----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:39:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.776576775000000 2.776576775000000 5.511335310000000 b 2.776576775000000 -2.776576775000000 5.511335310000000 c 2.776576775000000 2.776576775000000 -5.511335310000000 Atomic positions (fractional): *1 Al 0.50000000000000 0.50000000000000 0.00000000000000 26.982 2 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 *3 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546 4 Cu 0.75000000000000 0.25000000000000 0.50000000000000 63.546 *5 Se 0.12240833000000 0.12500000000000 0.49740833000000 78.960 6 Se 0.87500000000000 0.37240833000001 0.99740833000000 78.960 7 Se 0.37500000000000 0.87759167000000 0.00259167000000 78.960 8 Se 0.62759167000000 0.62500000000000 0.50259167000000 78.960 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.553153549999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.553153549999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.022670620000000 Atomic positions (fractional): *1 Al 0.50000000000000 0.50000000000000 0.00000000000000 26.982 > 1 2 Al 0.50000000000000 0.00000000000000 0.25000000000000 26.982 > 2 3 Al 0.00000000000000 0.00000000000000 0.50000000000000 26.982 > 1 4 Al 0.00000000000000 0.50000000000000 0.75000000000000 26.982 > 2 *5 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546 > 3 6 Cu 0.00000000000000 0.50000000000000 0.25000000000000 63.546 > 4 7 Cu 0.50000000000000 0.50000000000000 0.50000000000000 63.546 > 3 8 Cu 0.50000000000000 0.00000000000000 0.75000000000000 63.546 > 4 *9 Se 0.75000000000000 0.74740833000000 0.37500000000000 78.960 > 5 10 Se 0.24740833000001 0.75000000000000 0.12500000000000 78.960 > 6 11 Se 0.75259167000000 0.25000000000000 0.12500000000000 78.960 > 7 12 Se 0.25000000000000 0.25259166999999 0.37500000000000 78.960 > 8 13 Se 0.25000000000000 0.24740833000001 0.87500000000000 78.960 > 5 14 Se 0.74740833000000 0.25000000000000 0.62500000000000 78.960 > 6 15 Se 0.25259166999999 0.75000000000000 0.62500000000000 78.960 > 7 16 Se 0.75000000000000 0.75259167000000 0.87500000000000 78.960 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.106307099999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.106307099999999 0.000000000000000 c 0.000000000000000 0.000000000000000 22.045341239999999 Atomic positions (fractional): *1 Al 0.25000000000000 0.25000000000000 0.00000000000000 26.982 > 1 2 Al 0.75000000000000 0.25000000000000 0.00000000000000 26.982 > 1 3 Al 0.25000000000000 0.75000000000000 0.00000000000000 26.982 > 1 4 Al 0.75000000000000 0.75000000000000 0.00000000000000 26.982 > 1 5 Al 0.25000000000000 0.25000000000000 0.50000000000000 26.982 > 1 6 Al 0.75000000000000 0.25000000000000 0.50000000000000 26.982 > 1 7 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 > 1 8 Al 0.75000000000000 0.75000000000000 0.50000000000000 26.982 > 1 9 Al 0.25000000000000 0.00000000000000 0.12500000000000 26.982 > 2 10 Al 0.75000000000000 0.00000000000000 0.12500000000000 26.982 > 2 11 Al 0.25000000000000 0.50000000000000 0.12500000000000 26.982 > 2 12 Al 0.75000000000000 0.50000000000000 0.12500000000000 26.982 > 2 13 Al 0.25000000000000 0.00000000000000 0.62500000000000 26.982 > 2 14 Al 0.75000000000000 0.00000000000000 0.62500000000000 26.982 > 2 15 Al 0.25000000000000 0.50000000000000 0.62500000000000 26.982 > 2 16 Al 0.75000000000000 0.50000000000000 0.62500000000000 26.982 > 2 17 Al 0.00000000000000 0.00000000000000 0.25000000000000 26.982 > 1 18 Al 0.50000000000000 0.00000000000000 0.25000000000000 26.982 > 1 19 Al 0.00000000000000 0.50000000000000 0.25000000000000 26.982 > 1 20 Al 0.50000000000000 0.50000000000000 0.25000000000000 26.982 > 1 21 Al 0.00000000000000 0.00000000000000 0.75000000000000 26.982 > 1 22 Al 0.50000000000000 0.00000000000000 0.75000000000000 26.982 > 1 23 Al 0.00000000000000 0.50000000000000 0.75000000000000 26.982 > 1 24 Al 0.50000000000000 0.50000000000000 