----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:19:48]------------------------- 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-4 (82) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.866503345000000 2.866503345000000 5.383468615000000 b 2.866503345000000 -2.866503345000000 5.383468615000000 c 2.866503345000000 2.866503345000000 -5.383468615000000 Atomic positions (fractional): *1 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 *2 Al 0.50000000000000 0.50000000000000 0.00000000000000 26.982 *3 Se 0.86273431926183 0.40118110447678 0.98321207806721 78.960 4 Se 0.41796902640957 0.87952224119462 0.01678792193279 78.960 5 Se 0.59881889552322 0.58203097359043 0.46155321478505 78.960 6 Se 0.12047775880538 0.13726568073817 0.53844678521495 78.960 *7 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.733006690000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.733006690000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.766937230000000 Atomic positions (fractional): *1 Al 0.50000000000000 0.00000000000000 0.25000000000000 26.982 > 1 *2 Al 0.50000000000000 0.50000000000000 0.00000000000000 26.982 > 2 3 Al 0.00000000000000 0.50000000000000 0.75000000000000 26.982 > 1 4 Al 0.00000000000000 0.00000000000000 0.50000000000000 26.982 > 2 *5 Se 0.26082943164108 0.72238264642613 0.14035167283570 78.960 > 3 6 Se 0.73917056835892 0.27761735357387 0.14035167283570 78.960 > 4 7 Se 0.22238264642613 0.23917056835892 0.35964832716430 78.960 > 5 8 Se 0.77761735357387 0.76082943164108 0.35964832716430 78.960 > 6 9 Se 0.76082943164108 0.22238264642613 0.64035167283570 78.960 > 3 10 Se 0.23917056835892 0.77761735357387 0.64035167283570 78.960 > 4 11 Se 0.72238264642613 0.73917056835892 0.85964832716430 78.960 > 5 12 Se 0.27761735357387 0.26082943164108 0.85964832716430 78.960 > 6 *13 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 > 7 14 Hg 0.50000000000000 0.50000000000000 0.50000000000000 200.590 > 7 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.466013380000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.466013380000000 0.000000000000000 c 0.000000000000000 0.000000000000000 21.533874460000000 Atomic positions (fractional): *1 Al 0.25000000000000 0.00000000000000 0.12500000000000 26.982 > 1 2 Al 0.75000000000000 0.00000000000000 0.12500000000000 26.982 > 1 3 Al 0.25000000000000 0.50000000000000 0.12500000000000 26.982 > 1 4 Al 0.75000000000000 0.50000000000000 0.12500000000000 26.982 > 1 5 Al 0.25000000000000 0.00000000000000 0.62500000000000 26.982 > 1 6 Al 0.75000000000000 0.00000000000000 0.62500000000000 26.982 > 1 7 Al 0.25000000000000 0.50000000000000 0.62500000000000 26.982 > 1 8 Al 0.75000000000000 0.50000000000000 0.62500000000000 26.982 > 1 *9 Al 0.25000000000000 0.25000000000000 0.00000000000000 26.982 > 2 10 Al 0.75000000000000 0.25000000000000 0.00000000000000 26.982 > 2 11 Al 0.25000000000000 0.75000000000000 0.00000000000000 26.982 > 2 12 Al 0.75000000000000 0.75000000000000 0.00000000000000 26.982 > 2 13 Al 0.25000000000000 0.25000000000000 0.50000000000000 26.982 > 2 14 Al 0.75000000000000 0.25000000000000 0.50000000000000 26.982 > 2 15 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 > 2 16 Al 0.75000000000000 0.75000000000000 0.50000000000000 26.982 > 2 17 Al 0.00000000000000 0.25000000000000 0.37500000000000 26.982 > 1 18 Al 0.50000000000000 0.25000000000000 0.37500000000000 26.982 > 1 19 Al 0.00000000000000 0.75000000000000 0.37500000000000 26.982 > 1 20 Al 0.50000000000000 0.75000000000000 0.37500000000000 26.982 > 1 21 Al 0.00000000000000 0.25000000000000 0.87500000000000 26.982 > 1 22 Al 0.50000000000000 0.25000000000000 0.87500000000000 26.982 > 1 23 Al 0.00000000000000 0.75000000000000 0.87500000000000 26.982 > 1 24 Al 0.50000000000000 0.75000000000000 0.87500000000000 26.982 > 1 25 Al 0.00000000000000 0.00000000000000 0.25000000000000 26.982 > 2 26 Al 0.50000000000000 0.00000000000000 0.25000000000000 26.982 > 2 27 Al 0.00000000000000 0.50000000000000 0.25000000000000 26.982 > 2 28 Al 0.50000000000000 0.50000000000000 0.25000000000000 26.982 > 2 29 Al 0.00000000000000 0.00000000000000 0.75000000000000 26.982 > 2 30 Al 0.50000000000000 0.00000000000000 0.75000000000000 26.982 > 2 31 Al 0.00000000000000 0.50000000000000 0.75000000000000 26.982 > 2 32 Al 0.50000000000000 0.50000000000000 0.75000000000000 26.982 > 2 *33 Se 0.13041471582054 0.36119132321307 0.07017583641785 78.960 > 3 34 Se 0.63041471582054 0.36119132321307 0.07017583641785 78.960 > 3 35 Se 0.13041471582054 0.86119132321307 0.07017583641785 78.960 > 3 36 Se 0.63041471582054 0.86119132321307 0.07017583641785 78.960 > 3 37 Se 0.13041471582054 0.36119132321307 0.57017583641785 78.960 > 3 38 Se 0.63041471582054 0.36119132321307 0.57017583641785 78.960 > 3 39 Se 0.13041471582054 0.86119132321307 0.57017583641785 78.960 > 3 40 Se 0.63041471582054 0.86119132321307 0.57017583641785 78.960 > 3 41 Se 0.36958528417946 0.13880867678693 0.07017583641785 78.960 > 4 42 Se 0.86958528417946 0.13880867678693 0.07017583641785 78.960 > 4 43 Se 0.36958528417946 0.63880867678693 0.07017583641785 78.960 > 4 44 Se 0.86958528417946 0.63880867678693 0.07017583641785 78.960 > 4 45 Se 0.36958528417946 0.13880867678693 0.57017583641785 78.960 > 4 46 Se 0.86958528417946 0.13880867678693 0.57017583641785 78.960 > 4 47 Se 0.36958528417946 0.63880867678693 0.57017583641785 78.960 > 4 48 Se 0.86958528417946 0.63880867678693 0.57017583641785 78.960 > 4 49 Se 0.11119132321307 0.11958528417946 0.17982416358215 78.960 > 5 50 Se 0.61119132321307 0.11958528417946 0.17982416358215 78.960 > 5 51 Se 0.11119132321307 0.61958528417946 0.17982416358215 78.960 > 5 52 Se 0.61119132321307 0.61958528417946 0.17982416358215 78.960 > 5 53 Se 0.11119132321307 0.11958528417946 0.67982416358215 78.960 > 5 54 Se 0.61119132321307 0.11958528417946 0.67982416358215 78.960 > 5 55 Se 0.11119132321307 0.61958528417946 0.67982416358215 78.960 > 5 56 Se 0.61119132321307 0.61958528417946 0.67982416358215 78.960 > 5 57 Se 0.38880867678693 0.38041471582054 0.17982416358215 78.960 > 6 58 Se 0.88880867678693 0.38041471582054 0.17982416358215 78.960 > 6 59 Se 0.38880867678693 0.88041471582054 0.17982416358215 78.960 > 6 60 Se 0.88880867678693 0.88041471582054 0.17982416358215 78.960 > 6 61 Se 0.38880867678693 0.38041471582054 0.67982416358215 78.960 > 6 62 Se 0.88880867678693 0.38041471582054 0.67982416358215 78.960 > 6 63 Se 0.38880867678693 0.88041471582054 0.67982416358215 78.960 > 6 64 Se 0.88880867678693 0.88041471582054 0.67982416358215 78.960 > 6 65 Se 0.38041471582054 0.11119132321307 0.32017583641785 78.960 > 3 66 Se 0.88041471582054 0.11119132321307 0.32017583641785 78.960 > 3 67 Se 0.38041471582054 0.61119132321307 0.32017583641785 78.960 > 3 68 Se 0.88041471582054 0.61119132321307 0.32017583641785 78.960 > 3 69 Se 0.38041471582054 0.11119132321307 0.82017583641785 78.960 > 3 70 Se 0.88041471582054 0.11119132321307 0.82017583641785 78.960 > 3 71 Se 0.38041471582054 0.61119132321307 0.82017583641785 78.960 > 3 72 Se 0.88041471582054 0.61119132321307 0.82017583641785 78.960 > 3 73 Se 0.11958528417946 0.38880867678693 0.32017583641785 78.960 > 4 74 Se 0.61958528417946 0.38880867678693 0.32017583641785 78.960 > 4 75 Se 0.11958528417946 0.88880867678693 0.32017583641785 78.960 > 4 76 Se 0.61958528417946 0.88880867678693 0.32017583641785 78.960 > 4 77 Se 0.11958528417946 0.38880867678693 0.82017583641785 78.960 > 4 78 Se 0.61958528417946 0.38880867678693 0.82017583641785 78.960 > 4 79 Se 0.11958528417946 0.88880867678693 0.82017583641785 78.960 > 4 80 Se 0.61958528417946 0.88880867678693 0.82017583641785 78.960 > 4 81 Se 0.36119132321307 0.36958528417946 0.42982416358215 78.960 > 5 82 Se 0.86119132321307 0.36958528417946 0.42982416358215 78.960 > 5 83 Se 0.36119132321307 0.86958528417946 0.42982416358215 78.960 > 5 84 Se 0.86119132321307 0.86958528417946 0.42982416358215 78.960 > 5 85 Se 0.36119132321307 0.36958528417946 0.92982416358215 78.960 > 5 86 Se 0.86119132321307 0.36958528417946 0.92982416358215 78.960 > 5 87 Se 0.36119132321307 0.86958528417946 0.92982416358215 78.960 > 5 88 Se 0.86119132321307 0.86958528417946 0.92982416358215 78.960 > 5 89 Se 0.13880867678693 0.13041471582054 0.42982416358215 78.960 > 6 90 Se 0.63880867678693 0.13041471582054 0.42982416358215 78.960 > 6 91 Se 0.13880867678693 0.63041471582054 0.42982416358215 78.960 > 6 92 Se 0.63880867678693 0.63041471582054 0.42982416358215 78.960 > 6 93 Se 0.13880867678693 0.13041471582054 0.92982416358215 78.960 > 6 94 Se 0.63880867678693 0.13041471582054 0.92982416358215 78.960 > 6 95 Se 0.13880867678693 0.63041471582054 0.92982416358215 78.960 > 6 96 Se 0.63880867678693 0.63041471582054 0.92982416358215 78.960 > 6 *97 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 > 7 98 Hg 0.50000000000000 0.00000000000000 0.00000000000000 200.590 > 7 99 Hg 0.00000000000000 0.50000000000000 0.00000000000000 200.590 > 7 100 Hg 0.50000000000000 0.50000000000000 0.00000000000000 200.590 > 7 101 Hg 0.00000000000000 0.00000000000000 0.50000000000000 200.590 > 7 102 Hg 0.50000000000000 0.00000000000000 0.50000000000000 200.590 > 7 103 Hg 0.00000000000000 0.50000000000000 0.50000000000000 200.590 > 7 104 Hg 0.50000000000000 0.50000000000000 0.50000000000000 200.590 > 7 105 Hg 0.25000000000000 0.25000000000000 0.25000000000000 200.590 > 7 106 Hg 0.75000000000000 0.25000000000000 0.25000000000000 200.590 > 7 107 Hg 0.25000000000000 0.75000000000000 0.25000000000000 200.590 > 7 108 Hg 0.75000000000000 0.75000000000000 0.25000000000000 200.590 > 7 109 Hg 0.25000000000000 0.25000000000000 0.75000000000000 200.590 > 7 110 Hg 0.75000000000000 0.25000000000000 0.75000000000000 200.590 > 7 111 Hg 0.25000000000000 0.75000000000000 0.75000000000000 200.590 > 7 112 Hg 0.75000000000000 0.75000000000000 0.75000000000000 200.590 > 7 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.9736147 -0.0000001 0.0000000 0.0000001 7.9736147 0.0000000 0.0000000 0.0000000 7.1445847 -------------------------- Born effective charges -------------------------- 1 Al 2.2990562 0.2664228 0.0000000 -0.2664228 2.2990562 0.0000000 0.0000000 0.0000000 2.8432141 2 Al 2.6871158 0.5099875 0.0000000 -0.5099875 2.6871158 0.0000000 0.0000000 0.0000000 2.2881065 3 Se -1.8307925 0.3910605 -0.2801308 0.6585801 -2.0092898 -0.5112876 -0.5023166 -0.5130197 -1.8457632 4 Se -1.8307925 0.3910605 0.2801308 0.6585801 -2.0092898 0.5112876 0.5023166 0.5130197 -1.8457632 5 Se -2.0092898 -0.6585801 0.5112876 -0.3910605 -1.8307925 -0.2801308 0.5130197 -0.5023166 -1.8457632 6 Se -2.0092898 -0.6585801 -0.5112876 -0.3910605 -1.8307925 0.2801308 -0.5130197 0.5023166 -1.8457632 7 Hg 2.6939926 -0.2413710 0.0000000 0.2413710 2.6939926 0.0000000 0.0000000 0.0000000 2.2517323 ---------------------------------------------------------------------------- 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: 929 Number of blocks in projector: 929 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 11 --- Eigsh_solver_block: 1 / 11 --- Block_size: 372 Use standard eigh solver. --- Eigsh_solver_block: 2 / 11 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 11 --- Block_size: 192 Use standard eigh solver. --- Eigsh_solver_block: 4 / 11 --- Block_size: 123 Use standard eigh solver. --- Eigsh_solver_block: 5 / 11 --- Block_size: 2 Use standard eigh solver. --- Eigsh_solver_block: 6 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 9 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 10 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 11 / 11 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (929, 912), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (2, 2), data: True |-- (123, 119), data: True |-- (192, 188), data: True |-- (234, 229), data: True |-- (372, 368), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 240 - Time: 0.943 Solver_block: 200 / 240 - Time: 0.948 Solver_block: 240 / 240 - Time: 0.449 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.358 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) 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: 929 Number of blocks in projector: 929 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 11 --- Eigsh_solver_block: 1 / 11 --- Block_size: 372 Use standard eigh solver. --- Eigsh_solver_block: 2 / 11 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 11 --- Block_size: 192 Use standard eigh solver. --- Eigsh_solver_block: 4 / 11 --- Block_size: 123 Use standard eigh solver. --- Eigsh_solver_block: 5 / 11 --- Block_size: 2 Use standard eigh solver. --- Eigsh_solver_block: 6 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 9 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 10 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 11 / 11 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (929, 912), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (2, 2), data: True |-- (123, 119), data: True |-- (192, 188), data: True |-- (234, 229), data: True |-- (372, 368), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 19:20:02]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:20:02]------------------------- 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-4 (82) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.866503345000000 2.866503345000000 5.383468615000000 b 2.866503345000000 -2.866503345000000 5.383468615000000 c 2.866503345000000 2.866503345000000 -5.383468615000000 Atomic positions (fractional): 1 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 2 Al 0.50000000000000 0.50000000000000 0.00000000000000 26.982 3 Se 0.86273431926183 0.40118110447678 0.98321207806721 78.960 4 Se 0.41796902640957 0.87952224119462 0.01678792193279 78.960 5 Se 0.59881889552322 0.58203097359043 0.46155321478505 78.960 6 Se 0.12047775880538 0.13726568073817 0.53844678521495 78.960 7 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.466013380000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.466013380000000 0.000000000000000 c 0.000000000000000 0.000000000000000 21.533874460000000 Atomic positions (fractional): 1 Al 0.25000000000000 0.00000000000000 0.12500000000000 26.982 > 1 2 Al 0.75000000000000 0.00000000000000 0.12500000000000 26.982 > 1 3 Al 0.25000000000000 0.50000000000000 0.12500000000000 26.982 > 1 4 Al 0.75000000000000 0.50000000000000 0.12500000000000 26.982 > 1 5 Al 0.25000000000000 0.00000000000000 0.62500000000000 26.982 > 1 6 Al 0.75000000000000 0.00000000000000 0.62500000000000 26.982 > 1 7 Al 0.25000000000000 0.50000000000000 0.62500000000000 26.982 > 1 8 Al 0.75000000000000 0.50000000000000 0.62500000000000 26.982 > 1 9 Al 0.25000000000000 0.25000000000000 0.00000000000000 26.982 > 9 10 Al 0.75000000000000 0.25000000000000 0.00000000000000 26.982 > 9 11 Al 0.25000000000000 0.75000000000000 0.00000000000000 26.982 > 9 12 Al 0.75000000000000 0.75000000000000 0.00000000000000 26.982 > 9 13 Al 0.25000000000000 0.25000000000000 0.50000000000000 26.982 > 9 14 Al 0.75000000000000 0.25000000000000 0.50000000000000 26.982 > 9 15 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 > 9 16 Al 0.75000000000000 0.75000000000000 0.50000000000000 26.982 > 9 17 Al 0.00000000000000 0.25000000000000 0.37500000000000 26.982 > 1 18 Al 0.50000000000000 0.25000000000000 0.37500000000000 26.982 > 1 19 Al 0.00000000000000 0.75000000000000 0.37500000000000 26.982 > 1 20 Al 0.50000000000000 0.75000000000000 0.37500000000000 26.982 > 1 21 Al 0.00000000000000 0.25000000000000 0.87500000000000 26.982 > 1 22 Al 0.50000000000000 0.25000000000000 0.87500000000000 26.982 > 1 23 Al 0.00000000000000 0.75000000000000 0.87500000000000 26.982 > 1 24 Al 0.50000000000000 0.75000000000000 0.87500000000000 26.982 > 1 25 Al 0.00000000000000 0.00000000000000 0.25000000000000 26.982 > 9 26 Al 0.50000000000000 0.00000000000000 0.25000000000000 26.982 > 9 27 Al 0.00000000000000 0.50000000000000 0.25000000000000 26.982 > 9 28 Al 0.50000000000000 0.50000000000000 0.25000000000000 26.982 > 9 29 Al 0.00000000000000 0.00000000000000 0.75000000000000 26.982 > 9 30 Al 0.50000000000000 0.00000000000000 0.75000000000000 26.982 > 9 31 Al 0.00000000000000 0.50000000000000 0.75000000000000 26.982 > 9 32 Al 0.50000000000000 0.50000000000000 0.75000000000000 26.982 > 9 33 Se 0.13041471582054 0.36119132321307 0.07017583641785 78.960 > 33 34 Se 0.63041471582054 0.36119132321307 0.07017583641785 78.960 > 33 35 Se 0.13041471582054 0.86119132321307 0.07017583641785 78.960 > 33 36 Se 0.63041471582054 0.86119132321307 0.07017583641785 78.960 > 33 37 Se 0.13041471582054 0.36119132321307 0.57017583641785 78.960 > 33 38 Se 0.63041471582054 0.36119132321307 0.57017583641785 78.960 > 33 39 Se 0.13041471582054 0.86119132321307 0.57017583641785 78.960 > 33 40 Se 0.63041471582054 0.86119132321307 0.57017583641785 78.960 > 33 41 Se 0.36958528417946 0.13880867678693 0.07017583641785 78.960 > 41 42 Se 0.86958528417946 0.13880867678693 0.07017583641785 78.960 > 41 43 Se 0.36958528417946 0.63880867678693 0.07017583641785 78.960 > 41 44 Se 0.86958528417946 0.63880867678693 0.07017583641785 78.960 > 41 45 Se 0.36958528417946 0.13880867678693 0.57017583641785 78.960 > 41 46 Se 0.86958528417946 0.13880867678693 0.57017583641785 78.960 > 41 47 Se 0.36958528417946 0.63880867678693 0.57017583641785 78.960 > 41 48 Se 0.86958528417946 0.63880867678693 0.57017583641785 78.960 > 41 49 Se 0.11119132321307 0.11958528417946 0.17982416358215 78.960 > 49 50 Se 0.61119132321307 0.11958528417946 0.17982416358215 78.960 > 49 51 Se 0.11119132321307 0.61958528417946 0.17982416358215 78.960 > 49 52 Se 0.61119132321307 0.61958528417946 0.17982416358215 78.960 > 49 53 Se 0.11119132321307 0.11958528417946 0.67982416358215 78.960 > 49 54 Se 0.61119132321307 0.11958528417946 0.67982416358215 78.960 > 49 55 Se 0.11119132321307 0.61958528417946 0.67982416358215 78.960 > 49 56 Se 0.61119132321307 0.61958528417946 0.67982416358215 78.960 > 49 57 Se 0.38880867678693 0.38041471582054 0.17982416358215 78.960 > 57 58 Se 0.88880867678693 0.38041471582054 0.17982416358215 78.960 > 57 59 Se 0.38880867678693 0.88041471582054 0.17982416358215 78.960 > 57 60 Se 0.88880867678693 0.88041471582054 0.17982416358215 78.960 > 57 61 Se 0.38880867678693 0.38041471582054 0.67982416358215 78.960 > 57 62 Se 0.88880867678693 0.38041471582054 0.67982416358215 78.960 > 57 63 Se 0.38880867678693 0.88041471582054 0.67982416358215 78.960 > 57 64 Se 0.88880867678693 0.88041471582054 0.67982416358215 78.960 > 57 65 Se 0.38041471582054 0.11119132321307 0.32017583641785 78.960 > 33 66 Se 0.88041471582054 