----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:27:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.881816594999999 -3.662400100000000 0.000000000000000 b 4.881816594999999 3.662400100000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.186533870000000 Atomic positions (fractional): *1 P 0.74790312798223 0.25209687201777 0.75000000000000 30.974 2 P 0.25209687201777 0.74790312798223 0.25000000000000 30.974 *3 K 0.68141102826696 0.97316501205149 0.25000000000000 39.098 4 K 0.31858897173304 0.02683498794851 0.75000000000000 39.098 5 K 0.97316501205149 0.68141102826696 0.75000000000000 39.098 6 K 0.02683498794851 0.31858897173304 0.25000000000000 39.098 *7 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 8 Au 0.50000000000000 0.50000000000000 0.50000000000000 196.967 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.763633189999998 0.000000000000000 0.000000000000000 b 0.000000000000000 7.324800200000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.186533870000000 Atomic positions (fractional): *1 P 0.50000000000000 0.75209687201777 0.75000000000000 30.974 > 1 2 P 0.50000000000000 0.24790312798223 0.25000000000000 30.974 > 2 3 P 0.00000000000000 0.25209687201777 0.75000000000000 30.974 > 1 4 P 0.00000000000000 0.74790312798223 0.25000000000000 30.974 > 2 *5 K 0.82728802015922 0.14587699189227 0.25000000000000 39.098 > 3 6 K 0.17271197984078 0.85412300810773 0.75000000000000 39.098 > 4 7 K 0.82728802015922 0.85412300810773 0.75000000000000 39.098 > 5 8 K 0.17271197984078 0.14587699189227 0.25000000000000 39.098 > 6 9 K 0.32728802015922 0.64587699189227 0.25000000000000 39.098 > 3 10 K 0.67271197984078 0.35412300810774 0.75000000000000 39.098 > 4 11 K 0.32728802015922 0.35412300810774 0.75000000000000 39.098 > 5 12 K 0.67271197984078 0.64587699189227 0.25000000000000 39.098 > 6 *13 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 > 7 14 Au 0.50000000000000 0.00000000000000 0.50000000000000 196.967 > 8 15 Au 0.00000000000000 0.50000000000000 0.00000000000000 196.967 > 7 16 Au 0.00000000000000 0.50000000000000 0.50000000000000 196.967 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 19.527266379999997 0.000000000000000 0.000000000000000 b 0.000000000000000 14.649600400000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.373067740000000 Atomic positions (fractional): *1 P 0.25000000000000 0.37604843600888 0.37500000000000 30.974 > 1 2 P 0.75000000000000 0.37604843600888 0.37500000000000 30.974 > 1 3 P 0.25000000000000 0.87604843600888 0.37500000000000 30.974 > 1 4 P 0.75000000000000 0.87604843600888 0.37500000000000 30.974 > 1 5 P 0.25000000000000 0.37604843600888 0.87500000000000 30.974 > 1 6 P 0.75000000000000 0.37604843600888 0.87500000000000 30.974 > 1 7 P 0.25000000000000 0.87604843600888 0.87500000000000 30.974 > 1 8 P 0.75000000000000 0.87604843600888 0.87500000000000 30.974 > 1 9 P 0.25000000000000 0.12395156399112 0.12500000000000 30.974 > 2 10 P 0.75000000000000 0.12395156399112 0.12500000000000 30.974 > 2 11 P 0.25000000000000 0.62395156399112 0.12500000000000 30.974 > 2 12 P 0.75000000000000 0.62395156399112 0.12500000000000 30.974 > 2 13 P 0.25000000000000 0.12395156399112 0.62500000000000 30.974 > 2 14 P 0.75000000000000 0.12395156399112 0.62500000000000 30.974 > 2 15 P 0.25000000000000 0.62395156399112 0.62500000000000 30.974 > 2 16 P 0.75000000000000 0.62395156399112 0.62500000000000 30.974 > 2 17 P 0.00000000000000 0.12604843600888 0.37500000000000 30.974 > 1 18 P 0.50000000000000 0.12604843600888 0.37500000000000 30.974 > 1 19 P 0.00000000000000 0.62604843600888 0.37500000000000 30.974 > 1 20 P 0.50000000000000 0.62604843600888 0.37500000000000 30.974 > 1 21 P 0.00000000000000 0.12604843600888 0.87500000000000 30.974 > 1 22 P 0.50000000000000 0.12604843600888 0.87500000000000 30.974 > 1 23 P 0.00000000000000 0.62604843600888 0.87500000000000 30.974 > 1 24 P 0.50000000000000 0.62604843600888 0.87500000000000 30.974 > 1 25 P 0.00000000000000 0.37395156399112 0.12500000000000 30.974 > 2 26 P 0.50000000000000 0.37395156399112 0.12500000000000 30.974 > 2 27 P 0.00000000000000 0.87395156399112 0.12500000000000 30.974 > 2 28 P 0.50000000000000 0.87395156399112 0.12500000000000 30.974 > 2 29 P 0.00000000000000 0.37395156399112 0.62500000000000 30.974 > 2 30 P 0.50000000000000 0.37395156399112 0.62500000000000 30.974 > 2 31 P 0.00000000000000 0.87395156399112 0.62500000000000 30.974 > 2 32 P 0.50000000000000 0.87395156399112 0.62500000000000 30.974 > 2 *33 K 0.41364401007961 0.07293849594613 0.12500000000000 39.098 > 3 34 K 0.91364401007961 0.07293849594613 0.12500000000000 39.098 > 3 35 K 0.41364401007961 0.57293849594613 0.12500000000000 39.098 > 3 36 K 0.91364401007961 0.57293849594613 0.12500000000000 39.098 > 3 37 K 0.41364401007961 0.07293849594613 0.62500000000000 39.098 > 3 38 K 0.91364401007961 0.07293849594613 0.62500000000000 39.098 > 3 39 K 0.41364401007961 0.57293849594613 0.62500000000000 39.098 > 3 40 K 0.91364401007961 0.57293849594613 0.62500000000000 39.098 > 3 41 K 0.08635598992039 0.42706150405387 0.37500000000000 39.098 > 4 42 K 0.58635598992039 0.42706150405387 0.37500000000000 39.098 > 4 43 K 0.08635598992039 0.92706150405387 0.37500000000000 39.098 > 4 44 K 0.58635598992039 0.92706150405387 0.37500000000000 39.098 > 4 45 K 0.08635598992039 0.42706150405387 0.87500000000000 39.098 > 4 46 K 0.58635598992039 0.42706150405387 0.87500000000000 39.098 > 4 47 K 0.08635598992039 0.92706150405387 0.87500000000000 39.098 > 4 48 K 0.58635598992039 0.92706150405387 0.87500000000000 39.098 > 4 49 K 0.41364401007961 0.42706150405387 0.37500000000000 39.098 > 5 50 K 0.91364401007961 0.42706150405387 0.37500000000000 39.098 > 5 51 K 0.41364401007961 0.92706150405387 0.37500000000000 39.098 > 5 52 K 0.91364401007961 0.92706150405387 0.37500000000000 39.098 > 5 53 K 0.41364401007961 0.42706150405387 0.87500000000000 39.098 > 5 54 K 0.91364401007961 0.42706150405387 0.87500000000000 39.098 > 5 55 K 0.41364401007961 0.92706150405387 0.87500000000000 39.098 > 5 56 K 0.91364401007961 0.92706150405387 0.87500000000000 39.098 > 5 57 K 0.08635598992039 0.07293849594613 0.12500000000000 39.098 > 6 58 K 0.58635598992039 0.07293849594613 0.12500000000000 39.098 > 6 59 K 0.08635598992039 0.57293849594613 0.12500000000000 39.098 > 6 60 K 0.58635598992039 0.57293849594613 0.12500000000000 39.098 > 6 61 K 0.08635598992039 0.07293849594613 0.62500000000000 39.098 > 6 62 K 0.58635598992039 0.07293849594613 0.62500000000000 39.098 > 6 63 K 0.08635598992039 0.57293849594613 0.62500000000000 39.098 > 6 64 K 0.58635598992039 0.57293849594613 0.62500000000000 39.098 > 6 65 K 0.16364401007961 0.32293849594613 0.12500000000000 39.098 > 3 66 K 0.66364401007961 0.32293849594613 0.12500000000000 39.098 > 3 67 K 0.16364401007961 0.82293849594613 0.12500000000000 39.098 > 3 68 K 0.66364401007961 0.82293849594613 0.12500000000000 39.098 > 3 69 K 0.16364401007961 0.32293849594613 0.62500000000000 39.098 > 3 70 K 0.66364401007961 0.32293849594613 0.62500000000000 39.098 > 3 71 K 0.16364401007961 0.82293849594613 0.62500000000000 39.098 > 3 72 K 0.66364401007961 0.82293849594613 0.62500000000000 39.098 > 3 73 K 0.33635598992039 0.17706150405387 0.37500000000000 39.098 > 4 74 K 0.83635598992039 0.17706150405387 0.37500000000000 39.098 > 4 75 K 0.33635598992039 0.67706150405387 0.37500000000000 39.098 > 4 76 K 0.83635598992039 0.67706150405387 0.37500000000000 39.098 > 4 77 K 0.33635598992039 0.17706150405387 0.87500000000000 39.098 > 4 78 K 0.83635598992039 0.17706150405387 0.87500000000000 39.098 > 4 79 K 0.33635598992039 0.67706150405387 0.87500000000000 39.098 > 4 80 K 0.83635598992039 0.67706150405387 0.87500000000000 39.098 > 4 81 K 0.16364401007961 0.17706150405387 0.37500000000000 39.098 > 5 82 K 0.66364401007961 0.17706150405387 0.37500000000000 39.098 > 5 83 K 0.16364401007961 0.67706150405387 0.37500000000000 39.098 > 5 84 K 0.66364401007961 0.67706150405387 0.37500000000000 39.098 > 5 85 K 0.16364401007961 0.17706150405387 0.87500000000000 39.098 > 5 86 K 0.66364401007961 0.17706150405387 0.87500000000000 39.098 > 5 87 K 0.16364401007961 0.67706150405387 0.87500000000000 39.098 > 5 88 K 0.66364401007961 0.67706150405387 0.87500000000000 39.098 > 5 89 K 0.33635598992039 0.32293849594613 0.12500000000000 39.098 > 6 90 K 0.83635598992039 0.32293849594613 0.12500000000000 39.098 > 6 91 K 0.33635598992039 0.82293849594613 0.12500000000000 39.098 > 6 92 K 0.83635598992039 0.82293849594613 0.12500000000000 39.098 > 6 93 K 0.33635598992039 0.32293849594613 0.62500000000000 39.098 > 6 94 K 0.83635598992039 0.32293849594613 0.62500000000000 39.098 > 6 95 K 0.33635598992039 0.82293849594613 0.62500000000000 39.098 > 6 96 K 0.83635598992039 0.82293849594613 0.62500000000000 39.098 > 6 *97 Au 0.25000000000000 0.00000000000000 0.00000000000000 196.967 > 7 98 Au 0.75000000000000 0.00000000000000 0.00000000000000 196.967 > 7 99 Au 0.25000000000000 0.50000000000000 0.00000000000000 196.967 > 7 100 Au 0.75000000000000 0.50000000000000 0.00000000000000 196.967 > 7 101 Au 0.25000000000000 0.00000000000000 0.50000000000000 196.967 > 7 102 Au 0.75000000000000 0.00000000000000 0.50000000000000 196.967 > 7 103 Au 0.25000000000000 0.50000000000000 0.50000000000000 196.967 > 7 104 Au 0.75000000000000 0.50000000000000 0.50000000000000 196.967 > 7 105 Au 0.25000000000000 0.00000000000000 0.25000000000000 196.967 > 8 106 Au 0.75000000000000 0.00000000000000 0.25000000000000 196.967 > 8 107 Au 0.25000000000000 0.50000000000000 0.25000000000000 196.967 > 8 108 Au 0.75000000000000 0.50000000000000 0.25000000000000 196.967 > 8 109 Au 0.25000000000000 0.00000000000000 0.75000000000000 196.967 > 8 110 Au 0.75000000000000 0.00000000000000 0.75000000000000 196.967 > 8 111 Au 0.25000000000000 0.50000000000000 0.75000000000000 196.967 > 8 112 Au 0.75000000000000 0.50000000000000 0.75000000000000 196.967 > 8 113 Au 0.00000000000000 0.25000000000000 0.00000000000000 196.967 > 7 114 Au 0.50000000000000 0.25000000000000 0.00000000000000 196.967 > 7 115 Au 0.00000000000000 0.75000000000000 0.00000000000000 196.967 > 7 116 Au 0.50000000000000 0.75000000000000 0.00000000000000 196.967 > 7 117 Au 0.00000000000000 0.25000000000000 0.50000000000000 196.967 > 7 118 Au 0.50000000000000 0.25000000000000 0.50000000000000 196.967 > 7 119 Au 0.00000000000000 0.75000000000000 0.50000000000000 196.967 > 7 120 Au 0.50000000000000 0.75000000000000 0.50000000000000 196.967 > 7 121 Au 0.00000000000000 0.25000000000000 0.25000000000000 196.967 > 8 122 Au 0.50000000000000 0.25000000000000 0.25000000000000 196.967 > 8 123 Au 0.00000000000000 0.75000000000000 0.25000000000000 196.967 > 8 124 Au 0.50000000000000 0.75000000000000 0.25000000000000 196.967 > 8 125 Au 0.00000000000000 0.25000000000000 0.75000000000000 196.967 > 8 126 Au 0.50000000000000 0.25000000000000 0.75000000000000 196.967 > 8 127 Au 0.00000000000000 0.75000000000000 0.75000000000000 196.967 > 8 128 Au 0.50000000000000 0.75000000000000 0.75000000000000 196.967 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.3933298 0.0000000 0.0000000 0.0000000 6.7715229 0.0000000 0.0000000 0.0000000 10.5817906 -------------------------- Born effective charges -------------------------- 1 P -1.3541905 0.0000000 0.0000000 0.0000000 -2.6238478 0.0000000 0.0000000 0.0000000 -2.6487921 2 P -1.3541905 0.0000000 0.0000000 0.0000000 -2.6238478 0.0000000 0.0000000 0.0000000 -2.6487921 3 K 1.1959570 0.1458134 0.0000000 0.2722715 1.1299150 0.0000000 0.0000000 0.0000000 1.1392046 4 K 1.1959570 0.1458134 0.0000000 0.2722715 1.1299150 0.0000000 0.0000000 0.0000000 1.1392046 5 K 1.1959570 -0.1458134 0.0000000 -0.2722715 1.1299150 0.0000000 0.0000000 0.0000000 1.1392046 6 K 1.1959570 -0.1458134 0.0000000 -0.2722715 1.1299150 0.0000000 0.0000000 0.0000000 1.1392046 7 Au -1.0377234 0.0000000 0.0000000 0.0000000 0.3640178 0.8478921 0.0000000 2.5234639 0.3703830 8 Au -1.0377234 0.0000000 0.0000000 0.0000000 0.3640178 -0.8478921 0.0000000 -2.5234639 0.3703830 ---------------------------------------------------------------------------- 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: 384/384 Permutation basis: 5712/5712 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 697 Number of blocks in projector: 697 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 146 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 121 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 121 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 121 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 110 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 78 Use standard eigh solver. Tree of FC basis block matrices: - (697, 684), data: False |-- (78, 78), data: True |-- (110, 108), data: True |-- (121, 118), data: True |-- (121, 118), data: True |-- (121, 118), data: True |-- (146, 144), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 160 - Time: 0.717 Solver_block: 160 / 160 - Time: 0.465 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.195 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zy) 0.00000000 (zy) Permutation basis: 384/384 Permutation basis: 5712/5712 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 697 Number of blocks in projector: 697 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 146 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 121 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 121 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 121 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 110 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 78 Use standard eigh solver. Tree of FC basis block matrices: - (697, 684), data: False |-- (78, 78), data: True |-- (110, 108), data: True |-- (121, 118), data: True |-- (121, 118), data: True |-- (121, 118), data: True |-- (146, 144), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zy) 0.00000000 (zy) 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 23:27:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:27:43]------------------------- 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. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.881816594999999 -3.662400100000000 0.000000000000000 b 4.881816594999999 3.662400100000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.186533870000000 Atomic positions (fractional): 1 P 0.74790312798223 0.25209687201777 0.75000000000000 30.974 2 P 0.25209687201777 0.74790312798223 0.25000000000000 30.974 3 K 0.68141102826696 0.97316501205149 0.25000000000000 39.098 4 K 0.31858897173304 0.02683498794851 0.75000000000000 39.098 5 K 0.97316501205149 0.68141102826696 0.75000000000000 39.098 6 K 0.02683498794851 0.31858897173304 0.25000000000000 39.098 7 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 8 Au 0.50000000000000 0.50000000000000 0.50000000000000 196.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.527266379999997 0.000000000000000 0.000000000000000 b 0.000000000000000 14.649600400000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.373067740000000 Atomic positions (fractional): 1 P 0.25000000000000 0.37604843600888 0.37500000000000 30.974 > 1 2 P 0.75000000000000 0.37604843600888 0.37500000000000 30.974 > 1 3 P 0.25000000000000 0.87604843600888 0.37500000000000 30.974 > 1 4 P 0.75000000000000 0.87604843600888 0.37500000000000 30.974 > 1 5 P 0.25000000000000 0.37604843600888 0.87500000000000 30.974 > 1 6 P 0.75000000000000 0.37604843600888 0.87500000000000 30.974 > 1 7 P 0.25000000000000 0.87604843600888 0.87500000000000 30.974 > 1 8 P 0.75000000000000 0.87604843600888 0.87500000000000 30.974 > 1 9 P 0.25000000000000 0.12395156399112 0.12500000000000 30.974 > 9 10 P 0.75000000000000 0.12395156399112 0.12500000000000 30.974 > 9 11 P 0.25000000000000 0.62395156399112 0.12500000000000 30.974 > 9 12 P 0.75000000000000 0.62395156399112 0.12500000000000 30.974 > 9 13 P 0.25000000000000 0.12395156399112 0.62500000000000 30.974 > 9 14 P 0.75000000000000 0.12395156399112 0.62500000000000 30.974 > 9 15 P 0.25000000000000 0.62395156399112 0.62500000000000 30.974 > 9 16 P 0.75000000000000 0.62395156399112 0.62500000000000 30.974 > 9 17 P 0.00000000000000 0.12604843600888 0.37500000000000 30.974 > 1 18 P 0.50000000000000 0.12604843600888 0.37500000000000 30.974 > 1 19 P 0.00000000000000 0.62604843600888 0.37500000000000 30.974 > 1 20 P 0.50000000000000 0.62604843600888 0.37500000000000 30.974 > 1 21 P 0.00000000000000 0.12604843600888 0.87500000000000 30.974 > 1 22 P 0.50000000000000 0.12604843600888 0.87500000000000 30.974 > 1 23 P 0.00000000000000 0.62604843600888 0.87500000000000 30.974 > 1 24 P 0.50000000000000 0.62604843600888 0.87500000000000 30.974 > 1 25 P 0.00000000000000 0.37395156399112 0.12500000000000 30.974 > 9 26 P 0.50000000000000 0.37395156399112 0.12500000000000 30.974 > 9 27 P 0.00000000000000 0.87395156399112 0.12500000000000 30.974 > 9 28 P 0.50000000000000 0.87395156399112 0.12500000000000 30.974 > 9 29 P 0.00000000000000 0.37395156399112 0.62500000000000 30.974 > 9 30 P 0.50000000000000 0.37395156399112 0.62500000000000 30.974 > 9 31 P 0.00000000000000 0.87395156399112 0.62500000000000 30.974 > 9 32 P 0.50000000000000 0.87395156399112 0.62500000000000 30.974 > 9 33 K 0.41364401007961 0.07293849594613 0.12500000000000 39.098 > 33 34 K 0.91364401007961 0.07293849594613 0.12500000000000 39.098 > 33 35 K 0.41364401007961 0.57293849594613 0.12500000000000 39.098 > 33 36 K 0.91364401007961 0.57293849594613 0.12500000000000 39.098 > 33 37 K 0.41364401007961 0.07293849594613 0.62500000000000 39.098 > 33 38 K 0.91364401007961 0.07293849594613 0.62500000000000 39.098 > 33 39 K 0.41364401007961 0.57293849594613 0.62500000000000 39.098 > 33 40 K 0.91364401007961 0.57293849594613 0.62500000000000 39.098 > 33 41 K 0.08635598992039 0.42706150405387 0.37500000000000 39.098 > 41 42 K 0.58635598992039 0.42706150405387 0.37500000000000 39.098 > 41 43 K 0.08635598992039 0.92706150405387 0.37500000000000 39.098 > 41 44 K 0.58635598992039 0.92706150405387 0.37500000000000 39.098 > 41 45 K 0.08635598992039 0.42706150405387 0.87500000000000 39.098 > 41 46 K 0.58635598992039 0.42706150405387 0.87500000000000 39.098 > 41 47 K 0.08635598992039 0.92706150405387 0.87500000000000 39.098 > 41 48 K 0.58635598992039 0.92706150405387 0.87500000000000 39.098 > 41 49 K 0.41364401007961 0.42706150405387 0.37500000000000 39.098 > 49 50 K 0.91364401007961 0.42706150405387 0.37500000000000 39.098 > 49 51 K 0.41364401007961 0.92706150405387 0.37500000000000 39.098 > 49 52 K 0.91364401007961 0.92706150405387 0.37500000000000 39.098 > 49 53 K 0.41364401007961 0.42706150405387 0.87500000000000 39.098 > 49 54 K 0.91364401007961 0.42706150405387 0.87500000000000 39.098 > 49 55 K 0.41364401007961 0.92706150405387 0.87500000000000 39.098 > 49 56 K 0.91364401007961 0.92706150405387 0.87500000000000 39.098 > 49 57 K 0.08635598992039 0.07293849594613 0.12500000000000 39.098 > 57 58 K 0.58635598992039 0.07293849594613 0.12500000000000 39.098 > 57 59 K 0.08635598992039 0.57293849594613 0.12500000000000 39.098 > 57 60 K 0.58635598992039 0.57293849594613 0.12500000000000 39.098 > 57 61 K 0.08635598992039 0.07293849594613 0.62500000000000 39.098 > 57 62 K 0.58635598992039 0.07293849594613 0.62500000000000 39.098 > 57 63 K 0.08635598992039 0.57293849594613 0.62500000000000 39.098 > 57 64 K 0.58635598992039 0.57293849594613 0.62500000000000 39.098 > 57 65 K 0.16364401007961 0.32293849594613 0.12500000000000 39.098 > 33 66 K 0.66364401007961 0.32293849594613 0.12500000000000 39.098 > 33 67 K 0.16364401007961 0.82293849594613 0.12500000000000 39.098 > 33 68 K 0.66364401007961 0.82293849594613 0.12500000000000 39.098 > 33 69 K 0.16364401007961 0.32293849594613 0.62500000000000 39.098 > 33 70 K 0.66364401007961 0.32293849594613 0.62500000000000 39.098 > 33 71 K 0.16364401007961 0.82293849594613 0.62500000000000 39.098 > 33 72 K 0.66364401007961 0.82293849594613 0.62500000000000 39.098 > 33 73 K 0.33635598992039 0.17706150405387 0.37500000000000 39.098 > 41 74 K 0.83635598992039 0.17706150405387 0.37500000000000 39.098 > 41 75 K 0.33635598992039 0.67706150405387 0.37500000000000 39.098 > 41 76 K 0.83635598992039 0.67706150405387 0.37500000000000 39.098 > 41 77 K 0.33635598992039 0.17706150405387 0.87500000000000 39.098 > 41 78 K 0.83635598992039 0.17706150405387 0.87500000000000 39.098 > 41 79 K 0.33635598992039 