0.75000000000000 26.982 > 1 25 Al 0.00000000000000 0.25000000000000 0.37500000000000 26.982 > 2 26 Al 0.50000000000000 0.25000000000000 0.37500000000000 26.982 > 2 27 Al 0.00000000000000 0.75000000000000 0.37500000000000 26.982 > 2 28 Al 0.50000000000000 0.75000000000000 0.37500000000000 26.982 > 2 29 Al 0.00000000000000 0.25000000000000 0.87500000000000 26.982 > 2 30 Al 0.50000000000000 0.25000000000000 0.87500000000000 26.982 > 2 31 Al 0.00000000000000 0.75000000000000 0.87500000000000 26.982 > 2 32 Al 0.50000000000000 0.75000000000000 0.87500000000000 26.982 > 2 *33 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546 > 3 34 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546 > 3 35 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 > 3 36 Cu 0.50000000000000 0.50000000000000 0.00000000000000 63.546 > 3 37 Cu 0.00000000000000 0.00000000000000 0.50000000000000 63.546 > 3 38 Cu 0.50000000000000 0.00000000000000 0.50000000000000 63.546 > 3 39 Cu 0.00000000000000 0.50000000000000 0.50000000000000 63.546 > 3 40 Cu 0.50000000000000 0.50000000000000 0.50000000000000 63.546 > 3 41 Cu 0.00000000000000 0.25000000000000 0.12500000000000 63.546 > 4 42 Cu 0.50000000000000 0.25000000000000 0.12500000000000 63.546 > 4 43 Cu 0.00000000000000 0.75000000000000 0.12500000000000 63.546 > 4 44 Cu 0.50000000000000 0.75000000000000 0.12500000000000 63.546 > 4 45 Cu 0.00000000000000 0.25000000000000 0.62500000000000 63.546 > 4 46 Cu 0.50000000000000 0.25000000000000 0.62500000000000 63.546 > 4 47 Cu 0.00000000000000 0.75000000000000 0.62500000000000 63.546 > 4 48 Cu 0.50000000000000 0.75000000000000 0.62500000000000 63.546 > 4 49 Cu 0.25000000000000 0.25000000000000 0.25000000000000 63.546 > 3 50 Cu 0.75000000000000 0.25000000000000 0.25000000000000 63.546 > 3 51 Cu 0.25000000000000 0.75000000000000 0.25000000000000 63.546 > 3 52 Cu 0.75000000000000 0.75000000000000 0.25000000000000 63.546 > 3 53 Cu 0.25000000000000 0.25000000000000 0.75000000000000 63.546 > 3 54 Cu 0.75000000000000 0.25000000000000 0.75000000000000 63.546 > 3 55 Cu 0.25000000000000 0.75000000000000 0.75000000000000 63.546 > 3 56 Cu 0.75000000000000 0.75000000000000 0.75000000000000 63.546 > 3 57 Cu 0.25000000000000 0.00000000000000 0.37500000000000 63.546 > 4 58 Cu 0.75000000000000 0.00000000000000 0.37500000000000 63.546 > 4 59 Cu 0.25000000000000 0.50000000000000 0.37500000000000 63.546 > 4 60 Cu 0.75000000000000 0.50000000000000 0.37500000000000 63.546 > 4 61 Cu 0.25000000000000 0.00000000000000 0.87500000000000 63.546 > 4 62 Cu 0.75000000000000 0.00000000000000 0.87500000000000 63.546 > 4 63 Cu 0.25000000000000 0.50000000000000 0.87500000000000 63.546 > 4 64 Cu 0.75000000000000 0.50000000000000 0.87500000000000 63.546 > 4 *65 Se 0.37500000000000 0.37370416500000 0.18750000000000 78.960 > 5 66 Se 0.87500000000000 0.37370416500000 0.18750000000000 78.960 > 5 67 Se 0.37500000000000 0.87370416500000 0.18750000000000 78.960 > 5 68 Se 0.87500000000000 0.87370416500000 0.18750000000000 78.960 > 5 69 Se 0.37500000000000 0.37370416500000 0.68750000000000 78.960 > 5 70 Se 0.87500000000000 0.37370416500000 0.68750000000000 78.960 > 5 71 Se 0.37500000000000 0.87370416500000 0.68750000000000 78.960 > 5 72 Se 0.87500000000000 0.87370416500000 0.68750000000000 78.960 > 5 73 Se 0.12370416500000 0.37500000000000 0.06250000000000 78.960 > 6 74 Se 0.62370416500000 0.37500000000000 0.06250000000000 78.960 > 6 75 Se 0.12370416500000 0.87500000000000 0.06250000000000 78.960 > 6 76 Se 0.62370416500000 0.87500000000000 0.06250000000000 78.960 > 6 77 Se 0.12370416500000 0.37500000000000 0.56250000000000 78.960 > 6 78 Se 0.62370416500000 0.37500000000000 0.56250000000000 78.960 > 6 79 Se 0.12370416500000 0.87500000000000 0.56250000000000 78.960 > 6 80 Se 0.62370416500000 0.87500000000000 0.56250000000000 78.960 > 6 81 Se 0.37629583500000 0.12500000000000 0.06250000000000 78.960 > 7 82 Se 0.87629583500000 0.12500000000000 