0.11119132321307 0.32017583641785 78.960 > 33 67 Se 0.38041471582054 0.61119132321307 0.32017583641785 78.960 > 33 68 Se 0.88041471582054 0.61119132321307 0.32017583641785 78.960 > 33 69 Se 0.38041471582054 0.11119132321307 0.82017583641785 78.960 > 33 70 Se 0.88041471582054 0.11119132321307 0.82017583641785 78.960 > 33 71 Se 0.38041471582054 0.61119132321307 0.82017583641785 78.960 > 33 72 Se 0.88041471582054 0.61119132321307 0.82017583641785 78.960 > 33 73 Se 0.11958528417946 0.38880867678693 0.32017583641785 78.960 > 41 74 Se 0.61958528417946 0.38880867678693 0.32017583641785 78.960 > 41 75 Se 0.11958528417946 0.88880867678693 0.32017583641785 78.960 > 41 76 Se 0.61958528417946 0.88880867678693 0.32017583641785 78.960 > 41 77 Se 0.11958528417946 0.38880867678693 0.82017583641785 78.960 > 41 78 Se 0.61958528417946 0.38880867678693 0.82017583641785 78.960 > 41 79 Se 0.11958528417946 0.88880867678693 0.82017583641785 78.960 > 41 80 Se 0.61958528417946 0.88880867678693 0.82017583641785 78.960 > 41 81 Se 0.36119132321307 0.36958528417946 0.42982416358215 78.960 > 49 82 Se 0.86119132321307 0.36958528417946 0.42982416358215 78.960 > 49 83 Se 0.36119132321307 0.86958528417946 0.42982416358215 78.960 > 49 84 Se 0.86119132321307 0.86958528417946 0.42982416358215 78.960 > 49 85 Se 0.36119132321307 0.36958528417946 0.92982416358215 78.960 > 49 86 Se 0.86119132321307 0.36958528417946 0.92982416358215 78.960 > 49 87 Se 0.36119132321307 0.86958528417946 0.92982416358215 78.960 > 49 88 Se 0.86119132321307 0.86958528417946 0.92982416358215 78.960 > 49 89 Se 0.13880867678693 0.13041471582054 0.42982416358215 78.960 > 57 90 Se 0.63880867678693 0.13041471582054 0.42982416358215 78.960 > 57 91 Se 0.13880867678693 0.63041471582054 0.42982416358215 78.960 > 57 92 Se 0.63880867678693 0.63041471582054 0.42982416358215 78.960 > 57 93 Se 0.13880867678693 0.13041471582054 0.92982416358215 78.960 > 57 94 Se 0.63880867678693 0.13041471582054 0.92982416358215 78.960 > 57 95 Se 0.13880867678693 0.63041471582054 0.92982416358215 78.960 > 57 96 Se 0.63880867678693 0.63041471582054 0.92982416358215 78.960 > 57 97 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 > 97 98 Hg 0.50000000000000 0.00000000000000 0.00000000000000 200.590 > 97 99 Hg 0.00000000000000 0.50000000000000 0.00000000000000 200.590 > 97 100 Hg 0.50000000000000 0.50000000000000 0.00000000000000 200.590 > 97 101 Hg 0.00000000000000 0.00000000000000 0.50000000000000 200.590 > 97 102 Hg 0.50000000000000 0.00000000000000 0.50000000000000 200.590 > 97 103 Hg 0.00000000000000 0.50000000000000 0.50000000000000 200.590 > 97 104 Hg 0.50000000000000 0.50000000000000 0.50000000000000 200.590 > 97 105 Hg 0.25000000000000 0.25000000000000 0.25000000000000 200.590 > 97 106 Hg 0.75000000000000 0.25000000000000 0.25000000000000 200.590 > 97 107 Hg 0.25000000000000 0.75000000000000 0.25000000000000 200.590 > 97 108 Hg 0.75000000000000 0.75000000000000 0.25000000000000 200.590 > 97 109 Hg 0.25000000000000 0.25000000000000 0.75000000000000 200.590 > 97 110 Hg 0.75000000000000 0.25000000000000 0.75000000000000 200.590 > 97 111 Hg 0.25000000000000 0.75000000000000 0.75000000000000 200.590 > 97 112 Hg 0.75000000000000 0.75000000000000 0.75000000000000 200.590 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.9736147 -0.0000001 0.0000000 0.0000001 7.9736147 0.0000000 0.0000000 0.0000000 7.1445847 -------------------------- Born effective charges -------------------------- 1 Al 2.2990562 0.2664228 0.0000000 -0.2664228 2.2990562 0.0000000 0.0000000 0.0000000 2.8432141 2 Al 2.6871158 0.5099875 0.0000000 -0.5099875 2.6871158 0.0000000 0.0000000 0.0000000 2.2881065 3 Se -1.8307925 0.3910605 -0.2801308 0.6585801 -2.0092898 -0.5112876 -0.5023166 -0.5130197 -1.8457632 4 Se -1.8307925 0.3910605 0.2801308 0.6585801 -2.0092898 0.5112876 0.5023166 0.5130197 -1.8457632 5 Se -2.0092898 -0.6585801 0.5112876 -0.3910605 -1.8307925 -0.2801308 0.5130197 -0.5023166 -1.8457632 6 Se -2.0092898 -0.6585801 -0.5112876 -0.3910605 -1.8307925 0.2801308 -0.5130197 0.5023166 -1.8457632 7 Hg 2.6939926 -0.2413710 0.0000000 0.2413710 2.6939926 0.0000000 0.0000000 0.0000000 2.2517323 ---------------------------------------------------------------------------- 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[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, 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: 0.00000013 (xzx) 0.00000013 (xzx) 0.00000013 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000014 (yx) -0.00000014 (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 2026-01-07 19:20:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:20:13]------------------------- 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-4 (82) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.866503345000000 2.866503345000000 5.383468615000000 b 2.866503345000000 -2.866503345000000 5.383468615000000 c 2.866503345000000 2.866503345000000 -5.383468615000000 Atomic positions (fractional): 1 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 2 Al 0.50000000000000 0.50000000000000 0.00000000000000 26.982 3 Se 0.86273431926183 0.40118110447678 0.98321207806721 78.960 4 Se 0.41796902640957 0.87952224119462 0.01678792193279 78.960 5 Se 0.59881889552322 0.58203097359043 0.46155321478505 78.960 6 Se 0.12047775880538 0.13726568073817 0.53844678521495 78.960 7 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.466013380000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.466013380000000 0.000000000000000 c 0.000000000000000 0.000000000000000 21.533874460000000 Atomic positions (fractional): 1 Al 0.25000000000000 0.00000000000000 0.12500000000000 26.982 > 1 2 Al 0.75000000000000 0.00000000000000 0.12500000000000 26.982 > 1 3 Al 0.25000000000000 0.50000000000000 0.12500000000000 26.982 > 1 4 Al 0.75000000000000 0.50000000000000 0.12500000000000 26.982 > 1 5 Al 0.25000000000000 0.00000000000000 0.62500000000000 26.982 > 1 6 Al 0.75000000000000 0.00000000000000 0.62500000000000 26.982 > 1 7 Al 0.25000000000000 0.50000000000000 0.62500000000000 26.982 > 1 8 Al 0.75000000000000 0.50000000000000 0.62500000000000 26.982 > 1 9 Al 0.25000000000000 0.25000000000000 0.00000000000000 26.982 > 9 10 Al 0.75000000000000 0.25000000000000 0.00000000000000 26.982 > 9 11 Al 0.25000000000000 0.75000000000000 0.00000000000000 26.982 > 9 12 Al 0.75000000000000 0.75000000000000 0.00000000000000 26.982 > 9 13 Al 0.25000000000000 0.25000000000000 0.50000000000000 26.982 > 9 14 Al 0.75000000000000 0.25000000000000 0.50000000000000 26.982 > 9 15 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 > 9 16 Al 0.75000000000000 0.75000000000000 0.50000000000000 26.982 > 9 17 Al 0.00000000000000 0.25000000000000 0.37500000000000 26.982 > 1 18 Al 0.50000000000000 0.25000000000000 0.37500000000000 26.982 > 1 19 Al 0.00000000000000 0.75000000000000 0.37500000000000 26.982 > 1 20 Al 0.50000000000000 0.75000000000000 0.37500000000000 26.982 > 1 21 Al 0.00000000000000 0.25000000000000 0.87500000000000 26.982 > 1 22 Al 0.50000000000000 0.25000000000000 0.87500000000000 26.982 > 1 23 Al 0.00000000000000 0.75000000000000 0.87500000000000 26.982 > 1 24 Al 0.50000000000000 0.75000000000000 0.87500000000000 26.982 > 1 25 Al 0.00000000000000 0.00000000000000 0.25000000000000 26.982 > 9 26 Al 0.50000000000000 0.00000000000000 0.25000000000000 26.982 > 9 27 Al 0.00000000000000 0.50000000000000 0.25000000000000 26.982 > 9 28 Al 0.50000000000000 0.50000000000000 0.25000000000000 26.982 > 9 29 Al 0.00000000000000 0.00000000000000 0.75000000000000 26.982 > 9 30 Al 0.50000000000000 0.00000000000000 0.75000000000000 26.982 > 9 31 Al 0.00000000000000 0.50000000000000 0.75000000000000 26.982 > 9 32 Al 0.50000000000000 0.50000000000000 0.75000000000000 26.982 > 9 33 Se 0.13041471582054 0.36119132321307 0.07017583641785 78.960 > 33 34 Se 0.63041471582054 0.36119132321307 0.07017583641785 78.960 > 33 35 Se 0.13041471582054 0.86119132321307 0.07017583641785 78.960 > 33 36 Se 0.63041471582054 0.86119132321307 0.07017583641785 78.960 > 33 37 Se 0.13041471582054 0.36119132321307 0.57017583641785 78.960 > 33 38 Se 0.63041471582054 0.36119132321307 0.57017583641785 78.960 > 33 39 Se 0.13041471582054 0.86119132321307 0.57017583641785 78.960 > 33 40 Se 0.63041471582054 0.86119132321307 0.57017583641785 78.960 > 33 41 Se 0.36958528417946 0.13880867678693 0.07017583641785 78.960 > 41 42 Se 0.86958528417946 0.13880867678693 0.07017583641785 78.960 > 41 43 Se 0.36958528417946 0.63880867678693 0.07017583641785 78.960 > 41 44 Se 0.86958528417946 0.63880867678693 0.07017583641785 78.960 > 41 45 Se 0.36958528417946 0.13880867678693 0.57017583641785 78.960 > 41 46 Se 0.86958528417946 0.13880867678693 0.57017583641785 78.960 > 41 47 Se 0.36958528417946 0.63880867678693 0.57017583641785 78.960 > 41 48 Se 0.86958528417946 0.63880867678693 0.57017583641785 78.960 > 41 49 Se 0.11119132321307 0.11958528417946 0.17982416358215 78.960 > 49 50 Se 0.61119132321307 0.11958528417946 0.17982416358215 78.960 > 49 51 Se 0.11119132321307 0.61958528417946 0.17982416358215 78.960 > 49 52 Se 0.61119132321307 0.61958528417946 0.17982416358215 78.960 > 49 53 Se 0.11119132321307 0.11958528417946 0.67982416358215 78.960 > 49 54 Se 0.61119132321307 0.11958528417946 0.67982416358215 78.960 > 49 55 Se 0.11119132321307 0.61958528417946 0.67982416358215 78.960 > 49 56 Se 0.61119132321307 0.61958528417946 0.67982416358215 78.960 > 49 57 Se 0.38880867678693 0.38041471582054 0.17982416358215 78.960 > 57 58 Se 0.88880867678693 0.38041471582054 0.17982416358215 78.960 > 57 59 Se 0.38880867678693 0.88041471582054 0.17982416358215 78.960 > 57 60 Se 0.88880867678693 0.88041471582054 0.17982416358215 78.960 > 57 61 Se 0.38880867678693 0.38041471582054 0.67982416358215 78.960 > 57 62 Se 0.88880867678693 0.38041471582054 0.67982416358215 78.960 > 57 63 Se 0.38880867678693 0.88041471582054 0.67982416358215 78.960 > 57 64 Se 0.88880867678693 0.88041471582054 0.67982416358215 78.960 > 57 65 Se 0.38041471582054 0.11119132321307 0.32017583641785 78.960 > 33 66 Se 0.88041471582054 0.11119132321307 0.32017583641785 78.960 > 33 67 Se 0.38041471582054 0.61119132321307 0.32017583641785 78.960 > 33 68 Se 0.88041471582054 0.61119132321307 0.32017583641785 78.960 > 33 69 Se 0.38041471582054 0.11119132321307 0.82017583641785 78.960 > 33 70 Se 0.88041471582054 0.11119132321307 0.82017583641785 78.960 > 33 71 Se 0.38041471582054 0.61119132321307 0.82017583641785 78.960 > 33 72 Se 0.88041471582054 0.61119132321307 0.82017583641785 78.960 > 33 73 Se 0.11958528417946 0.38880867678693 0.32017583641785 78.960 > 41 74 Se 0.61958528417946 0.38880867678693 0.32017583641785 78.960 > 41 75 Se 0.11958528417946 0.88880867678693 0.32017583641785 78.960 > 41 76 Se 0.61958528417946 0.88880867678693 0.32017583641785 78.960 > 41 77 Se 0.11958528417946 0.38880867678693 0.82017583641785 78.960 > 41 78 Se 0.61958528417946 0.38880867678693 0.82017583641785 78.960 > 41 79 Se 0.11958528417946 0.88880867678693 0.82017583641785 78.960 > 41 80 Se 0.61958528417946 0.88880867678693 0.82017583641785 78.960 > 41 81 Se 0.36119132321307 0.36958528417946 0.42982416358215 78.960 > 49 82 Se 0.86119132321307 0.36958528417946 0.42982416358215 78.960 > 49 83 Se 0.36119132321307 0.86958528417946 0.42982416358215 78.960 > 49 84 Se 0.86119132321307 0.86958528417946 0.42982416358215 78.960 > 49 85 Se 0.36119132321307 0.36958528417946 0.92982416358215 78.960 > 49 86 Se 0.86119132321307 0.36958528417946 0.92982416358215 78.960 > 49 87 Se 0.36119132321307 0.86958528417946 0.92982416358215 78.960 > 49 88 Se 0.86119132321307 0.86958528417946 0.92982416358215 78.960 > 49 89 Se 0.13880867678693 0.13041471582054 0.42982416358215 78.960 > 57 90 Se 0.63880867678693 0.13041471582054 0.42982416358215 78.960 > 57 91 Se 0.13880867678693 0.63041471582054 0.42982416358215 78.960 > 57 92 Se 0.63880867678693 0.63041471582054 0.42982416358215 78.960 > 57 93 Se 0.13880867678693 0.13041471582054 0.92982416358215 78.960 > 57 94 Se 0.63880867678693 0.13041471582054 0.92982416358215 78.960 > 57 95 Se 0.13880867678693 0.63041471582054 0.92982416358215 78.960 > 57 96 Se 0.63880867678693 0.63041471582054 0.92982416358215 78.960 > 57 97 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 > 97 98 Hg 0.50000000000000 0.00000000000000 0.00000000000000 200.590 > 97 99 Hg 0.00000000000000 0.50000000000000 0.00000000000000 200.590 > 97 100 Hg 0.50000000000000 0.50000000000000 0.00000000000000 200.590 > 97 101 Hg 0.00000000000000 0.00000000000000 0.50000000000000 200.590 > 97 102 Hg 0.50000000000000 0.00000000000000 0.50000000000000 200.590 > 97 103 Hg 0.00000000000000 0.50000000000000 0.50000000000000 200.590 > 97 104 Hg 0.50000000000000 0.50000000000000 0.50000000000000 200.590 > 97 105 Hg 0.25000000000000 0.25000000000000 0.25000000000000 200.590 > 97 106 Hg 0.75000000000000 0.25000000000000 0.25000000000000 200.590 > 97 107 Hg 0.25000000000000 0.75000000000000 0.25000000000000 200.590 > 97 108 Hg 0.75000000000000 0.75000000000000 0.25000000000000 200.590 > 97 109 Hg 0.25000000000000 0.25000000000000 0.75000000000000 200.590 > 97 110 Hg 0.75000000000000 0.25000000000000 0.75000000000000 200.590 > 97 111 Hg 0.25000000000000 0.75000000000000 0.75000000000000 200.590 > 97 112 Hg 0.75000000000000 0.75000000000000 0.75000000000000 200.590 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.9736147 -0.0000001 0.0000000 0.0000001 7.9736147 0.0000000 0.0000000 0.0000000 7.1445847 -------------------------- Born effective charges -------------------------- 1 Al 2.2990562 0.2664228 0.0000000 -0.2664228 2.2990562 0.0000000 0.0000000 0.0000000 2.8432141 2 Al 2.6871158 0.5099875 0.0000000 -0.5099875 2.6871158 0.0000000 0.0000000 0.0000000 2.2881065 3 Se -1.8307925 0.3910605 -0.2801308 0.6585801 -2.0092898 -0.5112876 -0.5023166 -0.5130197 -1.8457632 4 Se -1.8307925 0.3910605 0.2801308 0.6585801 -2.0092898 0.5112876 0.5023166 0.5130197 -1.8457632 5 Se -2.0092898 -0.6585801 0.5112876 -0.3910605 -1.8307925 -0.2801308 0.5130197 -0.5023166 -1.8457632 6 Se -2.0092898 -0.6585801 -0.5112876 -0.3910605 -1.8307925 0.2801308 -0.5130197 0.5023166 -1.8457632 7 Hg 2.6939926 -0.2413710 0.0000000 0.2413710 2.6939926 0.0000000 0.0000000 0.0000000 2.2517323 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000013 (xzx) 0.00000013 (xzx) 0.00000013 (xxz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- 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: 0.74, Number of G-points: 287, Lambda: 0.21 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/126) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.497 ( 0.000 -0.000 0.000) 0.000 1.497 ( 0.000 0.000 0.000) 0.000 1.697 ( 0.000 -0.000 0.000) 0.000 3.332 ( 0.000 -0.000 0.000) 0.000 3.332 ( 0.000 -0.000 0.000) 0.000 3.730 ( -0.000 0.000 0.000) 0.000 3.990 ( 0.000 0.000 0.000) 0.000 4.727 ( 0.000 0.000 0.000) 0.000 4.727 ( 0.000 0.000 0.000) 0.000 5.272 ( -0.000 0.000 0.000) 0.000 5.295 ( 0.000 -0.000 0.000) 0.000 6.099 ( 0.000 0.000 0.000) 0.000 8.942 ( 0.000 0.000 0.000) 0.000 9.797 ( -0.000 -0.000 0.000) 0.000 9.797 ( 0.000 -0.000 0.000) 0.000 10.841 ( -0.000 0.000 0.000) 0.000 10.841 ( 0.000 0.000 0.000) 0.000 11.211 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/126) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.502 ( 9.909 13.647 -0.000) 16.865 0.622 ( 13.271 14.928 -0.000) 19.974 0.861 ( 20.302 18.110 0.000) 27.206 1.531 ( 4.330 -0.632 0.000) 4.376 1.649 ( -0.455 3.156 -0.000) 3.188 1.731 ( 2.469 2.461 0.000) 3.486 3.210 ( -6.564 -4.726 -0.000) 8.088 3.276 ( -1.692 -4.730 0.000) 5.023 3.793 ( 1.398 3.023 -0.000) 3.330 4.009 ( 1.615 0.798 0.000) 1.802 4.708 ( 0.701 -2.899 0.000) 2.983 4.811 ( -6.508 -1.988 -0.000) 6.805 5.301 ( 1.567 1.206 0.000) 1.977 5.362 ( 2.313 2.034 0.000) 3.080 6.071 ( -1.396 -1.232 -0.000) 1.862 8.925 ( -0.801 -0.533 -0.000) 0.962 9.833 ( 1.688 1.883 -0.000) 2.529 10.133 ( 1.772 0.297 0.000) 1.797 10.883 ( 1.784 2.213 -0.000) 2.843 11.142 ( -3.735 -2.715 -0.000) 4.617 11.449 ( -0.623 -1.144 0.000) 1.303 ======================= Grid point 2 (3/126) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.865 ( 4.321 8.587 -0.000) 9.613 1.025 ( 6.350 6.749 -0.000) 9.266 1.315 ( 4.205 2.435 0.000) 4.859 1.638 ( 7.428 -2.240 0.000) 7.759 1.786 ( 2.219 10.512 -0.000) 10.743 1.936 ( 8.941 6.793 0.000) 11.228 2.951 ( -10.171 -4.509 -0.000) 11.125 3.120 ( -1.135 -7.245 0.000) 7.334 3.847 ( -1.113 2.257 -0.000) 2.516 4.102 ( 4.951 2.143 0.000) 5.395 4.634 ( 0.519 -5.375 0.000) 5.401 4.679 ( -6.542 2.164 -0.000) 6.891 5.379 ( 3.458 1.721 0.000) 3.863 5.395 ( -0.548 -1.036 0.000) 1.172 6.012 ( -2.027 -1.086 -0.000) 2.299 8.912 ( 0.037 0.360 -0.000) 0.362 9.921 ( 2.617 2.482 0.000) 3.607 10.187 ( 2.691 0.707 0.000) 2.782 10.952 ( -4.380 2.409 -0.000) 4.999 11.012 ( 1.274 -3.751 0.000) 3.961 11.436 ( 1.110 0.837 0.000) 1.390 ======================= Grid point 3 (4/126) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.002 ( -0.869 3.551 -0.000) 3.656 1.167 ( 2.352 0.219 0.000) 2.362 1.284 ( -3.928 -3.261 -0.000) 5.105 1.722 ( 6.530 -3.400 0.000) 7.362 1.970 ( -0.214 5.984 -0.000) 5.988 2.216 ( 6.279 2.999 0.000) 6.959 2.665 ( -10.073 -3.864 -0.000) 10.789 3.013 ( 0.712 -2.199 0.000) 2.311 3.861 ( -0.436 1.093 -0.000) 1.176 4.269 ( 6.354 3.146 0.000) 7.090 4.572 ( -1.302 0.039 -0.000) 1.303 4.619 ( -2.796 0.944 -0.000) 2.951 5.299 ( -3.729 -4.026 0.000) 5.488 5.496 ( 5.141 1.446 0.000) 5.341 5.953 ( -2.517 -0.577 -0.000) 2.582 8.941 ( 1.016 1.228 -0.000) 1.594 10.017 ( 3.511 1.040 0.000) 3.662 10.268 ( 2.231 2.730 -0.000) 3.526 10.788 ( -8.233 -2.002 -0.000) 8.473 11.032 ( 2.742 -2.632 0.000) 3.800 11.562 ( 4.823 5.351 -0.000) 7.204 ======================= Grid point 4 (5/126) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.039 ( 0.042 2.029 -0.000) 2.029 1.113 ( -4.031 -3.307 -0.000) 5.214 1.165 ( 0.003 -1.713 0.000) 1.713 1.726 ( 0.415 -1.957 0.000) 2.001 2.095 ( 6.466 1.483 0.000) 6.634 2.248 ( -5.126 -0.202 -0.000) 5.130 2.470 ( -3.168 -1.456 -0.000) 3.487 3.036 ( 1.181 0.652 0.000) 1.349 3.870 ( -0.036 0.264 -0.000) 0.266 4.415 ( 3.480 0.518 0.000) 3.518 4.557 ( -2.411 1.573 -0.000) 2.879 4.640 ( 1.624 1.954 -0.000) 2.541 5.139 ( -3.227 -3.453 0.000) 4.726 5.613 ( 3.566 0.861 0.000) 3.669 5.893 ( -2.138 -0.409 -0.000) 2.176 8.978 ( 0.532 0.611 -0.000) 0.810 10.089 ( 2.697 -0.236 0.000) 2.707 10.361 ( 0.450 3.256 -0.000) 3.287 10.612 ( -4.103 -2.250 -0.000) 4.679 11.017 ( 0.663 -1.538 0.000) 1.675 11.742 ( 2.896 3.130 -0.000) 4.264 ======================= Grid point 