0.67706150405387 0.87500000000000 39.098 > 41 80 K 0.83635598992039 0.67706150405387 0.87500000000000 39.098 > 41 81 K 0.16364401007961 0.17706150405387 0.37500000000000 39.098 > 49 82 K 0.66364401007961 0.17706150405387 0.37500000000000 39.098 > 49 83 K 0.16364401007961 0.67706150405387 0.37500000000000 39.098 > 49 84 K 0.66364401007961 0.67706150405387 0.37500000000000 39.098 > 49 85 K 0.16364401007961 0.17706150405387 0.87500000000000 39.098 > 49 86 K 0.66364401007961 0.17706150405387 0.87500000000000 39.098 > 49 87 K 0.16364401007961 0.67706150405387 0.87500000000000 39.098 > 49 88 K 0.66364401007961 0.67706150405387 0.87500000000000 39.098 > 49 89 K 0.33635598992039 0.32293849594613 0.12500000000000 39.098 > 57 90 K 0.83635598992039 0.32293849594613 0.12500000000000 39.098 > 57 91 K 0.33635598992039 0.82293849594613 0.12500000000000 39.098 > 57 92 K 0.83635598992039 0.82293849594613 0.12500000000000 39.098 > 57 93 K 0.33635598992039 0.32293849594613 0.62500000000000 39.098 > 57 94 K 0.83635598992039 0.32293849594613 0.62500000000000 39.098 > 57 95 K 0.33635598992039 0.82293849594613 0.62500000000000 39.098 > 57 96 K 0.83635598992039 0.82293849594613 0.62500000000000 39.098 > 57 97 Au 0.25000000000000 0.00000000000000 0.00000000000000 196.967 > 97 98 Au 0.75000000000000 0.00000000000000 0.00000000000000 196.967 > 97 99 Au 0.25000000000000 0.50000000000000 0.00000000000000 196.967 > 97 100 Au 0.75000000000000 0.50000000000000 0.00000000000000 196.967 > 97 101 Au 0.25000000000000 0.00000000000000 0.50000000000000 196.967 > 97 102 Au 0.75000000000000 0.00000000000000 0.50000000000000 196.967 > 97 103 Au 0.25000000000000 0.50000000000000 0.50000000000000 196.967 > 97 104 Au 0.75000000000000 0.50000000000000 0.50000000000000 196.967 > 97 105 Au 0.25000000000000 0.00000000000000 0.25000000000000 196.967 > 105 106 Au 0.75000000000000 0.00000000000000 0.25000000000000 196.967 > 105 107 Au 0.25000000000000 0.50000000000000 0.25000000000000 196.967 > 105 108 Au 0.75000000000000 0.50000000000000 0.25000000000000 196.967 > 105 109 Au 0.25000000000000 0.00000000000000 0.75000000000000 196.967 > 105 110 Au 0.75000000000000 0.00000000000000 0.75000000000000 196.967 > 105 111 Au 0.25000000000000 0.50000000000000 0.75000000000000 196.967 > 105 112 Au 0.75000000000000 0.50000000000000 0.75000000000000 196.967 > 105 113 Au 0.00000000000000 0.25000000000000 0.00000000000000 196.967 > 97 114 Au 0.50000000000000 0.25000000000000 0.00000000000000 196.967 > 97 115 Au 0.00000000000000 0.75000000000000 0.00000000000000 196.967 > 97 116 Au 0.50000000000000 0.75000000000000 0.00000000000000 196.967 > 97 117 Au 0.00000000000000 0.25000000000000 0.50000000000000 196.967 > 97 118 Au 0.50000000000000 0.25000000000000 0.50000000000000 196.967 > 97 119 Au 0.00000000000000 0.75000000000000 0.50000000000000 196.967 > 97 120 Au 0.50000000000000 0.75000000000000 0.50000000000000 196.967 > 97 121 Au 0.00000000000000 0.25000000000000 0.25000000000000 196.967 > 105 122 Au 0.50000000000000 0.25000000000000 0.25000000000000 196.967 > 105 123 Au 0.00000000000000 0.75000000000000 0.25000000000000 196.967 > 105 124 Au 0.50000000000000 0.75000000000000 0.25000000000000 196.967 > 105 125 Au 0.00000000000000 0.25000000000000 0.75000000000000 196.967 > 105 126 Au 0.50000000000000 0.25000000000000 0.75000000000000 196.967 > 105 127 Au 0.00000000000000 0.75000000000000 0.75000000000000 196.967 > 105 128 Au 0.50000000000000 0.75000000000000 0.75000000000000 196.967 > 105 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.3933298 0.0000000 0.0000000 0.0000000 6.7715229 0.0000000 0.0000000 0.0000000 10.5817906 -------------------------- Born effective charges -------------------------- 1 P -1.3541905 0.0000000 0.0000000 0.0000000 -2.6238478 0.0000000 0.0000000 0.0000000 -2.6487921 2 P -1.3541905 0.0000000 0.0000000 0.0000000 -2.6238478 0.0000000 0.0000000 0.0000000 -2.6487921 3 K 1.1959570 0.1458134 0.0000000 0.2722715 1.1299150 0.0000000 0.0000000 0.0000000 1.1392046 4 K 1.1959570 0.1458134 0.0000000 0.2722715 1.1299150 0.0000000 0.0000000 0.0000000 1.1392046 5 K 1.1959570 -0.1458134 0.0000000 -0.2722715 1.1299150 0.0000000 0.0000000 0.0000000 1.1392046 6 K 1.1959570 -0.1458134 0.0000000 -0.2722715 1.1299150 0.0000000 0.0000000 0.0000000 1.1392046 7 Au -1.0377234 0.0000000 0.0000000 0.0000000 0.3640178 0.8478921 0.0000000 2.5234639 0.3703830 8 Au -1.0377234 0.0000000 0.0000000 0.0000000 0.3640178 -0.8478921 0.0000000 -2.5234639 0.3703830 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (zyz) 0.00000001 (zyz) 0.00000001 (zzy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000001 (yz) 0.00000001 (yz) 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 23:27:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:27:54]------------------------- 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. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.881816594999999 -3.662400100000000 0.000000000000000 b 4.881816594999999 3.662400100000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.186533870000000 Atomic positions (fractional): 1 P 0.74790312798223 0.25209687201777 0.75000000000000 30.974 2 P 0.25209687201777 0.74790312798223 0.25000000000000 30.974 3 K 0.68141102826696 0.97316501205149 0.25000000000000 39.098 4 K 0.31858897173304 0.02683498794851 0.75000000000000 39.098 5 K 0.97316501205149 0.68141102826696 0.75000000000000 39.098 6 K 0.02683498794851 0.31858897173304 0.25000000000000 39.098 7 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 8 Au 0.50000000000000 0.50000000000000 0.50000000000000 196.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.527266379999997 0.000000000000000 0.000000000000000 b 0.000000000000000 14.649600400000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.373067740000000 Atomic positions (fractional): 1 P 0.25000000000000 0.37604843600888 0.37500000000000 30.974 > 1 2 P 0.75000000000000 0.37604843600888 0.37500000000000 30.974 > 1 3 P 0.25000000000000 0.87604843600888 0.37500000000000 30.974 > 1 4 P 0.75000000000000 0.87604843600888 0.37500000000000 30.974 > 1 5 P 0.25000000000000 0.37604843600888 0.87500000000000 30.974 > 1 6 P 0.75000000000000 0.37604843600888 0.87500000000000 30.974 > 1 7 P 0.25000000000000 0.87604843600888 0.87500000000000 30.974 > 1 8 P 0.75000000000000 0.87604843600888 0.87500000000000 30.974 > 1 9 P 0.25000000000000 0.12395156399112 0.12500000000000 30.974 > 9 10 P 0.75000000000000 0.12395156399112 0.12500000000000 30.974 > 9 11 P 0.25000000000000 0.62395156399112 0.12500000000000 30.974 > 9 12 P 0.75000000000000 0.62395156399112 0.12500000000000 30.974 > 9 13 P 0.25000000000000 0.12395156399112 0.62500000000000 30.974 > 9 14 P 0.75000000000000 0.12395156399112 0.62500000000000 30.974 > 9 15 P 0.25000000000000 0.62395156399112 0.62500000000000 30.974 > 9 16 P 0.75000000000000 0.62395156399112 0.62500000000000 30.974 > 9 17 P 0.00000000000000 0.12604843600888 0.37500000000000 30.974 > 1 18 P 0.50000000000000 0.12604843600888 0.37500000000000 30.974 > 1 19 P 0.00000000000000 0.62604843600888 0.37500000000000 30.974 > 1 20 P 0.50000000000000 0.62604843600888 0.37500000000000 30.974 > 1 21 P 0.00000000000000 0.12604843600888 0.87500000000000 30.974 > 1 22 P 0.50000000000000 0.12604843600888 0.87500000000000 30.974 > 1 23 P 0.00000000000000 0.62604843600888 0.87500000000000 30.974 > 1 24 P 0.50000000000000 0.62604843600888 0.87500000000000 30.974 > 1 25 P 0.00000000000000 0.37395156399112 0.12500000000000 30.974 > 9 26 P 0.50000000000000 0.37395156399112 0.12500000000000 30.974 > 9 27 P 0.00000000000000 0.87395156399112 0.12500000000000 30.974 > 9 28 P 0.50000000000000 0.87395156399112 0.12500000000000 30.974 > 9 29 P 0.00000000000000 0.37395156399112 0.62500000000000 30.974 > 9 30 P 0.50000000000000 0.37395156399112 0.62500000000000 30.974 > 9 31 P 0.00000000000000 0.87395156399112 0.62500000000000 30.974 > 9 32 P 0.50000000000000 0.87395156399112 0.62500000000000 30.974 > 9 33 K 0.41364401007961 0.07293849594613 0.12500000000000 39.098 > 33 34 K 0.91364401007961 0.07293849594613 0.12500000000000 39.098 > 33 35 K 0.41364401007961 0.57293849594613 0.12500000000000 39.098 > 33 36 K 0.91364401007961 0.57293849594613 0.12500000000000 39.098 > 33 37 K 0.41364401007961 0.07293849594613 0.62500000000000 39.098 > 33 38 K 0.91364401007961 0.07293849594613 0.62500000000000 39.098 > 33 39 K 0.41364401007961 0.57293849594613 0.62500000000000 39.098 > 33 40 K 0.91364401007961 0.57293849594613 0.62500000000000 39.098 > 33 41 K 0.08635598992039 0.42706150405387 0.37500000000000 39.098 > 41 42 K 0.58635598992039 0.42706150405387 0.37500000000000 39.098 > 41 43 K 0.08635598992039 0.92706150405387 0.37500000000000 39.098 > 41 44 K 0.58635598992039 0.92706150405387 0.37500000000000 39.098 > 41 45 K 0.08635598992039 0.42706150405387 0.87500000000000 39.098 > 41 46 K 0.58635598992039 0.42706150405387 0.87500000000000 39.098 > 41 47 K 0.08635598992039 0.92706150405387 0.87500000000000 39.098 > 41 48 K 0.58635598992039 0.92706150405387 0.87500000000000 39.098 > 41 49 K 0.41364401007961 0.42706150405387 0.37500000000000 39.098 > 49 50 K 0.91364401007961 0.42706150405387 0.37500000000000 39.098 > 49 51 K 0.41364401007961 0.92706150405387 0.37500000000000 39.098 > 49 52 K 0.91364401007961 0.92706150405387 0.37500000000000 39.098 > 49 53 K 0.41364401007961 0.42706150405387 0.87500000000000 39.098 > 49 54 K 0.91364401007961 0.42706150405387 0.87500000000000 39.098 > 49 55 K 0.41364401007961 0.92706150405387 0.87500000000000 39.098 > 49 56 K 0.91364401007961 0.92706150405387 0.87500000000000 39.098 > 49 57 K 0.08635598992039 0.07293849594613 0.12500000000000 39.098 > 57 58 K 0.58635598992039 0.07293849594613 0.12500000000000 39.098 > 57 59 K 0.08635598992039 0.57293849594613 0.12500000000000 39.098 > 57 60 K 0.58635598992039 0.57293849594613 0.12500000000000 39.098 > 57 61 K 0.08635598992039 0.07293849594613 0.62500000000000 39.098 > 57 62 K 0.58635598992039 0.07293849594613 0.62500000000000 39.098 > 57 63 K 0.08635598992039 0.57293849594613 0.62500000000000 39.098 > 57 64 K 0.58635598992039 0.57293849594613 0.62500000000000 39.098 > 57 65 K 0.16364401007961 0.32293849594613 0.12500000000000 39.098 > 33 66 K 0.66364401007961 0.32293849594613 0.12500000000000 39.098 > 33 67 K 0.16364401007961 0.82293849594613 0.12500000000000 39.098 > 33 68 K 0.66364401007961 0.82293849594613 0.12500000000000 39.098 > 33 69 K 0.16364401007961 0.32293849594613 0.62500000000000 39.098 > 33 70 K 0.66364401007961 0.32293849594613 0.62500000000000 39.098 > 33 71 K 0.16364401007961 0.82293849594613 0.62500000000000 39.098 > 33 72 K 0.66364401007961 0.82293849594613 0.62500000000000 39.098 > 33 73 K 0.33635598992039 0.17706150405387 0.37500000000000 39.098 > 41 74 K 0.83635598992039 0.17706150405387 0.37500000000000 39.098 > 41 75 K 0.33635598992039 0.67706150405387 0.37500000000000 39.098 > 41 76 K 0.83635598992039 0.67706150405387 0.37500000000000 39.098 > 41 77 K 0.33635598992039 0.17706150405387 0.87500000000000 39.098 > 41 78 K 0.83635598992039 0.17706150405387 0.87500000000000 39.098 > 41 79 K 0.33635598992039 0.67706150405387 0.87500000000000 39.098 > 41 80 K 0.83635598992039 0.67706150405387 0.87500000000000 39.098 > 41 81 K 0.16364401007961 0.17706150405387 0.37500000000000 39.098 > 49 82 K 0.66364401007961 0.17706150405387 0.37500000000000 39.098 > 49 83 K 0.16364401007961 0.67706150405387 0.37500000000000 39.098 > 49 84 K 0.66364401007961 0.67706150405387 0.37500000000000 39.098 > 49 85 K 0.16364401007961 0.17706150405387 0.87500000000000 39.098 > 49 86 K 0.66364401007961 0.17706150405387 0.87500000000000 39.098 > 49 87 K 0.16364401007961 0.67706150405387 0.87500000000000 39.098 > 49 88 K 0.66364401007961 0.67706150405387 0.87500000000000 39.098 > 49 89 K 0.33635598992039 0.32293849594613 0.12500000000000 39.098 > 57 90 K 0.83635598992039 0.32293849594613 0.12500000000000 39.098 > 57 91 K 0.33635598992039 0.82293849594613 0.12500000000000 39.098 > 57 92 K 0.83635598992039 0.82293849594613 0.12500000000000 39.098 > 57 93 K 0.33635598992039 0.32293849594613 0.62500000000000 39.098 > 57 94 K 0.83635598992039 0.32293849594613 0.62500000000000 39.098 > 57 95 K 0.33635598992039 0.82293849594613 0.62500000000000 39.098 > 57 96 K 0.83635598992039 0.82293849594613 0.62500000000000 39.098 > 57 97 Au 0.25000000000000 0.00000000000000 0.00000000000000 196.967 > 97 98 Au 0.75000000000000 0.00000000000000 0.00000000000000 196.967 > 97 99 Au 0.25000000000000 0.50000000000000 0.00000000000000 196.967 > 97 100 Au 0.75000000000000 0.50000000000000 0.00000000000000 196.967 > 97 101 Au 0.25000000000000 0.00000000000000 0.50000000000000 196.967 > 97 102 Au 0.75000000000000 0.00000000000000 0.50000000000000 196.967 > 97 103 Au 0.25000000000000 0.50000000000000 0.50000000000000 196.967 > 97 104 Au 0.75000000000000 0.50000000000000 0.50000000000000 196.967 > 97 105 Au 0.25000000000000 0.00000000000000 0.25000000000000 196.967 > 105 106 Au 0.75000000000000 0.00000000000000 0.25000000000000 196.967 > 105 107 Au 0.25000000000000 0.50000000000000 0.25000000000000 196.967 > 105 108 Au 0.75000000000000 0.50000000000000 0.25000000000000 196.967 > 105 109 Au 0.25000000000000 0.00000000000000 0.75000000000000 196.967 > 105 110 Au 0.75000000000000 0.00000000000000 0.75000000000000 196.967 > 105 111 Au 0.25000000000000 0.50000000000000 0.75000000000000 196.967 > 105 112 Au 0.75000000000000 0.50000000000000 0.75000000000000 196.967 > 105 113 Au 0.00000000000000 0.25000000000000 0.00000000000000 196.967 > 97 114 Au 0.50000000000000 0.25000000000000 0.00000000000000 196.967 > 97 115 Au 0.00000000000000 0.75000000000000 0.00000000000000 196.967 > 97 116 Au 0.50000000000000 0.75000000000000 0.00000000000000 196.967 > 97 117 Au 0.00000000000000 0.25000000000000 0.50000000000000 196.967 > 97 118 Au 0.50000000000000 0.25000000000000 0.50000000000000 196.967 > 97 119 Au 0.00000000000000 0.75000000000000 0.50000000000000 196.967 > 97 120 Au 0.50000000000000 0.75000000000000 0.50000000000000 196.967 > 97 121 Au 0.00000000000000 0.25000000000000 0.25000000000000 196.967 > 105 122 Au 0.50000000000000 0.25000000000000 0.25000000000000 196.967 > 105 123 Au 0.00000000000000 0.75000000000000 0.25000000000000 196.967 > 105 124 Au 0.50000000000000 0.75000000000000 0.25000000000000 196.967 > 105 125 Au 0.00000000000000 0.25000000000000 0.75000000000000 196.967 > 105 126 Au 0.50000000000000 0.25000000000000 0.75000000000000 196.967 > 105 127 Au 0.00000000000000 0.75000000000000 0.75000000000000 196.967 > 105 128 Au 0.50000000000000 0.75000000000000 0.75000000000000 196.967 > 105 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.3933298 0.0000000 0.0000000 0.0000000 6.7715229 0.0000000 0.0000000 0.0000000 10.5817906 -------------------------- Born effective charges -------------------------- 1 P -1.3541905 0.0000000 0.0000000 0.0000000 -2.6238478 0.0000000 0.0000000 0.0000000 -2.6487921 2 P -1.3541905 0.0000000 0.0000000 0.0000000 -2.6238478 0.0000000 0.0000000 0.0000000 -2.6487921 3 K 1.1959570 0.1458134 0.0000000 0.2722715 1.1299150 0.0000000 0.0000000 0.0000000 1.1392046 4 K 1.1959570 0.1458134 0.0000000 0.2722715 1.1299150 0.0000000 0.0000000 0.0000000 1.1392046 5 K 1.1959570 -0.1458134 0.0000000 -0.2722715 1.1299150 0.0000000 0.0000000 0.0000000 1.1392046 6 K 1.1959570 -0.1458134 0.0000000 -0.2722715 1.1299150 0.0000000 0.0000000 0.0000000 1.1392046 7 Au -1.0377234 0.0000000 0.0000000 0.0000000 0.3640178 0.8478921 0.0000000 2.5234639 0.3703830 8 Au -1.0377234 0.0000000 0.0000000 0.0000000 0.3640178 -0.8478921 0.0000000 -2.5234639 0.3703830 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (zyz) 0.00000001 (zyz) 0.00000001 (zzy) Max drift of fc2: 0.00000000 (zy) 0.00000000 (zy) --------------------------- 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 ... [ 9 9 8 ] 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: 0.69, Number of G-points: 291, Lambda: 0.20 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/125) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 125 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 1.418 ( 0.000 0.000 0.000) 0.000 1.443 ( 0.000 0.000 0.000) 0.000 1.977 ( 0.000 0.000 0.000) 0.000 2.122 ( 0.000 0.000 0.000) 0.000 2.201 ( 0.000 0.000 0.000) 0.000 2.441 ( 0.000 0.000 0.000) 0.000 2.498 ( 0.000 0.000 0.000) 0.000 2.503 ( 0.000 0.000 0.000) 0.000 2.979 ( 0.000 0.000 0.000) 0.000 3.030 ( 0.000 0.000 0.000) 0.000 3.444 ( 0.000 0.000 0.000) 0.000 3.716 ( 0.000 0.000 0.000) 0.000 3.884 ( 0.000 0.000 0.000) 0.000 4.018 ( 0.000 0.000 0.000) 0.000 4.488 ( 0.000 0.000 0.000) 0.000 4.933 ( 0.000 0.000 0.000) 0.000 5.700 ( 0.000 0.000 0.000) 0.000 7.815 ( 0.000 0.000 0.000) 0.000 7.960 ( 0.000 0.000 0.000) 0.000 8.879 ( 0.000 0.000 0.000) 0.000 9.619 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/125) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.329 ( 3.488 -18.376 0.000) 18.704 0.369 ( 21.177 -8.254 0.000) 22.729 0.573 ( 11.529 -27.493 0.000) 29.812 1.430 ( -0.577 0.380 0.000) 0.691 1.438 ( 0.039 -1.768 0.000) 1.768 2.060 ( 8.862 -3.545 0.000) 9.545 2.097 ( -3.128 0.852 0.000) 3.242 2.206 ( -0.834 0.730 0.000) 1.108 2.320 ( 2.016 12.560 0.000) 12.721 2.516 ( 14.210 8.405 0.000) 16.510 2.704 ( 1.839 -12.487 0.000) 12.622 3.052 ( -2.709 -4.286 0.000) 5.071 3.281 ( -20.480 -6.914 0.000) 21.616 3.484 ( 0.506 -1.932 0.000) 1.998 3.752 ( 4.930 6.809 0.000) 8.406 3.862 ( -1.240 1.999 0.000) 2.352 3.995 ( -16.252 -1.958 0.000) 16.369 4.464 ( -7.532 -2.459 0.000) 7.924 4.991 ( 8.241 -0.692 0.000) 8.270 5.893 ( 24.052 17.703 0.000) 29.864 7.825 ( 0.217 -1.162 0.000) 1.182 7.970 ( -0.253 -1.362 0.000) 1.385 9.376 ( -24.003 -17.036 0.000) 29.434 9.616 ( -0.650 -0.053 0.000) 0.653 ======================= Grid point 2 (3/125) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.626 ( 2.849 -15.723 0.000) 15.979 0.723 ( 17.425 -9.000 0.000) 19.612 1.071 ( 8.984 -21.805 0.000) 23.583 1.402 ( -0.564 1.836 0.000) 1.921 1.488 ( -0.402 -4.410 0.000) 4.428 2.034 ( -4.010 1.689 0.000) 4.351 2.164 ( 2.571 11.596 0.000) 11.878 2.188 ( -0.188 0.075 0.000) 0.203 2.251 ( 14.144 -2.656 0.000) 14.391 2.570 ( 15.502 6.875 0.000) 16.958 2.917 ( 3.110 -11.765 0.000) 12.169 3.036 ( -9.613 -1.048 0.000) 9.670 3.211 ( -7.854 -7.340 0.000) 10.750 3.511 ( 1.244 -0.912 0.000) 1.543 3.670 ( -4.297 5.574 0.000) 7.038 3.796 ( -2.364 3.948 0.000) 4.602 3.816 ( -10.724 3.262 0.000) 11.210 4.388 ( -13.094 -2.839 0.000) 13.398 5.113 ( 9.588 -1.329 0.000) 9.680 5.894 ( 11.817 9.309 0.000) 15.043 7.852 ( 0.226 -1.831 0.000) 1.845 7.993 ( -0.279 -2.047 0.000) 2.066 9.354 ( -11.289 -6.566 0.000) 13.060 9.609 ( -0.872 -0.399 0.000) 0.959 ======================= Grid point 3 (4/125) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.858 ( 1.776 -10.921 0.000) 11.064 1.020 ( 11.514 -7.605 0.000) 13.799 1.368 ( -0.394 1.700 0.000) 1.745 1.415 ( 5.035 -12.521 0.000) 13.495 1.559 ( -0.672 -5.828 0.000) 5.867 1.967 ( -1.096 3.115 0.000) 3.302 2.023 ( 0.163 8.929 0.000) 8.930 2.203 ( 0.391 -1.897 0.000) 1.937 2.434 ( 15.543 1.608 0.000) 15.626 2.643 ( 11.970 5.056 0.000) 12.994 2.941 ( -6.726 -1.459 0.000) 6.883 3.126 ( 3.746 -10.481 0.000) 11.130 3.272 ( -5.422 -8.960 0.000) 10.473 3.462 ( -19.784 1.310 0.000) 19.828 3.566 ( 4.746 -0.512 0.000) 4.774 3.691 ( -3.182 5.647 0.000) 6.481 3.704 ( 6.188 7.633 0.000) 9.826 4.252 ( -16.008 -1.176 0.000) 16.051 5.234 ( 6.958 -1.739 0.000) 7.172 5.878 ( 6.013 6.064 0.000) 8.540 7.881 ( 0.088 -1.658 0.000) 1.660 8.021 ( -0.132 -1.764 0.000) 1.769 9.322 ( -6.102 -2.478 0.000) 6.585 9.609 ( -0.587 -0.650 0.000) 0.876 ======================= Grid point 4 (5/125) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( 0.538 -3.891 0.000) 3.928 1.194 ( 4.026 -3.078 0.000) 5.067 1.347 ( -0.094 0.649 0.000) 0.655 1.568 ( 1.354 -3.516 0.000) 3.768 1.641 ( -0.582 -4.930 0.000) 4.964 1.890 ( 2.305 7.311 0.000) 7.666 1.939 ( -2.344 -0.107 0.000) 2.346 2.240 ( 0.204 -1.652 0.000) 1.664 2.532 ( 7.158 2.892 0.000) 7.720 2.682 ( 4.333 1.793 0.000) 4.690 2.977 ( 5.394 -4.811 0.000) 7.228 3.194 ( -17.451 3.235 0.000) 17.748 3.307 ( 2.988 -6.984 0.000) 7.596 3.346 ( -2.253 -4.199 0.000) 4.765 3.564 ( -2.782 5.347 0.000) 6.027 3.579 ( 1.567 2.695 0.000) 3.117 3.771 ( 11.573 -0.265 0.000) 11.576 4.076 ( -13.335 0.646 0.000) 13.351 5.312 ( 2.547 -0.950 0.000) 2.718 5.855 ( 