791 ( 0.000 0.000 0.000) 0.000 3.201 ( 0.000 0.000 0.000) 0.000 3.270 ( 0.000 0.000 0.000) 0.000 3.360 ( 0.000 0.000 0.000) 0.000 3.434 ( 0.000 0.000 0.000) 0.000 3.462 ( 0.000 0.000 0.000) 0.000 3.605 ( 0.000 0.000 0.000) 0.000 3.805 ( 0.000 0.000 0.000) 0.000 3.819 ( 0.000 0.000 0.000) 0.000 4.311 ( 0.000 0.000 0.000) 0.000 4.426 ( 0.000 0.000 0.000) 0.000 4.438 ( 0.000 0.000 0.000) 0.000 4.461 ( 0.000 0.000 0.000) 0.000 4.904 ( 0.000 0.000 0.000) 0.000 5.114 ( 0.000 0.000 0.000) 0.000 5.319 ( 0.000 0.000 0.000) 0.000 5.336 ( 0.000 0.000 0.000) 0.000 8.084 ( 0.000 0.000 0.000) 0.000 8.257 ( 0.000 0.000 0.000) 0.000 8.335 ( 0.000 0.000 0.000) 0.000 8.336 ( 0.000 0.000 0.000) 0.000 9.077 ( 0.000 0.000 0.000) 0.000 9.157 ( 0.000 0.000 0.000) 0.000 9.290 ( 0.000 0.000 0.000) 0.000 9.324 ( 0.000 0.000 0.000) 0.000 10.174 ( 0.000 0.000 0.000) 0.000 10.177 ( 0.000 0.000 0.000) 0.000 10.225 ( 0.000 0.000 0.000) 0.000 10.266 ( 0.000 0.000 0.000) 0.000 10.306 ( 0.000 0.000 0.000) 0.000 10.390 ( 0.000 0.000 0.000) 0.000 10.710 ( 0.000 0.000 0.000) 0.000 10.773 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/54) ======================= q-point: ( 0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.468 ( -0.000 -1.777 -0.012) 1.777 0.468 ( 0.000 1.777 0.012) 1.777 0.709 ( -0.000 -7.879 -1.374) 7.998 0.709 ( 0.000 7.879 1.374) 7.998 0.900 ( -0.000 -5.206 -5.596) 7.643 0.900 ( 0.000 5.206 5.596) 7.643 1.005 ( -0.000 1.335 -4.160) 4.369 1.005 ( 0.000 -1.335 4.160) 4.369 1.229 ( -0.000 -3.349 -6.267) 7.106 1.229 ( 0.000 3.349 6.267) 7.106 1.302 ( -0.000 -2.904 -3.529) 4.570 1.302 ( 0.000 2.904 3.529) 4.570 1.337 ( -0.000 -3.319 -0.610) 3.375 1.337 ( 0.000 3.319 0.610) 3.375 1.474 ( 0.000 2.669 -3.307) 4.250 1.474 ( -0.000 -2.669 3.307) 4.250 1.573 ( -0.000 -0.037 -2.714) 2.714 1.573 ( 0.000 0.037 2.714) 2.714 1.644 ( -0.000 -6.125 2.357) 6.563 1.644 ( 0.000 6.125 -2.357) 6.563 1.853 ( -0.000 -5.608 -0.685) 5.650 1.853 ( 0.000 5.608 0.685) 5.650 1.958 ( -0.000 -0.229 -1.944) 1.957 1.958 ( 0.000 0.229 1.944) 1.957 2.285 ( -0.000 -7.644 -0.550) 7.664 2.285 ( 0.000 7.644 0.550) 7.664 2.756 ( -0.000 -1.784 -1.906) 2.611 2.756 ( 0.000 1.784 1.906) 2.611 3.208 ( -0.000 -1.100 0.112) 1.106 3.208 ( 0.000 1.100 -0.112) 1.106 3.386 ( -0.000 -0.706 -0.534) 0.886 3.386 ( 0.000 0.706 0.534) 0.886 3.545 ( -0.000 -3.445 0.358) 3.464 3.545 ( 0.000 3.445 -0.358) 3.464 3.803 ( -0.000 -1.007 0.454) 1.105 3.803 ( 0.000 1.007 -0.454) 1.105 4.365 ( -0.000 -2.506 0.062) 2.507 4.365 ( 0.000 2.506 -0.062) 2.507 4.482 ( -0.000 -2.414 0.580) 2.483 4.482 ( 0.000 2.414 -0.580) 2.483 4.973 ( -0.000 -2.357 -1.263) 2.675 4.973 ( 0.000 2.357 1.263) 2.675 5.332 ( -0.000 -0.744 0.350) 0.822 5.332 ( 0.000 0.744 -0.350) 0.822 8.158 ( -0.000 -3.260 -0.231) 3.269 8.158 ( 0.000 3.260 0.231) 3.269 8.340 ( -0.000 -0.011 -0.007) 0.013 8.340 ( 0.000 0.011 0.007) 0.013 9.103 ( -0.000 -1.311 -0.098) 1.314 9.103 ( 0.000 1.311 0.098) 1.314 9.324 ( -0.000 -0.294 -0.122) 0.318 9.324 ( 0.000 0.294 0.122) 0.318 10.173 ( -0.000 -0.640 0.143) 0.656 10.173 ( 0.000 0.640 -0.143) 0.656 10.283 ( -0.000 -0.464 -0.655) 0.803 10.283 ( 0.000 0.464 0.655) 0.803 10.362 ( -0.000 -3.326 1.130) 3.512 10.362 ( 0.000 3.326 -1.130) 3.512 10.745 ( -0.000 -0.208 -0.746) 0.775 10.745 ( 0.000 0.208 0.746) 0.775 ======================= Grid point 3 (3/54) ======================= q-point: (-0.24 0.41 -0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.374 ( 2.641 -3.510 6.265) 7.652 0.442 ( 0.742 -1.538 2.079) 2.690 0.611 ( 5.473 -0.229 1.823) 5.773 0.704 ( 5.112 6.073 5.009) 9.387 0.851 ( 3.963 -0.389 3.001) 4.986 0.913 ( -2.157 1.660 1.086) 2.931 0.967 ( -2.243 3.344 0.199) 4.032 0.999 ( -2.082 3.571 0.193) 4.138 1.122 ( -0.493 -6.223 0.169) 6.245 1.186 ( 0.496 0.000 -1.924) 1.987 1.254 ( 6.554 -2.422 0.366) 6.997 1.275 ( 2.605 -4.907 0.341) 5.566 1.374 ( 0.518 0.853 -0.850) 1.311 1.527 ( 3.273 -0.850 -1.668) 3.770 1.549 ( 1.381 1.042 0.557) 1.817 1.575 ( -0.174 1.239 1.317) 1.817 1.638 ( 0.073 -7.843 0.737) 7.878 1.777 ( -2.476 3.695 0.831) 4.525 1.825 ( 4.406 2.790 0.033) 5.215 1.882 ( 1.974 -0.412 -0.932) 2.221 1.917 ( 2.028 0.753 0.309) 2.185 1.925 ( -3.054 -0.194 0.071) 3.061 1.994 ( 2.814 -0.375 -0.176) 2.845 2.050 ( -1.785 -2.912 1.792) 3.857 2.131 ( 3.654 2.949 -1.467) 4.919 2.217 ( 4.398 -0.031 -1.032) 4.517 2.619 ( 1.019 -0.435 1.128) 1.581 2.721 ( -1.556 -0.047 -0.135) 1.562 3.208 ( 2.137 -2.256 0.022) 3.108 3.319 ( 1.672 1.595 -0.267) 2.326 3.353 ( -6.167 -1.617 -0.167) 6.377 3.385 ( 0.201 -0.014 0.173) 0.266 3.428 ( -0.280 0.364 -0.166) 0.489 3.459 ( -4.947 2.550 -0.351) 5.577 3.814 ( -0.421 0.401 0.808) 0.996 3.855 ( 1.292 -0.176 -0.167) 1.314 4.178 ( -3.198 -0.530 0.120) 3.244 4.212 ( -4.030 0.156 -0.195) 4.038 4.423 ( -1.057 0.336 0.807) 1.371 4.449 ( -0.112 -0.182 -0.133) 0.251 4.947 ( 0.911 -0.072 0.073) 0.917 4.998 ( -2.344 0.153 -0.354) 2.376 5.297 ( -0.288 0.303 0.154) 0.445 5.340 ( -0.236 -0.056 -0.458) 0.518 8.202 ( 3.847 -0.735 0.098) 3.918 8.262 ( -0.171 0.692 -0.080) 0.718 8.294 ( -1.437 0.672 0.122) 1.591 8.309 ( -0.964 -0.181 -0.257) 1.014 9.051 ( -0.500 -0.059 0.122) 0.518 9.075 ( -1.009 -0.005 -0.230) 1.035 9.394 ( 2.144 -0.403 0.079) 2.183 9.425 ( 1.332 0.052 -0.284) 1.363 10.189 ( 0.321 -0.451 0.088) 0.561 10.210 ( -0.375 -1.275 -0.152) 1.338 10.271 ( 0.014 1.258 0.177) 1.270 10.280 ( 1.102 0.196 -0.169) 1.132 10.398 ( -0.202 0.879 0.362) 0.972 10.491 ( -0.594 0.493 -2.005) 2.148 10.653 ( -0.963 -0.375 0.495) 1.146 10.756 ( -0.211 0.238 -1.361) 1.397 ======================= Grid point 4 (4/54) ======================= q-point: ( 0.26 -0.59 -0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.480 ( -0.611 -0.870 -1.605) 1.925 0.502 ( -1.296 -0.919 -1.405) 2.121 0.725 ( 0.002 -0.017 -6.477) 6.477 0.851 ( 4.776 -0.664 2.150) 5.280 0.881 ( -0.938 -2.646 -3.758) 4.691 0.931 ( 1.392 0.022 -2.579) 2.931 0.963 ( 2.244 -0.167 0.268) 2.266 1.006 ( -6.051 -0.552 1.000) 6.158 1.123 ( -1.666 -0.757 -0.374) 1.867 1.189 ( -1.470 2.021 2.059) 3.238 1.225 ( -0.535 0.270 -2.385) 2.459 1.340 ( 0.404 -3.898 -0.391) 3.938 1.411 ( -1.993 0.690 3.187) 3.822 1.463 ( 3.728 0.961 0.311) 3.862 1.562 ( -0.603 1.087 -0.330) 1.286 1.588 ( -1.412 -1.532 3.071) 3.711 1.716 ( 3.041 1.486 -3.096) 4.587 1.772 ( -1.139 1.158 -2.180) 2.719 1.806 ( 5.843 2.099 2.639) 6.746 1.848 ( 7.768 -2.328 -2.145) 8.388 1.889 ( -0.137 2.279 1.220) 2.589 1.923 ( 3.610 -0.496 -0.687) 3.708 1.959 ( 2.304 -1.077 1.196) 2.811 2.066 ( -0.377 0.125 0.903) 0.986 2.116 ( 3.749 0.506 -1.624) 4.117 2.210 ( -0.746 0.552 0.450) 1.031 2.678 ( -2.652 -1.270 -1.087) 3.135 2.708 ( -1.277 -0.181 1.171) 1.742 3.223 ( 1.974 2.157 0.469) 2.961 3.312 ( 5.623 -1.747 0.271) 5.894 3.346 ( -10.373 1.333 0.086) 10.459 3.396 ( -0.720 -0.309 -0.142) 0.796 3.409 ( 0.605 0.170 -0.125) 0.641 3.438 ( -2.478 -1.351 -0.336) 2.842 3.815 ( 1.463 0.315 -1.064) 1.836 3.859 ( 0.518 -0.195 0.275) 0.618 4.193 ( -3.922 0.100 -0.093) 3.924 4.195 ( -3.245 0.257 0.153) 3.259 4.423 ( 0.207 0.219 -0.681) 0.745 4.460 ( -1.647 -0.452 0.144) 1.714 4.955 ( 0.785 0.606 -0.026) 0.992 4.970 ( -0.441 -0.064 -0.170) 0.477 5.309 ( -0.814 -0.461 -0.278) 0.976 5.324 ( 0.058 0.175 0.636) 0.663 8.210 ( 3.819 1.095 0.121) 3.974 8.255 ( 0.591 -1.293 -0.109) 1.426 8.285 ( -1.779 -0.077 -0.299) 1.805 8.315 ( -1.311 -0.154 0.376) 1.372 9.060 ( -1.033 -0.187 -0.170) 1.063 9.066 ( -0.581 0.141 0.277) 0.659 9.406 ( 1.834 0.209 0.091) 1.848 9.409 ( 1.536 0.203 0.093) 1.552 10.193 ( 0.262 1.175 -0.179) 1.218 10.199 ( 0.426 0.626 0.033) 0.757 10.253 ( 1.092 -0.513 -0.288) 1.241 10.312 ( -0.446 -1.563 0.750) 1.791 10.373 ( 1.555 0.853 -1.062) 2.067 10.454 ( 0.852 -0.229 1.347) 1.611 10.682 ( -2.012 -0.319 -0.753) 2.172 10.723 ( -0.513 0.158 1.659) 1.744 ======================= Grid point 5 (5/54) ======================= q-point: ( 0.52 -0.18 -0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.463 ( -0.281 2.177 0.818) 2.343 0.476 ( -0.271 1.334 0.086) 1.364 0.697 ( -2.608 -0.412 8.522) 8.921 0.725 ( -3.834 8.454 3.954) 10.090 0.856 ( -2.721 -3.964 0.736) 4.864 0.916 ( 0.395 -1.519 3.899) 4.203 0.984 ( 0.009 -6.007 -1.145) 6.115 1.084 ( -1.675 2.942 -2.440) 4.173 1.140 ( -4.427 9.775 2.412) 10.998 1.166 ( 8.978 3.298 1.932) 9.757 1.211 ( 0.750 1.254 -2.866) 3.217 1.353 ( 0.441 -3.008 0.090) 3.041 1.365 ( -1.173 -3.785 3.463) 5.263 1.423 ( -5.962 0.407 1.759) 6.229 1.505 ( -1.976 -0.284 -1.664) 2.598 1.559 ( -2.668 1.482 -3.239) 4.450 1.629 ( -7.256 1.367 1.043) 7.457 1.656 ( -5.433 0.634 -0.892) 5.542 1.723 ( -7.124 -1.501 -3.864) 8.242 1.738 ( -4.940 -3.255 -3.257) 6.754 1.843 ( -0.886 2.555 1.309) 3.004 1.913 ( -1.160 -0.156 -1.028) 1.558 1.926 ( -1.297 -1.351 1.283) 2.270 2.016 ( -2.074 -0.961 -2.437) 3.342 2.203 ( 4.892 -5.448 3.109) 7.955 2.213 ( 2.554 5.064 2.672) 6.270 2.695 ( 2.205 2.447 1.567) 3.648 2.756 ( 2.871 -0.486 -1.307) 3.191 3.220 ( -1.278 -0.121 0.041) 1.285 3.239 ( -1.689 -0.409 -0.943) 1.977 3.386 ( -0.833 0.287 0.580) 1.055 3.405 ( -0.839 -0.893 -0.312) 1.264 3.495 ( 4.628 -1.172 0.233) 4.780 3.509 ( 4.497 1.181 -0.422) 4.668 3.805 ( -1.052 -1.208 0.703) 1.749 3.826 ( -1.523 0.612 -0.298) 1.668 4.300 ( 6.007 1.544 0.035) 6.202 4.302 ( 5.620 -1.659 -0.049) 5.860 4.450 ( 1.185 -1.739 1.087) 2.369 4.474 ( 1.249 1.379 -0.174) 1.869 4.954 ( -0.232 1.349 0.746) 1.559 4.989 ( 0.712 -2.407 -0.893) 2.664 5.319 ( 0.867 0.132 0.194) 0.898 5.333 ( 0.460 0.056 -0.493) 0.677 8.176 ( -2.174 2.676 0.199) 3.454 8.185 ( -2.231 -2.818 -0.226) 3.602 8.326 ( 1.426 -0.088 0.145) 1.436 8.334 ( 0.802 0.191 -0.223) 0.854 9.082 ( 1.588 0.582 0.158) 1.698 9.090 ( 1.331 -0.490 -0.272) 1.444 9.355 ( -2.850 0.687 0.112) 2.933 9.362 ( -3.089 -0.628 -0.222) 3.160 10.189 ( -1.516 0.081 0.177) 1.529 10.197 ( -1.679 -0.352 -0.204) 1.727 10.259 ( 1.086 -0.267 0.309) 1.160 10.271 ( 0.904 -0.369 -0.268) 1.012 10.371 ( -1.517 -0.169 0.557) 1.625 10.425 ( -2.179 0.588 -2.344) 3.254 10.713 ( 1.874 0.538 0.631) 2.049 10.745 ( 1.259 -0.067 -0.884) 1.539 ======================= Grid point 6 (6/54) ======================= q-point: ( 0.02 -0.18 -0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.295 ( -2.327 -0.000 -10.128) 10.392 0.366 ( -13.754 0.000 -4.199) 14.381 0.417 ( -0.207 -0.000 -3.703) 3.709 0.656 ( -22.372 0.000 -0.123) 22.372 0.754 ( -9.328 0.000 -5.482) 10.819 0.755 ( -4.141 -0.000 -5.169) 6.623 0.982 ( 2.451 -0.000 -1.745) 3.009 1.074 ( 0.620 0.000 3.599) 3.652 1.078 ( 5.194 -0.000 0.003) 5.194 1.125 ( 3.904 -0.000 -3.716) 5.390 1.231 ( 2.917 0.000 2.341) 3.740 1.297 ( 1.418 -0.000 -2.517) 2.889 1.398 ( -6.988 0.000 0.141) 6.990 1.445 ( 0.594 0.000 1.251) 1.385 1.474 ( -2.308 0.000 -1.232) 2.616 1.520 ( -0.150 0.000 0.037) 0.154 1.665 ( -1.695 0.000 3.540) 3.925 1.709 ( -11.059 0.000 -0.195) 11.060 1.743 ( -6.923 0.000 -0.296) 6.929 1.822 ( -6.533 0.000 2.083) 6.857 1.884 ( 1.586 -0.000 -0.052) 1.587 1.893 ( -2.784 0.000 4.263) 5.092 1.952 ( -0.994 0.000 0.308) 1.041 2.029 ( -0.791 -0.000 -2.499) 2.621 2.142 ( -2.575 0.000 2.755) 3.771 2.232 ( 13.382 -0.000 -8.830) 16.032 2.598 ( 0.038 -0.000 -1.933) 1.933 2.767 ( 2.648 -0.000 -0.402) 2.678 3.227 ( 4.240 -0.000 0.615) 4.284 3.235 ( -3.760 0.000 0.321) 3.774 3.372 ( -0.762 0.000 -0.252) 0.803 3.433 ( -0.173 0.000 0.413) 0.448 3.503 ( -2.537 0.000 0.888) 2.688 3.532 ( 7.663 -0.000 -0.080) 7.664 3.819 ( -1.698 0.000 0.325) 1.728 3.826 ( -0.045 -0.000 -0.582) 0.584 4.257 ( 4.742 -0.000 0.042) 4.742 4.344 ( 7.339 -0.000 0.085) 7.340 4.453 ( 0.496 -0.000 0.229) 0.546 4.476 ( 4.420 -0.000 -3.013) 5.349 4.920 ( -1.264 0.000 -0.034) 1.265 5.066 ( 3.287 -0.000 0.812) 3.386 5.311 ( 0.662 -0.000 0.031) 0.663 5.339 ( -0.156 0.000 0.143) 0.212 8.119 ( -3.296 0.000 -0.039) 3.296 8.265 ( -0.828 0.000 0.126) 0.837 8.323 ( 1.273 -0.000 -0.017) 1.273 8.328 ( 0.725 -0.000 0.082) 0.730 9.065 ( 0.984 -0.000 -0.098) 0.989 9.115 ( 2.841 -0.000 0.161) 2.846 9.328 ( -3.317 0.000 -0.059) 3.318 9.373 ( -3.710 0.000 0.202) 3.716 10.180 ( -0.491 0.000 0.144) 0.511 10.198 ( 1.307 -0.000 -0.013) 1.307 10.264 ( -0.075 0.000 0.103) 0.128 10.306 ( -1.127 0.000 0.920) 1.455 10.363 ( -3.885 0.000 -0.212) 3.891 10.475 ( -4.250 0.000 6.488) 7.756 10.688 ( 2.383 -0.000 -0.460) 2.427 10.764 ( 0.197 0.000 0.927) 0.947 ======================= Grid point 7 (7/54) ======================= q-point: ( 0.27 0.22 -0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.477 ( 1.214 -1.714 1.470) 2.563 0.520 ( -0.345 -3.006 1.196) 3.254 0.645 ( 7.297 5.147 5.037) 10.252 0.787 ( 6.132 5.296 1.679) 8.275 0.900 ( 2.535 0.842 -2.293) 3.520 0.928 ( 0.796 -1.918 -3.526) 4.092 0.980 ( -0.739 0.088 -3.692) 3.766 1.027 ( -0.270 4.550 2.721) 5.308 1.152 ( -3.269 -0.485 4.832) 5.855 1.186 ( -3.172 -3.803 6.513) 8.182 1.285 ( -0.385 -6.485 0.921) 6.561 1.332 ( 2.707 0.560 -2.943) 4.038 1.362 ( -1.560 6.740 1.057) 6.999 1.432 ( 1.681 0.556 -3.005) 3.488 1.512 ( 4.814 -2.649 2.970) 6.246 1.548 ( 3.509 -1.029 -1.749) 4.053 1.624 ( 4.670 1.970 1.477) 5.279 1.652 ( 9.467 -1.334 0.091) 9.561 1.699 ( 4.173 -1.758 -2.359) 5.106 1.716 ( 6.075 -2.306 -0.629) 6.528 1.835 ( 3.004 1.044 2.230) 3.884 1.908 ( 0.537 2.504 -2.019) 3.262 1.930 ( -1.007 0.384 -0.477) 1.179 2.002 ( 3.338 -1.984 -0.637) 3.934 2.129 ( -1.040 5.362 -0.550) 5.490 2.328 ( -7.796 -3.770 -0.128) 8.661 2.704 ( -1.872 0.791 2.543) 3.255 2.756 ( -2.862 -1.327 -0.830) 3.262 3.217 ( -0.951 0.618 0.024) 1.134 3.222 ( 3.283 0.295 -0.438) 3.325 3.386 ( 0.985 0.521 0.236) 1.139 3.405 ( 0.625 -0.235 -0.773) 1.022 3.480 ( -0.589 0.602 -0.397) 0.931 3.530 ( -7.252 -1.315 0.400) 7.381 3.801 ( 1.619 0.718 -0.820) 1.951 3.833 ( 1.218 -0.650 0.263) 1.405 4.270 ( -4.660 1.353 0.019) 4.852 4.328 ( -7.055 -1.115 -0.117) 7.144 4.442 ( -0.533 0.854 -0.719) 1.237 4.502 ( -2.644 -1.805 0.184) 3.206 4.938 ( 0.485 1.378 0.418) 1.519 5.002 ( -1.018 -1.334 -1.389) 2.178 5.315 ( -0.330 0.386 0.093) 0.517 5.334 ( -0.908 -0.385 0.085) 0.990 8.138 ( 3.027 1.705 0.134) 3.477 8.231 ( 1.351 -2.457 -0.247) 2.814 8.326 ( -1.338 0.170 -0.036) 1.349 8.331 ( -0.865 0.132 0.112) 0.882 9.075 ( -0.985 0.355 0.199) 1.066 9.101 ( -2.462 -0.866 -0.107) 2.612 9.343 ( 3.104 0.864 0.201) 3.228 9.366 ( 3.177 -0.146 -0.148) 3.183 10.174 ( 1.026 0.557 -0.109) 1.173 10.220 ( -0.167 -0.486 -0.302) 0.596 10.226 ( 1.141 0.876 -0.007) 1.439 10.283 ( 0.954 0.404 -0.566) 1.181 10.376 ( 3.288 0.101 -0.076) 3.291 10.402 ( -0.333 -0.305 0.943) 1.046 10.723 ( -1.822 0.133 1.084) 2.124 10.734 ( -1.523 -0.293 -0.656) 1.683 ======================= Grid point 8 (8/54) ======================= q-point: (-0.23 0.22 -0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.189 ( 5.948 -4.998 -0.000) 7.769 0.409 ( 0.235 -3.031 -0.000) 3.041 0.414 ( 9.456 -10.305 -0.000) 13.986 0.600 ( 1.966 7.981 0.000) 8.220 0.721 ( 4.531 -2.043 -0.000) 4.970 0.820 ( 22.952 -13.741 -0.000) 26.751 0.942 ( -1.622 1.116 0.000) 1.969 1.040 ( -2.123 5.321 0.000) 5.729 1.110 ( -7.731 -3.013 -0.000) 8.297 1.179 ( -2.991 -6.733 -0.000) 7.367 1.217 ( -0.131 4.643 0.000) 4.644 1.291 ( -0.691 -1.223 -0.000) 1.405 1.369 ( 3.252 2.908 0.000) 4.362 1.417 ( 7.046 0.644 -0.000) 7.076 1.458 ( 2.416 -1.808 -0.000) 3.018 1.590 ( 2.790 2.379 0.000) 3.667 1.653 ( 0.368 -4.660 -0.000) 4.674 1.710 ( 4.854 2.505 0.000) 5.463 1.838 ( -1.281 3.891 0.000) 4.097 1.839 ( 6.385 0.705 -0.000) 6.423 1.904 ( -1.742 0.466 0.000) 1.803 1.923 ( -1.894 -4.825 -0.000) 5.183 1.953 ( 0.350 -0.740 -0.000) 0.818 2.029 ( 5.490 1.063 0.000) 5.592 2.035 ( -0.480 -1.295 -0.000) 1.381 2.147 ( 2.674 2.588 0.000) 3.721 2.603 ( -0.528 -2.575 -0.000) 2.628 2.768 ( -2.710 -0.597 -0.000) 