9 (6/126) ======================= q-point: ( 0.21 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.674 ( -0.457 14.455 -0.597) 14.474 0.900 ( 1.724 12.069 11.300) 16.623 1.188 ( -0.577 12.667 5.108) 13.670 1.525 ( -1.758 0.153 2.572) 3.119 1.759 ( 0.631 7.903 1.386) 8.048 1.898 ( 0.001 9.906 9.673) 13.845 3.064 ( 1.398 -8.811 -2.017) 9.146 3.266 ( -2.203 -1.893 -2.130) 3.602 3.738 ( 1.399 1.301 -4.315) 4.719 4.082 ( -0.660 1.599 3.923) 4.287 4.612 ( -0.443 -4.545 0.592) 4.605 4.840 ( 1.684 -0.368 -4.007) 4.362 5.301 ( -1.449 -1.042 -1.337) 2.230 5.350 ( 0.267 2.289 1.067) 2.540 6.016 ( 0.367 -2.892 -2.032) 3.554 9.008 ( 0.175 -4.815 8.136) 9.455 9.831 ( 0.594 1.566 -0.965) 1.933 10.133 ( -1.672 2.899 -0.885) 3.461 10.903 ( 0.591 -0.056 3.008) 3.066 11.103 ( 1.036 -2.346 0.353) 2.589 11.469 ( -0.793 0.550 -1.575) 1.847 ======================= Grid point 10 (7/126) ======================= q-point: ( 0.21 -0.01 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.950 ( 4.235 7.100 -4.117) 9.236 1.114 ( -1.212 9.071 3.963) 9.973 1.345 ( 0.487 2.368 1.644) 2.924 1.549 ( 1.674 2.358 1.432) 3.228 1.907 ( -0.388 7.510 -0.972) 7.582 2.155 ( 2.253 10.004 10.123) 14.409 2.949 ( 0.950 -4.857 -0.398) 4.965 3.102 ( -8.019 -3.348 -0.293) 8.695 3.807 ( 3.248 -0.361 -3.106) 4.509 4.130 ( 1.189 3.734 3.006) 4.939 4.543 ( 0.923 -2.909 0.630) 3.116 4.798 ( -3.390 -0.580 -2.695) 4.369 5.272 ( 1.479 -2.634 -2.082) 3.668 5.401 ( 0.194 1.751 0.300) 1.787 5.969 ( 0.835 -2.931 -1.129) 3.250 8.952 ( -0.286 -0.578 3.087) 3.154 9.887 ( 3.083 -0.073 0.323) 3.101 10.182 ( 0.273 3.775 -0.770) 3.862 10.910 ( 1.073 -1.926 0.361) 2.234 11.062 ( -0.202 -1.390 2.314) 2.707 11.458 ( -1.485 1.650 -1.411) 2.630 ======================= Grid point 11 (8/126) ======================= q-point: ( 0.21 -0.01 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.070 ( 1.699 -0.326 -1.128) 2.065 1.196 ( -2.978 4.837 -0.797) 5.736 1.320 ( -4.014 -1.455 1.316) 4.468 1.637 ( 2.952 1.761 2.408) 4.197 2.033 ( -0.153 4.516 -3.795) 5.901 2.293 ( -0.662 4.347 6.215) 7.613 2.815 ( -9.049 -3.383 0.462) 9.672 2.959 ( -0.778 -0.151 -1.680) 1.857 3.842 ( 3.071 -1.825 0.618) 3.626 4.268 ( 2.806 5.052 1.212) 5.904 4.539 ( 1.753 -0.040 -0.053) 1.754 4.726 ( -3.481 0.255 -1.530) 3.811 5.222 ( -0.070 -4.459 -1.828) 4.820 5.440 ( 2.150 0.982 0.460) 2.408 5.935 ( 0.718 -2.350 -0.207) 2.467 8.967 ( 0.170 1.625 0.668) 1.765 9.940 ( 4.403 -1.656 1.308) 4.883 10.277 ( 1.349 3.550 -1.271) 4.005 10.856 ( -3.335 -1.254 -1.719) 3.956 11.038 ( -1.760 0.637 1.793) 2.592 11.522 ( 4.756 1.841 -0.428) 5.118 ======================= Grid point 12 (9/126) ======================= q-point: ( 0.21 -0.01 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.062 ( 0.885 -1.520 0.295) 1.783 1.145 ( -3.889 -2.644 -0.213) 4.707 1.248 ( -3.986 4.480 0.189) 5.999 1.726 ( 2.135 1.740 2.361) 3.628 2.061 ( -1.163 1.728 -2.953) 3.614 2.372 ( 0.363 4.107 5.224) 6.655 2.570 ( -8.993 -2.589 0.491) 9.371 2.965 ( -0.398 1.149 -5.554) 5.685 3.859 ( 2.786 -2.420 2.948) 4.724 4.383 ( 1.547 2.140 -0.549) 2.697 4.600 ( 0.753 1.680 -0.455) 1.897 4.666 ( -1.701 -0.785 -0.717) 2.005 5.119 ( -1.732 -2.639 0.030) 3.157 5.531 ( 4.868 0.436 -0.590) 4.923 5.897 ( -0.368 -1.994 0.852) 2.200 8.998 ( -0.603 1.540 -0.229) 1.670 10.012 ( 5.818 -0.781 1.700) 6.111 10.314 ( 0.039 -2.589 -1.382) 2.935 10.766 ( -7.215 3.662 -1.527) 8.235 11.035 ( -1.173 2.658 -0.333) 2.924 11.652 ( 6.289 -1.841 -0.047) 6.553 ======================= Grid point 13 (10/126) ======================= q-point: ( 0.21 -0.01 -0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.054 ( 0.008 -1.335 1.120) 1.743 1.129 ( 2.601 3.645 0.759) 4.542 1.261 ( -3.635 3.781 -0.293) 5.253 1.786 ( 0.560 2.187 1.104) 2.513 2.093 ( 0.165 0.216 -5.741) 5.748 2.338 ( -7.307 1.430 4.159) 8.529 2.522 ( 1.944 4.333 4.589) 6.604 2.979 ( -0.544 1.622 -5.877) 6.121 3.852 ( 2.098 -3.223 3.063) 4.917 4.418 ( 0.523 -0.697 -1.096) 1.400 4.550 ( -4.277 -1.761 0.360) 4.639 4.645 ( -0.221 -0.494 0.109) 0.553 5.125 ( 2.867 2.146 -0.244) 3.589 5.592 ( 1.461 -1.697 -2.592) 3.425 5.861 ( 0.795 -1.242 2.246) 2.687 8.995 ( -1.587 0.415 -0.180) 1.650 10.119 ( 2.422 0.342 0.941) 2.621 10.201 ( 1.462 -6.414 -0.619) 6.607 10.727 ( -5.369 4.699 -0.415) 7.147 11.097 ( -1.299 5.293 -1.912) 5.776 11.641 ( 1.858 -7.255 0.269) 7.494 ======================= Grid point 14 (11/126) ======================= q-point: ( 0.21 -0.01 -0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.033 ( -0.912 0.225 2.006) 2.215 1.207 ( -5.266 -0.621 -1.684) 5.563 1.289 ( 2.390 4.324 0.807) 5.006 1.802 ( -0.868 -2.543 -2.384) 3.592 2.007 ( -6.865 1.126 0.294) 6.963 2.308 ( -3.929 1.931 2.112) 4.860 2.656 ( 3.408 4.249 3.923) 6.712 3.050 ( 1.642 5.380 -2.642) 6.214 3.811 ( 1.209 -4.263 1.701) 4.747 4.346 ( -6.073 -2.539 -0.338) 6.591 4.451 ( 2.516 -2.619 1.265) 3.846 4.673 ( 0.052 3.166 -0.108) 3.168 5.248 ( 4.363 1.689 -1.958) 5.072 5.526 ( -2.880 -2.542 -1.727) 4.212 5.884 ( 3.268 -0.953 0.908) 3.524 8.961 ( -1.572 -0.288 0.798) 1.786 10.005 ( -2.124 -5.413 -0.981) 5.896 10.243 ( 1.845 0.022 0.726) 1.983 10.755 ( 0.690 3.220 0.963) 3.431 11.137 ( -3.056 1.877 -2.193) 4.204 11.509 ( -0.587 -4.898 0.811) 4.999 ======================= Grid point 15 (12/126) ======================= q-point: ( 0.21 -0.01 -0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.976 ( -6.439 -4.464 -2.513) 8.228 1.027 ( -9.284 2.056 4.679) 10.598 1.354 ( -1.500 0.449 0.019) 1.566 1.648 ( -4.231 -5.718 -0.874) 7.167 1.902 ( -8.799 2.189 2.212) 9.333 2.151 ( -10.238 -2.903 8.761) 13.784 2.846 ( 7.718 3.708 0.291) 8.568 3.204 ( 2.091 4.693 -1.705) 5.413 3.754 ( 0.702 -2.841 -1.110) 3.130 4.176 ( -4.905 -2.476 1.658) 5.739 4.517 ( 5.492 -0.090 0.484) 5.514 4.752 ( 0.465 4.362 -1.598) 4.668 5.318 ( 2.112 -1.454 -2.454) 3.549 5.419 ( -3.210 -1.674 0.291) 3.632 5.943 ( 3.785 -0.062 -1.108) 3.944 8.947 ( 0.599 0.379 3.258) 3.334 9.886 ( -1.404 -3.178 -1.325) 3.718 10.221 ( -2.379 -1.192 0.605) 2.729 10.857 ( 3.857 1.355 1.594) 4.388 11.072 ( -1.437 -1.236 -0.275) 1.915 11.473 ( -0.850 1.258 -0.135) 1.525 ======================= Grid point 17 (13/126) ======================= q-point: ( 0.21 -0.01 -0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.531 ( -10.109 10.302 3.663) 14.890 0.641 ( -8.195 8.277 11.903) 16.654 1.085 ( -12.859 11.913 12.361) 21.449 1.554 ( 0.399 2.821 2.592) 3.852 1.643 ( -4.398 2.240 0.919) 5.020 1.810 ( -4.149 4.219 8.007) 9.956 3.178 ( 4.440 -6.194 -3.251) 8.285 3.257 ( 3.923 -1.424 -2.178) 4.708 3.732 ( -3.146 2.147 -5.691) 6.848 4.071 ( -0.222 0.604 5.412) 5.450 4.698 ( 2.420 0.159 -0.932) 2.598 4.775 ( -0.140 -3.237 -2.927) 4.367 5.305 ( -0.918 1.377 -0.095) 1.658 5.364 ( 0.388 -0.091 -0.365) 0.540 6.048 ( 1.116 -1.355 -2.194) 2.810 9.082 ( 6.756 -6.944 12.778) 16.036 9.825 ( -2.302 1.433 -0.894) 2.855 10.103 ( -1.331 3.303 -2.891) 4.587 10.923 ( -1.763 1.209 4.223) 4.733 11.092 ( -0.930 -0.292 -2.616) 2.792 11.457 ( 2.116 -1.222 0.262) 2.458 ======================= Grid point 18 (14/126) ======================= q-point: ( 0.42 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( -0.474 2.550 -0.833) 2.724 1.278 ( 1.089 2.096 1.658) 2.885 1.427 ( 0.531 2.146 2.330) 3.212 1.637 ( -1.395 2.263 -0.249) 2.670 2.033 ( -1.039 2.230 0.334) 2.483 2.443 ( 0.016 4.280 4.647) 6.318 2.852 ( 2.499 -0.908 1.398) 3.004 3.150 ( -1.937 -1.526 -1.471) 2.872 3.678 ( 0.717 -0.803 -2.155) 2.408 4.287 ( -1.163 5.152 3.263) 6.209 4.472 ( 1.645 -2.939 0.138) 3.371 4.696 ( 0.224 -2.329 -3.570) 4.269 5.229 ( -0.885 -0.802 -0.757) 1.414 5.449 ( -0.511 1.216 0.330) 1.360 5.872 ( 0.655 -1.821 -0.699) 2.058 8.988 ( 0.050 -0.513 1.490) 1.576 9.849 ( 0.061 0.119 -0.379) 0.402 10.253 ( -0.610 1.771 0.177) 1.882 10.868 ( 0.911 -1.428 0.738) 1.848 11.063 ( -0.148 -0.302 0.826) 0.892 11.479 ( -0.340 0.559 -0.875) 1.092 ======================= Grid point 19 (15/126) ======================= q-point: (-0.58 -0.02 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.008 ( 1.152 -1.484 -0.905) 2.086 1.267 ( -3.115 -0.445 -2.047) 3.754 1.402 ( -3.053 -1.916 0.750) 3.681 1.664 ( 1.358 0.854 -0.178) 1.614 2.053 ( 0.244 0.585 -0.728) 0.965 2.480 ( -2.534 2.134 -1.233) 3.535 2.836 ( -2.711 -1.165 -1.219) 3.193 3.056 ( -5.131 0.663 2.474) 5.735 3.713 ( 5.314 -2.200 0.591) 5.781 4.352 ( -0.012 1.734 -1.274) 2.152 4.479 ( 2.028 0.230 -1.263) 2.400 4.680 ( 0.814 -0.433 -0.943) 1.319 5.190 ( -1.257 -0.784 2.263) 2.705 5.451 ( -0.186 -0.074 0.304) 0.364 5.870 ( 1.578 -0.742 0.676) 1.870 9.010 ( -0.459 2.783 -1.200) 3.066 9.857 ( 2.721 -1.698 1.340) 3.476 10.279 ( 0.956 -0.250 -0.670) 1.194 10.876 ( -1.408 2.755 -2.303) 3.857 11.078 ( 0.737 0.699 0.466) 1.118 11.480 ( 0.473 0.019 -0.636) 0.793 ======================= Grid point 20 (16/126) ======================= q-point: (-0.58 -0.02 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( 1.536 -2.535 -1.778) 3.456 1.130 ( -3.316 -4.112 -2.511) 5.849 1.354 ( -1.098 1.362 -1.158) 2.098 1.726 ( 2.957 0.773 -0.642) 3.123 2.037 ( -1.093 -1.665 -4.965) 5.350 2.433 ( -1.919 -1.104 -4.365) 4.894 2.766 ( -4.572 2.793 4.887) 7.251 3.009 ( -4.034 3.435 0.171) 5.301 3.765 ( 5.520 -4.040 3.172) 7.540 4.364 ( 1.248 -1.143 -4.902) 5.185 4.543 ( 1.867 1.386 -1.121) 2.581 4.667 ( -1.684 -0.263 0.292) 1.729 5.160 ( -0.896 -0.118 4.563) 4.651 5.452 ( 1.409 -0.914 -0.910) 1.910 5.893 ( 1.041 0.014 2.335) 2.556 9.050 ( -2.256 3.466 -2.436) 4.800 9.908 ( 5.732 -1.251 1.701) 6.109 10.240 ( -0.642 -4.452 -0.241) 4.505 10.921 ( -3.772 6.082 -3.354) 7.903 11.094 ( -0.846 1.906 -1.748) 2.721 11.502 ( 3.036 -2.339 -0.275) 3.843 ======================= Grid point 21 (17/126) ======================= q-point: (-0.58 -0.02 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.980 ( 2.294 -1.703 -2.441) 3.758 1.132 ( 4.346 3.044 -1.005) 5.400 1.367 ( -1.056 1.804 -0.909) 2.280 1.769 ( 0.690 -1.365 -3.048) 3.411 1.989 ( 0.773 -0.917 -6.336) 6.448 2.426 ( 0.287 2.188 -3.327) 3.992 2.769 ( -2.788 4.220 6.994) 8.631 3.019 ( -2.958 4.626 -0.806) 5.549 3.762 ( 3.810 -5.507 3.309) 7.469 4.354 ( 1.007 -2.225 -5.356) 5.887 4.550 ( -1.487 -1.047 0.570) 1.906 4.659 ( -0.264 1.459 0.819) 1.693 5.151 ( 0.053 0.379 3.879) 3.898 5.465 ( 1.846 -1.187 -2.733) 3.505 5.896 ( -0.289 -0.692 3.402) 3.484 9.047 ( -3.515 2.047 -2.242) 4.645 9.992 ( 3.719 -3.621 -0.461) 5.211 10.139 ( 1.344 -2.027 1.507) 2.862 10.910 ( -6.216 3.507 -1.376) 7.269 11.157 ( -0.652 3.869 -4.024) 5.621 11.472 ( 1.985 -4.976 0.098) 5.359 ======================= Grid point 22 (18/126) ======================= q-point: (-0.58 -0.02 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.003 ( 1.993 -1.009 -1.294) 2.581 1.264 ( 0.294 2.775 -0.718) 2.882 1.401 ( 0.335 2.913 1.814) 3.448 1.713 ( -1.043 -2.766 -4.429) 5.325 2.031 ( 1.999 0.636 -1.675) 2.684 2.480 ( -1.838 2.954 -1.772) 3.905 2.801 ( -1.552 3.400 4.929) 6.186 3.088 ( 0.705 4.487 -1.258) 4.713 3.707 ( 1.737 -5.175 1.473) 5.653 4.345 ( 1.119 -0.334 -3.187) 3.394 4.474 ( -3.526 -1.512 2.445) 4.550 4.670 ( 0.539 -0.223 -0.145) 0.601 5.191 ( 1.988 1.208 0.833) 2.471 5.471 ( 0.410 -0.692 -2.056) 2.208 5.865 ( -0.174 -1.275 2.282) 2.620 9.007 ( -2.671 0.540 -0.961) 2.890 9.901 ( -0.415 -4.676 -0.764) 4.756 10.227 ( 3.487 1.355 1.003) 3.874 10.861 ( -3.604 1.983 0.102) 4.115 11.126 ( -2.508 -2.643 -2.373) 4.348 11.462 ( 1.433 0.340 -0.253) 1.494 ======================= Grid point 24 (19/126) ======================= q-point: ( 0.42 -0.02 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.908 ( -6.188 2.393 0.318) 6.642 1.176 ( -6.609 -3.957 2.517) 8.104 1.374 ( -2.373 0.360 0.972) 2.590 1.613 ( -0.689 2.683 5.573) 6.223 1.919 ( -5.683 -1.426 2.146) 6.240 2.341 ( -5.712 0.488 9.134) 10.785 2.919 ( 3.119 -0.371 -3.067) 4.390 3.101 ( 2.763 -5.570 0.074) 6.218 3.733 ( -1.513 4.225 -4.473) 6.336 4.207 ( -2.783 1.408 5.121) 5.996 4.553 ( 3.100 0.403 0.161) 3.130 4.733 ( 1.089 -1.633 -3.796) 4.274 5.223 ( 1.143 0.018 -3.127) 3.329 5.414 ( -1.784 0.131 1.249) 2.182 5.936 ( 1.973 1.012 -2.479) 3.326 9.022 ( 3.444 -1.171 3.946) 5.367 9.893 ( -0.389 4.187 0.266) 4.214 10.164 ( -4.297 -0.813 -1.083) 4.506 10.927 ( 3.882 -0.537 1.452) 4.180 11.116 ( 1.809 0.613 3.373) 3.877 11.433 ( -1.787 -0.552 -1.025) 2.133 ======================= Grid point 25 (20/126) ======================= q-point: ( 0.42 -0.02 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.879 ( -5.213 5.989 0.551) 7.959 1.003 ( -3.697 2.244 4.195) 6.025 1.351 ( -0.901 0.017 0.659) 1.116 1.679 ( -1.509 2.892 3.591) 4.851 1.834 ( -2.246 3.979 5.772) 7.361 2.282 ( -4.014 3.547 9.250) 10.689 2.919 ( 2.836 -5.645 -2.814) 6.916 3.094 ( 4.914 -2.736 -1.202) 5.751 3.757 ( -4.106 3.584 -4.368) 6.985 4.209 ( -1.803 2.609 5.298) 6.175 4.603 ( 1.855 -2.537 -1.170) 3.354 4.682 ( 0.968 -1.955 -0.404) 2.219 5.262 ( 0.926 0.291 -5.490) 5.575 5.402 ( -1.164 1.823 0.960) 2.367 5.958 ( 0.222 -1.138 -2.737) 2.972 9.048 ( 3.432 -3.430 5.162) 7.084 9.907 ( -4.728 1.665 -0.843) 5.083 10.156 ( 0.102 4.430 -1.177) 4.585 10.979 ( 3.651 -4.166 2.235) 5.973 11.072 ( -1.318 -1.739 3.360) 4.007 11.445 ( -0.358 2.511 0.220) 2.546 ======================= Grid point 26 (21/126) ======================= q-point: ( 0.42 -0.02 -0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.928 ( -3.082 6.881 -0.787) 7.580 1.138 ( 4.762 5.553 5.641) 9.237 1.356 ( 0.417 2.041 0.211) 2.094 1.646 ( -3.637 1.648 0.791) 4.071 1.965 ( 0.550 6.343 4.095) 7.570 2.328 ( -0.323 5.796 9.513) 11.144 2.854 ( 2.492 -5.070 0.420) 5.665 3.152 ( 4.409 -1.707 -3.979) 6.180 3.716 ( -4.337 1.289 -2.866) 5.356 4.231 ( -2.145 3.872 4.343) 6.201 4.526 ( 0.560 -4.774 0.379) 4.822 4.716 ( 1.855 -0.774 -2.036) 2.861 5.257 ( -0.328 -0.886 -4.058) 4.167 5.426 ( -0.795 2.233 0.481) 2.418 5.914 ( -0.485 -2.357 -1.990) 3.123 9.021 ( 1.195 -3.506 4.275) 5.656 9.855 ( -2.972 1.631 -1.831) 3.853 10.231 ( -1.202 3.198 0.350) 3.434 10.901 ( 1.397 -4.772 3.076) 5.847 11.079 ( 0.069 -0.041 1.134) 1.137 11.468 ( -0.269 0.905 -0.273) 0.983 ======================= Grid point 27 (22/126) ======================= q-point: (-0.37 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.891 ( 0.602 -6.873 -1.311) 7.023 1.213 ( -1.413 -4.661 -5.019) 6.993 1.358 ( -0.388 -4.833 -0.644) 4.892 1.597 ( 1.042 -1.310 -3.116) 3.537 1.953 ( 1.611 -5.792 -2.751) 6.611 2.329 ( -0.472 -8.019 -11.248) 13.821 2.899 ( -1.981 4.199 0.894) 4.728 3.181 ( 1.750 1.488 3.267) 3.994 3.678 ( -0.808 -0.975 4.248) 4.433 4.201 ( 0.762 -3.142 -4.673) 5.683 4.542 ( -0.783 4.007 -0.549) 4.120 4.741 ( -0.670 1.966 4.137) 4.629 5.238 ( 1.305 0.309 2.958) 3.248 5.416 ( 0.258 -2.072 -1.196) 2.406 5.916 ( -0.713 2.577 2.414) 3.602 9.035 ( -0.008 4.390 -4.582) 6.346 9.837 ( -1.180 -1.106 1.046) 1.926 10.195 ( 2.125 -3.880 0.049) 4.424 10.923 ( -0.809 3.556 -2.680) 4.526 11.089 ( -1.236 2.336 -2.351) 3.537 11.459 ( 1.154 -1.401 1.222) 2.188 ======================= Grid point 28 (23/126) ======================= q-point: (-0.37 -0.03 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.791 ( 3.525 -5.673 -6.271) 9.161 1.005 ( -4.018 -8.103 -7.137) 11.521 1.311 ( 3.336 -2.837 -0.882) 4.467 1.631 ( 2.839 0.056 -3.240) 4.309 1.823 ( -0.465 -7.520 -6.965) 10.260 2.190 ( 4.860 -8.378 -13.092) 16.285 2.973 ( -2.564 6.732 3.021) 7.812 3.177 ( -3.312 0.938 4.380) 5.571 3.675 ( 3.797 -2.967 5.317) 7.176 4.182 ( 0.975 -1.188 -5.055) 5.284 4.620 ( -0.107 4.496 0.769) 4.562 4.722 ( -2.674 -0.102 1.834) 3.244 5.264 ( 0.601 0.036 5.255) 5.289 5.385 ( 0.632 -1.748 -1.424) 2.341 5.960 ( -0.169 2.233 3.091) 3.816 9.122 ( -3.745 7.015 -7.172) 10.708 9.825 ( 3.123 -1.416 1.791) 3.868 10.149 ( 1.204 -5.044 1.190) 5.321 10.993 ( 1.370 3.958 -4.928) 6.467 11.089 ( -2.786 0.810 -2.664) 3.939 11.449 ( -0.240 -0.786 0.517) 0.971 ======================= Grid point 29 (24/126) ======================= q-point: (-0.37 -0.03 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.788 ( 4.924 -3.290 -6.898) 9.092 1.013 ( 9.500 3.585 -6.058) 11.824 1.322 ( 3.302 -3.221 -1.343) 4.804 1.617 ( -0.888 -2.790 -6.201) 6.858 1.803 ( 5.950 0.400 -4.313) 7.359 2.196 ( 8.843 -4.724 -13.337) 16.685 2.998 ( -4.904 2.186 4.978) 7.321 3.153 ( -2.399 3.390 1.838) 4.541 3.684 ( 3.483 -3.603 6.170) 7.949 4.176 ( 0.561 -0.883 -5.397) 5.497 4.620 ( -3.610 -0.027 0.138) 3.612 4.740 ( 0.490 2.806 3.269) 4.336 5.247 ( -1.232 -0.770 4.765) 4.981 5.380 ( 1.502 -0.535 -1.507) 2.194 5.970 ( -1.557 0.139 3.203) 3.564 9.122 ( -6.967 3.692 -6.852) 10.446 9.864 ( 2.644 -3.057 0.471) 4.069 10.093 ( 2.828 -1.239 1.875) 3.612 11.000 ( -3.216 -0.728 -4.238) 5.370 11.132 ( 0.738 2.401 -3.540) 4.341 11.416 ( -0.608 0.021 0.943) 1.123 ======================= Grid point 31 (25/126) ======================= q-point: (-0.37 -0.03 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.013 ( 1.572 2.189 1.218) 2.958 1.228 ( 3.670 -3.224 -2.093) 5.315 1.390 ( 1.360 -3.255 -1.642) 3.891 1.685 ( 1.949 3.162 2.154) 4.294 2.043 ( 1.396 -0.322 -0.474) 1.509 2.421 ( 3.951 -2.067 -4.507) 6.340 2.792 ( -1.165 -3.345 -3.075) 4.691 3.115 ( -1.865 -5.112 3.104) 6.265 3.726 ( -0.257 5.039 0.616) 5.083 4.318 ( 4.181 1.691 -2.076) 4.965 4.453 ( -2.149 0.116 -1.355) 2.543 4.693 ( -1.455 -0.382 1.930) 2.447 5.230 ( -1.823 -0.760 1.914) 2.750 5.462 ( 1.312 0.930 0.875) 1.830 5.876 ( -1.380 0.970 -0.082) 1.689 8.984 ( -0.361 -0.268 -1.476) 1.543 9.884 ( 1.249 3.556 1.438) 4.034 10.264 ( -0.084 0.335 -0.964) 1.024 10.837 ( -1.277 -2.211 -1.793) 3.120 11.090 ( 1.204 1.871 0.903) 2.401 11.477 ( -0.120 0.128 0.187) 0.256 ======================= Grid point 32 (26/126) ======================= q-point: ( 0.63 -0.03 -0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.034 ( -2.584 2.109 -0.275) 3.346 1.206 ( -2.393 -3.150 0.831) 4.043 1.328 ( 2.578 -4.302 -0.641) 5.056 1.768 ( 0.611 2.749 3.256) 4.305 2.011 ( -1.215 -1.511 2.974) 3.550 2.421 ( 1.165 -2.382 -0.373) 2.678 2.724 ( 1.589 -4.525 -5.530) 7.320 2.975 ( 1.013 -6.542 2.974) 7.257 3.818 ( -1.956 5.619 -2.173) 6.334 4.362 ( 0.032 1.284 2.825) 3.103 4.514 ( 2.269 2.494 -1.380) 3.644 4.664 ( -0.591 -0.906 -0.687) 1.281 5.164 ( -1.425 -1.584 -0.571) 2.206 5.494 ( -0.893 1.916 2.738) 3.459 5.890 ( 0.086 1.095 -2.468) 2.701 8.996 ( 1.708 -0.446 0.656) 1.884 10.010 ( 1.101 6.199 1.877) 6.570 10.205 ( -4.341 -0.788 -2.186) 4.924 10.808 ( 3.855 -3.589 -0.454) 5.286 11.130 ( 1.758 -2.641 3.240) 4.535 11.510 ( -1.558 5.712 -0.331) 5.930 ======================= Grid point 33 (27/126) ======================= q-point: ( 0.63 -0.03 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.026 ( -2.806 2.954 -0.646) 4.126 1.109 ( -0.988 0.696 0.218) 1.228 1.314 ( 2.934 -3.479 1.337) 4.743 1.782 ( -2.467 0.028 -0.680) 2.559 2.002 ( 2.003 0.141 5.614) 5.962 2.416 ( 0.120 1.143 3.307) 3.501 2.679 ( 4.105 -4.699 -7.665) 9.884 2.924 ( 4.418 -4.759 3.424) 7.341 3.856 ( -3.740 4.002 -3.046) 6.267 4.379 ( -0.525 0.223 3.008) 3.061 4.589 ( -1.349 2.301 1.751) 3.191 4.628 ( 1.218 -1.223 0.015) 1.726 5.139 ( 1.180 -0.849 -3.353) 3.654 5.496 ( -2.898 1.883 1.447) 3.747 5.904 ( -0.090 0.270 -2.220) 2.238 9.013 ( 1.564 -1.441 1.406) 2.549 10.030 ( -6.482 1.134 -1.218) 6.693 10.215 ( 1.635 4.639 0.197) 4.923 10.823 ( 5.807 -5.272 1.804) 8.048 11.077 ( 0.996 -3.523 2.120) 4.230 11.579 ( -4.314 5.168 0.114) 6.733 ======================= Grid point 34 (28/126) ======================= q-point: ( 0.63 -0.03 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.039 ( -2.114 2.405 -0.754) 3.290 1.199 ( 3.437 2.148 1.720) 4.403 1.325 ( 4.465 -0.894 0.423) 4.573 1.711 ( -3.200 -0.790 -1.759) 3.736 2.040 ( 1.789 -1.276 2.114) 3.049 2.436 ( 1.401 -1.387 0.367) 2.005 2.748 ( 6.050 1.388 -0.312) 6.215 2.950 ( 5.447 -2.214 0.290) 5.887 3.825 ( -5.535 2.109 -1.583) 6.131 4.353 ( -0.357 -1.939 0.645) 2.075 4.531 ( -3.079 -0.159 2.069) 3.713 4.681 ( 1.021 0.964 1.120) 1.796 5.163 ( 1.499 0.437 -1.702) 2.310 5.464 ( -1.883 0.201 -0.835) 2.069 5.901 ( -1.235 0.859 -0.407) 1.558 8.999 ( 0.528 -1.773 0.892) 2.053 9.938 ( -5.364 1.823 -2.067) 6.031 10.288 ( 0.023 0.101 1.325) 1.329 10.828 ( 3.674 -2.751 2.775) 5.363 11.073 ( 1.627 -0.337 -0.765) 1.829 11.530 ( -4.966 0.363 0.350) 4.992 ======================= Grid point 35 (29/126) ======================= q-point: (-0.37 -0.03 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.998 ( -1.760 -2.706 0.906) 3.353 1.255 ( 3.012 -1.827 -0.294) 3.535 1.411 ( 2.343 -1.051 -1.268) 2.864 1.640 ( -1.662 -1.640 -2.761) 3.616 2.012 ( 0.996 -3.639 -0.198) 3.779 2.423 ( 1.732 -3.354 -4.314) 5.733 2.872 ( 0.882 2.109 2.237) 3.198 3.059 ( 6.449 1.228 -1.348) 6.702 3.741 ( -5.013 0.618 2.096) 5.469 4.280 ( -0.527 -4.433 -3.348) 5.581 4.504 ( -1.492 2.003 0.575) 2.563 4.704 ( -0.285 1.721 3.516) 3.925 5.204 ( 1.240 0.778 0.600) 1.582 5.442 ( 0.093 -0.985 -1.058) 1.448 5.897 ( -1.641 1.847 1.154) 2.727 8.986 ( 0.221 0.294 -1.220) 1.274 9.885 ( -3.487 1.070 -0.875) 3.751 10.244 ( 0.230 -3.488 0.859) 3.599 10.868 ( 1.017 1.735 0.630) 2.108 11.084 ( -1.431 1.173 -2.177) 2.857 11.466 ( 0.130 -1.379 0.811) 1.605 ======================= Grid point 36 (30/126) ======================= q-point: (-0.16 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.419 ( -0.117 -8.672 -11.946) 14.762 0.637 ( 1.452 -14.381 -15.734) 21.366 0.870 ( -1.478 -19.077 -17.743) 26.095 1.527 ( 1.265 0.091 -2.909) 3.174 1.621 ( -0.784 -6.749 -0.583) 6.819 1.777 ( -0.004 -2.378 -5.210) 5.727 3.226 ( -0.407 7.113 3.256) 7.833 3.293 ( 0.736 0.916 3.036) 3.256 3.699 ( -0.365 -2.298 6.118) 6.546 4.068 ( 0.105 0.046 -6.021) 6.022 4.689 ( 0.648 2.967 0.339) 3.056 4.809 ( -0.929 -4.299 5.688) 7.190 5.292 ( 0.128 -1.570 0.086) 1.578 5.368 ( 0.134 4.783 -1.675) 5.070 6.061 ( -0.074 1.694 2.160) 2.745 9.188 ( -0.090 16.746 -16.841) 23.750 9.801 ( -0.446 -1.353 1.029) 1.758 10.069 ( 0.930 -4.760 4.200) 6.416 10.896 ( -0.324 -0.474 -4.583) 4.619 11.081 ( -0.380 -6.841 4.000) 7.934 11.484 ( 0.316 2.464 -0.039) 2.485 ======================= Grid point 38 (31/126) ======================= q-point: (-0.16 -0.04 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.769 ( 12.733 8.141 3.149) 15.438 0.850 ( 10.683 -0.218 -8.068) 13.389 1.273 ( 7.222 4.985 -3.279) 9.368 1.589 ( 1.630 4.088 -0.950) 4.503 1.737 ( 7.231 -0.907 -2.447) 7.688 1.953 ( 9.723 5.356 -11.320) 15.854 3.017 ( -9.339 -3.331 1.727) 10.064 3.236 ( -1.191 -4.878 1.948) 5.386 3.758 ( 0.407 3.069 3.397) 4.596 4.101 ( 2.703 1.209 -3.349) 4.470 4.632 ( -5.841 1.280 0.375) 5.991 4.753 ( 0.181 -5.810 1.399) 5.979 5.334 ( 0.783 1.176 2.030) 2.473 5.370 ( 1.254 1.925 -0.070) 2.299 6.008 ( -2.780 -0.430 1.962) 3.430 8.984 ( -3.283 -1.776 -6.829) 7.783 9.855 ( 1.683 2.750 1.331) 3.488 10.166 ( 3.114 1.192 0.571) 3.382 10.921 ( -1.794 2.230 -2.635) 3.890 11.067 ( -1.172 -2.390 0.179) 2.668 11.455 ( 0.739 -1.594 0.084) 1.759 ======================= Grid point 39 (32/126) ======================= q-point: (-0.16 -0.04 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.990 ( 3.567 0.323 -3.476) 4.991 1.093 ( 6.346 4.761 3.659) 8.736 1.331 ( -1.446 -1.897 0.168) 2.391 1.753 ( 4.888 3.591 2.906) 6.725 1.861 ( 6.626 -0.430 -3.025) 7.296 2.214 ( 5.973 2.926 -6.268) 9.139 2.771 ( -8.150 -3.877 -1.881) 9.219 3.084 ( -1.702 -6.504 1.674) 6.928 3.825 ( -0.303 3.745 -0.286) 3.768 4.224 ( 5.802 2.558 -1.411) 6.496 4.535 ( -5.454 1.707 0.350) 5.726 4.667 ( 0.518 -3.922 -0.262) 3.965 5.321 ( -2.886 -1.178 3.068) 4.374 5.457 ( 3.843 1.933 0.407) 4.321 5.949 ( -3.129 0.347 0.727) 3.231 8.944 ( 0.159 0.152 -2.284) 2.295 9.962 ( 2.217 4.224 0.785) 4.835 10.234 ( 2.239 0.325 0.006) 2.263 10.830 ( -6.301 -1.650 -1.174) 6.618 11.076 ( 3.218 -1.380 0.695) 3.570 11.480 ( 2.136 2.757 -0.817) 3.582 ======================= Grid point 40 (33/126) ======================= q-point: (-0.16 -0.04 0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.037 ( 1.396 0.913 -2.680) 3.157 1.191 ( -1.559 -3.488 0.137) 3.823 1.213 ( -0.466 -2.217 -0.123) 2.269 1.799 ( -0.269 -2.363 -1.182) 2.656 2.022 ( 6.879 2.336 3.441) 8.039 2.277 ( -0.081 -0.998 -2.600) 2.786 2.571 ( -3.832 -4.231 -4.459) 7.244 2.976 ( -0.238 -2.213 5.438) 5.875 3.879 ( -0.706 2.540 -2.812) 3.855 4.387 ( 4.780 1.754 0.864) 5.164 4.515 ( -1.872 3.191 -1.149) 3.874 4.628 ( 1.219 -0.972 -0.370) 1.602 5.197 ( -4.201 -3.443 1.688) 5.688 5.573 ( 3.170 2.221 1.509) 4.155 5.899 ( -2.751 0.391 -0.749) 2.877 8.970 ( 1.080 0.521 -0.460) 1.285 10.091 ( 3.047 2.679 -0.648) 4.108 10.263 ( -1.876 2.772 1.060) 3.511 10.685 ( -1.873 -3.962 -0.576) 4.421 11.067 ( 1.747 -4.094 1.327) 4.645 11.639 ( 2.153 7.071 -0.411) 7.403 ======================= Grid point 41 (34/126) ======================= q-point: (-0.16 -0.04 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.080 ( -0.566 -0.460 -1.181) 1.388 1.094 ( 1.059 1.800 -2.558) 3.302 1.185 ( 2.009 -3.491 -0.239) 4.035 1.747 ( -0.294 -1.212 -2.607) 2.890 2.083 ( -2.771 -0.700 4.797) 5.584 2.307 ( 6.549 -2.002 -5.814) 8.983 2.482 ( 0.002 0.117 -2.556) 2.559 2.958 ( 0.316 -0.656 8.392) 8.424 3.898 ( -1.237 1.441 -3.420) 3.912 4.420 ( -1.810 -0.322 0.594) 1.932 4.564 ( 2.864 0.000 0.303) 2.880 4.664 ( -0.030 0.409 -0.105) 0.423 5.097 ( -0.054 -0.128 0.334) 0.362 5.614 ( -2.697 0.441 0.959) 2.896 5.883 ( 0.485 0.956 -0.847) 1.366 8.988 ( 0.446 -0.376 0.043) 0.585 10.109 ( -3.145 -0.259 -2.006) 3.739 10.320 ( -0.930 4.589 2.103) 5.133 10.634 ( 5.251 -4.118 0.419) 6.686 11.019 ( 0.603 -2.373 0.892) 2.606 11.745 ( -2.694 2.882 -0.068) 3.946 ======================= Grid point 43 (35/126) ======================= q-point: (-0.16 -0.04 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.075 ( 0.954 -1.367 -1.164) 2.033 1.166 ( 0.030 -1.054 0.334) 1.106 1.222 ( 5.535 3.004 -0.619) 6.328 1.714 ( -3.946 0.589 -3.292) 5.172 2.017 ( 0.445 -3.173 3.406) 4.676 2.303 ( -0.711 -2.923 -3.968) 4.979 2.625 ( 9.098 3.139 -1.864) 9.803 2.955 ( 0.120 0.316 5.005) 5.016 3.889 ( -1.736 0.636 -2.467) 3.083 4.335 ( -4.000 -2.789 -0.413) 4.894 4.573 ( -1.430 -0.780 0.136) 1.635 4.653 ( 3.386 -1.836 0.382) 3.871 5.191 ( 2.945 4.405 1.636) 5.546 5.517 ( -5.120 -1.016 0.080) 5.221 5.931 ( 1.162 1.446 0.063) 1.856 8.972 ( -0.362 -1.149 -0.407) 1.272 10.031 ( -4.711 0.868 -1.829) 5.128 10.308 ( -1.782 -2.699 2.078) 3.844 10.743 ( 7.645 1.302 0.851) 7.802 11.011 ( 0.611 0.024 -0.478) 0.776 11.644 ( -6.655 -2.512 -0.037) 7.113 ======================= Grid point 44 (36/126) ======================= q-point: (-0.16 -0.04 -0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.031 ( -1.685 -4.722 1.505) 5.235 1.089 ( -1.153 -6.036 0.593) 6.174 1.341 ( 1.584 0.435 -0.944) 1.894 1.619 ( -5.497 -0.016 -2.039) 5.863 1.914 ( -0.822 -7.334 2.920) 7.936 2.204 ( -2.776 -5.235 -8.612) 10.454 2.880 ( 9.037 3.289 -0.629) 9.637 2.999 ( 1.103 4.217 0.601) 4.400 3.856 ( -1.811 -0.453 1.043) 2.138 4.182 ( -4.006 -3.568 -2.427) 5.888 4.561 ( -0.913 2.321 -0.133) 2.497 4.707 ( 5.290 -1.431 1.162) 5.602 5.304 ( -0.503 3.617 3.294) 4.918 5.417 ( -2.228 -1.352 -0.379) 2.634 5.975 ( 0.421 1.647 0.909) 1.928 8.948 ( 0.035 -0.286 -2.168) 2.187 9.957 ( -3.756 -0.405 -0.916) 3.888 10.206 ( -2.089 -2.945 1.417) 3.879 10.906 ( 2.869 3.271 1.377) 4.564 11.030 ( 1.817 -0.387 -2.877) 3.424 11.475 ( -3.478 -2.658 0.220) 4.383 ======================= Grid point 45 (37/126) ======================= q-point: (-0.16 -0.04 -0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.760 ( -8.367 -11.907 4.195) 15.145 0.886 ( 0.472 -13.920 -6.505) 15.372 1.266 ( -5.257 -6.099 -4.882) 9.417 1.537 ( -3.010 0.667 -2.444) 3.934 1.760 ( 0.047 -7.132 -0.647) 7.161 1.952 ( -5.319 -9.971 -11.676) 16.249 3.065 ( 2.022 6.611 2.187) 7.251 3.175 ( 5.611 4.122 0.750) 7.003 3.789 ( -2.779 -2.181 4.737) 5.910 4.083 ( -1.042 -1.298 -4.262) 4.576 4.617 ( -0.714 4.503 -0.400) 4.576 4.796 ( 5.348 -0.802 2.422) 5.925 5.310 ( -1.931 0.963 1.836) 2.834 5.369 ( -1.309 -1.218 0.278) 1.809 6.018 ( 0.364 2.061 1.855) 2.797 8.988 ( 1.823 3.139 -6.681) 7.603 9.869 ( -2.664 -1.895 0.114) 3.271 10.127 ( -1.392 -1.748 1.551) 2.720 10.936 ( -2.418 0.427 -2.403) 3.436 11.091 ( 2.793 1.176 -1.015) 3.196 11.436 ( 1.469 -0.225 1.033) 1.810 ======================= Grid point 46 (38/126) ======================= q-point: ( 0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.366 ( 3.336 19.514 -0.000) 19.797 0.423 ( 0.798 19.578 -0.000) 19.594 0.611 ( -1.664 29.904 -0.000) 29.950 1.504 ( -2.101 0.256 -0.000) 2.116 1.653 ( 1.450 3.406 -0.000) 3.702 1.711 ( -0.010 1.938 -0.000) 1.938 3.257 ( -0.050 -7.659 0.000) 7.659 3.322 ( -0.560 -1.400 0.000) 1.508 3.760 ( 0.578 2.049 -0.000) 2.129 4.000 ( -0.211 1.226 -0.000) 1.244 4.690 ( -0.959 -3.553 0.000) 3.680 4.911 ( 1.462 -1.111 0.000) 1.836 5.291 ( -0.292 1.862 -0.000) 1.885 5.303 ( -0.060 0.645 -0.000) 0.648 6.083 ( 0.043 -1.627 0.000) 1.628 8.934 ( 0.146 -0.724 0.000) 0.739 9.811 ( 0.093 1.343 -0.000) 1.346 10.118 ( -0.742 0.640 -0.000) 0.980 10.853 ( 0.233 1.103 -0.000) 1.128 11.179 ( 0.488 -3.082 0.000) 3.121 11.474 ( -0.248 0.447 -0.000) 0.511 ======================= Grid point 47 (39/126) ======================= q-point: ( 0.06 -0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.798 ( 2.663 14.961 -0.000) 15.196 0.871 ( 9.524 10.459 -0.000) 14.146 1.183 ( 7.679 12.978 -0.000) 15.079 1.515 ( 4.190 -0.318 0.000) 4.202 1.766 ( -0.086 8.901 -0.000) 8.901 1.823 ( 3.091 7.148 -0.000) 7.788 3.084 ( -1.900 -7.593 0.000) 7.827 3.183 ( -6.432 -4.421 -0.000) 7.805 3.839 ( 2.370 1.277 0.000) 2.692 4.037 ( 1.260 2.233 -0.000) 2.564 4.611 ( 1.100 -4.913 0.000) 5.034 4.820 ( -6.794 0.743 -0.000) 6.835 5.323 ( 2.187 0.328 0.000) 2.211 5.376 ( 2.329 0.367 0.000) 2.358 6.036 ( -0.489 -2.396 0.000) 2.445 8.917 ( -0.390 -0.225 -0.000) 0.450 9.870 ( 2.495 1.574 0.000) 2.950 10.143 ( 1.459 1.193 0.000) 1.885 10.914 ( 3.166 0.765 0.000) 3.257 11.084 ( -3.212 -3.013 -0.000) 4.404 11.447 ( -2.324 0.851 -0.000) 2.475 ======================= Grid point 48 (40/126) ======================= q-point: ( 0.06 -0.06 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.033 ( -1.667 7.448 -0.000) 7.633 1.109 ( 3.586 2.773 0.000) 4.534 1.329 ( -0.540 -0.616 0.000) 0.819 1.605 ( 4.574 -0.750 0.000) 4.635 1.987 ( -0.004 8.802 -0.000) 8.802 2.073 ( 6.546 7.019 -0.000) 9.598 2.870 ( -9.870 -3.671 -0.000) 10.531 3.006 ( -0.484 -3.847 0.000) 3.877 3.865 ( 0.262 -0.454 0.000) 0.524 4.160 ( 4.662 4.026 0.000) 6.160 4.560 ( 1.171 -2.371 0.000) 2.644 4.719 ( -5.922 1.769 -0.000) 6.180 5.338 ( 0.579 -4.258 0.000) 4.297 5.413 ( 2.389 1.459 0.000) 2.799 5.983 ( -0.555 -1.989 0.000) 2.065 8.927 ( 0.469 1.210 -0.000) 1.298 9.948 ( 3.614 0.012 0.000) 3.614 10.220 ( 2.268 2.989 -0.000) 3.752 10.928 ( -3.093 -3.668 0.000) 4.798 10.994 ( -0.886 1.282 -0.000) 1.558 11.477 ( 2.889 2.884 0.000) 4.082 ======================= Grid point 49 (41/126) ======================= q-point: ( 0.06 -0.06 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.063 ( -2.067 1.641 -0.000) 2.640 1.170 ( -0.801 1.531 -0.000) 1.728 1.214 ( -5.586 -3.637 -0.000) 6.665 1.681 ( 4.105 -0.626 0.000) 4.152 2.051 ( -1.813 2.637 -0.000) 3.200 2.264 ( 2.881 2.309 0.000) 3.692 2.607 ( -10.104 -2.238 -0.000) 10.349 3.005 ( 1.799 0.739 0.000) 1.945 3.861 ( 0.957 -0.996 0.000) 1.381 4.332 ( 4.379 3.211 0.000) 5.430 4.574 ( 1.572 1.000 0.000) 1.863 4.657 ( -3.972 1.827 -0.000) 4.372 5.207 ( -3.263 -5.051 0.000) 6.013 5.518 ( 5.406 0.972 0.000) 5.493 5.931 ( -1.276 -1.725 0.000) 2.145 8.968 ( 0.496 1.516 -0.000) 1.595 10.014 ( 4.530 -0.955 0.000) 4.630 10.329 ( 2.188 2.560 -0.000) 3.367 10.753 ( -8.425 -0.926 -0.000) 8.475 11.006 ( 0.245 0.177 0.000) 0.302 11.644 ( 6.534 2.617 0.000) 7.038 ======================= Grid point 50 (42/126) ======================= q-point: ( 0.06 -0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.060 ( -0.597 -0.746 0.000) 0.955 1.075 ( -1.462 0.491 -0.000) 1.543 1.181 ( -1.994 3.410 -0.000) 3.950 1.723 ( 0.372 1.635 -0.000) 1.677 2.123 ( 5.042 1.683 0.000) 5.316 2.261 ( -7.889 1.403 -0.000) 8.012 2.452 ( -1.089 -0.469 -0.000) 1.185 3.043 ( 0.465 0.019 0.000) 0.465 3.860 ( 1.098 -1.348 0.000) 1.738 4.426 ( 1.909 0.612 0.000) 2.005 4.566 ( -3.046 -0.426 -0.000) 3.076 4.663 ( -0.318 -0.203 -0.000) 0.377 5.101 ( 0.332 -0.053 0.000) 0.336 5.624 ( 2.691 0.272 0.000) 2.705 5.874 ( -0.368 -1.593 0.000) 1.635 8.988 ( -0.537 0.455 -0.000) 0.704 10.089 ( 3.049 0.431 0.000) 3.080 10.340 ( 1.360 -5.151 0.000) 5.328 10.638 ( -5.805 4.398 -0.000) 7.282 11.028 ( -0.498 2.721 -0.000) 2.766 11.744 ( 2.656 -2.923 0.000) 3.950 ======================= Grid point 52 (43/126) ======================= q-point: ( 0.06 -0.06 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.008 ( -1.372 -0.750 -0.000) 1.563 1.193 ( 3.585 4.565 -0.000) 5.805 1.210 ( -1.126 2.126 -0.000) 2.406 1.788 ( 0.011 3.779 -0.000) 3.779 2.050 ( -8.543 -3.261 -0.000) 9.144 2.267 ( 1.427 1.552 -0.000) 2.109 2.520 ( 4.221 3.879 0.000) 5.733 3.030 ( -0.891 0.550 -0.000) 1.047 3.848 ( 1.028 -2.089 0.000) 2.328 4.396 ( -6.134 -1.634 -0.000) 6.348 4.504 ( 3.013 -3.576 0.000) 4.676 4.624 ( -1.225 0.962 -0.000) 1.557 5.213 ( 4.736 3.723 0.000) 6.024 5.589 ( -3.905 -1.774 -0.000) 4.288 5.890 ( 3.624 -0.636 0.000) 3.680 8.965 ( -1.438 -0.690 -0.000) 1.595 10.083 ( -3.101 -1.609 -0.000) 3.494 10.276 ( 2.264 -3.964 0.000) 4.565 10.680 ( 1.607 3.745 -0.000) 4.075 11.081 ( -2.254 4.626 -0.000) 5.146 11.635 ( -2.202 -7.336 0.000) 7.659 ======================= Grid point 53 (44/126) ======================= q-point: ( 0.06 -0.06 -0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.951 ( -4.112 -1.393 -0.000) 4.342 1.130 ( -4.811 -3.817 -0.000) 6.141 1.334 ( 1.578 1.840 -0.000) 2.424 1.802 ( -8.794 4.554 -0.000) 9.903 1.825 ( -2.078 -8.431 0.000) 8.684 2.140 ( -10.587 -4.655 -0.000) 11.565 2.752 ( 9.538 4.855 0.000) 10.703 3.099 ( 1.157 6.298 -0.000) 6.404 3.819 ( 1.415 -3.046 0.000) 3.359 4.213 ( -6.451 -2.634 -0.000) 6.968 4.539 ( 6.156 -2.145 0.000) 6.519 4.664 ( -0.862 4.546 -0.000) 4.627 5.352 ( 3.459 1.236 0.000) 3.673 5.460 ( -4.473 -2.270 -0.000) 5.015 5.956 ( 3.725 -0.146 0.000) 3.728 8.922 ( -1.055 -0.712 -0.000) 1.273 9.969 ( -2.354 -3.540 0.000) 4.251 10.235 ( -1.867 -0.994 -0.000) 2.115 10.819 ( 6.483 1.239 0.000) 6.600 11.085 ( -4.203 1.792 -0.000) 4.569 11.471 ( -2.034 -2.805 0.000) 3.465 ======================= Grid point 54 (45/126) ======================= q-point: ( 0.06 -0.06 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.740 ( -12.854 -3.443 -0.000) 13.307 0.850 ( -10.419 -10.174 -0.000) 14.563 1.223 ( -14.174 -6.676 -0.000) 15.668 1.590 ( -1.977 -6.611 0.000) 6.900 1.713 ( -7.242 2.688 -0.000) 7.725 1.832 ( -8.518 -3.508 -0.000) 9.212 3.034 ( 10.240 3.678 0.000) 10.881 3.253 ( 1.301 5.382 -0.000) 5.537 3.791 ( 1.253 -2.673 0.000) 2.953 4.069 ( -4.191 -1.481 -0.000) 4.444 4.635 ( 6.513 -2.149 0.000) 6.858 4.767 ( -0.216 7.725 -0.000) 7.728 5.347 ( -3.075 -1.360 -0.000) 3.362 5.375 ( 0.627 -3.054 0.000) 3.118 6.028 ( 3.069 0.582 0.000) 3.124 8.912 ( 0.408 0.323 0.000) 0.521 9.868 ( -1.822 -2.521 0.000) 3.111 10.171 ( -2.131 -1.298 -0.000) 2.495 10.897 ( 0.980 -2.564 0.000) 2.745 11.075 ( 2.093 2.467 -0.000) 3.235 11.455 ( -0.890 2.385 -0.000) 2.545 ======================= Grid point 56 (46/126) ======================= q-point: ( 0.27 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.912 ( -0.881 9.085 -2.849) 9.562 1.093 ( 3.268 8.263 6.950) 11.281 1.349 ( -0.761 4.009 0.248) 4.088 1.559 ( -2.851 3.961 1.228) 5.033 1.920 ( -0.367 7.885 0.488) 7.909 2.125 ( 0.413 12.435 9.731) 15.795 2.909 ( 2.776 -6.629 -0.320) 7.194 3.222 ( -3.276 -2.563 -1.286) 4.354 3.746 ( 2.164 -0.480 -2.718) 3.507 4.135 ( -1.467 3.938 2.330) 4.805 4.526 ( 0.803 -4.047 0.904) 4.224 4.816 ( 1.638 -1.882 -3.398) 4.216 5.277 ( -1.920 -1.564 -1.315) 2.804 5.401 ( -0.293 2.640 0.489) 2.700 5.951 ( 0.809 -3.752 -1.252) 4.037 8.954 ( 0.187 -1.062 3.603) 3.761 9.854 ( 0.072 0.638 -0.702) 0.952 10.194 ( -1.319 3.311 0.182) 3.569 10.885 ( 1.447 -1.790 1.415) 2.702 11.056 ( -0.050 -1.547 1.132) 1.917 11.487 ( -0.503 1.026 -1.510) 1.894 ======================= Grid point 57 (47/126) ======================= q-point: ( 0.27 -0.07 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.031 ( 1.787 1.638 -2.164) 3.249 1.247 ( -1.365 4.897 0.913) 5.165 1.367 ( -1.140 0.380 2.313) 2.606 1.617 ( -0.736 3.881 0.165) 3.954 2.025 ( 0.307 4.113 -1.513) 4.394 2.326 ( -2.042 7.765 5.610) 9.795 2.883 ( 1.625 -2.317 0.495) 2.872 3.051 ( -7.749 -1.651 -0.334) 7.930 3.776 ( 3.561 -2.767 -1.387) 4.718 4.231 ( 0.826 6.535 1.781) 6.823 4.504 ( 1.938 -1.207 0.241) 2.296 4.773 ( -1.072 -2.070 -3.166) 3.931 5.215 ( -0.038 -3.201 -0.499) 3.240 5.430 ( -0.493 1.203 0.331) 1.341 5.909 ( 1.742 -3.114 -0.220) 3.575 8.965 ( 0.054 1.885 0.908) 2.093 9.871 ( 2.479 -1.442 0.584) 2.927 10.257 ( 0.703 3.388 -0.504) 3.496 10.882 ( 0.198 -0.344 -0.831) 0.921 11.047 ( 0.683 0.042 1.647) 1.783 11.488 ( -0.662 1.163 -1.210) 1.804 ======================= Grid point 58 (48/126) ======================= q-point: ( 0.27 -0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.048 ( 0.548 -1.148 -1.459) 1.936 1.235 ( -4.832 -1.923 -1.972) 5.561 1.321 ( -3.197 2.536 0.786) 4.155 1.683 ( 1.565 2.877 1.297) 3.522 2.089 ( -0.391 