----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 21:39:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42m (121) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.690738419999999 2.690738419999999 4.975259235000000 b 2.690738419999999 -2.690738419999999 4.975259235000000 c 2.690738419999999 2.690738419999999 -4.975259235000000 Atomic positions (fractional): *1 Zn 0.75000000000000 0.25000000000000 0.50000000000000 65.380 2 Zn 0.25000000000000 0.75000000000000 0.50000000000000 65.380 *3 Ge 0.50000000000000 0.50000000000000 0.00000000000000 72.640 *4 S 0.63396807202383 0.63396807202383 0.50035227943346 32.065 5 S 0.13361579259037 0.13361579259037 0.49964772056654 32.065 6 S 0.36603192797617 0.86638420740963 0.00000000000000 32.065 7 S 0.86638420740963 0.36603192797617 0.00000000000000 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.381476839999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.381476839999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.950518470000000 Atomic positions (fractional): *1 Zn 0.00000000000000 0.50000000000000 0.25000000000000 65.380 > 1 2 Zn 0.50000000000000 0.00000000000000 0.25000000000000 65.380 > 2 3 Zn 0.50000000000000 0.00000000000000 0.75000000000000 65.380 > 1 4 Zn 0.00000000000000 0.50000000000000 0.75000000000000 65.380 > 2 *5 Ge 0.50000000000000 0.50000000000000 0.00000000000000 72.640 > 3 6 Ge 0.00000000000000 0.00000000000000 0.50000000000000 72.640 > 3 *7 S 0.25017613971673 0.25017613971673 0.38379193230710 32.065 > 4 8 S 0.74982386028327 0.74982386028327 0.38379193230710 32.065 > 5 9 S 0.75017613971673 0.24982386028327 0.11620806769290 32.065 > 6 10 S 0.24982386028327 0.75017613971673 0.11620806769290 32.065 > 7 11 S 0.75017613971673 0.75017613971673 0.88379193230710 32.065 > 4 12 S 0.24982386028327 0.24982386028327 0.88379193230710 32.065 > 5 13 S 0.25017613971673 0.74982386028327 0.61620806769290 32.065 > 6 14 S 0.74982386028327 0.25017613971673 0.61620806769290 32.065 > 7 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.762953679999997 0.000000000000000 0.000000000000000 b 0.000000000000000 10.762953679999997 0.000000000000000 c 0.000000000000000 0.000000000000000 19.901036940000001 Atomic positions (fractional): *1 Zn 0.00000000000000 0.25000000000000 0.12500000000000 65.380 > 1 2 Zn 0.50000000000000 0.25000000000000 0.12500000000000 65.380 > 1 3 Zn 0.00000000000000 0.75000000000000 0.12500000000000 65.380 > 1 4 Zn 0.50000000000000 0.75000000000000 0.12500000000000 65.380 > 1 5 Zn 0.00000000000000 0.25000000000000 0.62500000000000 65.380 > 1 6 Zn 0.50000000000000 0.25000000000000 0.62500000000000 65.380 > 1 7 Zn 0.00000000000000 0.75000000000000 0.62500000000000 65.380 > 1 8 Zn 0.50000000000000 0.75000000000000 0.62500000000000 65.380 > 1 9 Zn 0.25000000000000 0.00000000000000 0.12500000000000 65.380 > 2 10 Zn 0.75000000000000 0.00000000000000 0.12500000000000 65.380 > 2 11 Zn 0.25000000000000 0.50000000000000 0.12500000000000 65.380 > 2 12 Zn 0.75000000000000 0.50000000000000 0.12500000000000 65.380 > 2 13 Zn 0.25000000000000 0.00000000000000 0.62500000000000 65.380 > 2 14 Zn 0.75000000000000 0.00000000000000 0.62500000000000 65.380 > 2 15 Zn 0.25000000000000 0.50000000000000 0.62500000000000 65.380 > 2 16 Zn 0.75000000000000 0.50000000000000 0.62500000000000 65.380 > 2 17 Zn 0.25000000000000 0.00000000000000 0.37500000000000 65.380 > 1 18 Zn 0.75000000000000 0.00000000000000 0.37500000000000 65.380 > 1 19 Zn 0.25000000000000 0.50000000000000 0.37500000000000 65.380 > 1 20 Zn 0.75000000000000 0.50000000000000 0.37500000000000 65.380 > 1 21 Zn 0.25000000000000 0.00000000000000 0.87500000000000 65.380 > 1 22 Zn 0.75000000000000 0.00000000000000 0.87500000000000 65.380 > 1 23 Zn 0.25000000000000 0.50000000000000 0.87500000000000 65.380 > 1 24 Zn 0.75000000000000 0.50000000000000 0.87500000000000 65.380 > 1 25 Zn 0.00000000000000 0.25000000000000 0.37500000000000 65.380 > 2 26 Zn 0.50000000000000 0.25000000000000 0.37500000000000 65.380 > 2 27 Zn 0.00000000000000 0.75000000000000 0.37500000000000 65.380 > 2 28 Zn 0.50000000000000 0.75000000000000 0.37500000000000 65.380 > 2 29 Zn 0.00000000000000 0.25000000000000 0.87500000000000 65.380 > 2 30 Zn 0.50000000000000 0.25000000000000 0.87500000000000 65.380 > 2 31 Zn 0.00000000000000 0.75000000000000 0.87500000000000 65.380 > 2 32 Zn 0.50000000000000 0.75000000000000 0.87500000000000 65.380 > 2 *33 Ge 0.25000000000000 0.25000000000000 0.00000000000000 72.640 > 3 34 Ge 0.75000000000000 0.25000000000000 0.00000000000000 72.640 > 3 35 Ge 0.25000000000000 0.75000000000000 0.00000000000000 72.640 > 3 36 Ge 0.75000000000000 0.75000000000000 0.00000000000000 72.640 > 3 37 Ge 0.25000000000000 0.25000000000000 0.50000000000000 72.640 > 3 38 Ge 0.75000000000000 0.25000000000000 0.50000000000000 72.640 > 3 39 Ge 0.25000000000000 0.75000000000000 0.50000000000000 72.640 > 3 40 Ge 0.75000000000000 0.75000000000000 0.50000000000000 72.640 > 3 41 Ge 0.00000000000000 0.00000000000000 0.25000000000000 72.640 > 3 42 Ge 0.50000000000000 0.00000000000000 0.25000000000000 72.640 > 3 43 Ge 0.00000000000000 0.50000000000000 0.25000000000000 72.640 > 3 44 Ge 0.50000000000000 0.50000000000000 0.25000000000000 72.640 > 3 45 Ge 0.00000000000000 0.00000000000000 0.75000000000000 72.640 > 3 46 Ge 0.50000000000000 0.00000000000000 0.75000000000000 72.640 > 3 47 Ge 0.00000000000000 0.50000000000000 0.75000000000000 72.640 > 3 48 Ge 0.50000000000000 0.50000000000000 0.75000000000000 72.640 > 3 *49 S 0.12508806985837 0.12508806985837 0.19189596615355 32.065 > 4 50 S 0.62508806985837 0.12508806985837 0.19189596615355 32.065 > 4 51 S 0.12508806985837 0.62508806985837 0.19189596615355 32.065 > 4 52 S 0.62508806985837 0.62508806985837 0.19189596615355 32.065 > 4 53 S 0.12508806985837 0.12508806985837 0.69189596615355 32.065 > 4 54 S 0.62508806985837 0.12508806985837 0.69189596615355 32.065 > 4 55 S 0.12508806985837 0.62508806985837 0.69189596615355 32.065 > 4 56 S 0.62508806985837 0.62508806985837 0.69189596615355 32.065 > 4 57 S 0.37491193014163 0.37491193014163 0.19189596615355 32.065 > 5 58 S 0.87491193014163 0.37491193014163 0.19189596615355 32.065 > 5 59 S 0.37491193014163 0.87491193014163 0.19189596615355 32.065 > 5 60 S 0.87491193014163 0.87491193014163 0.19189596615355 32.065 > 5 61 S 0.37491193014163 0.37491193014163 0.69189596615355 32.065 > 5 62 S 0.87491193014163 0.37491193014163 0.69189596615355 32.065 > 5 63 S 0.37491193014163 0.87491193014163 0.69189596615355 32.065 > 5 64 S 0.87491193014163 0.87491193014163 0.69189596615355 32.065 > 5 65 S 0.37508806985837 0.12491193014163 0.05810403384645 32.065 > 6 66 S 0.87508806985837 0.12491193014163 0.05810403384645 32.065 > 6 67 S 0.37508806985837 0.62491193014163 0.05810403384645 32.065 > 6 68 S 0.87508806985837 0.62491193014163 0.05810403384645 32.065 > 6 69 S 0.37508806985837 0.12491193014163 0.55810403384645 32.065 > 6 70 S 0.87508806985837 0.12491193014163 0.55810403384645 32.065 > 6 71 S 0.37508806985837 0.62491193014163 0.55810403384645 32.065 > 6 72 S 0.87508806985837 0.62491193014163 0.55810403384645 32.065 > 6 73 S 0.12491193014163 0.37508806985837 0.05810403384645 32.065 > 7 74 S 0.62491193014163 0.37508806985837 0.05810403384645 32.065 > 7 75 S 0.12491193014163 0.87508806985837 0.05810403384645 32.065 > 7 76 S 0.62491193014163 0.87508806985837 0.05810403384645 32.065 > 7 77 S 0.12491193014163 0.37508806985837 0.55810403384645 32.065 > 7 78 S 0.62491193014163 0.37508806985837 0.55810403384645 32.065 > 7 79 S 0.12491193014163 0.87508806985837 0.55810403384645 32.065 > 7 80 S 0.62491193014163 0.87508806985837 0.55810403384645 32.065 > 7 81 S 0.37508806985837 0.37508806985837 0.44189596615355 32.065 > 4 82 S 0.87508806985837 0.37508806985837 0.44189596615355 32.065 > 4 83 S 0.37508806985837 0.87508806985837 0.44189596615355 32.065 > 4 84 S 0.87508806985837 0.87508806985837 0.44189596615355 32.065 > 4 85 S 0.37508806985837 0.37508806985837 0.94189596615355 32.065 > 4 86 S 0.87508806985837 0.37508806985837 0.94189596615355 32.065 > 4 87 S 0.37508806985837 0.87508806985837 0.94189596615355 32.065 > 4 88 S 0.87508806985837 0.87508806985837 0.94189596615355 32.065 > 4 89 S 0.12491193014163 0.12491193014163 0.44189596615355 32.065 > 5 90 S 0.62491193014163 0.12491193014163 0.44189596615355 32.065 > 5 91 S 0.12491193014163 0.62491193014163 0.44189596615355 32.065 > 5 92 S 0.62491193014163 0.62491193014163 0.44189596615355 32.065 > 5 93 S 0.12491193014163 0.12491193014163 0.94189596615355 32.065 > 5 94 S 0.62491193014163 0.12491193014163 0.94189596615355 32.065 > 5 95 S 0.12491193014163 0.62491193014163 0.94189596615355 32.065 > 5 96 S 0.62491193014163 0.62491193014163 0.94189596615355 32.065 > 5 97 S 0.12508806985837 0.37491193014163 0.30810403384645 32.065 > 6 98 S 0.62508806985837 0.37491193014163 0.30810403384645 32.065 > 6 99 S 0.12508806985837 0.87491193014163 0.30810403384645 32.065 > 6 100 S 0.62508806985837 0.87491193014163 0.30810403384645 32.065 > 6 101 S 0.12508806985837 0.37491193014163 0.80810403384645 32.065 > 6 102 S 0.62508806985837 0.37491193014163 0.80810403384645 32.065 > 6 103 S 0.12508806985837 0.87491193014163 0.80810403384645 32.065 > 6 104 S 0.62508806985837 0.87491193014163 0.80810403384645 32.065 > 6 105 S 0.37491193014163 0.12508806985837 0.30810403384645 32.065 > 7 106 S 0.87491193014163 0.12508806985837 0.30810403384645 32.065 > 7 107 S 0.37491193014163 0.62508806985837 0.30810403384645 32.065 > 7 108 S 0.87491193014163 0.62508806985837 0.30810403384645 32.065 > 7 109 S 0.37491193014163 0.12508806985837 0.80810403384645 32.065 > 7 110 S 0.87491193014163 0.12508806985837 0.80810403384645 32.065 > 7 111 S 0.37491193014163 0.62508806985837 0.80810403384645 32.065 > 7 112 S 0.87491193014163 0.62508806985837 0.80810403384645 32.065 > 7 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.1565525 0.0000000 0.0000000 0.0000000 6.1565525 0.0000000 0.0000000 0.0000000 6.3668594 -------------------------- Born effective charges -------------------------- 1 Zn 2.0080785 0.4099865 0.0000000 -0.4099865 2.0080785 0.0000000 0.0000000 0.0000000 1.8950710 2 Zn 2.0080785 -0.4099865 0.0000000 0.4099865 2.0080785 0.0000000 0.0000000 0.0000000 1.8950710 3 Ge 2.7019122 0.0000000 0.0000000 0.0000000 2.7019122 0.0000000 0.0000000 0.0000000 3.2452666 4 S -1.6795173 0.1721359 0.4131019 0.1721359 -1.6795173 0.4131019 0.4783094 0.4783094 -1.7588521 5 S -1.6795173 0.1721359 -0.4131019 0.1721359 -1.6795173 -0.4131019 -0.4783094 -0.4783094 -1.7588521 6 S -1.6795173 -0.1721359 -0.4131019 -0.1721359 -1.6795173 0.4131019 -0.4783094 0.4783094 -1.7588521 7 S -1.6795173 -0.1721359 0.4131019 -0.1721359 -1.6795173 -0.4131019 0.4783094 -0.4783094 -1.7588521 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 4494/4494 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 506 Number of blocks in projector: 506 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 186 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 133 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 105 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 82 Use standard eigh solver. Tree of FC basis block matrices: - (506, 496), data: False |-- (82, 79), data: True |-- (105, 103), data: True |-- (133, 130), data: True |-- (186, 184), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 160 - Time: 0.404 Solver_block: 160 / 160 - Time: 0.281 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.693 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 336/336 Permutation basis: 4494/4494 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 506 Number of blocks in projector: 506 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 186 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 133 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 105 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 82 Use standard eigh solver. Tree of FC basis block matrices: - (506, 496), data: False |-- (82, 79), data: True |-- (105, 103), data: True |-- (133, 130), data: True |-- (186, 184), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 21:39:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:39:42]------------------------- 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): [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42m (121) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.690738419999999 2.690738419999999 4.975259235000000 b 2.690738419999999 -2.690738419999999 4.975259235000000 c 2.690738419999999 2.690738419999999 -4.975259235000000 Atomic positions (fractional): 1 Zn 0.75000000000000 0.25000000000000 0.50000000000000 65.380 2 Zn 0.25000000000000 0.75000000000000 0.50000000000000 65.380 3 Ge 0.50000000000000 0.50000000000000 0.00000000000000 72.640 4 S 0.63396807202383 0.63396807202383 0.50035227943346 32.065 5 S 0.13361579259037 0.13361579259037 0.49964772056654 32.065 6 S 0.36603192797617 0.86638420740963 0.00000000000000 32.065 7 S 0.86638420740963 0.36603192797617 0.00000000000000 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.762953679999997 0.000000000000000 0.000000000000000 b 0.000000000000000 10.762953679999997 0.000000000000000 c 0.000000000000000 0.000000000000000 19.901036940000001 Atomic positions (fractional): 1 Zn 0.00000000000000 0.25000000000000 0.12500000000000 65.380 > 1 2 Zn 0.50000000000000 0.25000000000000 0.12500000000000 65.380 > 1 3 Zn 0.00000000000000 0.75000000000000 0.12500000000000 65.380 > 1 4 Zn 0.50000000000000 0.75000000000000 0.12500000000000 65.380 > 1 5 Zn 0.00000000000000 0.25000000000000 0.62500000000000 65.380 > 1 6 Zn 0.50000000000000 0.25000000000000 0.62500000000000 65.380 > 1 7 Zn 0.00000000000000 0.75000000000000 0.62500000000000 65.380 > 1 8 Zn 0.50000000000000 0.75000000000000 0.62500000000000 65.380 > 1 9 Zn 0.25000000000000 0.00000000000000 0.12500000000000 65.380 > 9 10 Zn 0.75000000000000 0.00000000000000 0.12500000000000 65.380 > 9 11 Zn 0.25000000000000 0.50000000000000 0.12500000000000 65.380 > 9 12 Zn 0.75000000000000 0.50000000000000 0.12500000000000 65.380 > 9 13 Zn 0.25000000000000 0.00000000000000 0.62500000000000 65.380 > 9 14 Zn 0.75000000000000 0.00000000000000 0.62500000000000 65.380 > 9 15 Zn 0.25000000000000 0.50000000000000 0.62500000000000 65.380 > 9 16 Zn 0.75000000000000 0.50000000000000 0.62500000000000 65.380 > 9 17 Zn 0.25000000000000 0.00000000000000 0.37500000000000 65.380 > 1 18 Zn 0.75000000000000 0.00000000000000 0.37500000000000 65.380 > 1 19 Zn 0.25000000000000 0.50000000000000 0.37500000000000 