2.775 3.224 ( -1.050 -0.042 0.000) 1.051 3.270 ( -0.271 -1.045 -0.000) 1.080 3.370 ( 0.763 -0.089 -0.000) 0.768 3.429 ( 0.298 0.831 0.000) 0.883 3.499 ( -1.026 0.539 0.000) 1.159 3.527 ( -5.347 0.915 0.000) 5.425 3.808 ( 0.077 0.880 0.000) 0.883 3.825 ( 1.604 -0.221 -0.000) 1.619 4.271 ( -5.177 -1.285 -0.000) 5.334 4.333 ( -6.721 1.262 0.000) 6.838 4.427 ( -0.557 0.434 0.000) 0.706 4.461 ( -0.675 -0.552 -0.000) 0.872 4.925 ( 1.134 -0.551 -0.000) 1.260 5.056 ( -2.782 1.936 0.000) 3.390 5.312 ( -1.148 -0.181 -0.000) 1.162 5.344 ( 0.354 -0.127 -0.000) 0.376 8.133 ( 2.934 -1.499 -0.000) 3.294 8.242 ( 1.238 2.347 0.000) 2.654 8.324 ( -1.413 -0.028 0.000) 1.414 8.334 ( -0.723 -0.356 -0.000) 0.806 9.069 ( -1.161 -0.398 -0.000) 1.228 9.110 ( -2.147 0.675 0.000) 2.251 9.337 ( 2.985 -0.882 -0.000) 3.113 9.375 ( 3.551 0.129 -0.000) 3.553 10.176 ( 0.679 -0.198 -0.000) 0.707 10.227 ( 0.298 -1.532 -0.000) 1.561 10.234 ( 0.774 1.740 0.000) 1.904 10.304 ( -2.004 1.321 0.000) 2.400 10.361 ( 2.497 0.029 -0.000) 2.497 10.539 ( 0.552 2.558 0.000) 2.617 10.689 ( -2.287 -0.505 -0.000) 2.342 10.768 ( 0.150 0.568 0.000) 0.587 ======================= Grid point 9 (9/54) ======================= q-point: ( 0.03 -0.37 -0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.470 ( -1.280 -0.000 -5.022) 5.182 0.495 ( -0.009 -0.000 -3.484) 3.484 0.654 ( -6.474 0.000 -4.275) 7.758 0.821 ( -2.867 0.000 0.528) 2.915 0.915 ( -4.103 0.000 -2.548) 4.830 0.956 ( 1.116 -0.000 -1.397) 1.788 0.996 ( -0.423 0.000 2.283) 2.321 1.010 ( 1.692 -0.000 0.801) 1.872 1.137 ( 2.691 -0.000 -4.804) 5.507 1.160 ( -11.719 0.000 -0.239) 11.721 1.180 ( 1.664 -0.000 -1.942) 2.558 1.265 ( 4.235 -0.000 -0.448) 4.259 1.401 ( 0.189 0.000 0.345) 0.393 1.473 ( -2.941 0.000 3.183) 4.334 1.545 ( -1.347 -0.000 -1.823) 2.266 1.597 ( 2.267 -0.000 -0.338) 2.292 1.640 ( -6.250 0.000 -3.971) 7.405 1.814 ( -0.627 0.000 2.723) 2.795 1.820 ( 1.450 0.000 1.764) 2.283 1.854 ( -0.569 0.000 0.585) 0.816 1.926 ( -4.808 0.000 -0.533) 4.838 1.945 ( -4.378 0.000 1.255) 4.554 1.961 ( -4.375 0.000 0.655) 4.424 2.079 ( 9.297 -0.000 -5.067) 10.589 2.141 ( -2.687 0.000 2.173) 3.455 2.163 ( -4.188 0.000 2.397) 4.826 2.649 ( -1.242 -0.000 -1.860) 2.236 2.721 ( 2.051 -0.000 0.198) 2.061 3.188 ( -2.165 0.000 -0.184) 2.173 3.327 ( -6.070 0.000 0.370) 6.082 3.336 ( 10.889 -0.000 0.047) 10.889 3.388 ( -0.013 -0.000 -0.215) 0.216 3.427 ( 0.004 0.000 0.339) 0.339 3.472 ( 4.135 -0.000 0.633) 4.183 3.837 ( 0.610 -0.000 -0.964) 1.141 3.847 ( -1.660 0.000 0.529) 1.742 4.176 ( 2.678 -0.000 -0.283) 2.693 4.208 ( 4.607 -0.000 0.348) 4.620 4.443 ( -0.300 0.000 0.347) 0.459 4.447 ( 2.288 -0.000 -0.942) 2.475 4.947 ( -1.431 0.000 0.018) 1.431 4.991 ( 2.782 -0.000 0.456) 2.819 5.304 ( -0.009 -0.000 -0.255) 0.255 5.329 ( 0.419 0.000 0.546) 0.689 8.197 ( -4.266 0.000 -0.088) 4.267 8.267 ( 1.911 -0.000 0.008) 1.911 8.298 ( -0.080 0.000 0.237) 0.250 8.309 ( 1.151 -0.000 -0.051) 1.152 9.054 ( 0.328 -0.000 -0.204) 0.386 9.071 ( 1.236 -0.000 0.237) 1.259 9.391 ( -2.421 0.000 -0.161) 2.427 9.418 ( -1.047 0.000 0.372) 1.111 10.189 ( -0.634 0.000 0.190) 0.662 10.189 ( 0.065 -0.000 -0.082) 0.105 10.274 ( -1.742 0.000 0.420) 1.792 10.295 ( 2.237 -0.000 -0.649) 2.329 10.417 ( 0.067 -0.000 -0.723) 0.726 10.444 ( -2.393 0.000 2.839) 3.713 10.664 ( 0.726 -0.000 -1.035) 1.264 10.727 ( 0.954 0.000 1.531) 1.804 ======================= Grid point 10 (10/54) ======================= q-point: ( 0.53 -0.37 -0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.451 ( -0.539 2.156 1.133) 2.495 0.480 ( -0.655 2.986 0.108) 3.059 0.530 ( -0.841 -3.825 9.674) 10.437 0.728 ( -3.433 5.046 3.142) 6.864 0.863 ( -1.409 0.399 2.270) 2.702 0.872 ( -0.162 -1.119 1.066) 1.553 0.944 ( 7.878 1.148 0.357) 7.969 0.961 ( 1.447 -0.178 0.798) 1.662 1.167 ( -2.337 -0.789 -0.236) 2.478 1.206 ( 0.263 0.094 0.338) 0.438 1.268 ( -1.168 0.271 -2.645) 2.904 1.310 ( 0.819 -1.285 0.743) 1.695 1.416 ( -7.421 3.604 -1.299) 8.352 1.511 ( 1.202 -1.897 -0.689) 2.349 1.547 ( -3.008 1.206 -1.470) 3.558 1.586 ( 0.270 2.188 1.233) 2.526 1.703 ( -1.215 -2.938 2.015) 3.764 1.755 ( 1.126 2.545 -0.991) 2.954 1.826 ( -3.280 2.236 1.106) 4.121 1.873 ( -1.688 -2.283 -0.404) 2.868 1.883 ( -0.777 -1.634 -0.123) 1.814 1.941 ( 2.294 -0.547 -0.024) 2.359 1.955 ( -5.463 -0.805 -0.695) 5.566 2.080 ( -1.557 0.654 1.619) 2.339 2.109 ( -0.106 -0.566 -1.347) 1.465 2.212 ( -5.859 -0.329 0.263) 5.874 2.635 ( 1.274 1.224 0.786) 1.934 2.723 ( 1.767 0.167 -0.550) 1.858 3.263 ( -3.030 3.350 -0.103) 4.519 3.279 ( -0.714 -2.536 -0.324) 2.655 3.382 ( 1.336 -0.049 -0.091) 1.340 3.391 ( 6.110 0.916 -0.243) 6.183 3.402 ( 2.906 -1.844 0.230) 3.449 3.423 ( -0.184 -0.448 0.068) 0.489 3.806 ( -0.444 -0.497 0.724) 0.984 3.859 ( -1.011 0.173 -0.104) 1.031 4.187 ( 3.943 0.333 0.128) 3.959 4.207 ( 3.158 -0.363 -0.187) 3.184 4.417 ( 0.358 -0.342 0.581) 0.764 4.454 ( 0.725 0.362 -0.080) 0.814 4.950 ( -0.153 0.217 0.217) 0.343 4.988 ( 0.316 -0.898 -0.373) 1.022 5.296 ( 0.772 0.257 0.184) 0.834 5.339 ( 0.058 -0.163 -0.492) 0.522 8.223 ( -2.743 1.489 0.135) 3.124 8.240 ( -2.485 -1.538 -0.133) 2.925 8.283 ( 2.436 -0.430 0.216) 2.483 8.316 ( 1.487 0.467 -0.322) 1.592 9.053 ( 0.808 0.154 0.126) 0.833 9.074 ( 0.691 -0.126 -0.254) 0.747 9.401 ( -1.557 0.325 0.093) 1.593 9.421 ( -1.847 -0.311 -0.252) 1.890 10.199 ( 0.142 0.266 0.130) 0.328 10.221 ( -0.264 -0.700 -0.203) 0.775 10.245 ( -0.340 -0.721 0.300) 0.852 10.291 ( -1.626 1.490 -0.366) 2.236 10.379 ( -0.120 -1.112 0.410) 1.191 10.482 ( 0.252 -0.379 -1.407) 1.478 10.662 ( 1.707 0.532 0.442) 1.842 10.753 ( -0.038 -0.118 -1.113) 1.120 ======================= Grid point 11 (11/54) ======================= q-point: (-0.21 0.04 -0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.273 ( -0.000 -5.050 -8.929) 10.258 0.362 ( -0.000 -15.095 -2.625) 15.321 0.435 ( -0.000 -2.187 -2.587) 3.387 0.553 ( -0.000 -20.089 -5.158) 20.740 0.624 ( 0.000 5.291 -6.050) 8.037 0.730 ( -0.000 -1.744 -5.375) 5.651 0.979 ( 0.000 3.201 -1.237) 3.431 1.054 ( 0.000 1.886 0.949) 2.111 1.179 ( 0.000 2.519 0.332) 2.541 1.229 ( -0.000 -1.860 3.376) 3.854 1.240 ( -0.000 -4.413 -2.172) 4.918 1.273 ( 0.000 2.322 -2.194) 3.195 1.301 ( 0.000 0.336 -0.505) 0.607 1.429 ( 0.000 0.958 -1.000) 1.385 1.465 ( -0.000 -1.705 -0.697) 1.842 1.482 ( 0.000 1.428 2.245) 2.661 1.567 ( -0.000 -0.280 -0.848) 0.893 1.652 ( 0.000 0.157 1.143) 1.153 1.757 ( -0.000 -4.725 2.476) 5.334 1.787 ( -0.000 -4.519 6.280) 7.737 1.842 ( 0.000 2.348 5.809) 6.265 1.880 ( 0.000 1.242 -1.879) 2.253 1.930 ( 0.000 1.088 -0.103) 1.093 2.051 ( -0.000 -2.384 -2.810) 3.685 2.098 ( 0.000 1.548 1.252) 1.991 2.313 ( 0.000 10.907 -9.538) 14.489 2.628 ( -0.000 -2.810 -1.624) 3.245 2.800 ( -0.000 -0.370 -0.097) 0.383 3.236 ( 0.000 -1.063 2.273) 2.510 3.251 ( 0.000 1.389 0.520) 1.484 3.364 ( -0.000 -0.184 -0.219) 0.286 3.422 ( 0.000 0.880 0.329) 0.939 3.491 ( -0.000 -2.999 0.130) 3.002 3.587 ( 0.000 1.980 -0.097) 1.983 3.805 ( -0.000 -0.332 0.226) 0.402 3.810 ( 0.000 1.054 -0.192) 1.071 4.327 ( -0.000 -1.741 0.093) 1.743 4.407 ( 0.000 1.867 0.020) 1.867 4.467 ( -0.000 -0.800 0.182) 0.820 4.489 ( 0.000 4.726 -3.380) 5.810 4.915 ( -0.000 -0.916 -0.270) 0.955 5.077 ( 0.000 2.593 1.127) 2.827 5.328 ( -0.000 -0.932 0.198) 0.953 5.333 ( 0.000 0.371 -0.118) 0.390 8.103 ( -0.000 -1.906 -0.058) 1.907 8.228 ( 0.000 2.774 0.261) 2.786 8.337 ( -0.000 -0.162 -0.032) 0.165 8.339 ( -0.000 -0.236 0.056) 0.242 9.083 ( -0.000 -0.574 -0.065) 0.578 9.137 ( 0.000 1.656 0.112) 1.660 9.306 ( -0.000 -1.231 -0.003) 1.231 9.327 ( -0.000 -0.302 0.078) 0.312 10.173 ( 0.000 -0.101 0.280) 0.297 10.176 ( 0.000 0.075 -0.101) 0.126 10.265 ( -0.000 0.048 -0.104) 0.115 10.309 ( -0.000 -0.194 0.021) 0.195 10.375 ( -0.000 -6.392 5.784) 8.620 10.379 ( 0.000 1.579 -0.367) 1.621 10.716 ( -0.000 -0.271 -0.370) 0.459 10.770 ( 0.000 -0.017 0.352) 0.353 ======================= Grid point 12 (12/54) ======================= q-point: ( 0.29 0.04 -0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.394 ( 0.000 3.281 4.455) 5.533 0.430 ( 0.000 9.622 4.175) 10.489 0.494 ( 0.000 1.155 3.260) 3.459 0.627 ( 0.000 10.107 3.285) 10.628 0.805 ( 0.000 -0.656 7.819) 7.847 0.874 ( 0.000 1.035 10.113) 10.166 1.010 ( -0.000 -3.300 3.511) 4.819 1.016 ( 0.000 2.171 -3.163) 3.836 1.121 ( -0.000 -2.795 -6.271) 6.865 1.198 ( 0.000 1.990 1.215) 2.332 1.271 ( 0.000 0.116 1.324) 1.329 1.309 ( -0.000 -0.821 -0.192) 0.843 1.346 ( 0.000 3.753 4.454) 5.824 1.440 ( 0.000 1.213 -0.888) 1.503 1.446 ( -0.000 -2.590 -1.268) 2.884 1.484 ( 0.000 -0.222 2.321) 2.332 1.574 ( -0.000 -3.904 -1.125) 4.063 1.592 ( 0.000 3.480 -4.387) 5.600 1.697 ( 0.000 2.320 -2.839) 3.666 1.750 ( 0.000 0.418 0.169) 0.451 1.752 ( -0.000 -3.566 -2.503) 4.357 1.913 ( 0.000 0.699 1.385) 1.551 1.933 ( -0.000 -1.871 0.124) 1.875 2.020 ( -0.000 -1.087 -3.746) 3.900 2.126 ( 0.000 5.432 2.029) 5.799 2.413 ( -0.000 -7.933 1.945) 8.168 2.671 ( 0.000 2.085 2.731) 3.436 2.799 ( -0.000 -0.492 -0.290) 0.571 3.204 ( 0.000 1.001 -1.131) 1.510 3.238 ( -0.000 -1.209 -0.678) 1.387 3.369 ( 0.000 0.333 0.282) 0.436 3.412 ( -0.000 -0.599 -0.707) 0.927 3.488 ( 0.000 2.898 -0.210) 2.906 3.591 ( -0.000 -2.025 0.309) 2.049 3.797 ( 0.000 0.607 -0.572) 0.834 3.815 ( -0.000 -0.877 0.234) 0.907 4.325 ( 0.000 1.804 -0.142) 1.810 4.406 ( -0.000 -1.791 -0.040) 1.792 4.461 ( 0.000 0.996 -0.461) 1.097 4.528 ( -0.000 -4.119 0.879) 4.212 4.922 ( 0.000 1.220 0.509) 1.322 5.049 ( -0.000 -2.194 -1.770) 2.819 5.324 ( 0.000 0.763 -0.256) 0.805 5.337 ( -0.000 -0.417 0.282) 0.503 8.104 ( 0.000 1.969 0.099) 1.972 8.223 ( -0.000 -2.802 -0.282) 2.816 8.338 ( 0.000 0.112 0.053) 0.124 8.339 ( 0.000 0.214 -0.020) 0.215 9.084 ( 0.000 0.541 0.116) 0.554 9.135 ( -0.000 -1.791 -0.051) 1.791 9.307 ( 0.000 1.140 0.104) 1.145 9.325 ( 0.000 0.285 -0.118) 0.308 10.168 ( 0.000 0.150 -0.263) 0.303 10.178 ( -0.000 -0.143 0.157) 0.212 10.268 ( 0.000 0.119 0.250) 0.277 10.296 ( 0.000 3.252 -1.982) 3.808 10.314 ( 0.000 2.237 -0.271) 2.253 10.390 ( -0.000 -1.745 0.835) 1.935 10.727 ( 0.000 0.187 0.705) 0.729 10.761 ( -0.000 -0.100 -0.559) 0.568 ======================= Grid point 13 (13/54) ======================= q-point: (-0.45 0.45 -0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.399 ( 3.359 -4.839 -0.000) 5.890 0.450 ( -0.704 1.608 0.000) 1.755 0.489 ( 0.074 1.173 0.000) 1.175 0.696 ( 2.975 -5.058 -0.000) 5.868 0.833 ( 2.915 -1.028 -0.000) 3.091 0.866 ( -1.641 1.093 0.000) 1.972 0.941 ( -7.625 -1.753 -0.000) 7.823 0.953 ( -1.355 0.030 0.000) 1.355 1.169 ( 1.771 1.503 0.000) 2.323 1.199 ( -1.082 1.103 0.000) 1.545 1.291 ( 3.036 -0.732 -0.000) 3.123 1.307 ( 0.451 0.496 0.000) 0.670 1.432 ( 8.623 -3.220 -0.000) 9.205 1.520 ( -1.858 0.870 0.000) 2.051 1.562 ( 1.975 -3.831 -0.000) 4.311 1.565 ( 1.061 0.871 0.000) 1.372 1.680 ( 0.221 3.894 0.000) 3.900 1.786 ( -1.586 -5.925 -0.000) 6.134 1.800 ( 1.259 -0.084 -0.000) 1.261 1.880 ( 1.223 1.174 0.000) 1.695 1.881 ( -0.910 3.503 0.000) 3.619 1.942 ( -3.418 -1.228 -0.000) 3.632 1.962 ( 8.531 1.608 0.000) 8.681 2.059 ( 1.036 0.154 0.000) 1.048 2.127 ( 1.015 -0.236 -0.000) 1.042 2.208 ( 7.183 0.963 0.000) 7.247 2.627 ( -1.238 -1.337 -0.000) 1.822 2.728 ( -1.819 -0.312 -0.000) 1.846 3.264 ( 3.024 -3.474 -0.000) 4.606 3.282 ( 0.321 2.512 0.000) 2.533 3.383 ( 0.337 -0.012 -0.000) 0.337 3.393 ( -5.068 -2.044 -0.000) 5.465 3.400 ( -5.578 3.328 0.000) 6.495 3.422 ( 0.424 0.427 0.000) 0.602 3.798 ( 0.392 0.464 0.000) 0.608 3.859 ( 1.015 -0.133 -0.000) 1.024 4.185 ( -3.997 -0.314 0.000) 4.009 4.209 ( -3.089 0.356 0.000) 3.109 4.411 ( -0.207 0.238 0.000) 0.316 4.455 ( -0.696 -0.319 -0.000) 0.765 4.948 ( 0.198 -0.168 -0.000) 0.260 4.992 ( -0.338 0.953 0.000) 1.012 5.294 ( -0.840 -0.279 -0.000) 0.885 5.344 ( -0.012 0.173 0.000) 0.173 8.222 ( 2.755 -1.492 -0.000) 3.133 8.241 ( 2.463 1.552 0.000) 2.911 8.281 ( -2.501 0.413 0.000) 2.534 8.319 ( -1.423 -0.453 -0.000) 1.493 9.052 ( -0.819 -0.158 -0.000) 0.834 9.077 ( -0.697 0.136 0.000) 0.710 9.400 ( 1.543 -0.329 -0.000) 1.578 9.424 ( 1.878 0.321 0.000) 1.905 10.198 ( -0.161 -0.262 -0.000) 0.307 10.223 ( 0.338 0.836 0.000) 0.902 10.243 ( 0.250 0.579 0.000) 0.631 10.294 ( 1.813 -1.513 -0.000) 2.362 10.375 ( -0.048 1.111 0.000) 1.112 10.497 ( -0.615 0.703 0.000) 0.934 10.658 ( -1.808 -0.576 -0.000) 1.897 10.764 ( 0.246 0.182 0.000) 0.306 ======================= Grid point 14 (14/54) ======================= q-point: ( 0.05 0.45 -0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.521 ( 0.846 -0.000 0.390) 0.932 0.538 ( -0.853 0.000 0.422) 0.952 0.755 ( 3.828 0.000 5.929) 7.057 0.784 ( -0.754 -0.000 -2.782) 2.882 0.941 ( 2.794 -0.000 0.304) 2.810 0.953 ( 3.031 -0.000 -1.030) 3.201 0.974 ( 0.154 -0.000 -2.451) 2.456 0.988 ( 1.233 -0.000 0.277) 1.263 1.170 ( 2.564 -0.000 0.367) 2.590 1.204 ( -2.899 0.000 2.358) 3.737 1.247 ( -5.695 0.000 -2.311) 6.146 1.264 ( -3.494 0.000 5.280) 6.332 1.410 ( 3.024 -0.000 -2.762) 4.095 1.426 ( 0.965 0.000 2.807) 2.968 1.574 ( 1.194 -0.000 0.696) 1.382 1.587 ( -0.405 -0.000 -1.144) 1.214 1.719 ( 7.251 -0.000 3.951) 8.258 1.756 ( 1.928 -0.000 -2.952) 3.526 1.799 ( -0.790 0.000 -0.204) 0.815 1.834 ( -3.222 0.000 -1.219) 3.445 1.922 ( 6.327 -0.000 -0.813) 6.379 1.937 ( 7.003 -0.000 -1.807) 7.233 1.942 ( 4.349 -0.000 0.785) 4.419 2.099 ( 0.250 -0.000 -2.236) 2.250 2.128 ( 4.984 -0.000 -1.049) 5.093 2.161 ( -7.535 0.000 3.277) 8.217 2.683 ( 0.233 0.000 1.629) 1.646 2.711 ( -2.605 0.000 -0.778) 2.719 3.193 ( 2.219 -0.000 0.364) 2.249 3.321 ( 4.729 -0.000 -0.246) 4.735 3.337 ( -9.748 0.000 0.204) 9.750 3.393 ( -0.188 0.000 0.296) 0.351 3.418 ( 0.467 -0.000 -0.540) 0.714 3.461 ( -3.315 0.000 -0.514) 3.355 3.832 ( 1.840 -0.000 -0.927) 2.060 3.853 ( -0.117 0.000 0.608) 0.619 4.183 ( -2.417 0.000 0.392) 2.448 4.201 ( -4.852 0.000 -0.384) 4.867 4.434 ( 0.465 -0.000 -0.573) 0.738 4.460 ( -2.398 0.000 0.460) 2.442 4.947 ( 1.530 -0.000 0.024) 1.530 4.981 ( -1.958 0.000 -0.512) 2.024 5.311 ( 0.183 0.000 0.449) 0.485 5.320 ( -0.717 0.000 -0.394) 0.819 8.199 ( 4.247 -0.000 0.074) 4.248 8.266 ( -1.800 0.000 -0.007) 1.800 8.293 ( -0.095 -0.000 -0.237) 0.256 8.311 ( -1.056 0.000 0.167) 1.069 9.058 ( -0.328 0.000 0.255) 0.415 9.066 ( -1.324 0.000 -0.209) 1.340 9.396 ( 2.466 -0.000 0.280) 2.482 9.412 ( 0.929 -0.000 -0.262) 0.965 10.185 ( 0.724 -0.000 -0.232) 0.760 10.191 ( 0.112 -0.000 0.072) 0.133 10.266 ( 1.252 -0.000 -0.389) 1.311 10.310 ( -2.251 0.000 0.906) 2.426 10.395 ( 3.466 -0.000 -2.081) 4.043 10.435 ( 0.574 0.000 1.064) 1.209 10.689 ( -0.795 0.000 1.534) 1.728 10.702 ( -1.736 0.000 -1.085) 2.047 ======================= Grid point 15 (15/54) ======================= q-point: ( 0.31 -0.14 -0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.317 ( -3.390 3.244 8.118) 9.376 0.434 ( -0.152 1.680 2.297) 2.849 0.451 ( -8.207 9.437 4.072) 13.153 0.639 ( -2.552 -6.744 4.051) 8.271 0.770 ( -3.874 1.660 4.706) 6.317 0.835 ( -19.848 12.225 2.063) 23.402 0.958 ( 1.282 -1.839 1.278) 2.580 1.041 ( 1.773 -2.795 -0.044) 3.311 1.103 ( 7.353 2.367 -0.577) 7.746 1.187 ( 1.157 -3.637 -2.874) 4.778 1.219 ( 2.594 6.522 3.715) 7.941 1.282 ( -0.199 -1.480 -0.868) 1.727 1.378 ( -2.396 -1.696 1.096) 3.133 1.410 ( -6.318 -0.218 -0.595) 6.350 1.484 ( -2.444 1.719 2.225) 3.726 1.592 ( -1.766 -2.672 0.031) 3.203 1.646 ( -2.259 3.789 -0.944) 4.512 1.708 ( -5.163 -2.164 -0.875) 5.666 1.776 ( -4.021 0.026 -3.704) 5.467 1.807 ( -3.098 2.282 -3.487) 5.193 1.871 ( -4.024 -1.583 -1.567) 4.600 1.891 ( -1.473 -0.240 -1.280) 1.967 1.949 ( -1.356 -0.333 -0.117) 1.401 2.058 ( -1.178 2.737 2.465) 3.867 2.114 ( -0.834 -2.371 -0.704) 2.610 2.191 ( 7.066 -3.265 6.957) 10.439 2.618 ( 