1.661 -2.920) 3.382 2.379 ( -2.367 4.361 5.343) 7.292 2.749 ( -8.114 -3.375 -0.608) 8.810 2.979 ( -1.369 1.737 -1.890) 2.910 3.790 ( 4.191 -3.396 1.730) 5.665 4.364 ( 0.415 4.566 -0.474) 4.609 4.556 ( 2.963 1.538 -0.701) 3.411 4.707 ( -1.620 -2.249 -1.334) 3.076 5.144 ( -0.582 -3.468 0.462) 3.547 5.458 ( 2.072 0.960 -0.061) 2.285 5.888 ( 1.254 -2.403 0.803) 2.827 9.012 ( -0.814 3.044 -0.426) 3.180 9.906 ( 4.803 -1.663 1.273) 5.240 10.309 ( 0.609 -0.878 -0.808) 1.339 10.877 ( -3.806 3.591 -2.262) 5.701 11.063 ( -1.253 2.093 0.447) 2.480 11.537 ( 4.494 -0.425 -0.401) 4.532 ======================= Grid point 59 (49/126) ======================= q-point: (-0.73 -0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.047 ( 0.293 0.071 -2.445) 2.464 1.111 ( -0.994 -0.460 -0.010) 1.095 1.332 ( -3.235 3.786 -0.444) 4.999 1.771 ( 1.220 2.563 0.371) 2.862 2.091 ( -1.016 1.383 -3.518) 3.914 2.444 ( -0.146 2.199 1.480) 2.654 2.546 ( -7.135 1.550 4.096) 8.372 2.992 ( -0.761 1.517 -3.175) 3.600 3.797 ( 3.617 -3.905 2.764) 5.997 4.417 ( -0.687 1.294 -1.176) 1.878 4.620 ( -0.849 -2.689 -0.832) 2.940 4.631 ( 0.055 0.437 -0.738) 0.860 5.092 ( 0.582 -0.350 1.558) 1.700 5.534 ( 3.629 -0.065 -2.313) 4.304 5.858 ( 0.110 -1.934 2.522) 3.180 9.033 ( -2.308 2.075 -0.720) 3.185 10.006 ( 6.913 0.092 1.114) 7.003 10.223 ( -1.707 -6.066 -0.423) 6.315 10.856 ( -7.224 4.810 -1.531) 8.813 11.116 ( -0.690 5.591 -1.855) 5.931 11.579 ( 4.107 -5.366 0.094) 6.758 ======================= Grid point 60 (50/126) ======================= q-point: ( 0.27 -0.07 -0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.038 ( -0.018 -0.392 -0.597) 0.714 1.209 ( 3.529 4.106 0.408) 5.430 1.324 ( -4.357 2.773 -0.271) 5.172 1.809 ( -0.241 -0.144 -1.268) 1.299 2.087 ( -1.446 -0.808 -4.290) 4.599 2.393 ( -5.188 4.581 1.904) 7.178 2.623 ( 0.713 5.298 4.746) 7.148 3.027 ( 0.702 3.361 -2.218) 4.087 3.775 ( 2.570 -4.562 2.035) 5.617 4.395 ( -0.437 -1.290 -0.712) 1.537 4.495 ( -5.245 -3.331 0.383) 6.225 4.662 ( 1.102 1.759 -0.189) 2.084 5.162 ( 4.288 1.400 -0.195) 4.515 5.554 ( 0.168 -2.100 -3.319) 3.931 5.836 ( 1.427 -1.261 3.030) 3.579 9.005 ( -2.998 0.661 -0.317) 3.086 10.039 ( -0.934 -7.044 -1.146) 7.197 10.169 ( 4.825 1.705 1.515) 5.337 10.805 ( -5.358 3.418 -0.090) 6.356 11.192 ( -2.528 3.046 -3.013) 4.975 11.500 ( 1.378 -5.739 0.692) 5.943 ======================= Grid point 61 (51/126) ======================= q-point: ( 0.27 -0.07 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.030 ( -0.670 -0.823 -0.096) 1.066 1.203 ( -7.596 0.883 0.236) 7.651 1.358 ( 0.571 2.459 1.521) 2.947 1.727 ( -3.515 -4.317 -1.929) 5.892 2.034 ( -4.076 0.817 0.438) 4.180 2.341 ( -9.157 1.306 3.425) 9.864 2.738 ( 3.196 4.282 2.410) 5.861 3.156 ( 2.816 4.312 -1.297) 5.311 3.732 ( 1.578 -3.123 -0.106) 3.501 4.288 ( -6.463 -3.143 0.958) 7.250 4.432 ( 2.989 0.616 0.847) 3.167 4.733 ( 1.535 2.649 -1.889) 3.597 5.259 ( 3.818 -0.511 -1.225) 4.043 5.479 ( -2.672 -2.137 -0.813) 3.517 5.870 ( 3.510 -0.289 0.457) 3.551 8.959 ( -1.869 0.091 1.045) 2.143 9.907 ( -0.714 -4.208 -0.940) 4.371 10.246 ( 0.169 0.166 0.797) 0.832 10.811 ( 0.173 2.647 0.963) 2.822 11.112 ( -2.485 -3.617 -1.229) 4.557 11.482 ( 0.021 1.221 -0.237) 1.244 ======================= Grid point 65 (52/126) ======================= q-point: (-0.52 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.995 ( 0.148 -1.198 -1.752) 2.128 1.298 ( 0.234 0.037 -0.694) 0.733 1.431 ( 0.075 -1.881 1.859) 2.646 1.667 ( -1.622 0.846 -3.293) 3.767 2.042 ( 0.657 -0.901 -0.607) 1.269 2.510 ( -0.092 2.493 -2.417) 3.473 2.849 ( 1.231 0.377 2.059) 2.428 3.124 ( -1.138 -1.173 0.987) 1.909 3.652 ( 0.253 -1.841 0.510) 1.927 4.347 ( 0.407 -0.743 -2.812) 2.937 4.459 ( 0.051 2.902 1.530) 3.281 4.667 ( 0.239 -0.301 -0.849) 0.931 5.204 ( -0.020 -1.668 1.826) 2.473 5.460 ( -0.569 -0.126 -0.825) 1.010 5.852 ( 0.149 -0.192 1.430) 1.450 9.014 ( 0.111 3.182 -1.213) 3.407 9.842 ( -1.203 -0.844 0.372) 1.516 10.255 ( 1.457 -1.697 0.021) 2.236 10.885 ( 0.441 3.223 -1.031) 3.412 11.078 ( -1.360 1.858 -0.701) 2.407 11.478 ( 0.485 -0.726 -0.742) 1.146 ======================= Grid point 66 (53/126) ======================= q-point: (-0.52 -0.08 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.965 ( 0.443 -2.056 -4.362) 4.843 1.221 ( -5.087 -4.553 -3.337) 7.599 1.360 ( 0.296 -2.019 -0.061) 2.042 1.680 ( 1.452 1.003 -2.945) 3.434 2.038 ( 0.905 -2.077 -3.485) 4.157 2.482 ( -2.661 -2.108 -6.402) 7.247 2.844 ( -2.992 1.967 2.095) 4.148 3.073 ( -2.522 0.849 3.575) 4.456 3.657 ( 4.902 -3.615 3.129) 6.848 4.328 ( 2.101 -2.848 -5.707) 6.716 4.531 ( -0.369 4.088 -0.149) 4.107 4.684 ( -0.145 0.488 1.244) 1.344 5.171 ( -0.225 -1.118 4.885) 5.017 5.441 ( -0.058 -0.861 -1.190) 1.470 5.871 ( 0.935 0.796 2.553) 2.833 9.093 ( -1.872 5.795 -3.252) 6.904 9.823 ( 2.643 -1.754 1.556) 3.533 10.234 ( 1.372 -4.227 0.034) 4.444 10.967 ( -1.311 6.154 -3.768) 7.334 11.110 ( -0.781 2.368 -1.837) 3.097 11.468 ( 0.778 -1.181 -0.391) 1.467 ======================= Grid point 67 (54/126) ======================= q-point: (-0.52 -0.08 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.962 ( -0.210 0.079 -7.188) 7.192 1.066 ( 1.488 -1.520 -2.691) 3.430 1.364 ( 1.392 -0.549 -0.828) 1.710 1.741 ( 1.923 0.721 -3.322) 3.906 1.982 ( 0.158 -3.573 -8.953) 9.641 2.419 ( 0.323 -0.170 -5.745) 5.757 2.829 ( -3.436 3.231 6.692) 8.187 3.069 ( -1.809 2.447 1.780) 3.526 3.673 ( 5.235 -5.269 4.288) 8.577 4.320 ( 2.218 -2.699 -6.436) 7.323 4.581 ( -1.676 2.026 1.320) 2.942 4.671 ( -0.846 0.667 0.535) 1.203 5.153 ( -0.104 -0.597 5.920) 5.951 5.434 ( 1.142 -0.835 -2.518) 2.889 5.898 ( 0.048 0.364 3.649) 3.667 9.131 ( -5.093 4.770 -3.586) 7.845 9.889 ( 5.837 -0.897 1.034) 5.996 10.137 ( -0.172 -5.527 0.823) 5.591 11.030 ( -5.669 4.446 -3.029) 7.816 11.150 ( 1.086 3.786 -4.739) 6.162 11.447 ( 0.525 -3.022 -0.008) 3.067 ======================= Grid point 68 (55/126) ======================= q-point: (-0.52 -0.08 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.961 ( 1.784 -0.364 -4.686) 5.027 1.211 ( 4.816 4.379 -1.275) 6.633 1.382 ( 1.694 -0.225 -0.187) 1.719 1.729 ( -0.714 -2.612 -6.169) 6.737 1.983 ( 2.730 0.568 -4.491) 5.287 2.483 ( 1.586 3.015 -6.147) 7.028 2.836 ( -1.997 2.626 5.655) 6.547 3.089 ( -0.556 2.334 1.745) 2.966 3.657 ( 3.428 -4.738 3.384) 6.756 4.311 ( 2.000 -1.690 -5.675) 6.250 4.543 ( -3.427 -0.008 1.148) 3.614 4.677 ( -0.991 0.449 1.819) 2.120 5.158 ( 1.304 0.488 3.765) 4.014 5.451 ( 1.482 -0.361 -2.684) 3.087 5.878 ( -1.087 -0.985 3.586) 3.875 9.087 ( -5.671 1.931 -2.959) 6.682 9.895 ( 1.132 -5.332 0.055) 5.451 10.144 ( 4.561 1.877 0.949) 5.022 10.961 ( -6.217 1.800 -2.011) 6.777 11.182 ( -2.917 -1.645 -3.570) 4.895 11.426 ( 1.994 0.496 -0.262) 2.071 ======================= Grid point 71 (56/126) ======================= q-point: ( 0.48 -0.08 -0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.979 ( -4.758 4.533 -2.315) 6.968 1.107 ( -5.717 -2.342 1.583) 6.377 1.354 ( 0.439 -2.387 0.550) 2.488 1.691 ( -0.152 4.958 5.037) 7.069 1.905 ( -4.546 -0.046 2.067) 4.994 2.342 ( -2.480 -0.268 5.906) 6.411 2.866 ( 2.735 -5.197 -2.927) 6.561 2.998 ( 4.561 -4.558 0.820) 6.500 3.821 ( -2.359 4.432 -2.743) 5.721 4.252 ( -2.593 3.066 5.000) 6.413 4.561 ( 2.066 0.487 -0.304) 2.144 4.681 ( -0.558 -3.386 -1.481) 3.737 5.230 ( 2.257 0.064 -4.404) 4.949 5.430 ( -1.600 1.779 1.110) 2.637 5.947 ( 0.924 0.036 -2.107) 2.301 8.998 ( 1.719 -1.104 2.889) 3.538 9.977 ( -1.665 3.942 1.070) 4.411 10.173 ( -2.535 1.809 -1.950) 3.674 10.894 ( 4.437 -3.241 0.182) 5.497 11.088 ( 0.065 -2.903 3.343) 4.429 11.472 ( -2.251 4.498 -0.017) 5.029 ======================= Grid point 72 (57/126) ======================= q-point: ( 0.48 -0.08 -0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.001 ( -3.720 5.436 -3.096) 7.279 1.075 ( 0.819 4.945 3.146) 5.918 1.335 ( 1.738 -1.355 0.710) 2.315 1.723 ( -3.992 1.812 -0.431) 4.405 1.939 ( 1.797 5.674 5.171) 7.884 2.332 ( -0.033 2.039 6.106) 6.438 2.805 ( 2.654 -5.508 0.847) 6.172 3.039 ( 6.544 -2.969 -2.795) 7.711 3.814 ( -5.022 2.164 -1.749) 5.741 4.275 ( -2.242 3.995 4.089) 6.141 4.532 ( -1.300 -3.793 0.112) 4.011 4.670 ( 2.707 0.085 0.003) 2.708 5.248 ( 1.225 -1.720 -4.564) 5.029 5.448 ( -1.511 2.636 -0.339) 3.057 5.929 ( -0.762 -1.703 -1.499) 2.393 8.997 ( 1.092 -1.768 3.105) 3.737 9.940 ( -5.325 1.802 -1.588) 5.842 10.236 ( 0.586 3.259 0.183) 3.316 10.864 ( 2.648 -6.100 2.538) 7.118 11.072 ( 0.952 0.893 0.500) 1.398 11.495 ( -2.906 2.247 0.590) 3.720 ======================= Grid point 74 (58/126) ======================= q-point: (-0.31 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.755 ( 0.024 -5.762 -8.784) 10.505 1.085 ( -0.051 -8.755 -7.588) 11.586 1.255 ( -0.591 -5.536 -2.106) 5.952 1.594 ( 0.561 0.821 -4.942) 5.041 1.823 ( 0.857 -7.205 -5.448) 9.073 2.136 ( -0.362 -11.041 -14.940) 18.580 3.009 ( -0.859 6.694 3.913) 7.801 3.203 ( 0.960 0.712 4.779) 4.926 3.638 ( -0.482 -3.104 6.061) 6.827 4.170 ( 0.226 -0.178 -5.173) 5.181 4.619 ( 0.052 3.702 -0.027) 3.702 4.761 ( -0.788 -0.159 4.051) 4.130 5.247 ( 0.794 0.762 4.458) 4.592 5.377 ( 0.164 -1.633 -1.845) 2.470 5.966 ( -0.388 2.466 3.239) 4.089 9.165 ( 0.062 9.348 -7.734) 12.133 9.808 ( -1.612 -1.741 1.422) 2.766 10.110 ( 2.271 -4.876 1.402) 5.559 10.983 ( -0.505 2.335 -5.366) 5.874 11.136 ( -1.606 1.297 -3.281) 3.876 11.438 ( 1.390 -0.053 1.513) 2.055 ======================= Grid point 75 (59/126) ======================= q-point: (-0.31 -0.09 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.749 ( 0.786 0.235 -15.469) 15.491 0.857 ( 3.493 -4.671 -9.903) 11.493 1.231 ( 6.366 -5.788 -3.853) 9.427 1.634 ( -0.122 -0.494 -5.769) 5.791 1.709 ( 2.866 -3.113 -6.813) 8.020 2.026 ( 7.731 -7.561 -14.498) 18.087 3.093 ( -4.213 4.914 5.905) 8.761 3.192 ( -1.675 0.834 4.750) 5.106 3.608 ( 3.847 -3.496 7.222) 8.898 4.176 ( -0.380 0.276 -5.521) 5.541 4.677 ( -1.496 0.717 1.285) 2.098 4.722 ( 0.558 0.665 2.625) 2.765 5.262 ( -0.183 -0.197 5.017) 5.024 5.366 ( -0.123 -0.120 -1.264) 1.276 5.996 ( -1.112 1.363 3.332) 3.768 9.289 ( -9.654 9.489 -8.552) 16.012 9.803 ( 3.119 -0.960 1.355) 3.533 10.044 ( 2.677 -5.277 3.008) 6.638 11.033 ( 0.519 -0.075 -7.323) 7.342 11.099 ( 1.187 0.083 -3.255) 3.465 11.451 ( -2.211 1.116 0.776) 2.595 ======================= Grid point 78 (60/126) ======================= q-point: (-0.31 -0.09 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.057 ( 0.538 1.939 0.147) 2.018 1.182 ( 4.835 -1.078 0.297) 4.963 1.309 ( -0.951 -4.858 -1.149) 5.082 1.751 ( 1.106 3.628 2.633) 4.617 2.014 ( 1.614 -2.618 -0.739) 3.163 2.378 ( 2.763 -1.829 -4.654) 5.713 2.726 ( -2.184 -3.517 -2.928) 5.071 2.987 ( -2.021 -7.306 3.599) 8.391 3.836 ( 0.093 5.564 -0.520) 5.589 4.344 ( 2.374 1.175 -0.229) 2.659 4.486 ( -0.331 3.012 -2.390) 3.860 4.672 ( -0.094 -1.819 -0.039) 1.821 5.204 ( -2.492 -1.808 2.524) 3.981 5.490 ( 1.398 2.073 1.847) 3.109 5.899 ( -1.107 1.123 -0.547) 1.669 8.980 ( -0.016 -0.104 -1.122) 1.127 9.977 ( 1.972 5.734 1.923) 6.361 10.263 ( -0.908 -0.434 -1.337) 1.673 10.782 ( -1.632 -3.470 -2.015) 4.332 11.097 ( 1.602 -1.707 1.836) 2.975 11.522 ( 0.444 5.014 -0.525) 5.061 ======================= Grid point 79 (61/126) ======================= q-point: ( 0.69 -0.09 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.082 ( -2.232 2.636 -1.564) 3.792 1.146 ( -2.451 -2.675 -0.889) 3.735 1.249 ( 3.457 -3.640 0.880) 5.097 1.812 ( -0.726 1.494 -1.250) 2.079 1.977 ( 0.618 -1.495 5.490) 5.723 2.406 ( 1.489 0.918 -1.870) 2.560 2.627 ( 0.802 -5.338 -6.082) 8.132 2.855 ( 2.112 -5.431 6.122) 8.452 3.909 ( -1.741 3.590 -2.402) 4.657 4.388 ( -0.208 1.281 2.003) 2.387 4.559 ( 2.016 1.430 -0.543) 2.531 4.646 ( -0.742 -0.208 -0.033) 0.771 5.128 ( -0.438 -2.062 -0.784) 2.250 5.546 ( -1.612 3.120 2.054) 4.069 5.901 ( 0.089 0.062 -1.799) 1.802 8.990 ( 0.809 -0.233 0.389) 0.927 10.120 ( -0.842 4.131 1.469) 4.465 10.208 ( -2.329 1.806 -1.849) 3.479 10.721 ( 3.936 -5.196 0.042) 6.519 11.057 ( 0.980 -3.893 2.114) 4.537 11.645 ( -2.049 6.972 -0.118) 7.268 ======================= Grid point 80 (62/126) ======================= q-point: ( 0.69 -0.09 -0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.083 ( -1.920 2.452 -1.400) 3.415 1.150 ( 1.268 2.915 -0.927) 3.312 1.239 ( 4.099 -3.819 1.071) 5.704 1.779 ( -3.443 -0.010 -3.166) 4.678 1.990 ( 2.727 -1.397 4.014) 5.050 2.436 ( -1.092 -0.623 0.566) 1.379 2.619 ( 6.672 -0.235 -5.115) 8.411 2.850 ( 4.715 -2.372 5.308) 7.486 3.913 ( -3.361 1.801 -2.174) 4.389 4.372 ( -1.615 -0.680 0.438) 1.807 4.583 ( -1.203 -1.424 1.559) 2.430 4.650 ( 1.093 1.495 0.902) 2.059 5.128 ( 2.083 0.182 -1.095) 2.361 5.526 ( -4.114 0.815 -0.257) 4.202 5.911 ( 0.258 0.504 -0.477) 0.740 8.991 ( 0.323 -0.799 0.490) 0.992 10.054 ( -6.199 1.355 -2.503) 6.822 10.281 ( 0.658 1.320 1.985) 2.473 10.732 ( 5.914 -3.097 1.873) 6.934 11.031 ( 2.099 -1.202 -0.059) 2.420 11.650 ( -6.470 1.868 0.107) 6.735 ======================= Grid point 81 (63/126) ======================= q-point: (-0.31 -0.09 -0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.048 ( -3.064 -1.817 1.120) 3.734 1.190 ( 3.011 -2.636 -0.393) 4.021 1.336 ( 5.097 1.309 -0.109) 5.263 1.697 ( -4.080 -0.572 -3.864) 5.648 1.990 ( 1.557 -3.780 0.688) 4.145 2.390 ( 1.246 -2.690 -3.709) 4.748 2.805 ( 5.968 3.593 2.451) 7.385 2.937 ( 5.492 1.239 -0.341) 5.640 3.845 ( -5.117 -0.085 0.570) 5.149 4.305 ( -1.973 -2.760 -2.798) 4.397 4.534 ( -1.738 0.651 0.606) 1.953 4.691 ( 1.775 -0.143 2.008) 2.684 5.186 ( 0.925 1.924 1.772) 2.774 5.456 ( -1.949 -0.992 -1.377) 2.584 5.924 ( -0.850 1.358 1.141) 1.967 8.982 ( 0.133 -0.050 -0.875) 0.886 9.973 ( -5.228 1.460 -2.015) 5.790 10.245 ( -0.343 -3.932 2.059) 4.452 10.825 ( 3.544 2.197 1.430) 4.409 11.078 ( 2.283 0.639 -2.441) 3.403 11.515 ( -5.459 -1.747 0.283) 5.738 ======================= Grid point 83 (64/126) ======================= q-point: (-0.10 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.422 ( -0.000 -0.000 -21.196) 21.196 0.422 ( -0.000 -0.000 -21.196) 21.196 0.573 ( -0.000 -0.000 -29.090) 29.090 1.527 ( -0.000 -0.000 -3.477) 3.477 1.527 ( -0.000 -0.000 -3.477) 3.477 1.770 ( -0.000 -0.000 -1.859) 1.859 3.301 ( 0.000 0.000 3.331) 3.331 3.301 ( 0.000 0.000 3.331) 3.331 3.676 ( 0.000 0.000 8.155) 8.155 4.075 ( -0.000 -0.000 -6.651) 6.651 4.718 ( 0.000 0.000 0.947) 0.947 4.718 ( 0.000 0.000 0.947) 0.947 5.275 ( -0.000 -0.000 -0.252) 0.252 5.461 ( 0.000 0.000 3.508) 3.508 6.080 ( 0.000 0.000 1.976) 1.976 9.749 ( -0.000 -0.000 -0.441) 0.441 9.786 ( 0.000 0.000 1.042) 1.042 9.786 ( 0.000 0.000 1.042) 1.042 10.891 ( -0.000 -0.000 -5.237) 5.237 10.891 ( -0.000 -0.000 -5.237) 5.237 11.530 ( 0.000 0.000 0.697) 0.697 ======================= Grid point 85 (65/126) ======================= q-point: (-0.10 -0.10 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.913 ( 3.995 6.226 -3.924) 8.374 0.947 ( 8.496 8.651 5.573) 13.345 1.333 ( 1.540 1.382 -1.280) 2.433 1.629 ( 6.292 -0.363 -0.767) 6.349 1.778 ( 2.288 5.654 -0.714) 6.141 2.082 ( 7.313 7.155 -11.487) 15.383 2.946 ( -9.030 -3.677 0.607) 9.769 3.113 ( -1.478 -6.872 0.748) 7.068 3.823 ( 0.724 2.883 2.536) 3.907 4.130 ( 3.769 1.893 -3.000) 5.176 4.624 ( -1.239 -3.457 0.978) 3.801 4.683 ( -4.465 0.333 -0.214) 4.483 5.347 ( 0.758 -0.427 3.343) 3.454 5.394 ( 1.987 0.861 -0.011) 2.166 5.998 ( -1.784 -0.774 1.524) 2.471 8.955 ( -1.235 -0.987 -4.271) 4.555 9.918 ( 2.359 3.211 0.344) 4.000 10.177 ( 3.225 0.383 0.957) 3.386 10.953 ( -4.012 -0.380 -0.504) 4.061 11.027 ( 0.105 -0.885 -1.598) 1.830 11.439 ( 1.633 0.519 -0.325) 1.744 ======================= Grid point 86 (66/126) ======================= q-point: (-0.10 -0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.023 ( -0.257 2.816 -1.860) 3.384 1.153 ( 3.250 1.349 1.563) 3.851 1.284 ( -3.925 -2.917 -0.063) 4.890 1.745 ( 6.257 -2.212 -2.297) 7.023 1.931 ( 1.577 5.373 2.885) 6.299 2.258 ( 2.356 1.922 -3.895) 4.941 2.695 ( -8.737 -3.940 -2.852) 9.999 2.986 ( -0.695 -3.219 2.854) 4.358 3.880 ( 0.630 1.681 -1.510) 2.346 4.278 ( 5.680 2.964 -1.121) 6.504 4.568 ( -1.424 0.733 0.295) 1.629 4.621 ( -2.126 0.081 -0.223) 2.139 5.273 ( -3.260 -3.646 2.664) 5.570 5.491 ( 4.668 1.595 0.457) 4.954 5.950 ( -2.139 -0.434 0.410) 2.221 8.953 ( 0.572 0.741 -1.248) 1.560 10.027 ( 3.448 1.836 -0.900) 4.008 10.252 ( 2.234 2.069 1.496) 3.392 10.788 ( -7.455 -2.584 -0.099) 7.890 11.034 ( 1.488 -2.169 -0.281) 2.645 11.566 ( 4.959 5.061 -0.392) 7.096 ======================= Grid point 87 (67/126) ======================= q-point: (-0.10 -0.10 0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.067 ( 0.482 1.538 -2.321) 2.826 1.128 ( -3.566 -1.983 -1.442) 4.328 1.170 ( 0.076 -2.101 -0.595) 2.185 1.752 ( 0.064 -1.699 -2.834) 3.305 2.063 ( 4.687 1.508 4.435) 6.627 2.276 ( -3.151 0.905 -4.620) 5.665 2.507 ( -2.816 -2.286 -3.155) 4.807 2.954 ( 0.068 -0.298 8.094) 8.100 3.908 ( 0.194 0.423 -3.308) 3.340 4.410 ( 3.121 0.690 0.419) 3.223 4.554 ( -2.166 0.999 0.214) 2.395 4.645 ( 1.648 1.955 -0.488) 2.603 5.129 ( -2.913 -3.077 0.999) 4.354 5.607 ( 3.283 1.144 0.631) 3.533 5.897 ( -1.827 -0.478 -0.367) 1.924 8.980 ( 0.417 0.484 -0.161) 0.659 10.109 ( 2.730 -0.055 -2.025) 3.400 10.335 ( 0.392 3.036 2.647) 4.047 10.614 ( -3.935 -2.411 -0.200) 4.619 11.010 ( 0.325 -1.403 0.671) 1.588 11.743 ( 2.894 3.043 -0.112) 4.201 ======================= Grid point 92 (68/126) ======================= q-point: ( 0.11 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.713 ( 1.939 16.030 -0.000) 16.147 0.762 ( 2.043 14.899 -0.000) 15.039 1.116 ( -2.169 20.608 -0.000) 20.722 1.501 ( -2.341 -0.045 -0.000) 2.341 1.758 ( 1.397 7.795 -0.000) 7.920 1.799 ( -0.222 7.373 -0.000) 7.376 3.083 ( 1.300 -9.536 0.000) 9.624 3.285 ( -2.507 -2.381 -0.000) 3.457 3.781 ( 2.095 0.128 0.000) 2.098 4.042 ( -1.142 3.031 -0.000) 3.239 4.605 ( -0.650 -4.849 0.000) 4.892 4.884 ( 2.017 -1.596 0.000) 2.572 5.308 ( -1.637 -0.179 -0.000) 1.647 5.340 ( 0.545 2.832 -0.000) 2.884 6.036 ( 0.293 -3.199 0.000) 3.212 8.919 ( 0.234 -0.622 0.000) 0.665 9.841 ( 0.052 1.499 -0.000) 1.500 10.141 ( -1.211 1.901 -0.000) 2.254 10.875 ( 0.531 0.811 -0.000) 0.970 11.105 ( 0.567 -4.090 0.000) 4.129 11.486 ( -0.295 0.815 -0.000) 0.867 ======================= Grid point 93 (69/126) ======================= q-point: ( 0.11 -0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.013 ( 4.334 4.838 -0.000) 6.495 1.056 ( 1.392 10.769 -0.000) 10.859 1.329 ( -0.370 2.872 -0.000) 2.896 1.540 ( 2.197 3.098 -0.000) 3.798 1.945 ( 1.957 7.577 -0.000) 7.826 2.022 ( 0.645 13.004 -0.000) 13.020 2.949 ( 0.809 -5.622 0.000) 5.680 3.106 ( -8.373 -3.377 -0.000) 9.029 3.838 ( 