65.380 > 1 20 Zn 0.75000000000000 0.50000000000000 0.37500000000000 65.380 > 1 21 Zn 0.25000000000000 0.00000000000000 0.87500000000000 65.380 > 1 22 Zn 0.75000000000000 0.00000000000000 0.87500000000000 65.380 > 1 23 Zn 0.25000000000000 0.50000000000000 0.87500000000000 65.380 > 1 24 Zn 0.75000000000000 0.50000000000000 0.87500000000000 65.380 > 1 25 Zn 0.00000000000000 0.25000000000000 0.37500000000000 65.380 > 9 26 Zn 0.50000000000000 0.25000000000000 0.37500000000000 65.380 > 9 27 Zn 0.00000000000000 0.75000000000000 0.37500000000000 65.380 > 9 28 Zn 0.50000000000000 0.75000000000000 0.37500000000000 65.380 > 9 29 Zn 0.00000000000000 0.25000000000000 0.87500000000000 65.380 > 9 30 Zn 0.50000000000000 0.25000000000000 0.87500000000000 65.380 > 9 31 Zn 0.00000000000000 0.75000000000000 0.87500000000000 65.380 > 9 32 Zn 0.50000000000000 0.75000000000000 0.87500000000000 65.380 > 9 33 Ge 0.25000000000000 0.25000000000000 0.00000000000000 72.640 > 33 34 Ge 0.75000000000000 0.25000000000000 0.00000000000000 72.640 > 33 35 Ge 0.25000000000000 0.75000000000000 0.00000000000000 72.640 > 33 36 Ge 0.75000000000000 0.75000000000000 0.00000000000000 72.640 > 33 37 Ge 0.25000000000000 0.25000000000000 0.50000000000000 72.640 > 33 38 Ge 0.75000000000000 0.25000000000000 0.50000000000000 72.640 > 33 39 Ge 0.25000000000000 0.75000000000000 0.50000000000000 72.640 > 33 40 Ge 0.75000000000000 0.75000000000000 0.50000000000000 72.640 > 33 41 Ge 0.00000000000000 0.00000000000000 0.25000000000000 72.640 > 33 42 Ge 0.50000000000000 0.00000000000000 0.25000000000000 72.640 > 33 43 Ge 0.00000000000000 0.50000000000000 0.25000000000000 72.640 > 33 44 Ge 0.50000000000000 0.50000000000000 0.25000000000000 72.640 > 33 45 Ge 0.00000000000000 0.00000000000000 0.75000000000000 72.640 > 33 46 Ge 0.50000000000000 0.00000000000000 0.75000000000000 72.640 > 33 47 Ge 0.00000000000000 0.50000000000000 0.75000000000000 72.640 > 33 48 Ge 0.50000000000000 0.50000000000000 0.75000000000000 72.640 > 33 49 S 0.12508806985837 0.12508806985837 0.19189596615355 32.065 > 49 50 S 0.62508806985837 0.12508806985837 0.19189596615355 32.065 > 49 51 S 0.12508806985837 0.62508806985837 0.19189596615355 32.065 > 49 52 S 0.62508806985837 0.62508806985837 0.19189596615355 32.065 > 49 53 S 0.12508806985837 0.12508806985837 0.69189596615355 32.065 > 49 54 S 0.62508806985837 0.12508806985837 0.69189596615355 32.065 > 49 55 S 0.12508806985837 0.62508806985837 0.69189596615355 32.065 > 49 56 S 0.62508806985837 0.62508806985837 0.69189596615355 32.065 > 49 57 S 0.37491193014163 0.37491193014163 0.19189596615355 32.065 > 57 58 S 0.87491193014163 0.37491193014163 0.19189596615355 32.065 > 57 59 S 0.37491193014163 0.87491193014163 0.19189596615355 32.065 > 57 60 S 0.87491193014163 0.87491193014163 0.19189596615355 32.065 > 57 61 S 0.37491193014163 0.37491193014163 0.69189596615355 32.065 > 57 62 S 0.87491193014163 0.37491193014163 0.69189596615355 32.065 > 57 63 S 0.37491193014163 0.87491193014163 0.69189596615355 32.065 > 57 64 S 0.87491193014163 0.87491193014163 0.69189596615355 32.065 > 57 65 S 0.37508806985837 0.12491193014163 0.05810403384645 32.065 > 65 66 S 0.87508806985837 0.12491193014163 0.05810403384645 32.065 > 65 67 S 0.37508806985837 0.62491193014163 0.05810403384645 32.065 > 65 68 S 0.87508806985837 0.62491193014163 0.05810403384645 32.065 > 65 69 S 0.37508806985837 0.12491193014163 0.55810403384645 32.065 > 65 70 S 0.87508806985837 0.12491193014163 0.55810403384645 32.065 > 65 71 S 0.37508806985837 0.62491193014163 0.55810403384645 32.065 > 65 72 S 0.87508806985837 0.62491193014163 0.55810403384645 32.065 > 65 73 S 0.12491193014163 0.37508806985837 0.05810403384645 32.065 > 73 74 S 0.62491193014163 0.37508806985837 0.05810403384645 32.065 > 73 75 S 0.12491193014163 0.87508806985837 0.05810403384645 32.065 > 73 76 S 0.62491193014163 0.87508806985837 0.05810403384645 32.065 > 73 77 S 0.12491193014163 0.37508806985837 0.55810403384645 32.065 > 73 78 S 0.62491193014163 0.37508806985837 0.55810403384645 32.065 > 73 79 S 0.12491193014163 0.87508806985837 0.55810403384645 32.065 > 73 80 S 0.62491193014163 0.87508806985837 0.55810403384645 32.065 > 73 81 S 0.37508806985837 0.37508806985837 0.44189596615355 32.065 > 49 82 S 0.87508806985837 0.37508806985837 0.44189596615355 32.065 > 49 83 S 0.37508806985837 0.87508806985837 0.44189596615355 32.065 > 49 84 S 0.87508806985837 0.87508806985837 0.44189596615355 32.065 > 49 85 S 0.37508806985837 0.37508806985837 0.94189596615355 32.065 > 49 86 S 0.87508806985837 0.37508806985837 0.94189596615355 32.065 > 49 87 S 0.37508806985837 0.87508806985837 0.94189596615355 32.065 > 49 88 S 0.87508806985837 0.87508806985837 0.94189596615355 32.065 > 49 89 S 0.12491193014163 0.12491193014163 0.44189596615355 32.065 > 57 90 S 0.62491193014163 0.12491193014163 0.44189596615355 32.065 > 57 91 S 0.12491193014163 0.62491193014163 0.44189596615355 32.065 > 57 92 S 0.62491193014163 0.62491193014163 0.44189596615355 32.065 > 57 93 S 0.12491193014163 0.12491193014163 0.94189596615355 32.065 > 57 94 S 0.62491193014163 0.12491193014163 0.94189596615355 32.065 > 57 95 S 0.12491193014163 0.62491193014163 0.94189596615355 32.065 > 57 96 S 0.62491193014163 0.62491193014163 0.94189596615355 32.065 > 57 97 S 0.12508806985837 0.37491193014163 0.30810403384645 32.065 > 65 98 S 0.62508806985837 0.37491193014163 0.30810403384645 32.065 > 65 99 S 0.12508806985837 0.87491193014163 0.30810403384645 32.065 > 65 100 S 0.62508806985837 0.87491193014163 0.30810403384645 32.065 > 65 101 S 0.12508806985837 0.37491193014163 0.80810403384645 32.065 > 65 102 S 0.62508806985837 0.37491193014163 0.80810403384645 32.065 > 65 103 S 0.12508806985837 0.87491193014163 0.80810403384645 32.065 > 65 104 S 0.62508806985837 0.87491193014163 0.80810403384645 32.065 > 65 105 S 0.37491193014163 0.12508806985837 0.30810403384645 32.065 > 73 106 S 0.87491193014163 0.12508806985837 0.30810403384645 32.065 > 73 107 S 0.37491193014163 0.62508806985837 0.30810403384645 32.065 > 73 108 S 0.87491193014163 0.62508806985837 0.30810403384645 32.065 > 73 109 S 0.37491193014163 0.12508806985837 0.80810403384645 32.065 > 73 110 S 0.87491193014163 0.12508806985837 0.80810403384645 32.065 > 73 111 S 0.37491193014163 0.62508806985837 0.80810403384645 32.065 > 73 112 S 0.87491193014163 0.62508806985837 0.80810403384645 32.065 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.1565525 0.0000000 0.0000000 0.0000000 6.1565525 0.0000000 0.0000000 0.0000000 6.3668594 -------------------------- Born effective charges -------------------------- 1 Zn 2.0080785 0.4099865 0.0000000 -0.4099865 2.0080785 0.0000000 0.0000000 0.0000000 1.8950710 2 Zn 2.0080785 -0.4099865 0.0000000 0.4099865 2.0080785 0.0000000 0.0000000 0.0000000 1.8950710 3 Ge 2.7019122 0.0000000 0.0000000 0.0000000 2.7019122 0.0000000 0.0000000 0.0000000 3.2452666 4 S -1.6795173 0.1721359 0.4131019 0.1721359 -1.6795173 0.4131019 0.4783094 0.4783094 -1.7588521 5 S -1.6795173 0.1721359 -0.4131019 0.1721359 -1.6795173 -0.4131019 -0.4783094 -0.4783094 -1.7588521 6 S -1.6795173 -0.1721359 -0.4131019 -0.1721359 -1.6795173 0.4131019 -0.4783094 0.4783094 -1.7588521 7 S -1.6795173 -0.1721359 0.4131019 -0.1721359 -1.6795173 -0.4131019 0.4783094 -0.4783094 -1.7588521 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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 0.0000 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: 0.00000009 (xzy) 0.00000009 (xzy) 0.00000009 (xyz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000002 (yx) -0.00000002 (yx) 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 21:39:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:39:49]------------------------- 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): [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42m (121) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.690738419999999 2.690738419999999 4.975259235000000 b 2.690738419999999 -2.690738419999999 4.975259235000000 c 2.690738419999999 2.690738419999999 -4.975259235000000 Atomic positions (fractional): 1 Zn 0.75000000000000 0.25000000000000 0.50000000000000 65.380 2 Zn 0.25000000000000 0.75000000000000 0.50000000000000 65.380 3 Ge 0.50000000000000 0.50000000000000 0.00000000000000 72.640 4 S 0.63396807202383 0.63396807202383 0.50035227943346 32.065 5 S 0.13361579259037 0.13361579259037 0.49964772056654 32.065 6 S 0.36603192797617 0.86638420740963 0.00000000000000 32.065 7 S 0.86638420740963 0.36603192797617 0.00000000000000 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.762953679999997 0.000000000000000 0.000000000000000 b 0.000000000000000 10.762953679999997 0.000000000000000 c 0.000000000000000 0.000000000000000 19.901036940000001 Atomic positions (fractional): 1 Zn 0.00000000000000 0.25000000000000 0.12500000000000 65.380 > 1 2 Zn 0.50000000000000 0.25000000000000 0.12500000000000 65.380 > 1 3 Zn 0.00000000000000 0.75000000000000 0.12500000000000 65.380 > 1 4 Zn 0.50000000000000 0.75000000000000 0.12500000000000 65.380 > 1 5 Zn 0.00000000000000 0.25000000000000 0.62500000000000 65.380 > 1 6 Zn 0.50000000000000 0.25000000000000 0.62500000000000 65.380 > 1 7 Zn 0.00000000000000 0.75000000000000 0.62500000000000 65.380 > 1 8 Zn 0.50000000000000 0.75000000000000 0.62500000000000 65.380 > 1 9 Zn 0.25000000000000 0.00000000000000 0.12500000000000 65.380 > 9 10 Zn 0.75000000000000 0.00000000000000 0.12500000000000 65.380 > 9 11 Zn 0.25000000000000 0.50000000000000 0.12500000000000 65.380 > 9 12 Zn 0.75000000000000 0.50000000000000 0.12500000000000 65.380 > 9 13 Zn 0.25000000000000 0.00000000000000 0.62500000000000 65.380 > 9 14 Zn 0.75000000000000 0.00000000000000 0.62500000000000 65.380 > 9 15 Zn 0.25000000000000 0.50000000000000 0.62500000000000 65.380 > 9 16 Zn 0.75000000000000 0.50000000000000 0.62500000000000 65.380 > 9 17 Zn 0.25000000000000 0.00000000000000 0.37500000000000 65.380 > 1 18 Zn 0.75000000000000 0.00000000000000 0.37500000000000 65.380 > 1 19 Zn 0.25000000000000 0.50000000000000 0.37500000000000 65.380 > 1 20 Zn 0.75000000000000 0.50000000000000 0.37500000000000 65.380 > 1 21 Zn 0.25000000000000 0.00000000000000 0.87500000000000 65.380 > 1 22 Zn 0.75000000000000 0.00000000000000 0.87500000000000 65.380 > 1 23 Zn 0.25000000000000 0.50000000000000 0.87500000000000 65.380 > 1 24 Zn 0.75000000000000 0.50000000000000 0.87500000000000 65.380 > 1 25 Zn 0.00000000000000 0.25000000000000 0.37500000000000 65.380 > 9 26 Zn 0.50000000000000 0.25000000000000 0.37500000000000 65.380 > 9 27 Zn 0.00000000000000 0.75000000000000 0.37500000000000 65.380 > 9 28 Zn 0.50000000000000 0.75000000000000 0.37500000000000 65.380 > 9 29 Zn 0.00000000000000 0.25000000000000 0.87500000000000 65.380 > 9 30 Zn 0.50000000000000 0.25000000000000 0.87500000000000 65.380 > 9 31 Zn 0.00000000000000 0.75000000000000 0.87500000000000 65.380 > 9 32 Zn 0.50000000000000 0.75000000000000 0.87500000000000 65.380 > 9 33 Ge 0.25000000000000 0.25000000000000 0.00000000000000 72.640 > 33 34 Ge 0.75000000000000 0.25000000000000 0.00000000000000 72.640 > 33 35 Ge 0.25000000000000 0.75000000000000 0.00000000000000 72.640 > 33 36 Ge 0.75000000000000 0.75000000000000 0.00000000000000 72.640 > 33 37 Ge 0.25000000000000 0.25000000000000 0.50000000000000 72.640 > 33 38 Ge 0.75000000000000 0.25000000000000 0.50000000000000 72.640 > 33 39 Ge 0.25000000000000 0.75000000000000 0.50000000000000 72.640 > 33 40 Ge 0.75000000000000 0.75000000000000 0.50000000000000 72.640 > 33 41 Ge 0.00000000000000 0.00000000000000 0.25000000000000 72.640 > 33 42 Ge 0.50000000000000 0.00000000000000 0.25000000000000 72.640 > 33 43 Ge 0.00000000000000 0.50000000000000 0.25000000000000 72.640 > 33 44 Ge 0.50000000000000 0.50000000000000 0.25000000000000 72.640 > 33 45 Ge 0.00000000000000 0.00000000000000 0.75000000000000 72.640 > 33 46 Ge 0.50000000000000 0.00000000000000 0.75000000000000 72.640 > 33 47 Ge 0.00000000000000 0.50000000000000 0.75000000000000 72.640 > 33 48 Ge 0.50000000000000 0.50000000000000 0.75000000000000 72.640 > 33 49 S 0.12508806985837 0.12508806985837 0.19189596615355 32.065 > 49 50 S 0.62508806985837 0.12508806985837 0.19189596615355 32.065 > 49 51 S 0.12508806985837 0.62508806985837 0.19189596615355 32.065 > 49 52 S 0.62508806985837 0.62508806985837 0.19189596615355 32.065 > 49 53 S 0.12508806985837 0.12508806985837 0.69189596615355 32.065 > 49 54 S 0.62508806985837 0.12508806985837 0.69189596615355 32.065 > 49 55 S 0.12508806985837 0.62508806985837 0.69189596615355 32.065 > 49 56 S 0.62508806985837 0.62508806985837 0.69189596615355 32.065 > 49 57 S 0.37491193014163 0.37491193014163 0.19189596615355 32.065 > 57 58 S 0.87491193014163 0.37491193014163 0.19189596615355 32.065 > 57 59 S 0.37491193014163 0.87491193014163 0.19189596615355 32.065 > 57 60 S 0.87491193014163 0.87491193014163 0.19189596615355 32.065 > 57 61 S 0.37491193014163 0.37491193014163 0.69189596615355 32.065 > 57 62 S 0.87491193014163 0.37491193014163 0.69189596615355 32.065 > 57 63 S 0.37491193014163 0.87491193014163 0.69189596615355 32.065 > 57 64 S 0.87491193014163 0.87491193014163 0.69189596615355 32.065 > 57 65 S 0.37508806985837 0.12491193014163 0.05810403384645 32.065 > 65 66 S 0.87508806985837 0.12491193014163 0.05810403384645 32.065 > 65 67 S 0.37508806985837 0.62491193014163 0.05810403384645 32.065 > 65 68 S 0.87508806985837 0.62491193014163 0.05810403384645 32.065 > 65 69 S 0.37508806985837 0.12491193014163 0.55810403384645 32.065 > 65 70 S 0.87508806985837 0.12491193014163 0.55810403384645 32.065 > 65 71 S 0.37508806985837 0.62491193014163 0.55810403384645 32.065 > 65 72 S 0.87508806985837 0.62491193014163 0.55810403384645 32.065 > 65 73 S 0.12491193014163 0.37508806985837 0.05810403384645 32.065 > 73 74 S 0.62491193014163 0.37508806985837 0.05810403384645 32.065 > 73 75 S 0.12491193014163 0.87508806985837 0.05810403384645 32.065 > 73 76 S 0.62491193014163 0.87508806985837 0.05810403384645 32.065 > 73 77 S 0.12491193014163 0.37508806985837 0.55810403384645 32.065 > 73 78 S 0.62491193014163 0.37508806985837 0.55810403384645 32.065 > 73 79 S 0.12491193014163 0.87508806985837 0.55810403384645 32.065 > 73 80 S 0.62491193014163 0.87508806985837 0.55810403384645 32.065 > 73 81 S 0.37508806985837 0.37508806985837 0.44189596615355 32.065 > 49 82 S 0.87508806985837 0.37508806985837 0.44189596615355 32.065 > 49 83 S 0.37508806985837 0.87508806985837 0.44189596615355 32.065 > 49 84 S 0.87508806985837 0.87508806985837 0.44189596615355 32.065 > 49 85 S 