0.650 2.172 1.489) 2.712 2.769 ( 2.765 0.232 0.045) 2.775 3.222 ( 0.936 0.075 -0.196) 0.959 3.257 ( -0.822 0.961 -1.066) 1.654 3.373 ( -0.759 0.126 0.300) 0.826 3.427 ( -0.291 -0.689 -0.269) 0.795 3.496 ( 0.554 -0.179 -0.321) 0.665 3.525 ( 6.049 -0.935 -0.149) 6.123 3.815 ( -0.320 -0.946 0.539) 1.135 3.823 ( -1.585 0.265 -0.219) 1.622 4.271 ( 5.117 1.303 -0.041) 5.280 4.332 ( 6.763 -1.235 -0.061) 6.875 4.454 ( 2.189 -1.650 2.156) 3.487 4.459 ( 0.676 0.598 -0.161) 0.917 4.926 ( -1.054 0.662 0.153) 1.254 5.048 ( 2.529 -1.867 -0.746) 3.231 5.312 ( 1.059 0.202 0.017) 1.078 5.341 ( -0.204 0.064 -0.263) 0.339 8.133 ( -2.951 1.526 0.071) 3.323 8.240 ( -1.274 -2.365 -0.156) 2.691 8.324 ( 1.349 0.064 0.058) 1.352 8.332 ( 0.786 0.319 -0.137) 0.859 9.069 ( 1.127 0.399 0.079) 1.198 9.108 ( 2.167 -0.694 -0.210) 2.285 9.338 ( -3.007 0.877 0.057) 3.132 9.373 ( -3.476 -0.103 -0.181) 3.482 10.176 ( -0.726 0.246 -0.018) 0.766 10.227 ( -0.315 1.547 -0.035) 1.579 10.232 ( -0.795 -1.661 -0.221) 1.855 10.302 ( 1.565 -1.143 -0.224) 1.951 10.364 ( -2.553 -0.002 0.293) 2.570 10.479 ( -3.136 0.129 -4.625) 5.590 10.693 ( 2.239 0.447 0.388) 2.316 10.760 ( 0.462 -0.207 -0.632) 0.810 ======================= Grid point 16 (16/54) ======================= q-point: (-0.19 -0.14 -0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.426 ( -2.656 -0.323 -3.842) 4.682 0.483 ( 0.048 1.098 -2.459) 2.694 0.548 ( -7.358 -7.480 -5.103) 11.667 0.730 ( -6.152 -0.950 -4.182) 7.499 0.878 ( -3.263 -0.777 -4.797) 5.854 0.909 ( -6.371 -4.309 -5.001) 9.174 0.988 ( -0.703 -0.511 -1.589) 1.811 1.036 ( -0.301 -1.329 -1.184) 1.806 1.087 ( 5.166 -2.918 3.370) 6.823 1.126 ( 2.381 6.285 0.464) 6.737 1.272 ( 0.972 5.550 -0.277) 5.641 1.306 ( 1.744 -7.140 -4.368) 8.550 1.380 ( -5.034 0.035 1.581) 5.277 1.417 ( 0.154 -0.968 -1.680) 1.945 1.521 ( -3.723 -0.294 -0.545) 3.774 1.581 ( -0.500 1.486 1.338) 2.061 1.615 ( -4.713 -1.442 1.476) 5.145 1.669 ( -8.435 2.164 1.839) 8.900 1.738 ( -6.039 -0.415 1.488) 6.234 1.754 ( -4.866 1.247 2.725) 5.714 1.812 ( -3.967 0.449 0.868) 4.086 1.915 ( -0.390 -1.458 -1.281) 1.980 1.941 ( -0.816 0.466 0.806) 1.238 2.043 ( -1.954 1.876 2.927) 3.988 2.121 ( -0.247 -4.303 -1.220) 4.479 2.297 ( 9.818 4.251 -3.527) 11.266 2.656 ( 1.071 -1.462 -2.331) 2.953 2.767 ( 2.858 0.566 0.317) 2.931 3.218 ( 0.733 -0.239 0.150) 0.785 3.237 ( -2.104 -0.605 0.974) 2.396 3.380 ( -0.850 -0.280 -0.351) 0.961 3.418 ( -0.436 0.434 0.597) 0.857 3.489 ( 0.361 -0.323 0.431) 0.648 3.524 ( 6.847 1.131 -0.132) 6.941 3.815 ( -1.647 -0.506 0.543) 1.806 3.826 ( -0.816 0.893 -0.476) 1.300 4.270 ( 4.938 -1.335 0.022) 5.116 4.330 ( 6.890 1.183 0.100) 6.991 4.453 ( 0.632 -0.754 0.432) 1.075 4.489 ( 3.052 2.237 -1.230) 3.979 4.931 ( -0.822 -0.961 -0.312) 1.302 5.028 ( 1.866 1.657 1.267) 2.798 5.313 ( 0.802 -0.301 -0.097) 0.862 5.336 ( 0.245 0.152 0.246) 0.379 8.135 ( -2.989 -1.599 -0.120) 3.392 8.236 ( -1.323 2.407 0.240) 2.757 8.326 ( 1.229 -0.183 -0.052) 1.243 8.330 ( 0.955 -0.157 0.053) 0.969 9.072 ( 1.058 -0.386 -0.151) 1.136 9.104 ( 2.312 0.792 0.165) 2.450 9.340 ( -3.046 -0.869 -0.131) 3.171 9.369 ( -3.309 0.110 0.197) 3.317 10.175 ( -0.859 -0.378 0.058) 0.940 10.226 ( 1.794 -2.023 0.145) 2.707 10.226 ( -2.911 1.886 0.220) 3.475 10.295 ( 0.174 0.406 0.544) 0.701 10.373 ( -3.120 -0.240 -0.514) 3.172 10.410 ( -2.078 -0.740 2.139) 3.073 10.704 ( 2.099 -0.311 -0.811) 2.271 10.747 ( 1.161 0.158 0.721) 1.376 ======================= Grid point 17 (17/54) ======================= q-point: ( 0.07 0.27 -0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.444 ( 2.194 0.000 5.203) 5.647 0.475 ( 10.489 -0.000 6.723) 12.459 0.497 ( -0.155 0.000 4.082) 4.085 0.668 ( 16.660 -0.000 1.165) 16.700 0.870 ( 0.918 0.000 6.005) 6.075 0.884 ( 4.666 0.000 5.575) 7.270 0.984 ( -0.786 -0.000 -2.507) 2.627 1.042 ( 0.098 0.000 3.278) 3.279 1.064 ( -3.577 0.000 -2.354) 4.282 1.191 ( -1.301 0.000 0.964) 1.620 1.219 ( -2.416 0.000 4.045) 4.711 1.342 ( -1.780 0.000 1.832) 2.554 1.380 ( 5.468 -0.000 -1.900) 5.788 1.409 ( -0.704 -0.000 -1.830) 1.961 1.517 ( 4.881 -0.000 2.409) 5.443 1.522 ( 1.034 -0.000 0.441) 1.124 1.610 ( 4.511 -0.000 -2.326) 5.075 1.721 ( 7.550 -0.000 0.411) 7.561 1.743 ( 8.303 -0.000 0.289) 8.308 1.784 ( 6.643 -0.000 -3.095) 7.329 1.818 ( 1.695 -0.000 -2.007) 2.627 1.879 ( -1.425 0.000 -0.828) 1.648 1.944 ( -0.502 -0.000 -0.504) 0.712 2.064 ( 0.429 0.000 1.042) 1.127 2.078 ( 3.622 -0.000 -3.453) 5.004 2.341 ( -13.172 0.000 3.079) 13.527 2.643 ( -0.438 0.000 2.662) 2.698 2.773 ( -2.800 0.000 0.115) 2.802 3.216 ( -3.115 0.000 -0.485) 3.152 3.227 ( 3.793 -0.000 -0.456) 3.820 3.377 ( 0.844 -0.000 0.240) 0.877 3.422 ( 0.323 -0.000 -0.718) 0.787 3.487 ( 1.881 -0.000 -0.679) 2.000 3.535 ( -7.770 0.000 0.268) 7.774 3.810 ( 1.780 -0.000 -0.658) 1.898 3.835 ( 0.727 -0.000 0.362) 0.812 4.257 ( -4.520 0.000 -0.033) 4.520 4.342 ( -7.447 0.000 -0.134) 7.448 4.446 ( -0.416 -0.000 -0.494) 0.646 4.515 ( -4.660 0.000 1.004) 4.767 4.922 ( 1.063 -0.000 0.118) 1.069 5.044 ( -2.438 0.000 -1.401) 2.812 5.310 ( -0.453 0.000 0.010) 0.453 5.337 ( -0.361 0.000 -0.080) 0.370 8.120 ( 3.328 -0.000 0.068) 3.329 8.262 ( 0.881 -0.000 -0.199) 0.903 8.324 ( -1.374 0.000 0.028) 1.375 8.327 ( -0.730 0.000 -0.014) 0.731 9.068 ( -0.943 0.000 0.174) 0.958 9.113 ( -3.015 0.000 -0.107) 3.017 9.330 ( 3.319 -0.000 0.131) 3.322 9.369 ( 3.488 -0.000 -0.179) 3.493 10.176 ( 0.537 -0.000 -0.252) 0.594 10.199 ( -1.333 0.000 0.028) 1.334 10.262 ( -0.071 -0.000 -0.138) 0.155 10.279 ( 5.622 -0.000 -1.625) 5.852 10.369 ( 4.046 -0.000 0.439) 4.070 10.404 ( 0.375 -0.000 -1.198) 1.256 10.701 ( -2.215 0.000 0.892) 2.388 10.749 ( -1.134 0.000 -0.684) 1.324 ======================= Grid point 18 (18/54) ======================= q-point: (-0.43 0.27 -0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.420 ( 2.437 -7.240 -6.125) 9.791 0.469 ( 0.333 -1.923 -0.740) 2.087 0.512 ( 0.748 5.260 -5.584) 7.708 0.669 ( 2.429 -11.730 -2.218) 12.182 0.803 ( 3.118 -1.813 -3.348) 4.921 0.901 ( -1.403 3.219 0.810) 3.603 0.986 ( -1.081 2.581 -0.561) 2.854 1.088 ( 7.110 -11.412 -1.798) 13.565 1.113 ( 2.838 2.692 0.785) 3.990 1.171 ( -9.095 -4.458 0.970) 10.175 1.265 ( 1.938 0.302 2.360) 3.069 1.273 ( -0.609 2.701 -3.773) 4.680 1.339 ( 2.297 2.570 -1.851) 3.912 1.403 ( 10.577 0.322 -0.438) 10.591 1.518 ( 1.640 -1.443 -0.799) 2.326 1.567 ( 0.395 -1.417 -0.031) 1.472 1.670 ( 2.096 0.600 0.415) 2.219 1.679 ( 9.098 -0.032 3.674) 9.812 1.763 ( 3.186 1.478 0.752) 3.592 1.819 ( 0.366 -0.038 0.364) 0.518 1.842 ( 3.914 2.126 3.954) 5.956 1.906 ( -1.507 -0.669 1.092) 1.978 1.947 ( 1.385 -0.744 1.819) 2.404 2.053 ( 2.350 2.419 1.061) 3.535 2.128 ( -2.917 3.474 -4.177) 6.166 2.139 ( -0.314 -4.195 -4.688) 6.299 2.670 ( -1.924 -3.057 -0.930) 3.729 2.776 ( -3.024 -0.440 0.675) 3.130 3.221 ( 0.980 0.249 0.139) 1.020 3.258 ( 1.502 0.853 0.883) 1.940 3.376 ( 0.722 -0.127 -0.396) 0.833 3.409 ( 0.799 1.139 0.062) 1.393 3.492 ( -4.704 1.229 -0.090) 4.863 3.516 ( -4.390 -1.161 0.296) 4.551 3.793 ( 0.719 1.290 -0.521) 1.566 3.830 ( 1.592 -0.364 0.071) 1.635 4.299 ( -6.121 -1.459 -0.013) 6.292 4.302 ( -5.466 1.665 0.031) 5.714 4.428 ( -0.685 1.129 -1.045) 1.685 4.475 ( -1.116 -1.023 -0.011) 1.514 4.943 ( 0.548 -0.982 -0.394) 1.192 5.003 ( -1.094 2.798 0.542) 3.052 5.317 ( -0.975 -0.207 -0.035) 0.998 5.342 ( -0.270 -0.091 0.346) 0.448 8.173 ( 2.135 -2.641 -0.112) 3.398 8.189 ( 2.220 2.892 0.143) 3.649 8.324 ( -1.656 0.020 -0.066) 1.658 8.338 ( -0.549 -0.178 0.169) 0.601 9.079 ( -1.664 -0.612 -0.089) 1.775 9.095 ( -1.230 0.499 0.236) 1.348 9.354 ( 2.756 -0.710 -0.043) 2.846 9.366 ( 3.207 0.627 0.167) 3.272 10.186 ( 1.462 -0.004 -0.100) 1.465 10.200 ( 1.698 0.494 0.126) 1.772 10.254 ( -1.108 0.398 -0.157) 1.188 10.275 ( -0.853 0.651 0.131) 1.081 10.365 ( 1.190 -0.369 -0.140) 1.254 10.473 ( 1.714 0.747 2.308) 2.970 10.704 ( -1.965 -0.681 -0.289) 2.100 10.759 ( -0.827 -0.102 0.579) 1.014 ======================= Grid point 19 (19/54) ======================= q-point: (-0.18 -0.33 -0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.494 ( -0.639 1.978 -0.327) 2.104 0.507 ( 0.746 2.457 -0.651) 2.649 0.789 ( -6.463 -2.891 -4.244) 8.254 0.833 ( -0.490 -4.304 3.285) 5.437 0.926 ( -0.305 1.368 0.366) 1.449 0.955 ( -0.675 2.402 -0.646) 2.577 0.966 ( 1.800 0.159 1.139) 2.136 0.993 ( 2.764 -1.138 -0.088) 2.991 1.122 ( -0.357 3.301 -0.301) 3.334 1.148 ( 0.010 -1.096 -2.196) 2.454 1.268 ( -0.022 1.244 1.450) 1.910 1.312 ( 2.097 2.850 -1.779) 3.960 1.398 ( -1.890 -0.850 0.642) 2.169 1.436 ( 1.821 -4.046 -1.982) 4.860 1.558 ( -1.320 2.518 1.342) 3.144 1.570 ( -0.715 1.669 -0.371) 1.853 1.739 ( -5.794 -2.971 -3.074) 7.200 1.777 ( -2.974 -1.413 1.734) 3.721 1.809 ( -1.466 -1.878 1.558) 2.847 1.850 ( -0.809 0.133 -1.087) 1.362 1.897 ( -5.846 0.575 1.294) 6.015 1.942 ( -2.988 0.491 -0.445) 3.061 1.957 ( -3.191 -0.681 2.147) 3.906 2.044 ( 1.802 4.097 -0.496) 4.503 2.154 ( -3.440 -2.391 1.549) 4.467 2.187 ( 3.045 -1.331 -1.729) 3.746 2.679 ( 0.281 0.212 -1.554) 1.593 2.700 ( 2.361 1.020 0.916) 2.730 3.214 ( -2.185 -2.145 -0.374) 3.085 3.310 ( -4.438 1.730 0.040) 4.763 3.346 ( 9.122 -1.477 0.084) 9.241 3.394 ( 1.018 0.035 -0.228) 1.044 3.416 ( -0.542 0.187 0.438) 0.721 3.444 ( 2.999 1.633 0.335) 3.431 3.835 ( -1.533 -0.278 0.905) 1.801 3.849 ( -0.157 0.336 -0.682) 0.776 4.187 ( 2.744 -0.459 -0.354) 2.805 4.200 ( 4.465 0.086 0.355) 4.480 4.436 ( -0.125 -0.233 0.573) 0.631 4.454 ( 1.868 0.565 -0.503) 2.015 4.953 ( -1.072 -0.633 -0.178) 1.258 4.978 ( 1.402 0.398 0.530) 1.551 5.311 ( -0.003 0.002 -0.520) 0.520 5.317 ( 0.654 0.244 0.475) 0.845 8.208 ( -3.838 -0.951 -0.158) 3.957 8.257 ( -0.302 1.072 0.139) 1.122 8.291 ( 1.337 -0.076 0.368) 1.388 8.308 ( 1.499 0.391 -0.348) 1.587 9.059 ( 0.441 -0.104 -0.253) 0.519 9.065 ( 1.117 0.147 0.223) 1.149 9.401 ( -2.221 -0.461 -0.282) 2.286 9.412 ( -1.146 0.020 0.268) 1.177 10.194 ( -0.720 -0.833 -0.105) 1.106 10.201 ( 0.336 -0.891 0.251) 0.985 10.260 ( -1.626 0.359 0.451) 1.725 10.296 ( 1.175 1.427 -0.825) 2.024 10.401 ( -2.175 -0.612 1.833) 2.910 10.429 ( -0.381 0.559 -1.145) 1.330 10.692 ( 0.808 -0.262 -1.368) 1.610 10.701 ( 1.501 0.119 1.062) 1.843 ======================= Grid point 20 (20/54) ======================= q-point: ( 0.32 -0.33 -0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.289 ( -4.202 4.496 0.000) 6.154 0.419 ( -0.905 2.644 0.000) 2.795 0.616 ( -9.970 2.749 0.000) 10.342 0.636 ( -1.168 -10.314 -0.000) 10.380 0.817 ( -4.517 0.642 0.000) 4.562 0.902 ( 2.338 -1.247 -0.000) 2.650 0.967 ( 1.288 -3.817 -0.000) 4.028 0.996 ( 1.860 -5.110 -0.000) 5.438 1.116 ( 2.997 8.282 0.000) 8.807 1.203 ( -1.136 -1.742 -0.000) 2.080 1.256 ( -11.948 4.170 0.000) 12.655 1.274 ( 1.045 4.173 0.000) 4.301 1.385 ( -2.127 -0.022 0.000) 2.127 1.531 ( -4.983 0.329 0.000) 4.994 1.537 ( -0.175 -0.499 -0.000) 0.529 1.576 ( 0.947 -0.983 -0.000) 1.365 1.632 ( 0.581 8.880 0.000) 8.899 1.763 ( 2.868 -4.727 -0.000) 5.529 1.827 ( -2.456 -2.714 -0.000) 3.661 1.888 ( -0.332 0.786 0.000) 0.854 1.915 ( -2.142 -0.909 -0.000) 2.327 1.924 ( 3.102 0.092 -0.000) 3.104 1.994 ( -4.244 1.071 0.000) 4.377 2.033 ( -0.337 2.794 0.000) 2.814 2.147 ( -3.660 -3.445 -0.000) 5.026 2.228 ( -4.356 -0.623 -0.000) 4.401 2.608 ( -1.259 0.682 0.000) 1.432 2.722 ( 1.388 0.307 0.000) 1.421 3.208 ( -2.092 2.287 0.000) 3.099 3.322 ( -1.110 -1.575 -0.000) 1.927 3.355 ( 5.608 1.656 0.000) 5.848 3.383 ( -0.429 -0.035 0.000) 0.430 3.430 ( 0.327 -0.321 -0.000) 0.459 3.463 ( 5.422 -2.826 -0.000) 6.114 3.806 ( 0.414 -0.320 -0.000) 0.523 3.857 ( -1.227 0.150 0.000) 1.236 4.177 ( 3.281 0.541 0.000) 3.326 4.214 ( 3.951 -0.167 -0.000) 3.955 4.415 ( 0.601 -0.179 -0.000) 0.627 4.450 ( 0.153 0.167 0.000) 0.226 4.947 ( -0.878 -0.014 0.000) 0.878 5.001 ( 2.471 -0.092 -0.000) 2.473 5.295 ( 0.319 -0.347 -0.000) 0.471 5.345 ( 0.198 0.093 0.000) 0.219 8.201 ( -3.845 0.705 0.000) 3.909 8.263 ( 0.244 -0.626 -0.000) 0.671 8.293 ( 1.475 -0.805 -0.000) 1.681 8.312 ( 0.875 0.269 0.000) 0.915 9.050 ( 0.507 0.054 -0.000) 0.510 9.078 ( 1.026 0.033 -0.000) 1.026 9.393 ( -2.139 0.390 0.000) 2.174 9.428 ( -1.347 -0.085 0.000) 1.350 10.188 ( -0.275 0.418 0.000) 0.501 10.211 ( 0.390 1.323 0.000) 1.380 10.269 ( 0.605 -1.378 -0.000) 1.505 10.282 ( -1.850 -0.047 0.000) 1.850 10.395 ( 0.294 -0.907 -0.000) 0.953 10.512 ( 1.764 -0.824 -0.000) 1.947 10.648 ( 0.980 0.388 0.000) 1.054 10.771 ( 0.169 -0.521 -0.000) 0.548 ======================= Grid point 21 (21/54) ======================= q-point: (-0.42 0.08 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.462 ( -0.000 -3.903 -0.779) 3.980 0.466 ( -0.000 -0.169 -0.117) 0.206 0.665 ( -0.000 1.467 -7.897) 8.032 0.672 ( -0.000 -11.414 -1.990) 11.586 0.812 ( 0.000 3.094 -2.142) 3.763 0.922 ( -0.000 1.132 -3.524) 3.701 0.984 ( 0.000 10.087 2.758) 10.457 1.062 ( -0.000 -2.227 1.838) 2.887 1.075 ( -0.000 -14.300 -7.147) 15.987 1.244 ( -0.000 1.018 -3.245) 3.401 1.256 ( -0.000 -2.093 0.034) 2.094 1.331 ( -0.000 -2.735 -0.040) 2.735 1.371 ( 0.000 5.781 -0.460) 5.799 1.406 ( 0.000 3.422 2.258) 4.100 1.411 ( -0.000 -1.977 -0.682) 2.091 1.526 ( -0.000 -3.740 -0.630) 3.792 1.537 ( 0.000 -0.237 2.091) 2.104 1.622 ( 0.000 0.600 2.088) 2.173 1.651 ( 0.000 6.181 4.498) 7.645 1.700 ( -0.000 -2.698 2.811) 3.897 1.854 ( -0.000 -5.549 0.561) 5.578 1.874 ( 0.000 4.176 1.260) 4.362 1.923 ( -0.000 -0.799 -1.257) 1.489 1.993 ( 0.000 2.152 1.718) 2.754 2.244 ( -0.000 -6.593 -3.667) 7.544 2.262 ( 0.000 7.809 -2.924) 8.339 2.720 ( -0.000 -2.886 -1.802) 3.402 2.789 ( 0.000 0.488 1.419) 1.500 3.211 ( 0.000 1.570 0.347) 1.608 3.217 ( -0.000 -0.443 0.796) 0.911 3.376 ( -0.000 -0.381 -0.522) 0.647 3.395 ( 0.000 1.129 0.351) 1.182 3.540 ( 0.000 3.303 -0.220) 3.311 3.553 ( -0.000 -3.683 0.393) 3.703 3.793 ( 0.000 1.345 -0.499) 1.434 3.809 ( -0.000 -0.635 0.250) 0.682 4.364 ( 0.000 2.601 -0.053) 2.601 4.366 ( -0.000 -2.398 0.056) 2.399 4.464 ( 0.000 2.574 -1.265) 2.868 4.487 ( -0.000 -1.829 0.084) 1.831 4.951 ( -0.000 -1.714 -0.992) 1.980 4.997 ( 0.000 3.048 1.201) 3.276 5.327 ( 0.000 0.613 -0.199) 0.644 5.340 ( -0.000 -0.889 0.422) 0.984 8.154 ( -0.000 -3.182 -0.179) 3.187 8.162 ( 0.000 3.366 0.240) 3.375 8.340 ( -0.000 -0.047 -0.002) 0.047 8.341 ( -0.000 -0.053 0.052) 0.074 9.102 ( -0.000 -1.369 -0.071) 1.371 9.106 ( 0.000 1.232 0.147) 1.241 9.322 ( -0.000 -0.338 -0.038) 0.340 9.326 ( 0.000 0.257 0.144) 0.294 10.170 ( 0.000 0.665 -0.113) 0.675 10.176 ( -0.000 -0.553 0.161) 0.576 10.272 ( -0.000 -0.124 -0.483) 0.499 10.296 ( 0.000 0.688 0.610) 0.920 10.347 ( 0.000 2.547 -0.449) 2.586 10.393 ( -0.000 -3.590 2.204) 4.213 10.732 ( -0.000 -0.379 -0.575) 0.689 10.760 ( 0.000 0.008 0.726) 0.726 ======================= Grid point 22 (22/54) ======================= q-point: ( 0.08 0.08 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.151 ( 0.000 0.000 7.852) 7.852 0.174 ( 0.000 0.000 9.123) 9.123 0.311 ( 0.000 0.000 13.941) 13.941 0.415 ( 0.000 0.000 3.823) 3.823 0.704 ( 0.000 0.000 4.487) 4.487 0.710 ( 0.000 0.000 6.229) 6.229 1.038 ( -0.000 -0.000 -0.056) 0.056 1.077 ( -0.000 -0.000 -3.665) 3.665 1.153 ( -0.000 -0.000 -0.762) 0.762 1.161 ( 0.000 0.000 3.216) 3.216 1.267 ( -0.000 -0.000 -3.514) 3.514 1.295 ( 0.000 0.000 2.065) 2.065 1.305 ( 0.000 0.000 0.581) 0.581 1.435 ( 0.000 0.000 2.399) 2.399 1.450 ( -0.000 -0.000 -1.259) 1.259 1.515 ( -0.000 -0.000 -0.687) 0.687 1.544 ( -0.000 -0.000 -1.712) 1.712 1.561 ( 0.000 0.000 3.027) 3.027 1.669 ( 0.000 0.000 0.145) 0.145 1.789 ( -0.000 -0.000 -0.652) 0.652 1.867 ( -0.000 -0.000 -4.731) 4.731 1.904 ( -0.000 -0.000 -0.043) 0.043 1.938 ( 0.000 0.000 0.545) 0.545 2.027 ( 0.000 0.000 2.724) 2.724 2.117 ( -0.000 -0.000 -3.194) 3.194 2.510 ( 0.000 0.000 0.119) 0.119 2.605 ( 0.000 0.000 1.549) 1.549 2.797 ( 0.000 0.000 0.472) 0.472 3.198 ( -0.000 -0.000 -0.335) 0.335 3.264 ( -0.000 -0.000 -0.574) 0.574 3.362 ( 0.000 0.000 0.173) 0.173 3.430 ( -0.000 -0.000 -0.468) 0.468 3.461 ( -0.000 -0.000 -0.101) 0.101 3.606 ( 0.000 0.000 0.105) 0.105 3.801 ( -0.000 -0.000 -0.368) 0.368 3.820 ( 0.000 0.000 0.128) 0.128 4.310 ( -0.000 -0.000 -0.119) 0.119 4.425 ( -0.000 -0.000 -0.049) 0.049 4.459 ( -0.000 -0.000 -0.254) 0.254 4.591 ( -0.000 -0.000 -0.414) 0.414 4.906 ( 0.000 0.000 0.164) 0.164 5.102 ( -0.000 -0.000 -1.218) 1.218 5.318 ( -0.000 -0.000 -0.110) 0.110 5.337 ( 0.000 0.000 0.134) 0.134 8.084 ( 0.000 0.000 0.035) 0.035 8.256 ( -0.000 -0.000 -0.144) 0.144 8.336 ( 0.000 0.000 0.051) 0.051 8.336 ( -0.000 -0.000 -0.035) 0.035 9.078 ( 0.000 0.000 0.077) 0.077 9.157 ( -0.000 -0.000 -0.004) 0.004 9.291 ( 0.000 0.000 0.067) 0.067 9.323 ( -0.000 -0.000 -0.071) 0.071 10.175 ( 0.000 0.000 0.129) 0.129 10.176 ( -0.000 -0.000 -0.153) 0.153 10.225 ( 0.000 0.000 0.005) 0.005 10.266 ( 0.000 0.000 0.041) 0.041 10.307 ( 0.000 0.000 0.080) 0.080 10.394 ( 0.000 0.000 0.425) 0.425 10.714 ( 0.000 0.000 0.400) 0.400 10.770 ( -0.000 -0.000 -0.304) 0.304 ======================= Grid point 23 (23/54) ======================= q-point: ( 0.34 -0.51 -0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.419 ( -2.009 2.942 -5.174) 6.282 0.461 ( -1.135 1.010 -1.775) 2.336 0.635 ( 1.444 -8.093 -2.204) 8.511 0.802 ( -3.356 -2.999 -3.821) 5.904 0.870 ( 1.844 -0.693 -0.502) 2.033 0.883 ( 0.874 -1.315 -1.519) 2.191 0.974 ( 0.945 -1.858 0.873) 2.260 1.026 ( -6.866 -3.849 1.079) 7.945 1.106 ( -1.148 4.189 -1.300) 4.534 1.176 ( 2.519 1.070 -2.376) 3.624 1.233 ( -0.524 3.698 2.224) 4.346 1.327 ( 0.653 -3.082 -0.623) 3.211 1.466 ( 5.475 -1.837 1.416) 5.946 1.480 ( -1.439 1.488 1.969) 2.857 1.542 ( -0.898 1.497 -1.135) 2.082 1.640 ( -3.953 1.169 0.546) 4.158 1.666 ( 3.172 0.463 -1.006) 3.360 1.726 ( -1.957 2.293 -2.356) 3.826 1.810 ( 6.771 0.287 -0.844) 6.829 1.851 ( 1.566 0.151 1.318) 2.052 1.911 ( 0.957 -2.125 0.576) 2.400 1.930 ( 3.233 0.225 1.613) 3.620 1.980 ( 1.186 -1.370 0.691) 1.939 2.052 ( 0.294 2.770 -1.598) 3.212 2.116 ( 4.645 -1.169 0.881) 4.870 2.208 ( 3.522 0.157 -0.508) 3.562 2.660 ( -3.044 -1.286 -0.728) 3.383 2.725 ( -2.033 -0.080 0.615) 2.126 3.231 ( 1.677 2.201 0.327) 2.786 3.319 ( 6.360 -1.626 0.340) 6.574 3.349 ( -10.930 1.024 0.142) 10.979 3.389 ( 0.259 -0.234 -0.427) 0.551 3.412 ( 0.355 0.227 0.262) 0.497 3.431 ( -2.646 -1.223 -0.319) 2.933 3.797 ( 1.288 0.352 -0.726) 1.520 3.861 ( 0.724 -0.103 0.034) 0.732 4.189 ( -4.753 0.003 -0.161) 4.755 4.200 ( -2.364 0.331 0.221) 2.397 4.412 ( 0.215 0.182 -0.485) 0.561 4.461 ( -1.368 -0.334 -0.011) 1.408 4.953 ( 0.334 0.113 -0.146) 0.382 4.970 ( 0.510 0.706 0.082) 0.875 5.305 ( -1.076 -0.651 -0.087) 1.261 5.334 ( 0.238 0.322 0.428) 0.586 8.212 ( 3.796 1.209 0.063) 3.985 8.253 ( 0.802 -1.471 -0.056) 1.677 8.280 ( -2.095 -0.178 -0.157) 2.108 8.321 ( -1.159 0.023 0.243) 1.185 9.057 ( -1.152 -0.240 -0.107) 1.182 9.071 ( -0.491 0.228 0.209) 0.580 9.405 ( 1.136 -0.093 -0.056) 1.142 9.414 ( 2.289 0.460 0.238) 2.347 10.190 ( 0.038 1.120 -0.124) 1.127 10.199 ( 0.883 0.741 0.025) 1.153 10.249 ( 0.734 -0.610 -0.108) 0.960 10.323 ( 1.245 -1.535 0.327) 2.003 10.360 ( -0.261 0.780 -0.327) 0.885 10.477 ( 1.193 0.185 0.943) 1.532 10.671 ( -2.338 -0.447 -0.350) 2.405 10.752 ( -0.003 -0.006 1.176) 1.176 ======================= Grid point 24 (24/54) ======================= q-point: (-0.16 0.49 -0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.462 ( 1.303 0.283 2.903) 3.195 0.483 ( 0.414 1.044 1.813) 2.133 0.692 ( 5.342 -4.052 5.516) 8.682 0.809 ( 3.943 2.402 4.999) 6.804 0.905 ( 1.651 0.167 2.075) 2.657 0.936 ( -1.266 2.507 1.183) 3.048 0.977 ( -3.936 0.814 0.367) 4.036 0.999 ( -2.247 1.170 -0.191) 2.540 1.114 ( 1.397 -0.588 -0.438) 1.578 1.144 ( 3.733 -1.784 -1.605) 4.438 1.260 ( -1.465 3.225 0.431) 3.568 1.307 ( 4.928 -7.737 1.740) 9.337 1.365 ( -2.892 1.403 0.631) 3.276 1.471 ( 2.534 -0.637 -3.417) 4.301 1.558 ( -0.657 1.815 0.518) 1.999 1.591 ( 0.822 1.306 -0.806) 1.741 1.673 ( 4.132 -4.655 3.082) 6.946 1.784 ( 0.061 -0.499 0.344) 0.609 1.836 ( 4.748 2.518 0.701) 5.420 1.849 ( 2.474 -0.910 -2.306) 3.502 1.917 ( 0.133 -0.275 -0.704) 0.768 1.931 ( 2.806 0.850 0.766) 3.030 1.983 ( 2.554 -0.273 -0.845) 2.704 2.065 ( -3.078 3.260 -1.622) 4.768 2.129 ( 0.461 -1.908 2.392) 3.094 2.193 ( 3.415 -1.388 -1.351) 3.926 2.647 ( 0.460 -0.012 1.677) 1.739 2.715 ( -1.941 0.525 -0.525) 2.079 3.209 ( 2.213 -2.190 0.164) 3.118 3.313 ( 2.989 1.653 -0.290) 3.428 3.349 ( -7.537 -1.549 -0.200) 7.697 3.389 ( -0.402 -0.057 0.242) 0.473 3.423 ( -0.024 0.378 -0.327) 0.500 3.451 ( -3.919 2.031 -0.388) 4.431 3.833 ( -0.219 0.442 0.984) 1.101 3.849 ( 1.424 -0.230 -0.500) 1.527 4.181 ( -2.995 -0.504 0.256) 3.048 4.207 ( -4.230 0.128 -0.326) 4.244 4.441 ( -1.695 0.541 0.870) 1.981 4.445 ( -0.017 -0.209 -0.329) 0.390 4.950 ( 0.998 -0.314 0.153) 1.057 4.989 ( -1.978 0.296 -0.563) 2.078 5.302 ( -0.192 0.177 0.370) 0.452 5.329 ( -0.372 0.060 -0.653) 0.754 8.205 ( 3.848 -0.822 0.155) 3.938 8.260 ( 0.025 0.859 -0.130) 0.869 8.296 ( -1.149 0.114 -0.026) 1.155 8.304 ( -1.425 0.287 -0.100) 1.458 9.055 ( -0.479 -0.077 0.217) 0.532 9.070 ( -1.027 0.071 -0.290) 1.069 9.396 ( 2.167 -0.436 0.180) 2.217 9.418 ( 1.258 0.015 -0.358) 1.308 10.192 ( 0.471 -0.564 0.145) 0.749 10.206 ( -0.352 -1.137 -0.264) 1.219 10.269 ( 2.122 0.341 -0.390) 2.184 10.283 ( -1.343 1.220 0.534) 1.892 10.409 ( 0.122 0.772 0.758) 1.089 10.446 ( 1.265 -0.151 -2.460) 2.770 10.668 ( -0.928 -0.341 1.017) 1.419 10.727 ( -0.758 0.026 -1.517) 1.696 ======================= Grid point 25 (25/54) ======================= q-point: ( 0.10 -0.10 -0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.141 ( -6.564 0.000 -0.000) 6.564 0.325 ( -15.993 0.000 -0.000) 15.993 0.377 ( -0.311 0.000 -0.000) 0.311 0.661 ( -31.621 0.000 -0.000) 31.621 0.698 ( -3.452 0.000 -0.000) 3.452 0.701 ( -5.115 0.000 -0.000) 5.115 0.955 ( 1.610 -0.000 0.000) 1.610 1.080 ( 5.461 -0.000 0.000) 5.461 1.084 ( 4.306 -0.000 0.000) 4.306 1.117 ( 0.406 -0.000 0.000) 0.406 1.258 ( 3.915 -0.000 0.000) 3.915 1.266 ( 1.682 -0.000 0.000) 1.682 1.397 ( -7.004 0.000 -0.000) 7.004 1.442 ( -3.310 0.000 -0.000) 3.310 1.481 ( 3.169 -0.000 0.000) 3.169 1.520 ( -0.942 0.000 -0.000) 0.942 1.710 ( -11.963 0.000 -0.000) 11.963 1.724 ( 5.368 -0.000 0.000) 5.368 1.737 ( -6.196 0.000 -0.000) 6.196 1.883 ( 1.501 -0.000 0.000) 1.501 1.900 ( -5.071 0.000 -0.000) 5.071 1.903 ( 2.888 -0.000 0.000) 2.888 1.955 ( -1.543 0.000 -0.000) 1.543 2.013 ( 1.755 -0.000 0.000) 1.755 2.060 ( -6.445 0.000 -0.000) 6.445 2.170 ( -2.217 0.000 -0.000) 2.217 2.577 ( -0.189 0.000 -0.000) 0.189 2.762 ( 2.569 -0.000 0.000) 2.569 3.235 ( 5.305 -0.000 0.000) 5.305 3.238 ( -3.752 0.000 -0.000) 3.752 3.369 ( -0.817 0.000 -0.000) 0.817 3.437 ( -0.120 0.000 -0.000) 0.120 3.515 ( -2.468 0.000 -0.000) 2.468 3.532 ( 7.646 -0.000 0.000) 7.646 3.818 ( 0.190 -0.000 0.000) 0.190 3.822 ( -1.648 0.000 -0.000) 1.648 4.258 ( 4.820 -0.000 0.000) 4.820 4.345 ( 7.330 -0.000 0.000) 7.330 4.431 ( 0.646 -0.000 0.000) 0.646 4.455 ( 0.522 -0.000 0.000) 0.522 4.920 ( -1.308 0.000 -0.000) 1.308 5.074 ( 3.612 -0.000 0.000) 3.612 5.311 ( 0.733 -0.000 0.000) 0.733 5.341 ( -0.358 0.000 -0.000) 0.358 8.119 ( -3.271 0.000 -0.000) 3.271 8.266 ( -0.807 0.000 -0.000) 0.807 8.323 ( 1.234 -0.000 0.000) 1.234 8.329 ( 0.730 -0.000 0.000) 0.730 9.064 ( 0.999 -0.000 0.000) 0.999 9.118 ( 2.822 -0.000 0.000) 2.822 9.328 ( -3.320 0.000 -0.000) 3.320 9.376 ( -3.804 0.000 -0.000) 3.804 10.182 ( -0.471 0.000 -0.000) 0.471 10.198 ( 1.302 -0.000 0.000) 1.302 10.266 ( -0.128 0.000 -0.000) 0.128 10.314 ( 0.947 -0.000 0.000) 0.947 10.361 ( -3.837 0.000 -0.000) 3.837 10.575 ( 3.097 -0.000 0.000) 3.097 10.684 ( 2.435 -0.000 0.000) 2.435 10.781 ( -0.377 0.000 -0.000) 0.377 ======================= Grid point 26 (26/54) ======================= q-point: ( 0.60 -0.10 -0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.473 ( -0.278 -1.375 -0.155) 1.412 0.473 ( -0.278 1.375 0.155) 1.412 0.769 ( -4.436 -6.555 -1.713) 8.098 0.769 ( -4.436 6.555 1.713) 8.098 0.918 ( -0.696 -1.366 -4.819) 5.057 0.918 ( -0.696 1.366 4.819) 5.057 1.014 ( -1.085 2.034 -3.865) 4.500 1.014 ( -1.085 -2.034 3.865) 4.500 1.166 ( 3.927 -4.732 -0.954) 6.222 1.166 ( 3.927 4.731 0.954) 6.222 1.267 ( 2.418 -7.420 -6.465) 10.134 1.267 ( 2.418 7.420 6.465) 10.134 1.442 ( -6.759 -1.473 -0.171) 6.920 1.442 ( -6.759 1.473 0.171) 6.920 1.492 ( 0.301 -4.130 -1.811) 4.520 1.492 ( 0.301 4.130 1.811) 4.520 1.655 ( -8.583 -1.824 -1.093) 8.843 1.655 ( -8.583 1.824 1.093) 8.843 1.685 ( -5.843 -2.008 -2.230) 6.568 1.685 ( -5.843 2.008 2.230) 6.568 1.877 ( -1.834 -3.204 -1.877) 4.142 1.877 ( -1.834 3.204 1.877) 4.142 1.968 ( -1.041 -0.571 -2.102) 2.414 1.968 ( -1.041 0.571 2.102) 2.414 2.237 ( 4.170 -5.751 0.251) 7.108 2.237 ( 4.170 5.751 -0.251) 7.108 2.727 ( 2.577 -1.565 -1.685) 3.454 2.727 ( 2.577 1.565 1.685) 3.454 3.225 ( -1.575 -0.101 -0.506) 1.657 3.225 ( -1.575 0.101 0.506) 1.657 3.397 ( -0.879 -0.570 -0.536) 1.177 3.397 ( -0.879 0.570 0.536) 1.177 3.501 ( 4.569 -1.457 0.191) 4.799 3.501 ( 4.569 1.457 -0.191) 4.799 3.818 ( -1.358 -0.643 0.339) 1.540 3.818 ( -1.358 0.643 -0.339) 1.540 4.301 ( 5.823 -1.742 -0.047) 6.078 4.301 ( 5.823 1.742 0.047) 6.078 4.466 ( 1.336 -1.739 0.607) 2.275 4.466 ( 1.336 1.739 -0.607) 2.275 4.970 ( 0.225 -1.908 -0.944) 2.141 4.970 ( 0.225 1.908 0.944) 2.141 5.324 ( 0.684 -0.394 -0.300) 0.845 5.324 ( 0.684 0.394 0.300) 0.845 8.180 ( -2.213 -2.740 -0.241) 3.530 8.180 ( -2.213 2.740 0.241) 3.530 8.330 ( 1.124 0.021 -0.151) 1.134 8.330 ( 1.124 -0.021 0.151) 1.134 9.085 ( 1.469 -0.732 -0.184) 1.652 9.085 ( 1.469 0.732 0.184) 1.652 9.358 ( -2.961 -0.662 -0.185) 3.040 9.358 ( -2.961 0.662 0.185) 3.040 10.193 ( -1.603 -1.337 -0.079) 2.089 10.193 ( -1.603 1.337 0.079) 2.089 10.265 ( 1.008 -1.939 -0.095) 2.187 10.265 ( 1.008 1.939 0.095) 2.187 10.389 ( -1.969 0.358 -1.244) 2.356 10.389 ( -1.969 -0.358 1.244) 2.356 10.727 ( 1.638 -0.316 -0.872) 1.882 10.727 ( 1.638 0.316 0.872) 1.882 ======================= Grid point 29 (27/54) ======================= q-point: (-0.64 0.31 -0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.486 ( -0.047 -1.351 -0.307) 1.387 0.522 ( -0.568 -1.764 -1.177) 2.196 0.707 ( 3.020 -1.995 -4.525) 5.794 0.765 ( 2.491 2.297 1.744) 3.811 0.862 ( 5.441 2.490 0.539) 6.008 0.880 ( 1.406 -2.781 -2.279) 3.860 0.915 ( 1.845 0.808 -2.213) 2.992 1.080 ( -1.561 3.836 1.765) 4.501 1.194 ( -4.211 -1.879 -0.055) 4.612 1.253 ( -1.227 3.202 -1.952) 3.946 1.269 ( -5.117 -4.481 0.061) 6.802 1.308 ( 5.488 0.381 -1.113) 5.613 1.337 ( 3.313 -1.264 -4.144) 5.455 1.399 ( 3.170 -1.058 2.225) 4.015 1.531 ( 3.194 -1.778 0.298) 3.668 1.617 ( 4.626 -4.301 3.650) 7.295 1.643 ( 6.434 -0.107 -0.709) 6.473 1.659 ( 2.693 3.670 3.352) 5.653 1.685 ( 5.909 1.683 1.949) 6.446 1.720 ( 2.470 -3.922 0.750) 4.695 1.860 ( 2.981 0.168 -0.717) 3.071 1.887 ( 0.719 1.973 0.615) 2.188 1.917 ( -0.836 1.051 -0.071) 1.345 2.010 ( 3.667 -0.392 1.014) 3.825 2.102 ( -1.722 5.037 -2.066) 5.710 2.296 ( -5.175 -3.436 -3.181) 6.979 2.736 ( -2.886 -1.768 -0.857) 3.491 2.751 ( -2.633 0.080 1.991) 3.302 3.214 ( 1.593 0.404 -0.135) 1.649 3.224 ( 1.397 0.972 0.410) 1.750 3.388 ( 0.939 0.475 -0.226) 1.076 3.391 ( 0.919 0.161 -0.446) 1.034 3.474 ( -0.856 0.770 -0.298) 1.189 3.539 ( -7.543 -1.484 0.499) 7.704 3.785 ( 1.438 0.859 -0.845) 1.876 3.836 ( 1.441 -0.405 0.038) 1.497 4.271 ( -4.356 1.333 0.051) 4.556 4.326 ( -7.218 -1.049 -0.100) 7.295 4.427 ( -0.358 0.788 -0.843) 1.208 4.500 ( -2.053 -1.245 -0.303) 2.420 4.946 ( 0.102 1.776 0.385) 1.820 4.978 ( -0.216 -0.955 -1.088) 1.464 5.316 ( -0.011 0.210 0.074) 0.223 5.338 ( -1.305 -0.338 0.359) 1.395 8.140 ( 3.049 1.827 0.115) 3.556 8.227 ( 1.367 -2.515 -0.191) 2.869 8.325 ( -1.561 0.024 -0.024) 1.561 8.334 ( -0.610 0.272 0.143) 0.683 9.079 ( -0.950 0.304 0.203) 1.018 9.100 ( -2.521 -0.850 -0.063) 2.661 9.347 ( 3.186 0.859 0.222) 3.307 9.363 ( 3.100 -0.170 -0.081) 3.106 10.171 ( 1.147 0.728 -0.131) 1.365 10.215 ( -0.285 -0.253 -0.197) 0.429 10.226 ( 1.069 0.763 0.018) 1.313 10.275 ( 0.978 0.646 -0.316) 1.214 10.378 ( 2.078 -0.967 0.271) 2.308 10.428 ( -0.211 0.289 1.549) 1.589 10.722 ( -1.723 -0.435 -0.475) 1.839 10.745 ( -1.385 -0.060 1.099) 1.769 ======================= Grid point 30 (28/54) ======================= q-point: ( 0.62 -0.28 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.468 ( -0.126 0.526 0.678) 0.867 0.478 ( -0.064 0.909 -0.044) 0.912 0.744 ( -1.525 -1.691 10.777) 11.015 0.801 ( -4.755 5.339 3.841) 8.115 0.875 ( -0.046 -2.983 0.116) 2.985 0.927 ( -0.391 1.241 2.904) 3.182 0.955 ( 6.033 -1.027 0.446) 6.136 0.978 ( 2.787 -0.045 0.794) 2.898 1.159 ( -3.424 1.871 -0.529) 3.937 1.193 ( -0.174 -1.015 -2.344) 2.560 1.217 ( -0.495 2.373 -1.292) 2.747 1.306 ( 2.838 -2.628 -2.585) 4.652 1.406 ( -1.189 1.119 1.160) 2.003 1.500 ( -2.807 0.893 -0.162) 2.950 1.517 ( -1.289 0.252 -1.599) 2.069 1.580 ( 0.864 0.255 -1.637) 1.869 1.747 ( -4.111 0.890 2.669) 4.981 1.775 ( -1.569 -0.387 2.462) 2.945 1.834 ( -5.546 1.348 -0.544) 5.733 1.854 ( -3.426 -1.700 -1.455) 4.092 1.894 ( -2.242 -1.181 1.301) 2.848 1.932 ( 0.540 0.611 -0.993) 1.285 1.948 ( -1.018 -2.394 0.355) 2.625 2.047 ( -0.434 1.182 -3.412) 3.637 2.142 ( -0.058 -0.965 2.976) 3.129 2.212 ( -3.064 0.545 -0.384) 3.136 2.655 ( 1.360 0.947 1.319) 2.118 2.707 ( 1.634 -0.184 -1.080) 1.967 3.261 ( -2.908 3.077 0.004) 4.233 3.271 ( -1.603 -2.626 -0.429) 3.107 3.380 ( 3.811 -0.210 -0.058) 3.818 3.385 ( 6.189 0.261 -0.298) 6.202 3.409 ( 0.761 -0.524 0.464) 1.034 3.423 ( -0.042 -0.301 -0.140) 0.335 3.823 ( -0.612 -0.508 1.028) 1.300 3.854 ( -0.968 0.282 -0.411) 1.089 4.190 ( 3.792 0.365 0.252) 3.818 4.202 ( 3.340 -0.376 -0.309) 3.376 4.430 ( 0.628 -0.506 0.750) 1.101 4.451 ( 0.781 0.464 -0.271) 0.948 4.957 ( -0.034 0.354 0.435) 0.562 4.978 ( 0.242 -0.748 -0.590) 0.983 5.302 ( 0.599 0.207 0.437) 0.770 5.327 ( 0.190 -0.151 -0.741) 0.780 8.227 ( -2.698 1.486 0.226) 3.089 8.236 ( -2.542 -1.510 -0.225) 2.965 8.289 ( 2.245 -0.464 0.401) 2.327 8.308 ( 1.682 0.487 -0.500) 1.821 9.057 ( 0.778 0.143 0.229) 0.824 9.068 ( 0.699 -0.117 -0.343) 0.788 9.404 ( -1.599 0.313 0.201) 1.642 9.415 ( -1.766 -0.298 -0.354) 1.826 10.203 ( 0.086 0.289 0.258) 0.397 10.215 ( -0.128 -0.492 -0.338) 0.610 10.254 ( -0.537 -0.966 0.580) 1.248 10.281 ( -1.210 1.384 -0.652) 1.951 10.392 ( -0.463 -1.040 0.949) 1.481 10.449 ( -0.376 0.269 -1.869) 1.926 10.675 ( 1.453 0.410 0.928) 1.772 10.726 ( 0.490 -0.110 -1.542) 1.622 ======================= Grid point 31 (29/54) ======================= q-point: ( 0.12 -0.28 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.341 ( -2.574 -0.000 -7.527) 7.954 0.425 ( -0.834 -0.000 -3.228) 3.334 0.600 ( -9.493 0.000 -1.249) 9.574 0.806 ( -5.264 0.000 -1.420) 5.452 0.847 ( -4.660 -0.000 -3.883) 6.065 0.926 ( 2.398 -0.000 -1.309) 2.732 1.003 ( 4.096 -0.000 -1.482) 4.356 1.052 ( 0.291 -0.000 -2.710) 2.725 1.057 ( 1.267 0.000 3.364) 3.595 1.165 ( -18.937 0.000 0.494) 18.943 1.181 ( 1.716 -0.000 0.983) 1.977 1.246 ( 3.496 -0.000 -1.161) 3.684 1.417 ( 1.406 -0.000 0.850) 1.643 1.511 ( -3.892 0.000 -0.783) 3.970 1.525 ( -0.287 0.000 1.386) 1.415 1.561 ( -5.198 0.000 -2.808) 5.908 1.598 ( 4.570 -0.000 -0.364) 4.584 1.842 ( 1.960 -0.000 -0.111) 1.963 1.848 ( 2.393 -0.000 0.429) 2.431 1.865 ( -5.495 0.000 0.921) 5.571 1.921 ( -6.278 0.000 -0.117) 6.279 1.958 ( 0.866 -0.000 -0.410) 0.958 1.973 ( -1.577 0.000 0.640) 