1.789 2.372 0.000) 2.971 7.900 ( 0.006 -0.666 0.000) 0.666 8.040 ( -0.023 -0.688 0.000) 0.688 9.298 ( -2.021 -0.585 0.000) 2.104 9.613 ( -0.178 -0.322 0.000) 0.368 ======================= Grid point 10 (6/125) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.236 ( 10.282 0.000 0.000) 10.282 0.309 ( 14.101 0.000 0.000) 14.101 0.744 ( 28.941 0.000 0.000) 28.941 1.411 ( -0.634 -0.000 0.000) 0.634 1.436 ( -0.541 -0.000 0.000) 0.541 2.055 ( -5.098 -0.000 0.000) 5.098 2.157 ( 8.232 0.000 0.000) 8.232 2.227 ( 8.417 0.000 0.000) 8.417 2.536 ( 2.781 0.000 0.000) 2.781 2.548 ( 3.626 0.000 0.000) 3.626 2.876 ( 12.603 0.000 0.000) 12.603 2.898 ( -6.207 -0.000 0.000) 6.207 2.996 ( -2.587 -0.000 0.000) 2.587 3.456 ( -2.534 -0.000 0.000) 2.534 3.761 ( -15.362 -0.000 0.000) 15.362 3.856 ( -2.383 -0.000 0.000) 2.383 3.874 ( 3.144 0.000 0.000) 3.144 4.321 ( -13.740 -0.000 0.000) 13.740 5.074 ( 8.396 0.000 0.000) 8.396 6.358 ( -0.342 -0.000 0.000) 0.342 7.821 ( 0.484 0.000 0.000) 0.484 7.954 ( -0.552 -0.000 0.000) 0.552 8.874 ( -0.415 -0.000 0.000) 0.415 9.619 ( 0.006 0.000 0.000) 0.006 ======================= Grid point 11 (7/125) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.459 ( 7.264 -12.125 0.000) 14.135 0.638 ( 10.158 -17.504 0.000) 20.238 1.070 ( 21.202 -4.623 0.000) 21.700 1.407 ( -1.423 0.043 0.000) 1.423 1.434 ( -0.415 -1.567 0.000) 1.621 1.990 ( -5.538 0.226 0.000) 5.543 2.184 ( -0.335 -0.175 0.000) 0.378 2.387 ( 3.570 12.820 0.000) 13.307 2.421 ( 19.152 -0.837 0.000) 19.171 2.775 ( 3.989 -12.413 0.000) 13.038 2.818 ( -0.084 1.723 0.000) 1.725 2.975 ( 8.027 3.786 0.000) 8.875 3.023 ( -4.135 -3.770 0.000) 5.595 3.381 ( -15.553 -3.818 0.000) 16.014 3.644 ( -1.361 2.050 0.000) 2.461 3.808 ( -3.329 1.992 0.000) 3.879 3.892 ( 4.468 3.403 0.000) 5.617 4.169 ( -16.807 -3.348 0.000) 17.137 5.170 ( 5.370 -1.770 0.000) 5.654 6.204 ( 4.026 14.292 0.000) 14.849 7.834 ( 0.517 -0.934 0.000) 1.067 7.959 ( -0.595 -1.602 0.000) 1.708 9.025 ( -7.595 -15.724 0.000) 17.463 9.614 ( 0.210 0.585 0.000) 0.621 ======================= Grid point 12 (8/125) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.716 ( 4.875 -11.874 0.000) 12.836 0.984 ( 8.511 -13.032 0.000) 15.565 1.344 ( 10.717 -6.817 0.000) 12.702 1.378 ( -1.621 1.075 0.000) 1.945 1.474 ( -0.727 -4.213 0.000) 4.275 1.932 ( -4.607 -0.357 0.000) 4.621 2.184 ( -0.325 -0.695 0.000) 0.767 2.232 ( 3.283 12.849 0.000) 13.262 2.593 ( 5.310 -0.082 0.000) 5.310 2.794 ( -0.761 3.209 0.000) 3.298 2.929 ( 3.090 3.475 0.000) 4.650 3.005 ( 4.331 -11.614 0.000) 12.395 3.089 ( -1.921 -8.275 0.000) 8.495 3.282 ( -5.423 1.288 0.000) 5.574 3.655 ( 7.127 1.208 0.000) 7.228 3.722 ( -3.976 3.877 0.000) 5.553 3.875 ( 4.209 5.262 0.000) 6.739 4.047 ( -12.573 -3.251 0.000) 12.986 5.241 ( 0.906 -2.714 0.000) 2.861 6.053 ( 1.241 10.033 0.000) 10.110 7.858 ( 0.258 -1.490 0.000) 1.512 7.986 ( -0.321 -2.413 0.000) 2.435 9.134 ( -7.125 -10.345 0.000) 12.561 9.611 ( 0.607 0.351 0.000) 0.701 ======================= Grid point 13 (9/125) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.914 ( 3.061 -7.766 0.000) 8.348 1.203 ( 5.816 -4.189 0.000) 7.168 1.346 ( -1.633 0.531 0.000) 1.717 1.508 ( 1.777 -5.513 0.000) 5.793 1.543 ( -0.709 -5.928 0.000) 5.970 1.896 ( -3.565 -0.550 0.000) 3.607 2.079 ( 3.270 11.579 0.000) 12.031 2.201 ( -0.860 -2.310 0.000) 2.465 2.561 ( -7.322 2.804 0.000) 7.840 2.626 ( -14.227 -0.763 0.000) 14.248 3.092 ( 16.301 -2.905 0.000) 16.558 3.185 ( -0.444 6.965 0.000) 6.979 3.206 ( 2.854 -7.440 0.000) 7.968 3.219 ( 4.159 -9.849 0.000) 10.691 3.605 ( -4.151 5.141 0.000) 6.608 3.694 ( 4.307 5.389 0.000) 6.899 3.811 ( -7.183 1.371 0.000) 7.313 4.055 ( 11.616 -0.519 0.000) 11.628 5.269 ( -3.927 -3.083 0.000) 4.992 5.921 ( -2.595 6.182 0.000) 6.705 7.883 ( 0.028 -1.480 0.000) 1.480 8.019 ( -0.063 -1.976 0.000) 1.977 9.197 ( -4.349 -7.049 0.000) 8.283 9.618 ( 0.943 0.048 0.000) 0.944 ======================= Grid point 14 (10/125) ======================= q-point: (-0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.011 ( 1.615 -1.318 0.000) 2.084 1.219 ( -2.259 4.996 0.000) 5.483 1.329 ( -1.375 -0.673 0.000) 1.531 1.566 ( -1.204 -1.979 0.000) 2.316 1.634 ( -0.027 -6.126 0.000) 6.126 1.838 ( -3.272 3.327 0.000) 4.666 1.993 ( 3.488 3.870 0.000) 5.210 2.222 ( -2.925 -2.665 0.000) 3.957 2.380 ( -12.521 1.337 0.000) 12.593 2.554 ( -8.690 -2.732 0.000) 9.110 3.085 ( 3.394 7.470 0.000) 8.205 3.264 ( -0.002 -8.282 0.000) 8.282 3.355 ( 0.808 0.238 0.000) 0.842 3.423 ( 17.172 -3.471 0.000) 17.520 3.515 ( -1.111 -1.699 0.000) 2.030 3.594 ( -4.872 5.258 0.000) 7.168 3.712 ( 1.045 5.626 0.000) 5.723 4.255 ( 18.602 -0.403 0.000) 18.606 5.237 ( -8.727 -1.933 0.000) 8.939 5.815 ( -5.148 1.799 0.000) 5.453 7.900 ( -0.027 -0.667 0.000) 0.668 8.040 ( 0.023 -0.725 0.000) 0.725 9.259 ( -1.221 -5.539 0.000) 5.672 9.629 ( 1.276 0.215 0.000) 1.294 ======================= Grid point 15 (11/125) ======================= q-point: (-0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.984 ( 0.275 6.320 0.000) 6.326 1.015 ( -11.464 10.464 0.000) 15.521 1.338 ( -0.640 -1.993 0.000) 2.094 1.531 ( -0.962 5.727 0.000) 5.807 1.660 ( 0.957 5.385 0.000) 5.469 1.816 ( -2.890 -7.917 0.000) 8.428 2.014 ( 2.826 -0.799 0.000) 2.937 2.205 ( -5.610 -1.867 0.000) 5.913 2.266 ( -5.534 0.687 0.000) 5.576 2.472 ( -10.181 -0.320 0.000) 10.186 3.057 ( 6.756 3.317 0.000) 7.527 3.240 ( -2.435 9.186 0.000) 9.503 3.372 ( -0.021 -5.027 0.000) 5.027 3.478 ( -8.654 -3.309 0.000) 9.265 3.539 ( 1.882 5.133 0.000) 5.467 3.622 ( 1.953 -7.345 0.000) 7.600 3.779 ( 21.660 1.611 0.000) 21.720 4.447 ( 15.406 1.224 0.000) 15.454 5.132 ( -12.150 -0.379 0.000) 12.156 5.751 ( -6.365 -1.705 0.000) 6.589 7.900 ( -0.026 0.688 0.000) 0.689 8.041 ( 0.044 0.630 0.000) 0.631 9.338 ( 1.210 -4.714 0.000) 4.867 9.640 ( 1.860 0.637 0.000) 1.966 ======================= Grid point 16 (12/125) ======================= q-point: (-0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.680 ( -14.035 13.198 0.000) 19.266 0.832 ( -0.538 13.072 0.000) 13.083 1.347 ( -0.854 17.590 0.000) 17.611 1.371 ( -0.015 -2.556 0.000) 2.556 1.571 ( 0.274 6.000 0.000) 6.007 1.946 ( -0.959 -10.958 0.000) 11.000 2.063 ( 1.522 -1.986 0.000) 2.502 2.163 ( -4.665 0.339 0.000) 4.678 2.206 ( -1.401 2.114 0.000) 2.536 2.364 ( -8.340 -1.568 0.000) 8.487 3.062 ( -1.597 10.907 0.000) 11.023 3.130 ( 6.759 -1.094 0.000) 6.847 3.375 ( 3.035 3.780 0.000) 4.847 3.469 ( -3.420 1.056 0.000) 3.579 3.525 ( -3.323 -8.795 0.000) 9.402 3.742 ( 1.188 -5.881 0.000) 6.000 4.001 ( 16.673 0.069 0.000) 16.673 4.555 ( 8.683 2.879 0.000) 9.148 4.997 ( -10.872 -0.156 0.000) 10.874 5.711 ( -6.038 -2.252 0.000) 6.444 7.879 ( -0.051 1.806 0.000) 1.807 8.024 ( 0.072 1.589 0.000) 1.591 9.425 ( 2.164 -4.104 0.000) 4.640 9.652 ( 2.320 0.947 0.000) 2.506 ======================= Grid point 17 (13/125) ======================= q-point: (-0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.361 ( 0.000 14.286 0.000) 14.286 0.593 ( 0.000 17.461 0.000) 17.461 0.989 ( 0.000 27.897 0.000) 27.897 1.408 ( -0.000 -2.142 0.000) 2.142 1.492 ( 0.000 4.515 0.000) 4.515 2.080 ( 0.000 5.018 0.000) 5.018 2.098 ( -0.000 -1.512 0.000) 1.512 2.119 ( -0.000 -12.160 0.000) 12.160 2.193 ( -0.000 -0.877 0.000) 0.877 2.362 ( -0.000 -4.130 0.000) 4.130 2.879 ( 0.000 11.918 0.000) 11.918 3.147 ( 0.000 4.706 0.000) 4.706 3.428 ( -0.000 -3.484 0.000) 3.484 3.428 ( -0.000 -1.489 0.000) 1.489 3.619 ( -0.000 -6.197 0.000) 6.197 3.824 ( -0.000 -3.978 0.000) 3.978 4.109 ( -0.000 -0.362 0.000) 0.362 4.555 ( 0.000 3.437 0.000) 3.437 4.929 ( -0.000 -0.237 0.000) 0.237 5.690 ( -0.000 -0.763 0.000) 0.763 7.849 ( 0.000 1.965 0.000) 1.965 7.997 ( 0.000 1.901 0.000) 1.901 9.502 ( -0.000 -3.732 0.000) 3.732 9.656 ( 0.000 1.072 0.000) 1.072 ======================= Grid point 20 (14/125) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.466 ( 9.851 0.000 0.000) 9.851 0.633 ( 14.006 0.000 0.000) 14.006 1.260 ( 16.186 0.000 0.000) 16.186 1.384 ( -1.908 -0.000 0.000) 1.908 1.420 ( -0.866 -0.000 0.000) 0.866 1.925 ( -5.773 -0.000 0.000) 5.773 2.178 ( -0.481 -0.000 0.000) 0.481 2.581 ( 3.363 0.000 0.000) 3.363 2.622 ( 4.509 0.000 0.000) 4.509 2.635 ( 3.623 0.000 0.000) 3.623 2.814 ( 8.974 0.000 0.000) 8.974 2.910 ( -4.294 -0.000 0.000) 4.294 3.102 ( -20.305 -0.000 0.000) 20.305 3.305 ( 22.286 0.000 0.000) 22.286 3.679 ( 3.522 0.000 0.000) 3.522 3.782 ( -3.982 -0.000 0.000) 3.982 3.934 ( -17.539 -0.000 0.000) 17.539 3.971 ( 5.407 0.000 0.000) 5.407 5.193 ( 0.875 0.000 0.000) 0.875 6.298 ( -5.724 -0.000 0.000) 5.724 7.835 ( 0.731 0.000 0.000) 0.731 7.938 ( -0.812 -0.000 0.000) 0.812 8.862 ( -0.600 -0.000 0.000) 0.600 9.621 ( 0.210 0.000 0.000) 0.210 ======================= Grid point 21 (15/125) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.637 ( 8.062 -7.458 0.000) 10.982 0.886 ( 10.951 -11.577 0.000) 15.936 1.360 ( -2.926 -0.099 0.000) 2.928 1.416 ( 9.556 -0.721 0.000) 9.583 1.421 ( -0.712 -1.722 0.000) 1.863 1.868 ( -4.785 -0.676 0.000) 4.832 2.172 ( -0.888 -0.133 0.000) 0.898 2.471 ( 3.574 13.419 0.000) 13.887 2.523 ( -10.906 -1.741 0.000) 11.044 2.751 ( -15.478 5.041 0.000) 16.278 2.870 ( 4.158 -12.633 0.000) 13.300 2.927 ( -6.350 -6.250 0.000) 8.909 3.092 ( 21.800 -0.326 0.000) 21.803 3.425 ( 5.294 7.673 0.000) 9.322 3.719 ( -4.261 2.005 0.000) 4.709 3.757 ( 9.043 -1.428 0.000) 9.156 3.814 ( -6.466 -1.726 0.000) 6.692 4.045 ( 10.396 0.273 0.000) 10.399 5.186 ( -4.346 -1.671 0.000) 4.656 6.154 ( -7.678 6.750 0.000) 10.223 7.846 ( 0.502 -0.497 0.000) 0.706 7.946 ( -0.566 -2.052 0.000) 2.129 8.924 ( -2.471 -8.134 0.000) 8.501 9.623 ( 0.470 0.207 0.000) 0.513 ======================= Grid point 22 (16/125) ======================= q-point: ( 0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.839 ( 5.647 -8.016 0.000) 9.805 1.168 ( 7.513 -10.185 0.000) 12.656 1.323 ( -3.244 -0.001 0.000) 3.244 1.458 ( -0.655 -4.111 0.000) 4.163 1.484 ( 1.621 0.368 0.000) 1.662 1.840 ( -3.246 -1.481 0.000) 3.568 2.159 ( -2.886 -0.671 0.000) 2.963 2.304 ( 2.890 13.242 0.000) 13.553 2.422 ( -14.279 -2.765 0.000) 14.544 2.512 ( -9.227 3.974 0.000) 10.046 2.980 ( -4.848 -8.702 0.000) 9.961 3.102 ( 3.904 -11.700 0.000) 12.334 3.307 ( -2.195 4.840 0.000) 5.314 3.356 ( 18.085 0.271 0.000) 18.087 3.626 ( -4.146 3.892 0.000) 5.686 3.749 ( 0.388 3.582 0.000) 3.603 3.858 ( 7.179 3.469 0.000) 7.973 4.238 ( 20.917 -0.872 0.000) 20.935 5.145 ( -9.096 -3.077 0.000) 9.602 5.954 ( -9.415 6.179 0.000) 11.262 7.862 ( 0.121 -1.135 0.000) 1.141 7.980 ( -0.159 -2.791 0.000) 2.796 9.024 ( -2.956 -8.944 0.000) 9.419 9.628 ( 0.758 -0.044 0.000) 0.760 ======================= Grid point 23 (17/125) ======================= q-point: ( 0.56 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.991 ( 3.384 -4.742 0.000) 5.826 1.286 ( 0.493 4.589 0.000) 4.616 1.294 ( -2.658 -0.900 0.000) 2.807 1.488 ( -2.167 -4.933 0.000) 5.388 1.530 ( -0.382 -6.234 0.000) 6.245 1.829 ( -2.051 -0.509 0.000) 2.113 2.116 ( -7.216 -1.648 0.000) 7.402 2.146 ( 2.322 10.902 0.000) 11.147 2.305 ( -5.340 0.504 0.000) 5.364 2.438 ( -5.251 -1.638 0.000) 5.501 3.072 ( -3.649 -9.588 0.000) 10.259 3.224 ( -0.351 2.268 0.000) 2.295 3.307 ( 3.439 -9.375 0.000) 9.986 3.443 ( -1.676 2.857 0.000) 3.312 3.512 ( -3.750 4.720 0.000) 6.028 3.753 ( 10.365 6.166 0.000) 12.061 3.880 ( 12.297 4.180 0.000) 12.988 4.481 ( 20.062 1.081 0.000) 20.091 5.072 ( -12.364 -3.355 0.000) 12.811 5.772 ( -9.503 2.933 0.000) 9.945 7.883 ( -0.021 -1.381 0.000) 1.381 8.018 ( 0.007 -2.101 0.000) 2.101 9.129 ( -1.725 -8.526 0.000) 8.698 9.640 ( 0.886 -0.312 0.000) 0.939 ======================= Grid point 24 (18/125) ======================= q-point: (-0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.048 ( 1.187 0.903 0.000) 1.492 1.094 ( -5.981 12.903 0.000) 14.221 1.295 ( -1.152 -2.152 0.000) 2.441 1.550 ( -0.002 -2.343 0.000) 2.343 1.637 ( 0.167 -7.973 0.000) 7.975 1.783 ( -1.341 4.577 0.000) 4.770 2.053 ( 1.464 3.718 0.000) 3.996 2.080 ( -4.670 -3.228 0.000) 5.677 2.274 ( -0.313 0.806 0.000) 0.864 2.393 ( -4.550 0.612 0.000) 4.591 3.171 ( 3.285 -2.231 0.000) 3.971 3.242 ( 0.186 -4.800 0.000) 4.804 3.337 ( -7.636 0.375 0.000) 7.645 3.350 ( -0.553 7.455 0.000) 7.476 3.512 ( 0.304 -8.787 0.000) 8.793 3.698 ( 2.268 8.808 0.000) 9.095 4.029 ( 16.092 1.766 0.000) 16.189 4.638 ( 12.299 2.863 0.000) 12.627 4.969 ( -11.994 -2.016 0.000) 12.163 5.666 ( -5.790 -0.630 0.000) 5.824 7.899 ( -0.018 -0.680 0.000) 0.681 8.040 ( 0.020 -0.736 0.000) 0.736 9.242 ( -0.330 -7.773 0.000) 7.780 9.656 ( 0.819 -0.427 0.000) 0.924 ======================= Grid point 25 (19/125) ======================= q-point: (-0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.829 ( 0.000 15.564 0.000) 15.564 0.989 ( 0.000 7.492 0.000) 7.492 1.329 ( -0.000 -2.770 0.000) 2.770 1.526 ( 0.000 6.256 0.000) 6.256 1.675 ( 0.000 7.259 0.000) 7.259 1.778 ( -0.000 -10.017 0.000) 10.017 2.048 ( -0.000 -0.983 0.000) 0.983 2.108 ( -0.000 -3.562 0.000) 3.562 2.244 ( 0.000 3.089 0.000) 3.089 2.333 ( 0.000 2.513 0.000) 2.513 3.174 ( 0.000 2.527 0.000) 2.527 3.210 ( 0.000 9.714 0.000) 9.714 3.329 ( -0.000 -5.816 0.000) 5.816 3.369 ( -0.000 -8.882 0.000) 8.882 3.569 ( 0.000 9.301 0.000) 9.301 3.645 ( -0.000 -7.759 0.000) 7.759 4.113 ( 0.000 0.767 0.000) 0.767 4.661 ( 0.000 3.604 0.000) 3.604 4.911 ( -0.000 -1.210 0.000) 1.210 5.652 ( -0.000 -1.577 0.000) 1.577 7.899 ( 0.000 0.704 0.000) 0.704 8.041 ( 0.000 0.599 0.000) 0.599 9.351 ( -0.000 -6.469 0.000) 6.469 9.668 ( -0.000 -0.238 0.000) 0.238 ======================= Grid point 30 (20/125) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.680 ( 8.804 0.000 0.000) 8.804 0.925 ( 11.146 0.000 0.000) 11.146 1.318 ( -3.895 -0.000 0.000) 3.895 1.400 ( -0.794 -0.000 0.000) 0.794 1.508 ( 6.524 0.000 0.000) 6.524 1.812 ( -3.884 -0.000 0.000) 3.884 2.153 ( -2.848 -0.000 0.000) 2.848 2.357 ( -13.479 -0.000 0.000) 13.479 2.634 ( -13.190 -0.000 0.000) 13.190 2.704 ( 2.385 0.000 0.000) 2.385 2.727 ( 4.398 0.000 0.000) 4.398 2.802 ( -5.180 -0.000 0.000) 5.180 3.353 ( 22.041 0.000 0.000) 22.041 3.407 ( -13.635 -0.000 0.000) 13.635 3.687 ( -4.016 -0.000 0.000) 4.016 3.799 ( 8.098 0.000 0.000) 8.098 3.909 ( 10.335 0.000 0.000) 10.335 4.215 ( 21.078 0.000 0.000) 21.078 5.095 ( -9.374 -0.000 0.000) 9.374 6.077 ( -13.639 -0.000 0.000) 13.639 7.851 ( 0.631 0.000 0.000) 0.631 7.920 ( -0.680 -0.000 0.000) 0.680 8.849 ( -0.486 -0.000 0.000) 0.486 9.628 ( 0.381 0.000 0.000) 0.381 ======================= Grid point 31 (21/125) ======================= q-point: ( 0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.812 ( 6.878 -4.710 0.000) 8.336 1.105 ( 7.565 -8.174 0.000) 11.138 1.274 ( -4.264 -0.499 0.000) 4.294 1.406 ( -0.525 -1.895 0.000) 1.966 1.538 ( 1.862 3.251 0.000) 3.747 1.785 ( -2.430 -1.212 0.000) 2.715 2.091 ( -8.374 -0.858 0.000) 8.418 2.265 ( -5.209 -1.884 0.000) 5.539 2.474 ( -7.848 3.527 0.000) 8.604 2.540 ( 2.239 13.725 0.000) 13.906 2.801 ( -5.123 -6.776 0.000) 8.495 2.953 ( 2.881 -12.916 0.000) 13.234 3.257 ( -9.619 0.699 0.000) 9.645 3.543 ( 11.051 1.717 0.000) 11.183 3.629 ( -3.258 2.109 0.000) 3.881 3.904 ( 14.029 3.343 0.000) 14.422 3.976 ( 6.101 1.621 0.000) 6.313 4.499 ( 25.397 0.013 0.000) 25.397 4.978 ( -13.155 -1.932 0.000) 13.296 5.881 ( -15.370 2.892 0.000) 15.640 7.855 ( 0.243 -0.017 0.000) 0.244 7.936 ( -0.271 -2.540 0.000) 2.555 8.888 ( -0.871 -5.490 0.000) 5.559 9.633 ( 0.411 -0.104 0.000) 0.424 ======================= Grid point 32 (22/125) ======================= q-point: ( 0.56 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.953 ( 3.599 -5.306 0.000) 6.411 1.245 ( -2.823 -1.241 0.000) 3.084 1.306 ( 4.137 -8.355 0.000) 9.323 1.445 ( -3.468 6.794 0.000) 7.628 1.447 ( -0.244 -4.147 0.000) 4.154 1.790 ( -1.077 -1.884 0.000) 2.170 2.026 ( -5.076 -1.215 0.000) 5.220 2.257 ( -1.510 -1.262 0.000) 1.968 2.353 ( 1.166 13.271 0.000) 13.322 2.384 ( -2.875 0.219 0.000) 2.883 2.880 ( -3.085 -9.761 0.000) 10.237 3.171 ( 1.802 -12.117 0.000) 12.250 3.184 ( -3.863 -1.318 0.000) 4.082 3.541 ( 1.651 6.890 0.000) 7.085 3.550 ( -2.018 4.248 0.000) 4.703 3.922 ( 3.089 5.793 0.000) 6.565 4.096 ( 15.607 2.176 0.000) 15.758 4.728 ( 16.275 2.673 0.000) 16.493 4.874 ( -11.448 -3.645 0.000) 12.014 5.683 ( -11.296 1.526 0.000) 11.399 7.863 ( 0.018 -0.948 0.000) 0.948 7.979 ( -0.029 -2.989 0.000) 2.989 8.984 ( -0.760 -8.120 0.000) 8.156 9.641 ( 0.334 -0.388 0.000) 0.512 ======================= Grid point 33 (23/125) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.039 ( -0.000 -3.052 0.000) 3.052 1.254 ( -0.000 -2.031 0.000) 2.031 1.256 ( 0.000 12.010 0.000) 12.010 1.471 ( -0.000 -7.684 0.000) 7.684 1.526 ( -0.000 -6.390 0.000) 6.390 1.806 ( -0.000 -0.415 0.000) 0.415 2.017 ( -0.000 -1.594 0.000) 1.594 2.174 ( 0.000 10.618 0.000) 10.618 2.267 ( -0.000 -1.035 0.000) 1.035 2.374 ( -0.000 -0.257 0.000) 0.257 3.023 ( -0.000 -11.121 0.000) 11.121 3.204 ( -0.000 -3.715 0.000) 3.715 3.358 ( -0.000 -11.006 0.000) 11.006 3.411 ( 0.000 10.157 0.000) 10.157 3.457 ( 0.000 6.374 0.000) 6.374 3.836 ( 0.000 7.550 0.000) 7.550 4.162 ( 0.000 2.453 0.000) 2.453 4.785 ( 0.000 4.420 0.000) 4.420 4.838 ( -0.000 -3.688 0.000) 3.688 5.613 ( -0.000 -0.673 0.000) 0.673 7.882 ( -0.000 -1.358 0.000) 1.358 8.018 ( -0.000 -2.133 0.000) 2.133 9.111 ( -0.000 -8.870 0.000) 8.870 9.652 ( -0.000 -0.622 0.000) 0.622 ======================= Grid point 40 (24/125) ======================= q-point: ( 0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.848 ( 4.980 0.000 0.000) 4.980 1.112 ( 4.574 0.000 0.000) 4.574 1.223 ( -3.452 -0.000 0.000) 3.452 1.387 ( -0.321 -0.000 0.000) 0.321 1.594 ( 1.577 0.000 0.000) 1.577 1.754 ( -1.226 -0.000 0.000) 1.226 1.975 ( -7.480 -0.000 0.000) 7.480 2.232 ( -0.099 -0.000 0.000) 0.099 2.429 ( -5.110 -0.000 0.000) 5.110 2.692 ( -3.415 -0.000 0.000) 3.415 2.741 ( 0.817 0.000 0.000) 0.817 2.804 ( 1.936 0.000 0.000) 1.936 3.171 ( -5.322 -0.000 0.000) 5.322 3.616 ( -1.806 -0.000 0.000) 1.806 3.644 ( 4.149 0.000 0.000) 4.149 4.022 ( 1.793 0.000 0.000) 1.793 4.131 ( 17.311 0.000 0.000) 17.311 4.779 ( 20.953 0.000 0.000) 20.953 4.802 ( -13.955 -0.000 0.000) 13.955 5.716 ( -15.117 -0.000 0.000) 15.117 7.862 ( 0.246 0.000 0.000) 0.246 7.909 ( -0.260 -0.000 0.000) 0.260 8.842 ( -0.181 -0.000 0.000) 0.181 9.636 ( 0.200 0.000 0.000) 0.200 ======================= Grid point 41 (25/125) ======================= q-point: (-0.44 -0.56 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.907 ( -0.000 -3.638 0.000) 3.638 1.197 ( -0.000 -7.249 0.000) 7.249 1.208 ( -0.000 -0.881 0.000) 0.881 1.399 ( -0.000 -1.972 0.000) 1.972 1.545 ( 0.000 6.693 0.000) 6.693 1.758 ( -0.000 -1.348 0.000) 1.348 1.961 ( -0.000 -2.981 0.000) 2.981 2.237 ( -0.000 -0.572 0.000) 0.572 2.379 ( 0.000 1.655 0.000) 1.655 2.566 ( 0.000 13.758 0.000) 13.758 2.730 ( -0.000 -6.953 0.000) 6.953 2.989 ( -0.000 -13.051 0.000) 13.051 3.144 ( -0.000 -0.526 0.000) 0.526 3.589 ( 0.000 2.224 0.000) 2.224 3.637 ( 0.000 3.816 0.000) 3.816 4.007 ( 0.000 3.245 0.000) 3.245 4.238 ( 0.000 1.817 0.000) 1.817 4.723 ( -0.000 -2.748 0.000) 2.748 4.897 ( 0.000 2.292 0.000) 2.292 5.612 ( 0.000 0.252 0.000) 0.252 7.858 ( 0.000 0.185 0.000) 0.185 7.933 ( -0.000 -2.744 0.000) 2.744 8.879 ( -0.000 -4.888 0.000) 4.888 9.638 ( -0.000 -0.207 0.000) 0.207 ======================= Grid point 83 (26/125) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.212 ( 0.000 0.000 10.687) 10.687 0.425 ( 0.000 0.000 20.426) 20.426 0.491 ( 0.000 0.000 23.767) 23.767 1.411 ( 0.000 0.000 -3.148) 3.148 1.653 ( 0.000 0.000 2.654) 2.654 1.968 ( 0.000 0.000 -1.379) 1.379 2.173 ( 0.000 0.000 -2.857) 2.857 2.261 ( 0.000 0.000 -11.483) 11.483 2.430 ( 0.000 0.000 -5.744) 5.744 2.537 ( 0.000 0.000 -0.208) 0.208 2.592 ( 0.000 0.000 3.257) 3.257 2.966 ( 0.000 0.000 -1.104) 1.104 3.041 ( 0.000 0.000 0.990) 0.990 3.516 ( 0.000 0.000 6.156) 6.156 3.743 ( 0.000 0.000 2.395) 2.395 3.817 ( 0.000 0.000 -5.837) 5.837 4.056 ( 0.000 0.000 2.965) 2.965 4.471 ( 0.000 0.000 -1.583) 1.583 4.963 ( 0.000 0.000 2.968) 2.968 5.671 ( 0.000 0.000 -2.852) 2.852 7.998 ( 0.000 0.000 3.603) 3.603 8.415 ( 0.000 0.000 -0.065) 0.065 8.918 ( 0.000 0.000 3.706) 3.706 9.601 ( 0.000 0.000 -1.822) 1.822 ======================= Grid point 84 (27/125) ======================= q-point: ( 0.11 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.348 ( 4.372 -3.456 11.761) 13.015 0.452 ( 22.744 -5.148 5.601) 23.983 0.812 ( 4.125 -22.070 16.407) 