0.37508806985837 0.37508806985837 0.94189596615355 32.065 > 49 86 S 0.87508806985837 0.37508806985837 0.94189596615355 32.065 > 49 87 S 0.37508806985837 0.87508806985837 0.94189596615355 32.065 > 49 88 S 0.87508806985837 0.87508806985837 0.94189596615355 32.065 > 49 89 S 0.12491193014163 0.12491193014163 0.44189596615355 32.065 > 57 90 S 0.62491193014163 0.12491193014163 0.44189596615355 32.065 > 57 91 S 0.12491193014163 0.62491193014163 0.44189596615355 32.065 > 57 92 S 0.62491193014163 0.62491193014163 0.44189596615355 32.065 > 57 93 S 0.12491193014163 0.12491193014163 0.94189596615355 32.065 > 57 94 S 0.62491193014163 0.12491193014163 0.94189596615355 32.065 > 57 95 S 0.12491193014163 0.62491193014163 0.94189596615355 32.065 > 57 96 S 0.62491193014163 0.62491193014163 0.94189596615355 32.065 > 57 97 S 0.12508806985837 0.37491193014163 0.30810403384645 32.065 > 65 98 S 0.62508806985837 0.37491193014163 0.30810403384645 32.065 > 65 99 S 0.12508806985837 0.87491193014163 0.30810403384645 32.065 > 65 100 S 0.62508806985837 0.87491193014163 0.30810403384645 32.065 > 65 101 S 0.12508806985837 0.37491193014163 0.80810403384645 32.065 > 65 102 S 0.62508806985837 0.37491193014163 0.80810403384645 32.065 > 65 103 S 0.12508806985837 0.87491193014163 0.80810403384645 32.065 > 65 104 S 0.62508806985837 0.87491193014163 0.80810403384645 32.065 > 65 105 S 0.37491193014163 0.12508806985837 0.30810403384645 32.065 > 73 106 S 0.87491193014163 0.12508806985837 0.30810403384645 32.065 > 73 107 S 0.37491193014163 0.62508806985837 0.30810403384645 32.065 > 73 108 S 0.87491193014163 0.62508806985837 0.30810403384645 32.065 > 73 109 S 0.37491193014163 0.12508806985837 0.80810403384645 32.065 > 73 110 S 0.87491193014163 0.12508806985837 0.80810403384645 32.065 > 73 111 S 0.37491193014163 0.62508806985837 0.80810403384645 32.065 > 73 112 S 0.87491193014163 0.62508806985837 0.80810403384645 32.065 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.1565525 0.0000000 0.0000000 0.0000000 6.1565525 0.0000000 0.0000000 0.0000000 6.3668594 -------------------------- Born effective charges -------------------------- 1 Zn 2.0080785 0.4099865 0.0000000 -0.4099865 2.0080785 0.0000000 0.0000000 0.0000000 1.8950710 2 Zn 2.0080785 -0.4099865 0.0000000 0.4099865 2.0080785 0.0000000 0.0000000 0.0000000 1.8950710 3 Ge 2.7019122 0.0000000 0.0000000 0.0000000 2.7019122 0.0000000 0.0000000 0.0000000 3.2452666 4 S -1.6795173 0.1721359 0.4131019 0.1721359 -1.6795173 0.4131019 0.4783094 0.4783094 -1.7588521 5 S -1.6795173 0.1721359 -0.4131019 0.1721359 -1.6795173 -0.4131019 -0.4783094 -0.4783094 -1.7588521 6 S -1.6795173 -0.1721359 -0.4131019 -0.1721359 -1.6795173 0.4131019 -0.4783094 0.4783094 -1.7588521 7 S -1.6795173 -0.1721359 0.4131019 -0.1721359 -1.6795173 -0.4131019 0.4783094 -0.4783094 -1.7588521 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000009 (xzy) 0.00000009 (xzy) 0.00000009 (xyz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 9 90 ] Grid generation matrix: [ 0 9 9 ] [ 9 0 9 ] [ 5 5 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: 0.79, Number of G-points: 291, Lambda: 0.21 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/90) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 90 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 3.035 ( 0.000 -0.000 0.000) 0.000 3.035 ( 0.000 0.000 0.000) 0.000 3.075 ( 0.000 0.000 0.000) 0.000 3.733 ( 0.000 -0.000 0.000) 0.000 3.733 ( 0.000 -0.000 0.000) 0.000 5.480 ( 0.000 -0.000 0.000) 0.000 6.646 ( 0.000 -0.000 0.000) 0.000 7.188 ( 0.000 -0.000 0.000) 0.000 7.650 ( 0.000 0.000 0.000) 0.000 7.650 ( 0.000 -0.000 0.000) 0.000 8.921 ( 0.000 -0.000 0.000) 0.000 9.083 ( 0.000 -0.000 0.000) 0.000 9.083 ( 0.000 -0.000 0.000) 0.000 10.397 ( 0.000 -0.000 0.000) 0.000 10.677 ( 0.000 0.000 0.000) 0.000 10.749 ( 0.000 -0.000 0.000) 0.000 11.486 ( 0.000 -0.000 0.000) 0.000 11.486 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/90) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.717 ( 16.462 16.462 0.000) 23.280 1.017 ( 23.800 23.800 0.000) 33.658 1.289 ( 28.613 28.613 0.000) 40.464 2.960 ( -3.170 -3.170 -0.000) 4.483 3.057 ( -1.442 -1.442 -0.000) 2.039 3.187 ( 1.464 1.464 0.000) 2.071 3.672 ( -2.772 -2.772 -0.000) 3.920 3.690 ( -2.174 -2.174 -0.000) 3.074 5.459 ( -0.947 -0.947 -0.000) 1.340 6.618 ( -0.978 -0.978 -0.000) 1.383 7.202 ( 0.912 0.912 0.000) 1.290 7.558 ( -4.070 -4.070 -0.000) 5.755 7.588 ( -2.937 -2.937 -0.000) 4.154 8.856 ( -2.412 -2.412 -0.000) 3.411 9.153 ( 2.589 2.589 0.000) 3.662 10.013 ( 1.559 1.559 0.000) 2.205 10.362 ( -1.824 -1.824 -0.000) 2.580 10.715 ( 1.604 1.604 0.000) 2.269 10.770 ( 1.054 1.054 0.000) 1.491 11.508 ( 0.999 0.999 0.000) 1.412 11.969 ( -2.044 -2.044 -0.000) 2.891 ======================= Grid point 2 (3/90) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.320 ( 12.206 12.206 0.000) 17.262 1.905 ( 18.437 18.437 0.000) 26.074 2.270 ( 17.668 17.668 0.000) 24.986 2.775 ( -5.781 -5.781 -0.000) 8.175 2.940 ( -4.445 -4.445 -0.000) 6.286 3.231 ( 0.166 0.166 0.000) 0.235 3.526 ( -3.920 -3.920 -0.000) 5.543 3.597 ( -1.230 -1.230 -0.000) 1.740 5.416 ( -0.827 -0.827 -0.000) 1.169 6.610 ( 1.034 1.034 0.000) 1.462 7.283 ( 3.077 3.077 0.000) 4.351 7.370 ( -4.213 -4.213 -0.000) 5.959 7.442 ( -3.678 -3.678 -0.000) 5.201 8.754 ( -2.270 -2.270 -0.000) 3.211 9.255 ( 2.038 2.038 0.000) 2.883 10.078 ( 1.277 1.277 0.000) 1.806 10.232 ( -4.592 -4.592 -0.000) 6.494 10.779 ( 1.056 1.056 0.000) 1.494 10.843 ( 2.540 2.540 0.000) 3.592 11.558 ( 1.246 1.246 0.000) 1.763 11.855 ( -3.277 -3.277 -0.000) 4.634 ======================= Grid point 3 (4/90) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.674 ( 4.449 4.449 0.000) 6.291 2.456 ( 7.403 7.403 0.000) 10.469 2.510 ( -7.009 -7.009 -0.000) 9.912 2.671 ( -7.625 -7.625 -0.000) 10.784 2.682 ( 2.742 2.742 0.000) 3.878 3.220 ( 0.744 0.744 0.000) 1.052 3.398 ( -1.767 -1.767 -0.000) 2.499 3.671 ( 4.233 4.233 0.000) 5.987 5.421 ( 1.249 1.249 0.000) 1.767 6.702 ( 3.000 3.000 0.000) 4.243 7.258 ( -1.091 -1.091 -0.000) 1.543 7.311 ( -2.412 -2.412 -0.000) 3.411 7.439 ( 3.936 3.936 0.000) 5.567 8.690 ( -0.635 -0.635 -0.000) 0.898 9.312 ( 0.752 0.752 0.000) 1.064 9.993 ( -6.576 -6.576 -0.000) 9.300 10.107 ( 0.167 0.167 0.000) 0.236 10.784 ( -0.776 -0.776 -0.000) 1.097 10.972 ( 3.438 3.438 0.000) 4.863 11.603 ( 0.886 0.886 0.000) 1.253 11.719 ( -3.089 -3.089 -0.000) 4.368 ======================= Grid point 4 (5/90) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.729 ( -0.192 -0.192 -0.000) 0.272 2.161 ( -7.206 -7.206 -0.000) 10.191 2.502 ( -1.068 -1.068 -0.000) 1.510 2.582 ( 0.850 0.850 0.000) 1.202 2.652 ( -2.048 -2.048 -0.000) 2.896 3.306 ( 1.918 1.918 0.000) 2.713 3.372 ( 0.047 0.047 0.000) 0.066 3.826 ( 2.274 2.274 0.000) 3.215 5.488 ( 1.289 1.289 0.000) 1.823 6.810 ( 1.679 1.679 0.000) 2.375 7.245 ( -0.778 -0.778 -0.000) 1.101 7.253 ( 0.296 0.296 0.000) 0.419 7.566 ( 1.750 1.750 0.000) 2.475 8.697 ( 0.547 0.547 0.000) 0.774 9.329 ( 0.238 0.238 0.000) 0.337 9.753 ( -3.875 -3.875 -0.000) 5.481 10.104 ( -0.120 -0.120 -0.000) 0.170 10.741 ( -0.823 -0.823 -0.000) 1.164 11.093 ( 1.886 1.886 0.000) 2.667 11.619 ( -1.475 -1.475 -0.000) 2.086 11.628 ( 0.311 0.311 0.000) 0.439 ======================= Grid point 9 (6/90) ======================= q-point: ( 0.21 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.214 ( 0.000 23.062 -0.874) 23.078 1.342 ( 0.000 19.282 17.703) 26.176 1.970 ( 0.000 29.184 22.716) 36.983 2.892 ( -0.000 -3.636 -2.242) 4.272 2.925 ( -0.000 -5.494 0.498) 5.516 3.291 ( -0.000 6.400 -3.764) 7.424 3.595 ( -0.000 -3.548 -3.088) 4.703 3.683 ( -0.000 -1.530 0.704) 1.684 5.368 ( -0.000 -5.135 -3.346) 6.129 6.558 ( -0.000 -0.868 -3.703) 3.803 7.303 ( 0.000 -4.314 9.087) 10.059 7.452 ( -0.000 -7.794 0.480) 7.808 7.544 ( -0.000 -3.433 -1.663) 3.815 8.887 ( 0.000 -0.741 3.322) 3.403 9.245 ( 0.000 3.916 3.171) 5.039 9.831 ( -0.000 8.098 -12.970) 15.290 10.286 ( -0.000 -3.873 -3.411) 5.161 10.735 ( 0.000 1.662 -0.460) 1.725 10.957 ( 0.000 -3.778 11.120) 11.744 11.558 ( 0.000 2.464 0.572) 2.529 11.906 ( -0.000 -1.603 -2.568) 3.028 ======================= Grid point 10 (7/90) ======================= q-point: ( 0.21 -0.01 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.673 ( 0.102 14.993 6.875) 16.494 1.771 ( 9.453 16.088 -7.415) 20.079 2.494 ( 5.344 7.154 15.487) 17.877 2.783 ( -1.419 -3.793 0.849) 4.138 2.900 ( -1.210 3.828 0.553) 4.053 3.343 ( -1.172 0.881 -1.152) 1.864 3.549 ( -2.631 -0.143 -2.657) 3.742 3.622 ( -2.039 0.284 1.927) 2.820 5.280 ( 2.517 -5.104 -3.949) 6.927 6.588 ( 1.244 3.228 -2.334) 4.173 7.184 ( 1.058 -9.927 1.219) 10.057 7.354 ( 0.679 0.471 2.699) 2.823 7.466 ( -1.632 -1.772 -1.222) 2.701 8.854 ( -3.329 1.233 3.309) 4.853 9.309 ( -0.310 2.591 2.464) 3.589 9.976 ( 2.664 1.995 -5.836) 6.719 10.170 ( -1.979 -5.078 -3.512) 6.484 10.761 ( 0.372 0.237 -1.175) 1.255 10.939 ( 0.588 1.121 5.522) 5.665 11.601 ( -0.521 2.309 0.140) 2.371 11.842 ( -2.150 -2.228 -0.666) 3.167 ======================= Grid point 11 (8/90) ======================= q-point: ( 0.21 -0.01 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.859 ( -1.380 3.958 2.545) 4.904 2.217 ( 9.610 6.967 -7.809) 14.208 2.530 ( -3.494 -3.523 6.085) 7.852 2.729 ( -2.102 2.941 0.216) 3.621 2.832 ( -8.921 0.453 -0.441) 8.944 3.322 ( -2.369 -1.133 6.898) 7.381 3.462 ( -3.248 -0.077 -3.800) 5.000 3.677 ( 2.330 2.959 1.941) 4.237 5.288 ( 6.181 -2.934 -2.757) 7.377 6.727 ( 2.282 5.420 0.236) 5.886 7.024 ( 4.007 -9.555 -0.176) 10.363 7.403 ( -0.434 1.291 0.212) 1.379 7.464 ( 1.034 3.727 -1.406) 4.116 8.818 ( -4.524 3.507 2.109) 6.100 9.336 ( -0.499 0.856 1.457) 1.762 9.937 ( -1.961 -6.629 0.548) 6.935 10.081 ( -0.610 0.194 -4.124) 4.174 10.752 ( 0.134 -1.548 -0.578) 1.657 11.014 ( 1.815 3.350 1.558) 4.116 11.630 ( -0.604 1.412 -0.435) 1.596 11.740 ( -3.437 -1.549 0.416) 3.792 ======================= Grid point 12 (9/90) ======================= q-point: ( 0.21 -0.01 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.867 ( -0.789 1.267 2.212) 2.668 2.245 ( -8.137 -4.172 0.424) 9.154 2.474 ( 1.180 4.834 -4.402) 6.643 2.711 ( -3.382 2.941 4.915) 6.652 2.756 ( -6.524 4.473 1.148) 7.993 3.276 ( 1.049 -1.076 2.055) 2.546 3.391 ( -2.236 -0.676 -3.884) 4.532 3.768 ( 2.892 -0.373 1.145) 3.132 5.368 ( 6.252 -3.354 -1.462) 7.244 6.857 ( 1.629 2.724 2.010) 3.757 6.947 ( 6.090 -8.590 -0.287) 10.534 7.427 ( -2.415 3.570 -0.705) 4.368 7.563 ( 0.458 2.713 -2.473) 3.699 8.814 ( -4.646 4.905 -0.416) 6.769 9.334 ( -0.246 0.005 0.631) 0.677 9.772 ( -1.526 -3.672 3.468) 5.276 10.073 ( -0.092 -0.301 -2.471) 2.491 10.720 ( 0.156 -1.304 0.297) 1.346 11.117 ( 0.789 2.749 -0.413) 2.889 11.613 ( -0.913 -1.184 -0.029) 1.495 11.677 ( -2.232 1.606 0.115) 2.752 ======================= Grid point 17 (10/90) ======================= q-point: ( 0.21 -0.01 -0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.959 ( -11.811 11.811 20.447) 26.402 0.967 ( -16.487 16.487 8.088) 24.679 1.685 ( -24.008 24.008 25.671) 42.565 2.924 ( 3.440 -3.440 -3.429) 5.952 3.048 ( 0.880 -0.880 -0.882) 1.525 3.154 ( -3.517 3.517 -2.517) 5.574 3.657 ( 2.499 -2.499 -1.585) 3.873 3.678 ( 1.766 -1.766 -1.318) 2.824 5.441 ( 2.573 -2.573 -3.229) 4.865 6.576 ( 1.120 -1.120 -3.889) 4.200 7.383 ( 4.957 -4.957 13.116) 14.872 7.539 ( 4.368 -4.368 -1.717) 6.412 7.591 ( 2.508 -2.508 0.465) 3.577 8.888 ( 2.129 -2.129 3.102) 4.323 9.179 ( -2.393 2.393 2.402) 4.149 9.723 ( -10.565 10.565 -16.454) 22.226 10.327 ( 1.735 -1.735 -3.433) 4.220 10.712 ( -1.153 1.153 0.118) 1.635 11.039 ( 6.375 -6.375 15.285) 17.746 11.514 ( -0.942 0.942 0.548) 1.440 11.915 ( 0.086 -0.086 -4.178) 4.180 ======================= Grid point 18 (11/90) ======================= q-point: ( 0.42 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.662 ( -0.000 3.098 -4.795) 5.709 2.190 ( 0.000 7.293 8.958) 11.551 2.743 ( 0.000 -2.305 1.497) 2.748 2.813 ( 0.000 1.921 5.016) 5.372 3.171 ( 0.000 4.176 7.775) 8.825 3.268 ( -0.000 2.092 -1.654) 2.667 3.427 ( -0.000 -1.885 -9.172) 9.363 3.717 ( 0.000 1.399 1.075) 1.765 5.051 ( -0.000 -3.761 -3.319) 5.016 6.664 ( 0.000 8.100 -0.933) 8.154 6.965 ( -0.000 -10.944 1.063) 10.995 7.401 ( 0.000 -0.566 1.394) 1.505 7.418 ( -0.000 0.181 -1.190) 1.204 8.987 ( 0.000 1.243 2.159) 2.491 9.421 ( 0.000 0.873 2.594) 2.737 9.903 ( -0.000 3.954 -3.907) 5.559 10.007 ( -0.000 -5.164 -2.116) 5.580 10.730 ( -0.000 -0.471 -0.742) 0.879 11.027 ( 0.000 0.264 2.140) 2.156 11.645 ( 0.000 0.887 0.107) 0.893 11.829 ( -0.000 -0.543 -0.227) 0.589 ======================= Grid point 19 (12/90) ======================= q-point: (-0.58 -0.02 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.727 ( 4.389 -1.565 -4.829) 6.711 2.272 ( -1.505 2.161 -2.067) 3.348 2.647 ( -3.623 -3.763 4.777) 7.078 2.856 ( -3.412 5.265 -3.106) 7.001 3.106 ( -6.982 0.896 4.156) 8.175 3.268 ( 1.091 -2.793 -0.969) 3.152 3.458 ( 1.189 0.321 -2.909) 3.159 3.722 ( 0.947 -1.151 0.535) 1.584 5.054 ( 5.397 -1.719 1.248) 5.800 6.676 ( 2.465 -8.926 -0.070) 9.260 6.952 ( -0.300 8.441 2.195) 8.727 7.421 ( 0.619 1.727 -0.990) 2.084 7.461 ( 0.981 3.130 -3.063) 4.488 8.988 ( -3.255 2.237 -1.302) 4.159 9.408 ( -1.573 -0.359 1.609) 2.279 9.846 ( 1.068 -6.571 2.845) 7.239 10.021 ( 0.051 2.819 -2.686) 3.894 10.721 ( 0.206 -0.526 0.391) 0.688 11.062 ( 0.569 2.493 -0.862) 2.698 11.646 ( -0.820 -0.146 -0.828) 1.174 11.796 ( -2.028 -0.222 0.762) 2.178 ======================= Grid point 20 (13/90) ======================= q-point: (-0.58 -0.02 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.784 ( 4.632 -1.653 -4.297) 6.531 2.142 ( -3.247 -7.280 -10.287) 13.014 2.574 ( -2.809 4.376 1.098) 5.315 2.900 ( -2.084 3.987 -2.691) 5.243 2.953 ( -3.956 -1.850 -2.416) 4.991 3.310 ( 0.881 3.029 5.513) 6.352 3.409 ( -3.002 -1.843 3.145) 4.722 3.732 ( 2.803 -1.947 -1.886) 3.900 5.141 ( 6.112 -3.089 3.721) 7.794 6.580 ( 5.763 -8.035 0.088) 9.889 7.065 ( -3.710 5.946 3.471) 7.821 7.481 ( -0.435 2.720 -2.778) 3.912 7.558 ( 0.051 3.672 -4.061) 5.475 8.958 ( -4.179 2.912 -4.221) 6.615 9.358 ( -1.089 -0.955 0.059) 1.450 9.776 ( 2.878 -4.160 5.650) 7.583 10.052 ( -0.986 1.377 0.128) 1.698 10.717 ( 0.140 -0.255 1.201) 1.236 11.137 ( -0.254 3.360 -3.412) 4.795 11.601 ( -0.895 -1.583 -0.343) 1.850 11.763 ( -2.035 1.361 0.566) 2.513 ======================= Grid point 24 (14/90) ======================= q-point: ( 0.42 -0.02 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.610 ( -8.520 6.906 -1.319) 11.046 1.959 ( -12.082 -2.793 13.951) 18.666 2.724 ( 0.848 -3.820 -2.607) 4.702 2.778 ( -3.687 -0.759 