1.702 1.988 ( 4.066 -0.000 -3.102) 5.114 2.180 ( -4.105 0.000 1.722) 4.451 2.207 ( -3.067 0.000 1.862) 3.587 2.616 ( -2.068 -0.000 -1.382) 2.487 2.720 ( 1.516 -0.000 -0.137) 1.522 3.186 ( -2.069 0.000 -0.042) 2.069 3.334 ( -5.525 0.000 0.293) 5.533 3.337 ( 10.126 -0.000 0.092) 10.127 3.385 ( -0.350 0.000 -0.128) 0.373 3.431 ( 0.455 -0.000 0.147) 0.478 3.485 ( 5.014 -0.000 0.591) 5.049 3.819 ( 0.833 -0.000 -0.875) 1.209 3.853 ( -1.440 0.000 0.191) 1.453 4.172 ( 2.888 -0.000 -0.140) 2.891 4.213 ( 4.391 -0.000 0.209) 4.396 4.427 ( 1.432 -0.000 -0.955) 1.721 4.447 ( -0.136 0.000 0.144) 0.198 4.947 ( -1.350 0.000 0.028) 1.351 4.998 ( 3.356 -0.000 0.266) 3.367 5.301 ( 0.075 -0.000 -0.090) 0.117 5.339 ( 0.256 0.000 0.402) 0.477 8.195 ( -4.272 0.000 -0.061) 4.272 8.267 ( 2.020 -0.000 0.000) 2.020 8.302 ( -0.244 0.000 0.152) 0.288 8.309 ( 1.240 -0.000 0.036) 1.241 9.051 ( 0.329 -0.000 -0.117) 0.349 9.075 ( 1.208 -0.000 0.191) 1.223 9.389 ( -2.408 0.000 -0.065) 2.409 9.425 ( -1.112 0.000 0.320) 1.157 10.188 ( 0.192 -0.000 -0.054) 0.199 10.192 ( -0.560 0.000 0.103) 0.569 10.281 ( -2.096 0.000 0.266) 2.112 10.286 ( 2.141 -0.000 -0.311) 2.163 10.407 ( 0.413 -0.000 -0.334) 0.531 10.497 ( 0.389 0.000 2.348) 2.380 10.649 ( 0.600 -0.000 -0.504) 0.784 10.759 ( 0.461 0.000 1.617) 1.681 ======================= Grid point 32 (30/54) ======================= q-point: ( 0.37 0.12 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.460 ( 0.000 -1.135 2.424) 2.677 0.504 ( 0.000 0.114 2.675) 2.677 0.561 ( 0.000 4.983 4.218) 6.528 0.695 ( 0.000 10.481 3.923) 11.191 0.872 ( -0.000 -5.125 0.414) 5.141 0.922 ( -0.000 1.597 -7.242) 7.416 0.993 ( -0.000 -0.161 -6.053) 6.055 1.017 ( 0.000 0.314 4.973) 4.983 1.188 ( 0.000 0.587 11.792) 11.806 1.232 ( 0.000 3.753 1.794) 4.160 1.276 ( -0.000 -0.565 -3.366) 3.413 1.292 ( -0.000 -1.090 0.782) 1.341 1.388 ( 0.000 2.599 -1.199) 2.862 1.412 ( -0.000 -0.110 -2.056) 2.059 1.457 ( 0.000 1.993 2.504) 3.200 1.499 ( -0.000 -9.915 -2.243) 10.166 1.533 ( -0.000 -0.282 -0.008) 0.282 1.557 ( 0.000 0.374 1.824) 1.862 1.645 ( -0.000 -1.977 -2.526) 3.208 1.750 ( -0.000 -2.921 1.206) 3.161 1.765 ( 0.000 2.267 1.321) 2.624 1.932 ( 0.000 2.460 0.518) 2.514 1.937 ( -0.000 -2.489 0.430) 2.526 1.949 ( -0.000 0.147 -3.275) 3.278 2.146 ( 0.000 6.729 -0.058) 6.730 2.412 ( -0.000 -5.522 -1.749) 5.792 2.728 ( 0.000 1.157 3.048) 3.260 2.787 ( -0.000 -1.360 -0.892) 1.626 3.189 ( 0.000 0.838 -0.429) 0.942 3.227 ( -0.000 -0.850 -0.423) 0.949 3.373 ( 0.000 0.599 0.171) 0.623 3.397 ( -0.000 -0.372 -0.833) 0.912 3.484 ( 0.000 2.793 -0.217) 2.802 3.600 ( -0.000 -2.167 0.564) 2.239 3.784 ( 0.000 0.842 -0.757) 1.132 3.818 ( -0.000 -0.624 0.128) 0.637 4.322 ( 0.000 1.863 -0.136) 1.868 4.406 ( -0.000 -1.688 -0.049) 1.688 4.448 ( 0.000 1.145 -0.794) 1.393 4.532 ( -0.000 -2.675 -0.278) 2.690 4.934 ( 0.000 1.676 0.654) 1.799 5.013 ( -0.000 -1.685 -1.880) 2.525 5.319 ( 0.000 0.585 -0.191) 0.615 5.344 ( -0.000 -0.480 0.452) 0.659 8.106 ( 0.000 2.069 0.118) 2.072 8.217 ( -0.000 -2.834 -0.264) 2.846 8.338 ( 0.000 0.273 -0.020) 0.274 8.340 ( 0.000 0.040 0.079) 0.089 9.087 ( 0.000 0.496 0.159) 0.521 9.134 ( -0.000 -1.838 -0.048) 1.838 9.310 ( 0.000 1.092 0.164) 1.104 9.323 ( 0.000 0.273 -0.100) 0.291 10.163 ( 0.000 0.172 -0.200) 0.264 10.181 ( -0.000 -0.219 0.153) 0.267 10.268 ( 0.000 2.943 -0.986) 3.104 10.274 ( 0.000 0.339 0.412) 0.533 10.315 ( 0.000 0.632 0.143) 0.648 10.411 ( -0.000 -1.856 1.366) 2.304 10.743 ( 0.000 0.058 0.920) 0.922 10.750 ( -0.000 -0.230 -0.585) 0.629 ======================= Grid point 33 (31/54) ======================= q-point: (-0.13 0.12 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.107 ( -0.000 -6.536 -0.000) 6.536 0.336 ( -0.000 -17.363 -0.000) 17.363 0.407 ( -0.000 -3.093 -0.000) 3.093 0.492 ( -0.000 -25.744 -0.000) 25.744 0.579 ( 0.000 7.005 0.000) 7.005 0.674 ( -0.000 -2.777 -0.000) 2.777 0.958 ( 0.000 1.012 0.000) 1.012 1.062 ( 0.000 4.674 0.000) 4.674 1.183 ( 0.000 0.022 0.000) 0.022 1.211 ( -0.000 -6.260 -0.000) 6.260 1.257 ( 0.000 5.197 0.000) 5.197 1.260 ( -0.000 -1.299 -0.000) 1.299 1.299 ( 0.000 1.284 0.000) 1.284 1.436 ( 0.000 2.124 0.000) 2.124 1.437 ( -0.000 -2.231 -0.000) 2.231 1.513 ( 0.000 1.016 0.000) 1.016 1.560 ( -0.000 -2.219 -0.000) 2.219 1.655 ( 0.000 0.872 0.000) 0.872 1.788 ( 0.000 0.365 0.000) 0.365 1.851 ( 0.000 4.637 0.000) 4.637 1.918 ( 0.000 1.814 0.000) 1.814 1.952 ( -0.000 -1.915 -0.000) 1.915 1.977 ( -0.000 -0.540 -0.000) 0.540 2.014 ( -0.000 -2.952 -0.000) 2.952 2.038 ( -0.000 -1.004 -0.000) 1.004 2.118 ( 0.000 3.330 0.000) 3.330 2.612 ( -0.000 -3.180 -0.000) 3.180 2.799 ( -0.000 -0.760 -0.000) 0.760 3.256 ( 0.000 1.445 0.000) 1.445 3.271 ( 0.000 0.976 0.000) 0.976 3.361 ( -0.000 -0.141 -0.000) 0.141 3.425 ( 0.000 1.022 0.000) 1.022 3.493 ( -0.000 -3.041 -0.000) 3.041 3.587 ( 0.000 1.977 0.000) 1.977 3.807 ( -0.000 -0.214 -0.000) 0.214 3.808 ( 0.000 1.115 0.000) 1.115 4.328 ( -0.000 -1.713 -0.000) 1.713 4.407 ( 0.000 1.895 0.000) 1.895 4.433 ( 0.000 0.526 0.000) 0.526 4.468 ( -0.000 -0.715 -0.000) 0.715 4.912 ( -0.000 -0.811 -0.000) 0.811 5.089 ( 0.000 2.811 0.000) 2.811 5.330 ( -0.000 -1.001 -0.000) 1.001 5.332 ( 0.000 0.355 0.000) 0.355 8.102 ( -0.000 -1.885 -0.000) 1.885 8.231 ( 0.000 2.867 0.000) 2.867 8.337 ( -0.000 -0.179 -0.000) 0.179 8.340 ( -0.000 -0.260 -0.000) 0.260 9.082 ( -0.000 -0.585 -0.000) 0.585 9.138 ( 0.000 1.619 0.000) 1.619 9.307 ( -0.000 -1.270 -0.000) 1.270 9.328 ( -0.000 -0.310 -0.000) 0.310 10.175 ( 0.000 0.050 0.000) 0.050 10.176 ( -0.000 -0.001 -0.000) 0.001 10.264 ( 0.000 0.110 0.000) 0.110 10.309 ( -0.000 -0.408 -0.000) 0.408 10.375 ( 0.000 1.510 0.000) 1.510 10.470 ( 0.000 0.221 0.000) 0.221 10.713 ( -0.000 -0.300 -0.000) 0.300 10.774 ( -0.000 -0.067 -0.000) 0.067 ======================= Grid point 34 (32/54) ======================= q-point: ( 0.13 -0.47 -0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.498 ( -0.238 -0.000 -2.368) 2.379 0.500 ( -1.774 -0.000 -4.308) 4.659 0.736 ( -2.915 0.000 -1.858) 3.457 0.860 ( 0.678 0.000 3.607) 3.670 0.930 ( 3.207 -0.000 -1.483) 3.533 0.932 ( 2.592 -0.000 0.126) 2.595 0.945 ( 1.492 -0.000 -0.442) 1.556 0.974 ( 3.020 -0.000 -2.084) 3.669 1.162 ( -1.906 -0.000 -1.269) 2.290 1.203 ( -7.433 0.000 -1.428) 7.568 1.207 ( -0.223 -0.000 -1.868) 1.881 1.360 ( -4.560 0.000 3.877) 5.985 1.390 ( 0.302 0.000 1.120) 1.160 1.474 ( 2.808 -0.000 1.466) 3.168 1.561 ( 0.566 -0.000 -1.786) 1.873 1.570 ( -1.185 0.000 -0.365) 1.240 1.703 ( 1.619 -0.000 -2.786) 3.222 1.769 ( 5.141 -0.000 0.818) 5.205 1.820 ( -3.048 0.000 -0.367) 3.070 1.833 ( 3.006 0.000 4.057) 5.049 1.882 ( 7.739 -0.000 -3.050) 8.319 1.920 ( 5.294 -0.000 0.497) 5.317 1.966 ( 2.689 -0.000 1.350) 3.009 2.055 ( -0.995 -0.000 -2.176) 2.393 2.123 ( 6.521 -0.000 0.348) 6.530 2.203 ( -4.025 0.000 1.047) 4.159 2.692 ( -3.145 0.000 -1.081) 3.325 2.710 ( -0.980 0.000 1.123) 1.490 3.201 ( 2.151 -0.000 0.429) 2.194 3.318 ( 2.100 -0.000 -0.088) 2.102 3.344 ( -7.101 0.000 0.549) 7.123 3.400 ( 0.056 0.000 0.386) 0.390 3.407 ( 0.731 -0.000 -0.671) 0.992 3.452 ( -2.832 0.000 -0.466) 2.870 3.812 ( 1.830 -0.000 -1.084) 2.127 3.860 ( 0.330 -0.000 0.210) 0.391 4.190 ( -2.181 0.000 0.398) 2.217 4.194 ( -5.051 0.000 -0.320) 5.061 4.422 ( 0.517 -0.000 -0.671) 0.847 4.465 ( -2.039 0.000 0.070) 2.040 4.947 ( 1.619 -0.000 0.059) 1.620 4.972 ( -1.116 0.000 -0.421) 1.192 5.315 ( -1.084 0.000 -0.140) 1.093 5.321 ( 0.422 0.000 0.521) 0.670 8.200 ( 4.219 -0.000 0.041) 4.220 8.266 ( -1.795 0.000 0.006) 1.795 8.289 ( -0.150 -0.000 -0.172) 0.228 8.315 ( -0.948 0.000 0.208) 0.971 9.063 ( -1.411 0.000 -0.166) 1.420 9.063 ( -0.321 0.000 0.259) 0.412 9.402 ( 2.562 -0.000 0.348) 2.586 9.408 ( 0.836 -0.000 -0.138) 0.848 10.181 ( 0.807 -0.000 -0.208) 0.834 10.192 ( 0.280 -0.000 0.039) 0.282 10.260 ( 0.790 -0.000 -0.236) 0.824 10.328 ( -1.402 0.000 0.828) 1.628 10.364 ( 2.526 -0.000 -1.133) 2.769 10.457 ( 1.423 0.000 1.137) 1.822 10.685 ( -2.275 0.000 -0.670) 2.372 10.721 ( -0.595 0.000 1.757) 1.855 ======================= Grid point 38 (33/54) ======================= q-point: (-0.35 0.35 -0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.308 ( 5.265 -6.788 -0.000) 8.590 0.459 ( -0.339 -0.751 -0.000) 0.824 0.485 ( 0.410 1.833 0.000) 1.878 0.646 ( 1.755 -12.599 -0.000) 12.721 0.768 ( 3.043 -2.717 -0.000) 4.079 0.911 ( -2.421 1.725 0.000) 2.973 0.978 ( -1.112 1.054 0.000) 1.533 1.071 ( 8.555 -11.096 -0.000) 14.011 1.121 ( 2.513 5.017 0.000) 5.611 1.184 ( -7.754 -4.845 -0.000) 9.143 1.232 ( -2.010 2.461 0.000) 3.177 1.293 ( 0.961 0.530 0.000) 1.098 1.314 ( 6.125 3.153 0.000) 6.889 1.401 ( 11.112 0.489 -0.000) 11.123 1.503 ( 3.310 -2.533 -0.000) 4.168 1.571 ( -2.135 -0.848 -0.000) 2.298 1.671 ( 1.262 0.680 0.000) 1.434 1.723 ( 11.776 -0.157 -0.000) 11.777 1.767 ( 0.399 3.210 0.000) 3.235 1.807 ( 2.079 -0.682 -0.000) 2.188 1.882 ( 0.433 1.863 0.000) 1.913 1.955 ( -5.763 0.546 0.000) 5.788 1.987 ( -1.404 -2.731 -0.000) 3.071 2.045 ( -0.070 0.349 0.000) 0.356 2.055 ( 5.478 0.504 -0.000) 5.501 2.095 ( 2.098 0.153 -0.000) 2.104 2.661 ( -1.827 -3.285 -0.000) 3.759 2.782 ( -3.070 -0.813 -0.000) 3.176 3.223 ( 0.853 0.293 0.000) 0.902 3.268 ( 1.300 1.137 0.000) 1.727 3.372 ( 0.658 -0.091 -0.000) 0.664 3.409 ( 0.811 1.213 0.000) 1.459 3.491 ( -4.748 1.264 0.000) 4.913 3.519 ( -4.329 -1.124 -0.000) 4.472 3.787 ( 0.574 1.261 0.000) 1.386 3.830 ( 1.622 -0.280 -0.000) 1.646 4.299 ( -6.155 -1.414 -0.000) 6.315 4.303 ( -5.410 1.661 0.000) 5.659 4.417 ( -0.323 0.622 0.000) 0.700 4.474 ( -1.059 -0.882 -0.000) 1.378 4.939 ( 0.660 -0.852 -0.000) 1.078 5.008 ( -1.241 2.939 0.000) 3.190 5.316 ( -1.012 -0.227 -0.000) 1.037 5.345 ( -0.194 -0.097 -0.000) 0.217 8.172 ( 2.119 -2.630 -0.000) 3.378 8.190 ( 2.207 2.925 0.000) 3.665 8.324 ( -1.747 -0.009 0.000) 1.747 8.340 ( -0.458 -0.154 -0.000) 0.483 9.078 ( -1.690 -0.621 -0.000) 1.801 9.098 ( -1.201 0.529 0.000) 1.312 9.354 ( 2.712 -0.719 -0.000) 2.806 9.368 ( 3.255 0.637 0.000) 3.317 10.185 ( 1.446 0.023 -0.000) 1.446 10.201 ( 1.691 0.554 0.000) 1.779 10.252 ( -1.107 0.432 0.000) 1.189 10.276 ( -0.848 0.750 0.000) 1.133 10.364 ( 1.083 -0.576 -0.000) 1.227 10.498 ( 1.186 1.861 0.000) 2.207 10.701 ( -1.977 -0.715 -0.000) 2.102 10.765 ( -0.606 -0.143 -0.000) 0.622 ======================= Grid point 39 (34/54) ======================= q-point: ( 0.15 0.35 -0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.504 ( 1.069 0.000 1.282) 1.669 0.553 ( -0.609 0.000 1.295) 1.431 0.613 ( 8.439 0.000 7.253) 11.128 0.701 ( 12.809 -0.000 2.259) 13.006 0.882 ( -0.276 -0.000 -3.361) 3.372 0.960 ( 1.491 -0.000 -0.756) 1.672 0.965 ( -3.638 0.000 3.157) 4.817 0.983 ( -0.882 -0.000 -4.705) 4.787 1.166 ( -1.682 0.000 6.267) 6.489 1.244 ( 3.516 0.000 3.741) 5.134 1.281 ( -1.208 0.000 -0.435) 1.284 1.345 ( 2.174 -0.000 0.836) 2.329 1.359 ( -1.956 0.000 -0.186) 1.965 1.381 ( 2.596 -0.000 -1.293) 2.900 1.540 ( 1.851 0.000 1.329) 2.279 1.543 ( 6.762 -0.000 1.255) 6.878 1.601 ( 2.952 -0.000 1.627) 3.370 1.697 ( 4.022 -0.000 -2.269) 4.618 1.713 ( 4.799 -0.000 -3.177) 5.755 1.772 ( 9.074 -0.000 1.544) 9.205 1.816 ( 2.810 -0.000 0.985) 2.978 1.851 ( -1.737 -0.000 -1.388) 2.223 1.930 ( -1.755 0.000 -1.030) 2.035 2.028 ( 4.448 -0.000 -1.534) 4.705 2.068 ( 0.098 -0.000 -0.537) 0.546 2.365 ( -9.608 0.000 -0.390) 9.616 2.697 ( -1.411 0.000 2.854) 3.184 2.769 ( -2.901 0.000 -0.515) 2.946 3.210 ( -2.226 0.000 -0.181) 2.233 3.219 ( 3.874 -0.000 -0.353) 3.890 3.381 ( 1.019 -0.000 0.103) 1.024 3.406 ( 0.511 -0.000 -0.843) 0.985 3.476 ( 1.302 -0.000 -0.528) 1.405 3.543 ( -8.025 0.000 0.504) 8.041 3.794 ( 1.770 -0.000 -0.901) 1.986 3.840 ( 1.191 -0.000 0.119) 1.197 4.257 ( -4.198 0.000 0.025) 4.198 4.339 ( -7.588 0.000 -0.156) 7.589 4.434 ( -0.285 -0.000 -0.728) 0.782 4.521 ( -3.437 0.000 -0.185) 3.442 4.925 ( 0.763 -0.000 0.187) 0.786 5.015 ( -1.387 -0.000 -1.566) 2.092 5.311 ( -0.128 0.000 0.110) 0.169 5.337 ( -0.976 0.000 0.143) 0.986 8.121 ( 3.355 -0.000 0.068) 3.355 8.258 ( 0.952 -0.000 -0.196) 0.972 8.325 ( -1.518 0.000 0.036) 1.519 8.327 ( -0.617 0.000 0.029) 0.617 9.072 ( -0.888 0.000 0.220) 0.915 9.111 ( -3.149 0.000 -0.094) 3.150 9.333 ( 3.351 -0.000 0.202) 3.357 9.366 ( 3.351 -0.000 -0.130) 3.353 10.171 ( 0.588 -0.000 -0.297) 0.658 10.200 ( -1.399 0.000 0.042) 1.400 10.254 ( 5.905 -0.000 -0.949) 5.980 10.260 ( -0.265 0.000 -0.089) 0.280 10.380 ( 4.329 -0.000 0.636) 4.375 10.403 ( -2.401 0.000 0.676) 2.494 10.722 ( -1.903 0.000 1.197) 2.248 10.736 ( -1.509 0.000 -0.595) 1.622 ======================= Grid point 42 (35/54) ======================= q-point: ( 0.17 0.17 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.302 ( 0.000 0.000 7.875) 7.875 0.349 ( 0.000 0.000 8.977) 8.977 0.490 ( 0.000 0.000 4.669) 4.669 0.499 ( 0.000 0.000 4.276) 4.276 0.852 ( 0.000 0.000 9.241) 9.241 0.857 ( 0.000 0.000 8.242) 8.242 0.995 ( -0.000 -0.000 -4.676) 4.676 1.052 ( 0.000 0.000 2.666) 2.666 1.111 ( -0.000 -0.000 -4.381) 4.381 1.206 ( -0.000 -0.000 -1.835) 1.835 1.232 ( 0.000 0.000 3.617) 3.617 1.322 ( 0.000 0.000 0.963) 0.963 1.324 ( 0.000 0.000 0.210) 0.210 1.420 ( -0.000 -0.000 -1.355) 1.355 1.492 ( 0.000 0.000 3.093) 3.093 1.496 ( -0.000 -0.000 -1.125) 1.125 1.509 ( -0.000 -0.000 -1.279) 1.279 1.628 ( 0.000 0.000 3.604) 3.604 1.666 ( -0.000 -0.000 -0.549) 0.549 1.776 ( -0.000 -0.000 -4.423) 4.423 1.776 ( -0.000 -0.000 -0.490) 0.490 1.902 ( -0.000 -0.000 -0.181) 0.181 1.948 ( 0.000 0.000 0.431) 0.431 2.038 ( -0.000 -0.000 -4.570) 4.570 2.065 ( 0.000 0.000 1.184) 1.184 2.503 ( -0.000 -0.000 -1.024) 1.024 2.651 ( 0.000 0.000 3.104) 3.104 2.804 ( 0.000 0.000 0.179) 0.179 3.190 ( -0.000 -0.000 -0.483) 0.483 3.250 ( -0.000 -0.000 -0.808) 0.808 3.365 ( 0.000 0.000 0.173) 0.173 3.417 ( -0.000 -0.000 -0.807) 0.807 3.459 ( -0.000 -0.000 -0.163) 0.163 3.610 ( 0.000 0.000 0.357) 0.357 3.791 ( -0.000 -0.000 -0.681) 0.681 3.823 ( 0.000 0.000 0.117) 0.117 4.307 ( -0.000 -0.000 -0.176) 0.176 4.424 ( -0.000 -0.000 -0.092) 0.092 4.451 ( -0.000 -0.000 -0.549) 0.549 4.580 ( -0.000 -0.000 -0.805) 0.805 4.910 ( 0.000 0.000 0.309) 0.309 5.070 ( -0.000 -0.000 -2.010) 2.010 5.316 ( -0.000 -0.000 -0.147) 0.147 5.341 ( 0.000 0.000 0.309) 0.309 8.085 ( 0.000 0.000 0.054) 0.054 8.252 ( -0.000 -0.000 -0.230) 0.230 8.335 ( -0.000 -0.000 -0.066) 0.066 8.337 ( 0.000 0.000 0.089) 0.089 9.080 ( 0.000 0.000 0.138) 0.138 9.157 ( -0.000 -0.000 -0.030) 0.030 9.293 ( 0.000 0.000 0.134) 0.134 9.321 ( -0.000 -0.000 -0.110) 0.110 10.172 ( -0.000 -0.000 -0.269) 0.269 10.179 ( 0.000 0.000 0.205) 0.205 10.226 ( 0.000 0.000 0.017) 0.017 10.268 ( 0.000 0.000 0.139) 0.139 10.309 ( 0.000 0.000 0.164) 0.164 10.407 ( 0.000 0.000 0.905) 0.905 10.725 ( 0.000 0.000 0.761) 0.761 10.762 ( -0.000 -0.000 -0.496) 0.496 ======================= Grid point 43 (36/54) ======================= q-point: (-0.33 0.17 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.390 ( -0.000 -7.625 -9.356) 12.069 0.465 ( -0.000 -1.734 -0.057) 1.735 0.504 ( 0.000 4.381 -4.061) 5.973 0.640 ( -0.000 -13.161 -1.217) 13.217 0.767 ( -0.000 -1.943 -2.734) 3.354 0.901 ( -0.000 -0.795 0.850) 1.164 0.977 ( -0.000 -14.327 -3.299) 14.702 1.001 ( 0.000 5.037 -0.507) 5.063 1.093 ( 0.000 3.209 1.456) 3.524 1.182 ( 0.000 2.767 -2.799) 3.935 1.264 ( 0.000 0.865 0.306) 0.917 1.308 ( -0.000 1.471 -3.285) 3.600 1.321 ( -0.000 -0.433 -0.448) 0.623 1.413 ( -0.000 -1.247 -0.220) 1.266 1.456 ( 0.000 0.680 2.722) 2.806 1.488 ( -0.000 -0.813 -1.902) 2.068 1.586 ( -0.000 -2.286 1.656) 2.823 1.648 ( 0.000 0.509 0.535) 0.739 1.743 ( 0.000 -0.216 1.902) 1.914 1.794 ( 0.000 2.677 7.893) 8.334 1.836 ( -0.000 0.162 -2.443) 2.449 1.901 ( 0.000 