27.809 1.411 ( 0.183 0.268 -2.121) 2.146 1.614 ( -1.589 2.039 6.843) 7.315 2.009 ( 7.679 2.198 -5.631) 9.773 2.148 ( -0.737 2.563 -2.165) 3.435 2.246 ( 4.568 3.594 -4.463) 7.328 2.283 ( -8.431 7.094 8.172) 13.718 2.469 ( 5.849 0.525 -5.935) 8.349 2.690 ( 6.486 -2.572 -0.540) 6.998 3.030 ( -3.965 -3.936 -3.351) 6.515 3.138 ( -5.648 -10.826 -5.491) 13.389 3.529 ( 2.211 -0.406 5.318) 5.773 3.742 ( 3.544 3.479 1.341) 5.144 3.785 ( -3.668 1.704 -6.004) 7.239 4.004 ( -10.959 -1.365 2.353) 11.292 4.434 ( -8.687 -2.329 -1.963) 9.205 5.011 ( 7.642 -0.315 2.528) 8.055 5.741 ( 11.329 2.111 -6.409) 13.186 7.992 ( -0.483 0.714 3.124) 3.241 8.156 ( -3.352 13.956 12.553) 19.068 9.158 ( -5.322 -19.083 -7.831) 21.303 9.593 ( -0.047 0.849 -1.955) 2.132 ======================= Grid point 85 (28/125) ======================= q-point: ( 0.22 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.559 ( 4.366 -13.785 -1.258) 14.514 0.781 ( 17.632 -6.911 3.891) 19.334 1.174 ( 5.680 -16.925 8.029) 19.575 1.403 ( -0.072 0.950 -0.231) 0.980 1.592 ( -1.000 -1.250 7.140) 7.318 1.989 ( 3.706 8.060 -7.904) 11.881 2.110 ( -1.042 1.825 0.137) 2.106 2.160 ( -2.108 2.728 -0.780) 3.535 2.319 ( 10.573 -1.282 3.457) 11.198 2.553 ( 14.235 3.657 -3.209) 15.043 2.822 ( 3.229 -7.227 -6.877) 10.485 3.001 ( -7.632 -1.323 -2.922) 8.279 3.199 ( -6.035 -8.290 -0.785) 10.283 3.568 ( 1.486 -1.556 4.590) 5.070 3.670 ( -9.382 3.068 -3.118) 10.352 3.709 ( 2.734 5.918 -1.016) 6.597 3.874 ( -9.631 1.795 2.842) 10.201 4.355 ( -13.292 -3.623 -2.559) 14.012 5.125 ( 9.394 -1.055 1.589) 9.586 5.814 ( 9.733 4.403 -5.835) 12.172 7.947 ( -1.107 3.237 4.796) 5.891 8.034 ( -0.704 1.258 4.717) 4.932 9.289 ( -7.033 -8.893 -4.420) 12.169 9.580 ( -0.055 0.624 -2.524) 2.600 ======================= Grid point 86 (29/125) ======================= q-point: ( 0.33 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.801 ( 2.844 -11.654 -3.724) 12.561 1.041 ( 10.229 -5.926 1.817) 11.960 1.382 ( -0.059 0.713 1.200) 1.397 1.427 ( 4.096 -7.948 0.989) 8.996 1.623 ( -0.758 -3.687 4.767) 6.074 1.915 ( 3.632 6.381 -4.960) 8.860 2.034 ( -3.622 3.534 2.602) 5.690 2.145 ( 0.190 -0.893 -5.925) 5.995 2.466 ( 13.903 1.353 2.348) 14.165 2.653 ( 12.705 4.938 0.617) 13.645 2.939 ( -4.366 -3.358 -1.103) 5.617 2.989 ( 3.010 -8.090 -9.955) 13.177 3.260 ( -5.544 -7.997 -1.235) 9.809 3.452 ( -18.861 1.404 -1.461) 18.970 3.634 ( 0.949 6.596 -1.391) 6.808 3.653 ( 6.312 -1.806 5.398) 8.500 3.754 ( -1.516 5.207 2.924) 6.161 4.237 ( -15.038 -2.174 -1.295) 15.249 5.240 ( 6.893 -1.472 0.929) 7.109 5.834 ( 5.675 4.191 -3.831) 8.028 7.905 ( -0.584 1.101 1.613) 2.038 8.027 ( -0.237 -0.271 0.581) 0.683 9.305 ( -4.972 -3.229 -1.410) 6.094 9.576 ( -0.072 -0.108 -3.068) 3.071 ======================= Grid point 87 (30/125) ======================= q-point: ( 0.44 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.950 ( 0.940 -4.534 -2.967) 5.499 1.182 ( 3.303 -2.345 -0.728) 4.115 1.368 ( -0.203 0.465 1.861) 1.929 1.538 ( 1.480 -2.615 -2.344) 3.810 1.660 ( -0.547 -1.515 1.262) 2.046 1.892 ( 5.271 2.935 -0.700) 6.074 1.944 ( -5.060 1.367 1.904) 5.576 2.165 ( 0.102 -0.980 -7.188) 7.256 2.566 ( 7.365 2.164 2.887) 8.201 2.687 ( 3.879 2.242 0.348) 4.493 3.000 ( 5.204 -5.204 1.736) 7.561 3.148 ( 1.646 -4.224 -10.404) 11.349 3.212 ( -13.689 2.058 -0.524) 13.853 3.296 ( -3.734 -2.716 -4.550) 6.483 3.547 ( -0.768 3.689 -0.425) 3.792 3.674 ( -0.117 2.355 5.663) 6.134 3.787 ( 8.523 -1.313 1.738) 8.797 4.094 ( -10.882 0.038 1.447) 10.978 5.314 ( 2.517 -0.805 0.491) 2.687 5.828 ( 1.778 1.817 -2.590) 3.629 7.892 ( -0.185 0.191 -0.718) 0.766 8.030 ( -0.058 -0.171 -1.024) 1.040 9.294 ( -1.764 -0.714 -0.419) 1.948 9.578 ( -0.029 -0.170 -3.283) 3.287 ======================= Grid point 93 (31/125) ======================= q-point: ( 0.11 0.11 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.513 ( 6.011 0.000 17.943) 18.923 0.521 ( 7.934 0.000 16.247) 18.081 0.784 ( 25.400 0.000 5.297) 25.947 1.416 ( 0.151 0.000 -2.047) 2.053 1.604 ( -3.036 -0.000 7.793) 8.364 2.138 ( 6.534 0.000 -2.209) 6.897 2.193 ( -13.904 -0.000 7.993) 16.037 2.201 ( 9.645 0.000 -3.010) 10.104 2.372 ( 7.585 0.000 -12.099) 14.280 2.460 ( 2.631 0.000 -5.483) 6.081 2.871 ( 13.585 0.000 -1.455) 13.663 2.896 ( -5.448 -0.000 -0.357) 5.459 3.005 ( -2.791 -0.000 0.776) 2.897 3.522 ( -3.603 -0.000 5.653) 6.704 3.717 ( -9.328 -0.000 -4.245) 10.248 3.825 ( 5.220 0.000 -0.907) 5.298 3.880 ( -7.150 -0.000 2.136) 7.462 4.280 ( -14.260 -0.000 -2.539) 14.485 5.101 ( 8.224 0.000 2.610) 8.628 5.925 ( 13.449 0.000 -15.336) 20.397 7.989 ( -0.758 -0.000 3.356) 3.440 8.220 ( -11.256 -0.000 12.524) 16.839 8.913 ( -0.397 -0.000 3.722) 3.743 9.600 ( -0.062 -0.000 -1.892) 1.893 ======================= Grid point 94 (32/125) ======================= q-point: ( 0.22 0.11 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.511 ( 8.960 -1.080 8.982) 12.733 0.805 ( 8.139 -12.219 10.793) 18.222 1.103 ( 17.754 -7.214 4.194) 19.618 1.412 ( -0.239 0.523 -0.876) 1.048 1.567 ( -2.329 0.050 9.218) 9.508 2.031 ( -8.401 2.245 3.232) 9.277 2.153 ( -0.261 0.548 -3.274) 3.330 2.270 ( 7.370 10.067 -7.904) 14.769 2.454 ( 15.228 -0.676 1.525) 15.319 2.626 ( 6.608 -10.000 -11.148) 16.369 2.831 ( -3.168 0.203 -0.076) 3.175 2.987 ( 9.306 2.884 0.205) 9.745 3.027 ( -2.149 -3.220 0.088) 3.873 3.411 ( -17.536 -2.912 2.146) 17.905 3.660 ( 1.219 0.759 0.566) 1.543 3.789 ( -2.775 3.615 -0.473) 4.582 3.880 ( 3.823 1.537 -0.089) 4.121 4.129 ( -16.199 -3.550 -2.890) 16.833 5.190 ( 5.492 -1.215 2.139) 6.017 6.001 ( 7.550 5.226 -12.387) 15.419 7.971 ( -1.392 1.487 3.565) 4.105 8.056 ( -4.120 4.221 11.048) 12.524 9.028 ( -4.568 -12.653 0.969) 13.487 9.594 ( 0.119 0.707 -2.036) 2.158 ======================= Grid point 95 (33/125) ======================= q-point: ( 0.33 0.11 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.693 ( 6.985 -8.664 0.557) 11.143 1.050 ( 7.696 -7.783 4.497) 11.834 1.368 ( 8.484 -7.144 2.470) 11.363 1.394 ( -0.729 0.891 0.774) 1.387 1.561 ( -1.802 -2.498 7.449) 8.061 1.936 ( -5.418 0.263 0.442) 5.443 2.141 ( -0.269 0.303 -4.316) 4.335 2.166 ( 4.078 10.735 -5.106) 12.567 2.597 ( 3.964 -0.429 0.372) 4.004 2.799 ( 0.845 2.333 0.400) 2.513 2.877 ( 5.838 -10.660 -10.857) 16.296 2.964 ( 2.894 4.365 2.691) 5.889 3.086 ( -2.145 -7.810 -0.358) 8.107 3.296 ( -4.947 1.337 0.784) 5.184 3.669 ( -3.480 2.648 -3.870) 5.840 3.724 ( 5.636 0.907 4.810) 7.465 3.867 ( 2.519 5.028 -0.347) 5.635 4.034 ( -10.370 -4.370 -0.959) 11.294 5.255 ( 1.122 -2.182 1.588) 2.923 5.964 ( 2.042 6.151 -7.066) 9.588 7.918 ( -1.245 1.971 3.832) 4.485 8.016 ( -0.811 -0.445 3.123) 3.258 9.137 ( -5.441 -9.383 0.541) 10.860 9.586 ( 0.520 0.653 -2.422) 2.562 ======================= Grid point 96 (34/125) ======================= q-point: ( 0.44 0.11 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( 4.305 -7.163 -1.765) 8.541 1.201 ( 4.984 -2.112 0.084) 5.413 1.371 ( -0.866 0.636 1.853) 2.141 1.503 ( 1.308 -3.458 -0.340) 3.713 1.600 ( -1.402 -4.555 4.848) 6.798 1.888 ( -4.154 -0.447 -0.613) 4.223 2.050 ( 3.507 9.141 -2.045) 10.002 2.147 ( -0.074 -1.067 -5.428) 5.532 2.578 ( -6.511 1.087 1.621) 6.798 2.638 ( -15.063 0.620 0.918) 15.104 3.077 ( 7.354 -6.074 -7.891) 12.378 3.093 ( 6.224 -4.855 -3.626) 8.687 3.205 ( 5.050 -4.096 0.446) 6.517 3.224 ( 5.382 4.143 2.029) 7.089 3.551 ( -5.696 3.864 -3.923) 7.922 3.761 ( 0.898 5.186 4.244) 6.761 3.822 ( -0.929 0.321 1.239) 1.581 4.064 ( 9.455 -1.758 0.854) 9.655 5.278 ( -3.713 -2.592 1.076) 4.655 5.877 ( -2.343 4.552 -3.943) 6.462 7.892 ( -0.495 0.384 0.679) 0.923 8.021 ( -0.275 -0.734 0.148) 0.798 9.202 ( -3.622 -6.446 0.535) 7.413 9.586 ( 0.824 0.351 -2.959) 3.091 ======================= Grid point 97 (35/125) ======================= q-point: (-0.44 0.11 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.985 ( 1.923 -0.757 -2.236) 3.045 1.208 ( -1.412 4.376 -0.611) 4.638 1.362 ( -0.373 -0.203 2.555) 2.590 1.531 ( -1.767 -1.178 -2.688) 3.426 1.647 ( -0.826 -3.182 1.068) 3.456 1.829 ( -4.284 1.821 -0.814) 4.726 2.002 ( 4.050 2.480 1.206) 4.900 2.165 ( -0.248 -1.116 -6.202) 6.306 2.397 ( -15.121 0.100 2.099) 15.267 2.560 ( -8.630 -2.609 0.553) 9.033 3.098 ( 2.383 5.843 -0.602) 6.339 3.156 ( -2.584 -0.557 -9.050) 9.428 3.298 ( 6.906 -4.565 -4.631) 9.486 3.419 ( 6.293 -3.733 0.094) 7.317 3.476 ( 6.864 0.959 -0.163) 6.933 3.666 ( -5.008 2.356 3.343) 6.466 3.784 ( 2.987 4.820 5.987) 8.246 4.254 ( 17.307 -0.684 -0.154) 17.321 5.242 ( -8.405 -1.669 0.794) 8.606 5.787 ( -5.155 1.351 -2.630) 5.943 7.889 ( -0.086 -0.285 -0.934) 0.981 8.028 ( -0.076 -0.379 -1.180) 1.242 9.261 ( -0.980 -4.947 0.141) 5.045 9.592 ( 1.017 0.431 -3.483) 3.654 ======================= Grid point 98 (36/125) ======================= q-point: (-0.33 0.11 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.942 ( 0.024 7.956 -3.597) 8.731 1.038 ( -9.434 9.267 2.194) 13.404 1.365 ( -0.535 -1.106 2.452) 2.742 1.493 ( -1.203 4.156 -2.798) 5.152 1.675 ( 0.806 0.684 0.366) 1.119 1.776 ( -4.426 -3.098 -2.700) 6.039 2.045 ( 3.455 -1.649 3.119) 4.938 2.164 ( 0.029 1.273 -6.462) 6.586 2.280 ( -10.564 -3.783 2.679) 11.537 2.475 ( -10.445 -0.312 0.322) 10.454 3.060 ( 4.185 4.029 -1.419) 5.980 3.069 ( -1.551 6.732 -10.874) 12.883 3.396 ( 4.211 0.753 -2.610) 5.011 3.470 ( -5.639 -8.151 1.180) 9.981 3.580 ( -0.045 1.072 3.570) 3.727 3.616 ( 3.374 -0.071 0.035) 3.375 3.840 ( 16.513 1.106 5.105) 17.320 4.436 ( 14.938 1.564 -1.137) 15.063 5.141 ( -11.529 -0.358 1.129) 11.590 5.723 ( -6.394 -1.438 -2.636) 7.064 7.897 ( 0.170 -0.645 -0.361) 0.759 8.030 ( 0.019 -0.023 -0.986) 0.987 9.330 ( 1.186 -3.819 -0.722) 4.064 9.595 ( 1.234 0.853 -4.063) 4.331 ======================= Grid point 99 (37/125) ======================= q-point: (-0.22 0.11 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.726 ( -9.667 13.304 3.259) 16.765 0.775 ( -3.354 13.645 -2.886) 14.345 1.368 ( -0.558 11.181 1.822) 11.342 1.384 ( -0.243 -1.178 1.145) 1.660 1.637 ( 0.373 3.631 4.464) 5.766 1.827 ( -2.705 -7.378 -8.543) 11.608 2.112 ( 2.098 -1.697 4.045) 4.862 2.144 ( 0.298 -0.346 -4.780) 4.801 2.243 ( -4.712 -1.138 4.492) 6.609 2.362 ( -8.566 -1.572 -0.422) 8.719 2.926 ( -1.480 8.675 -10.853) 13.973 3.091 ( 5.053 0.642 -3.352) 6.097 3.381 ( 4.690 6.839 -0.565) 8.312 3.503 ( -5.702 -2.635 2.813) 6.882 3.572 ( -2.067 -6.042 4.581) 7.859 3.694 ( 2.574 -3.689 -3.922) 5.968 4.025 ( 14.335 0.337 2.366) 14.533 4.535 ( 8.644 3.382 -1.846) 9.464 5.015 ( -9.786 -0.185 2.054) 10.001 5.680 ( -5.561 -1.781 -2.993) 6.562 7.916 ( 0.274 -1.719 2.393) 2.959 8.031 ( 0.088 -0.064 0.789) 0.796 9.393 ( 2.089 -1.467 -2.805) 3.792 9.592 ( 0.984 1.226 -4.717) 4.972 ======================= Grid point 100 (38/125) ======================= q-point: (-0.11 0.11 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.443 ( 0.000 12.867 7.340) 14.813 0.518 ( 0.000 16.691 -2.158) 16.830 1.122 ( 0.000 19.738 9.631) 21.962 1.402 ( -0.000 -0.909 -0.689) 1.141 1.605 ( 0.000 0.496 6.763) 6.782 1.912 ( -0.000 -5.625 -10.247) 11.689 2.124 ( -0.000 -0.934 -2.376) 2.553 2.199 ( 0.000 1.162 2.813) 3.044 2.215 ( -0.000 -6.116 5.659) 8.332 2.369 ( -0.000 -4.576 -0.413) 4.595 2.779 ( 0.000 9.283 -8.040) 12.280 3.106 ( 0.000 2.404 -4.528) 5.126 3.311 ( 0.000 6.630 -6.055) 8.978 3.497 ( -0.000 -1.610 5.539) 5.768 3.654 ( -0.000 -5.532 3.152) 6.367 3.764 ( -0.000 -3.271 -5.169) 6.117 4.102 ( 0.000 1.278 0.858) 1.540 4.530 ( 0.000 3.514 -1.917) 4.003 4.958 ( -0.000 -0.330 2.838) 2.857 5.661 ( -0.000 -0.749 -2.841) 2.938 7.961 ( -0.000 -3.751 4.944) 6.206 8.043 ( -0.000 -2.464 5.601) 6.119 9.386 ( 0.000 6.081 -8.625) 10.553 9.585 ( 0.000 0.073 -3.501) 3.501 ======================= Grid point 103 (39/125) ======================= q-point: ( 0.22 0.22 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.660 ( 7.121 0.000 15.631) 17.176 0.748 ( 11.149 0.000 10.237) 15.136 1.255 ( 14.882 0.000 0.796) 14.904 1.413 ( -0.372 -0.000 -0.698) 0.791 1.534 ( -3.344 -0.000 10.377) 10.902 1.942 ( -8.394 -0.000 1.729) 8.570 2.152 ( -0.417 -0.000 -2.658) 2.691 2.505 ( 3.227 0.000 -9.336) 9.878 2.528 ( 5.340 0.000 -9.027) 10.488 2.591 ( 6.017 0.000 0.355) 6.028 2.828 ( 7.523 0.000 0.957) 7.583 2.916 ( -4.346 -0.000 0.544) 4.380 3.144 ( -19.600 -0.000 3.455) 19.902 3.294 ( 21.905 0.000 -1.946) 21.992 3.680 ( 0.801 0.000 -1.361) 1.579 3.794 ( -1.085 -0.000 2.373) 2.609 3.898 ( -13.546 -0.000 -2.738) 13.820 3.953 ( 2.853 0.000 -0.801) 2.964 5.217 ( 0.879 0.000 2.439) 2.592 6.092 ( 0.797 0.000 -13.681) 13.704 7.968 ( -1.027 -0.000 2.857) 3.036 8.030 ( -5.475 -0.000 12.250) 13.418 8.902 ( -0.550 -0.000 3.794) 3.833 9.600 ( 0.122 0.000 -2.059) 2.063 ======================= Grid point 104 (40/125) ======================= q-point: ( 0.33 0.22 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.718 ( 8.774 -0.258 8.246) 12.043 0.987 ( 8.270 -10.583 8.366) 15.823 1.394 ( 1.638 0.194 1.442) 2.191 1.409 ( 5.398 -1.008 0.143) 5.493 1.504 ( -2.976 -1.330 8.158) 8.785 1.865 ( -5.569 -0.584 -0.188) 5.603 2.143 ( -0.552 0.425 -2.962) 3.043 2.383 ( 3.001 11.100 -7.064) 13.494 2.534 ( -8.637 -0.865 0.186) 8.682 2.756 ( -4.474 -3.589 -4.632) 7.372 2.784 ( -5.213 -2.992 -2.346) 6.453 2.935 ( -6.396 -6.004 0.535) 8.789 3.112 ( 20.177 0.104 1.898) 20.266 3.426 ( 4.773 5.857 -0.527) 7.574 3.655 ( -4.274 2.001 -4.851) 6.768 3.806 ( 7.872 -0.685 1.301) 8.008 3.833 ( -2.242 -1.905 3.381) 4.482 4.015 ( 8.501 -0.248 -2.069) 8.753 5.209 ( -4.215 -1.361 2.295) 4.989 6.033 ( -4.638 4.043 -9.473) 11.296 7.934 ( -1.609 2.131 4.777) 5.473 7.992 ( -1.682 -1.025 5.616) 5.952 8.956 ( -2.023 -7.260 3.142) 8.166 9.599 ( 0.363 0.356 -2.253) 2.310 ======================= Grid point 105 (41/125) ======================= q-point: ( 0.44 0.22 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.854 ( 6.799 -4.720 2.457) 8.633 1.206 ( 6.224 -6.394 3.039) 9.427 1.364 ( -2.092 0.709 2.855) 3.610 1.484 ( 1.476 -1.173 0.728) 2.021 1.508 ( -2.669 -3.325 4.899) 6.495 1.831 ( -3.295 -1.231 -0.858) 3.620 2.129 ( -1.135 0.116 -3.368) 3.556 2.248 ( 2.700 10.832 -4.487) 12.032 2.440 ( -13.900 -2.088 1.275) 14.114 2.526 ( -10.042 4.522 1.493) 11.113 2.969 ( -1.423 -8.989 -4.231) 10.036 2.997 ( 0.705 -9.215 -5.978) 11.007 3.311 ( -2.217 2.439 -0.184) 3.301 3.377 ( 16.045 1.031 1.852) 16.184 3.572 ( -1.139 3.823 -3.833) 5.532 3.787 ( 0.837 3.906 2.281) 4.600 3.908 ( 6.928 2.910 4.341) 8.678 4.208 ( 19.887 -2.347 -2.646) 20.199 5.164 ( -8.889 -2.604 1.967) 9.469 5.890 ( -8.232 4.392 -5.561) 10.862 7.895 ( -0.738 1.000 2.538) 2.826 8.000 ( -0.546 -1.394 1.881) 2.404 9.049 ( -2.501 -8.104 2.364) 8.804 9.600 ( 0.631 0.252 -2.686) 2.771 ======================= Grid point 106 (42/125) ======================= q-point: ( 0.56 0.22 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( 3.907 -3.341 -0.282) 5.149 1.269 ( 0.199 3.831 0.258) 3.845 1.354 ( -0.421 -0.049 3.436) 3.462 1.476 ( -2.502 -2.218 -0.549) 3.388 1.558 ( -2.114 -5.525 2.604) 6.464 1.814 ( -1.903 0.092 -1.482) 2.413 2.106 ( -0.678 2.510 -2.540) 3.635 2.135 ( -0.486 4.062 -0.285) 4.101 2.276 ( -9.034 2.062 -1.694) 9.420 2.446 ( -5.422 -1.432 0.758) 5.659 3.059 ( -2.628 -7.662 -2.712) 8.542 3.142 ( 1.710 -3.660 -8.585) 9.489 3.249 ( -4.202 -3.682 -2.451) 6.101 3.431 ( 2.056 5.295 0.402) 5.694 3.565 ( 0.130 0.567 2.924) 2.982 3.772 ( 10.195 6.209 1.236) 12.001 3.933 ( 10.285 3.839 4.862) 12.007 4.460 ( 19.398 0.082 -2.027) 19.504 5.087 ( -12.056 -2.967 1.617) 12.520 5.736 ( -9.107 2.151 -3.365) 9.945 7.884 ( -0.237 -0.080 0.098) 0.269 8.016 ( -0.168 -1.063 -0.302) 1.118 9.146 ( -1.462 -7.696 1.510) 7.978 9.606 ( 0.740 0.056 -3.278) 3.361 ======================= Grid point 107 (43/125) ======================= q-point: (-0.33 0.22 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.025 ( 1.216 2.059 -2.000) 3.117 1.118 ( -4.534 11.473 2.407) 12.569 1.338 ( -1.229 -0.887 3.971) 4.251 1.512 ( 0.537 -1.375 -3.288) 3.604 1.618 ( -1.396 -5.454 -1.397) 5.800 1.770 ( -1.006 3.459 -1.262) 3.817 2.067 ( 1.531 1.501 1.413) 2.569 2.112 ( -4.179 -3.623 2.413) 6.035 2.202 ( -1.087 1.360 -6.495) 6.724 2.397 ( -4.506 0.732 0.388) 4.582 3.102 ( -1.284 0.713 -10.679) 10.780 3.171 ( 3.477 1.462 -2.550) 4.553 3.282 ( -5.589 -6.351 -1.463) 8.586 3.423 ( 3.491 -0.791 2.733) 4.503 3.527 ( -3.656 -1.021 2.957) 4.812 3.740 ( 2.864 7.338 2.468) 8.255 4.056 ( 14.692 1.862 2.851) 15.082 4.622 ( 11.769 2.455 -1.672) 12.138 4.987 ( -11.180 -2.007 1.883) 11.514 5.637 ( -5.828 -0.746 -2.730) 6.479 7.888 ( -0.015 -0.576 -0.971) 1.129 8.027 ( -0.035 -0.497 -1.338) 1.428 9.248 ( -0.245 -6.949 0.490) 6.971 9.613 ( 0.646 0.069 -3.975) 4.028 ======================= Grid point 108 (44/125) ======================= q-point: (-0.22 0.22 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.880 ( 0.000 14.575 4.736) 15.325 0.946 ( 0.000 8.982 -3.714) 9.720 1.355 ( -0.000 -1.834 2.554) 3.144 1.489 ( 0.000 4.844 -2.626) 5.510 1.702 ( 0.000 4.273 1.463) 4.516 1.704 ( -0.000 -6.712 -5.685) 8.796 2.087 ( -0.000 -2.222 3.603) 4.233 2.156 ( -0.000 -5.191 3.358) 6.183 2.171 ( 0.000 2.343 -6.983) 7.366 2.336 ( 0.000 2.741 0.400) 2.770 3.035 ( 0.000 6.327 -12.251) 13.788 3.146 ( 0.000 3.204 -2.961) 4.362 3.369 ( -0.000 -7.939 3.057) 8.507 3.479 ( -0.000 -3.708 6.497) 7.481 3.515 ( 0.000 2.706 -3.021) 4.056 3.673 ( 0.000 1.249 1.205) 1.735 4.129 ( 0.000 1.036 1.820) 2.094 4.642 ( 0.000 3.606 -1.728) 3.999 4.937 ( -0.000 -1.269 2.577) 2.873 5.624 ( -0.000 -1.555 -2.769) 3.176 7.899 ( -0.000 -0.835 -0.176) 0.853 8.031 ( -0.000 -0.100 -1.000) 1.005 9.343 ( -0.000 -5.441 -0.710) 5.487 9.614 ( 0.000 0.580 -4.789) 4.824 ======================= Grid point 113 (45/125) ======================= q-point: ( 0.33 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.825 ( 7.052 0.000 12.586) 14.427 0.993 ( 9.705 0.000 6.363) 11.605 1.402 ( -0.468 -0.000 0.230) 0.522 1.412 ( -4.235 -0.000 8.368) 9.378 1.505 ( 4.854 0.000 -0.008) 4.854 1.806 ( -3.684 -0.000 -0.517) 3.720 2.137 ( -1.332 -0.000 -1.941) 2.354 2.361 ( -12.488 -0.000 -0.001) 12.488 2.617 ( 2.717 0.000 -7.671) 8.138 2.639 ( -2.506 -0.000 -3.462) 4.274 2.668 ( -7.427 -0.000 -0.903) 7.482 2.811 ( -4.836 -0.000 0.622) 4.876 3.369 ( 22.247 0.000 1.542) 22.300 3.386 ( -13.046 -0.000 -2.057) 13.207 3.634 ( -3.358 -0.000 -4.584) 5.682 3.863 ( 6.918 0.000 5.221) 8.667 3.947 ( 11.371 0.000 3.269) 11.832 4.153 ( 19.749 0.000 -5.698) 20.555 5.121 ( -9.205 -0.000 2.629) 9.573 5.974 ( -10.615 -0.000 -8.509) 13.604 7.947 ( -0.763 -0.000 2.518) 2.631 7.950 ( -2.000 -0.000 7.785) 8.038 8.890 ( -0.430 -0.000 3.912) 3.936 9.605 ( 0.306 0.000 -2.235) 2.256 ======================= Grid point 114 (46/125) ======================= q-point: ( 0.44 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.896 ( 6.520 -0.377 7.804) 10.176 1.161 ( 6.331 -7.553 5.192) 11.139 1.343 ( -4.255 0.819 5.882) 7.306 1.421 ( -1.447 -2.768 2.158) 3.797 1.532 ( 1.970 2.755 -0.531) 3.428 1.782 ( -1.998 -1.007 -0.305) 2.258 2.105 ( -4.386 -0.167 0.310) 4.400 2.253 ( -7.894 -1.569 -0.782) 8.087 2.474 ( 1.245 11.318 -4.924) 12.406 2.492 ( -7.120 4.815 1.104) 8.666 2.808 ( -3.900 -7.068 -0.019) 8.072 2.858 ( 1.979 -11.390 -7.835) 13.965 3.241 ( -9.659 0.622 -1.517) 9.797 3.557 ( 6.250 1.887 -0.963) 6.599 3.601 ( 3.631 0.965 -0.653) 3.814 3.942 ( 11.874 4.167 3.257) 12.998 4.016 ( 6.089 1.198 3.504) 7.127 4.441 ( 24.960 -0.991 -5.338) 25.544 5.006 ( -12.890 -1.648 2.713) 13.275 5.814 ( -13.464 2.022 -5.840) 14.815 7.907 ( -0.724 1.630 3.968) 4.351 7.967 ( -0.612 -1.984 3.238) 3.846 8.926 ( -0.761 -5.066 3.633) 6.281 9.608 ( 0.344 0.090 -2.439) 2.465 ======================= Grid point 115 (47/125) ======================= q-point: ( 0.56 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.981 ( 3.632 -2.523 3.000) 5.344 1.292 ( -1.488 0.086 4.408) 4.653 1.334 ( 2.729 -6.464 2.667) 7.506 1.453 ( -2.246 2.359 1.214) 3.476 1.463 ( -1.573 -0.783 1.348) 2.215 1.787 ( -0.787 -1.437 -0.423) 1.692 2.060 ( -3.895 -0.612 2.729) 4.795 2.205 ( -2.527 0.798 -4.566) 5.279 2.315 ( 0.891 10.698 -3.402) 11.262 2.394 ( -2.877 0.622 1.082) 3.136 2.894 ( -2.451 -9.361 0.922) 9.721 3.049 ( 1.494 -10.176 -10.221) 14.500 3.161 ( -4.457 -0.777 -2.087) 4.983 3.516 ( -0.673 3.243 -2.527) 4.165 3.612 ( 1.665 4.778 4.797) 6.973 3.949 ( 3.559 5.850 2.064) 7.152 4.124 ( 14.183 2.114 2.826) 14.615 4.684 ( 16.475 1.473 -4.301) 17.091 4.896 ( -11.933 -3.353 2.496) 12.644 5.644 ( -10.349 0.997 -3.620) 11.009 7.885 ( -0.219 0.610 1.816) 1.928 7.992 ( -0.176 -1.761 1.239) 2.160 9.015 ( -0.661 -7.423 2.890) 7.993 9.611 ( 0.283 -0.043 -2.876) 2.890 ======================= Grid point 116 (48/125) ======================= q-point: (-0.33 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.035 ( -0.000 -1.552 -0.065) 1.553 1.252 ( 0.000 6.837 1.783) 7.065 1.331 ( 0.000 2.970 5.086) 5.889 1.462 ( -0.000 -5.759 -0.813) 5.817 1.524 ( -0.000 -5.188 0.135) 5.190 1.796 ( 0.000 0.250 -1.147) 1.174 2.048 ( -0.000 -1.311 2.804) 3.095 2.142 ( 0.000 6.311 -3.020) 6.996 2.215 ( 0.000 2.007 -4.462) 4.893 2.379 ( -0.000 -0.074 0.523) 0.528 3.026 ( -0.000 -8.932 -1.504) 9.058 3.157 ( -0.000 -2.210 -2.445) 3.296 3.186 ( -0.000 -5.794 -11.236) 12.642 3.469 ( 0.000 2.492 0.710) 2.591 3.528 ( 0.000 5.273 6.180) 8.124 3.869 ( 0.000 7.103 2.369) 7.488 4.183 ( 0.000 2.489 2.208) 3.327 4.748 ( 0.000 3.236 -3.398) 4.692 4.866 ( -0.000 -3.446 2.815) 4.449 5.584 ( -0.000 -0.802 -2.868) 2.978 7.881 ( -0.000 -0.228 -0.073) 0.240 8.014 ( -0.000 -1.168 -0.490) 1.266 9.130 ( -0.000 -8.023 1.774) 8.217 9.615 ( -0.000 -0.186 -3.438) 3.443 ======================= Grid point 123 (49/125) ======================= q-point: ( 0.44 0.44 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.961 ( 4.122 0.000 10.166) 10.970 1.158 ( 4.095 0.000 4.447) 6.045 1.294 ( -4.141 -0.000 6.877) 8.028 1.394 ( -0.224 -0.000 0.704) 0.739 1.585 ( 1.755 0.000 -0.780) 1.920 1.758 ( -0.956 -0.000 0.248) 0.987 2.025 ( -6.179 -0.000 4.237) 7.492 2.201 ( -0.917 -0.000 -2.972) 3.110 2.452 ( -4.766 -0.000 2.376) 5.325 2.659 ( 1.201 0.000 -6.718) 6.825 2.710 ( -3.330 -0.000 0.885) 3.446 2.716 ( 1.700 0.000 -7.775) 7.958 3.156 ( -5.297 -0.000 -1.379) 5.473 3.565 ( -1.549 -0.000 -4.772) 5.017 3.690 ( 4.752 0.000 3.703) 6.025 4.053 ( 1.605 0.000 2.647) 3.096 4.157 ( 15.970 0.000 2.530) 16.169 4.705 ( 19.942 0.000 -6.789) 21.066 4.836 ( -13.369 -0.000 3.366) 13.786 5.667 ( -13.215 -0.000 -4.521) 13.967 7.924 ( -0.465 -0.000 5.400) 5.420 7.935 ( -0.265 -0.000 2.433) 2.448 8.883 ( -0.157 -0.000 4.002) 4.005 9.612 ( 0.170 0.000 -2.348) 2.355 ======================= Grid point 124 (50/125) ======================= q-point: (-0.44 -0.56 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.984 ( -0.000 -0.241 7.055) 7.059 1.240 ( -0.000 -6.659 4.087) 7.813 1.273 ( -0.000 -0.534 6.336) 6.359 1.407 ( -0.000 -1.989 0.856) 2.166 1.546 ( 0.000 5.824 -0.044) 5.824 1.761 ( -0.000 -1.139 0.224) 1.160 2.011 ( -0.000 -2.270 4.422) 4.970 2.197 ( 0.000 0.111 -3.929) 3.930 2.399 ( 0.000 2.300 1.985) 3.038 2.502 ( 0.000 12.473 -5.767) 13.742 2.748 ( -0.000 -7.106 1.644) 7.294 2.887 ( -0.000 -11.865 -8.964) 14.871 3.127 ( -0.000 -0.210 -1.578) 1.592 3.544 ( 0.000 1.560 -4.280) 4.555 3.691 ( 0.000 3.145 4.408) 5.415 4.036 ( 0.000 3.295 2.460) 4.112 4.256 ( 0.000 1.704 1.772) 2.458 4.761 ( -0.000 -2.488 3.703) 4.461 4.822 ( 0.000 1.354 -6.844) 6.977 5.577 ( 0.000 0.113 -3.308) 3.310 7.899 ( 0.000 1.460 3.455) 3.751 7.961 ( -0.000 -2.131 2.728) 3.461 8.918 ( -0.000 -4.540 3.744) 5.885 9.612 ( 0.000 0.004 -2.511) 2.511 ======================= Grid point 166 (51/125) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.435 ( 0.000 0.000 11.389) 11.389 0.816 ( 0.000 0.000 18.069) 18.069 0.950 ( 0.000 0.000 21.381) 21.381 1.314 ( 0.000 0.000 -6.515) 6.515 1.688 ( 0.000 0.000 -0.207) 0.207 1.896 ( 0.000 0.000 -5.847) 5.847 2.023 ( 0.000 0.000 -11.442) 11.442 2.082 ( 0.000 0.000 -6.202) 6.202 2.348 ( 0.000 0.000 -1.172) 1.172 2.566 ( 0.000 0.000 3.826) 3.826 2.611 ( 0.000 0.000 -1.105) 1.105 2.940 ( 0.000 0.000 -1.347) 1.347 3.066 ( 0.000 0.000 1.542) 1.542 3.654 ( 0.000 0.000 6.802) 6.802 3.662 ( 0.000 0.000 -9.427) 9.427 3.799 ( 0.000 0.000 2.808) 2.808 4.122 ( 0.000 0.000 3.494) 3.494 4.425 ( 0.000 0.000 -2.898) 2.898 5.049 ( 0.000 0.000 5.378) 5.378 5.588 ( 0.000 0.000 -5.235) 5.235 8.096 ( 0.000 0.000 5.676) 5.676 8.408 ( 0.000 0.000 -0.735) 0.735 9.023 ( 0.000 0.000 6.494) 6.494 9.545 ( 0.000 0.000 -3.693) 3.693 ======================= Grid point 167 (52/125) ======================= q-point: ( 0.11 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.598 ( 16.721 -5.167 8.627) 19.512 0.693 ( 2.459 8.691 19.262) 21.275 1.135 ( 2.058 -13.585 15.059) 20.385 1.340 ( 1.633 -1.701 -5.088) 5.608 1.683 ( -0.178 0.438 0.086) 0.481 1.855 ( 5.504 7.143 -7.909) 11.994 2.058 ( -0.160 2.759 -6.408) 6.979 2.134 ( 6.001 -7.760 -8.596) 13.043 2.361 ( 2.564 0.106 -1.491) 2.968 2.431 ( -8.218 5.263 6.786) 11.887 2.671 ( 8.038 2.162 -1.509) 8.459 2.951 ( -2.851 -2.390 -3.035) 4.801 3.115 ( -2.306 -7.071 0.839) 7.485 3.633 ( -3.419 1.195 -8.269) 9.027 3.656 ( 1.257 0.646 5.876) 6.044 3.792 ( 2.078 2.586 2.797) 4.339 4.066 ( -10.151 -0.719 3.550) 10.778 4.384 ( -9.342 -2.092 -3.012) 10.037 5.090 ( 6.816 0.049 5.088) 8.505 5.625 ( 6.399 0.544 -5.841) 8.681 8.073 ( -0.695 2.390 4.680) 5.300 8.292 ( -2.145 10.169 2.749) 10.750 9.118 ( -1.093 -10.029 2.227) 10.331 9.536 ( -0.089 1.081 -3.693) 3.848 ======================= Grid point 168 (53/125) ======================= q-point: ( 0.22 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.673 ( 4.114 -1.064 12.079) 12.805 0.879 ( 15.099 -6.175 5.856) 17.332 1.334 ( 2.946 -7.920 7.150) 11.069 1.383 ( 1.019 -1.685 -1.883) 2.725 1.678 ( 0.054 -0.142 0.555) 0.576 1.824 ( 7.270 6.437 -6.359) 11.607 2.008 ( -0.072 3.103 -8.011) 8.591 2.267 ( -7.167 4.287 8.239) 11.731 2.364 ( 12.403 -7.494 -4.600) 15.204 2.409 ( 7.101 0.198 -4.153) 8.228 2.725 ( 6.806 2.116 -2.932) 7.707 2.943 ( -3.865 -2.064 -2.750) 5.173 3.193 ( -5.101 -8.135 0.356) 9.609 3.544 ( -8.462 1.642 -7.023) 11.119 3.667 ( 2.117 0.703 4.797) 5.290 3.762 ( 2.042 4.465 3.425) 5.986 3.940 ( -11.216 0.177 3.806) 11.846 4.296 ( -13.652 -3.962 -3.355) 14.606 5.185 ( 8.632 -0.401 4.323) 9.663 5.694 ( 7.554 1.561 -6.098) 9.832 8.010 ( -1.189 4.303 2.633) 5.182 8.129 ( -1.627 7.418 3.091) 8.199 9.234 ( -2.865 -7.529 -0.616) 8.079 9.515 ( 0.054 1.518 -3.874) 4.162 ======================= Grid point 169 (54/125) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.786 ( 3.770 -6.383 3.584) 8.234 1.093 ( 7.664 -4.270 3.371) 9.398 1.402 ( 0.312 -0.541 0.233) 0.667 1.446 ( 2.692 -2.314 0.793) 3.637 1.685 ( 0.072 -0.141 0.404) 0.434 1.830 ( 7.029 3.366 -2.035) 8.055 1.970 ( 0.053 1.979 -10.824) 11.003 2.139 ( -6.250 2.540 7.538) 10.116 2.498 ( 11.578 1.250 -0.297) 11.649 2.630 ( 15.613 -3.068 -4.741) 16.603 2.760 ( 1.654 -1.652 -6.896) 7.282 2.945 ( -1.223 -2.437 -1.753) 3.242 3.232 ( -6.374 -5.113 -1.031) 8.236 3.398 ( -13.608 0.358 -3.217) 13.987 3.636 ( -2.816 3.683 1.968) 5.037 3.747 ( 4.170 1.543 2.828) 5.270 3.839 ( -3.573 0.838 5.529) 6.636 4.201 ( -12.959 -3.575 -2.359) 13.649 5.283 ( 6.480 -0.767 3.462) 7.387 5.740 ( 5.234 1.958 -5.261) 7.675 7.928 ( -1.101 4.081 0.812) 4.304 8.036 ( -0.711 3.449 -0.039) 3.522 9.280 ( -2.967 -3.303 -0.761) 4.505 9.497 ( 0.241 0.893 -4.437) 4.532 ======================= Grid point 170 (55/125) ======================= q-point: ( 0.44 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.905 ( 1.615 -3.719 -0.348) 4.069 1.183 ( 1.790 -1.044 1.034) 2.316 1.404 ( -0.105 0.075 1.184) 1.191 1.489 ( 1.338 -0.491 -2.256) 2.669 1.678 ( -0.083 0.624 0.049) 0.632 1.877 ( 4.892 0.034 0.341) 4.904 1.941 ( -1.342 1.174 -10.023) 10.180 2.056 ( -3.122 0.766 4.904) 5.864 2.614 ( 9.248 -0.079 0.488) 9.262 2.695 ( 1.184 3.615 0.629) 3.856 2.901 ( 5.306 -6.859 -11.877) 14.707 2.982 ( 1.810 -0.386 -6.121) 6.395 3.192 ( -4.652 0.833 0.071) 4.727 3.259 ( -9.949 -1.179 0.943) 10.062 3.557 ( -1.775 1.703 1.447) 2.854 3.739 ( 0.799 2.131 0.691) 2.379 3.861 ( 2.637 -1.564 5.305) 6.127 4.117 ( -6.847 -1.035 0.500) 6.942 5.345 ( 2.371 -0.440 2.825) 3.714 5.757 ( 1.792 0.941 -4.317) 4.768 7.876 ( -0.405 1.508 -0.720) 1.719 7.998 ( -0.203 1.066 -2.118) 2.380 9.283 ( -1.211 -0.735 -0.459) 1.489 9.492 ( 0.114 0.199 -4.923) 4.928 ======================= Grid point 176 (56/125) ======================= q-point: ( 0.11 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.768 ( 16.175 0.000 7.827) 17.969 0.862 ( 4.131 0.000 16.676) 17.180 1.029 ( 8.727 0.000 17.569) 19.617 1.352 ( 2.279 0.000 -4.274) 4.843 1.685 ( -0.178 -0.000 0.499) 0.530 2.045 ( 9.076 0.000 -7.567) 11.817 2.087 ( 2.853 0.000 -7.224) 7.767 2.099 ( 4.625 0.000 -11.538) 12.431 2.364 ( -9.103 -0.000 7.157) 11.580 2.405 ( 5.876 0.000 0.588) 5.906 2.820 ( 12.440 0.000 -3.195) 12.843 2.884 ( -4.341 -0.000 -0.700) 4.397 3.025 ( -3.329 -0.000 1.225) 3.547 3.569 ( -9.892 -0.000 -7.208) 12.240 3.673 ( 0.518 0.000 5.524) 5.548 3.847 ( 3.737 0.000 2.087) 4.281 3.935 ( -10.085 -0.000 3.140) 10.563 4.224 ( -15.047 -0.000 -3.146) 15.373 5.177 ( 7.796 0.000 4.851) 9.182 5.721 ( 8.604 0.000 -7.594) 11.476 8.080 ( -1.287 -0.000 5.291) 5.446 8.338 ( -5.404 -0.000 1.844) 5.710 9.019 ( -0.353 -0.000 6.518) 6.528 9.543 ( -0.186 -0.000 -3.757) 3.762 ======================= Grid point 177 (57/125) ======================= q-point: ( 0.22 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.790 ( 6.165 7.316 16.510) 19.082 0.978 ( 11.632 -3.143 6.555) 13.717 1.255 ( 8.584 -9.166 10.113) 16.123 1.380 ( 1.395 -0.644 -2.302) 2.768 1.681 ( 0.001 0.260 1.365) 1.389 2.017 ( 4.281 7.744 -6.662) 11.076 2.051 ( -0.452 2.513 -5.954) 6.479 2.212 ( -6.299 0.919 2.842) 6.971 2.374 ( 9.453 -8.384 -9.723) 15.944 2.505 ( 11.103 -0.350 2.035) 11.294 2.826 ( -1.997 1.178 -0.300) 2.338 2.959 ( 12.983 2.926 -2.914) 13.624 3.031 ( -4.083 -5.370 0.579) 6.771 3.415 ( -15.788 -0.309 -3.264) 16.125 3.663 ( -2.807 -0.112 1.467) 3.169 3.826 ( -1.073 3.356 3.061) 4.667 3.902 ( 2.591 0.506 1.989) 3.306 4.068 ( -15.474 -3.534 -3.169) 16.186 5.258 ( 5.369 -0.578 4.475) 7.014 5.799 ( 6.237 1.354 -8.235) 10.419 8.045 ( -1.575 2.319 4.128) 4.990 8.211 ( -4.462 6.717 4.106) 9.049 9.081 ( -1.797 -7.485 4.220) 8.779 9.534 ( -0.076 0.892 -3.853) 3.955 ======================= Grid point 178 (58/125) ======================= q-point: ( 0.33 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.804 ( 6.987 0.851 10.357) 12.522 1.133 ( 7.460 -2.443 3.862) 8.748 1.399 ( 0.490 -0.372 -0.319) 0.693 1.436 ( 4.572 -4.281 3.793) 7.322 1.681 ( 0.054 -0.333 2.259) 2.284 1.947 ( -0.572 3.610 -0.004) 3.655 2.009 ( 0.167 2.818 -8.468) 8.926 2.114 ( -2.615 3.793 2.410) 5.200 2.575 ( 3.222 -4.533 -6.973) 8.919 2.657 ( 6.346 -6.065 -5.589) 10.406 2.812 ( 2.259 1.973 0.852) 3.118 2.998 ( 4.789 4.839 -0.558) 6.831 3.081 ( -2.201 -6.694 0.422) 7.059 3.292 ( -2.756 0.906 -1.554) 3.291 3.598 ( -7.059 1.267 -1.776) 7.388 3.797 ( 0.807 0.376 0.863) 1.240 3.890 ( 1.747 3.507 3.126) 5.012 4.019 ( -4.953 -5.014 -0.487) 7.065 5.311 ( 1.297 -1.269 3.971) 4.365 5.817 ( 1.994 2.350 -7.115) 7.754 7.977 ( -1.610 4.046 2.394) 4.969 8.084 ( -2.099 4.589 2.491) 5.628 9.164 ( -2.860 -6.623 2.235) 7.553 9.518 ( 0.254 1.169 -4.164) 4.332 ======================= Grid point 179 (59/125) ======================= q-point: ( 0.44 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.894 ( 5.313 -2.173 3.641) 6.798 1.215 ( 4.094 0.444 1.411) 4.353 1.402 ( -0.165 0.049 0.994) 1.009 1.497 ( 0.955 -0.369 -0.162) 1.036 1.685 ( -0.216 0.077 1.794) 1.809 1.894 ( -4.464 0.345 2.304) 5.035 1.967 ( 0.437 2.755 -9.927) 10.311 2.061 ( 1.984 2.170 2.023) 3.569 2.604 ( -4.956 -2.981 -0.578) 5.812 2.657 ( -13.870 3.314 1.214) 14.313 2.848 ( 3.176 -7.108 -10.944) 13.430 3.013 ( -0.432 0.050 -6.694) 6.708 3.223 ( 13.722 -3.779 1.698) 14.334 3.279 ( 6.670 5.319 2.404) 8.863 3.500 ( -6.286 -0.056 -0.431) 6.301 3.766 ( -3.263 1.816 -2.384) 4.431 3.907 ( 5.329 1.506 5.426) 7.753 4.084 ( 6.612 -2.909 0.874) 7.277 5.322 ( -3.344 -1.614 3.427) 5.053 5.780 ( -2.224 2.110 -5.459) 6.260 7.904 ( -0.967 3.093 0.528) 3.283 8.018 ( -0.801 2.237 -0.634) 2.460 9.219 ( -2.164 -4.635 1.165) 5.246 9.506 ( 0.515 0.937 -4.711) 4.831 ======================= Grid point 180 (60/125) ======================= q-point: (-0.44 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.950 ( 2.157 1.595 -0.199) 2.690 1.212 ( 0.625 3.591 1.256) 3.855 1.402 ( 0.121 -0.227 0.791) 0.832 1.485 ( -1.660 1.059 -1.550) 2.506 1.675 ( -0.449 0.299 0.989) 1.126 1.819 ( -6.427 0.966 1.005) 6.576 1.951 ( 0.927 0.769 -11.005) 11.071 2.086 ( 3.902 -0.582 4.207) 5.767 2.446 ( -16.139 -0.288 1.724) 16.234 2.576 ( -8.161 -2.571 0.986) 8.613 2.926 ( -3.231 2.628 -11.620) 12.344 2.982 ( 0.789 -1.474 -10.904) 11.032 3.290 ( 7.168 2.670 3.173) 8.281 3.426 ( 7.513 -2.827 0.372) 8.036 3.502 ( 7.234 -1.438 2.371) 7.747 3.702 ( -3.830 0.709 0.330) 3.909 3.916 ( 4.816 3.748 6.662) 9.035 4.244 ( 14.294 -0.851 -1.039) 14.357 5.281 ( -7.698 -1.168 3.162) 8.403 5.714 ( -5.341 0.546 -4.490) 6.999 7.869 ( -0.171 0.493 -0.834) 0.984 7.992 ( -0.231 0.399 -2.287) 2.333 9.264 ( -0.460 -3.449 0.202) 3.486 9.500 ( 0.556 0.722 -5.185) 5.265 ======================= Grid point 181 (61/125) ======================= q-point: (-0.33 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.883 ( -0.284 8.057 -0.833) 8.105 1.104 ( -5.684 7.489 4.259) 10.322 1.408 ( 0.471 0.252 0.147) 0.553 1.447 ( -1.485 1.044 -0.939) 2.044 1.672 ( -1.573 -1.246 0.311) 2.031 1.736 ( -5.008 0.852 -1.165) 5.211 1.953 ( 0.196 -0.244 -12.385) 12.389 2.158 ( 4.216 -2.613 7.056) 8.625 2.325 ( -10.673 -3.877 0.750) 11.380 2.485 ( -10.753 0.478 0.603) 10.780 2.807 ( -2.768 5.908 -12.733) 14.307 3.007 ( 2.266 1.205 -6.333) 6.833 3.355 ( 7.082 0.822 0.500) 7.147 3.502 ( -0.095 -4.156 1.095) 4.299 3.603 ( 6.819 2.337 0.647) 7.237 3.666 ( -4.694 -2.180 2.813) 5.890 3.962 ( 12.821 2.250 6.720) 14.650 4.399 ( 13.936 2.120 -2.574) 14.330 5.188 ( -10.260 -0.506 3.637) 10.897 5.648 ( -6.702 -1.043 -4.651) 8.224 7.886 ( 0.389 -2.459 -0.567) 2.553 8.001 ( 0.090 -1.675 -1.923) 2.552 9.312 ( 1.067 -2.129 -0.921) 2.553 9.496 ( 0.392 0.579 -5.289) 5.335 ======================= Grid point 182 (62/125) ======================= q-point: (-0.22 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.734 ( -0.772 9.374 3.426) 10.011 0.868 ( -9.042 11.146 7.541) 16.213 1.396 ( 0.138 1.953 -0.281) 1.978 1.411 ( -0.544 3.060 1.640) 3.514 1.677 ( -2.675 -3.062 -2.782) 4.927 1.689 ( -1.686 0.282 -1.753) 2.449 1.969 ( 0.032 -1.848 -10.558) 10.719 2.255 ( 3.076 -4.214 7.904) 9.471 2.303 ( -4.921 -4.132 -1.710) 6.649 2.338 ( -6.846 3.966 0.747) 7.947 2.702 ( -1.985 4.504 -9.946) 11.097 3.010 ( 2.273 1.654 -4.860) 5.614 3.371 ( 4.719 7.166 0.267) 8.585 3.561 ( -0.337 -4.068 1.445) 4.330 3.622 ( 0.418 -0.393 -1.523) 1.628 3.668 ( -2.340 -4.248 4.014) 6.296 4.095 ( 11.829 1.148 4.398) 12.672 4.485 ( 8.794 3.780 -3.052) 10.046 5.084 ( -8.215 -0.485 4.635) 9.445 5.596 ( -5.267 -1.276 -5.158) 7.482 7.948 ( 0.501 -4.765 1.003) 4.896 8.048 ( 0.277 -4.385 0.417) 4.414 9.335 ( 1.447 1.778 -2.357) 3.288 9.496 ( 0.033 -0.502 -4.632) 4.659 ======================= Grid point 183 (63/125) ======================= q-point: (-0.11 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.625 ( 0.000 11.134 10.116) 15.043 0.629 ( 0.000 2.399 12.648) 12.874 1.308 ( 0.000 9.597 8.379) 12.740 1.366 ( 0.000 2.435 -3.567) 4.319 1.679 ( -0.000 -0.065 0.079) 0.103 1.726 ( -0.000 -5.698 -6.764) 8.844 2.009 ( -0.000 -3.238 -7.860) 8.501 2.204 ( 0.000 6.302 -4.738) 7.884 2.329 ( -0.000 -2.139 -1.060) 2.388 2.375 ( -0.000 -7.142 9.070) 11.544 2.631 ( 0.000 2.513 -5.667) 6.199 3.001 ( 0.000 1.743 -4.734) 5.044 3.262 ( 0.000 9.521 0.074) 9.521 3.614 ( -0.000 -2.944 5.610) 6.336 3.638 ( -0.000 -1.203 -6.985) 7.088 3.726 ( -0.000 -4.407 3.447) 5.595 4.148 ( 0.000 1.339 3.333) 3.592 4.482 ( 0.000 3.390 -2.973) 4.509 5.041 ( -0.000 -0.513 5.248) 5.273 5.578 ( -0.000 -0.720 -5.226) 5.276 8.025 ( -0.000 -4.387 2.769) 5.188 8.149 ( -0.000 -8.767 3.257) 9.353 9.271 ( 0.000 7.808 -2.358) 8.156 9.514 ( -0.000 -1.662 -3.793) 4.142 ======================= Grid point 186 (64/125) ======================= q-point: ( 0.22 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.981 ( 6.113 0.000 14.191) 15.451 0.994 ( 7.031 0.000 13.124) 14.889 1.309 ( 11.345 0.000 5.055) 12.420 1.391 ( 1.137 0.000 -1.438) 1.833 1.682 ( -0.245 -0.000 2.741) 2.752 2.008 ( -10.837 -0.000 4.580) 11.765 2.068 ( -0.296 -0.000 -5.734) 5.742 2.288 ( 6.000 0.000 -11.128) 12.642 2.344 ( 4.844 0.000 -7.041) 8.546 2.603 ( 2.797 0.000 0.671) 2.876 2.852 ( 8.142 0.000 1.622) 8.302 2.929 ( -4.682 -0.000 0.647) 4.727 3.205 ( -16.509 -0.000 1.475) 16.575 3.216 ( 20.913 0.000 -5.271) 21.567 3.620 ( -4.385 -0.000 -3.175) 5.413 3.842 ( -13.465 -0.000 -3.091) 13.816 3.873 ( 2.717 0.000 4.523) 5.277 3.958 ( 3.464 0.000 1.311) 3.704 5.289 ( 0.917 0.000 4.614) 4.705 5.860 ( 2.113 0.000 -9.510) 9.742 8.045 ( -1.603 -0.000 4.488) 4.766 8.202 ( -5.821 -0.000 4.848) 7.575 9.009 ( -0.436 -0.000 6.614) 6.629 9.539 ( -0.064 -0.000 -3.928) 3.928 ======================= Grid point 187 (65/125) ======================= q-point: ( 0.33 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.949 ( 7.327 6.326 13.562) 16.662 1.162 ( 6.375 -4.785 7.961) 11.266 1.402 ( 0.678 -0.074 -0.170) 0.703 1.439 ( 6.059 -2.549 2.966) 7.212 1.673 ( -1.344 -0.072 5.264) 5.433 1.889 ( -9.134 -0.356 4.292) 10.098 2.048 ( -0.095 2.000 -6.378) 6.685 2.233 ( 3.722 7.908 -6.696) 11.011 2.487 ( -1.694 -6.057 -7.150) 9.522 2.605 ( -1.092 -4.457 -3.971) 6.068 2.812 ( -10.627 4.030 1.831) 11.512 2.943 ( -6.823 -4.458 0.025) 8.150 3.161 ( 17.461 1.179 2.522) 17.682 3.390 ( 5.719 1.309 -2.765) 6.486 3.552 ( -4.407 2.017 -4.752) 6.787 3.772 ( 2.888 -0.717 -3.762) 4.797 3.932 ( 5.215 -1.382 4.887) 7.279 4.003 ( 4.916 -0.346 1.111) 5.052 5.279 ( -3.916 -0.872 4.575) 6.085 5.844 ( -2.849 1.447 -8.763) 9.327 8.009 ( -1.484 2.417 3.592) 4.577 8.113 ( -3.731 3.210 4.544) 6.699 9.046 ( -1.169 -4.992 5.578) 7.576 9.534 ( 0.135 0.638 -4.108) 4.159 ======================= Grid point 188 (66/125) ======================= q-point: ( 0.44 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.967 ( 6.730 2.381 8.696) 11.251 1.272 ( 5.351 -0.744 3.331) 6.346 1.405 ( 0.058 0.372 1.236) 1.292 1.500 ( 0.782 -0.243 1.264) 1.506 1.660 ( -2.976 -1.581 7.445) 8.172 1.817 ( -5.616 -0.956 0.939) 5.773 2.013 ( 0.393 2.633 -7.975) 8.408 2.164 ( 3.303 6.146 -2.989) 7.591 2.453 ( -11.885 -2.380 -0.627) 12.137 2.577 ( -10.825 4.964 3.333) 12.367 2.759 ( 2.601 -8.757 -11.272) 14.509 2.949 ( -4.014 -3.882 -3.420) 6.548 3.297 ( -4.341 -0.617 -0.617) 4.428 3.418 ( 12.367 1.470 1.702) 12.570 3.509 ( 3.845 0.953 -1.761) 4.335 3.802 ( 5.669 5.072 -1.368) 7.728 4.006 ( 6.458 1.937 4.790) 8.270 4.158 ( 15.698 -4.524 -1.669) 16.422 5.228 ( -8.353 -1.736 4.395) 9.597 5.759 ( -6.977 1.857 -6.918) 9.999 7.944 ( -1.172 3.631 2.225) 4.417 8.042 ( -1.470 2.351 1.662) 3.233 9.114 ( -1.506 -5.745 3.985) 7.153 9.526 ( 0.362 0.832 -4.520) 4.611 ======================= Grid point 189 (67/125) ======================= q-point: ( 0.56 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.006 ( 4.066 1.414 3.257) 5.398 1.294 ( 2.494 4.453 2.017) 5.488 1.403 ( 0.586 -0.279 1.176) 1.343 1.480 ( -2.086 1.075 0.742) 2.461 1.648 ( -4.039 -1.731 6.110) 7.526 1.773 ( -2.922 0.782 -1.976) 3.613 1.984 ( 0.940 2.075 -9.796) 10.057 2.134 ( 2.755 2.092 1.537) 3.785 2.286 ( -13.275 1.750 1.807) 13.512 2.468 ( -5.804 -0.574 1.478) 6.016 2.903 ( 1.136 -4.710 -11.562) 12.536 2.946 ( -2.268 -1.578 -10.146) 10.515 3.261 ( -5.896 -5.296 2.915) 8.445 3.450 ( 2.926 1.630 0.803) 3.444 3.613 ( 5.059 0.059 2.070) 5.466 3.784 ( 8.887 6.908 -0.319) 11.260 4.051 ( 9.446 2.744 6.314) 11.688 4.406 ( 17.378 -1.657 -3.035) 17.719 5.145 ( -11.188 -2.131 4.192) 12.137 5.645 ( -8.643 0.794 -5.370) 10.207 7.887 ( -0.475 2.312 0.304) 2.380 8.003 ( -0.495 1.388 -1.073) 1.823 9.185 ( -0.849 -5.433 2.330) 5.972 9.518 ( 0.454 0.747 -5.093) 5.168 ======================= Grid point 190 (68/125) ======================= q-point: (-0.33 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.991 ( 1.138 4.998 -0.444) 5.145 1.189 ( -2.020 9.161 4.489) 10.400 1.420 ( 0.869 0.064 1.467) 1.706 1.449 ( -0.317 0.580 -1.367) 1.519 1.620 ( -3.765 -0.973 3.101) 4.974 1.729 ( -0.890 1.806 -2.781) 3.433 1.966 ( 0.429 1.470 -12.175) 12.271 2.159 ( 1.273 -1.985 4.816) 5.363 2.175 ( -5.644 -1.962 2.209) 6.370 2.409 ( -4.555 0.799 0.867) 4.705 2.860 ( -1.708 4.325 -12.714) 13.538 3.011 ( 0.901 -3.133 -11.084) 11.553 3.327 ( -1.707 -8.214 4.233) 9.397 3.482 ( 4.455 -0.146 2.761) 5.243 3.593 ( -3.968 0.762 2.979) 5.020 3.762 ( 4.253 7.187 -0.331) 8.358 4.146 ( 11.806 2.208 5.826) 13.350 4.572 ( 10.809 1.572 -3.123) 11.360 5.051 ( -9.596 -1.833 4.482) 10.749 5.559 ( -6.072 -0.948 -4.957) 7.896 7.867 ( -0.021 -0.141 -0.875) 0.887 7.988 ( -0.102 -0.000 -2.368) 2.370 9.259 ( -0.052 -4.890 0.622) 4.930 9.512 ( 0.351 0.721 -5.605) 5.662 ======================= Grid point 191 (69/125) ======================= q-point: (-0.22 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.884 ( 0.000 9.411 -1.008) 9.464 1.003 ( 0.000 12.280 7.056) 14.163 1.415 ( 0.000 0.756 2.111) 2.242 1.441 ( 0.000 1.089 -2.055) 2.325 1.615 ( -0.000 -1.741 -1.308) 2.177 1.702 ( 0.000 1.226 -1.685) 2.084 1.956 ( -0.000 -0.013 -12.558) 12.558 2.199 ( -0.000 -4.818 0.167) 4.820 2.214 ( -0.000 -3.656 7.771) 8.588 2.351 ( 0.000 2.862 1.094) 3.064 2.773 ( 0.000 5.587 -12.984) 14.135 3.038 ( 0.000 0.154 -7.860) 7.861 3.447 ( -0.000 -7.972 4.404) 9.108 3.496 ( 0.000 4.304 1.264) 4.486 3.582 ( -0.000 -4.483 3.543) 5.715 3.677 ( 0.000 5.877 -0.687) 5.917 4.193 ( 0.000 1.753 4.502) 4.831 4.595 ( 0.000 3.420 -2.963) 4.525 5.014 ( -0.000 -1.367 4.981) 5.166 5.543 ( -0.000 -1.488 -5.122) 5.334 7.891 ( -0.000 -2.853 -0.493) 2.895 8.002 ( -0.000 -1.915 -1.833) 2.650 9.325 ( -0.000 -3.312 -0.994) 3.458 9.502 ( 0.000 0.848 -5.698) 5.761 ======================= Grid point 196 (70/125) ======================= q-point: ( 0.33 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.111 ( 5.256 0.000 14.129) 15.075 1.159 ( 6.920 0.000 9.472) 11.730 1.409 ( 0.481 0.000 0.417) 0.637 1.492 ( 5.090 0.000 0.441) 5.109 1.635 ( -5.356 -0.000 10.337) 11.642 1.798 ( -5.006 -0.000 0.752) 5.062 2.063 ( -0.023 -0.000 -5.428) 5.428 2.324 ( -4.799 -0.000 -4.583) 6.636 2.436 ( 3.031 0.000 -9.147) 9.636 2.522 ( -2.355 -0.000 -4.466) 5.049 2.720 ( -13.046 -0.000 3.564) 13.525 2.822 ( -4.451 -0.000 0.476) 4.476 3.333 ( -11.093 -0.000 -2.857) 11.455 3.407 ( 19.604 0.000 1.289) 19.646 3.525 ( -1.636 -0.000 -4.883) 5.150 3.976 ( 6.522 0.000 5.390) 8.461 3.980 ( 25.639 0.000 -5.211) 26.163 4.048 ( 3.530 0.000 0.622) 3.585 5.199 ( -8.706 -0.000 5.005) 10.042 5.793 ( -7.841 -0.000 -8.800) 11.786 8.014 ( -1.029 -0.000 3.872) 4.007 8.093 ( -3.616 -0.000 5.448) 6.538 9.000 ( -0.300 -0.000 6.771) 6.777 9.541 ( 0.143 0.000 -4.131) 4.134 ======================= Grid point 197 (71/125) ======================= q-point: ( 0.44 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.099 ( 5.369 5.206 11.599) 13.801 1.292 ( 4.749 -4.355 7.070) 9.566 1.412 ( 0.148 0.192 1.496) 1.515 1.520 ( 0.604 1.100 -0.181) 1.268 1.576 ( -5.399 -1.117 11.683) 12.919 1.769 ( -1.484 -0.410 -1.052) 1.864 2.052 ( 0.562 1.600 -5.667) 5.915 2.243 ( -6.653 0.321 -1.282) 6.783 2.359 ( -1.494 6.708 -4.736) 8.346 2.548 ( -7.811 4.877 3.867) 9.988 2.645 ( 2.082 -9.727 -10.748) 14.645 2.828 ( -3.648 -5.533 0.082) 6.628 3.203 ( -9.215 0.474 -1.826) 9.406 3.464 ( -2.529 -0.261 -6.253) 6.750 3.644 ( 14.094 0.826 3.295) 14.497 4.002 ( 8.649 6.513 1.451) 10.924 4.098 ( 7.160 0.068 4.217) 8.310 4.315 ( 23.037 -3.527 -6.039) 24.075 5.088 ( -12.057 -1.182 5.323) 13.232 5.676 ( -10.941 0.769 -7.385) 13.222 7.982 ( -0.845 2.705 3.480) 4.488 8.050 ( -1.750 1.119 3.957) 4.469 9.028 ( -0.485 -3.739 6.167) 7.228 9.539 ( 0.200 0.462 -4.330) 4.359 ======================= Grid point 198 (72/125) ======================= q-point: ( 0.56 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.085 ( 3.115 3.356 7.417) 8.716 1.380 ( 3.737 0.181 3.646) 5.224 1.403 ( 0.027 0.120 2.970) 2.973 1.479 ( -1.983 2.996 1.104) 3.758 1.551 ( -4.260 -3.178 8.768) 10.254 1.765 ( -0.345 -0.090 -1.942) 1.974 2.034 ( 1.605 2.420 -7.423) 7.971 2.162 ( -6.256 0.719 1.438) 6.459 2.245 ( -0.446 6.174 -2.382) 6.633 2.430 ( -3.097 2.167 2.590) 4.582 2.809 ( 1.357 -8.920 -12.346) 15.292 2.882 ( -1.706 -4.480 -3.587) 5.987 3.132 ( -4.710 -2.397 0.378) 5.298 3.449 ( -1.238 -1.014 -3.861) 4.180 3.707 ( 3.842 4.072 4.329) 7.077 3.975 ( 4.380 6.681 0.065) 7.990 4.206 ( 11.570 1.328 4.876) 12.625 4.575 ( 14.812 -1.241 -5.783) 15.949 4.978 ( -10.834 -2.479 5.520) 12.409 5.547 ( -8.884 0.117 -5.769) 10.593 7.926 ( -0.395 3.291 2.118) 3.933 8.019 ( -0.482 1.400 1.137) 1.867 9.093 ( -0.409 -5.370 4.688) 7.140 9.532 ( 0.179 0.633 -4.740) 4.786 ======================= Grid point 199 (73/125) ======================= q-point: (-0.33 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.057 ( 0.000 2.970 2.836) 4.106 1.315 ( 0.000 8.007 3.971) 8.937 1.428 ( 0.000 0.536 3.124) 3.170 1.445 ( -0.000 -1.203 -0.662) 1.373 1.569 ( -0.000 -2.401 5.987) 6.450 1.753 ( 0.000 1.504 -3.089) 3.435 2.004 ( 0.000 2.818 -10.625) 10.993 2.112 ( -0.000 -0.201 2.855) 2.862 2.177 ( 0.000 2.334 1.750) 2.917 2.396 ( 0.000 0.616 1.175) 1.327 2.895 ( 0.000 1.219 -9.940) 10.014 2.939 ( -0.000 -6.779 -12.786) 14.472 3.186 ( -0.000 -7.670 4.060) 8.679 3.471 ( -0.000 -2.537 -0.704) 2.633 3.643 ( 0.000 5.919 5.081) 7.801 3.896 ( 0.000 7.098 -0.108) 7.099 4.256 ( 0.000 2.164 4.942) 5.395 4.663 ( 0.000 0.910 -4.596) 4.685 4.950 ( -0.000 -2.824 5.427) 6.118 5.501 ( -0.000 -1.029 -5.170) 5.272 7.882 ( 0.000 2.030 0.225) 2.042 7.997 ( 0.000 1.112 -1.225) 1.655 9.176 ( -0.000 -5.701 2.689) 6.303 9.524 ( 0.000 0.618 -5.256) 5.293 ======================= Grid point 206 (74/125) ======================= q-point: ( 0.44 0.44 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.207 ( 2.716 0.000 13.126) 13.404 1.281 ( 3.140 0.000 7.382) 8.022 1.414 ( 0.008 0.000 1.241) 1.241 1.477 ( -4.425 -0.000 8.727) 9.784 1.579 ( 1.387 0.000 2.372) 2.748 1.756 ( -0.419 -0.000 -0.592) 0.725 2.072 ( 1.032 0.000 -3.463) 3.613 2.147 ( -6.608 -0.000 0.477) 6.625 2.485 ( 1.249 0.000 -9.347) 9.430 2.525 ( -4.185 -0.000 4.657) 6.261 2.533 ( 1.044 0.000 -9.342) 9.400 2.738 ( -2.452 -0.000 1.434) 2.840 3.123 ( -5.172 -0.000 -1.641) 5.427 3.434 ( -1.764 -0.000 -7.820) 8.017 3.771 ( 6.180 0.000 4.139) 7.438 4.102 ( 1.251 0.000 1.451) 1.916 4.223 ( 13.281 0.000 3.649) 13.773 4.539 ( 18.007 0.000 -8.578) 19.945 4.935 ( -11.867 -0.000 6.284) 13.428 5.552 ( -10.333 -0.000 -6.509) 12.212 7.999 ( -0.307 -0.000 3.640) 3.653 8.039 ( -1.134 -0.000 5.152) 5.275 8.996 ( -0.101 -0.000 6.893) 6.893 9.544 ( 0.104 0.000 -4.271) 4.273 ======================= Grid point 207 (75/125) ======================= q-point: (-0.44 -0.56 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.168 ( 0.000 4.759 10.610) 11.629 1.353 ( -0.000 -4.523 6.840) 8.200 1.410 ( 0.000 0.341 2.882) 2.902 1.472 ( -0.000 -2.501 7.586) 7.987 1.549 ( 0.000 4.539 2.179) 5.035 1.758 ( -0.000 -0.454 -0.808) 0.926 2.083 ( 0.000 1.597 -7.220) 7.394 2.105 ( -0.000 -1.367 3.806) 4.044 2.367 ( 0.000 9.030 -6.717) 11.254 2.461 ( 0.000 3.911 4.080) 5.652 2.673 ( -0.000 -9.939 -11.404) 15.127 2.781 ( -0.000 -6.202 1.015) 6.285 3.091 ( 0.000 0.090 -1.516) 1.518 3.428 ( -0.000 -0.547 -6.818) 6.840 3.784 ( 0.000 2.572 4.493) 5.177 4.078 ( 0.000 3.929 1.010) 4.056 4.307 ( 0.000 1.028 3.108) 3.273 4.658 ( -0.000 -0.752 -8.400) 8.434 4.868 ( -0.000 -1.864 6.751) 7.004 5.485 ( -0.000 -0.146 -5.608) 5.610 7.972 ( 0.000 2.823 3.520) 4.512 8.031 ( 0.000 0.499 3.582) 3.616 9.022 ( -0.000 -3.412 6.334) 7.194 9.541 ( 0.000 0.404 -4.416) 4.434 ======================= Grid point 249 (76/125) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.672 ( 0.000 0.000 12.078) 12.078 1.146 ( 0.000 0.000 -10.073) 10.073 1.151 ( 0.000 0.000 15.017) 15.017 1.345 ( 0.000 0.000 17.304) 17.304 1.622 ( 0.000 0.000 -6.107) 6.107 1.773 ( 0.000 0.000 -4.933) 4.933 1.824 ( 0.000 0.000 -7.633) 7.633 1.920 ( 0.000 0.000 -9.901) 9.901 2.379 ( 0.000 0.000 3.581) 3.581 2.558 ( 0.000 0.000 -3.847) 3.847 2.696 ( 0.000 0.000 8.236) 8.236 2.910 ( 0.000 0.000 -1.873) 1.873 3.110 ( 0.000 0.000 3.297) 3.297 3.445 ( 0.000 0.000 -11.550) 11.550 3.772 ( 0.000 0.000 4.667) 4.667 3.842 ( 0.000 0.000 1.124) 1.124 4.197 ( 0.000 0.000 3.880) 3.880 4.357 ( 0.000 0.000 -3.747) 3.747 5.174 ( 0.000 0.000 6.886) 6.886 5.465 ( 0.000 0.000 -6.802) 6.802 8.213 ( 0.000 0.000 5.673) 5.673 8.379 ( 0.000 0.000 -2.229) 2.229 9.169 ( 0.000 0.000 7.671) 7.671 9.451 ( 0.000 0.000 -5.593) 5.593 ======================= Grid point 250 (77/125) ======================= q-point: ( 0.11 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.790 ( 11.579 -4.876 10.218) 16.195 1.072 ( 1.351 8.246 17.542) 19.431 1.200 ( 4.348 -3.032 -8.685) 10.175 1.412 ( 1.074 -4.638 11.738) 12.667 1.617 ( 0.259 0.492 -5.869) 5.896 1.744 ( 4.275 3.788 -2.357) 6.179 1.895 ( 0.036 3.087 -9.506) 9.995 1.929 ( 4.429 -7.152 -9.971) 13.046 2.395 ( 3.296 0.323 3.650) 4.929 2.538 ( -2.440 1.601 0.628) 2.985 2.674 ( 3.470 3.887 4.691) 7.011 2.899 ( -1.955 0.000 -2.839) 3.446 3.151 ( -2.555 -6.457 3.023) 7.573 3.438 ( -3.480 -1.475 -10.110) 10.793 3.768 ( 1.595 1.671 4.499) 5.057 3.835 ( 1.829 2.215 1.153) 3.096 4.144 ( -9.970 -0.948 4.087) 10.817 4.313 ( -9.612 -1.850 -3.941) 10.552 5.210 ( 6.135 0.192 6.668) 9.063 5.497 ( 5.509 0.333 -6.858) 8.803 8.171 ( -1.002 4.552 4.783) 6.679 8.305 ( -1.539 7.621 -1.121) 7.855 9.204 ( -0.410 -4.140 5.686) 7.045 9.445 ( -0.161 0.696 -5.249) 5.297 ======================= Grid point 251 (78/125) ======================= q-point: ( 0.22 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.981 ( 3.063 6.007 16.704) 18.014 1.014 ( 10.823 -5.603 7.513) 14.317 1.302 ( 3.924 -3.287 -5.707) 7.666 1.457 ( 1.403 0.737 2.930) 3.331 1.623 ( 0.763 -0.511 -4.198) 4.298 1.773 ( 7.266 1.128 1.364) 7.479 1.830 ( -0.020 5.050 -8.537) 9.919 2.118 ( 7.891 -7.666 -12.900) 16.954 2.436 ( 0.673 2.202 6.140) 6.558 2.469 ( 2.570 1.317 5.138) 5.893 2.681 ( 7.337 3.766 -0.853) 8.291 2.873 ( -2.070 0.153 -4.772) 5.204 3.219 ( -5.656 -7.773 2.356) 9.897 3.403 ( -7.515 -2.102 -6.517) 10.167 3.757 ( 1.653 2.685 3.852) 4.978 3.814 ( 2.249 3.731 1.392) 4.574 4.026 ( -12.314 -1.534 4.614) 13.239 4.217 ( -13.643 -3.826 -4.368) 14.827 5.293 ( 7.898 0.013 6.142) 10.005 5.564 ( 7.042 0.683 -6.693) 9.739 8.066 ( -1.455 6.868 2.875) 7.586 8.152 ( -1.741 8.849 -0.467) 9.031 9.259 ( -1.217 -3.693 2.766) 4.772 9.427 ( -0.191 1.308 -4.634) 4.819 ======================= Grid point 252 (79/125) ======================= q-point: ( 0.33 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.956 ( 3.132 1.972 12.420) 12.960 1.177 ( 4.900 -3.204 4.792) 7.565 1.374 ( 1.927 -1.601 -3.045) 3.943 1.443 ( 1.901 2.620 -2.695) 4.212 1.639 ( 0.702 -0.151 -3.888) 3.954 1.748 ( -0.532 4.472 -9.075) 10.131 1.871 ( 8.240 -1.465 5.937) 10.261 2.268 ( -1.443 -1.462 -3.032) 3.662 2.394 ( 5.442 -1.019 0.023) 5.537 2.578 ( 10.337 -1.974 0.047) 10.524 2.708 ( 7.368 4.023 -0.813) 8.434 2.849 ( 0.074 1.695 -7.209) 7.405 3.242 ( -7.399 -5.019 1.905) 9.142 3.341 ( -10.055 -3.285 -2.530) 10.876 3.694 ( -4.070 3.666 3.337) 6.414 3.776 ( 0.243 3.371 0.146) 3.383 3.954 ( -4.255 -2.155 5.476) 7.262 4.141 ( -10.267 -4.264 -3.609) 11.688 5.376 ( 5.996 -0.212 5.538) 8.165 5.625 ( 5.258 0.785 -6.079) 8.076 7.948 ( -1.241 6.034 1.314) 6.298 8.020 ( -1.111 6.114 -1.514) 6.396 9.283 ( -1.499 -1.662 1.162) 2.522 9.406 ( -0.046 1.200 -4.405) 4.566 ======================= Grid point 253 (80/125) ======================= q-point: ( 0.44 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.975 ( 1.522 -0.203 7.647) 7.799 1.224 ( 0.482 -0.008 2.551) 2.596 1.402 ( 1.057 -0.235 -1.511) 1.859 1.436 ( 0.817 0.605 -4.058) 4.184 1.643 ( 0.183 0.175 -3.179) 3.189 1.695 ( -0.175 1.650 -9.907) 10.045 1.978 ( 4.628 -1.639 8.275) 9.622 2.203 ( -3.751 1.471 7.307) 8.344 2.520 ( 5.992 -2.280 -8.510) 10.655 2.696 ( 1.526 -1.561 -4.538) 5.036 2.740 ( 5.607 0.555 -1.732) 5.895 2.814 ( 1.606 3.677 -6.840) 7.930 3.231 ( -2.547 -2.420 2.468) 4.294 3.277 ( -7.508 -1.493 0.376) 7.664 3.604 ( -2.675 1.638 3.039) 4.368 3.725 ( -1.013 1.747 -1.882) 2.760 3.970 ( 0.265 -1.378 5.097) 5.287 4.108 ( -3.685 -1.632 -1.456) 4.285 5.427 ( 2.196 -0.144 5.097) 5.551 5.657 ( 1.893 0.367 -5.453) 5.784 7.872 ( -0.471 2.344 0.502) 2.443 7.948 ( -0.366 2.150 -2.660) 3.440 9.283 ( -0.676 -0.321 0.694) 1.020 9.393 ( 0.011 0.432 -4.555) 4.575 ======================= Grid point 259 (81/125) ======================= q-point: ( 0.11 0.11 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.919 ( 15.132 0.000 7.839) 17.042 1.175 ( 2.158 0.000 13.336) 13.509 1.244 ( 6.280 0.000 -5.742) 8.510 1.381 ( 3.309 0.000 15.982) 16.321 1.627 ( 0.577 0.000 -5.704) 5.733 1.881 ( 8.215 0.000 -6.848) 10.695 1.900 ( 6.069 0.000 -7.484) 9.636 1.924 ( 0.851 0.000 -9.381) 9.419 2.456 ( 7.216 0.000 3.766) 8.140 2.513 ( -4.913 -0.000 5.939) 7.707 2.767 ( 8.187 0.000 -0.860) 8.232 2.866 ( -3.237 -0.000 -1.295) 3.486 3.061 ( -4.025 -0.000 2.750) 4.875 3.372 ( -6.559 -0.000 -11.018) 12.822 3.792 ( -0.259 -0.000 5.229) 5.235 3.881 ( 3.014 0.000 0.839) 3.129 4.002 ( -11.794 -0.000 3.450) 12.288 4.153 ( -15.079 -0.000 -3.796) 15.549 5.292 ( 7.306 0.000 6.400) 9.713 5.575 ( 7.110 0.000 -7.170) 10.097 8.190 ( -1.923 -0.000 5.297) 5.635 8.338 ( -3.329 -0.000 -1.505) 3.654 9.165 ( -0.312 -0.000 7.685) 7.692 9.448 ( -0.266 -0.000 -5.620) 5.626 ======================= Grid point 260 (82/125) ======================= q-point: ( 0.22 0.11 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.085 ( 9.842 -1.093 7.490) 12.416 1.137 ( 5.033 6.752 13.858) 16.217 1.317 ( 4.484 -1.201 -3.785) 5.990 1.466 ( 3.459 -2.943 9.651) 10.666 1.633 ( 1.128 0.271 -5.115) 5.245 1.882 ( 2.444 3.734 -7.427) 8.665 1.919 ( 5.614 3.625 -4.514) 8.065 2.087 ( 7.047 -7.349 -10.251) 14.448 2.430 ( -6.009 1.466 9.092) 10.997 2.557 ( 9.052 -0.208 2.487) 9.390 2.816 ( 2.462 2.489 -0.690) 3.568 2.888 ( 10.218 1.257 -3.702) 10.941 3.055 ( -4.900 -5.362 2.078) 7.556 3.285 ( -9.514 -0.927 -8.277) 12.644 3.735 ( -9.749 -0.116 4.837) 10.883 3.870 ( -2.362 2.860 0.525) 3.747 3.944 ( 1.242 -0.165 1.832) 2.220 4.006 ( -11.919 -3.107 -2.649) 12.599 5.367 ( 5.159 -0.250 6.132) 8.017 5.645 ( 5.250 0.391 -7.304) 9.004 8.132 ( -2.211 4.188 4.219) 6.343 8.243 ( -3.500 6.246 -0.418) 7.172 9.189 ( -0.787 -3.275 6.216) 7.070 9.440 ( -0.259 0.656 -5.387) 5.433 ======================= Grid point 261 (83/125) ======================= q-point: ( 0.33 0.11 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.071 ( 4.828 6.302 14.784) 16.781 1.214 ( 6.346 -0.705 4.111) 7.594 1.374 ( 2.367 -1.141 -2.104) 3.366 1.507 ( 2.293 1.711 1.989) 3.485 1.647 ( 1.277 -0.135 -3.921) 4.126 1.820 ( -0.147 5.190 -9.323) 10.671 1.955 ( 6.215 1.239 2.313) 6.746 2.206 ( -3.122 -2.630 -0.572) 4.122 2.401 ( 1.837 -3.486 -1.225) 4.126 2.627 ( 0.321 -1.455 -1.709) 2.268 2.828 ( 3.956 2.516 0.743) 4.747 2.932 ( 2.817 4.852 -4.860) 7.423 3.111 ( 1.309 -5.425 2.249) 6.017 3.235 ( 0.867 -1.282 -3.548) 3.871 3.616 ( -10.574 -0.477 3.154) 11.045 3.771 ( -8.056 0.587 -2.797) 8.548 3.959 ( 3.763 0.875 2.991) 4.886 4.014 ( 0.711 -3.433 -0.184) 3.510 5.412 ( 1.376 -0.639 5.816) 6.010 5.677 ( 1.639 0.677 -6.872) 7.097 8.026 ( -1.880 6.170 2.522) 6.926 8.103 ( -2.351 6.992 -0.440) 7.390 9.228 ( -1.283 -3.090 4.012) 5.224 9.424 ( -0.089 1.119 -5.030) 5.154 ======================= Grid point 262 (84/125) ======================= q-point: ( 0.44 0.11 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.043 ( 4.164 4.495 10.615) 12.256 1.260 ( 3.268 1.630 2.852) 4.633 1.403 ( 0.780 -0.179 -0.980) 1.265 1.487 ( 1.275 3.050 -1.870) 3.798 1.655 ( 0.680 0.708 -3.638) 3.768 1.742 ( 0.060 4.438 -10.179) 11.105 1.996 ( 0.290 -0.186 7.253) 7.261 2.170 ( -2.503 -0.722 6.663) 7.154 2.496 ( -1.159 -3.925 -8.080) 9.058 2.645 ( -2.017 -3.657 -5.046) 6.550 2.735 ( -9.964 2.318 0.616) 10.249 2.860 ( -4.175 3.592 -6.716) 8.685 3.263 ( 13.152 -2.523 2.018) 13.543 3.307 ( 9.848 2.352 0.321) 10.130 3.533 ( -6.141 -2.068 3.298) 7.270 3.700 ( -4.013 -0.368 -3.889) 5.600 4.004 ( 5.285 0.779 4.043) 6.700 4.091 ( 5.569 -2.286 -0.310) 6.028 5.414 ( -2.992 -0.855 5.496) 6.316 5.662 ( -2.394 0.575 -6.117) 6.594 7.920 ( -1.116 4.957 1.210) 5.224 7.993 ( -1.129 4.693 -1.771) 5.142 9.253 ( -0.975 -2.109 2.372) 3.320 9.407 ( 0.147 1.063 -4.897) 5.014 ======================= Grid point 263 (85/125) ======================= q-point: (-0.44 0.11 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.013 ( 1.630 4.308 6.821) 8.230 1.254 ( 2.151 2.656 2.293) 4.115 1.392 ( -1.332 1.388 -1.602) 2.503 1.454 ( 0.228 2.131 -2.454) 3.258 1.647 ( 0.175 0.726 -3.050) 3.140 1.698 ( 0.370 1.617 -10.620) 10.749 1.941 ( -6.780 1.776 9.373) 11.703 2.210 ( 3.262 -2.826 6.100) 7.472 2.428 ( -12.160 0.488 -3.356) 12.624 2.604 ( -8.669 -1.707 1.801) 9.017 2.720 ( -6.355 5.373 -9.004) 12.260 2.743 ( 0.910 -5.266 -10.562) 11.838 3.360 ( 8.173 3.399 3.102) 9.380 3.427 ( 9.366 -0.321 -0.394) 9.380 3.562 ( 3.535 -3.144 3.338) 5.790 3.684 ( -1.816 -1.583 -1.933) 3.089 4.043 ( 6.597 2.603 5.723) 9.113 4.209 ( 11.165 -0.150 -2.443) 11.430 5.369 ( -6.987 -0.757 5.393) 8.858 5.610 ( -5.786 -0.055 -5.699) 8.121 7.864 ( -0.221 1.152 0.466) 1.263 7.940 ( -0.285 1.098 -2.733) 2.959 9.275 ( -0.040 -1.673 1.140) 2.025 9.397 ( 0.273 0.586 -4.777) 4.820 ======================= Grid point 264 (86/125) ======================= q-point: (-0.33 0.11 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( -0.380 3.900 7.996) 8.904 1.203 ( -2.403 5.703 5.257) 8.120 1.362 ( -0.749 -0.337 -4.228) 4.307 1.422 ( -0.916 1.715 -3.249) 3.786 1.638 ( -0.213 0.515 -3.929) 3.969 1.705 ( 0.529 -1.881 -9.067) 9.275 1.814 ( -7.849 2.965 8.332) 11.824 2.253 ( -6.978 -0.023 -6.984) 9.873 2.338 ( 0.787 -2.932 8.285) 8.824 2.498 ( -9.334 1.931 0.649) 9.554 2.607 ( -4.209 0.707 -5.519) 6.976 2.826 ( 1.420 -3.378 -10.525) 11.144 3.402 ( 8.068 3.514 3.141) 9.344 3.500 ( 6.358 1.771 -1.202) 6.709 3.637 ( 0.473 -2.334 2.380) 3.367 3.698 ( -3.182 -3.564 0.299) 4.787 4.101 ( 11.777 3.081 6.797) 13.942 4.331 ( 12.930 2.661 -4.228) 13.861 5.285 ( -9.142 -0.627 5.762) 10.825 5.539 ( -7.378 -0.790 -6.011) 9.549 7.883 ( 0.435 -3.447 0.504) 3.511 7.955 ( 0.259 -3.124 -2.475) 3.994 9.302 ( 0.790 -1.028 0.196) 1.312 9.396 ( 0.191 -0.140 -4.374) 4.381 ======================= Grid point 265 (87/125) ======================= q-point: (-0.22 0.11 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.912 ( -0.686 -0.067 13.216) 13.233 1.031 ( -5.901 9.377 8.308) 13.849 1.329 ( -1.445 4.207 -5.827) 7.331 1.420 ( -0.208 -2.510 -2.891) 3.834 1.627 ( -0.240 0.616 -3.879) 3.935 1.704 ( -4.689 1.202 6.080) 7.771 1.761 ( 0.391 -4.311 -8.578) 9.608 2.133 ( -5.667 4.514 -11.620) 13.694 2.386 ( -3.279 0.197 3.419) 4.742 2.448 ( 3.615 -3.779 7.511) 9.152 2.567 ( -4.841 -1.723 -2.404) 5.673 2.878 ( 1.111 -1.747 -8.233) 8.490 3.401 ( 4.949 7.621 2.495) 9.423 3.522 ( 5.189 3.969 -3.045) 7.207 3.665 ( -3.504 -4.751 3.268) 6.747 3.722 ( -2.629 -4.592 1.176) 5.420 4.196 ( 10.400 2.420 5.487) 12.005 4.410 ( 9.100 3.866 -4.441) 10.839 5.197 ( -7.104 -0.725 6.444) 9.618 5.476 ( -5.599 -1.004 -6.598) 8.712 7.970 ( 0.555 -6.801 1.377) 6.962 8.039 ( 0.469 -7.174 -1.262) 7.299 9.312 ( 0.775 1.364 0.142) 1.575 9.407 ( 0.062 -1.268 -4.001) 4.198 ======================= Grid point 266 (88/125) ======================= q-point: (-0.11 0.11 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.837 ( 0.000 9.544 10.666) 14.313 0.952 ( -0.000 -5.619 17.639) 18.512 1.241 ( 0.000 5.163 -8.422) 9.878 1.446 ( -0.000 -0.010 3.392) 3.392 1.614 ( 0.000 0.525 -4.470) 4.501 1.680 ( -0.000 -1.415 2.180) 2.599 1.834 ( -0.000 -4.709 -8.816) 9.995 2.011 ( 0.000 6.915 -11.632) 13.533 2.369 ( -0.000 -0.526 3.615) 3.653 2.538 ( -0.000 -0.951 -4.184) 4.291 2.570 ( -0.000 -5.953 9.983) 11.623 2.904 ( -0.000 -0.767 -5.528) 5.581 3.292 ( 0.000 9.279 2.807) 9.694 3.496 ( 0.000 3.173 -6.797) 7.501 3.714 ( -0.000 -3.916 4.076) 5.652 3.776 ( -0.000 -4.054 1.260) 4.245 4.227 ( 0.000 1.890 4.377) 4.768 4.409 ( 0.000 3.230 -4.108) 5.226 5.165 ( -0.000 -0.643 6.833) 6.863 5.455 ( -0.000 -0.698 -6.805) 6.840 8.084 ( -0.000 -7.192 3.041) 7.808 8.174 ( -0.000 -9.666 -0.468) 9.677 9.274 ( 0.000 3.990 2.150) 4.533 9.430 ( -0.000 -1.398 -4.451) 4.666 ======================= Grid point 269 (89/125) ======================= q-point: ( 0.22 0.22 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.184 ( 8.163 0.000 6.263) 10.289 1.246 ( 3.941 0.000 10.361) 11.085 1.361 ( 3.903 0.000 -0.476) 3.932 1.479 ( 4.261 0.000 10.961) 11.761 1.651 ( 1.502 0.000 -4.779) 5.010 1.921 ( 0.062 0.000 -8.762) 8.762 2.028 ( 2.690 0.000 -2.943) 3.987 2.090 ( 7.151 0.000 -7.747) 10.543 2.358 ( -6.886 -0.000 8.166) 10.682 2.606 ( -1.544 -0.000 -0.998) 1.838 2.897 ( 9.718 0.000 2.843) 10.125 2.945 ( -5.377 -0.000 1.087) 5.485 3.105 ( 19.609 0.000 -5.181) 20.282 3.162 ( -8.064 -0.000 -5.552) 9.791 3.606 ( -10.685 -0.000 2.121) 10.893 