9.101) 9.849 2.980 ( -1.400 -2.378 5.411) 6.074 3.335 ( -3.038 7.130 0.807) 7.792 3.458 ( 1.976 -0.853 -6.138) 6.504 3.661 ( -1.746 -1.871 1.554) 2.995 5.171 ( 3.686 2.495 -6.607) 7.966 6.535 ( -5.419 1.763 -2.582) 6.256 7.188 ( 9.856 -1.874 -1.215) 10.106 7.422 ( 1.428 -0.112 3.366) 3.658 7.468 ( 3.637 0.840 2.207) 4.336 8.939 ( 0.003 -2.986 4.783) 5.639 9.365 ( -2.520 -1.582 2.566) 3.929 9.829 ( -5.650 3.917 -7.611) 10.257 10.107 ( 4.716 -1.246 -2.584) 5.520 10.737 ( -0.102 0.245 -1.213) 1.242 11.051 ( 2.314 0.102 5.140) 5.638 11.608 ( -1.847 -0.784 0.689) 2.121 11.822 ( 1.003 -1.738 -1.188) 2.332 ======================= Grid point 25 (15/90) ======================= q-point: ( 0.42 -0.02 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.613 ( -9.917 9.917 1.575) 14.112 1.722 ( -6.979 6.979 15.149) 18.081 2.684 ( 4.207 -4.207 -2.527) 6.463 2.720 ( -5.568 5.568 10.623) 13.224 2.967 ( 2.772 -2.772 0.405) 3.941 3.383 ( -7.049 7.049 1.335) 10.058 3.485 ( 3.545 -3.545 -2.805) 5.745 3.603 ( 0.092 -0.092 2.127) 2.131 5.244 ( 0.242 -0.242 -7.669) 7.676 6.501 ( -2.889 2.889 -3.495) 5.377 7.261 ( 5.481 -5.481 -3.911) 8.682 7.446 ( 1.362 -1.362 5.142) 5.491 7.533 ( 2.301 -2.301 4.265) 5.365 8.898 ( 2.140 -2.140 5.754) 6.501 9.309 ( -1.229 1.229 2.019) 2.664 9.819 ( -5.316 5.316 -7.841) 10.863 10.143 ( 2.965 -2.965 -3.506) 5.466 10.737 ( -0.421 0.421 -1.148) 1.293 11.090 ( 2.225 -2.225 6.988) 7.664 11.567 ( -0.937 0.937 0.378) 1.378 11.814 ( 1.773 -1.773 -1.429) 2.886 ======================= Grid point 27 (16/90) ======================= q-point: (-0.37 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.536 ( -0.000 -8.850 -0.534) 8.866 1.997 ( -0.000 -11.193 -14.871) 18.613 2.758 ( -0.000 -0.446 -3.050) 3.083 2.802 ( -0.000 -3.657 -5.188) 6.347 2.998 ( -0.000 -8.471 -12.447) 15.056 3.249 ( 0.000 -0.320 5.679) 5.688 3.462 ( 0.000 1.161 7.397) 7.487 3.686 ( -0.000 -0.894 -0.572) 1.061 5.144 ( 0.000 5.028 6.798) 8.455 6.517 ( 0.000 -5.026 2.951) 5.829 7.209 ( 0.000 11.631 -0.495) 11.642 7.428 ( -0.000 2.044 -4.030) 4.518 7.452 ( 0.000 3.349 -0.498) 3.386 8.973 ( -0.000 -0.163 -4.640) 4.643 9.388 ( -0.000 -2.384 -3.342) 4.105 9.779 ( 0.000 -7.251 8.167) 10.921 10.120 ( 0.000 4.879 2.919) 5.685 10.734 ( 0.000 -0.097 1.140) 1.144 11.050 ( -0.000 2.675 -5.160) 5.812 11.618 ( -0.000 -1.668 -0.943) 1.916 11.841 ( 0.000 0.601 1.489) 1.606 ======================= Grid point 28 (17/90) ======================= q-point: (-0.37 -0.03 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.421 ( 7.573 -8.318 -10.034) 15.074 1.677 ( -2.257 -14.618 -18.695) 23.838 2.569 ( 8.270 -15.092 -18.356) 25.161 2.768 ( -3.523 3.019 3.905) 6.065 2.993 ( 0.816 1.708 -1.105) 2.192 3.236 ( 5.049 -6.575 1.976) 8.522 3.521 ( 0.010 4.404 3.890) 5.876 3.643 ( -2.775 -0.537 0.859) 2.955 5.247 ( -0.058 3.501 8.572) 9.259 6.469 ( 0.573 -1.118 4.803) 4.965 7.368 ( -4.621 7.528 2.353) 9.141 7.477 ( -1.400 3.888 -5.781) 7.106 7.556 ( 0.054 4.623 -3.845) 6.013 8.948 ( -2.404 0.859 -5.632) 6.184 9.302 ( -0.766 -3.402 -2.968) 4.579 9.691 ( 6.578 -7.878 8.186) 13.128 10.187 ( -1.370 2.991 4.639) 5.687 10.729 ( 0.312 -0.567 0.615) 0.893 11.133 ( -1.547 5.604 -7.736) 9.678 11.565 ( -0.657 -2.217 -0.894) 2.479 11.841 ( -0.790 0.591 2.386) 2.582 ======================= Grid point 31 (18/90) ======================= q-point: (-0.37 -0.03 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.728 ( 2.429 5.993 4.760) 8.030 2.164 ( 7.717 -1.999 -7.538) 10.971 2.732 ( -1.271 -1.605 -2.737) 3.418 2.767 ( 0.426 -4.402 -0.390) 4.439 3.042 ( 3.743 -7.214 -5.952) 10.073 3.353 ( -3.044 2.764 3.378) 5.321 3.432 ( 1.051 0.839 2.291) 2.657 3.710 ( 2.117 -0.328 -1.565) 2.653 5.102 ( -2.866 4.729 3.271) 6.424 6.681 ( 7.693 1.695 0.519) 7.894 6.974 ( -9.875 0.933 -0.149) 9.920 7.412 ( -0.332 0.922 -1.521) 1.809 7.422 ( 0.149 0.328 0.987) 1.051 8.951 ( 1.198 -3.267 -2.239) 4.138 9.402 ( 1.014 -1.591 -2.135) 2.849 9.924 ( 2.591 1.644 3.517) 4.668 10.002 ( -4.371 -0.528 1.879) 4.787 10.732 ( -0.468 0.260 0.730) 0.905 11.032 ( 0.349 0.510 -2.056) 2.147 11.637 ( 0.934 -0.621 -0.036) 1.122 11.805 ( -0.642 -2.219 0.127) 2.313 ======================= Grid point 32 (19/90) ======================= q-point: ( 0.63 -0.03 -0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.842 ( -3.382 6.279 -0.530) 7.152 2.243 ( -0.142 -1.030 6.756) 6.835 2.518 ( -0.968 -8.001 -3.106) 8.637 2.785 ( 6.037 -3.556 2.770) 7.534 2.973 ( 1.159 -5.888 -2.964) 6.693 3.282 ( -1.110 0.235 1.075) 1.563 3.439 ( -0.926 -2.618 -2.431) 3.691 3.748 ( 0.346 1.398 0.067) 1.442 5.196 ( -2.130 7.665 -0.140) 7.956 6.754 ( -7.251 5.104 0.925) 8.915 6.949 ( 4.441 0.204 -3.023) 5.376 7.433 ( 1.619 0.321 0.569) 1.746 7.484 ( 3.170 0.965 3.375) 4.729 8.900 ( 2.453 -4.874 1.233) 5.594 9.372 ( -0.313 -1.694 -0.819) 1.908 9.865 ( -4.534 0.546 -4.304) 6.276 10.018 ( 1.888 -0.402 3.058) 3.616 10.726 ( -0.618 0.220 -0.537) 0.848 11.079 ( 2.159 1.079 1.095) 2.650 11.627 ( -0.646 -0.917 0.428) 1.200 11.741 ( 0.552 -3.062 -0.458) 3.145 ======================= Grid point 33 (20/90) ======================= q-point: ( 0.63 -0.03 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.879 ( -4.556 4.556 -3.161) 7.177 2.125 ( -1.962 1.962 6.687) 7.240 2.502 ( 4.624 -4.624 2.420) 6.973 2.823 ( 5.871 -5.871 2.335) 8.624 2.892 ( 1.750 -1.750 1.651) 2.975 3.309 ( 1.048 -1.048 -2.773) 3.144 3.360 ( 0.789 -0.789 -4.543) 4.678 3.770 ( -0.805 0.805 1.284) 1.716 5.263 ( -5.268 5.268 -1.158) 7.540 6.726 ( -8.080 8.080 1.340) 11.505 7.001 ( 2.547 -2.547 -4.521) 5.781 7.462 ( 1.414 -1.414 1.436) 2.462 7.539 ( 1.833 -1.833 4.351) 5.064 8.871 ( 4.059 -4.059 3.160) 6.553 9.345 ( 0.179 -0.179 -0.137) 0.288 9.824 ( -1.964 1.964 -6.303) 6.887 10.030 ( 1.133 -1.133 1.796) 2.407 10.721 ( -0.263 0.263 -1.189) 1.246 11.124 ( 0.896 -0.896 2.677) 2.962 11.597 ( -0.457 0.457 -0.176) 0.670 11.718 ( 2.215 -2.215 -0.057) 3.132 ======================= Grid point 36 (21/90) ======================= q-point: (-0.16 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( -0.000 -17.419 -16.820) 24.215 0.936 ( -0.000 -19.453 -24.049) 30.932 1.325 ( -0.000 -31.210 -30.744) 43.809 2.977 ( 0.000 3.678 3.261) 4.915 3.008 ( 0.000 2.381 1.260) 2.694 3.143 ( -0.000 -7.413 3.757) 8.311 3.676 ( 0.000 3.315 2.549) 4.182 3.706 ( 0.000 0.632 1.147) 1.310 5.472 ( 0.000 5.167 2.787) 5.871 6.590 ( 0.000 1.668 3.763) 4.116 7.465 ( -0.000 13.873 -15.784) 21.014 7.593 ( 0.000 5.340 -0.038) 5.340 7.610 ( 0.000 2.574 1.213) 2.846 8.917 ( -0.000 1.932 -2.805) 3.406 9.162 ( -0.000 -3.800 -2.997) 4.840 9.558 ( 0.000 -20.501 18.345) 27.510 10.344 ( 0.000 1.713 3.538) 3.931 10.700 ( -0.000 -1.400 -0.388) 1.452 11.135 ( -0.000 15.032 -16.242) 22.131 11.512 ( -0.000 -1.756 -0.678) 1.883 11.904 ( 0.000 -3.045 5.582) 6.359 ======================= Grid point 38 (22/90) ======================= q-point: (-0.16 -0.04 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.309 ( 19.184 2.392 -13.108) 23.358 1.379 ( 20.919 12.624 2.918) 24.607 2.173 ( 21.864 15.346 -20.097) 33.428 2.841 ( -3.971 -3.783 2.956) 6.230 2.968 ( -5.522 2.021 -1.145) 5.990 3.269 ( 5.864 -1.131 1.245) 6.101 3.581 ( -3.595 -1.581 2.013) 4.413 3.647 ( -1.591 -3.077 -0.373) 3.484 5.374 ( -3.895 0.289 4.001) 5.592 6.559 ( -0.128 0.159 3.693) 3.699 7.311 ( -2.642 0.780 -7.457) 7.950 7.419 ( -6.583 -2.984 0.924) 7.286 7.524 ( -3.441 -2.019 -0.118) 3.991 8.853 ( -0.981 -2.821 -3.571) 4.656 9.245 ( 3.477 0.497 -2.331) 4.215 9.894 ( 5.914 4.785 11.028) 13.398 10.268 ( -3.973 -1.845 3.167) 5.405 10.742 ( 1.437 0.676 0.625) 1.707 10.947 ( -2.237 -0.705 -10.133) 10.401 11.551 ( 2.336 -0.248 -0.442) 2.390 11.889 ( -2.116 -1.622 2.103) 3.396 ======================= Grid point 39 (23/90) ======================= q-point: (-0.16 -0.04 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.687 ( 11.636 2.042 -8.099) 14.323 2.035 ( 12.343 14.193 12.803) 22.754 2.586 ( -2.449 1.365 -6.276) 6.874 2.711 ( 2.351 -3.829 1.059) 4.616 2.847 ( -4.056 -4.646 -2.639) 6.709 3.337 ( 0.183 0.180 -7.755) 7.759 3.467 ( -0.890 -4.696 1.152) 4.916 3.608 ( 2.756 1.561 -0.426) 3.196 5.339 ( -2.019 2.783 3.951) 5.238 6.628 ( 3.827 2.725 1.673) 4.987 7.206 ( -7.706 0.939 1.725) 7.952 7.384 ( 2.121 1.995 -1.764) 3.405 7.416 ( -0.697 -2.965 -1.187) 3.269 8.777 ( 0.453 -3.568 -3.635) 5.113 9.309 ( 1.693 0.316 -1.354) 2.191 10.028 ( -0.088 1.980 4.206) 4.649 10.106 ( -4.408 -4.150 2.519) 6.557 10.771 ( -0.120 0.436 1.266) 1.345 10.959 ( 1.839 1.477 -4.272) 4.880 11.594 ( 1.873 -0.007 -0.037) 1.874 11.784 ( -2.633 -3.196 0.325) 4.153 ======================= Grid point 40 (24/90) ======================= q-point: (-0.16 -0.04 0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.838 ( 2.503 -0.423 -7.050) 7.493 2.355 ( -4.464 -6.033 0.223) 7.509 2.418 ( -0.754 3.126 6.098) 6.894 2.637 ( 3.213 -6.139 1.536) 7.097 2.713 ( -0.075 -3.150 -3.728) 4.881 3.299 ( -1.442 0.484 -4.576) 4.822 3.390 ( 0.759 -2.992 1.605) 3.479 3.750 ( 2.197 3.724 -0.166) 4.327 5.403 ( -0.267 4.649 2.210) 5.154 6.784 ( 4.045 3.041 -1.624) 5.315 7.118 ( -7.189 5.036 1.699) 8.940 7.358 ( 2.690 -3.569 -0.794) 4.539 7.503 ( 2.990 2.135 1.589) 4.003 8.737 ( 2.279 -3.011 -1.669) 4.129 9.330 ( 0.379 -0.083 -0.601) 0.715 9.870 ( -5.644 -4.058 -1.923) 7.213 10.075 ( 0.197 -0.096 3.281) 3.289 10.750 ( -1.450 -0.375 0.447) 1.563 11.057 ( 2.928 2.226 -0.962) 3.801 11.622 ( 0.713 -0.123 0.290) 0.779 11.671 ( -1.430 -3.016 -0.335) 3.354 ======================= Grid point 41 (25/90) ======================= q-point: (-0.16 -0.04 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.858 ( 0.282 -0.282 -8.977) 8.986 2.122 ( 2.319 -2.319 -1.236) 3.505 2.479 ( 0.299 -0.299 2.898) 2.929 2.627 ( 4.436 -4.436 3.188) 7.037 2.665 ( 1.606 -1.606 -6.209) 6.611 3.306 ( -1.077 1.077 0.281) 1.549 3.365 ( 0.380 -0.380 1.959) 2.032 3.811 ( -1.027 1.027 1.604) 2.164 5.459 ( -2.470 2.470 1.488) 3.796 6.867 ( 0.362 -0.362 -3.332) 3.371 7.096 ( -7.369 7.369 1.410) 10.516 7.355 ( 4.354 -4.354 -0.194) 6.160 7.561 ( 0.599 -0.599 2.731) 2.859 8.734 ( 2.865 -2.865 0.238) 4.059 9.332 ( 0.008 -0.008 -0.136) 0.136 9.755 ( -0.271 0.271 -4.290) 4.307 10.073 ( -0.039 0.039 2.774) 2.775 10.726 ( -0.444 0.444 -0.034) 0.628 11.121 ( 0.408 -0.408 -0.058) 0.580 11.604 ( -0.139 0.139 -0.237) 0.307 11.641 ( 1.208 -1.208 0.214) 1.722 ======================= Grid point 46 (26/90) ======================= q-point: ( 0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.567 ( 0.000 28.112 0.000) 28.112 0.694 ( 0.000 31.475 0.000) 31.475 0.885 ( 0.000 41.395 0.000) 41.395 3.001 ( -0.000 -3.341 -0.000) 3.341 3.032 ( -0.000 -3.752 -0.000) 3.752 3.207 ( 0.000 4.895 0.000) 4.895 3.704 ( -0.000 -2.969 -0.000) 2.969 3.713 ( -0.000 -1.785 -0.000) 1.785 5.460 ( -0.000 -1.973 -0.000) 1.973 6.629 ( -0.000 -1.431 -0.000) 1.431 7.188 ( 0.000 0.133 0.000) 0.133 7.594 ( -0.000 -5.247 -0.000) 5.247 7.627 ( -0.000 -2.427 -0.000) 2.427 8.888 ( -0.000 -2.273 -0.000) 2.273 9.130 ( 0.000 3.697 0.000) 3.697 9.986 ( 0.000 0.851 0.000) 0.851 10.382 ( -0.000 -1.570 -0.000) 1.570 10.698 ( 0.000 1.920 0.000) 1.920 10.759 ( 0.000 0.994 0.000) 0.994 11.505 ( 0.000 1.776 0.000) 1.776 11.991 ( -0.000 -2.054 -0.000) 2.054 ======================= Grid point 47 (27/90) ======================= q-point: ( 0.06 -0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.141 ( 4.444 21.972 0.000) 22.417 1.518 ( 17.311 23.621 0.000) 29.285 1.882 ( 17.469 26.313 0.000) 31.584 2.873 ( -3.004 -4.871 -0.000) 5.723 2.955 ( 1.509 -6.555 -0.000) 6.726 3.282 ( -3.998 5.806 0.000) 7.049 3.602 ( -2.850 -3.393 -0.000) 4.431 3.639 ( -2.278 -2.416 -0.000) 3.321 5.413 ( 0.955 -3.437 -0.000) 3.567 6.599 ( 0.146 -0.464 -0.000) 0.486 7.222 ( 2.424 0.865 0.000) 2.574 7.428 ( -1.774 -7.752 -0.000) 7.952 7.528 ( -3.463 -2.790 -0.000) 4.447 8.815 ( -3.068 -1.132 -0.000) 3.270 9.220 ( 1.097 3.384 0.000) 3.558 10.038 ( 2.324 0.803 0.000) 2.459 10.304 ( -2.335 -3.789 -0.000) 4.451 10.755 ( 0.943 1.885 0.000) 2.107 10.805 ( 1.178 2.387 0.000) 2.662 11.547 ( -0.161 2.432 0.000) 2.438 11.913 ( -2.094 -3.172 -0.000) 3.801 ======================= Grid point 48 (28/90) ======================= q-point: ( 0.06 -0.06 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.598 ( 2.607 13.511 0.000) 13.761 2.235 ( 13.097 12.509 0.000) 18.111 2.462 ( 9.728 -1.667 0.000) 9.870 2.730 ( -4.613 1.077 -0.000) 4.737 2.819 ( -5.624 -2.291 -0.000) 6.073 3.242 ( -3.859 -0.685 -0.000) 3.919 3.478 ( -4.993 -0.049 -0.000) 4.994 3.605 ( 1.613 1.969 0.000) 2.545 5.380 ( 2.618 -2.444 -0.000) 3.581 6.648 ( 2.173 2.746 0.000) 3.502 7.218 ( 2.537 -8.476 -0.000) 8.847 7.363 ( 2.726 2.718 0.000) 3.850 7.411 ( -4.376 1.003 -0.000) 4.489 8.737 ( -3.653 0.900 -0.000) 3.762 9.295 ( 0.811 1.659 0.000) 1.846 10.066 ( 0.478 -4.030 -0.000) 4.059 10.142 ( -4.271 -2.316 -0.000) 4.858 10.787 ( 0.335 -0.490 -0.000) 0.593 10.909 ( 2.562 3.796 0.000) 4.579 11.593 ( 0.013 2.059 0.000) 2.059 11.787 ( -3.372 -3.073 -0.000) 4.562 ======================= Grid point 49 (29/90) ======================= q-point: ( 0.06 -0.06 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.763 ( -2.778 3.873 0.000) 4.767 2.349 ( -8.265 -7.304 -0.000) 11.030 2.479 ( 3.289 -1.607 0.000) 3.660 2.637 ( -4.841 2.396 -0.000) 5.401 2.709 ( -4.319 0.215 -0.000) 4.324 3.238 ( 3.504 1.019 0.000) 3.649 3.409 ( -3.664 1.856 -0.000) 4.107 3.746 ( 4.923 2.295 0.000) 5.432 5.428 ( 4.333 -0.686 0.000) 4.387 6.768 ( 2.253 3.309 0.000) 4.003 7.130 ( 5.625 -8.133 -0.000) 9.889 7.357 ( -4.053 3.696 0.000) 5.485 7.520 ( 2.520 3.738 0.000) 4.508 8.718 ( -2.560 3.319 0.000) 4.191 9.323 ( 0.265 0.369 0.000) 0.454 9.851 ( -4.959 -6.599 -0.000) 8.255 10.108 ( -0.368 -0.154 -0.000) 0.399 10.755 ( -0.437 -1.847 -0.000) 1.897 11.047 ( 2.466 3.696 0.000) 4.443 11.625 ( -0.233 0.927 0.000) 0.956 11.667 ( -2.905 -1.656 -0.000) 3.344 ======================= Grid point 50 (30/90) ======================= q-point: ( 0.06 -0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.763 ( -3.468 3.468 0.000) 4.904 2.108 ( -2.477 2.477 0.000) 3.503 2.506 ( -1.372 1.372 0.000) 1.940 2.593 ( 0.156 -0.156 -0.000) 0.221 2.661 ( -3.479 3.479 0.000) 4.921 3.311 ( 1.478 -1.478 -0.000) 2.090 3.389 ( -1.410 1.410 0.000) 1.994 3.828 ( 2.139 -2.139 -0.000) 3.024 5.477 ( 2.492 -2.492 -0.000) 3.524 6.833 ( -0.531 0.531 0.000) 0.751 7.105 ( 7.518 -7.518 -0.000) 10.631 7.360 ( -4.719 4.719 0.000) 6.674 7.590 ( -0.541 0.541 0.000) 0.766 8.736 ( -3.127 3.127 0.000) 4.423 9.331 ( 0.129 -0.129 -0.000) 0.182 9.710 ( 0.201 -0.201 -0.000) 0.284 10.101 ( 0.175 -0.175 -0.000) 0.248 