1.513 2.162) 2.639 1.951 ( -0.000 -5.180 4.149) 6.637 2.022 ( 0.000 4.463 1.119) 4.601 2.147 ( -0.000 -5.196 -6.286) 8.155 2.176 ( 0.000 5.217 -5.817) 7.813 2.691 ( -0.000 -3.613 -1.057) 3.764 2.810 ( -0.000 -0.623 0.711) 0.945 3.219 ( 0.000 1.891 0.354) 1.924 3.236 ( 0.000 0.566 1.056) 1.198 3.368 ( -0.000 -0.199 -0.325) 0.381 3.399 ( 0.000 1.479 0.071) 1.481 3.537 ( 0.000 3.265 -0.086) 3.266 3.559 ( -0.000 -3.910 0.259) 3.918 3.785 ( 0.000 1.563 -0.330) 1.597 3.812 ( -0.000 -0.384 0.030) 0.385 4.363 ( 0.000 2.659 -0.030) 2.659 4.367 ( -0.000 -2.315 0.034) 2.315 4.436 ( 0.000 1.693 -1.419) 2.209 4.487 ( -0.000 -1.318 -0.077) 1.320 4.936 ( -0.000 -1.277 -0.528) 1.382 5.017 ( 0.000 3.594 0.751) 3.671 5.324 ( 0.000 0.527 -0.074) 0.533 5.347 ( -0.000 -0.997 0.302) 1.041 8.151 ( -0.000 -3.135 -0.097) 3.136 8.166 ( 0.000 3.487 0.173) 3.492 8.340 ( -0.000 -0.063 -0.006) 0.063 8.342 ( -0.000 -0.104 0.094) 0.140 9.101 ( -0.000 -1.397 -0.043) 1.397 9.109 ( 0.000 1.194 0.157) 1.204 9.322 ( -0.000 -0.356 0.040) 0.358 9.329 ( 0.000 0.232 0.095) 0.251 10.168 ( 0.000 0.665 -0.068) 0.668 10.179 ( -0.000 -0.411 0.121) 0.429 10.265 ( -0.000 0.076 -0.233) 0.245 10.306 ( 0.000 0.605 0.364) 0.706 10.342 ( 0.000 2.017 -0.138) 2.021 10.442 ( -0.000 -2.111 2.575) 3.330 10.724 ( -0.000 -0.488 -0.304) 0.575 10.772 ( 0.000 -0.157 0.462) 0.488 ======================= Grid point 45 (37/54) ======================= q-point: ( 0.42 -0.43 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.350 ( -2.077 3.153 0.000) 3.776 0.443 ( -1.492 1.465 0.000) 2.091 0.621 ( 2.813 -10.885 -0.000) 11.243 0.760 ( -5.145 -1.557 -0.000) 5.375 0.853 ( 2.138 -0.942 -0.000) 2.336 0.877 ( -1.270 -1.137 -0.000) 1.705 0.985 ( -0.386 -3.859 -0.000) 3.878 1.042 ( -8.321 -7.927 -0.000) 11.492 1.086 ( -0.301 9.507 0.000) 9.512 1.151 ( 5.378 0.505 -0.000) 5.402 1.258 ( 0.346 4.558 0.000) 4.571 1.320 ( 0.883 -2.657 -0.000) 2.800 1.477 ( 8.033 -1.671 -0.000) 8.205 1.505 ( -1.928 0.933 0.000) 2.142 1.531 ( -2.407 2.157 0.000) 3.232 1.626 ( -2.316 1.065 0.000) 2.549 1.670 ( 3.763 -5.793 -0.000) 6.908 1.701 ( -4.647 9.842 0.000) 10.884 1.804 ( 6.054 0.747 0.000) 6.100 1.862 ( -0.401 0.204 0.000) 0.450 1.915 ( 2.165 -3.418 -0.000) 4.046 1.962 ( -4.076 -0.840 -0.000) 4.162 1.980 ( 5.987 -1.592 -0.000) 6.195 2.033 ( 0.326 2.162 0.000) 2.187 2.126 ( 4.859 -0.442 -0.000) 4.879 2.201 ( 6.165 0.227 -0.000) 6.170 2.652 ( -3.194 -1.248 -0.000) 3.429 2.731 ( -2.362 -0.042 0.000) 2.362 3.234 ( 1.531 2.225 0.000) 2.701 3.322 ( 6.608 -1.506 -0.000) 6.777 3.351 ( -10.972 0.765 0.000) 10.998 3.384 ( 0.333 -0.106 -0.000) 0.349 3.415 ( 1.175 0.333 0.000) 1.221 3.428 ( -3.427 -1.312 -0.000) 3.670 3.790 ( 1.191 0.373 0.000) 1.249 3.861 ( 0.786 -0.075 -0.000) 0.789 4.188 ( -4.799 0.020 0.000) 4.799 4.203 ( -2.295 0.304 0.000) 2.315 4.407 ( 0.202 0.162 0.000) 0.259 4.461 ( -1.249 -0.287 -0.000) 1.282 4.951 ( 0.282 -0.031 -0.000) 0.284 4.971 ( 0.745 0.961 0.000) 1.216 5.305 ( -1.171 -0.722 -0.000) 1.376 5.339 ( 0.303 0.376 0.000) 0.483 8.213 ( 3.785 1.252 0.000) 3.987 8.253 ( 0.878 -1.542 -0.000) 1.774 8.279 ( -2.206 -0.211 0.000) 2.216 8.323 ( -1.101 0.090 0.000) 1.105 9.056 ( -1.177 -0.252 -0.000) 1.204 9.073 ( -0.473 0.262 0.000) 0.541 9.404 ( 1.084 -0.120 -0.000) 1.091 9.416 ( 2.376 0.464 0.000) 2.421 10.189 ( 0.014 1.110 0.000) 1.110 10.199 ( 0.987 0.767 0.000) 1.250 10.249 ( 0.615 -0.633 -0.000) 0.883 10.325 ( 2.336 -1.364 -0.000) 2.705 10.358 ( -1.418 0.575 0.000) 1.530 10.487 ( 1.316 0.385 0.000) 1.371 10.668 ( -2.448 -0.487 -0.000) 2.496 10.764 ( 0.274 -0.095 -0.000) 0.290 ======================= Grid point 48 (38/54) ======================= q-point: (-0.56 0.39 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.447 ( -0.804 1.680 -5.717) 6.013 0.480 ( -0.771 -0.252 -1.064) 1.338 0.588 ( 2.669 -9.067 -3.925) 10.234 0.830 ( 1.527 -3.314 -0.042) 3.650 0.834 ( 0.812 -0.893 -1.426) 1.869 0.861 ( 1.250 -1.432 1.934) 2.712 0.932 ( 3.239 3.315 2.831) 5.431 1.080 ( 0.922 1.173 -2.021) 2.512 1.155 ( -2.904 5.931 -2.667) 7.122 1.218 ( -0.455 -1.613 -1.345) 2.149 1.259 ( 8.267 -0.987 -1.969) 8.555 1.265 ( -2.365 -0.193 -0.605) 2.449 1.298 ( 2.901 0.178 -1.007) 3.076 1.439 ( 3.893 -5.521 1.834) 7.000 1.535 ( 4.291 -0.395 -0.560) 4.346 1.601 ( -0.740 -1.381 -0.936) 1.826 1.665 ( 4.730 0.535 1.392) 4.960 1.689 ( 6.087 1.858 0.167) 6.366 1.735 ( -1.365 -1.746 0.552) 2.284 1.804 ( 2.338 0.657 5.270) 5.802 1.846 ( 1.696 -0.843 -0.190) 1.904 1.906 ( -0.888 -0.472 2.471) 2.667 1.936 ( 3.361 2.229 1.826) 4.427 2.030 ( 2.418 0.212 0.683) 2.522 2.062 ( -1.607 3.493 -1.686) 4.199 2.211 ( -2.189 -3.028 -5.448) 6.606 2.720 ( -2.765 -2.128 -0.639) 3.547 2.783 ( -3.278 -0.314 1.192) 3.502 3.214 ( 2.112 0.442 0.040) 2.158 3.233 ( 1.265 1.554 0.398) 2.043 3.378 ( 0.663 -0.060 -0.444) 0.800 3.389 ( 1.337 0.874 -0.051) 1.598 3.469 ( -1.059 0.882 -0.159) 1.387 3.547 ( -7.746 -1.621 0.344) 7.921 3.771 ( 1.229 0.929 -0.542) 1.633 3.836 ( 1.519 -0.262 -0.053) 1.542 4.272 ( -4.123 1.293 0.044) 4.321 4.325 ( -7.345 -1.004 -0.055) 7.413 4.412 ( -0.161 0.576 -0.596) 0.845 4.493 ( -1.616 -0.841 -0.302) 1.847 4.951 ( -0.259 1.498 0.060) 1.521 4.963 ( 0.394 -0.095 -0.400) 0.569 5.318 ( 0.094 0.020 0.073) 0.121 5.345 ( -1.397 -0.224 0.293) 1.445 8.142 ( 3.051 1.926 0.067) 3.609 8.224 ( 1.377 -2.568 -0.101) 2.916 8.325 ( -1.726 -0.072 -0.000) 1.728 8.336 ( -0.410 0.393 0.101) 0.577 9.082 ( -1.012 0.211 0.125) 1.042 9.099 ( -2.457 -0.729 -0.010) 2.563 9.351 ( 3.262 0.851 0.151) 3.374 9.362 ( 3.064 -0.169 -0.026) 3.069 10.169 ( 1.203 0.843 -0.090) 1.472 10.212 ( -0.369 -0.141 -0.088) 0.405 10.226 ( 1.036 0.687 0.020) 1.244 10.271 ( 0.691 0.658 -0.116) 0.961 10.384 ( 1.834 -1.493 0.265) 2.380 10.455 ( -0.438 1.088 1.174) 1.659 10.715 ( -1.772 -0.513 -0.227) 1.858 10.763 ( -0.985 -0.227 0.707) 1.233 ======================= Grid point 50 (39/54) ======================= q-point: ( 0.20 -0.20 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.247 ( -4.612 0.000 -0.000) 4.612 0.391 ( -1.243 0.000 -0.000) 1.243 0.594 ( -11.547 0.000 -0.000) 11.547 0.790 ( -5.770 0.000 -0.000) 5.770 0.801 ( -3.969 0.000 -0.000) 3.969 0.913 ( 2.718 -0.000 0.000) 2.718 0.979 ( 5.882 -0.000 0.000) 5.882 1.034 ( -1.980 0.000 -0.000) 1.980 1.097 ( 1.753 -0.000 0.000) 1.753 1.170 ( -20.696 0.000 -0.000) 20.696 1.193 ( 2.227 -0.000 0.000) 2.227 1.232 ( 2.087 -0.000 0.000) 2.087 1.426 ( 2.165 -0.000 0.000) 2.165 1.500 ( -2.985 0.000 -0.000) 2.985 1.530 ( -5.525 0.000 -0.000) 5.525 1.542 ( -1.228 0.000 -0.000) 1.228 1.598 ( 6.706 -0.000 0.000) 6.706 1.837 ( 0.725 -0.000 0.000) 0.725 1.839 ( 3.910 -0.000 0.000) 3.910 1.875 ( -4.733 0.000 -0.000) 4.733 1.920 ( -6.885 0.000 -0.000) 6.885 1.945 ( 4.931 -0.000 0.000) 4.931 1.971 ( -2.597 0.000 -0.000) 2.597 1.980 ( -1.087 0.000 -0.000) 1.087 2.198 ( -4.474 0.000 -0.000) 4.474 2.226 ( -2.450 0.000 -0.000) 2.450 2.601 ( -2.462 0.000 -0.000) 2.462 2.719 ( 1.269 -0.000 0.000) 1.269 3.186 ( -2.027 0.000 -0.000) 2.027 3.337 ( -2.500 0.000 -0.000) 2.500 3.338 ( 7.007 -0.000 0.000) 7.007 3.384 ( -0.502 0.000 -0.000) 0.502 3.433 ( 0.646 -0.000 0.000) 0.646 3.491 ( 5.475 -0.000 0.000) 5.475 3.809 ( 0.784 -0.000 0.000) 0.784 3.855 ( -1.344 0.000 -0.000) 1.344 4.171 ( 2.970 -0.000 0.000) 2.970 4.216 ( 4.302 -0.000 0.000) 4.302 4.417 ( 0.763 -0.000 0.000) 0.763 4.449 ( -0.070 0.000 -0.000) 0.070 4.947 ( -1.318 0.000 -0.000) 1.318 5.001 ( 3.558 -0.000 0.000) 3.558 5.301 ( 0.097 -0.000 0.000) 0.097 5.343 ( 0.210 -0.000 0.000) 0.210 8.195 ( -4.272 0.000 -0.000) 4.272 8.267 ( 2.062 -0.000 0.000) 2.062 8.303 ( -0.308 0.000 -0.000) 0.308 8.309 ( 1.293 -0.000 0.000) 1.293 9.049 ( 0.330 -0.000 0.000) 0.330 9.077 ( 1.222 -0.000 0.000) 1.222 9.389 ( -2.406 0.000 -0.000) 2.406 9.428 ( -1.111 0.000 -0.000) 1.111 10.188 ( 0.237 -0.000 0.000) 0.237 10.193 ( -0.531 0.000 -0.000) 0.531 10.283 ( 2.101 -0.000 0.000) 2.101 10.283 ( -2.218 0.000 -0.000) 2.218 10.404 ( 0.513 -0.000 0.000) 0.513 10.521 ( 2.147 -0.000 0.000) 2.147 10.645 ( 0.546 -0.000 0.000) 0.546 10.778 ( 0.662 -0.000 0.000) 0.662 ======================= Grid point 51 (40/54) ======================= q-point: ( 0.70 -0.20 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.476 ( -0.057 -0.277 -0.101) 0.300 0.476 ( -0.057 0.277 0.101) 0.300 0.853 ( -4.266 -4.157 -1.101) 6.057 0.853 ( -4.266 4.157 1.101) 6.057 0.914 ( 0.049 0.203 -4.254) 4.259 0.914 ( 0.049 -0.203 4.254) 4.259 0.978 ( 5.203 -1.472 -1.138) 5.525 0.978 ( 5.203 1.472 1.138) 5.525 1.156 ( -3.110 -4.264 -0.759) 5.332 1.156 ( -3.110 4.264 0.759) 5.332 1.233 ( 2.192 -3.909 -3.055) 5.424 1.233 ( 2.192 3.909 3.055) 5.424 1.454 ( 1.552 1.479 -2.744) 3.482 1.454 ( 1.552 -1.479 2.744) 3.482 1.539 ( -2.842 1.243 -2.372) 3.905 1.539 ( -2.842 -1.243 2.372) 3.905 1.799 ( -5.118 -0.695 -2.460) 5.721 1.799 ( -5.118 0.695 2.460) 5.721 1.823 ( -3.605 -0.372 -1.996) 4.138 1.823 ( -3.605 0.372 1.996) 4.138 1.916 ( -2.319 -1.826 -0.429) 2.982 1.916 ( -2.319 1.826 0.429) 2.982 1.980 ( 1.004 0.966 -2.708) 3.045 1.980 ( 1.004 -0.966 2.708) 3.045 2.191 ( -0.901 0.767 -1.840) 2.188 2.191 ( -0.901 -0.767 1.840) 2.188 2.682 ( 1.482 -0.614 -1.401) 2.130 2.682 ( 1.482 0.614 1.401) 2.130 3.264 ( -2.439 -2.890 -0.259) 3.791 3.264 ( -2.439 2.890 0.259) 3.791 3.381 ( 5.385 -1.665 0.007) 5.636 3.381 ( 5.385 1.665 -0.007) 5.636 3.418 ( 0.110 -0.520 -0.254) 0.589 3.418 ( 0.110 0.520 0.254) 0.589 3.842 ( -0.828 0.410 -0.829) 1.242 3.842 ( -0.828 -0.410 0.829) 1.242 4.196 ( 3.575 -0.385 -0.327) 3.611 4.196 ( 3.575 0.385 0.327) 3.611 4.443 ( 0.778 0.540 -0.555) 1.098 4.443 ( 0.778 -0.540 0.555) 1.098 4.967 ( 0.115 -0.682 -0.560) 0.890 4.967 ( 0.115 0.682 0.560) 0.890 5.313 ( 0.385 -0.173 -0.679) 0.799 5.313 ( 0.385 0.173 0.679) 0.799 8.231 ( -2.623 -1.493 -0.256) 3.029 8.231 ( -2.623 1.493 0.256) 3.029 8.298 ( 1.965 0.232 -0.396) 2.018 8.298 ( 1.965 -0.232 0.396) 2.018 9.062 ( 0.736 -0.139 -0.303) 0.808 9.062 ( 0.736 0.139 0.303) 0.808 9.409 ( -1.673 -0.321 -0.304) 1.730 9.409 ( -1.673 0.321 0.304) 1.730 10.209 ( -0.007 -0.377 -0.342) 0.509 10.209 ( -0.007 0.377 0.342) 0.509 10.267 ( -0.817 -0.741 0.137) 1.112 10.267 ( -0.817 0.741 -0.137) 1.112 10.416 ( -0.638 0.693 -1.502) 1.773 10.416 ( -0.638 -0.693 1.502) 1.773 10.697 ( 1.049 -0.256 -1.365) 1.740 10.697 ( 1.049 0.256 1.365) 1.740 ======================= Grid point 54 (41/54) ======================= q-point: (-0.54 0.21 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.487 ( -0.000 -2.071 0.565) 2.147 0.521 ( -0.000 -2.169 -0.891) 2.345 0.647 ( 0.000 2.047 2.416) 3.167 0.757 ( -0.000 -0.085 -7.053) 7.054 0.779 ( 0.000 8.483 4.771) 9.733 0.860 ( -0.000 -6.008 -1.078) 6.104 0.897 ( -0.000 1.378 -4.248) 4.466 1.084 ( 0.000 -0.077 1.597) 1.599 1.187 ( -0.000 0.445 -5.628) 5.645 1.247 ( 0.000 6.369 -0.600) 6.397 1.276 ( 0.000 0.532 -0.662) 0.849 1.300 ( 0.000 3.452 -3.403) 4.848 1.357 ( -0.000 -5.379 -3.200) 6.259 1.392 ( 0.000 0.785 4.045) 4.121 1.477 ( -0.000 -9.737 0.392) 9.745 1.547 ( -0.000 -1.569 2.493) 2.946 1.587 ( 0.000 -0.555 7.477) 7.498 1.597 ( 0.000 1.248 1.767) 2.164 1.616 ( -0.000 -4.193 0.595) 4.235 1.768 ( -0.000 -1.844 0.557) 1.927 1.802 ( 0.000 2.834 2.644) 3.876 1.894 ( -0.000 -0.836 -2.541) 2.675 1.933 ( 0.000 4.182 -0.347) 4.196 1.961 ( -0.000 -1.990 2.141) 2.923 2.126 ( 0.000 6.650 -1.833) 6.898 2.350 ( -0.000 -4.424 -4.603) 6.385 2.767 ( -0.000 -2.012 -1.086) 2.286 2.782 ( 0.000 0.225 2.502) 2.513 3.186 ( 0.000 1.056 -0.019) 1.056 3.223 ( -0.000 -0.266 0.002) 0.266 3.375 ( 0.000 0.920 -0.021) 0.921 3.381 ( -0.000 -0.200 -0.719) 0.746 3.480 ( 0.000 2.729 -0.163) 2.734 3.612 ( -0.000 -2.390 0.647) 2.476 3.770 ( 0.000 1.030 -0.722) 1.257 3.819 ( -0.000 -0.396 -0.008) 0.396 4.320 ( 0.000 1.887 -0.092) 1.890 4.405 ( -0.000 -1.594 -0.033) 1.594 4.431 ( 0.000 1.065 -0.961) 1.435 4.522 ( -0.000 -1.681 -0.645) 1.800 4.946 ( 0.000 2.179 0.629) 2.268 4.979 ( -0.000 -1.210 -1.486) 1.916 5.316 ( 0.000 0.450 -0.085) 0.458 5.354 ( -0.000 -0.540 0.509) 0.742 8.109 ( 0.000 2.189 0.112) 2.192 8.213 ( -0.000 -2.854 -0.200) 2.861 8.338 ( 0.000 0.351 -0.028) 0.352 8.341 ( 0.000 -0.027 0.115) 0.118 9.090 ( 0.000 0.461 0.187) 0.498 9.133 ( -0.000 -1.824 -0.060) 1.825 9.313 ( 0.000 1.064 0.169) 1.078 9.321 ( 0.000 0.286 -0.040) 0.288 10.160 ( 0.000 0.258 -0.162) 0.305 10.184 ( -0.000 -0.260 0.111) 0.283 10.254 ( 0.000 2.111 -0.458) 2.160 10.283 ( 0.000 0.538 0.492) 0.729 10.318 ( 0.000 0.322 0.177) 0.367 10.441 ( -0.000 -1.648 1.673) 2.348 10.739 ( -0.000 -0.339 -0.458) 0.569 10.761 ( 0.000 -0.089 0.896) 0.901 ======================= Grid point 56 (42/54) ======================= q-point: ( 0.22 -0.38 -0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.392 ( -2.599 -0.000 -5.981) 6.521 0.449 ( -1.561 -0.000 -2.255) 2.743 0.725 ( -3.234 0.000 1.005) 3.386 0.867 ( 2.491 -0.000 -0.971) 2.674 0.874 ( 1.494 -0.000 -4.819) 5.045 0.920 ( -5.257 0.000 -1.019) 5.355 0.929 ( 2.130 -0.000 -1.419) 2.559 1.005 ( 4.356 0.000 4.347) 6.154 1.144 ( -6.242 0.000 -0.351) 6.252 1.166 ( 4.246 -0.000 -1.799) 4.612 1.189 ( -3.477 0.000 -0.389) 3.498 1.374 ( 0.675 -0.000 -0.728) 0.993 1.458 ( -7.967 0.000 3.701) 8.784 1.486 ( 5.096 -0.000 0.198) 5.100 1.528 ( 0.353 -0.000 -1.159) 1.212 1.566 ( -1.579 0.000 -0.186) 1.590 1.648 ( -0.404 -0.000 -2.657) 2.688 1.775 ( 4.821 -0.000 0.038) 4.822 1.784 ( 2.988 -0.000 -2.977) 4.218 1.861 ( 2.711 -0.000 0.458) 2.750 1.919 ( 1.954 0.000 3.826) 4.296 1.934 ( 2.486 -0.000 1.024) 2.689 1.989 ( 0.939 0.000 0.971) 1.351 2.020 ( -1.738 -0.000 -1.349) 2.200 2.134 ( 8.485 -0.000 0.584) 8.505 2.205 ( 1.112 -0.000 -0.581) 1.255 2.674 ( -3.653 0.000 -0.781) 3.735 2.726 ( -2.108 0.000 0.561) 2.182 3.208 ( 2.016 -0.000 0.290) 2.037 3.317 ( -0.140 0.000 0.002) 0.140 3.357 ( -4.430 0.000 0.673) 4.481 3.394 ( 0.586 -0.000 -0.648) 0.873 3.407 ( 0.815 -0.000 0.371) 0.895 3.443 ( -2.956 0.000 -0.389) 2.982 3.794 ( 1.649 -0.000 -0.752) 1.812 3.862 ( 0.592 -0.000 0.004) 0.592 4.189 ( -5.172 0.000 -0.180) 5.175 4.197 ( -2.023 0.000 0.255) 2.039 4.410 ( 0.440 -0.000 -0.476) 0.648 4.465 ( -1.644 0.000 -0.061) 1.645 4.949 ( 1.680 -0.000 0.050) 1.681 4.966 ( -0.506 0.000 -0.229) 0.555 5.314 ( -1.384 0.000 0.003) 1.384 5.330 ( 0.635 -0.000 0.356) 0.728 8.200 ( 4.193 -0.000 0.014) 4.193 8.267 ( -1.916 0.000 0.010) 1.916 8.287 ( -0.048 -0.000 -0.080) 0.093 8.318 ( -0.856 0.000 0.142) 0.868 9.060 ( -1.466 0.000 -0.097) 1.469 9.068 ( -0.303 0.000 0.176) 0.351 9.406 ( 0.789 -0.000 -0.052) 0.791 9.408 ( 2.689 -0.000 0.259) 2.701 10.178 ( 0.867 -0.000 -0.122) 0.876 10.193 ( 0.383 -0.000 0.013) 0.383 10.256 ( 0.489 -0.000 -0.090) 0.498 10.337 ( 3.825 -0.000 -0.016) 3.825 10.354 ( -3.055 0.000 0.053) 3.055 10.476 ( 2.193 -0.000 0.757) 2.319 10.676 ( -2.568 0.000 -0.309) 2.587 10.752 ( -0.073 0.000 1.279) 1.281 ======================= Grid point 59 (43/54) ======================= q-point: ( 0.23 0.43 -0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.504 ( -0.473 -0.000 -0.995) 1.101 0.532 ( -1.415 -0.000 -3.515) 3.789 0.742 ( 4.861 -0.000 0.656) 4.905 0.747 ( 7.058 0.000 6.595) 9.660 0.827 ( 5.292 -0.000 -0.910) 5.370 0.886 ( 1.328 -0.000 -4.037) 4.250 0.933 ( 0.600 -0.000 -1.937) 2.028 1.022 ( -5.690 0.000 2.131) 6.076 1.204 ( 1.642 -0.000 -5.387) 5.632 1.223 ( -3.797 0.000 0.520) 3.832 1.292 ( 5.871 -0.000 0.767) 5.921 1.329 ( 11.002 -0.000 -3.728) 11.616 1.337 ( -4.487 0.000 -2.327) 5.055 1.424 ( 1.091 0.000 5.359) 5.469 1.563 ( -0.119 0.000 0.647) 0.658 1.612 ( -2.741 0.000 2.375) 3.627 1.648 ( 1.520 -0.000 -2.546) 2.965 1.655 ( 5.511 0.000 3.835) 6.714 1.686 ( 5.805 -0.000 2.666) 6.388 1.769 ( 6.474 -0.000 -1.011) 6.553 