3.768 ( -13.974 -0.000 -4.154) 14.579 3.953 ( 3.791 0.000 3.076) 4.882 3.988 ( 3.983 0.000 1.156) 4.147 5.400 ( 1.029 0.000 6.227) 6.311 5.688 ( 1.567 0.000 -7.835) 7.990 8.138 ( -2.366 -0.000 4.447) 5.037 8.246 ( -4.301 -0.000 -0.026) 4.301 9.157 ( -0.331 -0.000 7.748) 7.755 9.442 ( -0.203 -0.000 -5.701) 5.704 ======================= Grid point 270 (90/125) ======================= q-point: ( 0.33 0.22 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.224 ( 5.213 5.410 12.280) 14.396 1.287 ( 6.048 0.466 4.608) 7.617 1.396 ( 2.683 0.115 -0.083) 2.686 1.536 ( 1.998 -0.948 6.207) 6.589 1.666 ( 1.669 0.310 -4.133) 4.468 1.891 ( 0.110 3.702 -8.856) 9.599 2.013 ( -1.981 1.011 4.082) 4.649 2.155 ( 0.566 0.040 -1.667) 1.761 2.341 ( -0.516 -4.569 -2.218) 5.106 2.559 ( -6.717 -1.596 -2.922) 7.496 2.845 ( -7.978 3.453 1.383) 8.803 2.924 ( -7.509 -0.318 -2.054) 7.792 3.199 ( 16.482 0.510 1.473) 16.556 3.324 ( 10.752 -1.848 -3.876) 11.577 3.505 ( -6.311 -0.019 0.963) 6.384 3.677 ( -0.870 -0.845 -5.257) 5.395 4.012 ( 5.432 -0.944 2.901) 6.230 4.035 ( 4.819 0.021 1.441) 5.030 5.390 ( -3.511 -0.526 6.279) 7.213 5.678 ( -2.799 0.332 -7.747) 8.244 8.082 ( -1.945 3.828 3.500) 5.539 8.162 ( -3.315 4.558 0.477) 5.656 9.173 ( -0.553 -2.344 6.795) 7.209 9.436 ( -0.068 0.582 -5.587) 5.617 ======================= Grid point 271 (91/125) ======================= q-point: ( 0.44 0.22 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.186 ( 4.906 6.766 12.211) 14.797 1.336 ( 4.875 1.740 2.847) 5.908 1.418 ( 1.543 0.305 0.187) 1.584 1.535 ( -0.008 2.079 1.754) 2.720 1.677 ( 1.223 0.703 -3.635) 3.899 1.822 ( 0.403 5.334 -10.057) 11.391 1.955 ( -7.025 -0.262 9.739) 12.011 2.156 ( 1.745 -0.019 2.033) 2.679 2.392 ( -6.297 -3.338 -4.869) 8.632 2.555 ( -1.377 -5.765 -7.782) 9.782 2.658 ( -10.617 4.636 3.511) 12.106 2.845 ( -5.241 2.002 -6.073) 8.268 3.308 ( -3.402 -3.825 1.748) 5.410 3.411 ( 1.940 -1.322 -2.192) 3.212 3.532 ( 12.449 0.208 3.655) 12.976 3.733 ( 10.268 3.914 -4.894) 12.029 4.088 ( 6.967 0.566 3.209) 7.691 4.144 ( 10.805 -3.465 -0.167) 11.349 5.338 ( -7.669 -1.058 6.258) 9.955 5.617 ( -6.728 0.353 -7.104) 9.790 7.989 ( -1.306 5.566 2.231) 6.137 8.055 ( -1.727 5.272 -0.371) 5.560 9.206 ( -0.646 -2.685 5.015) 5.725 9.424 ( 0.107 0.938 -5.379) 5.461 ======================= Grid point 272 (92/125) ======================= q-point: ( 0.56 0.22 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.129 ( 3.092 6.931 8.790) 11.613 1.342 ( 3.717 3.888 2.366) 5.876 1.415 ( 0.363 1.891 0.175) 1.934 1.488 ( -1.049 2.736 -0.364) 2.953 1.669 ( 0.524 1.531 -3.535) 3.887 1.751 ( 0.611 4.477 -11.333) 12.201 1.872 ( -7.549 0.076 10.534) 12.960 2.195 ( 0.633 -2.043 2.115) 3.008 2.306 ( -8.892 0.129 1.203) 8.974 2.512 ( -6.569 1.540 2.897) 7.343 2.665 ( 1.287 -6.793 -11.572) 13.480 2.735 ( -4.485 4.684 -9.578) 11.567 3.334 ( -4.303 -6.739 3.872) 8.884 3.448 ( 0.370 -2.846 -1.113) 3.078 3.656 ( 8.073 1.932 2.285) 8.609 3.757 ( 8.660 6.397 -2.149) 10.978 4.173 ( 10.493 1.185 5.518) 11.914 4.343 ( 14.720 -1.939 -3.260) 15.201 5.252 ( -10.183 -1.394 6.240) 12.024 5.525 ( -8.744 -0.184 -6.489) 10.891 7.901 ( -0.563 4.124 1.116) 4.309 7.972 ( -0.646 3.650 -1.880) 4.157 9.240 ( -0.280 -2.548 3.146) 4.058 9.412 ( 0.229 0.902 -5.213) 5.295 ======================= Grid point 273 (93/125) ======================= q-point: (-0.33 0.22 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.045 ( 0.982 7.050 6.329) 9.525 1.288 ( -0.117 6.871 4.800) 8.382 1.380 ( 1.270 2.263 -3.291) 4.191 1.442 ( -1.193 2.024 -1.696) 2.898 1.651 ( 0.184 1.230 -3.781) 3.980 1.708 ( 0.381 1.674 -10.697) 10.834 1.779 ( -5.289 2.251 10.067) 11.592 2.162 ( -5.773 -0.560 -3.584) 6.818 2.311 ( 2.131 -3.691 8.918) 9.884 2.434 ( -4.599 0.906 1.693) 4.984 2.619 ( -2.410 4.764 -10.104) 11.427 2.772 ( 0.794 -5.379 -12.089) 13.256 3.417 ( -0.893 -7.676 4.243) 8.816 3.514 ( 2.567 -3.562 0.187) 4.395 3.646 ( -0.940 3.285 2.417) 4.185 3.737 ( 4.140 6.634 -1.864) 8.039 4.275 ( 10.305 2.222 6.509) 12.389 4.497 ( 10.230 1.224 -4.289) 11.159 5.163 ( -8.346 -1.530 6.462) 10.665 5.442 ( -6.631 -1.099 -6.487) 9.341 7.861 ( -0.039 0.405 0.427) 0.590 7.936 ( -0.101 0.453 -2.706) 2.745 9.277 ( 0.105 -2.488 1.364) 2.839 9.403 ( 0.193 0.587 -4.923) 4.962 ======================= Grid point 274 (94/125) ======================= q-point: (-0.22 0.22 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( 0.000 5.190 8.113) 9.631 1.150 ( 0.000 9.748 7.203) 12.120 1.386 ( -0.000 -1.254 -5.115) 5.266 1.388 ( 0.000 3.755 -3.997) 5.485 1.636 ( 0.000 0.793 -4.364) 4.435 1.706 ( 0.000 2.665 9.188) 9.566 1.713 ( -0.000 -1.941 -9.100) 9.305 2.134 ( 0.000 0.349 -7.115) 7.124 2.382 ( 0.000 1.625 1.994) 2.573 2.399 ( -0.000 -5.136 10.255) 11.470 2.547 ( 0.000 2.511 -8.425) 8.791 2.844 ( -0.000 -3.533 -10.775) 11.340 3.535 ( -0.000 -7.636 4.016) 8.627 3.545 ( 0.000 6.566 3.019) 7.227 3.621 ( -0.000 -5.850 0.373) 5.862 3.651 ( 0.000 7.060 -1.871) 7.304 4.302 ( 0.000 2.744 5.923) 6.528 4.521 ( 0.000 3.338 -4.336) 5.472 5.134 ( -0.000 -1.398 6.714) 6.858 5.422 ( -0.000 -1.409 -6.731) 6.877 7.889 ( -0.000 -3.898 0.496) 3.929 7.958 ( -0.000 -3.518 -2.370) 4.242 9.312 ( -0.000 -1.630 0.004) 1.630 9.398 ( 0.000 0.030 -4.343) 4.343 ======================= Grid point 279 (95/125) ======================= q-point: ( 0.33 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.337 ( 5.814 0.000 6.577) 8.779 1.345 ( 4.425 0.000 7.171) 8.426 1.429 ( 2.117 0.000 2.844) 3.546 1.542 ( 1.069 0.000 6.072) 6.165 1.688 ( 1.574 0.000 -3.424) 3.769 1.922 ( 0.186 0.000 -8.341) 8.343 1.949 ( -7.884 -0.000 10.767) 13.344 2.197 ( 1.953 0.000 -6.498) 6.785 2.294 ( 0.710 0.000 -3.481) 3.553 2.453 ( -8.092 -0.000 -3.771) 8.928 2.785 ( -10.222 -0.000 2.522) 10.529 2.827 ( -4.528 -0.000 -0.077) 4.529 3.283 ( -8.306 -0.000 -1.822) 8.503 3.344 ( 0.251 0.000 -5.294) 5.300 3.539 ( 15.512 0.000 4.832) 16.247 3.821 ( 20.411 0.000 -8.327) 22.044 4.067 ( 6.488 0.000 3.333) 7.294 4.095 ( 5.946 0.000 1.851) 6.227 5.319 ( -7.983 -0.000 6.727) 10.439 5.624 ( -7.131 -0.000 -8.049) 10.754 8.092 ( -1.497 -0.000 3.645) 3.940 8.160 ( -3.067 -0.000 1.249) 3.312 9.151 ( -0.174 -0.000 7.861) 7.863 9.440 ( 0.002 0.000 -5.821) 5.821 ======================= Grid point 280 (96/125) ======================= q-point: ( 0.44 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.337 ( 4.251 5.591 10.944) 13.004 1.406 ( 4.166 0.200 2.983) 5.128 1.445 ( 1.811 0.542 2.052) 2.789 1.547 ( -0.970 0.212 4.077) 4.197 1.701 ( 1.260 0.450 -2.998) 3.283 1.860 ( -7.468 -0.118 12.434) 14.505 1.898 ( 0.624 3.497 -9.033) 9.706 2.185 ( -0.613 0.933 -3.349) 3.530 2.292 ( -4.198 0.300 -2.650) 4.974 2.447 ( -0.619 -6.554 -8.393) 10.666 2.637 ( -6.842 5.082 4.541) 9.657 2.803 ( -3.528 -1.077 -2.809) 4.636 3.188 ( -7.683 -1.571 0.745) 7.877 3.336 ( -3.939 -3.279 -5.906) 7.820 3.725 ( 14.531 1.518 4.750) 15.363 3.962 ( 10.836 6.052 -5.185) 13.451 4.174 ( 9.135 -0.888 3.088) 9.683 4.239 ( 16.377 -3.774 -1.480) 16.871 5.215 ( -10.940 -0.790 7.113) 13.073 5.523 ( -9.898 0.022 -7.660) 12.516 8.049 ( -0.963 3.728 3.027) 4.898 8.103 ( -1.763 3.375 1.102) 3.964 9.165 ( -0.210 -1.852 7.169) 7.407 9.436 ( 0.070 0.507 -5.755) 5.778 ======================= Grid point 281 (97/125) ======================= q-point: ( 0.56 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.274 ( 2.308 7.451 10.802) 13.324 1.437 ( 3.197 1.106 1.479) 3.693 1.444 ( 1.243 2.265 1.554) 3.015 1.510 ( -2.009 2.249 2.248) 3.761 1.699 ( 0.653 1.343 -3.496) 3.801 1.790 ( -5.059 -0.402 12.518) 13.508 1.837 ( 0.686 5.327 -10.944) 12.191 2.161 ( -3.479 -0.251 -2.463) 4.270 2.247 ( -1.149 -0.030 2.661) 2.898 2.502 ( -3.291 4.309 4.367) 6.962 2.566 ( 0.712 -7.611 -11.217) 13.574 2.757 ( -2.122 2.866 -7.657) 8.447 3.183 ( -3.534 -6.237 3.998) 8.208 3.365 ( -1.885 -4.880 -4.396) 6.833 3.789 ( 4.919 4.280 3.934) 7.615 3.945 ( 4.697 6.859 -2.948) 8.821 4.305 ( 10.605 -0.210 4.669) 11.589 4.471 ( 12.775 -2.681 -4.389) 13.771 5.111 ( -9.512 -1.662 7.367) 12.146 5.417 ( -8.256 -0.505 -7.059) 10.874 7.969 ( -0.431 5.254 2.105) 5.677 8.028 ( -0.581 4.399 -0.322) 4.449 9.197 ( -0.152 -2.576 5.503) 6.078 9.427 ( 0.090 0.815 -5.558) 5.618 ======================= Grid point 282 (98/125) ======================= q-point: (-0.33 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.168 ( 0.000 7.946 8.228) 11.438 1.390 ( 0.000 5.840 3.088) 6.606 1.441 ( 0.000 3.644 -0.097) 3.645 1.451 ( 0.000 0.699 -0.072) 0.702 1.677 ( 0.000 1.865 -4.130) 4.531 1.761 ( 0.000 4.731 -12.137) 13.026 1.765 ( 0.000 0.085 11.977) 11.978 2.129 ( 0.000 0.583 -2.170) 2.247 2.270 ( -0.000 -2.905 7.039) 7.615 2.433 ( 0.000 2.336 2.701) 3.571 2.681 ( 0.000 4.972 -10.209) 11.355 2.683 ( -0.000 -6.918 -12.328) 14.137 3.280 ( -0.000 -8.466 4.827) 9.745 3.438 ( -0.000 -5.867 -2.503) 6.379 3.733 ( 0.000 5.917 3.907) 7.090 3.867 ( 0.000 6.956 -2.512) 7.396 4.368 ( 0.000 1.164 5.673) 5.791 4.570 ( -0.000 -0.391 -4.542) 4.559 5.080 ( -0.000 -2.088 7.196) 7.492 5.379 ( -0.000 -1.220 -6.805) 6.914 7.894 ( 0.000 3.824 1.079) 3.974 7.965 ( 0.000 3.297 -1.898) 3.804 9.237 ( -0.000 -2.733 3.396) 4.360 9.415 ( 0.000 0.818 -5.315) 5.377 ======================= Grid point 289 (99/125) ======================= q-point: ( 0.44 0.44 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.428 ( 2.368 0.000 3.903) 4.565 1.451 ( 4.058 0.000 7.866) 8.851 1.457 ( 0.334 0.000 5.813) 5.822 1.528 ( -2.079 -0.000 3.373) 3.962 1.717 ( 0.854 0.000 -2.500) 2.642 1.795 ( -4.074 -0.000 12.792) 13.425 1.934 ( 0.719 0.000 -8.571) 8.601 2.146 ( -4.154 -0.000 -2.508) 4.852 2.321 ( 0.931 0.000 -6.001) 6.073 2.364 ( -0.250 -0.000 -6.936) 6.941 2.628 ( -3.471 -0.000 5.075) 6.148 2.752 ( -1.818 -0.000 -0.399) 1.861 3.105 ( -4.692 -0.000 0.266) 4.700 3.271 ( -2.305 -0.000 -7.656) 7.996 3.860 ( 6.487 0.000 4.925) 8.145 4.082 ( 2.583 0.000 -3.760) 4.562 4.292 ( 11.487 0.000 2.947) 11.859 4.400 ( 15.004 0.000 -4.536) 15.674 5.082 ( -10.133 -0.000 8.036) 12.933 5.410 ( -8.908 -0.000 -7.542) 11.671 8.071 ( -0.440 -0.000 3.209) 3.239 8.113 ( -1.032 -0.000 1.928) 2.187 9.149 ( -0.043 -0.000 7.957) 7.957 9.441 ( 0.043 0.000 -5.918) 5.918 ======================= Grid point 290 (100/125) ======================= q-point: (-0.44 -0.56 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.393 ( 0.000 6.071 11.103) 12.654 1.445 ( -0.000 -0.236 1.462) 1.481 1.500 ( 0.000 0.967 -1.125) 1.483 1.505 ( -0.000 -0.399 7.935) 7.945 1.718 ( 0.000 0.569 -3.255) 3.305 1.763 ( 0.000 0.714 13.534) 13.553 1.912 ( 0.000 3.426 -9.561) 10.156 2.127 ( -0.000 -0.825 -2.146) 2.299 2.269 ( 0.000 3.293 -2.117) 3.915 2.453 ( -0.000 -7.480 -9.767) 12.302 2.558 ( 0.000 5.060 5.344) 7.359 2.761 ( -0.000 -0.938 -3.243) 3.376 3.092 ( -0.000 -2.478 2.014) 3.193 3.287 ( -0.000 -3.499 -6.728) 7.583 3.874 ( 0.000 2.775 4.537) 5.318 4.058 ( 0.000 4.576 -3.044) 5.496 4.372 ( -0.000 -0.337 3.170) 3.188 4.515 ( -0.000 -2.322 -5.370) 5.850 5.024 ( -0.000 -1.181 8.396) 8.478 5.355 ( -0.000 -0.376 -7.229) 7.239 8.038 ( 0.000 3.754 2.896) 4.741 8.083 ( 0.000 2.963 1.296) 3.234 9.163 ( -0.000 -1.727 7.295) 7.497 9.437 ( 0.000 0.474 -5.821) 5.840 ======================= Grid point 332 (101/125) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.918 ( 0.000 0.000 -12.050) 12.050 0.918 ( 0.000 0.000 12.050) 12.050 1.417 ( 0.000 0.000 -10.886) 10.886 1.417 ( 0.000 0.000 10.886) 10.886 1.683 ( 0.000 0.000 -13.209) 13.209 1.683 ( 0.000 0.000 13.209) 13.209 1.732 ( 0.000 0.000 -1.248) 1.248 1.732 ( 0.000 0.000 1.248) 1.248 2.468 ( 0.000 0.000 -4.776) 4.776 2.468 ( 0.000 0.000 4.776) 4.776 2.844 ( 0.000 0.000 -5.325) 5.325 2.844 ( 0.000 0.000 5.325) 5.325 3.228 ( 0.000 0.000 -8.833) 8.833 3.228 ( 0.000 0.000 8.833) 8.833 3.837 ( 0.000 0.000 -1.690) 1.690 3.837 ( 0.000 0.000 1.690) 1.690 4.278 ( 0.000 0.000 -4.046) 4.046 4.278 ( 0.000 0.000 4.046) 4.046 5.320 ( 0.000 0.000 -7.368) 7.368 5.320 ( 0.000 0.000 7.368) 7.368 8.315 ( 0.000 0.000 -4.173) 4.173 8.315 ( 0.000 0.000 4.173) 4.173 9.321 ( 0.000 0.000 -7.165) 7.165 9.321 ( 0.000 0.000 7.165) 7.165 ======================= Grid point 334 (102/125) ======================= q-point: ( 0.11 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.002 ( 7.645 -4.036 -10.471) 13.579 1.002 ( 7.645 -4.036 10.471) 13.579 1.382 ( 0.813 4.652 -12.566) 13.424 1.382 ( 0.813 4.652 12.566) 13.424 1.685 ( 0.272 0.410 -10.723) 10.734 1.685 ( 0.272 0.410 10.723) 10.734 1.772 ( 3.987 -2.327 -4.890) 6.725 1.772 ( 3.987 -2.327 4.890) 6.725 2.480 ( 2.902 0.616 -4.330) 5.249 2.480 ( 2.902 0.616 4.330) 5.249 2.811 ( -1.318 2.898 -6.246) 7.011 2.811 ( -1.318 2.898 6.246) 7.011 3.254 ( -3.096 -5.084 -7.413) 9.507 3.254 ( -3.096 -5.084 7.413) 9.507 3.831 ( 1.744 2.047 -1.662) 3.161 3.831 ( 1.744 2.047 1.662) 3.161 4.229 ( -9.822 -1.418 -4.289) 10.811 4.229 ( -9.822 -1.418 4.289) 10.811 5.353 ( 5.633 0.258 -7.247) 9.182 5.353 ( 5.633 0.258 7.247) 9.182 8.257 ( -1.262 6.206 -3.469) 7.221 8.257 ( -1.262 6.206 3.469) 7.221 9.328 ( -0.238 -0.836 -6.203) 6.264 9.328 ( -0.238 -0.836 6.203) 6.264 ======================= Grid point 336 (103/125) ======================= q-point: ( 0.22 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.163 ( 7.220 -4.439 -7.271) 11.167 1.163 ( 7.220 -4.439 7.271) 11.167 1.313 ( 2.059 6.016 -14.221) 15.578 1.313 ( 2.059 6.016 14.221) 15.578 1.668 ( -0.015 2.092 -6.622) 6.944 1.668 ( -0.015 2.092 6.622) 6.944 1.890 ( 7.461 -4.344 -9.037) 12.498 1.890 ( 7.461 -4.344 9.037) 12.498 2.512 ( 4.709 1.222 -1.974) 5.250 2.512 ( 4.709 1.222 1.974) 5.250 2.748 ( -0.094 3.619 -6.721) 7.634 2.748 ( -0.094 3.619 6.721) 7.634 3.290 ( -6.583 -6.343 -4.621) 10.243 3.290 ( -6.583 -6.343 4.621) 10.243 3.813 ( 2.087 3.544 -1.505) 4.380 3.813 ( 2.087 3.544 1.505) 4.380 4.123 ( -13.219 -3.039 -4.859) 14.408 4.123 ( -13.219 -3.039 4.859) 14.408 5.426 ( 7.320 0.290 -6.874) 10.046 5.426 ( 7.320 0.290 6.874) 10.046 8.121 ( -1.667 8.575 -2.361) 9.049 8.121 ( -1.667 8.575 2.361) 9.049 9.334 ( -0.551 -0.400 -4.408) 4.460 9.334 ( -0.551 -0.400 4.408) 4.460 ======================= Grid point 338 (104/125) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.223 ( 1.512 4.115 -9.405) 10.377 1.223 ( 1.512 4.115 9.405) 10.377 1.308 ( 4.234 -1.643 -2.489) 5.178 1.308 ( 4.234 -1.643 2.489) 5.178 1.630 ( -0.201 2.322 -3.203) 3.962 1.630 ( -0.201 2.322 3.203) 3.962 2.053 ( 7.566 -4.899 -11.358) 14.500 2.053 ( 7.566 -4.899 11.358) 14.500 2.533 ( 1.599 1.343 -6.190) 6.533 2.533 ( 1.599 1.343 6.190) 6.533 2.722 ( 5.803 3.611 -3.407) 7.637 2.722 ( 5.803 3.611 3.407) 7.637 3.290 ( -8.292 -5.072 -2.558) 10.051 3.290 ( -8.292 -5.072 2.558) 10.051 3.754 ( -2.493 3.954 -2.253) 5.189 3.754 ( -2.493 3.954 2.253) 5.189 4.057 ( -7.042 -3.847 -4.658) 9.278 4.057 ( -7.042 -3.847 4.658) 9.278 5.498 ( 5.579 0.186 -6.333) 8.442 5.498 ( 5.579 0.186 6.333) 8.442 7.982 ( -1.262 6.885 -1.953) 7.268 7.982 ( -1.262 6.885 1.953) 7.268 9.328 ( -0.615 0.258 -3.164) 3.233 9.328 ( -0.615 0.258 3.164) 3.233 ======================= Grid point 340 (105/125) ======================= q-point: ( 0.44 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.179 ( 0.615 2.286 -9.929) 10.207 1.179 ( 0.615 2.286 9.929) 10.207 1.362 ( 1.208 -0.904 -1.392) 2.053 1.362 ( 1.208 -0.904 1.392) 2.053 1.603 ( -0.054 0.856 -0.896) 1.240 1.603 ( -0.054 0.856 0.896) 1.240 2.178 ( 3.265 -2.428 -9.849) 10.656 2.178 ( 3.265 -2.428 9.849) 10.656 2.514 ( -0.791 0.735 -8.935) 9.000 2.514 ( -0.791 0.735 8.935) 9.000 2.753 ( 5.196 1.896 -1.218) 5.664 2.753 ( 5.197 1.896 1.218) 5.664 3.269 ( -4.498 -2.308 -1.170) 5.189 3.269 ( -4.498 -2.308 1.170) 5.189 3.670 ( -2.495 1.810 -3.268) 4.492 3.670 ( -2.495 1.810 3.268) 4.492 4.058 ( -1.444 -1.654 -3.468) 4.105 4.058 ( -1.444 -1.654 3.468) 4.105 5.541 ( 2.042 0.060 -5.902) 6.246 5.541 ( 2.042 0.060 5.902) 6.246 7.898 ( -0.455 2.588 -2.029) 3.320 7.898 ( -0.455 2.588 2.029) 3.320 9.318 ( -0.269 0.223 -2.757) 2.779 9.318 ( -0.269 0.223 2.757) 2.779 ======================= Grid point 352 (106/125) ======================= q-point: ( 0.11 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.085 ( 10.629 0.000 -8.246) 13.453 1.085 ( 10.629 0.000 8.246) 13.453 1.434 ( 1.725 0.000 -10.477) 10.618 1.434 ( 1.725 0.000 10.477) 10.618 1.696 ( 0.962 0.000 -12.481) 12.518 1.696 ( 0.962 0.000 12.481) 12.518 1.817 ( 7.146 0.000 -0.375) 7.156 1.817 ( 7.146 0.000 0.375) 7.156 2.533 ( 5.060 0.000 -2.990) 5.877 2.533 ( 5.060 0.000 2.990) 5.877 2.817 ( -0.984 -0.000 -3.839) 3.963 2.817 ( -0.984 -0.000 3.839) 3.963 3.166 ( -5.245 -0.000 -8.178) 9.715 3.166 ( -5.245 -0.000 8.178) 9.715 3.869 ( 1.777 0.000 -2.191) 2.821 3.869 ( 1.777 0.000 2.191) 2.821 4.075 ( -14.032 -0.000 -3.792) 14.536 4.075 ( -14.032 -0.000 3.792) 14.536 5.430 ( 6.967 0.000 -7.124) 9.965 5.430 ( 6.967 0.000 7.124) 9.965 8.284 ( -2.524 -0.000 -3.807) 4.568 8.284 ( -2.524 -0.000 3.807) 4.568 9.318 ( -0.293 -0.000 -7.172) 7.178 9.318 ( -0.293 -0.000 7.172) 7.178 ======================= Grid point 354 (107/125) ======================= q-point: ( 0.22 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.206 ( 7.603 -1.501 -5.389) 9.439 1.206 ( 7.603 -1.501 5.389) 9.439 1.426 ( 3.032 4.258 -11.370) 12.514 1.426 ( 3.032 4.258 11.370) 12.514 1.698 ( 0.709 1.306 -9.606) 9.720 1.698 ( 0.709 1.306 9.606) 9.720 1.927 ( 8.208 -2.508 -4.694) 9.783 1.927 ( 8.208 -2.508 4.694) 9.783 2.568 ( 0.630 0.715 -2.876) 3.030 2.568 ( 0.630 0.715 2.876) 3.030 2.822 ( 6.671 2.551 -2.135) 7.455 2.822 ( 6.671 2.551 2.135) 7.455 3.132 ( -6.434 -4.232 -5.913) 9.709 3.132 ( -6.434 -4.232 5.913) 9.709 3.830 ( -9.270 0.841 -4.026) 10.141 3.830 ( -9.270 0.841 4.026) 10.141 3.972 ( -2.738 -1.086 -1.103) 3.145 3.972 ( -2.738 -1.086 1.103) 3.145 5.500 ( 5.045 -0.002 -6.981) 8.613 5.500 ( 5.045 -0.002 6.981) 8.613 8.207 ( -2.828 5.512 -2.974) 6.872 8.207 ( -2.828 5.512 2.974) 6.872 9.319 ( -0.435 -0.591 -6.394) 6.436 9.319 ( -0.435 -0.591 6.394) 6.436 ======================= Grid point 356 (108/125) ======================= q-point: ( 0.33 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.285 ( 3.766 0.371 -1.456) 4.054 1.285 ( 3.766 0.370 1.456) 4.054 1.391 ( 4.130 4.924 -10.266) 12.112 1.391 ( 4.130 4.924 10.266) 12.112 1.668 ( -0.031 2.853 -5.437) 6.140 1.668 ( -0.031 2.853 5.437) 6.140 2.062 ( 6.051 -3.939 -7.954) 10.742 2.062 ( 6.051 -3.939 7.954) 10.742 2.531 ( -4.338 0.236 -7.793) 8.922 2.531 ( -4.338 0.236 7.793) 8.922 2.853 ( 4.128 4.064 -2.284) 6.227 2.853 ( 4.128 4.064 2.284) 6.227 3.166 ( 2.278 -4.330 -3.139) 5.813 3.166 ( 2.278 -4.330 3.139) 5.813 3.697 ( -11.136 -0.372 -4.247) 11.925 3.697 ( -11.136 -0.372 4.247) 11.925 4.002 ( 3.327 -1.108 -1.217) 3.712 4.002 ( 3.327 -1.108 1.217) 3.712 5.539 ( 1.468 -0.126 -6.675) 6.835 5.539 ( 1.468 -0.126 6.675) 6.835 8.075 ( -2.179 7.378 -2.129) 7.982 8.075 ( -2.179 7.378 2.129) 7.982 9.321 ( -0.516 -0.242 -5.002) 5.034 9.321 ( -0.516 -0.242 5.002) 5.034 ======================= Grid point 358 (109/125) ======================= q-point: ( 0.44 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.265 ( 2.197 5.798 -7.372) 9.633 1.265 ( 2.197 5.798 7.372) 9.633 1.388 ( 2.849 1.443 -2.650) 4.150 1.388 ( 2.849 1.443 2.650) 4.150 1.625 ( -0.254 2.244 -2.081) 3.071 1.625 ( -0.254 2.244 2.081) 3.071 2.163 ( 1.352 -2.876 -7.893) 8.509 2.163 ( 1.352 -2.876 7.893) 8.509 2.489 ( -3.595 -1.222 -7.927) 8.789 2.489 ( -3.595 -1.222 7.927) 8.789 2.773 ( -7.170 3.016 -2.577) 8.194 2.773 ( -7.170 3.015 2.577) 8.194 3.297 ( 11.647 -0.608 -1.176) 11.722 3.297 ( 11.647 -0.608 1.176) 11.722 3.615 ( -5.343 -1.684 -4.390) 7.117 3.615 ( -5.343 -1.684 4.390) 7.117 4.067 ( 5.352 -0.762 -2.124) 5.809 4.067 ( 5.352 -0.762 2.124) 5.809 5.536 ( -2.667 -0.267 -6.302) 6.849 5.536 ( -2.666 -0.267 6.302) 6.849 7.953 ( -1.183 5.606 -1.970) 6.058 7.953 ( -1.183 5.606 1.970) 6.058 9.317 ( -0.279 0.059 -3.876) 3.886 9.317 ( -0.279 0.059 3.876) 3.886 ======================= Grid point 360 (110/125) ======================= q-point: (-0.44 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.199 ( 1.172 4.462 -9.411) 10.481 1.199 ( 1.172 4.462 9.411) 10.481 1.384 ( 0.595 2.212 -2.735) 3.567 1.384 ( 0.595 2.212 2.735) 3.567 1.601 ( -0.136 0.616 -0.351) 0.722 1.601 ( -0.136 0.616 0.351) 0.722 2.156 ( -5.261 0.964 -10.338) 11.640 2.156 ( -5.261 0.964 10.338) 11.640 2.494 ( -0.729 -1.925 -10.187) 10.393 2.494 ( -0.729 -1.925 10.187) 10.393 2.645 ( -8.717 0.108 -2.475) 9.062 2.645 ( -8.717 0.108 2.475) 9.062 3.407 ( 9.246 1.959 -1.636) 9.592 3.407 ( 9.246 1.959 1.636) 9.592 3.630 ( 0.530 -3.159 -3.235) 4.553 3.630 ( 0.530 -3.159 3.235) 4.553 4.143 ( 8.632 1.186 -4.106) 9.632 4.143 ( 8.632 1.186 4.106) 9.632 5.488 ( -6.360 -0.436 -6.173) 8.874 5.488 ( -6.360 -0.436 6.173) 8.874 7.890 ( -0.261 1.385 -2.032) 2.473 7.890 ( -0.261 1.385 2.032) 2.473 9.317 ( 0.151 -0.217 -3.013) 3.025 9.317 ( 0.151 -0.217 3.013) 3.025 ======================= Grid point 362 (111/125) ======================= q-point: (-0.33 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.173 ( 0.211 -0.214 -11.886) 11.890 1.173 ( 0.211 -0.214 11.886) 11.890 1.325 ( -2.209 4.594 -4.904) 7.073 1.325 ( -2.209 4.594 4.904) 7.073 1.605 ( 0.162 -1.174 -1.820) 2.172 1.605 ( 0.162 -1.174 1.820) 2.172 2.034 ( -7.754 4.133 -12.237) 15.065 2.034 ( -7.754 4.133 12.237) 15.065 2.482 ( -3.649 -0.138 -3.482) 5.046 2.482 ( -3.649 -0.138 3.482) 5.046 2.624 ( -1.569 -4.325 -7.680) 8.953 2.624 ( -1.569 -4.325 7.680) 8.953 3.461 ( 7.981 3.727 -2.526) 9.163 3.461 ( 7.981 3.727 2.526) 9.163 3.682 ( -1.887 -3.932 -1.746) 4.698 3.682 ( -1.887 -3.932 1.746) 4.698 4.229 ( 12.097 3.120 -5.774) 13.762 4.229 ( 12.097 3.120 5.774) 13.762 5.411 ( -8.226 -0.674 -6.511) 10.513 5.411 ( -8.226 -0.674 6.511) 10.513 7.909 ( 0.387 -3.703 -1.940) 4.198 7.909 ( 0.387 -3.703 1.940) 4.198 9.327 ( 0.433 -0.599 -2.330) 2.445 9.327 ( 0.433 -0.599 2.330) 2.445 ======================= Grid point 364 (112/125) ======================= q-point: (-0.22 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.185 ( -2.233 4.755 -8.551) 10.036 1.185 ( -2.233 4.755 8.551) 10.036 1.221 ( -1.837 -1.869 -13.424) 13.678 1.221 ( -1.837 -1.869 13.424) 13.678 1.636 ( 0.306 -2.292 -4.106) 4.712 1.636 ( 0.306 -2.292 4.106) 4.712 1.889 ( -4.730 4.768 -11.448) 13.273 1.889 ( -4.730 4.768 11.448) 13.273 2.452 ( -2.511 -0.833 -3.153) 4.116 2.452 ( -2.511 -0.833 3.153) 4.116 2.690 ( 0.415 -4.565 -9.846) 10.860 2.690 ( 0.415 -4.565 9.846) 10.860 3.460 ( 5.109 6.888 -3.107) 9.121 3.460 ( 5.109 6.888 3.107) 9.121 3.717 ( -2.935 -5.049 -1.578) 6.050 3.717 ( -2.935 -5.049 1.578) 6.050 4.309 ( 9.582 3.466 -5.436) 11.549 4.309 ( 9.582 3.466 5.436) 11.549 5.336 ( -6.264 -0.854 -7.093) 9.501 5.336 ( -6.264 -0.854 7.093) 9.501 8.004 ( 0.555 -7.830 -1.893) 8.075 8.004 ( 0.555 -7.830 1.893) 8.075 9.340 ( 0.343 -0.359 -2.523) 2.571 9.340 ( 0.343 -0.359 2.523) 2.571 ======================= Grid point 366 (113/125) ======================= q-point: (-0.11 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.049 ( 0.000 7.451 -10.183) 12.618 1.049 ( 0.000 7.451 10.183) 12.618 1.292 ( -0.000 -5.992 -14.927) 16.085 1.292 ( -0.000 -5.992 14.927) 16.085 1.670 ( -0.000 -1.651 -7.200) 7.387 1.670 ( -0.000 -1.651 7.200) 7.387 1.796 ( 0.000 3.879 -8.810) 9.626 1.796 ( 0.000 3.879 8.810) 9.626 2.452 ( -0.000 -0.937 -4.313) 4.414 2.452 ( -0.000 -0.937 4.313) 4.414 2.762 ( -0.000 -4.275 -8.569) 9.577 2.762 ( -0.000 -4.275 8.569) 9.577 3.373 ( 0.000 7.611 -5.154) 9.191 3.373 ( 0.000 7.611 5.154) 9.191 3.772 ( -0.000 -4.124 -1.601) 4.424 3.772 ( -0.000 -4.124 1.601) 4.424 4.320 ( 0.000 2.684 -4.637) 5.358 4.320 ( 0.000 2.684 4.637) 5.358 5.310 ( -0.000 -0.686 -7.367) 7.399 5.310 ( -0.000 -0.686 7.367) 7.399 8.141 ( -0.000 -9.113 -2.443) 9.435 8.141 ( -0.000 -9.113 2.443) 9.435 9.341 ( 0.000 0.488 -4.130) 4.159 9.341 ( 0.000 0.488 4.130) 4.159 ======================= Grid point 372 (114/125) ======================= q-point: ( 0.22 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.275 ( 6.046 0.000 -3.235) 6.857 1.275 ( 6.046 0.000 3.235) 6.857 1.495 ( 3.228 0.000 -9.046) 9.605 1.495 ( 3.228 0.000 9.046) 9.605 1.719 ( 0.921 0.000 -10.906) 10.945 1.719 ( 0.921 0.000 10.906) 10.945 1.996 ( 6.877 0.000 -1.223) 6.985 1.996 ( 6.877 0.000 1.223) 6.985 2.533 ( -6.663 -0.000 -6.778) 9.505 2.533 ( -6.663 -0.000 6.778) 9.505 2.956 ( 3.205 0.000 -1.795) 3.673 2.956 ( 3.205 0.000 1.795) 3.673 3.053 ( 6.889 0.000 -2.433) 7.306 3.053 ( 6.889 0.000 2.433) 7.306 3.680 ( -13.612 -0.000 -4.412) 14.310 3.680 ( -13.612 -0.000 4.412) 14.310 3.993 ( 4.065 0.000 -0.824) 4.148 3.993 ( 4.065 0.000 0.824) 4.148 5.537 ( 1.222 0.000 -7.177) 7.280 5.537 ( 1.222 0.000 7.177) 7.280 8.214 ( -3.212 -0.000 -2.907) 4.332 8.214 ( -3.212 -0.000 2.907) 4.332 9.311 ( -0.268 -0.000 -7.207) 7.212 9.311 ( -0.268 -0.000 7.207) 7.212 ======================= Grid point 374 (115/125) ======================= q-point: ( 0.33 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.337 ( 4.637 0.128 -1.602) 4.908 1.337 ( 4.637 0.128 1.602) 4.908 1.503 ( 3.307 3.522 -9.159) 10.356 1.503 ( 3.307 3.522 9.159) 10.356 1.710 ( 0.274 2.226 -8.466) 8.758 1.710 ( 0.274 2.226 8.466) 8.758 2.075 ( 4.075 -1.885 -4.116) 6.091 2.075 ( 4.075 -1.885 4.116) 6.091 2.448 ( -8.328 -1.005 -7.851) 11.489 2.448 ( -8.328 -1.005 7.851) 11.489 2.876 ( -7.092 2.645 -2.026) 7.836 2.876 ( -7.092 2.645 2.026) 7.836 3.245 ( 14.214 -1.943 -3.355) 14.733 3.245 ( 14.214 -1.943 3.355) 14.733 3.572 ( -4.493 -0.899 -4.796) 6.633 3.572 ( -4.493 -0.899 4.796) 6.633 4.046 ( 5.239 -0.304 -0.518) 5.274 4.046 ( 5.239 -0.304 0.518) 5.274 5.527 ( -3.099 -0.197 -7.207) 7.848 5.527 ( -3.099 -0.198 7.207) 7.848 8.142 ( -2.582 4.675 -2.209) 5.780 8.142 ( -2.582 4.675 2.209) 5.780 9.311 ( -0.248 -0.344 -6.645) 6.658 9.311 ( -0.248 -0.344 6.645) 6.658 ======================= Grid point 376 (116/125) ======================= q-point: ( 0.44 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.368 ( 3.696 2.656 -1.622) 4.832 1.368 ( 3.696 2.656 1.622) 4.832 1.471 ( 2.590 4.793 -8.120) 9.778 1.471 ( 2.590 4.793 8.120) 9.778 1.664 ( -0.278 3.278 -4.509) 5.582 1.664 ( -0.278 3.278 4.509) 5.582 2.127 ( -1.220 -1.862 -6.659) 7.021 2.127 ( -1.220 -1.862 6.659) 7.021 2.400 ( -4.908 -3.311 -6.840) 9.046 2.400 ( -4.908 -3.311 6.840) 9.046 2.737 ( -7.722 4.240 -4.415) 9.854 2.737 ( -7.722 4.240 4.415) 9.854 3.357 ( -1.143 -4.087 -2.825) 5.098 3.357 ( -1.143 -4.087 2.825) 5.098 3.626 ( 12.178 1.879 -5.296) 13.412 3.626 ( 12.178 1.879 5.296) 13.412 4.133 ( 8.301 -1.250 -1.230) 8.484 4.133 ( 8.301 -1.250 1.230) 8.484 5.474 ( -7.053 -0.473 -7.047) 9.981 5.474 ( -7.053 -0.473 7.047) 9.981 8.031 ( -1.536 6.301 -1.824) 6.737 8.031 ( -1.536 6.301 1.824) 6.737 9.313 ( -0.163 -0.190 -5.503) 5.509 9.313 ( -0.163 -0.190 5.503) 5.509 ======================= Grid point 378 (117/125) ======================= q-point: ( 0.56 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.322 ( 2.644 7.733 -7.448) 11.057 1.322 ( 2.644 7.733 7.448) 11.057 1.434 ( 0.940 2.924 -3.245) 4.468 1.434 ( 0.940 2.924 3.245) 4.468 1.619 ( -0.178 2.094 -1.074) 2.360 1.619 ( -0.178 2.094 1.074) 2.360 2.094 ( -6.221 0.009 -9.957) 11.741 2.094 ( -6.221 0.009 9.957) 11.741 2.438 ( -0.192 -4.606 -10.120) 11.120 2.438 ( -0.192 -4.606 10.120) 11.120 2.591 ( -6.090 3.864 -4.945) 8.745 2.591 ( -6.090 3.864 4.945) 8.745 3.406 ( -2.291 -5.825 -2.969) 6.928 3.406 ( -2.291 -5.825 2.969) 6.928 3.706 ( 8.909 4.404 -2.658) 10.287 3.706 ( 8.909 4.404 2.658) 10.287 4.270 ( 12.338 -0.614 -4.100) 13.016 4.270 ( 12.338 -0.614 4.100) 13.016 5.388 ( -9.324 -0.819 -6.919) 11.640 5.388 ( -9.324 -0.819 6.919) 11.640 7.932 ( -0.625 4.652 -1.912) 5.068 7.932 ( -0.625 4.652 1.912) 5.068 9.315 ( 0.044 -0.181 -4.285) 4.289 9.315 ( 0.044 -0.181 4.285) 4.289 ======================= Grid point 380 (118/125) ======================= q-point: (-0.33 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.230 ( 1.234 6.183 -10.407) 12.168 1.230 ( 1.234 6.183 10.407) 12.168 1.382 ( -0.646 4.581 -3.772) 5.969 1.382 ( -0.646 4.581 3.772) 5.969 1.599 ( 0.044 0.365 -0.933) 1.003 1.599 ( 0.044 0.365 0.933) 1.003 2.008 ( -4.961 2.281 -10.889) 12.181 2.008 ( -4.961 2.281 10.889) 12.181 2.467 ( -1.365 1.980 -3.810) 4.506 2.467 ( -1.365 1.980 3.810) 4.506 2.541 ( -0.982 -4.799 -9.259) 10.475 2.541 ( -0.982 -4.799 9.259) 10.475 3.488 ( 0.239 -6.475 -2.623) 6.990 3.488 ( 0.239 -6.475 2.623) 6.990 3.694 ( 2.394 5.437 -2.309) 6.374 3.694 ( 2.394 5.437 2.309) 6.374 4.398 ( 10.022 1.671 -5.561) 11.583 4.398 ( 10.022 1.671 5.561) 11.583 5.303 ( -7.413 -1.266 -7.100) 10.342 5.303 ( -7.413 -1.266 7.100) 10.342 7.886 ( -0.067 0.640 -1.981) 2.083 7.886 ( -0.067 0.640 1.981) 2.083 9.321 ( 0.158 -0.524 -3.077) 3.125 9.321 ( 0.158 -0.524 3.077) 3.125 ======================= Grid point 382 (119/125) ======================= q-point: (-0.22 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.182 ( 0.000 0.691 -13.086) 13.104 1.182 ( 0.000 0.691 13.086) 13.104 1.285 ( 0.000 6.993 -5.987) 9.206 1.285 ( 0.000 6.993 5.987) 9.206 1.608 ( -0.000 -1.394 -2.280) 2.672 1.608 ( -0.000 -1.394 2.280) 2.672 1.929 ( 0.000 4.046 -11.846) 12.518 1.929 ( 0.000 4.046 11.846) 12.518 2.435 ( 0.000 0.497 -3.465) 3.500 2.435 ( 0.000 0.497 3.465) 3.500 2.619 ( -0.000 -5.136 -11.267) 12.383 2.619 ( -0.000 -5.136 11.267) 12.383 3.600 ( -0.000 -6.948 -2.285) 7.314 3.600 ( -0.000 -6.948 2.285) 7.314 3.604 ( 0.000 7.102 -2.668) 7.586 3.604 ( 0.000 7.102 2.668) 7.586 4.420 ( 0.000 3.279 -5.594) 6.485 4.420 ( 0.000 3.279 5.594) 6.485 5.278 ( -0.000 -1.383 -7.324) 7.453 5.278 ( -0.000 -1.383 7.324) 7.453 7.913 ( -0.000 -4.158 -1.882) 4.564 7.913 ( -0.000 -4.158 1.882) 4.564 9.332 ( -0.000 -0.748 -2.122) 2.250 9.332 ( -0.000 -0.748 2.122) 2.250 ======================= Grid point 392 (120/125) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.390 ( 4.327 0.000 -0.356) 4.342 1.390 ( 4.328 0.000 0.356) 4.342 1.563 ( 2.513 0.000 -7.399) 7.814 1.563 ( 2.513 0.000 7.399) 7.814 1.733 ( 0.340 0.000 -9.969) 9.975 1.733 ( 0.340 0.000 9.969) 9.975 2.093 ( 0.902 0.000 -4.243) 4.338 2.093 ( 0.902 0.000 4.243) 4.338 2.342 ( -7.521 -0.000 -6.539) 9.967 2.342 ( -7.521 -0.000 6.539) 9.967 2.818 ( -6.434 -0.000 -0.871) 6.493 2.818 ( -6.434 -0.000 0.871) 6.493 3.273 ( -4.668 -0.000 -1.312) 4.849 3.273 ( -4.668 -0.000 1.312) 4.849 3.663 ( 17.805 0.000 -7.149) 19.187 3.663 ( 17.805 0.000 7.149) 19.187 4.107 ( 6.414 0.000 -0.674) 6.449 4.107 ( 6.414 0.000 0.674) 6.449 5.465 ( -7.336 -0.000 -7.603) 10.565 5.465 ( -7.336 -0.000 7.603) 10.565 8.151 ( -2.185 -0.000 -1.898) 2.895 8.151 ( -2.185 -0.000 1.898) 2.895 9.307 ( -0.086 -0.000 -7.283) 7.284 9.307 ( -0.086 -0.000 7.283) 7.284 ======================= Grid point 394 (121/125) ======================= q-point: ( 0.44 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.431 ( 3.424 0.537 -0.343) 3.483 1.431 ( 3.424 0.537 0.343) 3.483 1.562 ( 1.697 3.308 -7.246) 8.144 1.562 ( 1.697 3.308 7.246) 8.144 1.713 ( 0.095 2.894 -8.187) 8.684 1.713 ( 0.095 2.894 8.187) 8.684 2.079 ( -3.998 -0.434 -8.135) 9.074 2.079 ( -3.998 -0.434 8.135) 9.074 2.307 ( -2.150 -2.905 -4.966) 6.142 2.307 ( -2.150 -2.905 4.966) 6.142 2.726 ( -4.958 3.485 -4.299) 7.430 2.726 ( -4.958 3.485 4.299) 7.430 3.236 ( -5.613 -4.035 -3.845) 7.910 3.236 ( -5.613 -4.035 3.845) 7.910 3.837 ( 13.572 3.127 -6.271) 15.274 3.837 ( 13.572 3.127 6.271) 15.274 4.218 ( 11.356 -1.857 -1.298) 11.580 4.218 ( 11.356 -1.857 1.298) 11.580 5.367 ( -10.049 -0.422 -7.754) 12.700 5.367 ( -10.049 -0.422 7.754) 12.700 8.097 ( -1.321 4.150 -1.537) 4.619 8.097 ( -1.321 4.150 1.537) 4.619 9.308 ( -0.041 -0.246 -6.838) 6.843 9.308 ( -0.041 -0.246 6.838) 6.843 ======================= Grid point 396 (122/125) ======================= q-point: ( 0.56 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.446 ( 2.738 2.520 -1.221) 3.917 1.446 ( 2.738 2.520 1.221) 3.917 1.499 ( -0.103 6.017 -6.646) 8.966 1.499 ( -0.103 6.017 6.646) 8.966 1.661 ( -0.010 3.467 -3.806) 5.148 1.661 ( -0.010 3.467 3.806) 5.148 2.032 ( -4.105 -0.059 -10.020) 10.828 2.032 ( -4.105 -0.059 10.020) 10.828 2.362 ( 0.277 -5.060 -8.358) 9.775 2.362 ( 0.277 -5.060 8.358) 9.775 2.611 ( -2.949 5.194 -6.307) 8.686 2.611 ( -2.949 5.194 6.307) 8.686 3.273 ( -2.584 -6.730 -4.636) 8.571 3.273 ( -2.584 -6.730 4.636) 8.571 3.870 ( 5.008 5.512 -4.094) 8.498 3.870 ( 5.008 5.512 4.094) 8.498 4.390 ( 11.163 -1.886 -3.855) 11.959 4.390 ( 11.163 -1.886 3.855) 11.959 5.266 ( -8.550 -1.018 -7.755) 11.588 5.266 ( -8.550 -1.018 7.755) 11.588 8.008 ( -0.507 5.761 -1.620) 6.006 8.008 ( -0.507 5.761 1.620) 6.006 9.312 ( 0.004 -0.234 -5.751) 5.756 9.312 ( 0.004 -0.234 5.751) 5.756 ======================= Grid point 398 (123/125) ======================= q-point: (-0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.363 ( 0.000 9.287 -9.127) 13.021 1.363 ( 0.000 9.287 9.127) 13.021 1.436 ( 0.000 2.809 -1.472) 3.171 1.436 ( 0.000 2.809 1.472) 3.171 1.618 ( 0.000 2.045 -0.362) 2.077 1.618 ( 0.000 2.045 0.362) 2.077 2.001 ( 0.000 0.775 -10.121) 10.151 2.001 ( 0.000 0.775 10.121) 10.151 2.450 ( -0.000 -5.810 -10.488) 11.990 2.450 ( -0.000 -5.810 10.488) 11.990 2.516 ( 0.000 4.723 -5.889) 7.549 2.516 ( 0.000 4.723 5.889) 7.549 3.371 ( -0.000 -7.738 -4.026) 8.723 3.371 ( -0.000 -7.738 4.026) 8.723 3.806 ( 0.000 6.304 -3.379) 7.153 3.806 ( 0.000 6.304 3.379) 7.153 4.476 ( -0.000 -0.020 -4.964) 4.964 4.476 ( -0.000 -0.020 4.964) 4.964 5.232 ( -0.000 -1.521 -7.613) 7.764 5.232 ( -0.000 -1.521 7.613) 7.764 7.925 ( 0.000 4.321 -1.874) 4.710 7.925 ( 0.000 4.321 1.874) 4.710 9.316 ( -0.000 -0.295 -4.406) 4.416 9.316 ( -0.000 -0.295 4.406) 4.416 ======================= Grid point 412 (124/125) ======================= q-point: ( 0.44 0.44 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.464 ( 1.826 0.000 -1.356) 2.275 1.464 ( 1.826 0.000 1.356) 2.275 1.602 ( 0.856 0.000 -5.952) 6.013 1.602 ( 0.856 0.000 5.952) 6.013 1.740 ( 0.341 0.000 -10.011) 10.016 1.740 ( 0.341 0.000 10.011) 10.016 2.030 ( -3.669 -0.000 -9.067) 9.781 2.030 ( -3.669 -0.000 9.067) 9.781 2.272 ( -0.054 -0.000 -1.458) 1.459 2.272 ( -0.054 -0.000 1.458) 1.459 2.715 ( -2.397 -0.000 -3.254) 4.041 2.715 ( -2.397 -0.000 3.254) 4.041 3.148 ( -3.442 -0.000 -4.186) 5.419 3.148 ( -3.442 -0.000 4.186) 5.419 3.973 ( 5.389 0.000 -6.065) 8.113 3.973 ( 5.389 0.000 6.065) 8.113 4.341 ( 11.774 0.000 -2.124) 11.965 4.341 ( 11.774 0.000 2.124) 11.964 5.249 ( -8.964 -0.000 -8.270) 12.196 5.249 ( -8.964 -0.000 8.270) 12.196 8.118 ( -0.698 -0.000 -1.239) 1.422 8.118 ( -0.698 -0.000 1.239) 1.422 9.306 ( -0.000 -0.000 -7.355) 7.355 9.306 ( -0.000 -0.000 7.355) 7.355 ======================= Grid point 414 (125/125) ======================= q-point: (-0.44 -0.56 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.474 ( 0.000 0.235 -1.395) 1.415 1.474 ( 0.000 0.235 1.395) 1.415 1.581 ( 0.000 3.548 -5.889) 6.875 1.581 ( 0.000 3.548 5.889) 6.875 1.716 ( 0.000 3.226 -8.304) 8.908 1.716 ( 0.000 3.226 8.304) 8.908 2.007 ( -0.000 -0.023 -9.614) 9.614 2.007 ( -0.000 -0.023 9.614) 9.614 2.299 ( -0.000 -3.253 -4.995) 5.961 2.299 ( -0.000 -3.253 4.995) 5.961 2.668 ( 0.000 3.968 -5.363) 6.672 2.668 ( 0.000 3.968 5.363) 6.672 3.167 ( -0.000 -4.724 -5.017) 6.891 3.167 ( -0.000 -4.723 5.017) 6.891 3.971 ( 0.000 3.754 -4.991) 6.246 3.971 ( 0.000 3.754 4.991) 6.246 4.434 ( -0.000 -1.796 -3.126) 3.605 4.434 ( -0.000 -1.796 3.126) 3.605 5.196 ( -0.000 -0.673 -8.364) 8.391 5.196 ( -0.000 -0.673 8.364) 8.391 8.082 ( 0.000 3.995 -1.283) 4.196 8.082 ( 0.000 3.995 1.283) 4.196 9.308 ( -0.000 -0.235 -6.911) 6.915 9.308 ( -0.000 -0.235 6.911) 6.915 =================== 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 3/15552 10.0 195.527 164.113 76.070 0.000 0.000 0.000 3/15552 20.0 35.298 30.621 18.013 0.000 0.000 0.000 3/15552 30.0 15.126 13.273 9.501 0.000 0.000 0.000 3/15552 40.0 9.442 8.098 6.555 0.000 0.000 0.000 3/15552 50.0 7.043 5.825 5.076 0.000 0.000 0.000 3/15552 60.0 5.735 4.576 4.175 0.000 0.000 0.000 3/15552 70.0 4.892 3.789 3.561 0.000 0.000 0.000 3/15552 80.0 4.290 3.244 3.111 0.000 0.000 0.000 3/15552 90.0 3.830 2.844 2.765 0.000 0.000 0.000 3/15552 100.0 3.463 2.537 2.490 0.000 0.000 0.000 3/15552 110.0 3.163 2.292 2.266 0.000 0.000 0.000 3/15552 120.0 2.911 2.092 2.079 0.000 0.000 0.000 3/15552 130.0 2.697 1.925 1.921 0.000 0.000 0.000 3/15552 140.0 2.512 1.784 1.785 0.000 0.000 0.000 3/15552 150.0 2.350 1.662 1.668 0.000 0.000 0.000 3/15552 160.0 2.209 1.556 1.565 0.000 0.000 0.000 3/15552 170.0 2.083 1.464 1.474 0.000 0.000 0.000 3/15552 180.0 1.970 1.381 1.393 0.000 0.000 0.000 3/15552 190.0 1.870 1.308 1.320 0.000 0.000 0.000 3/15552 200.0 1.778 1.242 1.255 0.000 0.000 0.000 3/15552 210.0 1.696 1.183 1.196 0.000 0.000 0.000 3/15552 220.0 1.620 1.129 1.142 0.000 0.000 0.000 3/15552 230.0 1.551 1.080 1.092 0.000 0.000 0.000 3/15552 240.0 1.488 1.034 1.047 0.000 0.000 0.000 3/15552 250.0 1.429 0.993 1.006 0.000 0.000 0.000 3/15552 260.0 1.375 0.955 0.967 0.000 0.000 0.000 3/15552 270.0 1.325 0.919 0.932 0.000 0.000 0.000 3/15552 280.0 1.279 0.886 0.899 0.000 0.000 0.000 3/15552 290.0 1.235 0.856 0.868 0.000 0.000 0.000 3/15552 300.0 1.195 0.827 0.839 0.000 0.000 0.000 3/15552 310.0 1.157 0.801 0.812 0.000 0.000 0.000 3/15552 320.0 1.121 0.776 0.787 0.000 0.000 0.000 3/15552 330.0 1.087 0.752 0.763 0.000 0.000 0.000 3/15552 340.0 1.056 0.730 0.741 0.000 0.000 0.000 3/15552 350.0 1.026 0.709 0.720 0.000 0.000 0.000 3/15552 360.0 0.998 0.690 0.700 0.000 0.000 0.000 3/15552 370.0 0.971 0.671 0.681 0.000 0.000 0.000 3/15552 380.0 0.946 0.653 0.663 0.000 0.000 0.000 3/15552 390.0 0.922 0.637 0.646 0.000 0.000 0.000 3/15552 400.0 0.899 0.621 0.630 0.000 0.000 0.000 3/15552 410.0 0.877 0.605 0.615 0.000 0.000 0.000 3/15552 420.0 0.856 0.591 0.600 0.000 0.000 0.000 3/15552 430.0 0.836 0.577 0.586 0.000 0.000 0.000 3/15552 440.0 0.818 0.564 0.573 0.000 0.000 0.000 3/15552 450.0 0.800 0.552 0.560 0.000 0.000 0.000 3/15552 460.0 0.782 0.540 0.548 0.000 0.000 0.000 3/15552 470.0 0.766 0.528 0.537 0.000 0.000 0.000 3/15552 480.0 0.750 0.517 0.525 0.000 0.000 0.000 3/15552 490.0 0.735 0.507 0.515 0.000 0.000 0.000 3/15552 500.0 0.720 0.497 0.505 0.000 0.000 0.000 3/15552 510.0 0.706 0.487 0.495 0.000 0.000 0.000 3/15552 520.0 0.693 0.477 0.485 0.000 0.000 0.000 3/15552 530.0 0.680 0.468 0.476 0.000 0.000 0.000 3/15552 540.0 0.667 0.460 0.467 0.000 0.000 0.000 3/15552 550.0 0.655 0.451 0.459 0.000 0.000 0.000 3/15552 560.0 0.643 0.443 0.451 0.000 0.000 0.000 3/15552 570.0 0.632 0.436 0.443 0.000 0.000 0.000 3/15552 580.0 0.621 0.428 0.435 0.000 0.000 0.000 3/15552 590.0 0.611 0.421 0.428 0.000 0.000 0.000 3/15552 600.0 0.601 0.414 0.421 0.000 0.000 0.000 3/15552 610.0 0.591 0.407 0.414 0.000 0.000 0.000 3/15552 620.0 0.581 0.401 0.407 0.000 0.000 0.000 3/15552 630.0 0.572 0.394 0.401 0.000 0.000 0.000 3/15552 640.0 0.563 0.388 0.394 0.000 0.000 0.000 3/15552 650.0 0.555 0.382 0.388 0.000 0.000 0.000 3/15552 660.0 0.546 0.376 0.382 0.000 0.000 0.000 3/15552 670.0 0.538 0.371 0.377 0.000 0.000 0.000 3/15552 680.0 0.530 0.365 0.371 0.000 0.000 0.000 3/15552 690.0 0.523 0.360 0.366 0.000 0.000 0.000 3/15552 700.0 0.515 0.355 0.361 0.000 0.000 0.000 3/15552 710.0 0.508 0.350 0.356 0.000 0.000 0.000 3/15552 720.0 0.501 0.345 0.351 0.000 0.000 0.000 3/15552 730.0 0.494 0.340 0.346 0.000 0.000 0.000 3/15552 740.0 0.487 0.336 0.341 0.000 0.000 0.000 3/15552 750.0 0.481 0.331 0.337 0.000 0.000 0.000 3/15552 760.0 0.475 0.327 0.332 0.000 0.000 0.000 3/15552 770.0 0.468 0.323 0.328 0.000 0.000 0.000 3/15552 780.0 0.462 0.318 0.324 0.000 0.000 0.000 3/15552 790.0 0.457 0.314 0.320 0.000 0.000 0.000 3/15552 800.0 0.451 0.310 0.316 0.000 0.000 0.000 3/15552 810.0 0.445 0.307 0.312 0.000 0.000 0.000 3/15552 820.0 0.440 0.303 0.308 0.000 0.000 0.000 3/15552 830.0 0.435 0.299 0.304 0.000 0.000 0.000 3/15552 840.0 0.429 0.296 0.301 0.000 0.000 0.000 3/15552 850.0 0.424 0.292 0.297 0.000 0.000 0.000 3/15552 860.0 0.420 0.289 0.294 0.000 0.000 0.000 3/15552 870.0 0.415 0.285 0.290 0.000 0.000 0.000 3/15552 880.0 0.410 0.282 0.287 0.000 0.000 0.000 3/15552 890.0 0.405 0.279 0.284 0.000 0.000 0.000 3/15552 900.0 0.401 0.276 0.281 0.000 0.000 0.000 3/15552 910.0 0.397 0.273 0.278 0.000 0.000 0.000 3/15552 920.0 0.392 0.270 0.275 0.000 0.000 0.000 3/15552 930.0 0.388 0.267 0.272 0.000 0.000 0.000 3/15552 940.0 0.384 0.264 0.269 0.000 0.000 0.000 3/15552 950.0 0.380 0.261 0.266 0.000 0.000 0.000 3/15552 960.0 0.376 0.259 0.263 0.000 0.000 0.000 3/15552 970.0 0.372 0.256 0.260 0.000 0.000 0.000 3/15552 980.0 0.368 0.253 0.258 0.000 0.000 0.000 3/15552 990.0 0.365 0.251 0.255 0.000 0.000 0.000 3/15552 1000.0 0.361 0.248 0.253 0.000 0.000 0.000 3/15552 Thermal conductivity related properties were written into "kappa-m998.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:28:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|