10.725 ( 0.622 -0.622 -0.000) 0.879 11.120 ( -0.704 0.704 0.000) 0.996 11.602 ( 0.129 -0.129 -0.000) 0.183 11.644 ( -1.155 1.155 0.000) 1.634 ======================= Grid point 56 (31/90) ======================= q-point: ( 0.27 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.633 ( 0.000 16.250 -7.826) 18.037 1.714 ( 0.000 16.274 10.446) 19.338 2.427 ( 0.000 12.433 19.209) 22.882 2.788 ( -0.000 -6.900 3.509) 7.741 2.913 ( 0.000 8.086 -1.937) 8.314 3.364 ( -0.000 0.036 -5.390) 5.390 3.574 ( -0.000 1.104 -3.559) 3.726 3.650 ( 0.000 -0.871 2.640) 2.780 5.251 ( -0.000 -6.249 -3.676) 7.250 6.575 ( -0.000 2.906 -2.459) 3.807 7.171 ( -0.000 -10.171 2.522) 10.479 7.349 ( 0.000 -0.816 2.920) 3.032 7.483 ( -0.000 -2.157 -2.164) 3.055 8.892 ( 0.000 1.348 3.072) 3.354 9.315 ( 0.000 2.770 3.164) 4.205 9.943 ( -0.000 3.027 -6.676) 7.331 10.190 ( -0.000 -5.103 -3.936) 6.445 10.757 ( -0.000 0.344 -1.121) 1.173 10.933 ( 0.000 0.829 5.952) 6.010 11.608 ( 0.000 2.250 0.202) 2.259 11.865 ( -0.000 -2.013 -0.822) 2.174 ======================= Grid point 57 (32/90) ======================= q-point: ( 0.27 -0.07 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.874 ( 0.518 3.864 -6.177) 7.304 2.046 ( 5.523 11.468 0.025) 12.728 2.558 ( -0.394 1.180 12.778) 12.838 2.712 ( 2.533 -0.178 4.972) 5.583 3.043 ( -9.536 5.129 -4.740) 11.820 3.348 ( 0.496 0.394 1.654) 1.771 3.519 ( -2.536 -1.852 -3.701) 4.854 3.672 ( -1.074 2.772 1.829) 3.490 5.168 ( 4.809 -5.664 -2.790) 7.937 6.694 ( 0.965 6.628 -0.616) 6.726 6.956 ( 2.457 -11.251 1.197) 11.578 7.387 ( 1.087 2.208 0.835) 2.599 7.463 ( -0.275 1.605 -2.293) 2.812 8.906 ( -3.464 3.727 1.954) 5.450 9.349 ( -0.657 1.242 2.440) 2.815 9.949 ( 0.432 -5.027 -0.213) 5.050 10.098 ( -0.824 -1.235 -5.289) 5.494 10.748 ( 0.177 -1.361 -0.738) 1.558 10.986 ( 0.911 3.274 2.254) 4.078 11.643 ( -0.563 1.741 -0.478) 1.891 11.802 ( -2.361 -1.587 0.341) 2.866 ======================= Grid point 58 (33/90) ======================= q-point: ( 0.27 -0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.888 ( -0.997 0.961 -4.521) 4.728 2.346 ( 2.011 3.213 -2.218) 4.392 2.474 ( -3.800 0.404 1.094) 3.975 2.797 ( -3.322 2.247 3.800) 5.525 2.874 ( -6.354 4.037 1.439) 7.664 3.292 ( -2.404 -1.753 2.819) 4.099 3.449 ( -3.086 -1.338 -5.144) 6.146 3.712 ( 1.896 0.386 3.472) 3.975 5.212 ( 8.396 -4.593 -1.201) 9.646 6.772 ( 5.316 -6.785 -0.835) 8.660 6.893 ( 0.083 2.850 2.298) 3.662 7.453 ( -0.152 3.379 -1.100) 3.556 7.546 ( 1.043 4.010 -2.445) 4.811 8.915 ( -4.859 5.550 -0.301) 7.382 9.345 ( -0.768 0.014 1.482) 1.669 9.801 ( -0.999 -6.172 2.009) 6.567 10.078 ( -0.325 -0.601 -2.453) 2.547 10.718 ( 0.076 -1.524 0.280) 1.551 11.094 ( 1.305 4.287 -0.392) 4.499 11.639 ( -1.535 -0.735 -0.717) 1.847 11.729 ( -2.583 0.614 0.715) 2.750 ======================= Grid point 59 (34/90) ======================= q-point: (-0.73 -0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.914 ( -2.893 2.893 -5.713) 7.027 2.211 ( -1.364 1.364 -2.221) 2.942 2.565 ( -2.930 2.930 -3.154) 5.207 2.780 ( -3.388 3.388 11.113) 12.103 2.859 ( -5.054 5.054 -1.207) 7.249 3.254 ( 0.527 -0.527 2.325) 2.442 3.379 ( 0.125 -0.125 -5.999) 6.002 3.740 ( 1.996 -1.996 4.030) 4.920 5.262 ( 6.862 -6.862 -0.599) 9.722 6.750 ( 8.760 -8.760 -0.870) 12.419 6.932 ( -3.328 3.328 2.284) 5.232 7.494 ( -2.726 2.726 -1.580) 4.166 7.608 ( -1.483 1.483 -2.306) 3.117 8.925 ( -5.515 5.515 -2.117) 8.082 9.333 ( -0.057 0.057 0.839) 0.843 9.719 ( 1.724 -1.724 3.872) 4.575 10.064 ( 0.469 -0.469 -1.430) 1.576 10.701 ( 0.525 -0.525 0.735) 1.045 11.166 ( -1.882 1.882 -1.419) 3.016 11.594 ( 0.307 -0.307 0.119) 0.450 11.717 ( -2.010 2.010 0.034) 2.843 ======================= Grid point 65 (35/90) ======================= q-point: (-0.52 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.679 ( -0.000 -0.706 -6.439) 6.478 2.290 ( 0.000 2.199 0.097) 2.201 2.679 ( 0.000 -2.791 4.537) 5.327 2.896 ( 0.000 4.714 -0.937) 4.806 3.206 ( 0.000 -0.623 5.558) 5.593 3.257 ( 0.000 -1.835 1.161) 2.171 3.417 ( -0.000 -0.345 -10.965) 10.971 3.713 ( 0.000 -1.871 1.425) 2.352 4.996 ( 0.000 -1.441 1.914) 2.396 6.651 ( -0.000 -9.530 0.325) 9.536 6.956 ( 0.000 10.214 1.794) 10.371 7.414 ( -0.000 1.761 -1.052) 2.051 7.450 ( -0.000 2.884 -2.937) 4.116 9.023 ( -0.000 2.165 -1.328) 2.540 9.427 ( 0.000 -0.270 2.136) 2.153 9.833 ( -0.000 -7.555 2.049) 7.828 10.020 ( -0.000 3.299 -2.605) 4.204 10.719 ( 0.000 -0.469 0.323) 0.569 11.056 ( 0.000 2.503 -0.712) 2.602 11.655 ( -0.000 0.120 -0.962) 0.970 11.818 ( 0.000 -0.538 0.864) 1.018 ======================= Grid point 66 (36/90) ======================= q-point: (-0.52 -0.08 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.699 ( 3.265 -0.545 -9.698) 10.248 2.223 ( -3.569 -6.703 -11.522) 13.800 2.630 ( -2.477 1.899 4.644) 5.595 2.936 ( -1.681 1.637 -3.625) 4.318 3.047 ( -5.094 -4.562 -1.622) 7.028 3.273 ( 2.381 0.839 7.498) 7.911 3.434 ( 1.720 -2.064 -4.784) 5.487 3.675 ( 1.790 -2.810 0.172) 3.336 5.033 ( 3.866 -0.304 6.586) 7.643 6.493 ( 2.692 -7.539 1.427) 8.132 7.145 ( -3.584 9.222 2.457) 10.195 7.478 ( 0.766 3.355 -2.435) 4.215 7.547 ( 0.639 5.118 -4.612) 6.919 9.034 ( -2.964 2.083 -4.477) 5.759 9.388 ( -1.687 -1.585 0.648) 2.403 9.708 ( 3.321 -6.581 3.916) 8.347 10.068 ( -0.540 1.653 1.248) 2.141 10.715 ( 0.054 -0.055 0.933) 0.936 11.136 ( 0.235 4.730 -3.251) 5.744 11.628 ( -1.421 -1.584 -1.254) 2.470 11.797 ( -1.117 0.227 1.331) 1.752 ======================= Grid point 67 (37/90) ======================= q-point: (-0.52 -0.08 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.771 ( 0.700 -0.700 -13.138) 13.175 2.014 ( 3.505 -3.505 -13.248) 14.145 2.649 ( -2.532 2.532 0.888) 3.689 2.905 ( 1.127 -1.127 -6.820) 7.004 2.965 ( -1.252 1.252 0.679) 1.896 3.324 ( 4.017 -4.017 5.156) 7.672 3.408 ( -3.062 3.062 4.656) 6.359 3.670 ( 3.677 -3.677 -2.879) 5.944 5.080 ( 2.568 -2.568 8.077) 8.856 6.446 ( 4.778 -4.778 1.816) 6.997 7.193 ( -6.358 6.358 2.739) 9.399 7.531 ( -1.788 1.788 -3.389) 4.228 7.624 ( -2.655 2.655 -4.388) 5.776 9.016 ( -2.673 2.673 -5.761) 6.890 9.341 ( 0.419 -0.419 -0.935) 1.107 9.685 ( 4.842 -4.842 5.352) 8.691 10.076 ( -0.967 0.967 2.915) 3.220 10.715 ( -0.083 0.083 1.011) 1.018 11.209 ( -3.232 3.232 -4.716) 6.568 11.575 ( 0.607 -0.607 -0.378) 0.938 11.789 ( -1.004 1.004 0.943) 1.705 ======================= Grid point 71 (38/90) ======================= q-point: ( 0.48 -0.08 -0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.797 ( -7.327 10.325 -3.949) 13.262 1.925 ( -11.111 0.377 9.131) 14.386 2.610 ( 2.489 -6.469 -2.056) 7.230 2.782 ( 0.202 0.649 6.964) 6.997 2.903 ( 2.335 -4.977 2.541) 6.057 3.413 ( 2.907 -2.961 -3.205) 5.243 3.455 ( -0.047 2.162 0.230) 2.175 3.650 ( -3.915 1.861 4.562) 6.293 5.238 ( 0.342 3.744 -5.499) 6.661 6.595 ( -6.108 4.146 -1.348) 7.504 7.144 ( 6.066 -2.065 -3.988) 7.548 7.426 ( 0.448 0.419 2.523) 2.597 7.473 ( 2.981 -0.450 4.008) 5.015 8.866 ( 0.881 -3.685 4.782) 6.101 9.341 ( -1.609 -0.663 1.509) 2.303 9.907 ( -3.333 3.199 -6.954) 8.348 10.067 ( 4.266 -2.658 -1.357) 5.206 10.743 ( -0.076 0.330 -1.408) 1.448 11.054 ( 1.077 0.222 4.692) 4.819 11.596 ( -1.599 -0.253 0.187) 1.629 11.775 ( 1.820 -2.699 -0.561) 3.303 ======================= Grid point 74 (39/90) ======================= q-point: (-0.31 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.338 ( -0.000 -8.926 -12.920) 15.703 1.731 ( -0.000 -14.383 -19.393) 24.144 2.456 ( -0.000 -22.531 -24.055) 32.959 2.811 ( 0.000 2.902 4.856) 5.657 2.963 ( -0.000 1.275 -2.793) 3.070 3.195 ( 0.000 -5.171 5.693) 7.691 3.515 ( 0.000 4.342 4.683) 6.386 3.676 ( 0.000 -0.459 1.556) 1.623 5.247 ( 0.000 4.772 8.701) 9.924 6.465 ( 0.000 -0.313 5.204) 5.213 7.427 ( 0.000 9.147 0.579) 9.166 7.492 ( -0.000 4.008 -3.337) 5.215 7.548 ( -0.000 6.031 -5.054) 7.869 8.977 ( -0.000 0.575 -5.431) 5.461 9.323 ( -0.000 -3.829 -4.040) 5.566 9.603 ( 0.000 -10.066 8.762) 13.345 10.201 ( 0.000 2.979 4.904) 5.738 10.726 ( 0.000 -0.654 0.402) 0.767 11.149 ( -0.000 7.118 -7.563) 10.386 11.577 ( -0.000 -2.270 -1.300) 2.615 11.848 ( 0.000 -0.211 2.859) 2.866 ======================= Grid point 75 (40/90) ======================= q-point: (-0.31 -0.09 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.310 ( 3.913 -3.913 -22.503) 23.173 1.416 ( 6.854 -6.854 -23.256) 25.195 2.216 ( 17.511 -17.511 -26.830) 36.512 2.835 ( -3.174 3.174 5.082) 6.781 3.020 ( 0.072 -0.072 2.002) 2.005 3.101 ( 4.981 -4.981 2.806) 7.583 3.605 ( -2.077 2.077 3.653) 4.687 3.635 ( -0.720 0.720 2.884) 3.059 5.308 ( -2.227 2.227 9.787) 10.282 6.471 ( -0.835 0.835 6.182) 6.294 7.497 ( -4.969 4.969 2.266) 7.384 7.559 ( -2.861 2.861 -2.262) 4.635 7.655 ( -5.042 5.042 -7.450) 10.312 8.974 ( -1.581 1.581 -5.314) 5.766 9.242 ( 1.814 -1.814 -3.595) 4.416 9.504 ( 9.779 -9.779 5.925) 15.045 10.231 ( -1.307 1.307 5.867) 6.151 10.717 ( 0.500 -0.500 -0.325) 0.778 11.267 ( -6.467 6.467 -7.972) 12.133 11.530 ( 0.760 -0.760 -0.967) 1.445 11.837 ( 1.104 -1.104 3.279) 3.632 ======================= Grid point 78 (41/90) ======================= q-point: (-0.31 -0.09 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.883 ( 0.569 8.059 1.594) 8.235 2.137 ( 8.721 0.316 -1.666) 8.884 2.582 ( -1.759 -10.362 2.083) 10.714 2.721 ( -2.047 -2.056 -2.500) 3.830 2.918 ( 2.920 -5.253 -6.028) 8.512 3.345 ( -3.902 -1.879 5.215) 6.779 3.447 ( -0.158 -0.830 -2.288) 2.439 3.720 ( 2.429 1.400 -2.169) 3.545 5.227 ( -0.879 6.768 2.732) 7.351 6.737 ( 6.769 3.752 -0.742) 7.774 7.003 ( -7.326 1.883 2.006) 7.826 7.423 ( -0.442 -0.114 -1.745) 1.804 7.439 ( 0.744 1.292 0.565) 1.595 8.865 ( 0.848 -4.675 -2.222) 5.245 9.367 ( 0.815 -1.561 -1.241) 2.154 9.951 ( -1.456 0.383 0.893) 1.750 9.986 ( -0.952 -0.755 2.980) 3.218 10.739 ( -0.501 0.249 0.699) 0.895 11.050 ( 0.647 1.212 -1.765) 2.237 11.623 ( 0.898 -0.602 0.111) 1.087 11.745 ( -0.915 -3.346 -0.074) 3.470 ======================= Grid point 79 (42/90) ======================= q-point: ( 0.69 -0.09 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.972 ( -4.081 6.206 -8.008) 10.922 2.213 ( -5.720 -2.815 4.873) 8.025 2.384 ( 6.174 -3.370 2.747) 7.551 2.686 ( 6.060 -6.079 2.655) 8.984 2.860 ( 1.831 -4.976 -2.541) 5.880 3.291 ( -0.262 0.930 0.263) 1.002 3.372 ( -1.204 -3.157 -2.409) 4.149 3.770 ( 0.586 0.590 0.896) 1.223 5.344 ( -2.332 6.069 0.480) 6.520 6.881 ( -4.291 6.768 1.162) 8.098 6.963 ( -0.370 1.047 -3.140) 3.331 7.426 ( 1.777 -1.120 -0.881) 2.278 7.494 ( 2.120 -0.040 4.152) 4.662 8.800 ( 2.571 -4.527 1.013) 5.304 9.345 ( -0.036 -0.884 -0.310) 0.937 9.867 ( -2.387 -0.204 -5.623) 6.112 10.006 ( 1.109 -0.663 3.927) 4.134 10.728 ( -0.474 -0.020 -0.504) 0.692 11.103 ( 1.088 1.159 0.921) 1.837 11.613 ( -0.799 -0.379 -0.084) 0.888 11.679 ( 1.323 -2.765 -0.011) 3.065 ======================= Grid point 83 (43/90) ======================= q-point: (-0.10 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.651 ( -0.000 -0.000 -31.581) 31.581 0.651 ( -0.000 -0.000 -31.581) 31.581 0.863 ( -0.000 -0.000 -42.616) 42.616 3.023 ( 0.000 0.000 1.132) 1.132 3.023 ( 0.000 0.000 1.132) 1.132 3.037 ( 0.000 0.000 3.807) 3.807 3.711 ( 0.000 0.000 2.132) 2.132 3.711 ( 0.000 0.000 2.132) 2.132 5.551 ( 0.000 0.000 6.326) 6.326 6.610 ( 0.000 0.000 3.601) 3.601 7.638 ( 0.000 0.000 1.142) 1.142 7.638 ( 0.000 0.000 1.142) 1.142 7.833 ( -0.000 -0.000 -1.397) 1.397 8.945 ( -0.000 -0.000 -2.403) 2.403 9.114 ( -0.000 -0.000 -2.946) 2.946 9.114 ( -0.000 -0.000 -2.946) 2.946 10.360 ( 0.000 0.000 3.607) 3.607 10.685 ( -0.000 -0.000 -0.716) 0.716 11.493 ( -0.000 -0.000 -0.678) 0.678 11.493 ( -0.000 -0.000 -0.678) 0.678 11.752 ( 0.000 0.000 0.433) 0.433 ======================= Grid point 85 (44/90) ======================= q-point: (-0.10 -0.10 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.443 ( 10.444 10.444 -11.309) 18.602 1.714 ( 17.430 17.430 10.663) 26.858 2.479 ( 12.599 12.599 -13.363) 22.272 2.742 ( -5.393 -5.393 2.799) 8.124 2.952 ( -3.920 -3.920 -0.924) 5.620 3.292 ( 3.204 3.204 -5.353) 7.013 3.520 ( -3.863 -3.863 0.792) 5.520 3.594 ( -1.275 -1.275 0.237) 1.819 5.369 ( -0.876 -0.876 4.487) 4.655 6.574 ( 1.523 1.523 3.222) 3.876 7.336 ( -4.604 -4.604 3.110) 7.216 7.338 ( 1.395 1.395 -4.872) 5.256 7.466 ( -3.209 -3.209 -2.298) 5.086 8.796 ( -2.140 -2.140 -3.965) 4.987 9.271 ( 1.810 1.810 -1.516) 2.975 9.985 ( 3.521 3.521 7.809) 9.261 10.206 ( -4.197 -4.197 2.470) 6.428 10.760 ( 0.943 0.943 1.107) 1.733 10.939 ( 0.164 0.164 -7.423) 7.427 11.560 ( 1.166 1.166 -0.252) 1.669 11.842 ( -2.764 -2.764 1.192) 4.087 ======================= Grid point 86 (45/90) ======================= q-point: (-0.10 -0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.758 ( 4.439 4.439 -7.772) 9.991 2.301 ( 10.138 10.138 12.874) 19.269 2.494 ( -6.583 -6.583 1.183) 9.384 2.705 ( -7.502 -7.502 -2.836) 10.982 2.708 ( 0.502 0.502 -2.920) 3.005 3.333 ( -0.976 -0.976 -8.327) 8.441 3.388 ( -1.892 -1.892 0.992) 2.854 3.679 ( 4.259 4.259 -0.729) 6.067 5.387 ( 1.722 1.722 3.173) 4.000 6.699 ( 3.980 3.980 0.144) 5.630 7.212 ( -1.251 -1.251 4.257) 4.610 7.347 ( -2.233 -2.233 -3.345) 4.600 7.442 ( 2.922 2.922 -0.266) 4.141 8.725 ( -1.140 -1.140 -3.206) 3.589 9.319 ( 0.585 0.585 -0.740) 1.110 9.992 ( -5.716 -5.716 -0.063) 8.084 10.065 ( 0.734 0.734 4.037) 4.169 10.772 ( -0.499 -0.499 1.065) 1.278 11.000 ( 2.453 2.453 -2.570) 4.317 11.602 ( 0.818 0.818 0.054) 1.158 11.719 ( -2.928 -2.928 -0.008) 4.141 ======================= Grid point 87 (46/90) ======================= q-point: (-0.10 -0.10 0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.844 ( 0.863 0.863 -10.488) 10.559 2.175 ( -6.923 -6.923 -1.283) 9.874 2.501 ( -1.866 -1.866 0.018) 2.638 2.544 ( 2.656 2.656 5.881) 6.978 2.670 ( -1.536 -1.536 -3.454) 4.080 3.315 ( 0.216 0.216 -0.872) 0.924 3.360 ( 0.029 0.029 1.162) 1.163 3.806 ( 1.522 1.522 1.867) 2.850 5.469 ( 1.476 1.476 1.688) 2.684 6.841 ( 2.182 2.182 -2.989) 4.296 7.205 ( 0.324 0.324 4.484) 4.508 7.282 ( -0.822 -0.822 -3.496) 3.684 7.540 ( 1.420 1.420 2.423) 3.147 8.704 ( -0.070 -0.070 -0.620) 0.628 9.331 ( 0.109 0.109 -0.153) 0.217 9.791 ( -3.120 -3.120 -3.594) 5.691 10.074 ( -0.022 -0.022 3.013) 3.013 10.738 ( -0.697 -0.697 0.276) 1.023 11.099 ( 1.684 1.684 -0.566) 2.448 11.621 ( -1.476 -1.476 -0.246) 2.102 11.625 ( 0.283 0.283 0.245) 0.470 ======================= Grid point 92 (47/90) ======================= q-point: ( 0.11 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.111 ( 0.000 24.346 0.000) 24.346 1.309 ( 0.000 27.676 0.000) 27.676 1.669 ( 0.000 33.083 0.000) 33.083 2.897 ( -0.000 -6.585 -0.000) 6.585 2.939 ( -0.000 -4.350 -0.000) 4.350 3.333 ( 0.000 