1.846 ( 3.367 -0.000 2.169) 4.006 1.861 ( 0.213 0.000 1.656) 1.669 1.903 ( -1.075 -0.000 -1.566) 1.899 2.016 ( 3.628 -0.000 0.132) 3.630 2.047 ( 0.065 -0.000 -1.472) 1.473 2.329 ( -6.232 0.000 -3.300) 7.052 2.749 ( -2.598 0.000 2.407) 3.542 2.755 ( -2.947 0.000 -0.816) 3.058 3.209 ( -1.469 0.000 0.088) 1.472 3.214 ( 4.007 -0.000 -0.137) 4.009 3.381 ( 1.276 -0.000 -0.047) 1.277 3.391 ( 0.638 -0.000 -0.751) 0.985 3.467 ( 0.905 -0.000 -0.383) 0.983 3.554 ( -8.364 0.000 0.593) 8.385 3.777 ( 1.627 -0.000 -0.897) 1.858 3.840 ( 1.419 -0.000 -0.062) 1.420 4.258 ( -3.856 0.000 0.077) 3.856 4.336 ( -7.733 0.000 -0.130) 7.734 4.420 ( -0.131 -0.000 -0.771) 0.782 4.512 ( -2.460 0.000 -0.590) 2.530 4.928 ( 0.463 -0.000 0.200) 0.504 4.987 ( -0.466 -0.000 -1.273) 1.356 5.314 ( 0.243 0.000 0.181) 0.304 5.342 ( -1.486 0.000 0.305) 1.517 8.122 ( 3.365 -0.000 0.051) 3.366 8.254 ( 1.030 -0.000 -0.137) 1.039 8.325 ( -1.685 0.000 0.046) 1.686 8.328 ( -0.426 0.000 0.043) 0.428 9.076 ( -0.837 0.000 0.226) 0.867 9.109 ( -3.214 0.000 -0.094) 3.215 9.338 ( 3.423 -0.000 0.226) 3.431 9.364 ( 3.294 -0.000 -0.076) 3.295 10.166 ( 0.629 -0.000 -0.262) 0.681 10.200 ( -1.497 0.000 0.051) 1.498 10.241 ( 5.080 -0.000 -0.452) 5.100 10.259 ( -0.452 0.000 -0.014) 0.452 10.393 ( 4.678 -0.000 0.683) 4.728 10.421 ( -3.382 0.000 1.096) 3.555 10.727 ( -1.658 0.000 -0.423) 1.711 10.746 ( -1.461 0.000 1.203) 1.893 ======================= Grid point 63 (44/54) ======================= q-point: (-0.25 0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.245 ( -0.000 -7.965 -0.000) 7.965 0.464 ( -0.000 -2.360 -0.000) 2.360 0.478 ( 0.000 2.435 0.000) 2.435 0.628 ( -0.000 -13.710 -0.000) 13.710 0.736 ( -0.000 -3.570 -0.000) 3.570 0.923 ( -0.000 -18.100 -0.000) 18.100 0.936 ( 0.000 1.420 0.000) 1.420 0.992 ( 0.000 2.165 0.000) 2.165 1.109 ( 0.000 6.329 0.000) 6.329 1.152 ( 0.000 3.466 0.000) 3.466 1.263 ( 0.000 1.985 0.000) 1.985 1.274 ( 0.000 0.826 0.000) 0.826 1.321 ( 0.000 0.882 0.000) 0.882 1.411 ( -0.000 -3.362 -0.000) 3.362 1.467 ( -0.000 -0.614 -0.000) 0.614 1.487 ( 0.000 1.376 0.000) 1.376 1.602 ( -0.000 -2.657 -0.000) 2.657 1.650 ( -0.000 -0.061 -0.000) 0.061 1.778 ( 0.000 1.710 0.000) 1.710 1.791 ( -0.000 -0.538 -0.000) 0.538 1.864 ( 0.000 3.739 0.000) 3.739 2.005 ( -0.000 -3.457 -0.000) 3.457 2.009 ( -0.000 -0.924 -0.000) 0.924 2.035 ( 0.000 3.467 0.000) 3.467 2.047 ( 0.000 0.191 0.000) 0.191 2.062 ( -0.000 -1.693 -0.000) 1.693 2.681 ( -0.000 -3.872 -0.000) 3.872 2.816 ( -0.000 -1.069 -0.000) 1.069 3.222 ( 0.000 2.010 0.000) 2.010 3.248 ( 0.000 1.299 0.000) 1.299 3.364 ( -0.000 -0.144 -0.000) 0.144 3.399 ( 0.000 1.573 0.000) 1.573 3.536 ( 0.000 3.266 0.000) 3.266 3.562 ( -0.000 -4.003 -0.000) 4.003 3.781 ( 0.000 1.636 0.000) 1.636 3.812 ( -0.000 -0.336 -0.000) 0.336 4.363 ( 0.000 2.677 0.000) 2.677 4.367 ( -0.000 -2.284 -0.000) 2.284 4.420 ( 0.000 0.766 0.000) 0.766 4.486 ( -0.000 -1.122 -0.000) 1.122 4.931 ( -0.000 -1.125 -0.000) 1.125 5.024 ( 0.000 3.810 0.000) 3.810 5.324 ( 0.000 0.499 0.000) 0.499 5.350 ( -0.000 -1.033 -0.000) 1.033 8.150 ( -0.000 -3.120 -0.000) 3.120 8.168 ( 0.000 3.555 0.000) 3.555 8.340 ( -0.000 -0.068 -0.000) 0.068 8.343 ( -0.000 -0.106 -0.000) 0.106 9.100 ( -0.000 -1.404 -0.000) 1.404 9.111 ( 0.000 1.208 0.000) 1.208 9.323 ( -0.000 -0.343 -0.000) 0.343 9.330 ( 0.000 0.224 0.000) 0.224 10.168 ( 0.000 0.663 0.000) 0.663 10.180 ( -0.000 -0.335 -0.000) 0.335 10.263 ( 0.000 0.135 0.000) 0.135 10.309 ( 0.000 0.509 0.000) 0.509 10.341 ( 0.000 1.845 0.000) 1.845 10.472 ( -0.000 -0.467 -0.000) 0.467 10.721 ( -0.000 -0.525 -0.000) 0.525 10.776 ( -0.000 -0.216 -0.000) 0.216 ======================= Grid point 64 (45/54) ======================= q-point: ( 0.25 0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.453 ( 0.000 0.000 7.864) 7.864 0.517 ( 0.000 0.000 8.397) 8.397 0.531 ( 0.000 0.000 0.389) 0.389 0.560 ( 0.000 0.000 1.632) 1.632 0.900 ( -0.000 -0.000 -5.314) 5.314 0.941 ( 0.000 0.000 0.545) 0.545 0.995 ( -0.000 -0.000 -6.835) 6.835 1.001 ( 0.000 0.000 6.180) 6.180 1.191 ( -0.000 -0.000 -0.349) 0.349 1.193 ( 0.000 0.000 9.422) 9.422 1.283 ( -0.000 -0.000 -4.178) 4.178 1.289 ( 0.000 0.000 1.103) 1.103 1.321 ( -0.000 -0.000 -0.127) 0.127 1.405 ( -0.000 -0.000 -0.718) 0.718 1.491 ( 0.000 0.000 1.780) 1.780 1.521 ( 0.000 0.000 2.539) 2.539 1.546 ( 0.000 0.000 2.476) 2.476 1.649 ( -0.000 -0.000 -0.955) 0.955 1.684 ( 0.000 0.000 1.724) 1.724 1.711 ( -0.000 -0.000 -2.029) 2.029 1.773 ( 0.000 0.000 0.232) 0.232 1.894 ( -0.000 -0.000 -0.691) 0.691 1.944 ( -0.000 -0.000 -1.244) 1.244 1.970 ( -0.000 -0.000 -1.409) 1.409 2.071 ( -0.000 -0.000 -0.519) 0.519 2.467 ( -0.000 -0.000 -2.776) 2.776 2.717 ( 0.000 0.000 3.543) 3.543 2.801 ( -0.000 -0.000 -0.505) 0.505 3.181 ( -0.000 -0.000 -0.391) 0.391 3.236 ( -0.000 -0.000 -0.667) 0.667 3.367 ( 0.000 0.000 0.010) 0.010 3.400 ( -0.000 -0.000 -0.923) 0.923 3.456 ( -0.000 -0.000 -0.174) 0.174 3.620 ( 0.000 0.000 0.668) 0.668 3.776 ( -0.000 -0.000 -0.853) 0.853 3.824 ( -0.000 -0.000 -0.002) 0.002 4.304 ( -0.000 -0.000 -0.154) 0.154 4.422 ( -0.000 -0.000 -0.107) 0.107 4.438 ( -0.000 -0.000 -0.811) 0.811 4.561 ( -0.000 -0.000 -1.083) 1.083 4.917 ( 0.000 0.000 0.397) 0.397 5.029 ( -0.000 -0.000 -2.149) 2.149 5.313 ( -0.000 -0.000 -0.101) 0.101 5.349 ( 0.000 0.000 0.482) 0.482 8.086 ( 0.000 0.000 0.057) 0.057 8.247 ( -0.000 -0.000 -0.235) 0.235 8.333 ( -0.000 -0.000 -0.086) 0.086 8.339 ( 0.000 0.000 0.120) 0.120 9.083 ( 0.000 0.000 0.181) 0.181 9.156 ( -0.000 -0.000 -0.071) 0.071 9.296 ( 0.000 0.000 0.184) 0.184 9.319 ( -0.000 -0.000 -0.102) 0.102 10.166 ( -0.000 -0.000 -0.317) 0.317 10.183 ( 0.000 0.000 0.198) 0.198 10.226 ( 0.000 0.000 0.034) 0.034 10.272 ( 0.000 0.000 0.288) 0.288 10.313 ( 0.000 0.000 0.230) 0.230 10.428 ( 0.000 0.000 1.345) 1.345 10.742 ( 0.000 0.000 0.994) 0.994 10.752 ( -0.000 -0.000 -0.524) 0.524 ======================= Grid point 70 (46/54) ======================= q-point: (-0.48 0.47 -0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.367 ( 0.218 -0.273 -0.000) 0.349 0.471 ( -1.241 0.012 0.000) 1.241 0.555 ( 3.121 -8.476 -0.000) 9.032 0.809 ( 1.939 -1.191 -0.000) 2.276 0.824 ( -1.452 -5.865 -0.000) 6.042 0.898 ( -0.902 -0.188 -0.000) 0.921 0.986 ( 0.416 -1.420 -0.000) 1.479 1.027 ( 6.025 4.051 0.000) 7.260 1.130 ( -3.874 7.046 0.000) 8.041 1.202 ( 6.111 -2.395 -0.000) 6.564 1.239 ( 3.355 -0.498 -0.000) 3.392 1.262 ( -0.257 2.376 0.000) 2.390 1.288 ( 3.104 -0.784 -0.000) 3.201 1.460 ( 3.141 -7.171 -0.000) 7.829 1.522 ( 6.270 0.149 -0.000) 6.271 1.595 ( -3.579 -0.918 -0.000) 3.695 1.682 ( 4.572 0.208 -0.000) 4.577 1.687 ( 5.973 2.312 0.000) 6.404 1.739 ( -3.415 -0.847 -0.000) 3.519 1.833 ( 4.081 -0.343 -0.000) 4.095 1.852 ( 1.469 0.577 0.000) 1.578 1.931 ( 0.574 2.643 0.000) 2.705 2.021 ( 1.134 -0.356 -0.000) 1.188 2.021 ( -1.128 1.550 0.000) 1.917 2.041 ( -1.807 -2.073 -0.000) 2.750 2.127 ( 2.196 -1.172 -0.000) 2.489 2.714 ( -2.738 -2.211 -0.000) 3.520 2.795 ( -3.489 -0.493 -0.000) 3.524 3.214 ( 2.210 0.489 0.000) 2.263 3.237 ( 1.288 1.813 0.000) 2.223 3.373 ( 0.631 -0.062 -0.000) 0.634 3.388 ( 1.415 0.911 0.000) 1.683 3.468 ( -1.137 0.926 0.000) 1.466 3.551 ( -7.819 -1.674 -0.000) 7.996 3.766 ( 1.138 0.946 0.000) 1.480 3.835 ( 1.532 -0.222 -0.000) 1.548 4.272 ( -4.035 1.273 0.000) 4.231 4.324 ( -7.394 -0.989 -0.000) 7.460 4.406 ( -0.069 0.449 0.000) 0.454 4.490 ( -1.455 -0.695 -0.000) 1.613 4.950 ( -0.154 0.464 0.000) 0.489 4.960 ( 0.367 1.154 0.000) 1.211 5.319 ( 0.128 -0.044 -0.000) 0.135 5.348 ( -1.412 -0.182 -0.000) 1.424 8.143 ( 3.048 1.966 0.000) 3.627 8.223 ( 1.382 -2.590 -0.000) 2.935 8.325 ( -1.786 -0.103 0.000) 1.789 8.337 ( -0.338 0.443 0.000) 0.557 9.084 ( -1.085 0.142 0.000) 1.094 9.099 ( -2.383 -0.635 -0.000) 2.466 9.352 ( 3.289 0.843 0.000) 3.395 9.362 ( 3.057 -0.160 -0.000) 3.061 10.168 ( 1.218 0.883 0.000) 1.504 10.211 ( -0.392 -0.115 -0.000) 0.408 10.226 ( 1.024 0.670 0.000) 1.224 10.270 ( 0.557 0.648 0.000) 0.854 10.387 ( 1.801 -1.656 -0.000) 2.446 10.467 ( -0.574 1.509 0.000) 1.615 10.713 ( -1.775 -0.531 -0.000) 1.853 10.770 ( -0.810 -0.294 -0.000) 0.862 ======================= Grid point 73 (47/54) ======================= q-point: (-0.46 0.29 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.452 ( -0.000 0.492 -6.769) 6.787 0.489 ( -0.000 -0.879 -0.219) 0.906 0.559 ( -0.000 -8.802 -4.389) 9.835 0.785 ( 0.000 0.525 3.097) 3.141 0.838 ( -0.000 -7.777 -0.657) 7.805 0.842 ( 0.000 3.184 0.197) 3.190 0.879 ( 0.000 6.538 5.049) 8.261 1.067 ( -0.000 0.817 -3.330) 3.429 1.070 ( -0.000 1.620 -6.282) 6.487 1.217 ( 0.000 6.331 -1.910) 6.613 1.245 ( 0.000 5.356 -1.397) 5.535 1.259 ( -0.000 -0.919 -0.926) 1.305 1.307 ( -0.000 -7.377 -1.765) 7.586 1.446 ( 0.000 0.959 1.398) 1.695 1.499 ( -0.000 -7.893 1.376) 8.012 1.540 ( -0.000 -4.947 -0.596) 4.983 1.620 ( 0.000 1.698 0.681) 1.830 1.647 ( -0.000 -4.070 1.598) 4.372 1.747 ( 0.000 1.943 5.545) 5.875 1.778 ( -0.000 -0.480 0.637) 0.798 1.847 ( -0.000 -2.251 -2.296) 3.215 1.885 ( 0.000 1.098 5.338) 5.450 1.928 ( 0.000 4.568 1.487) 4.804 2.006 ( -0.000 -1.045 2.098) 2.344 2.086 ( 0.000 4.669 -1.948) 5.059 2.236 ( -0.000 -3.834 -7.206) 8.162 2.749 ( -0.000 -2.391 -0.694) 2.490 2.820 ( 0.000 -0.467 1.384) 1.460 3.187 ( 0.000 1.355 0.108) 1.359 3.226 ( 0.000 0.421 0.206) 0.469 3.370 ( -0.000 -0.096 -0.415) 0.426 3.373 ( 0.000 1.156 -0.114) 1.161 3.478 ( 0.000 2.712 -0.083) 2.713 3.622 ( -0.000 -2.593 0.432) 2.629 3.758 ( 0.000 1.150 -0.444) 1.233 3.819 ( -0.000 -0.282 -0.058) 0.288 4.318 ( 0.000 1.883 -0.042) 1.884 4.404 ( -0.000 -1.546 -0.007) 1.546 4.414 ( 0.000 0.754 -0.700) 1.029 4.511 ( -0.000 -1.080 -0.491) 1.186 4.956 ( 0.000 2.580 0.393) 2.610 4.957 ( -0.000 -0.888 -0.794) 1.192 5.316 ( 0.000 0.372 -0.018) 0.372 5.362 ( -0.000 -0.579 0.347) 0.675 8.110 ( 0.000 2.294 0.072) 2.295 8.210 ( -0.000 -2.870 -0.106) 2.872 8.337 ( 0.000 0.406 -0.022) 0.407 8.344 ( 0.000 -0.052 0.104) 0.117 9.094 ( 0.000 0.459 0.146) 0.481 9.132 ( -0.000 -1.797 -0.045) 1.797 9.316 ( 0.000 1.044 0.109) 1.050 9.321 ( 0.000 0.327 0.006) 0.327 10.157 ( 0.000 0.348 -0.099) 0.361 10.185 ( -0.000 -0.261 0.057) 0.267 10.249 ( 0.000 1.666 -0.178) 1.676 10.292 ( 0.000 0.672 0.359) 0.762 10.321 ( 0.000 0.173 0.121) 0.211 10.471 ( -0.000 -1.044 1.269) 1.643 10.733 ( -0.000 -0.406 -0.244) 0.474 10.775 ( 0.000 -0.205 0.564) 0.600 ======================= Grid point 75 (48/54) ======================= q-point: ( 0.30 -0.30 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.322 ( -3.201 0.000 -0.000) 3.201 0.425 ( -2.207 0.000 -0.000) 2.207 0.771 ( -7.393 0.000 -0.000) 7.393 0.785 ( 5.460 -0.000 0.000) 5.460 0.855 ( 3.055 -0.000 0.000) 3.055 0.909 ( -6.388 0.000 -0.000) 6.388 0.917 ( 0.484 -0.000 0.000) 0.484 1.055 ( 2.273 -0.000 0.000) 2.273 1.142 ( -7.500 0.000 -0.000) 7.500 1.146 ( 7.470 -0.000 0.000) 7.470 1.185 ( -1.343 0.000 -0.000) 1.343 1.362 ( 0.460 -0.000 0.000) 0.460 1.488 ( 5.808 -0.000 0.000) 5.808 1.499 ( -9.468 0.000 -0.000) 9.468 1.518 ( 0.686 -0.000 0.000) 0.686 1.564 ( -1.200 0.000 -0.000) 1.200 1.617 ( -1.132 0.000 -0.000) 1.132 1.750 ( 3.750 -0.000 0.000) 3.750 1.774 ( 4.742 -0.000 0.000) 4.742 1.867 ( 2.256 -0.000 0.000) 2.256 1.938 ( 4.286 -0.000 0.000) 4.286 1.968 ( -3.082 0.000 -0.000) 3.082 1.999 ( 0.077 -0.000 0.000) 0.077 2.007 ( -2.389 0.000 -0.000) 2.389 2.140 ( 9.368 -0.000 0.000) 9.368 2.195 ( 4.720 -0.000 0.000) 4.720 2.666 ( -3.884 0.000 -0.000) 3.884 2.731 ( -2.583 0.000 -0.000) 2.583 3.211 ( 1.949 -0.000 0.000) 1.949 3.317 ( -0.980 0.000 -0.000) 0.980 3.365 ( -3.178 0.000 -0.000) 3.178 3.385 ( 0.312 -0.000 0.000) 0.312 3.412 ( 1.530 -0.000 0.000) 1.530 3.439 ( -3.416 0.000 -0.000) 3.416 3.786 ( 1.532 -0.000 0.000) 1.532 3.862 ( 0.673 -0.000 0.000) 0.673 4.187 ( -5.212 0.000 -0.000) 5.212 4.199 ( -1.967 0.000 -0.000) 1.967 4.405 ( 0.377 -0.000 0.000) 0.377 4.464 ( -1.482 0.000 -0.000) 1.482 4.949 ( 1.701 -0.000 0.000) 1.701 4.963 ( -0.286 0.000 -0.000) 0.286 5.314 ( -1.498 0.000 -0.000) 1.498 5.333 ( 0.720 -0.000 0.000) 0.720 8.200 ( 4.181 -0.000 0.000) 4.181 8.267 ( -2.000 0.000 -0.000) 2.000 8.286 ( 0.035 -0.000 0.000) 0.035 8.320 ( -0.820 0.000 -0.000) 0.820 9.059 ( -1.484 0.000 -0.000) 1.484 9.069 ( -0.292 0.000 -0.000) 0.292 9.406 ( 0.776 -0.000 0.000) 0.776 9.411 ( 2.753 -0.000 0.000) 2.753 10.176 ( 0.889 -0.000 0.000) 0.889 10.193 ( 0.414 -0.000 0.000) 0.414 10.256 ( 0.390 -0.000 0.000) 0.390 10.335 ( 5.346 -0.000 0.000) 5.346 10.356 ( -4.739 0.000 -0.000) 4.739 10.483 ( 2.506 -0.000 0.000) 2.506 10.673 ( -2.662 0.000 -0.000) 2.662 10.765 ( 0.258 -0.000 0.000) 0.258 ======================= Grid point 81 (49/54) ======================= q-point: ( 0.32 -0.48 -0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.434 ( -1.691 -0.000 -5.621) 5.870 0.479 ( -1.441 -0.000 -1.228) 1.894 0.706 ( 3.109 -0.000 -2.743) 4.146 0.818 ( 2.004 -0.000 -1.039) 2.258 0.863 ( 4.188 -0.000 2.602) 4.931 0.881 ( 6.038 0.000 5.242) 7.996 0.897 ( -1.153 -0.000 -1.166) 1.640 1.049 ( -5.870 0.000 0.708) 5.912 1.096 ( 2.444 -0.000 -5.602) 6.112 1.222 ( 1.738 -0.000 -0.391) 1.781 1.251 ( 11.496 -0.000 -3.407) 11.990 1.291 ( 7.311 -0.000 -0.352) 7.320 1.294 ( -4.890 0.000 -2.000) 5.283 1.508 ( 4.865 -0.000 2.391) 5.421 1.565 ( -2.548 0.000 0.135) 2.551 1.612 ( -1.969 0.000 -0.846) 2.143 1.628 ( -4.709 0.000 0.293) 4.718 1.668 ( 5.286 -0.000 0.139) 5.288 1.759 ( 2.014 -0.000 -0.278) 2.034 1.804 ( 4.891 0.000 3.936) 6.278 1.867 ( -1.980 0.000 -0.860) 2.159 1.893 ( 6.519 -0.000 0.287) 6.526 1.924 ( 1.151 0.000 6.716) 6.814 2.021 ( 0.416 -0.000 -0.896) 0.988 2.027 ( 1.322 -0.000 0.876) 1.586 2.240 ( -3.052 -0.000 -5.857) 6.604 2.741 ( -2.988 0.000 -0.569) 3.042 2.786 ( -3.428 0.000 1.360) 3.688 3.212 ( -0.964 0.000 0.145) 0.974 3.213 ( 4.143 -0.000 0.000) 4.143 3.379 ( 0.670 -0.000 -0.447) 0.806 3.380 ( 1.552 -0.000 -0.084) 1.555 3.461 ( 0.647 -0.000 -0.206) 0.679 3.564 ( -8.637 0.000 0.404) 8.647 3.762 ( 1.446 -0.000 -0.565) 1.552 3.838 ( 1.485 -0.000 -0.094) 1.488 4.259 ( -3.593 0.000 0.069) 3.593 4.334 ( -7.858 0.000 -0.068) 7.858 4.407 ( -0.007 -0.000 -0.507) 0.507 4.502 ( -1.841 0.000 -0.459) 1.898 4.932 ( 0.243 -0.000 0.131) 0.276 4.968 ( 0.130 -0.000 -0.689) 0.702 5.318 ( 0.545 -0.000 0.142) 0.563 5.348 ( -1.803 0.000 0.248) 1.820 8.123 ( 3.361 -0.000 0.027) 3.361 8.253 ( 1.097 -0.000 -0.065) 1.099 8.326 ( -1.833 0.000 0.039) 1.833 8.329 ( -0.253 0.000 0.032) 0.255 9.080 ( -0.803 0.000 0.154) 0.818 9.108 ( -3.242 0.000 -0.063) 3.242 9.341 ( 3.509 -0.000 0.155) 3.512 9.363 ( 3.274 -0.000 -0.030) 3.274 10.161 ( 0.656 -0.000 -0.153) 0.674 10.201 ( -1.586 0.000 0.037) 1.587 10.235 ( 4.527 -0.000 -0.185) 4.531 10.259 ( -0.588 0.000 0.020) 0.588 10.404 ( 4.974 -0.000 0.462) 4.995 10.440 ( -3.883 0.000 0.780) 3.961 10.720 ( -1.700 0.000 -0.207) 1.712 10.765 ( -1.024 0.000 0.776) 1.285 ======================= Grid point 86 (50/54) ======================= q-point: ( 0.33 0.33 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.521 ( -0.000 -0.000 -1.115) 1.115 0.547 ( -0.000 -0.000 -3.181) 3.181 0.603 ( 0.000 0.000 7.589) 7.589 0.671 ( 0.000 0.000 7.597) 7.597 0.792 ( -0.000 -0.000 -5.683) 5.683 0.873 ( -0.000 -0.000 -5.263) 5.263 0.931 ( -0.000 -0.000 -0.953) 0.953 1.079 ( 0.000 0.000 1.725) 1.725 1.177 ( -0.000 -0.000 -1.361) 1.361 1.181 ( -0.000 -0.000 -6.142) 6.142 1.235 ( -0.000 -0.000 -3.923) 3.923 1.289 ( 0.000 0.000 0.764) 0.764 1.377 ( 0.000 0.000 3.588) 3.588 1.380 ( -0.000 -0.000 -1.787) 1.787 1.570 ( 0.000 0.000 1.585) 1.585 1.584 ( 0.000 0.000 1.411) 1.411 1.613 ( 0.000 0.000 9.617) 9.617 1.649 ( 0.000 0.000 1.705) 1.705 1.689 ( -0.000 -0.000 -0.700) 0.700 