2.792 -1.377 0.000) 3.113 4.101 ( 1.111 4.482 -0.000) 4.618 4.536 ( 1.175 -2.787 0.000) 3.025 4.824 ( -4.226 -0.343 -0.000) 4.240 5.293 ( 2.273 -3.043 0.000) 3.798 5.399 ( 0.255 1.621 -0.000) 1.641 5.979 ( 0.742 -3.371 0.000) 3.451 8.921 ( 0.147 0.872 -0.000) 0.884 9.884 ( 2.627 -0.212 0.000) 2.635 10.189 ( 0.746 3.502 -0.000) 3.580 10.909 ( 2.108 -1.132 0.000) 2.393 11.038 ( -0.921 -1.424 0.000) 1.696 11.473 ( -1.959 1.590 -0.000) 2.523 ======================= Grid point 94 (70/126) ======================= q-point: ( 0.11 -0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.083 ( 0.522 -0.735 0.000) 0.901 1.206 ( -2.553 6.113 -0.000) 6.624 1.304 ( -3.224 -1.743 -0.000) 3.666 1.613 ( 1.753 1.599 0.000) 2.373 2.096 ( 0.136 2.834 -0.000) 2.837 2.206 ( 0.230 6.370 -0.000) 6.374 2.809 ( -9.343 -2.774 -0.000) 9.746 2.977 ( 0.457 0.410 0.000) 0.613 3.834 ( 1.863 -2.515 0.000) 3.130 4.257 ( 3.190 5.758 -0.000) 6.583 4.539 ( 1.827 0.146 0.000) 1.833 4.741 ( -4.147 0.293 -0.000) 4.158 5.241 ( 0.188 -5.389 0.000) 5.392 5.436 ( 2.286 1.040 0.000) 2.511 5.936 ( 0.700 -2.756 0.000) 2.843 8.960 ( 0.301 2.266 -0.000) 2.285 9.928 ( 4.082 -1.692 0.000) 4.419 10.289 ( 1.749 3.381 -0.000) 3.807 10.876 ( -3.261 -1.204 -0.000) 3.476 11.019 ( -1.425 1.422 -0.000) 2.013 11.527 ( 4.339 1.864 0.000) 4.722 ======================= Grid point 95 (71/126) ======================= q-point: ( 0.11 -0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.064 ( -0.345 -0.301 -0.000) 0.458 1.150 ( -5.182 -2.791 -0.000) 5.886 1.242 ( -3.867 4.876 -0.000) 6.223 1.701 ( 2.044 2.631 -0.000) 3.332 2.089 ( -1.691 1.698 -0.000) 2.396 2.316 ( 1.335 3.342 -0.000) 3.599 2.568 ( -9.898 -2.036 -0.000) 10.105 3.021 ( 1.533 0.664 0.000) 1.671 3.827 ( 2.250 -2.435 0.000) 3.315 4.388 ( 1.533 2.525 -0.000) 2.954 4.604 ( 0.672 1.591 -0.000) 1.727 4.673 ( -1.999 -0.393 -0.000) 2.037 5.120 ( -1.668 -3.523 0.000) 3.899 5.538 ( 5.151 1.132 0.000) 5.274 5.887 ( -0.399 -2.735 0.000) 2.764 9.000 ( -0.692 1.811 -0.000) 1.939 9.996 ( 5.632 -0.597 0.000) 5.664 10.327 ( 0.345 -3.058 0.000) 3.078 10.781 ( -7.780 3.880 -0.000) 8.693 11.039 ( -0.721 3.265 -0.000) 3.344 11.652 ( 6.182 -1.861 0.000) 6.457 ======================= Grid point 96 (72/126) ======================= q-point: ( 0.11 -0.11 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.044 ( -2.088 -0.338 -0.000) 2.115 1.122 ( 2.671 3.720 -0.000) 4.580 1.262 ( -3.567 4.192 -0.000) 5.504 1.776 ( 0.488 3.141 -0.000) 3.179 2.154 ( 2.093 0.766 0.000) 2.228 2.294 ( -9.202 2.249 -0.000) 9.473 2.473 ( 1.694 3.372 -0.000) 3.774 3.039 ( 0.137 -0.213 0.000) 0.253 3.819 ( 1.971 -2.779 0.000) 3.407 4.428 ( 1.068 -0.763 0.000) 1.313 4.546 ( -5.332 -1.735 -0.000) 5.607 4.644 ( -0.589 -0.644 0.000) 0.873 5.128 ( 3.711 2.209 0.000) 4.319 5.621 ( 1.089 -0.697 0.000) 1.293 5.836 ( 1.403 -2.139 0.000) 2.558 8.997 ( -1.870 0.476 -0.000) 1.930 10.108 ( 2.601 1.379 0.000) 2.944 10.209 ( 1.574 -7.544 0.000) 7.706 10.731 ( -5.945 4.532 -0.000) 7.476 11.117 ( -1.399 5.957 -0.000) 6.119 11.638 ( 1.775 -7.475 0.000) 7.683 ======================= Grid point 97 (73/126) ======================= q-point: ( 0.11 -0.11 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.011 ( -2.048 0.780 -0.000) 2.191 1.224 ( -4.881 -0.412 -0.000) 4.899 1.281 ( 3.229 3.999 -0.000) 5.140 1.826 ( 0.400 -1.501 0.000) 1.553 2.002 ( -9.710 -0.087 -0.000) 9.710 2.295 ( -4.770 1.107 -0.000) 4.897 2.612 ( 4.249 5.229 -0.000) 6.738 3.075 ( 1.264 4.229 -0.000) 4.414 3.792 ( 1.523 -3.422 0.000) 3.746 4.350 ( -7.529 -3.128 -0.000) 8.153 4.440 ( 3.872 -2.449 0.000) 4.581 4.674 ( -0.093 3.771 -0.000) 3.772 5.268 ( 5.021 1.621 0.000) 5.277 5.544 ( -3.850 -2.807 -0.000) 4.765 5.874 ( 4.445 -0.855 0.000) 4.527 8.953 ( -2.221 -0.449 -0.000) 2.266 10.013 ( -2.211 -5.027 0.000) 5.492 10.236 ( 2.263 -0.438 0.000) 2.305 10.746 ( 0.314 3.097 -0.000) 3.113 11.161 ( -3.615 2.085 -0.000) 4.173 11.499 ( -0.626 -4.916 0.000) 4.956 ======================= Grid point 98 (74/126) ======================= q-point: ( 0.11 -0.11 -0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.951 ( -7.462 1.157 -0.000) 7.552 1.031 ( -9.100 -5.331 -0.000) 10.547 1.355 ( -1.099 0.307 -0.000) 1.141 1.662 ( -4.769 -7.811 0.000) 9.152 1.886 ( -9.261 3.700 -0.000) 9.973 2.053 ( -13.480 -3.731 -0.000) 13.987 2.843 ( 8.816 4.306 0.000) 9.811 3.219 ( 2.215 4.703 -0.000) 5.199 3.762 ( 1.478 -2.010 0.000) 2.495 4.162 ( -5.429 -2.701 -0.000) 6.064 4.512 ( 5.760 -0.528 0.000) 5.784 4.768 ( 0.345 5.578 -0.000) 5.589 5.342 ( 2.677 -2.229 0.000) 3.483 5.415 ( -3.804 -1.860 -0.000) 4.234 5.954 ( 4.412 0.087 0.000) 4.413 8.915 ( -0.853 -0.030 -0.000) 0.854 9.899 ( -1.268 -3.221 0.000) 3.462 10.214 ( -2.126 -1.247 -0.000) 2.465 10.842 ( 3.596 1.302 0.000) 3.824 11.078 ( -1.823 -1.945 0.000) 2.666 11.474 ( -0.896 2.186 -0.000) 2.363 ======================= Grid point 101 (75/126) ======================= q-point: ( 0.32 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.014 ( -0.223 2.208 -1.694) 2.792 1.237 ( 1.903 6.205 2.397) 6.919 1.380 ( -0.061 0.414 1.866) 1.913 1.654 ( -2.951 4.829 -0.919) 5.733 2.032 ( -0.699 3.154 -0.202) 3.237 2.352 ( -0.378 10.595 4.542) 11.534 2.821 ( 4.106 -2.525 1.405) 5.021 3.170 ( -3.298 -2.704 -0.632) 4.312 3.718 ( 1.718 -2.437 -1.760) 3.462 4.239 ( -1.618 6.722 1.709) 7.122 4.463 ( 2.166 -2.413 0.626) 3.303 4.770 ( 1.148 -2.831 -3.598) 4.720 5.235 ( -1.666 -2.896 -0.027) 3.341 5.447 ( -1.212 2.031 -0.009) 2.365 5.878 ( 1.152 -3.499 -0.060) 3.684 8.963 ( 0.175 1.960 1.073) 2.241 9.855 ( -0.963 -0.500 -0.242) 1.112 10.249 ( 0.204 1.935 0.216) 1.958 10.858 ( 2.089 -0.101 0.367) 2.123 11.051 ( -1.784 0.883 0.428) 2.036 11.502 ( 0.066 0.387 -1.277) 1.336 ======================= Grid point 102 (76/126) ======================= q-point: ( 0.32 -0.12 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.040 ( 0.295 0.116 -2.110) 2.134 1.304 ( -1.760 0.747 -1.802) 2.627 1.368 ( -1.708 -0.316 2.317) 2.896 1.685 ( -1.781 3.231 -1.520) 3.991 2.070 ( 1.598 1.094 -0.947) 2.156 2.459 ( -4.782 5.697 2.955) 8.003 2.839 ( -0.583 -2.474 0.349) 2.566 3.039 ( -4.785 0.094 -0.257) 4.793 3.706 ( 4.099 -4.319 0.209) 5.959 4.364 ( -0.374 6.342 -0.201) 6.356 4.494 ( 3.363 0.209 -0.385) 3.392 4.720 ( 0.145 -3.060 -2.621) 4.032 5.151 ( -0.523 -3.368 1.785) 3.847 5.450 ( -0.833 0.963 -0.151) 1.283 5.855 ( 1.905 -2.313 0.860) 3.118 9.027 ( -0.606 4.501 -0.593) 4.580 9.837 ( 2.045 -1.930 0.774) 2.916 10.289 ( 1.468 -0.597 -0.351) 1.623 10.916 ( -0.469 4.040 -1.838) 4.463 11.069 ( 0.251 2.294 0.572) 2.377 11.498 ( -0.015 -0.133 -1.058) 1.067 ======================= Grid point 103 (77/126) ======================= q-point: (-0.68 -0.12 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.047 ( -0.250 1.198 -3.820) 4.011 1.170 ( -4.744 -3.817 -1.909) 6.381 1.371 ( -0.597 1.874 -0.598) 2.056 1.745 ( 0.980 3.398 -1.259) 3.754 2.114 ( -0.229 1.084 -3.242) 3.427 2.452 ( -2.397 2.947 3.171) 4.948 2.695 ( -6.866 -1.634 0.852) 7.109 3.011 ( -1.276 1.288 0.007) 1.814 3.712 ( 5.137 -4.690 2.189) 7.292 4.436 ( -0.677 2.539 -2.460) 3.600 4.572 ( 2.947 -0.936 -1.729) 3.543 4.662 ( -1.020 -1.181 0.231) 1.578 5.090 ( 0.038 -2.187 2.814) 3.564 5.478 ( 1.788 0.971 -1.609) 2.594 5.847 ( 0.970 -1.650 2.303) 2.994 9.084 ( -2.939 4.410 -1.199) 5.434 9.881 ( 5.637 -0.816 1.031) 5.789 10.244 ( -0.331 -5.308 -0.175) 5.322 10.978 ( -4.692 5.920 -2.512) 7.961 11.126 ( -0.395 4.536 -1.348) 4.748 11.507 ( 2.687 -2.554 -0.243) 3.715 ======================= Grid point 104 (78/126) ======================= q-point: (-0.68 -0.12 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.049 ( -1.428 -0.003 -4.096) 4.337 1.142 ( 3.017 3.431 -0.044) 4.569 1.385 ( -1.615 1.536 -0.916) 2.409 1.813 ( 0.011 1.556 -1.833) 2.404 2.102 ( -0.986 -0.735 -4.833) 4.987 2.477 ( -2.300 3.079 -2.465) 4.566 2.631 ( -2.242 5.536 7.090) 9.271 3.019 ( 0.156 1.230 0.599) 1.377 3.710 ( 4.218 -4.977 2.012) 6.827 4.423 ( -2.111 -0.929 -1.631) 2.825 4.557 ( -0.047 -2.593 -1.417) 2.955 4.650 ( -0.682 0.978 0.257) 1.219 5.092 ( 2.747 0.044 2.314) 3.592 5.527 ( 2.102 -0.702 -3.626) 4.249 5.826 ( -0.012 -1.287 3.819) 4.030 9.078 ( -4.530 2.595 -1.120) 5.340 9.994 ( 5.646 -2.776 0.079) 6.292 10.119 ( -0.084 -2.827 0.678) 2.908 10.937 ( -7.622 3.472 -1.245) 8.468 11.230 ( -1.181 4.944 -3.490) 6.166 11.466 ( 1.796 -5.266 0.574) 5.593 ======================= Grid point 105 (79/126) ======================= q-point: ( 0.32 -0.12 -0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.034 ( -0.277 -0.066 -1.674) 1.698 1.274 ( 0.961 2.510 -0.063) 2.689 1.369 ( -2.239 1.742 1.158) 3.064 1.783 ( -2.467 -2.196 -2.758) 4.303 2.067 ( -0.082 -1.098 -1.887) 2.185 2.494 ( -6.240 4.561 0.068) 7.730 2.712 ( -0.005 4.137 3.901) 5.686 3.099 ( 3.045 3.273 -0.014) 4.470 3.689 ( 3.004 -3.811 0.514) 4.880 4.381 ( -1.164 -0.020 -0.418) 1.237 4.438 ( -5.005 -2.215 0.765) 5.526 4.694 ( 2.226 1.313 -1.769) 3.132 5.175 ( 4.631 0.032 0.746) 4.691 5.514 ( -0.726 -2.016 -2.252) 3.108 5.818 ( 1.605 -0.429 2.408) 2.925 9.020 ( -4.381 0.775 -0.484) 4.476 9.912 ( 0.272 -5.586 -0.400) 5.607 10.210 ( 3.363 2.288 0.709) 4.129 10.862 ( -5.177 2.465 -0.096) 5.734 11.168 ( -3.393 -4.479 -1.935) 5.943 11.470 ( 1.248 1.649 -0.436) 2.114 ======================= Grid point 110 (80/126) ======================= q-point: (-0.47 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( 0.174 -1.795 -5.404) 5.697 1.272 ( 0.918 -2.978 -1.634) 3.519 1.363 ( -1.187 -4.609 0.175) 4.763 1.682 ( -1.697 1.051 -5.998) 6.322 2.009 ( 1.800 -2.469 -2.946) 4.245 2.515 ( -0.151 -2.590 -8.162) 8.564 2.868 ( 0.481 1.825 2.782) 3.362 3.104 ( -0.609 -0.869 4.330) 4.458 3.605 ( -0.051 -3.130 3.264) 4.522 4.299 ( 0.571 -2.706 -5.589) 6.236 4.541 ( -0.374 4.369 0.661) 4.434 4.682 ( 0.172 1.349 1.881) 2.321 5.169 ( 0.471 -1.800 4.353) 4.734 5.445 ( -0.269 -1.246 -1.950) 2.329 5.864 ( -0.276 1.395 3.071) 3.384 9.111 ( 0.223 6.848 -3.420) 7.657 9.817 ( -2.149 -1.616 0.988) 2.865 10.192 ( 2.646 -4.549 0.286) 5.271 10.979 ( 0.077 5.938 -3.152) 6.723 11.135 ( -2.110 3.860 -2.251) 4.942 11.452 ( 1.260 -1.793 -0.621) 2.278 ======================= Grid point 111 (81/126) ======================= q-point: (-0.47 -0.13 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.954 ( 0.978 1.186 -9.321) 9.447 1.108 ( -5.029 -6.400 -4.322) 9.216 1.317 ( 3.164 -2.586 -0.012) 4.086 1.711 ( 0.812 2.266 -5.681) 6.170 1.975 ( 0.726 -4.195 -8.540) 9.542 2.411 ( 0.455 -4.857 -10.172) 11.281 2.897 ( -3.140 3.222 5.446) 7.064 3.084 ( 0.007 0.263 5.049) 5.056 3.573 ( 4.404 -4.951 5.241) 8.449 4.282 ( 1.499 -1.572 -5.507) 5.920 4.607 ( -0.841 3.389 0.612) 3.545 4.688 ( -0.850 -0.160 1.697) 1.905 5.151 ( 0.349 -0.874 6.585) 6.652 5.421 ( 0.302 -1.062 -2.418) 2.658 5.897 ( -0.065 1.694 3.602) 3.981 9.232 ( -4.620 8.324 -4.431) 10.501 9.793 ( 3.373 -1.169 1.465) 3.859 10.127 ( 1.413 -6.470 1.107) 6.714 11.092 ( -0.140 6.232 -5.312) 8.190 11.158 ( -2.908 2.231 -4.340) 5.681 11.441 ( 0.454 -1.257 0.116) 1.341 ======================= Grid point 112 (82/126) ======================= q-point: (-0.47 -0.13 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( -1.139 -0.988 -8.877) 9.004 1.103 ( 5.789 4.569 -3.838) 8.314 1.331 ( 3.472 -2.746 -0.108) 4.428 1.745 ( -0.959 -0.695 -7.179) 7.276 1.930 ( 2.571 -0.934 -8.867) 9.279 2.418 ( 4.938 -0.235 -10.140) 11.281 2.885 ( -3.320 2.587 6.910) 8.091 3.096 ( 0.051 0.370 4.464) 4.479 3.574 ( 4.977 -4.348 5.205) 8.412 4.278 ( 1.153 -1.422 -5.524) 5.820 4.607 ( -3.067 0.707 1.294) 3.403 4.690 ( 0.003 0.968 1.790) 2.035 5.143 ( 0.320 -0.330 6.123) 6.140 5.422 ( 1.294 -0.391 -2.912) 3.211 5.903 ( -1.369 0.079 3.925) 4.157 9.225 ( -8.406 4.431 -4.155) 10.371 9.852 ( 3.344 -3.453 0.777) 4.869 10.064 ( 3.630 -1.109 1.270) 4.002 11.083 ( -5.993 1.262 -4.419) 7.552 11.217 ( -0.019 1.995 -5.195) 5.565 11.405 ( -0.401 -0.698 0.292) 0.856 ======================= Grid point 116 (83/126) ======================= q-point: ( 0.53 -0.13 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.047 ( -2.130 1.918 -0.079) 2.867 1.115 ( -3.174 3.280 -1.642) 4.850 1.291 ( 2.696 -3.792 0.905) 4.740 1.785 ( -1.791 3.935 1.018) 4.442 1.915 ( -0.145 1.240 2.373) 2.682 2.340 ( -1.195 0.416 4.552) 4.725 2.746 ( 3.502 -6.203 1.303) 7.241 2.918 ( 5.459 -3.902 -3.401) 7.523 3.893 ( -2.918 2.754 -0.607) 4.058 4.317 ( -2.086 3.384 3.093) 5.037 4.568 ( -1.478 -0.332 0.465) 1.584 4.626 ( 0.967 -1.373 0.197) 1.691 5.209 ( 2.692 -2.156 -3.919) 5.221 5.484 ( -2.146 3.480 -0.066) 4.089 5.936 ( 0.144 -1.130 -1.159) 1.625 8.983 ( 0.402 -0.444 1.735) 1.836 10.041 ( -4.278 2.789 0.253) 5.113 10.224 ( -0.033 2.856 -1.194) 3.096 10.797 ( 4.038 -6.131 0.920) 7.398 11.046 ( 1.429 -1.047 1.128) 2.100 11.574 ( -4.591 5.114 0.405) 6.884 ======================= Grid point 119 (84/126) ======================= q-point: (-0.26 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.713 ( -0.492 1.657 -16.080) 16.173 0.890 ( 0.799 -10.516 -10.823) 15.112 1.130 ( -0.443 -7.399 -9.305) 11.896 1.619 ( 0.223 1.515 -6.833) 7.002 1.695 ( 0.051 -5.361 -7.333) 9.084 1.942 ( -0.061 -7.915 -13.309) 15.485 3.139 ( -0.235 6.125 6.046) 8.610 3.209 ( 0.314 0.059 6.032) 6.040 3.565 ( -0.138 -3.980 7.730) 8.695 4.181 ( 0.027 0.949 -5.626) 5.705 4.676 ( 0.195 1.996 0.990) 2.237 4.731 ( -0.323 -2.622 3.149) 4.110 5.260 ( 0.089 0.235 4.387) 4.394 5.370 ( 0.096 1.137 -0.425) 1.218 6.009 ( -0.073 1.858 3.305) 3.792 9.413 ( 0.163 16.447 -7.783) 18.196 9.776 ( -1.095 -1.390 1.532) 2.340 9.995 ( 1.144 -7.880 3.439) 8.673 11.014 ( -0.337 1.034 -7.753) 7.829 11.098 ( -0.204 -4.937 -4.865) 6.934 11.473 ( 0.323 3.041 1.079) 3.243 ======================= Grid point 123 (85/126) ======================= q-point: (-0.26 -0.14 0.59) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.083 ( 1.691 1.002 -1.584) 2.524 1.179 ( 2.254 -0.099 1.557) 2.742 1.218 ( -3.070 -3.846 -0.847) 4.994 1.819 ( 0.064 2.876 0.046) 2.877 1.955 ( 2.100 -2.650 1.678) 3.775 2.365 ( 2.068 0.685 -5.672) 6.076 2.651 ( -3.226 -4.260 -3.108) 6.182 2.855 ( -2.064 -5.786 6.056) 8.626 3.923 ( 0.343 3.198 -1.190) 3.429 4.372 ( 2.011 1.759 0.526) 2.724 4.546 ( -0.814 2.259 -2.080) 3.177 4.636 ( 1.361 -0.940 -0.568) 1.749 5.159 ( -2.523 -2.763 2.080) 4.281 5.543 ( 1.954 3.145 1.482) 3.988 5.911 ( -1.108 -0.006 -0.422) 1.186 8.980 ( 0.197 0.110 -0.634) 0.673 10.091 ( 2.412 5.423 1.050) 6.028 10.254 ( -0.529 -0.086 -0.481) 0.720 10.702 ( -2.444 -4.675 -1.302) 5.434 11.042 ( 0.445 -3.076 1.102) 3.298 11.646 ( 2.008 6.682 -0.325) 6.985 ======================= Grid point 124 (86/126) ======================= q-point: ( 0.74 -0.14 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.098 ( -0.062 -0.559 -0.731) 0.923 1.146 ( 0.257 2.264 -1.952) 3.000 1.187 ( 0.696 -2.714 -0.045) 2.803 1.823 ( -0.903 0.090 -5.508) 5.582 1.963 ( 0.144 -0.363 7.286) 7.296 2.439 ( 1.988 1.180 -5.090) 5.590 2.536 ( 0.447 -2.722 -4.276) 5.089 2.777 ( 2.386 -2.298 9.189) 9.768 3.956 ( -1.177 1.287 -2.110) 2.737 4.408 ( -1.543 0.617 0.564) 1.755 4.557 ( 2.074 -0.866 0.385) 2.281 4.664 ( -0.907 0.966 0.212) 1.342 5.095 ( 0.817 -0.837 -0.251) 1.196 5.597 ( -2.444 1.663 0.592) 3.015 5.898 ( 0.620 -0.160 -0.613) 0.886 8.986 ( 0.188 -0.159 0.127) 0.277 10.156 ( -3.264 0.581 -2.458) 4.127 10.272 ( -0.144 3.005 2.413) 3.857 10.626 ( 4.021 -3.661 0.393) 5.452 11.002 ( 0.846 -1.528 0.688) 1.877 11.746 ( -2.775 2.842 -0.025) 3.972 ======================= Grid point 125 (87/126) ======================= q-point: (-0.26 -0.14 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.095 ( -1.077 -1.798 -0.439) 2.141 1.158 ( -0.072 -1.645 0.501) 1.721 1.234 ( 4.857 3.016 -0.686) 5.758 1.788 ( -4.658 0.743 -3.937) 6.144 1.950 ( 2.131 -2.569 2.630) 4.250 2.386 ( -0.673 -3.276 -3.766) 5.037 2.669 ( 6.991 4.131 -2.187) 8.410 2.844 ( 4.346 1.843 5.486) 7.237 3.925 ( -3.011 -0.475 -0.777) 3.146 4.353 ( -2.772 -1.433 -1.533) 3.476 4.568 ( -1.171 0.128 0.415) 1.249 4.647 ( 1.765 -1.585 0.158) 2.378 5.155 ( 2.331 2.458 1.956) 3.912 5.521 ( -4.292 -1.291 -0.661) 4.531 5.925 ( 0.739 0.829 0.718) 1.323 8.981 ( -0.058 -0.234 -0.531) 0.583 10.076 ( -5.107 0.428 -2.729) 5.806 10.258 ( -0.974 -2.833 3.067) 4.288 10.727 ( 6.205 2.384 0.704) 6.685 11.026 ( 2.292 0.490 -1.201) 2.634 11.646 ( -6.834 -2.282 -0.063) 7.206 ======================= Grid point 138 (88/126) ======================= q-point: ( 0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.954 ( 0.372 7.547 -0.000) 7.556 1.011 ( 2.728 11.892 -0.000) 12.201 1.347 ( -0.999 3.678 -0.000) 3.811 1.547 ( -3.414 5.419 -0.000) 6.405 1.930 ( 0.699 7.736 -0.000) 7.767 2.014 ( -0.266 14.971 -0.000) 14.974 2.912 ( 2.763 -7.495 0.000) 7.988 3.233 ( -3.596 -2.912 -0.000) 4.627 3.772 ( 2.931 -1.072 0.000) 3.120 4.114 ( -1.998 4.454 -0.000) 4.882 4.516 ( 0.789 -4.017 0.000) 4.094 4.850 ( 1.967 -1.910 0.000) 2.742 5.289 ( -2.055 -1.846 -0.000) 2.763 5.396 ( -0.235 2.835 -0.000) 2.845 5.962 ( 0.772 -4.285 0.000) 4.354 8.918 ( 0.242 0.680 -0.000) 0.721 9.861 ( -0.454 0.437 -0.000) 0.630 10.191 ( -0.860 3.123 -0.000) 3.239 10.871 ( 1.695 -1.178 0.000) 2.064 11.046 ( -0.785 -1.442 0.000) 1.642 11.503 ( -0.069 0.857 -0.000) 0.860 ======================= Grid point 139 (89/126) ======================= q-point: ( 0.17 -0.17 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.056 ( 1.743 0.532 0.000) 1.822 1.230 ( 0.342 7.016 -0.000) 7.024 1.348 ( -1.624 0.019 -0.000) 1.624 1.617 ( -1.563 4.335 -0.000) 4.608 2.049 ( 2.179 3.115 -0.000) 3.801 2.259 ( -3.365 10.560 -0.000) 11.083 2.875 ( 1.982 -2.338 0.000) 3.065 3.057 ( -7.644 -1.585 -0.000) 7.806 3.789 ( 2.783 -3.563 0.000) 4.521 4.215 ( 0.988 7.205 -0.000) 7.273 4.501 ( 2.161 -0.944 0.000) 2.358 4.804 ( -1.925 -1.847 -0.000) 2.668 5.220 ( 0.796 -4.294 0.000) 4.367 5.427 ( -0.627 1.279 -0.000) 1.424 5.910 ( 1.754 -3.597 0.000) 4.002 8.956 ( 0.163 2.786 -0.000) 2.790 9.865 ( 2.084 -1.545 0.000) 2.595 10.262 ( 1.073 3.332 -0.000) 3.501 10.892 ( 0.909 0.126 0.000) 0.918 11.030 ( 0.222 0.539 -0.000) 0.583 11.501 ( -0.957 1.058 -0.000) 1.426 ======================= Grid point 140 (90/126) ======================= q-point: ( 0.17 -0.17 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.068 ( -0.007 -0.110 0.000) 0.110 1.258 ( -5.316 -3.014 -0.000) 6.111 1.309 ( -2.503 4.384 -0.000) 5.048 1.668 ( 0.393 4.024 -0.000) 4.043 2.127 ( 0.283 0.964 -0.000) 1.005 2.310 ( -3.030 4.543 -0.000) 5.461 2.757 ( -8.272 -2.739 -0.000) 8.713 2.999 ( 0.218 1.265 -0.000) 1.284 3.773 ( 3.334 -3.731 0.000) 5.003 4.369 ( 0.548 5.345 -0.000) 5.373 4.562 ( 2.943 2.028 0.000) 3.574 4.721 ( -2.205 -2.530 0.000) 