6.675 0.000) 6.675 3.632 ( -0.000 -3.340 -0.000) 3.340 3.666 ( -0.000 -2.563 -0.000) 2.563 5.397 ( -0.000 -4.176 -0.000) 4.176 6.599 ( -0.000 -1.124 -0.000) 1.124 7.194 ( 0.000 0.275 0.000) 0.275 7.447 ( -0.000 -8.482 -0.000) 8.482 7.565 ( -0.000 -3.194 -0.000) 3.194 8.852 ( -0.000 -0.886 -0.000) 0.886 9.211 ( 0.000 3.826 0.000) 3.826 10.007 ( 0.000 0.977 0.000) 0.977 10.328 ( -0.000 -3.596 -0.000) 3.596 10.746 ( 0.000 2.231 0.000) 2.231 10.793 ( 0.000 2.326 0.000) 2.326 11.552 ( 0.000 2.591 0.000) 2.591 11.935 ( -0.000 -3.072 -0.000) 3.072 ======================= Grid point 93 (48/90) ======================= q-point: ( 0.11 -0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.568 ( 0.566 18.640 0.000) 18.648 1.959 ( 11.980 18.416 0.000) 21.970 2.253 ( 8.772 7.009 0.000) 11.229 2.758 ( 0.695 -6.741 -0.000) 6.776 2.911 ( -2.928 6.146 0.000) 6.808 3.359 ( -6.024 0.281 -0.000) 6.031 3.570 ( -3.407 0.482 -0.000) 3.441 3.602 ( -0.763 -0.356 -0.000) 0.842 5.321 ( 2.753 -5.304 -0.000) 5.976 6.614 ( 1.107 2.217 0.000) 2.478 7.166 ( 2.258 -8.638 -0.000) 8.928 7.326 ( 0.860 0.520 0.000) 1.005 7.483 ( -2.419 -1.176 -0.000) 2.689 8.819 ( -3.568 1.627 -0.000) 3.921 9.282 ( 0.295 2.540 0.000) 2.557 10.035 ( 1.854 -1.644 -0.000) 2.478 10.217 ( -2.556 -4.053 -0.000) 4.792 10.778 ( 0.381 0.040 0.000) 0.383 10.869 ( 1.286 3.792 0.000) 4.004 11.600 ( -0.488 2.570 0.000) 2.616 11.848 ( -2.286 -2.882 -0.000) 3.679 ======================= Grid point 94 (49/90) ======================= q-point: ( 0.11 -0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.830 ( -3.370 8.091 0.000) 8.765 2.369 ( 5.882 1.109 0.000) 5.985 2.402 ( 4.157 -1.302 0.000) 4.356 2.700 ( 0.484 1.547 0.000) 1.620 2.881 ( -12.037 1.259 -0.000) 12.103 3.225 ( -2.920 0.379 -0.000) 2.945 3.506 ( -4.857 1.909 -0.000) 5.219 3.653 ( 3.225 1.767 0.000) 3.677 5.318 ( 6.031 -3.595 0.000) 7.021 6.725 ( 1.719 4.699 0.000) 5.003 7.023 ( 4.648 -10.084 -0.000) 11.104 7.403 ( 0.058 2.129 0.000) 2.129 7.481 ( 0.481 4.479 0.000) 4.505 8.794 ( -4.516 4.559 0.000) 6.417 9.320 ( 0.038 0.788 0.000) 0.789 9.932 ( -2.421 -7.485 -0.000) 7.866 10.125 ( -1.342 -0.550 -0.000) 1.451 10.759 ( 0.034 -2.044 -0.000) 2.044 10.997 ( 2.249 4.607 0.000) 5.127 11.636 ( -0.680 1.792 0.000) 1.917 11.734 ( -3.427 -1.975 -0.000) 3.956 ======================= Grid point 95 (50/90) ======================= q-point: ( 0.11 -0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.855 ( -4.966 5.948 0.000) 7.749 2.236 ( -8.007 -3.019 -0.000) 8.557 2.521 ( 0.404 4.392 0.000) 4.410 2.622 ( -3.247 -1.786 -0.000) 3.706 2.769 ( -6.249 4.582 -0.000) 7.749 3.252 ( 3.167 -0.146 0.000) 3.170 3.443 ( -3.907 1.374 -0.000) 4.141 3.748 ( 5.062 -2.191 0.000) 5.516 5.385 ( 6.270 -3.696 0.000) 7.279 6.835 ( 0.304 3.175 0.000) 3.189 6.950 ( 7.055 -9.040 -0.000) 11.467 7.438 ( -2.676 3.967 0.000) 4.785 7.588 ( 0.587 2.775 0.000) 2.836 8.818 ( -4.576 6.006 0.000) 7.550 9.326 ( 0.159 -0.070 0.000) 0.174 9.736 ( -2.282 -4.250 -0.000) 4.824 10.099 ( -0.005 -0.756 -0.000) 0.756 10.717 ( 0.226 -1.639 -0.000) 1.655 11.121 ( 0.656 3.372 0.000) 3.435 11.613 ( -1.223 -1.406 -0.000) 1.863 11.676 ( -1.924 1.796 0.000) 2.631 ======================= Grid point 101 (51/90) ======================= q-point: ( 0.32 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.854 ( -0.000 5.112 -13.505) 14.440 2.000 ( 0.000 11.689 8.108) 14.226 2.563 ( 0.000 4.418 17.692) 18.235 2.676 ( 0.000 -2.677 3.647) 4.524 3.158 ( 0.000 11.064 -3.028) 11.471 3.330 ( -0.000 -2.531 -4.298) 4.987 3.550 ( -0.000 -2.342 -2.200) 3.213 3.687 ( 0.000 2.472 1.000) 2.667 5.114 ( -0.000 -6.866 -2.596) 7.341 6.684 ( 0.000 7.289 -0.929) 7.348 6.929 ( -0.000 -11.997 1.859) 12.141 7.375 ( 0.000 2.504 0.984) 2.691 7.466 ( -0.000 0.687 -2.566) 2.657 8.944 ( 0.000 3.648 1.814) 4.074 9.357 ( 0.000 1.316 2.888) 3.173 9.941 ( -0.000 -3.893 -0.530) 3.929 10.107 ( -0.000 -2.001 -5.790) 6.126 10.746 ( -0.000 -1.281 -0.814) 1.518 10.976 ( 0.000 3.177 2.565) 4.084 11.649 ( 0.000 1.801 -0.466) 1.860 11.828 ( -0.000 -1.604 0.278) 1.628 ======================= Grid point 102 (52/90) ======================= q-point: ( 0.32 -0.12 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.901 ( -0.199 0.946 -11.170) 11.212 2.259 ( 3.988 9.139 1.489) 10.081 2.553 ( -2.855 -0.952 6.706) 7.350 2.783 ( 2.969 4.882 7.782) 9.654 3.075 ( -11.044 -0.923 -2.810) 11.433 3.326 ( 0.236 -3.248 -2.553) 4.138 3.514 ( -2.951 0.987 -2.154) 3.785 3.696 ( 0.130 -0.546 1.627) 1.721 5.048 ( 6.612 -5.955 -0.299) 8.903 6.682 ( 3.119 -10.214 -0.421) 10.688 6.904 ( -0.719 8.651 2.112) 8.934 7.443 ( 0.669 3.363 -0.948) 3.558 7.525 ( 0.875 4.115 -2.788) 5.046 9.002 ( -3.237 5.313 -0.202) 6.224 9.362 ( -0.761 0.062 2.221) 2.349 9.811 ( -0.001 -7.434 0.997) 7.500 10.084 ( -0.260 -0.802 -2.941) 3.059 10.717 ( 0.031 -1.383 0.080) 1.386 11.069 ( 0.922 4.773 -0.009) 4.861 11.668 ( -1.128 0.524 -1.261) 1.771 11.776 ( -1.817 -0.852 1.120) 2.298 ======================= Grid point 103 (53/90) ======================= q-point: (-0.68 -0.12 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.955 ( -0.934 5.833 -11.380) 12.822 2.304 ( -6.414 -4.454 -5.092) 9.322 2.572 ( 1.759 5.950 -0.809) 6.257 2.848 ( -2.763 2.518 8.985) 9.732 2.938 ( -2.964 1.369 1.594) 3.633 3.265 ( -0.525 -0.047 0.691) 0.869 3.403 ( -3.216 -3.272 -4.718) 6.581 3.701 ( 1.532 -1.078 4.819) 5.171 5.094 ( 8.874 -6.737 1.064) 11.193 6.586 ( 6.817 -8.932 -0.484) 11.247 7.012 ( -4.400 6.649 1.755) 8.164 7.531 ( -0.601 3.723 -1.939) 4.240 7.624 ( -0.236 3.503 -2.308) 4.202 9.031 ( -4.597 5.299 -2.895) 7.589 9.340 ( -0.646 -0.271 1.323) 1.497 9.690 ( 1.333 -4.631 2.880) 5.614 10.057 ( 0.183 -1.276 -0.458) 1.368 10.697 ( -0.069 -0.433 0.720) 0.843 11.188 ( -0.246 4.782 -1.696) 5.080 11.608 ( -1.718 -1.836 -0.322) 2.535 11.754 ( -1.415 1.420 0.360) 2.037 ======================= Grid point 110 (54/90) ======================= q-point: (-0.47 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.663 ( -0.000 -0.314 -11.562) 11.566 2.262 ( -0.000 -5.071 -10.562) 11.716 2.660 ( 0.000 1.029 5.552) 5.646 2.959 ( -0.000 0.437 -4.162) 4.185 3.127 ( 0.000 -4.937 3.977) 6.340 3.238 ( -0.000 -4.052 2.242) 4.631 3.381 ( -0.000 -0.825 -10.068) 10.102 3.664 ( 0.000 -2.256 2.893) 3.669 4.992 ( 0.000 1.009 7.827) 7.892 6.466 ( -0.000 -7.254 2.008) 7.526 7.188 ( 0.000 11.089 1.943) 11.258 7.464 ( -0.000 2.807 -1.721) 3.293 7.540 ( -0.000 5.845 -5.193) 7.819 9.067 ( -0.000 1.910 -4.527) 4.914 9.411 ( 0.000 -1.279 1.584) 2.036 9.666 ( -0.000 -8.258 2.475) 8.621 10.074 ( 0.000 1.819 1.580) 2.410 10.714 ( 0.000 0.046 0.806) 0.807 11.133 ( -0.000 5.015 -3.065) 5.878 11.646 ( -0.000 -1.157 -1.726) 2.078 11.808 ( 0.000 -0.419 1.756) 1.806 ======================= Grid point 111 (55/90) ======================= q-point: (-0.47 -0.13 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.719 ( 3.394 2.601 -18.139) 18.636 2.036 ( -4.245 -10.348 -16.489) 19.925 2.684 ( -1.159 2.676 3.376) 4.462 2.889 ( 0.460 -5.636 -11.219) 12.564 2.989 ( -1.336 -1.407 2.288) 3.000 3.196 ( 7.412 -7.771 1.749) 10.880 3.447 ( 0.125 3.408 2.282) 4.103 3.617 ( 0.639 -2.748 1.209) 3.069 5.041 ( 1.203 0.875 11.482) 11.578 6.381 ( 1.759 -3.355 3.650) 5.260 7.320 ( -5.626 7.624 2.063) 9.697 7.542 ( 0.805 2.568 -1.832) 3.255 7.668 ( -1.622 6.397 -5.685) 8.710 9.068 ( -2.313 1.256 -6.110) 6.653 9.347 ( -1.123 -2.161 -1.179) 2.706 9.575 ( 5.477 -6.366 3.410) 9.064 10.092 ( -0.557 0.743 4.576) 4.669 10.718 ( -0.135 0.313 0.476) 0.585 11.255 ( -1.135 6.600 -4.558) 8.101 11.586 ( -1.485 -2.292 -1.141) 2.960 11.800 ( -0.010 -0.103 1.655) 1.658 ======================= Grid point 116 (56/90) ======================= q-point: ( 0.53 -0.13 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.949 ( -4.010 4.010 10.108) 11.590 2.037 ( -9.668 9.668 -11.703) 17.997 2.479 ( 5.882 -5.882 -0.024) 8.319 2.767 ( 6.833 -6.833 3.105) 10.150 2.797 ( 0.232 -0.232 5.561) 5.570 3.358 ( 1.882 -1.882 -2.014) 3.338 3.437 ( 2.446 -2.446 0.000) 3.460 3.712 ( -2.835 2.835 3.074) 5.053 5.313 ( -3.202 3.202 -3.549) 5.753 6.704 ( -6.171 6.171 0.746) 8.760 7.107 ( 1.754 -1.754 -5.684) 6.201 7.427 ( 0.851 -0.851 3.434) 3.639 7.457 ( 0.435 -0.435 2.152) 2.238 8.800 ( 2.457 -2.457 3.826) 5.169 9.337 ( -0.176 0.176 0.825) 0.862 9.956 ( -1.641 1.641 -6.382) 6.791 10.001 ( 3.541 -3.541 0.915) 5.091 10.746 ( 0.090 -0.090 -1.339) 1.345 11.063 ( -0.650 0.650 3.316) 3.441 11.601 ( -0.650 0.650 -0.135) 0.930 11.719 ( 2.563 -2.563 -0.033) 3.625 ======================= Grid point 119 (57/90) ======================= q-point: (-0.26 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.226 ( -0.000 -0.989 -25.993) 26.012 1.426 ( -0.000 -13.913 -24.007) 27.747 1.979 ( -0.000 -21.476 -33.296) 39.622 2.879 ( 0.000 3.315 5.890) 6.758 2.985 ( 0.000 0.578 1.287) 1.411 3.069 ( 0.000 -5.996 3.943) 7.176 3.608 ( 0.000 3.753 4.043) 5.516 3.661 ( 0.000 -0.911 3.311) 3.434 5.332 ( 0.000 3.228 10.439) 10.927 6.483 ( 0.000 1.444 6.595) 6.751 7.565 ( 0.000 4.185 1.938) 4.612 7.573 ( 0.000 3.245 0.443) 3.276 7.723 ( -0.000 10.590 -8.129) 13.350 8.997 ( -0.000 1.256 -4.991) 5.146 9.240 ( -0.000 -3.807 -4.415) 5.829 9.362 ( -0.000 -12.544 3.537) 13.033 10.244 ( 0.000 1.265 6.187) 6.315 10.711 ( -0.000 -0.601 -0.728) 0.945 11.343 ( -0.000 11.090 -6.340) 12.774 11.532 ( -0.000 -1.776 -1.298) 2.199 11.815 ( 0.000 -3.417 3.303) 4.752 ======================= Grid point 123 (58/90) ======================= q-point: (-0.26 -0.14 0.59) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.012 ( 1.009 4.121 -8.644) 9.629 2.213 ( 6.881 6.824 10.093) 13.992 2.370 ( -4.971 -9.357 0.239) 10.598 2.639 ( -2.837 -6.097 -1.712) 6.939 2.818 ( 1.829 -4.176 -5.249) 6.952 3.321 ( -2.032 -0.054 2.379) 3.129 3.395 ( -1.256 -3.454 -1.225) 3.874 3.752 ( 1.219 1.252 -0.407) 1.794 5.358 ( 0.900 5.433 1.821) 5.800 6.831 ( 5.562 5.069 -2.874) 8.056 7.051 ( -4.229 2.566 4.614) 6.765 7.406 ( -0.227 -1.537 -3.723) 4.034 7.463 ( 0.862 0.900 2.073) 2.419 8.773 ( -0.042 -3.906 -1.667) 4.247 9.343 ( 0.264 -0.768 -0.504) 0.956 9.927 ( -3.358 -2.058 -3.530) 5.288 9.984 ( 1.100 0.176 5.444) 5.556 10.739 ( -0.539 -0.219 0.585) 0.825 11.081 ( 1.057 1.691 -1.258) 2.358 11.616 ( 0.594 -0.083 0.237) 0.645 11.677 ( -1.243 -3.059 -0.222) 3.310 ======================= Grid point 124 (59/90) ======================= q-point: ( 0.74 -0.14 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.092 ( -4.290 4.290 -13.343) 14.658 2.145 ( 1.669 -1.669 -0.486) 2.410 2.372 ( -0.901 0.901 8.070) 8.170 2.554 ( 5.968 -5.968 3.323) 9.071 2.775 ( 2.908 -2.908 -2.911) 5.038 3.309 ( -0.396 0.396 -0.642) 0.852 3.335 ( 0.215 -0.215 0.553) 0.631 3.773 ( 0.223 -0.223 1.693) 1.722 5.432 ( -2.309 2.309 0.790) 3.360 6.962 ( 0.008 -0.008 -5.836) 5.836 7.031 ( -5.418 5.418 4.838) 9.061 7.388 ( 2.148 -2.148 -2.850) 4.165 7.486 ( 0.527 -0.527 4.374) 4.437 8.727 ( 2.196 -2.196 0.417) 3.134 9.335 ( 0.205 -0.205 -0.067) 0.298 9.866 ( -0.326 0.326 -6.221) 6.238 9.994 ( 0.488 -0.488 4.927) 4.975 10.727 ( -0.039 0.039 -0.151) 0.161 11.120 ( -0.314 0.314 0.217) 0.493 11.611 ( -0.169 0.169 -0.392) 0.460 11.635 ( 1.331 -1.331 0.356) 1.916 ======================= Grid point 138 (60/90) ======================= q-point: ( 0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.564 ( 0.000 19.338 0.000) 19.338 1.820 ( 0.000 21.393 0.000) 21.393 2.154 ( 0.000 11.251 0.000) 11.251 2.746 ( -0.000 -7.257 -0.000) 7.257 2.939 ( 0.000 7.215 0.000) 7.215 3.432 ( 0.000 1.237 0.000) 1.237 3.609 ( 0.000 2.217 0.000) 2.217 3.610 ( -0.000 -2.921 -0.000) 2.921 5.288 ( -0.000 -6.267 -0.000) 6.267 6.602 ( 0.000 1.962 0.000) 1.962 7.140 ( -0.000 -8.154 -0.000) 8.154 7.319 ( -0.000 -0.946 -0.000) 0.946 7.509 ( -0.000 -1.943 -0.000) 1.943 8.860 ( 0.000 1.722 0.000) 1.722 9.281 ( 0.000 2.838 0.000) 2.838 10.012 ( -0.000 -1.010 -0.000) 1.010 10.244 ( -0.000 -4.188 -0.000) 4.188 10.774 ( 0.000 0.265 0.000) 0.265 10.856 ( 0.000 3.744 0.000) 3.744 11.606 ( 0.000 2.537 0.000) 2.537 11.873 ( -0.000 -2.752 -0.000) 2.752 ======================= Grid point 139 (61/90) ======================= q-point: ( 0.17 -0.17 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.887 ( -1.917 11.747 0.000) 11.903 2.237 ( 5.539 4.701 0.000) 7.265 2.276 ( 6.532 3.333 0.000) 7.333 2.659 ( 2.025 -1.234 0.000) 2.372 3.111 ( -8.288 7.974 0.000) 11.502 3.322 ( -5.335 -1.667 -0.000) 5.590 3.557 ( 0.255 -1.132 -0.000) 1.160 3.651 ( -2.573 2.783 0.000) 3.791 5.198 ( 4.953 -6.500 -0.000) 8.172 6.701 ( 0.662 6.199 0.000) 6.234 6.942 ( 3.038 -11.730 -0.000) 12.117 7.378 ( 1.297 3.376 0.000) 3.617 7.490 ( -0.559 1.893 0.000) 1.974 8.884 ( -3.606 4.622 0.000) 5.862 9.322 ( -0.234 1.319 0.000) 1.340 9.951 ( 0.206 -6.295 -0.000) 6.298 10.158 ( -1.446 -1.918 -0.000) 2.402 10.757 ( 0.073 -1.840 -0.000) 1.841 10.959 ( 1.300 4.853 0.000) 5.024 11.649 ( -0.567 2.180 0.000) 2.253 11.797 ( -2.413 -2.090 -0.000) 3.192 ======================= Grid point 140 (62/90) ======================= q-point: ( 0.17 -0.17 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.957 ( -4.790 6.004 0.000) 7.681 2.346 ( -1.590 -1.151 -0.000) 1.963 2.465 ( 4.765 5.976 0.000) 7.643 2.737 ( -4.186 -0.479 -0.000) 4.213 2.882 ( -6.929 1.221 -0.000) 7.036 3.248 ( -3.660 0.846 -0.000) 3.756 3.539 ( -4.537 1.320 -0.000) 4.725 3.647 ( 3.677 -2.660 0.000) 4.539 5.227 ( 8.683 -5.471 0.000) 10.263 6.783 ( 5.181 -6.765 -0.000) 8.521 6.868 ( 0.206 2.789 0.000) 2.796 7.466 ( -0.081 3.870 0.000) 3.871 7.572 ( 0.838 4.104 0.000) 4.188 8.917 ( -4.779 6.952 0.000) 8.436 9.328 ( -0.315 0.003 -0.000) 0.315 9.782 ( -1.696 -6.789 -0.000) 6.998 10.104 ( -0.516 -1.549 -0.000) 1.632 10.715 ( -0.009 -1.888 -0.000) 1.888 11.097 ( 1.468 5.099 0.000) 5.306 11.648 ( -2.003 -0.975 -0.000) 2.227 11.719 ( -2.199 0.864 -0.000) 2.363 ======================= Grid point 141 (63/90) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.009 ( -7.756 7.756 0.000) 10.968 2.231 ( -2.761 2.761 0.000) 3.904 2.601 ( -2.517 2.517 0.000) 3.559 2.621 ( -1.824 1.824 0.000) 2.579 2.871 ( -4.683 4.683 0.000) 6.623 3.228 ( 1.428 -1.428 -0.000) 2.020 3.482 ( -2.839 2.839 0.000) 4.015 3.664 ( 5.410 -5.410 -0.000) 7.651 5.271 ( 7.420 -7.420 -0.000) 10.493 6.759 ( 8.757 -8.757 -0.000) 12.384 6.909 ( -3.658 3.658 0.000) 5.174 7.513 ( -3.055 3.055 0.000) 4.320 7.631 ( -1.309 1.309 0.000) 1.851 8.948 ( -6.223 6.223 0.000) 8.801 9.322 ( 0.210 -0.210 -0.000) 0.296 9.679 ( 1.519 -1.519 -0.000) 2.148 10.080 ( 0.987 -0.987 -0.000) 1.396 10.693 ( 0.625 -0.625 -0.000) 0.884 11.180 ( -2.221 2.221 0.000) 3.140 11.593 ( 0.250 -0.250 -0.000) 0.353 