1.698 ( 0.000 0.000 0.399) 0.399 1.790 ( 0.000 0.000 1.983) 1.983 1.872 ( -0.000 -0.000 -1.659) 1.659 1.920 ( -0.000 -0.000 -1.323) 1.323 1.977 ( 0.000 0.000 1.833) 1.833 2.049 ( -0.000 -0.000 -1.613) 1.613 2.393 ( -0.000 -0.000 -4.986) 4.986 2.780 ( 0.000 0.000 2.926) 2.926 2.787 ( -0.000 -0.000 -0.833) 0.833 3.175 ( -0.000 -0.000 -0.178) 0.178 3.226 ( -0.000 -0.000 -0.344) 0.344 3.366 ( -0.000 -0.000 -0.177) 0.177 3.383 ( -0.000 -0.000 -0.788) 0.788 3.452 ( -0.000 -0.000 -0.142) 0.142 3.635 ( 0.000 0.000 0.771) 0.771 3.759 ( -0.000 -0.000 -0.795) 0.795 3.823 ( -0.000 -0.000 -0.093) 0.093 4.301 ( -0.000 -0.000 -0.090) 0.090 4.420 ( -0.000 -0.000 -0.072) 0.072 4.422 ( -0.000 -0.000 -0.859) 0.859 4.540 ( -0.000 -0.000 -1.096) 1.096 4.925 ( 0.000 0.000 0.382) 0.382 4.991 ( -0.000 -0.000 -1.699) 1.699 5.312 ( -0.000 -0.000 -0.028) 0.028 5.359 ( 0.000 0.000 0.533) 0.533 8.087 ( 0.000 0.000 0.049) 0.049 8.243 ( -0.000 -0.000 -0.177) 0.177 8.332 ( -0.000 -0.000 -0.082) 0.082 8.342 ( 0.000 0.000 0.139) 0.139 9.086 ( 0.000 0.000 0.196) 0.196 9.154 ( -0.000 -0.000 -0.093) 0.093 9.299 ( 0.000 0.000 0.189) 0.189 9.318 ( -0.000 -0.000 -0.061) 0.061 10.160 ( -0.000 -0.000 -0.279) 0.279 10.186 ( 0.000 0.000 0.134) 0.134 10.227 ( 0.000 0.000 0.042) 0.042 10.278 ( 0.000 0.000 0.389) 0.389 10.318 ( 0.000 0.000 0.236) 0.236 10.456 ( 0.000 0.000 1.461) 1.461 10.743 ( -0.000 -0.000 -0.413) 0.413 10.762 ( 0.000 0.000 0.968) 0.968 ======================= Grid point 97 (51/54) ======================= q-point: (-0.38 0.37 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.359 ( -0.000 -3.251 -0.000) 3.251 0.486 ( -0.000 -0.181 -0.000) 0.181 0.523 ( -0.000 -6.904 -0.000) 6.904 0.789 ( -0.000 -1.480 -0.000) 1.480 0.830 ( -0.000 -7.778 -0.000) 7.778 0.907 ( 0.000 1.342 0.000) 1.342 0.972 ( 0.000 4.385 0.000) 4.385 0.979 ( -0.000 -0.115 -0.000) 0.115 0.979 ( 0.000 6.772 0.000) 6.772 1.195 ( 0.000 5.954 0.000) 5.954 1.235 ( 0.000 4.916 0.000) 4.916 1.249 ( -0.000 -0.815 -0.000) 0.815 1.290 ( -0.000 -7.761 -0.000) 7.761 1.456 ( 0.000 1.771 0.000) 1.771 1.515 ( -0.000 -7.063 -0.000) 7.063 1.537 ( -0.000 -7.054 -0.000) 7.054 1.626 ( 0.000 1.934 0.000) 1.934 1.663 ( -0.000 -3.985 -0.000) 3.985 1.790 ( 0.000 1.490 0.000) 1.490 1.795 ( 0.000 3.184 0.000) 3.184 1.818 ( -0.000 -4.453 -0.000) 4.453 1.901 ( 0.000 7.260 0.000) 7.260 2.029 ( 0.000 1.672 0.000) 1.672 2.064 ( -0.000 -2.529 -0.000) 2.529 2.065 ( 0.000 1.297 0.000) 1.297 2.088 ( -0.000 -3.395 -0.000) 3.395 2.743 ( -0.000 -2.511 -0.000) 2.511 2.834 ( -0.000 -0.723 -0.000) 0.723 3.188 ( 0.000 1.486 0.000) 1.486 3.228 ( 0.000 0.766 0.000) 0.766 3.366 ( -0.000 -0.063 -0.000) 0.063 3.372 ( 0.000 1.225 0.000) 1.225 3.477 ( 0.000 2.712 0.000) 2.712 3.627 ( -0.000 -2.675 -0.000) 2.675 3.754 ( 0.000 1.190 0.000) 1.190 3.818 ( -0.000 -0.262 -0.000) 0.262 4.318 ( 0.000 1.877 0.000) 1.877 4.404 ( -0.000 -1.537 -0.000) 1.537 4.407 ( 0.000 0.559 0.000) 0.559 4.506 ( -0.000 -0.870 -0.000) 0.870 4.950 ( -0.000 -0.777 -0.000) 0.777 4.960 ( 0.000 2.735 0.000) 2.735 5.315 ( 0.000 0.346 0.000) 0.346 5.366 ( -0.000 -0.592 -0.000) 0.592 8.111 ( 0.000 2.338 0.000) 2.338 8.209 ( -0.000 -2.877 -0.000) 2.877 8.337 ( 0.000 0.425 0.000) 0.425 8.345 ( -0.000 -0.049 -0.000) 0.049 9.095 ( 0.000 0.468 0.000) 0.468 9.132 ( -0.000 -1.784 -0.000) 1.784 9.317 ( 0.000 1.036 0.000) 1.036 9.321 ( 0.000 0.355 0.000) 0.355 10.156 ( 0.000 0.383 0.000) 0.383 10.186 ( -0.000 -0.254 -0.000) 0.254 10.247 ( 0.000 1.530 0.000) 1.530 10.296 ( 0.000 0.719 0.000) 0.719 10.322 ( 0.000 0.126 0.000) 0.126 10.484 ( -0.000 -0.648 -0.000) 0.648 10.730 ( -0.000 -0.429 -0.000) 0.429 10.781 ( -0.000 -0.247 -0.000) 0.247 ======================= Grid point 102 (52/54) ======================= q-point: ( 0.40 -0.40 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.369 ( -1.665 0.000 -0.000) 1.665 0.466 ( -1.793 0.000 -0.000) 1.793 0.675 ( 4.842 -0.000 0.000) 4.842 0.804 ( 1.995 -0.000 0.000) 1.995 0.873 ( -2.919 0.000 -0.000) 2.919 0.907 ( 0.712 -0.000 0.000) 0.712 0.985 ( 7.628 -0.000 0.000) 7.628 0.992 ( 0.250 -0.000 0.000) 0.250 1.055 ( -4.658 0.000 -0.000) 4.658 1.200 ( 20.880 -0.000 0.000) 20.880 1.232 ( -3.059 0.000 -0.000) 3.059 1.272 ( -5.563 0.000 -0.000) 5.563 1.287 ( 7.225 -0.000 0.000) 7.225 1.520 ( 7.614 -0.000 0.000) 7.614 1.570 ( -4.971 0.000 -0.000) 4.971 1.611 ( -2.620 0.000 -0.000) 2.620 1.631 ( -5.285 0.000 -0.000) 5.285 1.669 ( 5.483 -0.000 0.000) 5.483 1.754 ( -1.233 0.000 -0.000) 1.233 1.834 ( 5.112 -0.000 0.000) 5.112 1.859 ( -0.962 0.000 -0.000) 0.962 1.894 ( 8.939 -0.000 0.000) 8.939 1.997 ( -0.743 0.000 -0.000) 0.743 2.038 ( 0.155 -0.000 0.000) 0.155 2.063 ( -2.512 0.000 -0.000) 2.512 2.134 ( 1.460 -0.000 0.000) 1.460 2.736 ( -3.010 0.000 -0.000) 3.010 2.799 ( -3.715 0.000 -0.000) 3.715 3.213 ( -0.562 0.000 -0.000) 0.562 3.213 ( 3.975 0.000 0.000) 3.975 3.375 ( 0.666 -0.000 0.000) 0.666 3.379 ( 1.678 -0.000 0.000) 1.678 3.459 ( 0.552 -0.000 0.000) 0.552 3.568 ( -8.738 0.000 -0.000) 8.738 3.756 ( 1.364 -0.000 0.000) 1.364 3.837 ( 1.489 -0.000 0.000) 1.489 4.260 ( -3.494 0.000 -0.000) 3.494 4.333 ( -7.911 0.000 -0.000) 7.911 4.402 ( 0.041 -0.000 0.000) 0.041 4.497 ( -1.623 0.000 -0.000) 1.623 4.933 ( 0.162 -0.000 0.000) 0.162 4.961 ( 0.334 -0.000 0.000) 0.334 5.319 ( 0.661 -0.000 0.000) 0.661 5.350 ( -1.909 0.000 -0.000) 1.909 8.124 ( 3.357 -0.000 0.000) 3.357 8.252 ( 1.124 -0.000 0.000) 1.124 8.327 ( -1.894 0.000 -0.000) 1.894 8.329 ( -0.183 0.000 -0.000) 0.183 9.082 ( -0.792 0.000 -0.000) 0.792 9.107 ( -3.250 0.000 -0.000) 3.250 9.343 ( 3.548 -0.000 0.000) 3.548 9.363 ( 3.268 -0.000 0.000) 3.268 10.160 ( 0.666 -0.000 0.000) 0.666 10.202 ( -1.622 0.000 -0.000) 1.622 10.233 ( 4.348 -0.000 0.000) 4.348 10.259 ( -0.638 0.000 -0.000) 0.638 10.409 ( 5.089 -0.000 0.000) 5.089 10.448 ( -4.060 0.000 -0.000) 4.060 10.718 ( -1.704 0.000 -0.000) 1.704 10.773 ( -0.834 0.000 -0.000) 0.834 ======================= Grid point 110 (53/54) ======================= q-point: (-0.58 0.42 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.451 ( -0.000 -0.000 -5.691) 5.691 0.497 ( -0.000 -0.000 -1.157) 1.157 0.669 ( -0.000 -0.000 -3.595) 3.595 0.768 ( 0.000 0.000 6.652) 6.652 0.804 ( -0.000 -0.000 -2.106) 2.106 0.808 ( 0.000 0.000 6.676) 6.676 0.914 ( -0.000 -0.000 -0.717) 0.717 1.053 ( -0.000 -0.000 -7.049) 7.049 1.055 ( -0.000 -0.000 -4.014) 4.014 1.143 ( -0.000 -0.000 -1.730) 1.730 1.187 ( -0.000 -0.000 -0.719) 0.719 1.280 ( -0.000 -0.000 -0.834) 0.834 1.348 ( -0.000 -0.000 -1.273) 1.273 1.422 ( 0.000 0.000 0.897) 0.897 1.593 ( 0.000 0.000 1.363) 1.363 1.602 ( 0.000 0.000 0.483) 0.483 1.678 ( -0.000 -0.000 -0.211) 0.211 1.705 ( 0.000 0.000 3.363) 3.363 1.712 ( 0.000 0.000 0.725) 0.725 1.737 ( 0.000 0.000 2.205) 2.205 1.830 ( -0.000 -0.000 -2.708) 2.708 1.891 ( -0.000 -0.000 -1.505) 1.505 1.905 ( 0.000 0.000 10.029) 10.029 2.018 ( -0.000 -0.000 -1.366) 1.366 2.021 ( 0.000 0.000 2.134) 2.134 2.274 ( -0.000 -0.000 -7.458) 7.458 2.773 ( -0.000 -0.000 -0.579) 0.579 2.825 ( 0.000 0.000 1.628) 1.628 3.174 ( -0.000 -0.000 -0.028) 0.028 3.222 ( -0.000 -0.000 -0.093) 0.093 3.362 ( -0.000 -0.000 -0.193) 0.193 3.371 ( -0.000 -0.000 -0.450) 0.450 3.450 ( -0.000 -0.000 -0.079) 0.079 3.648 ( 0.000 0.000 0.514) 0.514 3.747 ( -0.000 -0.000 -0.483) 0.483 3.821 ( -0.000 -0.000 -0.082) 0.082 4.300 ( -0.000 -0.000 -0.032) 0.032 4.407 ( -0.000 -0.000 -0.565) 0.565 4.419 ( -0.000 -0.000 -0.017) 0.017 4.522 ( -0.000 -0.000 -0.718) 0.718 4.931 ( 0.000 0.000 0.238) 0.238 4.966 ( -0.000 -0.000 -0.908) 0.908 5.312 ( 0.000 0.000 0.009) 0.009 5.368 ( 0.000 0.000 0.359) 0.359 8.088 ( 0.000 0.000 0.030) 0.030 8.241 ( -0.000 -0.000 -0.091) 0.091 8.331 ( -0.000 -0.000 -0.051) 0.051 8.344 ( 0.000 0.000 0.105) 0.105 9.090 ( 0.000 0.000 0.140) 0.140 9.153 ( -0.000 -0.000 -0.067) 0.067 9.302 ( 0.000 0.000 0.122) 0.122 9.317 ( -0.000 -0.000 -0.020) 0.020 10.156 ( -0.000 -0.000 -0.163) 0.163 10.188 ( 0.000 0.000 0.061) 0.061 10.228 ( 0.000 0.000 0.030) 0.030 10.285 ( 0.000 0.000 0.298) 0.298 10.322 ( 0.000 0.000 0.152) 0.152 10.481 ( 0.000 0.000 0.985) 0.985 10.737 ( -0.000 -0.000 -0.222) 0.222 10.777 ( 0.000 0.000 0.607) 0.607 ======================= Grid point 132 (54/54) ======================= q-point: ( 0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.385 ( -0.000 0.000 -0.000) 0.000 0.485 ( 0.000 0.000 -0.000) 0.000 0.625 ( -0.000 0.000 -0.000) 0.000 0.784 ( 0.000 0.000 -0.000) 0.000 0.898 ( -0.000 0.000 0.000) 0.000 0.904 ( -0.000 0.000 -0.000) 0.000 0.907 ( 0.000 0.000 0.000) 0.000 0.925 ( 0.000 0.000 -0.000) 0.000 0.980 ( 0.000 0.000 0.000) 0.000 1.125 ( -0.000 0.000 0.000) 0.000 1.185 ( 0.000 0.000 -0.000) 0.000 1.271 ( 0.000 0.000 0.000) 0.000 1.335 ( 0.000 0.000 -0.000) 0.000 1.426 ( 0.000 0.000 -0.000) 0.000 1.606 ( 0.000 0.000 -0.000) 0.000 1.611 ( 0.000 0.000 -0.000) 0.000 1.678 ( 0.000 0.000 -0.000) 0.000 1.719 ( -0.000 0.000 -0.000) 0.000 1.752 ( 0.000 0.000 0.000) 0.000 1.763 ( 0.000 0.000 -0.000) 0.000 1.777 ( 0.000 0.000 0.000) 0.000 1.874 ( -0.000 0.000 -0.000) 0.000 2.004 ( -0.000 0.000 -0.000) 0.000 2.044 ( 0.000 0.000 0.000) 0.000 2.088 ( -0.000 0.000 -0.000) 0.000 2.123 ( -0.000 0.000 -0.000) 0.000 2.767 ( -0.000 0.000 -0.000) 0.000 2.841 ( 0.000 0.000 -0.000) 0.000 3.173 ( -0.000 0.000 0.000) 0.000 3.221 ( -0.000 0.000 0.000) 0.000 3.360 ( -0.000 0.000 0.000) 0.000 3.367 ( 0.000 0.000 -0.000) 0.000 3.449 ( 0.000 0.000 -0.000) 0.000 3.653 ( 0.000 0.000 -0.000) 0.000 3.742 ( -0.000 0.000 0.000) 0.000 3.820 ( -0.000 0.000 -0.000) 0.000 4.300 ( 0.000 0.000 0.000) 0.000 4.402 ( -0.000 0.000 0.000) 0.000 4.419 ( 0.000 0.000 0.000) 0.000 4.514 ( -0.000 0.000 -0.000) 0.000 4.933 ( 0.000 0.000 -0.000) 0.000 4.957 ( 0.000 0.000 -0.000) 0.000 5.312 ( 0.000 0.000 -0.000) 0.000 5.371 ( 0.000 0.000 -0.000) 0.000 8.089 ( 0.000 0.000 -0.000) 0.000 8.240 ( 0.000 0.000 0.000) 0.000 8.330 ( 0.000 0.000 0.000) 0.000 8.345 ( 0.000 0.000 0.000) 0.000 9.091 ( -0.000 0.000 0.000) 0.000 9.152 ( 0.000 0.000 0.000) 0.000 9.304 ( -0.000 0.000 0.000) 0.000 9.317 ( -0.000 0.000 -0.000) 0.000 10.154 ( -0.000 0.000 -0.000) 0.000 10.188 ( -0.000 0.000 0.000) 0.000 10.228 ( -0.000 0.000 -0.000) 0.000 10.288 ( -0.000 0.000 -0.000) 0.000 10.323 ( -0.000 0.000 0.000) 0.000 10.491 ( -0.000 0.000 -0.000) 0.000 10.735 ( -0.000 0.000 0.000) 0.000 10.784 ( -0.000 0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/14400 10.0 1.412 2.232 1.430 0.000 0.000 0.000 3/14400 20.0 0.709 0.827 0.506 0.000 0.000 0.000 3/14400 30.0 0.505 0.515 0.315 0.000 0.000 0.000 3/14400 40.0 0.403 0.379 0.232 0.000 0.000 0.000 3/14400 50.0 0.340 0.302 0.184 0.000 0.000 0.000 3/14400 60.0 0.296 0.251 0.153 0.000 0.000 0.000 3/14400 70.0 0.263 0.216 0.131 0.000 0.000 0.000 3/14400 80.0 0.237 0.190 0.115 0.000 0.000 0.000 3/14400 90.0 0.216 0.170 0.102 0.000 0.000 0.000 3/14400 100.0 0.198 0.154 0.092 0.000 0.000 0.000 3/14400 110.0 0.184 0.140 0.084 0.000 0.000 0.000 3/14400 120.0 0.172 0.129 0.078 0.000 0.000 0.000 3/14400 130.0 0.161 0.120 0.072 0.000 0.000 0.000 3/14400 140.0 0.151 0.112 0.067 0.000 0.000 0.000 3/14400 150.0 0.143 0.105 0.063 0.000 0.000 0.000 3/14400 160.0 0.136 0.099 0.059 0.000 0.000 0.000 3/14400 170.0 0.129 0.094 0.056 0.000 0.000 0.000 3/14400 180.0 0.123 0.089 0.053 0.000 0.000 0.000 3/14400 190.0 0.118 0.085 0.050 0.000 0.000 0.000 3/14400 200.0 0.113 0.081 0.048 0.000 0.000 0.000 3/14400 210.0 0.109 0.077 0.046 0.000 0.000 0.000 3/14400 220.0 0.104 0.074 0.044 0.000 0.000 0.000 3/14400 230.0 0.101 0.071 0.042 0.000 0.000 0.000 3/14400 240.0 0.097 0.068 0.040 0.000 0.000 0.000 3/14400 250.0 0.094 0.066 0.039 0.000 0.000 0.000 3/14400 260.0 0.091 0.063 0.038 0.000 0.000 0.000 3/14400 270.0 0.088 0.061 0.036 0.000 0.000 0.000 3/14400 280.0 0.085 0.059 0.035 0.000 0.000 0.000 3/14400 290.0 0.083 0.057 0.034 0.000 0.000 0.000 3/14400 300.0 0.080 0.055 0.033 0.000 0.000 0.000 3/14400 310.0 0.078 0.054 0.032 0.000 0.000 0.000 3/14400 320.0 0.076 0.052 0.031 0.000 0.000 0.000 3/14400 330.0 0.074 0.051 0.030 0.000 0.000 0.000 3/14400 340.0 0.072 0.049 0.029 0.000 0.000 0.000 3/14400 350.0 0.070 0.048 0.029 0.000 0.000 0.000 3/14400 360.0 0.069 0.047 0.028 0.000 0.000 0.000 3/14400 370.0 0.067 0.046 0.027 0.000 0.000 0.000 3/14400 380.0 0.066 0.045 0.027 0.000 0.000 0.000 3/14400 390.0 0.064 0.043 0.026 0.000 0.000 0.000 3/14400 400.0 0.063 0.042 0.025 0.000 0.000 0.000 3/14400 410.0 0.061 0.042 0.025 0.000 0.000 0.000 3/14400 420.0 0.060 0.041 0.024 0.000 0.000 0.000 3/14400 430.0 0.059 0.040 0.024 0.000 0.000 0.000 3/14400 440.0 0.058 0.039 0.023 0.000 0.000 0.000 3/14400 450.0 0.057 0.038 0.023 0.000 0.000 0.000 3/14400 460.0 0.056 0.037 0.022 0.000 0.000 0.000 3/14400 470.0 0.055 0.037 0.022 0.000 0.000 0.000 3/14400 480.0 0.054 0.036 0.021 0.000 0.000 0.000 3/14400 490.0 0.053 0.035 0.021 0.000 0.000 0.000 3/14400 500.0 0.052 0.035 0.021 0.000 0.000 0.000 3/14400 510.0 0.051 0.034 0.020 0.000 0.000 0.000 3/14400 520.0 0.050 0.033 0.020 0.000 0.000 0.000 3/14400 530.0 0.049 0.033 0.019 0.000 0.000 0.000 3/14400 540.0 0.048 0.032 0.019 0.000 0.000 0.000 3/14400 550.0 0.048 0.032 0.019 0.000 0.000 0.000 3/14400 560.0 0.047 0.031 0.019 0.000 0.000 0.000 3/14400 570.0 0.046 0.031 0.018 0.000 0.000 0.000 3/14400 580.0 0.045 0.030 0.018 0.000 0.000 0.000 3/14400 590.0 0.045 0.030 0.018 0.000 0.000 0.000 3/14400 600.0 0.044 0.029 0.017 0.000 0.000 0.000 3/14400 610.0 0.043 0.029 0.017 0.000 0.000 0.000 3/14400 620.0 0.043 0.028 0.017 0.000 0.000 0.000 3/14400 630.0 0.042 0.028 0.017 0.000 0.000 0.000 3/14400 640.0 0.042 0.027 0.016 0.000 0.000 0.000 3/14400 650.0 0.041 0.027 0.016 0.000 0.000 0.000 3/14400 660.0 0.041 0.027 0.016 0.000 0.000 0.000 3/14400 670.0 0.040 0.026 0.016 0.000 0.000 0.000 3/14400 680.0 0.039 0.026 0.015 0.000 0.000 0.000 3/14400 690.0 0.039 0.026 0.015 0.000 0.000 0.000 3/14400 700.0 0.038 0.025 0.015 0.000 0.000 0.000 3/14400 710.0 0.038 0.025 0.015 0.000 0.000 0.000 3/14400 720.0 0.038 0.025 0.015 0.000 0.000 0.000 3/14400 730.0 0.037 0.024 0.014 0.000 0.000 0.000 3/14400 740.0 0.037 0.024 0.014 0.000 0.000 0.000 3/14400 750.0 0.036 0.024 0.014 0.000 0.000 0.000 3/14400 760.0 0.036 0.023 0.014 0.000 0.000 0.000 3/14400 770.0 0.035 0.023 0.014 0.000 0.000 0.000 3/14400 780.0 0.035 0.023 0.014 0.000 0.000 0.000 3/14400 790.0 0.035 0.022 0.013 0.000 0.000 0.000 3/14400 800.0 0.034 0.022 0.013 0.000 0.000 0.000 3/14400 810.0 0.034 0.022 0.013 0.000 0.000 0.000 3/14400 820.0 0.033 0.022 0.013 0.000 0.000 0.000 3/14400 830.0 0.033 0.021 0.013 0.000 0.000 0.000 3/14400 840.0 0.033 0.021 0.013 0.000 0.000 0.000 3/14400 850.0 0.032 0.021 0.013 0.000 0.000 0.000 3/14400 860.0 0.032 0.021 0.012 0.000 0.000 0.000 3/14400 870.0 0.032 0.021 0.012 0.000 0.000 0.000 3/14400 880.0 0.031 0.020 0.012 0.000 0.000 0.000 3/14400 890.0 0.031 0.020 0.012 0.000 0.000 0.000 3/14400 900.0 0.031 0.020 0.012 0.000 0.000 0.000 3/14400 910.0 0.030 0.020 0.012 0.000 0.000 0.000 3/14400 920.0 0.030 0.019 0.012 0.000 0.000 0.000 3/14400 930.0 0.030 0.019 0.012 0.000 0.000 0.000 3/14400 940.0 0.030 0.019 0.011 0.000 0.000 0.000 3/14400 950.0 0.029 0.019 0.011 0.000 0.000 0.000 3/14400 960.0 0.029 0.019 0.011 0.000 0.000 0.000 3/14400 970.0 0.029 0.019 0.011 0.000 0.000 0.000 3/14400 980.0 0.028 0.018 0.011 0.000 0.000 0.000 3/14400 990.0 0.028 0.018 0.011 0.000 0.000 0.000 3/14400 1000.0 0.028 0.018 0.011 0.000 0.000 0.000 3/14400 Thermal conductivity related properties were written into "kappa-m12120.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:26:49]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|