3.356 5.141 ( -0.061 -4.766 0.000) 4.767 5.460 ( 2.256 1.549 0.000) 2.737 5.879 ( 1.234 -3.067 0.000) 3.306 9.016 ( -0.908 3.497 -0.000) 3.613 9.894 ( 4.561 -1.585 0.000) 4.829 10.316 ( 0.870 -1.171 0.000) 1.459 10.901 ( -3.909 3.868 -0.000) 5.499 11.058 ( -0.920 2.832 -0.000) 2.978 11.541 ( 4.169 -0.476 0.000) 4.196 ======================= Grid point 141 (91/126) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.078 ( -0.530 1.730 -0.000) 1.809 1.112 ( -2.640 -0.976 -0.000) 2.815 1.334 ( -3.395 4.270 -0.000) 5.455 1.768 ( 0.568 3.758 -0.000) 3.801 2.125 ( -0.585 1.979 -0.000) 2.063 2.403 ( 1.401 5.735 -0.000) 5.904 2.528 ( -9.594 -1.825 -0.000) 9.766 3.024 ( 1.194 -0.403 0.000) 1.260 3.769 ( 3.268 -3.536 0.000) 4.815 4.427 ( -1.062 1.324 -0.000) 1.697 4.623 ( -1.470 -0.002 -0.000) 1.470 4.643 ( 0.064 -2.049 0.000) 2.050 5.079 ( 1.409 -0.904 0.000) 1.674 5.561 ( 4.065 1.110 0.000) 4.213 5.829 ( -0.037 -3.049 0.000) 3.049 9.039 ( -2.547 2.284 -0.000) 3.421 9.995 ( 6.893 0.466 0.000) 6.909 10.227 ( -1.587 -6.536 0.000) 6.726 10.872 ( -7.756 4.643 -0.000) 9.039 11.135 ( -0.523 6.505 -0.000) 6.526 11.577 ( 3.987 -5.548 0.000) 6.832 ======================= Grid point 143 (92/126) ======================= q-point: ( 0.17 -0.17 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( -2.013 0.379 -0.000) 2.048 1.203 ( 3.801 4.150 -0.000) 5.627 1.329 ( -4.636 2.532 -0.000) 5.283 1.820 ( -0.088 0.931 -0.000) 0.935 2.133 ( -2.679 -2.319 -0.000) 3.544 2.373 ( -5.787 5.857 -0.000) 8.233 2.572 ( 1.210 5.889 -0.000) 6.012 3.048 ( 1.621 1.518 0.000) 2.221 3.755 ( 2.499 -3.761 0.000) 4.516 4.399 ( 0.151 -1.733 0.000) 1.739 4.494 ( -6.838 -3.289 -0.000) 7.588 4.664 ( 1.146 2.395 -0.000) 2.655 5.165 ( 5.396 1.155 0.000) 5.518 5.593 ( -0.743 -2.300 0.000) 2.417 5.800 ( 2.599 -1.237 0.000) 2.878 9.008 ( -3.464 0.735 -0.000) 3.541 10.050 ( -1.049 -7.517 0.000) 7.590 10.154 ( 5.195 2.193 0.000) 5.639 10.807 ( -5.958 3.297 -0.000) 6.809 11.224 ( -2.836 3.400 -0.000) 4.427 11.492 ( 1.342 -5.875 0.000) 6.026 ======================= Grid point 144 (93/126) ======================= q-point: ( 0.17 -0.17 -0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.026 ( -1.572 0.461 -0.000) 1.639 1.206 ( -8.027 -0.754 -0.000) 8.062 1.342 ( 1.408 2.170 -0.000) 2.587 1.746 ( -3.709 -5.086 0.000) 6.295 2.030 ( -5.142 1.342 -0.000) 5.314 2.308 ( -11.663 0.273 -0.000) 11.666 2.713 ( 4.227 5.145 -0.000) 6.658 3.167 ( 3.145 3.870 -0.000) 4.987 3.733 ( 1.808 -2.032 0.000) 2.720 4.280 ( -6.680 -3.679 -0.000) 7.626 4.424 ( 3.011 0.711 0.000) 3.094 4.751 ( 1.366 3.775 -0.000) 4.015 5.271 ( 4.613 -1.200 0.000) 4.767 5.487 ( -3.416 -2.699 -0.000) 4.353 5.865 ( 4.510 0.040 0.000) 4.510 8.949 ( -2.790 0.013 -0.000) 2.790 9.916 ( -0.456 -4.447 0.000) 4.470 10.238 ( 0.133 0.355 -0.000) 0.379 10.802 ( -0.230 2.757 -0.000) 2.767 11.125 ( -2.877 -4.574 0.000) 5.404 11.484 ( -0.076 2.090 -0.000) 2.091 ======================= Grid point 148 (94/126) ======================= q-point: ( 0.38 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.036 ( 0.191 0.719 -2.069) 2.199 1.308 ( 0.964 0.917 -0.394) 1.388 1.386 ( -0.056 -0.029 2.317) 2.318 1.734 ( -2.767 3.596 -3.238) 5.574 2.052 ( -0.066 -0.202 -0.388) 0.443 2.526 ( -1.417 7.125 0.597) 7.289 2.796 ( 4.103 -0.603 2.611) 4.901 3.117 ( -1.969 -2.927 0.026) 3.528 3.654 ( 0.653 -4.089 -0.435) 4.164 4.377 ( -0.805 6.132 -0.314) 6.192 4.435 ( 2.166 0.204 0.564) 2.247 4.712 ( 0.621 -2.898 -3.035) 4.243 5.166 ( -0.859 -4.054 2.011) 4.606 5.477 ( -1.734 1.013 -0.858) 2.184 5.824 ( 1.043 -1.901 1.337) 2.547 9.031 ( 0.219 5.074 -0.616) 5.116 9.836 ( -2.013 -1.410 0.229) 2.468 10.253 ( 2.106 -1.675 0.082) 2.692 10.902 ( 1.656 4.755 -0.717) 5.086 11.088 ( -2.793 3.002 -0.391) 4.119 11.499 ( 0.644 -0.694 -1.274) 1.587 ======================= Grid point 149 (95/126) ======================= q-point: (-0.62 -0.18 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.055 ( -0.482 1.520 -4.284) 4.571 1.265 ( -4.178 -4.293 -1.457) 6.165 1.358 ( 1.593 -1.024 0.185) 1.903 1.753 ( -1.959 3.971 -4.404) 6.245 2.089 ( 2.292 1.142 -1.910) 3.195 2.536 ( -5.275 2.099 1.039) 5.772 2.793 ( -2.858 -1.825 1.859) 3.867 3.039 ( -1.275 -0.528 0.471) 1.459 3.610 ( 4.726 -5.571 1.792) 7.522 4.424 ( 1.830 -0.764 -4.050) 4.509 4.533 ( 0.870 3.810 -0.103) 3.910 4.672 ( -0.169 -1.536 0.103) 1.549 5.087 ( 0.140 -3.055 3.793) 4.872 5.466 ( -0.385 0.606 -1.359) 1.537 5.825 ( 1.113 -0.597 2.155) 2.497 9.138 ( -2.259 6.916 -1.566) 7.443 9.800 ( 2.373 -1.774 0.842) 3.080 10.232 ( 1.576 -4.944 0.061) 5.189 11.031 ( -1.054 7.244 -2.790) 7.834 11.136 ( -0.708 4.439 -0.788) 4.564 11.483 ( 0.172 -1.411 -0.969) 1.721 ======================= Grid point 150 (96/126) ======================= q-point: (-0.62 -0.18 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.083 ( -0.452 1.177 -3.645) 3.857 1.114 ( -1.664 -0.586 -3.419) 3.847 1.381 ( 2.046 -1.002 -0.907) 2.452 1.812 ( -0.406 3.617 -4.188) 5.549 2.125 ( -0.749 -0.397 -5.695) 5.758 2.497 ( -1.156 2.384 -2.105) 3.384 2.703 ( -4.303 2.263 5.286) 7.182 3.019 ( -0.052 -0.592 3.317) 3.369 3.610 ( 6.010 -5.669 2.220) 8.555 4.435 ( 1.964 -2.869 -5.487) 6.496 4.553 ( -1.597 0.662 1.631) 2.376 4.666 ( -0.225 0.667 0.081) 0.708 5.055 ( 1.191 -1.386 4.213) 4.592 5.489 ( 1.598 0.011 -3.007) 3.405 5.828 ( -0.198 -0.279 3.494) 3.511 9.179 ( -5.766 5.251 -1.620) 7.966 9.872 ( 6.227 -0.427 0.687) 6.279 10.126 ( -0.020 -6.159 0.368) 6.170 11.081 ( -6.732 4.457 -2.123) 8.348 11.233 ( 0.692 5.882 -3.705) 6.985 11.445 ( 0.206 -3.473 0.175) 3.484 ======================= Grid point 151 (97/126) ======================= q-point: (-0.62 -0.18 0.51) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.052 ( -1.564 0.322 -4.416) 4.696 1.219 ( 3.759 4.017 0.389) 5.515 1.390 ( 0.825 -0.987 -0.622) 1.429 1.830 ( -2.472 0.109 -4.471) 5.110 2.067 ( -0.506 -2.105 -3.880) 4.443 2.572 ( -1.582 5.383 -3.510) 6.618 2.724 ( -1.283 3.903 5.724) 7.046 3.040 ( 2.866 0.953 2.874) 4.169 3.614 ( 4.789 -4.508 1.315) 6.707 4.394 ( -0.162 -1.311 -2.623) 2.937 4.528 ( -3.250 -0.590 -0.060) 3.304 4.666 ( 0.170 0.591 -0.249) 0.664 5.090 ( 3.836 -0.174 3.161) 4.974 5.508 ( 1.124 -1.217 -3.114) 3.527 5.809 ( -0.525 -0.407 3.524) 3.586 9.129 ( -6.763 2.370 -1.451) 7.311 9.893 ( 1.838 -6.041 0.199) 6.318 10.130 ( 4.487 2.541 0.541) 5.185 10.994 ( -7.956 2.460 -1.363) 8.438 11.242 ( -4.031 -3.630 -2.608) 6.019 11.436 ( 2.086 2.089 -0.600) 3.013 ======================= Grid point 157 (98/126) ======================= q-point: (-0.41 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.942 ( 0.074 0.025 -9.771) 9.771 1.179 ( 0.820 -6.621 -2.928) 7.286 1.275 ( -1.149 -3.790 -0.295) 3.971 1.718 ( -1.428 2.731 -8.580) 9.117 1.948 ( 1.931 -3.737 -7.348) 8.467 2.410 ( -0.390 -7.781 -13.382) 15.485 2.923 ( 0.786 3.810 5.140) 6.446 3.088 ( -0.743 -0.864 7.203) 7.293 3.527 ( -0.064 -4.878 5.558) 7.395 4.266 ( 0.106 -0.638 -4.967) 5.009 4.614 ( 0.037 3.012 0.516) 3.056 4.699 ( -0.094 0.084 2.518) 2.521 5.143 ( 0.319 -0.699 6.368) 6.414 5.418 ( -0.003 -1.337 -2.599) 2.923 5.901 ( -0.233 2.207 3.692) 4.307 9.278 ( 0.379 10.390 -4.483) 11.322 9.782 ( -2.327 -1.942 1.327) 3.308 10.086 ( 2.410 -6.315 1.160) 6.858 11.091 ( -0.081 5.069 -5.869) 7.756 11.212 ( -1.967 3.144 -4.259) 5.647 11.421 ( 1.552 -0.671 0.117) 1.695 ======================= Grid point 158 (99/126) ======================= q-point: (-0.41 -0.19 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.990 ( 0.315 -2.356 -5.953) 6.410 1.007 ( 1.302 0.636 -9.730) 9.838 1.262 ( 3.108 -2.780 -0.289) 4.180 1.765 ( -1.089 3.007 -8.863) 9.422 1.895 ( 0.932 -3.399 -11.948) 12.457 2.307 ( 5.755 -5.343 -14.662) 16.633 2.962 ( -4.124 3.264 7.998) 9.573 3.084 ( 1.124 -0.296 6.775) 6.874 3.476 ( 4.613 -4.571 6.702) 9.332 4.268 ( 0.073 -0.094 -4.225) 4.226 4.652 ( -1.189 1.023 1.410) 2.110 4.681 ( 0.344 -0.167 1.637) 1.681 5.141 ( 0.015 -0.189 7.340) 7.342 5.404 ( 0.510 -0.558 -2.646) 2.751 5.929 ( -1.198 1.353 3.783) 4.193 9.401 ( -9.015 8.417 -3.885) 12.931 9.778 ( 3.697 -0.692 1.228) 3.956 9.999 ( 3.274 -6.005 1.856) 7.087 11.177 ( -2.464 0.155 -7.416) 7.816 11.191 ( 0.809 2.989 -6.119) 6.858 11.434 ( -1.781 0.642 0.917) 2.104 ======================= Grid point 166 (100/126) ======================= q-point: (-0.20 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.758 ( -0.000 -0.000 -14.344) 14.344 0.758 ( -0.000 -0.000 -14.344) 14.344 1.030 ( -0.000 -0.000 -18.267) 18.267 1.638 ( -0.000 -0.000 -8.734) 8.734 1.638 ( -0.000 -0.000 -8.734) 8.734 1.861 ( -0.000 -0.000 -9.477) 9.477 3.209 ( 0.000 0.000 6.550) 6.550 3.209 ( 0.000 0.000 6.550) 6.550 3.516 ( 0.000 0.000 8.674) 8.674 4.193 ( -0.000 -0.000 -5.662) 5.662 4.695 ( 0.000 0.000 1.463) 1.463 4.695 ( 0.000 0.000 1.463) 1.463 5.260 ( 0.000 0.000 3.264) 3.264 5.391 ( 0.000 0.000 2.407) 2.407 6.030 ( 0.000 0.000 3.325) 3.325 9.759 ( -0.000 -0.000 -0.611) 0.611 9.761 ( 0.000 0.000 1.549) 1.549 9.761 ( 0.000 0.000 1.549) 1.549 11.024 ( -0.000 -0.000 -8.669) 8.669 11.024 ( -0.000 -0.000 -8.669) 8.669 11.511 ( 0.000 0.000 1.265) 1.265 ======================= Grid point 170 (101/126) ======================= q-point: (-0.20 -0.20 0.64) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.099 ( -0.045 0.128 -0.828) 0.839 1.152 ( -1.499 -0.415 -0.805) 1.751 1.185 ( 0.083 -1.167 -0.638) 1.333 1.834 ( -0.164 -0.922 -5.924) 5.998 1.946 ( 1.717 1.249 7.139) 7.448 2.404 ( 1.067 3.033 -7.093) 7.787 2.567 ( -3.207 -4.102 -2.996) 6.008 2.776 ( -2.214 -2.187 9.317) 9.823 3.961 ( 0.694 0.778 -1.642) 1.945 4.404 ( 2.034 1.130 0.170) 2.333 4.552 ( -1.604 -0.528 -0.049) 1.689 4.656 ( 1.497 1.701 -0.604) 2.345 5.108 ( -1.990 -2.057 1.041) 3.045 5.596 ( 2.615 1.810 0.378) 3.202 5.903 ( -1.105 -0.598 -0.088) 1.260 8.983 ( 0.141 0.168 -0.200) 0.297 10.156 ( 2.675 1.011 -2.423) 3.748 10.277 ( 0.495 2.004 2.940) 3.592 10.619 ( -3.631 -2.965 -0.321) 4.698 10.999 ( -0.521 -1.126 0.322) 1.282 11.745 ( 2.868 2.887 -0.095) 4.070 ======================= Grid point 184 (102/126) ======================= q-point: ( 0.22 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.031 ( 0.579 1.653 -0.000) 1.752 1.211 ( 1.059 8.327 -0.000) 8.394 1.364 ( 0.094 -0.273 0.000) 0.289 1.663 ( -3.244 5.745 -0.000) 6.597 2.036 ( -0.254 2.964 -0.000) 2.975 2.303 ( -1.051 13.486 -0.000) 13.527 2.808 ( 4.427 -3.251 0.000) 5.493 3.176 ( -3.424 -2.981 -0.000) 4.540 3.735 ( 2.149 -2.871 0.000) 3.587 4.224 ( -1.862 6.984 -0.000) 7.228 4.456 ( 2.298 -2.128 0.000) 3.132 4.807 ( 1.596 -2.670 0.000) 3.111 5.234 ( -1.996 -3.826 0.000) 4.316 5.447 ( -1.457 2.356 -0.000) 2.770 5.878 ( 1.309 -4.168 0.000) 4.368 8.952 ( 0.217 2.988 -0.000) 2.996 9.857 ( -1.379 -0.748 -0.000) 1.569 10.247 ( 0.563 2.038 -0.000) 2.114 10.854 ( 2.588 0.376 0.000) 2.615 11.047 ( -2.597 1.278 -0.000) 2.895 11.515 ( 0.335 0.332 0.000) 0.472 ======================= Grid point 185 (103/126) ======================= q-point: ( 0.22 -0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.064 ( 0.377 0.903 -0.000) 0.978 1.327 ( -0.415 2.491 -0.000) 2.525 1.338 ( -1.874 -0.881 -0.000) 2.070 1.702 ( -3.417 4.614 -0.000) 5.741 2.081 ( 2.803 0.885 0.000) 2.939 2.420 ( -6.392 6.050 -0.000) 8.801 2.835 ( 0.606 -2.294 0.000) 2.372 3.044 ( -4.662 -0.010 -0.000) 4.662 3.704 ( 3.403 -5.083 0.000) 6.116 4.365 ( -0.191 7.618 -0.000) 7.620 4.497 ( 3.649 0.511 0.000) 3.684 4.749 ( -0.648 -3.736 0.000) 3.792 5.132 ( 0.240 -4.612 0.000) 4.618 5.452 ( -1.022 1.425 -0.000) 1.753 5.845 ( 1.983 -2.924 0.000) 3.533 9.032 ( -0.661 5.104 -0.000) 5.147 9.830 ( 1.790 -1.992 0.000) 2.678 10.292 ( 1.671 -0.735 0.000) 1.826 10.935 ( 0.046 4.571 -0.000) 4.571 11.062 ( 0.013 2.851 -0.000) 2.851 11.510 ( -0.324 -0.177 -0.000) 0.369 ======================= Grid point 186 (104/126) ======================= q-point: (-0.78 -0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.086 ( -0.605 1.676 -0.000) 1.781 1.192 ( -4.790 -3.280 -0.000) 5.805 1.376 ( -0.613 2.347 -0.000) 2.426 1.761 ( -0.455 5.187 -0.000) 5.207 2.149 ( -0.048 1.519 -0.000) 1.520 2.395 ( -2.589 4.593 -0.000) 5.273 2.702 ( -7.206 -2.777 -0.000) 7.723 3.009 ( -0.156 -0.444 0.000) 0.471 3.691 ( 4.796 -4.710 0.000) 6.722 4.457 ( -1.492 3.820 -0.000) 4.101 4.591 ( 3.044 -0.964 0.000) 3.193 4.660 ( -0.686 -2.004 0.000) 2.118 5.063 ( 0.656 -3.248 0.000) 3.314 5.496 ( 2.151 1.992 0.000) 2.932 5.822 ( 0.785 -2.562 0.000) 2.679 9.095 ( -3.143 4.690 -0.000) 5.646 9.872 ( 5.541 -0.657 0.000) 5.580 10.246 ( -0.191 -5.613 0.000) 5.616 11.003 ( -5.125 5.738 -0.000) 7.693 11.139 ( 0.057 5.733 -0.000) 5.733 11.510 ( 2.358 -2.693 0.000) 3.579 ======================= Grid point 188 (105/126) ======================= q-point: ( 0.22 0.78 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.096 ( -2.997 0.142 -0.000) 3.001 1.139 ( 2.489 3.287 -0.000) 4.123 1.395 ( -1.831 1.732 -0.000) 2.520 1.832 ( -1.079 2.756 -0.000) 2.960 2.148 ( -0.701 -0.291 -0.000) 0.759 2.523 ( -8.325 2.699 -0.000) 8.752 2.536 ( 2.424 6.942 -0.000) 7.353 3.010 ( 2.183 -0.797 0.000) 2.324 3.691 ( 4.143 -4.450 0.000) 6.080 4.432 ( -3.323 -0.788 -0.000) 3.415 4.577 ( 0.158 -2.841 0.000) 2.845 4.647 ( -0.815 1.194 -0.000) 1.446 5.070 ( 4.095 -0.402 0.000) 4.115 5.571 ( 2.423 -0.423 0.000) 2.459 5.781 ( -0.135 -1.637 0.000) 1.643 9.089 ( -4.832 2.768 -0.000) 5.568 9.993 ( 6.345 -2.336 0.000) 6.761 10.113 ( -0.645 -3.266 0.000) 3.329 10.949 ( -8.142 3.399 -0.000) 8.823 11.267 ( -1.373 5.803 -0.000) 5.963 11.458 ( 1.713 -5.736 0.000) 5.987 ======================= Grid point 190 (106/126) ======================= q-point: ( 0.22 -0.22 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.052 ( -1.743 0.210 -0.000) 1.756 1.271 ( 2.062 2.813 -0.000) 3.488 1.361 ( -3.741 0.816 -0.000) 3.828 1.810 ( -3.126 -1.622 -0.000) 3.522 2.087 ( -1.229 -2.261 0.000) 2.574 2.490 ( -7.377 4.805 -0.000) 8.804 2.674 ( 0.613 4.718 -0.000) 4.758 3.097 ( 4.104 2.841 0.000) 4.991 3.684 ( 3.279 -3.007 0.000) 4.449 4.379 ( -1.598 -0.154 -0.000) 1.606 4.436 ( -5.709 -2.277 -0.000) 6.147 4.714 ( 2.454 2.301 0.000) 3.364 5.168 ( 5.870 -0.771 0.000) 5.921 5.538 ( -1.600 -2.997 0.000) 3.397 5.792 ( 2.667 0.316 0.000) 2.686 9.025 ( -4.993 0.856 -0.000) 5.066 9.916 ( 0.573 -5.920 0.000) 5.947 10.203 ( 3.286 2.657 0.000) 4.225 10.863 ( -5.792 2.572 -0.000) 6.337 11.188 ( -3.674 -5.519 0.000) 6.630 11.474 ( 1.120 2.553 -0.000) 2.788 ======================= Grid point 195 (107/126) ======================= q-point: (-0.57 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.059 ( 0.184 1.697 -4.377) 4.697 1.285 ( 2.432 -2.875 -0.022) 3.766 1.356 ( -2.004 -3.278 0.368) 3.860 1.806 ( -2.654 4.106 -6.579) 8.197 2.051 ( 0.877 0.444 -1.393) 1.705 2.614 ( -1.694 1.649 -2.311) 3.306 2.792 ( 2.714 0.536 4.427) 5.220 3.052 ( 0.019 -3.824 1.103) 3.980 3.561 ( -0.257 -5.526 1.505) 5.733 4.390 ( 1.031 -1.782 -3.647) 4.188 4.525 ( 0.157 5.486 0.697) 5.532 4.672 ( 0.113 -0.956 -0.555) 1.111 5.087 ( -0.134 -3.793 3.977) 5.498 5.483 ( -1.189 -0.331 -1.899) 2.265 5.809 ( 0.435 0.420 2.544) 2.615 9.158 ( 0.366 7.988 -1.657) 8.166 9.802 ( -2.669 -1.999 0.594) 3.387 10.187 ( 2.918 -4.970 0.220) 5.767 11.030 ( 1.078 7.859 -2.007) 8.182 11.167 ( -2.953 5.005 -1.200) 5.934 11.475 ( 1.149 -1.757 -1.462) 2.558 ======================= Grid point 196 (108/126) ======================= q-point: (-0.57 -0.23 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.084 ( -0.297 0.464 -4.187) 4.223 1.173 ( -3.190 -3.919 -2.625) 5.694 1.317 ( 3.908 -3.049 -0.098) 4.958 1.843 ( -2.763 5.334 -7.727) 9.787 2.112 ( 2.041 0.865 -5.616) 6.038 2.544 ( -3.339 -0.744 -3.286) 4.744 2.782 ( -3.673 0.731 5.507) 6.659 3.010 ( 1.393 -2.397 2.692) 3.865 3.492 ( 5.388 -6.480 3.235) 9.026 4.379 ( 2.735 -2.927 -4.579) 6.084 4.598 ( -1.843 2.386 0.463) 3.051 4.660 ( 0.330 0.034 1.230) 1.274 5.038 ( 0.665 -1.852 4.949) 5.326 5.468 ( 0.516 -0.423 -2.392) 2.483 5.833 ( -0.271 1.271 2.998) 3.267 9.289 ( -4.865 8.354 -1.837) 9.840 9.772 ( 3.498 -1.004 0.771) 3.720 10.111 ( 1.591 -7.154 0.556) 7.350 11.175 ( -2.228 7.114 -3.265) 8.138 11.229 ( -1.266 4.746 -2.761) 5.635 11.448 ( -0.095 -1.935 -0.727) 2.069 ======================= Grid point 197 (109/126) ======================= q-point: (-0.57 -0.23 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.076 ( 0.096 0.003 -4.195) 4.196 1.157 ( 1.671 2.904 -1.886) 3.845 1.336 ( 4.308 -3.338 -0.442) 5.468 1.882 ( -3.082 3.210 -7.179) 8.446 2.090 ( -1.524 -2.674 -7.098) 7.737 2.564 ( 1.690 3.871 -5.373) 6.834 2.761 ( -2.376 3.461 5.557) 6.964 2.992 ( 2.081 -1.868 6.086) 6.698 3.502 ( 6.691 -5.087 2.522) 8.776 4.372 ( 2.160 -2.616 -4.197) 5.397 4.580 ( -2.643 1.524 1.278) 3.308 4.673 ( -0.097 0.019 0.255) 0.273 5.035 ( 1.787 -0.659 4.880) 5.239 5.480 ( 1.525 -0.749 -2.971) 3.422 5.831 ( -1.588 0.385 3.421) 3.791 9.278 ( -8.527 4.592 -1.739) 9.840 9.838 ( 3.708 -3.704 0.610) 5.276 10.047 ( 3.986 -1.055 0.553) 4.160 11.151 ( -7.756 2.724 -2.559) 8.610 11.309 ( -2.034 0.264 -4.236) 4.706 11.403 ( 0.601 0.532 0.091) 0.808 ======================= Grid point 204 (110/126) ======================= q-point: (-0.36 -0.24 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.949 ( 0.243 0.260 -8.844) 8.851 1.033 ( -0.240 -7.367 -4.952) 8.879 1.230 ( -0.072 -0.976 -2.273) 2.474 1.787 ( -0.943 4.258 -11.470) 12.271 1.878 ( 1.165 -3.003 -11.452) 11.896 2.242 ( -0.178 -8.547 -17.287) 19.286 3.008 ( 0.564 4.477 7.820) 9.029 3.071 ( -0.554 -0.790 8.600) 8.654 3.425 ( -0.013 -5.176 7.156) 8.831 4.268 ( 0.001 0.565 -3.633) 3.677 4.655 ( 0.046 1.329 1.076) 1.711 4.684 ( -0.044 -1.293 1.972) 2.358 5.140 ( 0.042 0.193 7.585) 7.587 5.400 ( 0.022 -0.542 -2.385) 2.446 5.942 ( -0.044 1.858 3.728) 4.165 9.507 ( 0.459 12.776 -2.985) 13.128 9.748 ( -1.501 -1.412 1.404) 2.493 9.946 ( 1.141 -8.323 1.858) 8.604 11.167 ( -0.128 2.686 -8.101) 8.536 11.220 ( -0.295 -1.817 -7.292) 7.521 11.450 ( 0.317 2.910 1.256) 3.185 ======================= Grid point 231 (111/126) ======================= q-point: ( 0.28 -0.28 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.056 ( 0.330 1.609 -0.000) 1.642 1.312 ( 1.479 1.235 0.000) 1.927 1.362 ( -0.580 0.635 -0.000) 0.860 1.768 ( -2.778 5.335 -0.000) 6.015 2.056 ( -0.469 -0.142 -0.000) 0.490 2.513 ( -2.446 8.084 -0.000) 8.446 2.772 ( 4.994 -1.085 0.000) 5.110 3.117 ( -1.589 -3.177 0.000) 3.552 3.659 ( 0.721 -4.897 0.000) 4.949 4.376 ( -0.698 8.136 -0.000) 8.166 4.433 ( 2.319 -0.393 0.000) 2.353 4.746 ( 0.952 -3.496 0.000) 3.623 5.144 ( -1.288 -5.242 0.000) 5.398 5.486 ( -2.306 1.578 -0.000) 2.794 5.810 ( 1.495 -2.633 0.000) 3.028 9.037 ( 0.250 5.742 -0.000) 5.747 9.834 ( -2.292 -1.623 -0.000) 2.809 10.252 ( 2.362 -1.668 0.000) 2.891 10.909 ( 2.179 5.352 -0.000) 5.779 11.092 ( -3.495 3.388 -0.000) 4.868 11.513 ( 0.773 -0.626 0.000) 0.995 ======================= Grid point 232 (112/126) ======================= q-point: (-0.72 -0.28 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.098 ( -0.491 2.275 -0.000) 2.327 1.277 ( -3.636 -4.328 0.000) 5.652 1.356 ( 2.301 -0.318 0.000) 2.323 1.804 ( -3.936 6.006 -0.000) 7.181 2.107 ( 3.360 2.258 0.000) 4.048 2.504 ( -7.115 2.988 -0.000) 7.717 2.783 ( -1.029 -2.910 0.000) 3.086 3.037 ( -2.050 -1.252 -0.000) 2.402 3.593 ( 4.634 -6.361 0.000) 7.870 4.463 ( 1.276 1.082 0.000) 1.672 4.534 ( 2.023 3.699 -0.000) 4.216 4.673 ( -0.764 -3.340 0.000) 3.426 5.048 ( 0.663 -3.876 0.000) 3.932 5.481 ( -0.405 1.361 -0.000) 1.420 5.803 ( 1.100 -1.283 0.000) 1.690 9.152 ( -2.381 7.215 -0.000) 7.597 9.792 ( 2.274 -1.767 0.000) 2.880 10.232 ( 1.665 -5.187 0.000) 5.448 11.059 ( -0.830 7.620 -0.000) 7.665 11.141 ( -0.631 5.217 -0.000) 5.255 11.494 ( -0.266 -1.435 0.000) 1.460 ======================= Grid point 234 (113/126) ======================= q-point: ( 0.28 0.72 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.106 ( 0.375 -0.079 0.000) 0.383 1.159 ( -2.761 0.260 -0.000) 2.773 1.391 ( 2.275 -1.017 0.000) 2.492 1.863 ( -2.351 5.302 -0.000) 5.800 2.179 ( -1.543 0.863 -0.000) 1.768 2.498 ( 0.301 6.074 -0.000) 6.082 2.667 ( -5.832 -0.173 -0.000) 5.835 2.978 ( 0.688 -2.692 0.000) 2.778 3.590 ( 6.269 -5.613 0.000) 8.415 4.505 ( -0.235 -4.998 0.000) 5.003 4.522 ( 0.307 2.302 -0.000) 2.322 4.666 ( 0.122 0.831 -0.000) 0.839 5.013 ( 1.841 -1.953 0.000) 2.684 5.523 ( 2.130 0.409 0.000) 2.169 5.790 ( -0.621 -0.608 -0.000) 0.869 9.194 ( -5.911 5.352 -0.000) 7.973 9.866 ( 6.281 -0.290 0.000) 6.288 10.123 ( 0.051 -6.356 0.000) 6.356 11.101 ( -7.058 4.386 -0.000) 8.310 11.270 ( 0.863 7.109 -0.000) 7.161 11.443 ( -0.298 -3.969 0.000) 3.980 ======================= Grid point 236 (114/126) ======================= q-point: ( 0.28 0.72 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.099 ( -2.810 0.180 -0.000) 2.815 1.210 ( 3.603 3.861 -0.000) 5.281 1.397 ( 0.555 -1.374 0.000) 1.482 1.877 ( -3.991 1.836 -0.000) 4.393 2.106 ( -1.515 -3.462 0.000) 3.779 2.612 ( -5.552 5.138 -0.000) 7.564 2.656 ( 1.572 4.749 -0.000) 5.003 3.009 ( 4.885 1.124 0.000) 5.013 3.603 ( 5.242 -4.348 0.000) 6.810 4.413 ( -1.921 -0.611 -0.000) 2.016 4.535 ( -2.946 -1.459 -0.000) 3.287 4.672 ( 1.078 1.084 -0.000) 1.529 5.057 ( 5.076 -0.803 0.000) 5.139 5.543 ( 0.984 -2.073 0.000) 2.295 5.770 ( -0.338 0.310 -0.000) 0.459 9.142 ( -7.058 2.505 -0.000) 7.490 9.890 ( 2.123 -6.255 0.000) 6.606 10.125 ( 4.401 2.753 0.000) 5.191 11.007 ( -8.558 2.601 -0.000) 8.944 11.268 ( -4.483 -4.920 0.000) 6.656 11.442 ( 2.082 3.351 -0.000) 3.945 ======================= Grid point 243 (115/126) ======================= q-point: (-0.51 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.085 ( 0.437 0.256 -5.417) 5.441 1.206 ( 1.278 -5.311 -0.109) 5.463 1.276 ( -1.481 -3.803 0.017) 4.081 1.900 ( -2.013 5.703 -10.036) 11.717 2.068 ( 1.336 1.041 -4.890) 5.175 2.596 ( -1.110 -2.926 -5.875) 6.657 2.819 ( 0.994 1.959 5.925) 6.319 2.973 ( 0.957 -3.930 3.693) 5.477 3.440 ( -0.543 -6.875 3.625) 7.791 4.348 ( 0.220 -2.187 -3.620) 4.236 4.605 ( 0.842 2.759 0.382) 2.909 4.666 ( -0.654 -0.168 1.113) 1.302 5.030 ( 0.112 -1.898 5.131) 5.472 5.467 ( -0.378 -1.147 -2.396) 2.683 5.836 ( 0.023 2.101 2.953) 3.624 9.336 ( 0.571 10.122 -1.831) 10.302 9.762 ( -2.584 -2.080 0.787) 3.409 10.069 ( 2.351 -6.945 0.565) 7.354 11.183 ( 0.633 7.318 -3.612) 8.185 11.272 ( -2.484 5.389 -2.012) 6.266 11.437 ( 1.466 -1.905 -1.503) 2.835 ======================= Grid point 244 (116/126) ======================= q-point: (-0.51 -0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.055 ( 0.704 -1.718 -2.049) 2.765 1.134 ( 2.467 -1.838 -3.695) 4.808 1.259 ( 2.383 -2.137 0.294) 3.214 1.953 ( -4.033 5.589 -10.033) 12.172 2.107 ( 0.218 -1.478 -9.737) 9.851 2.531 ( 1.250 -0.398 -8.289) 8.392 2.815 ( -3.104 2.554 6.771) 7.875 2.954 ( 2.147 -3.047 6.491) 7.485 3.371 ( 6.029 -5.520 4.336) 9.254 4.332 ( 1.628 -1.695 -2.597) 3.502 4.626 ( -1.874 0.820 1.193) 2.368 4.662 ( 0.969 -0.038 0.601) 1.141 5.016 ( 0.488 -0.587 5.432) 5.485 5.455 ( 0.932 -0.753 -2.469) 2.744 5.863 ( -1.437 1.460 2.996) 3.629 9.446 ( -8.212 7.388 -1.322) 11.125 9.760 ( 3.890 -0.678 0.703) 4.011 9.975 ( 3.491 -6.090 0.777) 7.063 11.278 ( -4.882 2.611 -3.637) 6.624 11.309 ( 0.849 3.447 -5.230) 6.322 11.422 ( -1.467 -0.319 0.328) 1.537 ======================= Grid point 252 (117/126) ======================= q-point: (-0.30 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.949 ( -0.000 -0.000 -6.609) 6.609 0.949 ( -0.000 -0.000 -6.609) 6.609 1.224 ( -0.000 -0.000 -3.946) 3.946 1.846 ( -0.000 -0.000 -13.035) 13.035 1.846 ( -0.000 -0.000 -13.035) 13.035 2.138 ( -0.000 -0.000 -18.780) 18.780 3.063 ( 0.000 0.000 8.988) 8.988 3.063 ( 0.000 0.000 8.988) 8.988 3.363 ( 0.000 0.000 7.637) 7.637 4.276 ( -0.000 -0.000 -3.050) 3.050 4.668 ( 0.000 0.000 1.365) 1.365 4.668 ( 0.000 0.000 1.365) 1.365 5.143 ( 0.000 0.000 7.928) 7.928 5.395 ( -0.000 -0.000 -1.927) 1.927 5.962 ( 0.000 0.000 3.751) 3.751 9.733 ( 0.000 0.000 1.392) 1.392 9.733 ( 0.000 0.000 1.392) 1.392 9.770 ( -0.000 -0.000 -0.492) 0.492 11.193 ( -0.000 -0.000 -8.903) 8.903 11.193 ( -0.000 -0.000 -8.903) 8.903 11.485 ( 0.000 0.000 1.438) 1.438 ======================= Grid point 279 (118/126) ======================= q-point: (-0.67 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.102 ( 0.056 2.818 -0.000) 2.818 1.283 ( 3.407 -3.264 0.000) 4.718 1.353 ( -2.695 -2.559 -0.000) 3.717 1.880 ( -2.454 6.468 -0.000) 6.918 2.061 ( 0.233 1.278 -0.000) 1.299 2.621 ( -3.958 3.180 -0.000) 5.077 2.750 ( 4.074 -1.020 0.000) 4.199 3.046 ( 1.549 -4.273 0.000) 4.545 3.547 ( -0.544 -6.646 0.000) 6.669 4.424 ( 1.796 -0.827 0.000) 1.977 4.520 ( -0.156 5.994 -0.000) 5.996 4.683 ( -0.015 -2.561 0.000) 2.561 5.044 ( -0.342 -4.620 0.000) 4.632 5.504 ( -1.770 0.169 -0.000) 1.778 5.783 ( 0.911 -0.062 0.000) 0.913 9.173 ( 0.402 8.283 -0.000) 8.293 9.796 ( -2.809 -2.140 -0.000) 3.531 10.185 ( 3.017 -5.098 0.000) 5.923 11.049 ( 1.571 8.518 -0.000) 8.662 11.178 ( -3.459 5.383 -0.000) 6.398 11.491 ( 1.147 -1.593 0.000) 1.962 ======================= Grid point 281 (119/126) ======================= q-point: (-0.67 -0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.120 ( -1.516 -1.322 -0.000) 2.012 1.198 ( -1.333 -2.412 0.000) 2.755 1.319 ( 4.398 -3.250 0.000) 5.469 1.932 ( -4.734 7.015 -0.000) 8.462 2.168 ( 2.676 3.483 -0.000) 4.392 2.549 ( -4.947 1.989 -0.000) 5.332 2.738 ( -1.670 -1.169 -0.000) 2.039 2.985 ( -0.567 -4.152 0.000) 4.191 3.461 ( 6.204 -7.138 0.000) 9.457 4.428 ( 3.705 -3.692 0.000) 5.230 4.591 ( -2.996 1.707 -0.000) 3.449 4.648 ( 1.119 0.439 0.000) 1.202 4.988 ( 0.885 -2.209 0.000) 2.379 5.494 ( 0.777 -0.146 0.000) 0.791 5.801 ( -0.514 1.091 -0.000) 1.206 9.305 ( -4.906 8.253 -0.000) 9.601 9.765 ( 3.531 -0.949 0.000) 3.656 10.106 ( 1.653 -7.348 0.000) 7.531 11.206 ( -3.240 6.987 -0.000) 7.702 11.254 ( 0.007 6.099 -0.000) 6.099 11.458 ( -0.745 -2.142 0.000) 2.267 ======================= Grid point 283 (120/126) ======================= q-point: ( 0.33 0.67 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.114 ( 2.448 1.371 0.000) 2.805 1.173 ( -0.834 0.822 -0.000) 1.171 1.341 ( 4.695 -3.665 0.000) 5.956 1.964 ( -4.935 4.999 -0.000) 7.025 2.158 ( -3.506 -3.031 -0.000) 4.635 2.612 ( 2.222 4.572 -0.000) 5.083 2.711 ( -4.027 4.084 -0.000) 5.736 2.920 ( 3.706 -2.160 0.000) 4.289 3.479 ( 7.478 -5.545 0.000) 9.310 4.415 ( 2.227 -3.395 0.000) 4.060 4.568 ( -2.035 2.012 -0.000) 2.862 4.672 ( 0.030 -0.230 0.000) 0.232 4.985 ( 2.262 -0.918 0.000) 2.441 5.513 ( 1.865 -1.143 0.000) 2.187 5.795 ( -1.912 0.746 -0.000) 2.052 9.294 ( -8.452 4.612 -0.000) 9.629 9.832 ( 3.802 -3.782 0.000) 5.363 10.042 ( 4.067 -1.044 0.000) 4.199 11.174 ( -8.249 3.090 -0.000) 8.809 11.355 ( -4.179 -2.889 -0.000) 5.081 11.399 ( 2.226 3.699 -0.000) 4.317 ======================= Grid point 292 (121/126) ======================= q-point: (-0.46 -0.34 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.056 ( 0.960 -2.479 -3.340) 4.269 1.089 ( -0.920 -5.713 -1.432) 5.961 1.243 ( 0.001 -0.145 0.218) 0.262 2.018 ( -1.049 5.801 -11.857) 13.241 2.083 ( 0.991 0.363 -9.468) 9.526 2.523 ( -0.310 -4.019 -11.377) 12.070 2.862 ( 0.113 2.326 7.362) 7.721 2.912 ( 0.398 -2.174 7.276) 7.605 3.307 ( -0.200 -6.169 5.202) 8.072 4.316 ( 0.013 -1.092 -1.513) 1.866 4.639 ( 0.571 0.959 0.672) 1.302 4.656 ( -0.535 -0.731 1.041) 1.380 5.011 ( 0.027 -0.315 5.532) 5.541 5.446 ( -0.042 -0.890 -2.273) 2.441 5.878 ( -0.011 1.911 2.857) 3.437 9.540 ( 0.626 10.667 -0.917) 10.725 9.727 ( -1.600 -1.393 0.809) 2.270 9.922 ( 1.034 -8.167 0.728) 8.265 11.294 ( 0.193 3.948 -5.126) 6.473 11.338 ( -0.785 0.472 -4.746) 4.834 11.431 ( 0.525 1.991 0.572) 2.137 ======================= Grid point 328 (122/126) ======================= q-point: (-0.61 -0.39 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.140 ( 0.217 0.044 0.000) 0.221 1.199 ( 1.830 -5.115 0.000) 5.432 1.276 ( -1.725 -4.082 0.000) 4.432 2.019 ( -2.026 7.587 -0.000) 7.853 2.110 ( 1.177 3.477 -0.000) 3.670 2.638 ( -2.539 -0.966 -0.000) 2.717 2.750 ( 0.007 1.071 -0.000) 1.071 2.951 ( 4.073 -5.357 0.000) 6.730 3.403 ( -1.114 -8.025 0.000) 8.102 4.385 ( 0.423 -2.964 0.000) 2.994 4.601 ( 1.368 2.569 -0.000) 2.911 4.656 ( -1.371 -0.514 -0.000) 1.464 4.978 ( 0.143 -2.137 0.000) 2.142 5.493 ( -0.605 -1.112 0.000) 1.266 5.805 ( 0.192 2.110 -0.000) 2.119 9.352 ( 0.617 9.921 -0.000) 9.940 9.754 ( -2.616 -2.126 -0.000) 3.371 10.064 ( 2.318 -7.101 0.000) 7.469 11.217 ( 1.164 8.185 -0.000) 8.267 11.290 ( -2.914 5.784 -0.000) 6.477 11.455 ( 1.381 -1.986 0.000) 2.419 ======================= Grid point 330 (123/126) ======================= q-point: ( 0.39 0.61 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.074 ( 0.737 -1.537 0.000) 1.704 1.164 ( 3.032 -2.771 0.000) 4.107 1.256 ( 2.597 -2.253 0.000) 3.438 2.065 ( -5.302 6.369 -0.000) 8.287 2.208 ( -0.663 -0.137 -0.000) 0.677 2.594 ( -0.844 2.669 -0.000) 2.799 2.754 ( -0.597 3.020 -0.000) 3.078 2.884 ( 0.409 -5.781 0.000) 5.796 3.328 ( 7.240 -6.154 0.000) 9.502 4.358 ( 2.746 -2.909 0.000) 4.001 4.614 ( -2.225 0.912 -0.000) 2.405 4.656 ( 1.294 0.027 0.000) 1.294 4.962 ( 0.518 -0.675 0.000) 0.851 5.481 ( 1.193 -0.895 0.000) 1.491 5.832 ( -1.648 1.591 -0.000) 2.291 9.458 ( -7.917 7.050 -0.000) 10.601 9.753 ( 3.908 -0.713 0.000) 3.972 9.968 ( 3.549 -6.069 0.000) 7.030 11.311 ( -5.485 3.465 -0.000) 6.488 11.361 ( 1.406 4.349 -0.000) 4.571 11.420 ( -2.111 -1.403 -0.000) 2.535 ======================= Grid point 342 (124/126) ======================= q-point: (-0.40 -0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( -0.000 -0.000 -2.254) 2.254 1.027 ( -0.000 -0.000 -2.254) 2.254 1.244 ( 0.000 0.000 0.478) 0.478 2.085 ( -0.000 -0.000 -11.452) 11.452 2.085 ( -0.000 -0.000 -11.452) 11.452 2.474 ( -0.000 -0.000 -15.311) 15.311 2.891 ( 0.000 0.000 8.684) 8.684 2.891 ( 0.000 0.000 8.684) 8.684 3.238 ( 0.000 0.000 5.607) 5.607 4.305 ( -0.000 -0.000 -0.329) 0.329 4.647 ( 0.000 0.000 0.790) 0.790 4.647 ( 0.000 0.000 0.790) 0.790 5.009 ( 0.000 0.000 5.615) 5.615 5.437 ( -0.000 -0.000 -2.122) 2.122 5.899 ( 0.000 0.000 2.803) 2.803 9.712 ( 0.000 0.000 0.785) 0.785 9.712 ( 0.000 0.000 0.785) 0.785 9.777 ( -0.000 -0.000 -0.249) 0.249 11.333 ( -0.000 -0.000 -5.615) 5.615 11.333 ( -0.000 -0.000 -5.615) 5.615 11.462 ( 0.000 0.000 0.977) 0.977 ======================= Grid point 380 (125/126) ======================= q-point: (-0.56 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.089 ( 2.682 -3.784 0.000) 4.638 1.098 ( -2.613 -4.765 0.000) 5.434 1.239 ( -0.015 -0.384 0.000) 0.384 2.153 ( -1.591 5.525 -0.000) 5.750 2.178 ( 1.549 3.002 -0.000) 3.378 2.622 ( -0.525 0.073 -0.000) 0.531 2.777 ( -2.751 1.423 -0.000) 3.097 2.849 ( 3.753 -4.753 0.000) 6.056 3.252 ( -0.495 -6.837 0.000) 6.855 4.329 ( 0.037 -2.394 0.000) 2.394 4.632 ( 1.023 0.874 0.000) 1.345 4.646 ( -1.025 -0.549 -0.000) 1.163 4.957 ( 0.047 -0.330 0.000) 0.333 5.470 ( -0.072 -1.024 0.000) 1.027 5.849 ( 0.008 1.993 -0.000) 1.993 9.548 ( 0.664 10.025 -0.000) 10.047 9.719 ( -1.592 -1.376 -0.000) 2.104 9.916 ( 0.981 -8.076 0.000) 8.135 11.344 ( 0.620 4.511 -0.000) 4.554 11.381 ( -1.804 2.352 -0.000) 2.964 11.429 ( 1.123 0.376 0.000) 1.184 ======================= Grid point 431 (126/126) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( -0.000 -0.000 -0.000) 0.000 1.046 ( -0.000 -0.000 -0.000) 0.000 1.236 ( -0.000 -0.000 -0.000) 0.000 2.209 ( -0.000 -0.000 -0.000) 0.000 2.209 ( -0.000 -0.000 -0.000) 0.000 2.633 ( -0.000 -0.000 -0.000) 0.000 2.794 ( -0.000 -0.000 -0.000) 0.000 2.794 ( -0.000 -0.000 -0.000) 0.000 3.177 ( -0.000 -0.000 -0.000) 0.000 4.304 ( -0.000 -0.000 -0.000) 0.000 4.640 ( -0.000 -0.000 -0.000) 0.000 4.640 ( -0.000 -0.000 -0.000) 0.000 4.955 ( -0.000 -0.000 -0.000) 0.000 5.459 ( -0.000 -0.000 -0.000) 0.000 5.870 ( -0.000 -0.000 -0.000) 0.000 9.705 ( -0.000 -0.000 -0.000) 0.000 9.705 ( -0.000 -0.000 -0.000) 0.000 9.779 ( -0.000 -0.000 -0.000) 0.000 11.387 ( -0.000 -0.000 -0.000) 0.000 11.387 ( -0.000 -0.000 -0.000) 0.000 11.452 ( -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 10.0 252.254 252.254 201.473 0.000 0.000 -0.000 3/17010 20.0 57.013 57.013 48.841 0.000 0.000 -0.000 3/17010 30.0 29.435 29.435 26.064 0.000 0.000 -0.000 3/17010 40.0 19.473 19.473 17.700 0.000 0.000 -0.000 3/17010 50.0 14.349 14.349 13.296 0.000 0.000 -0.000 3/17010 60.0 11.283 11.283 10.600 0.000 0.000 -0.000 3/17010 70.0 9.274 9.274 8.798 0.000 0.000 -0.000 3/17010 80.0 7.869 7.869 7.517 0.000 0.000 -0.000 3/17010 90.0 6.837 6.837 6.563 0.000 0.000 -0.000 3/17010 100.0 6.049 6.049 5.825 0.000 0.000 -0.000 3/17010 110.0 5.427 5.427 5.238 0.000 0.000 -0.000 3/17010 120.0 4.925 4.925 4.761 0.000 0.000 -0.000 3/17010 130.0 4.510 4.510 4.364 0.000 0.000 -0.000 3/17010 140.0 4.162 4.162 4.030 0.000 0.000 -0.000 3/17010 150.0 3.866 3.866 3.744 0.000 0.000 -0.000 3/17010 160.0 3.610 3.610 3.497 0.000 0.000 -0.000 3/17010 170.0 3.387 3.387 3.281 0.000 0.000 -0.000 3/17010 180.0 3.191 3.191 3.091 0.000 0.000 -0.000 3/17010 190.0 3.016 3.016 2.922 0.000 0.000 -0.000 3/17010 200.0 2.861 2.861 2.771 0.000 0.000 -0.000 3/17010 210.0 2.720 2.720 2.635 0.000 0.000 -0.000 3/17010 220.0 2.594 2.594 2.511 0.000 0.000 -0.000 3/17010 230.0 2.479 2.479 2.400 0.000 0.000 -0.000 3/17010 240.0 2.373 2.373 2.297 0.000 0.000 -0.000 3/17010 250.0 2.277 2.277 2.204 0.000 0.000 -0.000 3/17010 260.0 2.188 2.188 2.117 0.000 0.000 -0.000 3/17010 270.0 2.106 2.106 2.038 0.000 0.000 -0.000 3/17010 280.0 2.030 2.030 1.964 0.000 0.000 -0.000 3/17010 290.0 1.959 1.959 1.895 0.000 0.000 -0.000 3/17010 300.0 1.894 1.894 1.831 0.000 0.000 -0.000 3/17010 310.0 1.832 1.832 1.772 0.000 0.000 -0.000 3/17010 320.0 1.774 1.774 1.716 0.000 0.000 -0.000 3/17010 330.0 1.720 1.720 1.663 0.000 0.000 -0.000 3/17010 340.0 1.670 1.670 1.614 0.000 0.000 -0.000 3/17010 350.0 1.622 1.622 1.568 0.000 0.000 -0.000 3/17010 360.0 1.577 1.577 1.524 0.000 0.000 -0.000 3/17010 370.0 1.534 1.534 1.482 0.000 0.000 -0.000 3/17010 380.0 1.493 1.493 1.443 0.000 0.000 -0.000 3/17010 390.0 1.455 1.455 1.406 0.000 0.000 -0.000 3/17010 400.0 1.419 1.419 1.371 0.000 0.000 -0.000 3/17010 410.0 1.384 1.384 1.337 0.000 0.000 -0.000 3/17010 420.0 1.351 1.351 1.305 0.000 0.000 -0.000 3/17010 430.0 1.320 1.320 1.275 0.000 0.000 -0.000 3/17010 440.0 1.290 1.290 1.246 0.000 0.000 -0.000 3/17010 450.0 1.261 1.261 1.218 0.000 0.000 -0.000 3/17010 460.0 1.234 1.234 1.192 0.000 0.000 -0.000 3/17010 470.0 1.207 1.207 1.166 0.000 0.000 -0.000 3/17010 480.0 1.182 1.182 1.142 0.000 0.000 -0.000 3/17010 490.0 1.158 1.158 1.119 0.000 0.000 -0.000 3/17010 500.0 1.135 1.135 1.096 0.000 0.000 -0.000 3/17010 510.0 1.113 1.113 1.075 0.000 0.000 -0.000 3/17010 520.0 1.091 1.091 1.054 0.000 0.000 -0.000 3/17010 530.0 1.071 1.071 1.034 0.000 0.000 -0.000 3/17010 540.0 1.051 1.051 1.015 0.000 0.000 -0.000 3/17010 550.0 1.032 1.032 0.997 0.000 0.000 -0.000 3/17010 560.0 1.014 1.014 0.979 0.000 0.000 -0.000 3/17010 570.0 0.996 0.996 0.962 0.000 0.000 -0.000 3/17010 580.0 0.979 0.979 0.945 0.000 0.000 -0.000 3/17010 590.0 0.962 0.962 0.929 0.000 0.000 -0.000 3/17010 600.0 0.946 0.946 0.914 0.000 0.000 -0.000 3/17010 610.0 0.931 0.931 0.899 0.000 0.000 -0.000 3/17010 620.0 0.916 0.916 0.884 0.000 0.000 -0.000 3/17010 630.0 0.901 0.901 0.870 0.000 0.000 -0.000 3/17010 640.0 0.887 0.887 0.857 0.000 0.000 -0.000 3/17010 650.0 0.874 0.874 0.843 0.000 0.000 -0.000 3/17010 660.0 0.860 0.860 0.831 0.000 0.000 -0.000 3/17010 670.0 0.848 0.848 0.818 0.000 0.000 -0.000 3/17010 680.0 0.835 0.835 0.806 0.000 0.000 -0.000 3/17010 690.0 0.823 0.823 0.795 0.000 0.000 -0.000 3/17010 700.0 0.811 0.811 0.783 0.000 0.000 -0.000 3/17010 710.0 0.800 0.800 0.772 0.000 0.000 -0.000 3/17010 720.0 0.789 0.789 0.762 0.000 0.000 -0.000 3/17010 730.0 0.778 0.778 0.751 0.000 0.000 -0.000 3/17010 740.0 0.768 0.768 0.741 0.000 0.000 -0.000 3/17010 750.0 0.757 0.757 0.731 0.000 0.000 -0.000 3/17010 760.0 0.748 0.748 0.722 0.000 0.000 -0.000 3/17010 770.0 0.738 0.738 0.712 0.000 0.000 -0.000 3/17010 780.0 0.728 0.728 0.703 0.000 0.000 -0.000 3/17010 790.0 0.719 0.719 0.694 0.000 0.000 -0.000 3/17010 800.0 0.710 0.710 0.686 0.000 0.000 -0.000 3/17010 810.0 0.702 0.702 0.677 0.000 0.000 -0.000 3/17010 820.0 0.693 0.693 0.669 0.000 0.000 -0.000 3/17010 830.0 0.685 0.685 0.661 0.000 0.000 -0.000 3/17010 840.0 0.677 0.677 0.653 0.000 0.000 -0.000 3/17010 850.0 0.669 0.669 0.645 0.000 0.000 -0.000 3/17010 860.0 0.661 0.661 0.638 0.000 0.000 -0.000 3/17010 870.0 0.653 0.653 0.631 0.000 0.000 -0.000 3/17010 880.0 0.646 0.646 0.623 0.000 0.000 -0.000 3/17010 890.0 0.639 0.639 0.616 0.000 0.000 -0.000 3/17010 900.0 0.632 0.632 0.610 0.000 0.000 -0.000 3/17010 910.0 0.625 0.625 0.603 0.000 0.000 -0.000 3/17010 920.0 0.618 0.618 0.596 0.000 0.000 -0.000 3/17010 930.0 0.611 0.611 0.590 0.000 0.000 -0.000 3/17010 940.0 0.605 0.605 0.584 0.000 0.000 -0.000 3/17010 950.0 0.598 0.598 0.578 0.000 0.000 -0.000 3/17010 960.0 0.592 0.592 0.572 0.000 0.000 -0.000 3/17010 970.0 0.586 0.586 0.566 0.000 0.000 -0.000 3/17010 980.0 0.580 0.580 0.560 0.000 0.000 -0.000 3/17010 990.0 0.574 0.574 0.554 0.000 0.000 -0.000 3/17010 1000.0 0.569 0.569 0.549 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 2026-01-07 19:21:04]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|