11.716 ( -1.950 1.950 0.000) 2.758 ======================= Grid point 148 (64/90) ======================= q-point: ( 0.38 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.901 ( -0.000 1.459 -14.683) 14.755 2.216 ( 0.000 9.595 5.008) 10.823 2.586 ( 0.000 -0.978 8.120) 8.179 2.739 ( 0.000 6.247 9.974) 11.769 3.251 ( -0.000 -3.280 -4.424) 5.508 3.274 ( -0.000 -1.970 -4.739) 5.132 3.549 ( 0.000 2.462 0.266) 2.476 3.694 ( -0.000 -2.059 -1.355) 2.465 4.974 ( -0.000 -6.574 0.426) 6.588 6.649 ( -0.000 -11.111 -0.070) 11.111 6.913 ( 0.000 10.784 1.952) 10.959 7.436 ( 0.000 3.121 -0.847) 3.234 7.515 ( -0.000 4.059 -2.913) 4.996 9.037 ( 0.000 5.117 -0.129) 5.119 9.370 ( 0.000 0.038 2.455) 2.455 9.809 ( -0.000 -7.732 0.708) 7.764 10.087 ( -0.000 -0.863 -3.300) 3.411 10.716 ( -0.000 -1.297 -0.029) 1.298 11.059 ( 0.000 4.812 0.210) 4.816 11.681 ( -0.000 1.130 -1.415) 1.811 11.796 ( 0.000 -1.498 1.220) 1.932 ======================= Grid point 149 (65/90) ======================= q-point: (-0.62 -0.18 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.964 ( -0.111 5.282 -15.390) 16.271 2.391 ( -0.852 1.449 -4.387) 4.698 2.550 ( -0.663 2.284 3.656) 4.361 2.862 ( 1.088 2.424 8.309) 8.724 3.033 ( -6.219 -3.168 3.211) 7.682 3.251 ( 1.413 -2.854 -5.495) 6.351 3.501 ( -5.013 -2.969 -0.218) 5.831 3.670 ( 1.889 -1.342 -0.318) 2.338 4.925 ( 6.698 -5.856 3.869) 9.702 6.476 ( 3.699 -8.863 0.371) 9.611 7.104 ( -4.059 9.780 1.445) 10.687 7.517 ( 1.533 3.364 -1.412) 3.957 7.627 ( -0.150 5.755 -3.002) 6.493 9.110 ( -2.888 4.738 -2.788) 6.210 9.355 ( -0.641 -0.531 1.789) 1.973 9.661 ( 1.249 -6.749 1.301) 6.985 10.056 ( -0.061 -1.843 0.048) 1.845 10.700 ( -0.191 -0.108 0.483) 0.531 11.183 ( 0.553 6.191 -1.441) 6.381 11.655 ( -2.399 -1.771 -1.294) 3.250 11.771 ( -0.282 0.277 1.116) 1.184 ======================= Grid point 150 (66/90) ======================= q-point: (-0.62 -0.18 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.093 ( -4.936 4.936 -17.448) 18.792 2.233 ( 0.308 -0.308 -8.079) 8.091 2.649 ( -0.858 0.858 -0.756) 1.430 2.887 ( -1.294 1.294 9.530) 9.705 2.936 ( 0.754 -0.754 2.130) 2.382 3.312 ( 3.174 -3.174 -5.393) 7.016 3.318 ( -2.927 2.927 3.643) 5.514 3.677 ( 1.418 -1.418 2.444) 3.162 4.945 ( 7.285 -7.285 4.831) 11.380 6.427 ( 6.358 -6.358 0.328) 8.997 7.154 ( -6.937 6.937 1.169) 9.880 7.583 ( -0.907 0.907 -1.729) 2.153 7.695 ( -3.424 3.424 -2.440) 5.422 9.123 ( -3.590 3.590 -4.714) 6.929 9.340 ( -0.269 0.269 1.055) 1.122 9.606 ( 3.631 -3.631 2.544) 5.730 10.031 ( 1.110 -1.110 1.485) 2.161 10.698 ( -0.474 0.474 0.620) 0.913 11.279 ( -3.541 3.541 -2.300) 5.511 11.581 ( 0.298 -0.298 -0.252) 0.491 11.777 ( -0.631 0.631 0.365) 0.964 ======================= Grid point 157 (67/90) ======================= q-point: (-0.41 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.678 ( -0.000 1.863 -19.515) 19.604 2.097 ( -0.000 -10.246 -16.624) 19.528 2.699 ( 0.000 2.080 4.532) 4.986 2.885 ( -0.000 -8.576 -14.082) 16.488 3.020 ( -0.000 -5.268 0.581) 5.300 3.083 ( -0.000 -6.828 1.350) 6.960 3.435 ( 0.000 4.449 1.365) 4.654 3.620 ( 0.000 -2.128 3.860) 4.408 5.029 ( 0.000 2.187 12.636) 12.824 6.364 ( 0.000 -2.695 4.468) 5.218 7.393 ( 0.000 8.418 1.801) 8.609 7.521 ( 0.000 2.484 -0.897) 2.641 7.687 ( -0.000 8.036 -6.288) 10.204 9.096 ( -0.000 0.896 -6.191) 6.255 9.373 ( -0.000 -2.379 -0.005) 2.379 9.499 ( -0.000 -7.778 1.240) 7.876 10.098 ( 0.000 0.645 5.078) 5.119 10.719 ( 0.000 0.404 0.217) 0.459 11.264 ( 0.000 7.622 -4.163) 8.685 11.608 ( -0.000 -2.283 -1.775) 2.892 11.797 ( 0.000 -0.836 2.159) 2.315 ======================= Grid point 158 (68/90) ======================= q-point: (-0.41 -0.19 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.782 ( -0.389 0.389 -23.275) 23.281 1.854 ( 3.644 -3.644 -19.792) 20.452 2.732 ( -1.732 1.732 4.828) 5.414 2.737 ( 7.958 -7.958 -23.536) 26.089 2.965 ( 0.977 -0.977 3.602) 3.858 3.038 ( 6.051 -6.051 2.947) 9.051 3.517 ( -2.021 2.021 4.765) 5.556 3.573 ( 0.867 -0.867 2.759) 3.019 5.060 ( -0.808 0.808 14.496) 14.541 6.345 ( 0.574 -0.574 5.991) 6.046 7.456 ( -5.398 5.398 1.689) 7.819 7.573 ( -0.291 0.291 -0.163) 0.442 7.793 ( -5.022 5.022 -5.446) 8.950 9.093 ( -1.265 1.265 -6.312) 6.560 9.311 ( 0.916 -0.916 -3.030) 3.295 9.444 ( 6.139 -6.139 0.836) 8.722 10.102 ( -0.303 0.303 6.635) 6.649 10.725 ( -0.275 0.275 -0.402) 0.560 11.386 ( -5.027 5.027 -4.194) 8.255 11.551 ( 0.471 -0.471 -1.106) 1.292 11.786 ( 1.280 -1.280 1.863) 2.598 ======================= Grid point 166 (69/90) ======================= q-point: (-0.20 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.254 ( -0.000 -0.000 -28.113) 28.113 1.254 ( -0.000 -0.000 -28.113) 28.113 1.706 ( -0.000 -0.000 -41.070) 41.070 2.928 ( 0.000 0.000 6.710) 6.710 2.989 ( 0.000 0.000 2.339) 2.339 2.989 ( 0.000 0.000 2.339) 2.339 3.649 ( 0.000 0.000 3.924) 3.924 3.649 ( 0.000 0.000 3.924) 3.924 5.368 ( 0.000 0.000 11.730) 11.730 6.501 ( 0.000 0.000 7.003) 7.003 7.608 ( 0.000 0.000 1.678) 1.678 7.608 ( 0.000 0.000 1.678) 1.678 7.874 ( -0.000 -0.000 -2.561) 2.561 9.015 ( -0.000 -0.000 -4.539) 4.539 9.192 ( -0.000 -0.000 -4.608) 4.608 9.192 ( -0.000 -0.000 -4.608) 4.608 10.256 ( 0.000 0.000 6.549) 6.549 10.705 ( -0.000 -0.000 -1.223) 1.223 11.513 ( -0.000 -0.000 -1.243) 1.243 11.513 ( -0.000 -0.000 -1.243) 1.243 11.739 ( 0.000 0.000 0.845) 0.845 ======================= Grid point 170 (70/90) ======================= q-point: (-0.20 -0.20 0.64) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.078 ( 2.499 2.499 -9.777) 10.396 2.216 ( -5.467 -5.467 -4.001) 8.705 2.356 ( 5.036 5.036 12.034) 13.984 2.509 ( -4.087 -4.087 -1.143) 5.892 2.758 ( -1.324 -1.324 -3.857) 4.288 3.332 ( 0.066 0.066 1.479) 1.482 3.332 ( -1.765 -1.765 -0.433) 2.534 3.767 ( 0.347 0.347 1.324) 1.412 5.436 ( 1.917 1.917 1.153) 2.946 6.925 ( 3.461 3.461 -5.133) 7.092 7.090 ( 0.263 0.263 6.521) 6.532 7.372 ( -1.015 -1.015 -4.827) 5.036 7.476 ( 0.464 0.464 3.534) 3.595 8.717 ( -1.233 -1.233 -0.611) 1.848 9.334 ( -0.147 -0.147 -0.118) 0.239 9.886 ( -1.622 -1.622 -5.443) 5.907 9.987 ( 0.195 0.195 5.449) 5.456 10.732 ( -0.379 -0.379 0.293) 0.611 11.112 ( 1.110 1.110 -0.598) 1.680 11.619 ( 0.224 0.224 0.397) 0.508 11.628 ( -1.439 -1.439 -0.376) 2.070 ======================= Grid point 184 (71/90) ======================= q-point: ( 0.22 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.906 ( 0.000 13.835 0.000) 13.835 2.177 ( 0.000 12.766 0.000) 12.766 2.197 ( -0.000 -2.330 -0.000) 2.330 2.638 ( -0.000 -2.220 -0.000) 2.220 3.193 ( 0.000 13.204 0.000) 13.204 3.396 ( -0.000 -3.389 -0.000) 3.389 3.544 ( -0.000 -3.535 -0.000) 3.535 3.686 ( 0.000 3.446 0.000) 3.446 5.142 ( -0.000 -7.781 -0.000) 7.781 6.695 ( 0.000 7.165 0.000) 7.165 6.908 ( -0.000 -12.609 -0.000) 12.609 7.365 ( 0.000 3.724 0.000) 3.724 7.495 ( 0.000 0.826 0.000) 0.826 8.924 ( 0.000 4.446 0.000) 4.446 9.326 ( 0.000 1.543 0.000) 1.543 9.945 ( -0.000 -5.528 -0.000) 5.528 10.174 ( -0.000 -2.522 -0.000) 2.522 10.756 ( -0.000 -1.737 -0.000) 1.737 10.945 ( 0.000 4.862 0.000) 4.862 11.656 ( 0.000 2.253 0.000) 2.253 11.824 ( -0.000 -2.125 -0.000) 2.125 ======================= Grid point 185 (72/90) ======================= q-point: ( 0.22 -0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.055 ( -4.799 6.127 0.000) 7.782 2.294 ( 5.889 4.670 0.000) 7.516 2.379 ( 2.660 4.282 0.000) 5.041 2.707 ( 3.421 4.021 0.000) 5.280 3.116 ( -12.174 -4.966 -0.000) 13.148 3.351 ( -4.693 1.719 -0.000) 4.998 3.536 ( 3.463 -1.122 0.000) 3.640 3.676 ( -4.146 -0.151 -0.000) 4.149 5.053 ( 7.205 -7.584 -0.000) 10.461 6.688 ( 3.461 -11.014 -0.000) 11.545 6.881 ( -0.884 9.326 0.000) 9.368 7.454 ( 0.800 3.920 0.000) 4.001 7.556 ( 0.708 4.220 0.000) 4.279 9.002 ( -3.149 6.539 0.000) 7.258 9.338 ( -0.580 0.258 -0.000) 0.634 9.801 ( -0.254 -7.707 -0.000) 7.711 10.117 ( -0.620 -2.322 -0.000) 2.403 10.716 ( -0.083 -1.748 -0.000) 1.750 11.068 ( 1.146 5.727 0.000) 5.841 11.685 ( -1.348 0.976 -0.000) 1.664 11.761 ( -1.657 -1.261 -0.000) 2.082 ======================= Grid point 186 (73/90) ======================= q-point: (-0.78 -0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.124 ( -3.808 10.151 0.000) 10.842 2.338 ( -5.439 -0.376 -0.000) 5.452 2.588 ( 3.359 5.421 0.000) 6.377 2.708 ( -5.747 -1.032 -0.000) 5.838 2.920 ( -0.145 1.076 0.000) 1.086 3.250 ( -4.041 -0.050 -0.000) 4.041 3.546 ( 3.045 -6.275 -0.000) 6.974 3.571 ( -3.220 1.601 -0.000) 3.596 5.086 ( 10.045 -8.191 -0.000) 12.961 6.592 ( 7.133 -9.122 -0.000) 11.580 6.995 ( -4.584 7.049 0.000) 8.409 7.551 ( -0.420 3.926 0.000) 3.949 7.647 ( -0.542 3.312 0.000) 3.356 9.063 ( -4.735 6.741 0.000) 8.238 9.323 ( -0.354 -0.350 -0.000) 0.498 9.661 ( 0.557 -4.830 -0.000) 4.862 10.063 ( 0.550 -2.306 -0.000) 2.371 10.689 ( -0.167 -0.513 -0.000) 0.539 11.205 ( -0.180 5.271 0.000) 5.274 11.612 ( -2.132 -2.023 -0.000) 2.939 11.750 ( -1.132 1.567 0.000) 1.933 ======================= Grid point 195 (74/90) ======================= q-point: (-0.57 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.964 ( -0.000 4.821 -17.372) 18.029 2.387 ( 0.000 5.707 -1.690) 5.952 2.566 ( 0.000 -0.478 4.949) 4.972 2.843 ( 0.000 3.202 10.433) 10.913 3.124 ( -0.000 -7.537 1.824) 7.755 3.226 ( -0.000 -2.316 -7.449) 7.800 3.567 ( 0.000 -3.144 6.610) 7.320 3.634 ( -0.000 -1.596 -10.297) 10.420 4.850 ( 0.000 -5.163 5.680) 7.676 6.438 ( -0.000 -8.801 0.873) 8.845 7.153 ( 0.000 11.543 1.310) 11.617 7.495 ( 0.000 2.448 -1.117) 2.691 7.629 ( 0.000 6.787 -3.295) 7.545 9.142 ( 0.000 4.630 -2.518) 5.271 9.362 ( 0.000 -0.706 1.944) 2.068 9.647 ( -0.000 -7.630 0.510) 7.647 10.057 ( -0.000 -2.004 0.145) 2.009 10.702 ( 0.000 0.057 0.355) 0.359 11.175 ( 0.000 6.452 -1.280) 6.578 11.685 ( -0.000 -0.991 -2.160) 2.377 11.771 ( 0.000 -0.694 1.915) 2.036 ======================= Grid point 196 (75/90) ======================= q-point: (-0.57 -0.23 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.096 ( 1.740 6.590 -17.998) 19.246 2.322 ( -5.274 -5.902 -11.429) 13.903 2.628 ( 1.743 3.081 2.091) 4.111 2.883 ( 1.299 -0.108 7.799) 7.907 2.951 ( -1.996 -4.105 4.483) 6.397 3.220 ( 3.365 -0.953 -4.928) 6.043 3.425 ( -4.723 -2.564 1.916) 5.706 3.636 ( 2.491 -2.376 -3.621) 4.997 4.817 ( 4.599 -4.330 9.678) 11.558 6.327 ( 3.226 -5.521 1.684) 6.612 7.290 ( -5.947 8.038 0.905) 10.040 7.568 ( 2.002 1.399 -0.791) 2.568 7.757 ( -2.310 6.447 -2.991) 7.473 9.184 ( -2.403 2.380 -5.096) 6.116 9.348 ( -0.324 -0.064 0.877) 0.937 9.537 ( 2.840 -5.244 0.948) 6.039 10.015 ( 0.465 -1.999 2.830) 3.496 10.710 ( -0.554 0.952 0.260) 1.132 11.321 ( -0.596 6.915 -2.045) 7.236 11.607 ( -2.428 -2.553 -0.858) 3.626 11.776 ( 0.673 -0.118 0.763) 1.024 ======================= Grid point 204 (76/90) ======================= q-point: (-0.36 -0.24 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.732 ( -0.000 2.882 -23.506) 23.682 1.879 ( -0.000 -9.496 -20.627) 22.708 2.631 ( -0.000 -10.725 -30.165) 32.015 2.756 ( 0.000 1.428 5.460) 5.643 2.949 ( 0.000 -2.053 2.691) 3.385 2.977 ( 0.000 -4.109 5.006) 6.476 3.523 ( 0.000 3.464 3.946) 5.251 3.579 ( 0.000 -1.638 4.494) 4.783 5.069 ( 0.000 1.482 15.463) 15.534 6.341 ( 0.000 -0.036 7.010) 7.010 7.528 ( 0.000 4.552 1.555) 4.810 7.561 ( 0.000 1.377 0.677) 1.535 7.849 ( -0.000 6.883 -4.711) 8.340 9.111 ( -0.000 0.732 -6.222) 6.265 9.318 ( -0.000 -2.613 -2.674) 3.739 9.354 ( -0.000 -5.855 -2.089) 6.216 10.105 ( 0.000 0.167 7.293) 7.295 10.728 ( -0.000 0.326 -0.824) 0.886 11.433 ( 0.000 8.045 -3.130) 8.632 11.562 ( -0.000 -1.910 -1.554) 2.462 11.764 ( 0.000 -2.475 1.886) 3.112 ======================= Grid point 231 (77/90) ======================= q-point: ( 0.28 -0.28 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.145 ( 0.000 9.761 0.000) 9.761 2.185 ( 0.000 2.461 0.000) 2.461 2.349 ( 0.000 4.916 0.000) 4.916 2.667 ( 0.000 3.967 0.000) 3.967 3.270 ( -0.000 -6.261 -0.000) 6.261 3.417 ( 0.000 4.685 0.000) 4.685 3.467 ( -0.000 -3.701 -0.000) 3.701 3.725 ( 0.000 0.790 0.000) 0.790 4.971 ( -0.000 -8.698 -0.000) 8.698 6.651 ( -0.000 -11.907 -0.000) 11.907 6.892 ( 0.000 11.418 0.000) 11.418 7.444 ( 0.000 3.652 0.000) 3.652 7.547 ( 0.000 4.194 0.000) 4.194 9.036 ( 0.000 6.160 0.000) 6.160 9.345 ( 0.000 0.408 0.000) 0.408 9.801 ( -0.000 -7.824 -0.000) 7.824 10.124 ( -0.000 -2.642 -0.000) 2.642 10.717 ( -0.000 -1.662 -0.000) 1.662 11.056 ( 0.000 5.833 0.000) 5.833 11.699 ( 0.000 1.964 0.000) 1.964 11.780 ( -0.000 -2.285 -0.000) 2.285 ======================= Grid point 232 (78/90) ======================= q-point: (-0.72 -0.28 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.206 ( -4.519 8.497 0.000) 9.624 2.385 ( 0.918 3.166 0.000) 3.297 2.487 ( 5.226 6.352 0.000) 8.226 2.764 ( 1.306 0.946 0.000) 1.613 2.994 ( -7.745 -6.218 -0.000) 9.932 3.343 ( -3.778 -1.482 -0.000) 4.058 3.470 ( 3.163 -5.603 -0.000) 6.434 3.680 ( -5.256 0.857 -0.000) 5.325 4.885 ( 8.393 -8.622 -0.000) 12.032 6.473 ( 4.158 -9.281 -0.000) 10.170 7.090 ( -4.166 10.163 0.000) 10.984 7.532 ( 1.822 3.236 0.000) 3.714 7.658 ( -0.459 5.747 0.000) 5.765 9.139 ( -2.522 6.288 0.000) 6.775 9.336 ( -0.775 -0.330 -0.000) 0.842 9.648 ( 0.674 -6.826 -0.000) 6.859 10.058 ( 0.025 -3.367 -0.000) 3.367 10.695 ( -0.317 -0.154 -0.000) 0.353 11.197 ( 0.706 6.701 0.000) 6.738 11.671 ( -3.194 -2.186 -0.000) 3.871 11.758 ( 0.431 0.697 0.000) 0.819 ======================= Grid point 234 (79/90) ======================= q-point: ( 0.28 0.72 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.318 ( -1.359 1.359 0.000) 1.923 2.347 ( -7.555 7.555 0.000) 10.684 2.663 ( -0.173 0.173 0.000) 0.245 2.701 ( -1.267 1.267 0.000) 1.792 2.905 ( 2.143 -2.143 -0.000) 3.031 3.279 ( -3.034 3.034 0.000) 4.291 3.411 ( 5.660 -5.660 -0.000) 8.004 3.621 ( -3.061 3.061 0.000) 4.329 4.896 ( 9.830 -9.830 -0.000) 13.901 6.425 ( 6.956 -6.956 -0.000) 9.837 7.143 ( -7.130 7.130 0.000) 10.083 7.600 ( -0.433 0.433 0.000) 0.613 7.719 ( -3.725 3.725 0.000) 5.268 9.181 ( -4.484 4.484 0.000) 6.342 9.319 ( -0.107 0.107 0.000) 0.151 9.581 ( 3.061 -3.061 -0.000) 4.330 10.016 ( 2.013 -2.013 -0.000) 2.847 10.692 ( -0.626 0.626 0.000) 0.885 11.302 ( -3.599 3.599 0.000) 5.089 11.584 ( 0.169 -0.169 -0.000) 0.239 11.773 ( -0.537 0.537 0.000) 0.760 ======================= Grid point 243 (80/90) ======================= q-point: (-0.51 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.075 ( -0.000 5.027 -19.039) 19.692 2.380 ( -0.000 -5.542 -10.785) 12.126 2.607 ( 0.000 3.234 4.484) 5.529 2.866 ( 0.000 -0.704 8.938) 8.966 2.979 ( -0.000 -5.987 3.296) 6.834 3.186 ( -0.000 -1.489 -6.477) 6.646 3.481 ( 0.000 -2.917 2.944) 4.144 3.599 ( -0.000 -2.798 -8.533) 8.980 4.768 ( 0.000 -2.772 12.126) 12.439 6.294 ( -0.000 -5.112 2.418) 5.655 7.366 ( 0.000 8.755 0.797) 8.791 7.533 ( 0.000 1.260 -0.355) 1.309 7.782 ( 0.000 7.579 -3.160) 8.212 9.213 ( -0.000 2.086 -4.970) 5.390 9.350 ( 0.000 -0.239 1.068) 1.095 9.504 ( -0.000 -6.027 -0.224) 6.031 10.010 ( 0.000 -2.349 3.270) 4.026 10.717 ( 0.000 1.167 0.068) 1.169 11.323 ( 0.000 7.653 -1.811) 7.864 11.643 ( -0.000 -2.701 -1.500) 3.089 11.762 ( 0.000 -0.567 1.293) 1.412 ======================= Grid point 244 (81/90) ======================= q-point: (-0.51 -0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.193 ( 1.325 -1.325 -13.329) 13.460 2.211 ( 0.217 -0.217 -18.638) 18.640 2.652 ( 0.231 -0.231 2.802) 2.821 2.875 ( 1.720 -1.720 5.078) 5.631 2.879 ( 1.448 -1.448 6.687) 6.993 3.190 ( 1.346 -1.346 -12.497) 12.641 3.431 ( -2.215 2.215 3.296) 4.548 3.573 ( 3.329 -3.329 -4.601) 6.583 4.751 ( 1.997 -1.997 14.966) 15.231 6.246 ( 2.438 -2.438 3.503) 4.916 7.431 ( -5.526 5.526 0.779) 7.854 7.574 ( 0.788 -0.788 0.042) 1.116 7.873 ( -4.298 4.298 -2.608) 6.614 9.218 ( -1.234 1.234 -5.753) 6.012 9.351 ( -0.246 0.246 -0.667) 0.752 9.445 ( 3.657 -3.657 -0.424) 5.189 9.981 ( 1.160 -1.160 4.901) 5.168 10.732 ( -0.918 0.918 -0.276) 1.328 11.445 ( -4.191 4.191 -1.871) 6.215 11.571 ( 0.189 -0.189 -0.774) 0.819 11.760 ( 1.378 -1.378 0.749) 2.087 ======================= Grid point 252 (82/90) ======================= q-point: (-0.30 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.769 ( -0.000 -0.000 -22.819) 22.819 1.769 ( -0.000 -0.000 -22.819) 22.819 2.502 ( -0.000 -0.000 -37.801) 37.801 2.781 ( 0.000 0.000 7.499) 7.499 2.927 ( 0.000 0.000 3.915) 3.915 2.927 ( 0.000 0.000 3.915) 3.915 3.561 ( 0.000 0.000 4.554) 4.554 3.561 ( 0.000 0.000 4.554) 4.554 5.085 ( 0.000 0.000 16.407) 16.407 6.344 ( 0.000 0.000 8.101) 8.101 7.576 ( 0.000 0.000 1.468) 1.468 7.576 ( 0.000 0.000 1.468) 1.468 7.929 ( -0.000 -0.000 -2.742) 2.742 9.123 ( -0.000 -0.000 -5.936) 5.936 9.286 ( -0.000 -0.000 -4.382) 4.382 9.286 ( -0.000 -0.000 -4.382) 4.382 10.107 ( 0.000 0.000 8.022) 8.022 10.731 ( -0.000 -0.000 -1.319) 1.319 11.541 ( -0.000 -0.000 -1.458) 1.458 11.541 ( -0.000 -0.000 -1.458) 1.458 11.719 ( 0.000 0.000 1.038) 1.038 ======================= Grid point 279 (83/90) ======================= q-point: (-0.67 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.303 ( 0.000 8.058 0.000) 8.058 2.318 ( 0.000 6.372 0.000) 6.372 2.430 ( 0.000 4.048 0.000) 4.048 2.739 ( 0.000 2.168 0.000) 2.168 3.101 ( -0.000 -9.423 -0.000) 9.423 3.403 ( -0.000 -2.121 -0.000) 2.121 3.409 ( -0.000 -4.857 -0.000) 4.857 3.744 ( 0.000 0.873 0.000) 0.873 4.789 ( -0.000 -8.755 -0.000) 8.755 6.429 ( -0.000 -9.334 -0.000) 9.334 7.140 ( 0.000 11.905 0.000) 11.905 7.506 ( 0.000 2.222 0.000) 2.222 7.663 ( 0.000 6.816 0.000) 6.816 9.165 ( 0.000 5.971 0.000) 5.971 9.346 ( -0.000 -0.231 -0.000) 0.231 9.639 ( -0.000 -7.557 -0.000) 7.557 10.058 ( -0.000 -3.740 -0.000) 3.740 10.699 ( 0.000 0.027 0.000) 0.027 11.188 ( 0.000 6.975 0.000) 6.975 11.726 ( -0.000 -2.969 -0.000) 2.969 11.734 ( 0.000 1.298 0.000) 1.298 ======================= Grid point 281 (84/90) ======================= q-point: (-0.67 -0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.337 ( -1.915 2.132 0.000) 2.865 2.447 ( -0.810 3.639 0.000) 3.728 2.605 ( 4.309 3.782 0.000) 5.733 2.752 ( -1.486 -1.327 -0.000) 1.992 2.878 ( -1.286 -4.573 -0.000) 4.750 3.310 ( 1.338 -2.475 -0.000) 2.814 3.369 ( -1.805 -1.375 -0.000) 2.269 3.693 ( -3.633 0.086 -0.000) 3.634 4.707 ( 7.567 -8.229 -0.000) 11.179 6.311 ( 3.913 -6.403 -0.000) 7.504 7.282 ( -6.031 8.191 0.000) 10.172 7.576 ( 2.394 0.969 0.000) 2.583 7.787 ( -2.479 6.317 0.000) 6.786 9.247 ( -2.043 3.961 0.000) 4.456 9.330 ( -0.867 -0.087 -0.000) 0.872 9.527 ( 2.178 -4.751 -0.000) 5.226 9.985 ( 0.932 -3.389 -0.000) 3.514 10.708 ( -0.731 1.184 0.000) 1.392 11.341 ( -0.383 7.001 0.000) 7.012 11.616 ( -2.874 -2.728 -0.000) 3.962 11.768 ( 0.990 0.004 0.000) 0.990 ======================= Grid point 292 (85/90) ======================= q-point: (-0.46 -0.34 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.146 ( -0.000 1.698 -17.010) 17.094 2.237 ( -0.000 -6.709 -14.344) 15.835 2.646 ( 0.000 0.579 4.103) 4.144 2.842 ( 0.000 -1.066 6.791) 6.874 2.876 ( 0.000 -3.978 4.517) 6.019 3.178 ( -0.000 0.934 -18.396) 18.420 3.467 ( 0.000 0.816 2.749) 2.868 3.526 ( -0.000 -3.669 -3.390) 4.996 4.731 ( 0.000 -0.956 16.996) 17.023 6.222 ( 0.000 -2.048 4.419) 4.870 7.505 ( 0.000 4.571 0.724) 4.628 7.549 ( 0.000 0.378 0.478) 0.609 7.919 ( 0.000 5.163 -2.314) 5.658 9.235 ( -0.000 0.447 -5.573) 5.591 9.354 ( -0.000 0.367 -1.240) 1.293 9.402 ( -0.000 -3.818 -1.608) 4.143 9.969 ( 0.000 -1.498 5.666) 5.861 10.742 ( 0.000 1.074 -0.554) 1.208 11.478 ( 0.000 6.847 -1.424) 6.994 11.590 ( -0.000 -2.101 -1.103) 2.374 11.737 ( -0.000 -1.992 0.885) 2.179 ======================= Grid point 328 (86/90) ======================= q-point: (-0.61 -0.39 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.372 ( -0.000 -0.228 -0.000) 0.228 2.443 ( 0.000 3.039 0.000) 3.039 2.542 ( 0.000 5.417 0.000) 5.417 2.752 ( -0.000 -0.546 -0.000) 0.546 2.918 ( -0.000 -7.169 -0.000) 7.169 3.294 ( -0.000 -3.846 -0.000) 3.846 3.389 ( 0.000 0.782 0.000) 0.782 3.739 ( -0.000 -1.700 -0.000) 1.700 4.622 ( -0.000 -7.073 -0.000) 7.073 6.269 ( -0.000 -6.112 -0.000) 6.112 7.359 ( 0.000 8.906 0.000) 8.906 7.536 ( 0.000 0.792 0.000) 0.792 7.814 ( 0.000 7.283 0.000) 7.283 9.268 ( 0.000 3.590 0.000) 3.590 9.343 ( 0.000 0.244 0.000) 0.244 9.501 ( -0.000 -5.626 -0.000) 5.626 9.976 ( -0.000 -3.943 -0.000) 3.943 10.716 ( 0.000 1.439 0.000) 1.439 11.341 ( 0.000 7.662 0.000) 7.662 11.660 ( -0.000 -3.209 -0.000) 3.209 11.748 ( -0.000 -0.076 -0.000) 0.076 ======================= Grid point 330 (87/90) ======================= q-point: ( 0.39 0.61 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.343 ( 0.009 -0.009 -0.000) 0.012 2.452 ( 3.064 -3.064 -0.000) 4.333 2.626 ( 1.356 -1.356 -0.000) 1.918 2.757 ( -1.139 1.139 0.000) 1.610 2.804 ( 2.176 -2.176 -0.000) 3.077 3.293 ( -1.536 1.536 0.000) 2.172 3.397 ( -2.289 2.289 0.000) 3.237 3.682 ( 1.001 -1.001 -0.000) 1.416 4.564 ( 5.197 -5.197 -0.000) 7.349 6.210 ( 3.307 -3.307 -0.000) 4.677 7.424 ( -5.529 5.529 0.000) 7.819 7.573 ( 1.130 -1.130 -0.000) 1.599 7.899 ( -4.076 4.076 0.000) 5.765 9.296 ( -0.858 0.858 0.000) 1.213 9.343 ( -1.367 1.367 0.000) 1.933 9.450 ( 2.841 -2.841 -0.000) 4.018 9.927 ( 2.038 -2.038 -0.000) 2.882 10.735 ( -1.173 1.173 0.000) 1.658 11.464 ( -3.942 3.942 0.000) 5.575 11.579 ( 0.070 -0.070 -0.000) 0.098 11.753 ( 1.435 -1.435 -0.000) 2.030 ======================= Grid point 342 (88/90) ======================= q-point: (-0.40 -0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.159 ( -0.000 -0.000 -15.488) 15.488 2.159 ( -0.000 -0.000 -15.488) 15.488 2.649 ( 0.000 0.000 5.099) 5.099 2.831 ( 0.000 0.000 5.449) 5.449 2.831 ( 0.000 0.000 5.449) 5.449 3.198 ( -0.000 -0.000 -30.108) 30.108 3.480 ( 0.000 0.000 3.116) 3.116 3.480 ( 0.000 0.000 3.116) 3.116 4.722 ( 0.000 0.000 18.663) 18.663 6.202 ( 0.000 0.000 5.398) 5.398 7.552 ( 0.000 0.000 0.800) 0.800 7.552 ( 0.000 0.000 0.800) 0.800 7.976 ( -0.000 -0.000 -1.729) 1.729 9.241 ( -0.000 -0.000 -5.283) 5.283 9.358 ( -0.000 -0.000 -2.578) 2.578 9.358 ( -0.000 -0.000 -2.578) 2.578 9.953 ( 0.000 0.000 6.609) 6.609 10.754 ( -0.000 -0.000 -0.874) 0.874 11.567 ( -0.000 -0.000 -1.028) 1.028 11.567 ( -0.000 -0.000 -1.028) 1.028 11.700 ( 0.000 0.000 0.747) 0.747 ======================= Grid point 380 (89/90) ======================= q-point: (-0.56 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.351 ( -0.000 -1.170 -0.000) 1.170 2.401 ( -0.000 -4.875 -0.000) 4.875 2.601 ( 0.000 0.277 0.000) 0.277 2.746 ( 0.000 0.370 0.000) 0.370 2.806 ( -0.000 -4.397 -0.000) 4.397 3.324 ( 0.000 6.297 0.000) 6.297 3.423 ( 0.000 1.963 0.000) 1.963 3.668 ( -0.000 -5.133 -0.000) 5.133 4.508 ( -0.000 -3.777 -0.000) 3.777 6.176 ( -0.000 -2.981 -0.000) 2.981 7.498 ( 0.000 4.506 0.000) 4.506 7.544 ( 0.000 0.089 0.000) 0.089 7.943 ( 0.000 4.728 0.000) 4.728 9.302 ( 0.000 0.235 0.000) 0.235 9.367 ( 0.000 1.549 0.000) 1.549 9.413 ( -0.000 -2.806 -0.000) 2.806 9.906 ( -0.000 -2.612 -0.000) 2.612 10.748 ( 0.000 1.366 0.000) 1.366 11.492 ( 0.000 6.570 0.000) 6.570 11.602 ( -0.000 -2.205 -0.000) 2.205 11.728 ( -0.000 -1.863 -0.000) 1.863 ======================= Grid point 431 (90/90) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.338 ( -0.000 -0.000 -0.000) 0.000 2.338 ( -0.000 -0.000 -0.000) 0.000 2.595 ( -0.000 -0.000 -0.000) 0.000 2.753 ( -0.000 -0.000 -0.000) 0.000 2.753 ( -0.000 -0.000 -0.000) 0.000 3.447 ( -0.000 -0.000 -0.000) 0.000 3.447 ( -0.000 -0.000 -0.000) 0.000 3.568 ( -0.000 -0.000 -0.000) 0.000 4.469 ( -0.000 -0.000 -0.000) 0.000 6.145 ( -0.000 -0.000 -0.000) 0.000 7.544 ( -0.000 -0.000 -0.000) 0.000 7.544 ( -0.000 -0.000 -0.000) 0.000 7.994 ( -0.000 -0.000 -0.000) 0.000 9.302 ( -0.000 -0.000 -0.000) 0.000 9.384 ( -0.000 -0.000 -0.000) 0.000 9.384 ( -0.000 -0.000 -0.000) 0.000 9.878 ( -0.000 -0.000 -0.000) 0.000 10.763 ( -0.000 -0.000 -0.000) 0.000 11.578 ( -0.000 -0.000 -0.000) 0.000 11.578 ( -0.000 -0.000 -0.000) 0.000 11.692 ( -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 3/17010 10.0 720.229 720.229 511.731 0.000 0.000 0.000 3/17010 20.0 316.590 316.590 316.325 0.000 0.000 0.000 3/17010 30.0 155.832 155.832 171.719 0.000 0.000 0.000 3/17010 40.0 102.872 102.872 124.046 0.000 0.000 0.000 3/17010 50.0 77.686 77.686 100.094 0.000 0.000 0.000 3/17010 60.0 62.274 62.274 83.833 0.000 0.000 0.000 3/17010 70.0 51.485 51.485 71.265 0.000 0.000 0.000 3/17010 80.0 43.454 43.454 61.212 0.000 0.000 0.000 3/17010 90.0 37.301 37.301 53.137 0.000 0.000 0.000 3/17010 100.0 32.498 32.498 46.644 0.000 0.000 0.000 3/17010 110.0 28.690 28.690 41.398 0.000 0.000 0.000 3/17010 120.0 25.627 25.627 37.122 0.000 0.000 0.000 3/17010 130.0 23.127 23.127 33.602 0.000 0.000 0.000 3/17010 140.0 21.057 21.057 30.670 0.000 0.000 0.000 3/17010 150.0 19.323 19.323 28.201 0.000 0.000 0.000 3/17010 160.0 17.852 17.852 26.099 0.000 0.000 0.000 3/17010 170.0 16.590 16.590 24.292 0.000 0.000 0.000 3/17010 180.0 15.498 15.498 22.722 0.000 0.000 0.000 3/17010 190.0 14.543 14.543 21.348 0.000 0.000 0.000 3/17010 200.0 13.702 13.702 20.136 0.000 0.000 0.000 3/17010 210.0 12.956 12.956 19.058 0.000 0.000 0.000 3/17010 220.0 12.290 12.290 18.094 0.000 0.000 0.000 3/17010 230.0 11.691 11.691 17.227 0.000 0.000 0.000 3/17010 240.0 11.149 11.149 16.442 0.000 0.000 0.000 3/17010 250.0 10.658 10.658 15.729 0.000 0.000 0.000 3/17010 260.0 10.209 10.209 15.077 0.000 0.000 0.000 3/17010 270.0 9.798 9.798 14.479 0.000 0.000 0.000 3/17010 280.0 9.420 9.420 13.929 0.000 0.000 0.000 3/17010 290.0 9.071 9.071 13.421 0.000 0.000 0.000 3/17010 300.0 8.748 8.748 12.950 0.000 0.000 0.000 3/17010 310.0 8.448 8.448 12.513 0.000 0.000 0.000 3/17010 320.0 8.169 8.169 12.105 0.000 0.000 0.000 3/17010 330.0 7.908 7.908 11.724 0.000 0.000 0.000 3/17010 340.0 7.664 7.664 11.367 0.000 0.000 0.000 3/17010 350.0 7.435 7.435 11.032 0.000 0.000 0.000 3/17010 360.0 7.219 7.219 10.716 0.000 0.000 0.000 3/17010 370.0 7.017 7.017 10.419 0.000 0.000 0.000 3/17010 380.0 6.825 6.825 10.139 0.000 0.000 0.000 3/17010 390.0 6.644 6.644 9.874 0.000 0.000 0.000 3/17010 400.0 6.473 6.473 9.622 0.000 0.000 0.000 3/17010 410.0 6.310 6.310 9.384 0.000 0.000 0.000 3/17010 420.0 6.156 6.156 9.157 0.000 0.000 0.000 3/17010 430.0 6.009 6.009 8.942 0.000 0.000 0.000 3/17010 440.0 5.870 5.870 8.736 0.000 0.000 0.000 3/17010 450.0 5.736 5.736 8.540 0.000 0.000 0.000 3/17010 460.0 5.609 5.609 8.353 0.000 0.000 0.000 3/17010 470.0 5.488 5.488 8.174 0.000 0.000 0.000 3/17010 480.0 5.371 5.371 8.003 0.000 0.000 0.000 3/17010 490.0 5.260 5.260 7.839 0.000 0.000 0.000 3/17010 500.0 5.153 5.153 7.682 0.000 0.000 0.000 3/17010 510.0 5.051 5.051 7.531 0.000 0.000 0.000 3/17010 520.0 4.953 4.953 7.386 0.000 0.000 0.000 3/17010 530.0 4.858 4.858 7.247 0.000 0.000 0.000 3/17010 540.0 4.767 4.767 7.113 0.000 0.000 0.000 3/17010 550.0 4.680 4.680 6.984 0.000 0.000 0.000 3/17010 560.0 4.595 4.595 6.859 0.000 0.000 0.000 3/17010 570.0 4.514 4.514 6.739 0.000 0.000 0.000 3/17010 580.0 4.436 4.436 6.623 0.000 0.000 0.000 3/17010 590.0 4.360 4.360 6.512 0.000 0.000 0.000 3/17010 600.0 4.287 4.287 6.404 0.000 0.000 0.000 3/17010 610.0 4.216 4.216 6.299 0.000 0.000 0.000 3/17010 620.0 4.148 4.148 6.198 0.000 0.000 0.000 3/17010 630.0 4.082 4.082 6.100 0.000 0.000 0.000 3/17010 640.0 4.018 4.018 6.006 0.000 0.000 0.000 3/17010 650.0 3.956 3.956 5.914 0.000 0.000 0.000 3/17010 660.0 3.896 3.896 5.825 0.000 0.000 0.000 3/17010 670.0 3.838 3.838 5.739 0.000 0.000 0.000 3/17010 680.0 3.781 3.781 5.655 0.000 0.000 0.000 3/17010 690.0 3.726 3.726 5.574 0.000 0.000 0.000 3/17010 700.0 3.673 3.673 5.495 0.000 0.000 0.000 3/17010 710.0 3.621 3.621 5.418 0.000 0.000 0.000 3/17010 720.0 3.571 3.571 5.344 0.000 0.000 0.000 3/17010 730.0 3.522 3.522 5.271 0.000 0.000 0.000 3/17010 740.0 3.475 3.475 5.200 0.000 0.000 0.000 3/17010 750.0 3.428 3.428 5.132 0.000 0.000 0.000 3/17010 760.0 3.383 3.383 5.065 0.000 0.000 0.000 3/17010 770.0 3.339 3.339 5.000 0.000 0.000 0.000 3/17010 780.0 3.297 3.297 4.936 0.000 0.000 0.000 3/17010 790.0 3.255 3.255 4.875 0.000 0.000 0.000 3/17010 800.0 3.214 3.214 4.814 0.000 0.000 0.000 3/17010 810.0 3.175 3.175 4.755 0.000 0.000 0.000 3/17010 820.0 3.136 3.136 4.698 0.000 0.000 0.000 3/17010 830.0 3.098 3.098 4.642 0.000 0.000 0.000 3/17010 840.0 3.062 3.062 4.587 0.000 0.000 0.000 3/17010 850.0 3.026 3.026 4.534 0.000 0.000 0.000 3/17010 860.0 2.991 2.991 4.482 0.000 0.000 0.000 3/17010 870.0 2.956 2.956 4.431 0.000 0.000 0.000 3/17010 880.0 2.923 2.923 4.381 0.000 0.000 0.000 3/17010 890.0 2.890 2.890 4.333 0.000 0.000 0.000 3/17010 900.0 2.858 2.858 4.285 0.000 0.000 0.000 3/17010 910.0 2.827 2.827 4.238 0.000 0.000 0.000 3/17010 920.0 2.796 2.796 4.193 0.000 0.000 0.000 3/17010 930.0 2.766 2.766 4.148 0.000 0.000 0.000 3/17010 940.0 2.737 2.737 4.105 0.000 0.000 0.000 3/17010 950.0 2.708 2.708 4.062 0.000 0.000 0.000 3/17010 960.0 2.680 2.680 4.020 0.000 0.000 0.000 3/17010 970.0 2.653 2.653 3.979 0.000 0.000 0.000 3/17010 980.0 2.626 2.626 3.939 0.000 0.000 0.000 3/17010 990.0 2.599 2.599 3.900 0.000 0.000 0.000 3/17010 1000.0 2.574 2.574 3.861 0.000 0.000 0.000 3/17010 Thermal conductivity related properties were written into "kappa-m1990.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 21:40:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|