0.06250000000000 78.960 > 7 83 Se 0.37629583500000 0.62500000000000 0.06250000000000 78.960 > 7 84 Se 0.87629583500000 0.62500000000000 0.06250000000000 78.960 > 7 85 Se 0.37629583500000 0.12500000000000 0.56250000000000 78.960 > 7 86 Se 0.87629583500000 0.12500000000000 0.56250000000000 78.960 > 7 87 Se 0.37629583500000 0.62500000000000 0.56250000000000 78.960 > 7 88 Se 0.87629583500000 0.62500000000000 0.56250000000000 78.960 > 7 89 Se 0.12500000000000 0.12629583500000 0.18750000000000 78.960 > 8 90 Se 0.62500000000000 0.12629583500000 0.18750000000000 78.960 > 8 91 Se 0.12500000000000 0.62629583500000 0.18750000000000 78.960 > 8 92 Se 0.62500000000000 0.62629583500000 0.18750000000000 78.960 > 8 93 Se 0.12500000000000 0.12629583500000 0.68750000000000 78.960 > 8 94 Se 0.62500000000000 0.12629583500000 0.68750000000000 78.960 > 8 95 Se 0.12500000000000 0.62629583500000 0.68750000000000 78.960 > 8 96 Se 0.62500000000000 0.62629583500000 0.68750000000000 78.960 > 8 97 Se 0.12500000000000 0.12370416500000 0.43750000000000 78.960 > 5 98 Se 0.62500000000000 0.12370416500000 0.43750000000000 78.960 > 5 99 Se 0.12500000000000 0.62370416500000 0.43750000000000 78.960 > 5 100 Se 0.62500000000000 0.62370416500000 0.43750000000000 78.960 > 5 101 Se 0.12500000000000 0.12370416500000 0.93750000000000 78.960 > 5 102 Se 0.62500000000000 0.12370416500000 0.93750000000000 78.960 > 5 103 Se 0.12500000000000 0.62370416500000 0.93750000000000 78.960 > 5 104 Se 0.62500000000000 0.62370416500000 0.93750000000000 78.960 > 5 105 Se 0.37370416500000 0.12500000000000 0.31250000000000 78.960 > 6 106 Se 0.87370416500000 0.12500000000000 0.31250000000000 78.960 > 6 107 Se 0.37370416500000 0.62500000000000 0.31250000000000 78.960 > 6 108 Se 0.87370416500000 0.62500000000000 0.31250000000000 78.960 > 6 109 Se 0.37370416500000 0.12500000000000 0.81250000000000 78.960 > 6 110 Se 0.87370416500000 0.12500000000000 0.81250000000000 78.960 > 6 111 Se 0.37370416500000 0.62500000000000 0.81250000000000 78.960 > 6 112 Se 0.87370416500000 0.62500000000000 0.81250000000000 78.960 > 6 113 Se 0.12629583500000 0.37500000000000 0.31250000000000 78.960 > 7 114 Se 0.62629583500000 0.37500000000000 0.31250000000000 78.960 > 7 115 Se 0.12629583500000 0.87500000000000 0.31250000000000 78.960 > 7 116 Se 0.62629583500000 0.87500000000000 0.31250000000000 78.960 > 7 117 Se 0.12629583500000 0.37500000000000 0.81250000000000 78.960 > 7 118 Se 0.62629583500000 0.37500000000000 0.81250000000000 78.960 > 7 119 Se 0.12629583500000 0.87500000000000 0.81250000000000 78.960 > 7 120 Se 0.62629583500000 0.87500000000000 0.81250000000000 78.960 > 7 121 Se 0.37500000000000 0.37629583500000 0.43750000000000 78.960 > 8 122 Se 0.87500000000000 0.37629583500000 0.43750000000000 78.960 > 8 123 Se 0.37500000000000 0.87629583500000 0.43750000000000 78.960 > 8 124 Se 0.87500000000000 0.87629583500000 0.43750000000000 78.960 > 8 125 Se 0.37500000000000 0.37629583500000 0.93750000000000 78.960 > 8 126 Se 0.87500000000000 0.37629583500000 0.93750000000000 78.960 > 8 127 Se 0.37500000000000 0.87629583500000 0.93750000000000 78.960 > 8 128 Se 0.87500000000000 0.87629583500000 0.93750000000000 78.960 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.8011558 0.0000000 0.0000000 0.0000000 8.8011558 0.0000000 0.0000000 0.0000000 8.6944209 -------------------------- Born effective charges -------------------------- 1 Al 2.4489350 0.0739296 0.0000000 -0.0739296 2.4489350 0.0000000 0.0000000 0.0000000 2.5932071 2 Al 2.4489350 -0.0739296 0.0000000 0.0739296 2.4489350 0.0000000 0.0000000 0.0000000 2.5932071 3 Cu 0.8454436 0.0935918 0.0000000 -0.0935918 0.8454436 0.0000000 0.0000000 0.0000000 0.7976449 4 Cu 0.8454436 -0.0935918 0.0000000 0.0935918 0.8454436 0.0000000 0.0000000 0.0000000 0.7976449 5 Se -1.7782216 0.0000000 -0.6631927 0.0000000 -1.5161571 0.0000000 -0.6164929 0.0000000 -1.6954260 6 Se -1.5161571 0.0000000 0.0000000 0.0000000 -1.7782216 -0.6631927 0.0000000 -0.6164929 -1.6954260 7 Se -1.5161571 0.0000000 0.0000000 0.0000000 -1.7782216 0.6631927 0.0000000 0.6164929 -1.6954260 8 Se -1.7782216 0.0000000 0.6631927 0.0000000 -1.5161571 0.0000000 0.6164929 0.0000000 -1.6954260 ---------------------------------------------------------------------------- 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: 630 Number of blocks in projector: 630 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 240 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 128 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 90 Use standard eigh solver. Tree of FC basis block matrices: - (630, 619), data: False |-- (90, 87), data: True |-- (128, 126), data: True |-- (172, 168), data: True |-- (240, 238), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 160 - Time: 0.589 Solver_block: 160 / 160 - Time: 0.399 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.001 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) 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: 630 Number of blocks in projector: 630 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 240 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 128 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 90 Use standard eigh solver. Tree of FC basis block matrices: - (630, 619), data: False |-- (90, 87), data: True |-- (128, 126), data: True |-- (172, 168), data: True |-- (240, 238), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:39:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:39:58]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.776576775000000 2.776576775000000 5.511335310000000 b 2.776576775000000 -2.776576775000000 5.511335310000000 c 2.776576775000000 2.776576775000000 -5.511335310000000 Atomic positions (fractional): 1 Al 0.50000000000000 0.50000000000000 0.00000000000000 26.982 2 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 3 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546 4 Cu 0.75000000000000 0.25000000000000 0.50000000000000 63.546 5 Se 0.12240833000000 0.12500000000000 0.49740833000000 78.960 6 Se 0.87500000000000 0.37240833000001 0.99740833000000 78.960 7 Se 0.37500000000000 0.87759167000000 0.00259167000000 78.960 8 Se 0.62759167000000 0.62500000000000 0.50259167000000 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.106307099999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.106307099999999 0.000000000000000 c 0.000000000000000 0.000000000000000 22.045341239999999 Atomic positions (fractional): 1 Al 0.25000000000000 0.25000000000000 0.00000000000000 26.982 > 1 2 Al 0.75000000000000 0.25000000000000 0.00000000000000 26.982 > 1 3 Al 0.25000000000000 0.75000000000000 0.00000000000000 26.982 > 1 4 Al 0.75000000000000 0.75000000000000 0.00000000000000 26.982 > 1 5 Al 0.25000000000000 0.25000000000000 0.50000000000000 26.982 > 1 6 Al 0.75000000000000 0.25000000000000 0.50000000000000 26.982 > 1 7 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 > 1 8 Al 0.75000000000000 0.75000000000000 0.50000000000000 26.982 > 1 9 Al 0.25000000000000 0.00000000000000 0.12500000000000 26.982 > 9 10 Al 0.75000000000000 0.00000000000000 0.12500000000000 26.982 > 9 11 Al 0.25000000000000 0.50000000000000 0.12500000000000 26.982 > 9 12 Al 0.75000000000000 0.50000000000000 0.12500000000000 26.982 > 9 13 Al 0.25000000000000 0.00000000000000 0.62500000000000 26.982 > 9 14 Al 0.75000000000000 0.00000000000000 0.62500000000000 26.982 > 9 15 Al 0.25000000000000 0.50000000000000 0.62500000000000 26.982 > 9 16 Al 0.75000000000000 0.50000000000000 0.62500000000000 26.982 > 9 17 Al 0.00000000000000 0.00000000000000 0.25000000000000 26.982 > 1 18 Al 0.50000000000000 0.00000000000000 0.25000000000000 26.982 > 1 19 Al 0.00000000000000 0.50000000000000 0.25000000000000 26.982 > 1 20 Al 0.50000000000000 0.50000000000000 0.25000000000000 26.982 > 1 21 Al 0.00000000000000 0.00000000000000 0.75000000000000 26.982 > 1 22 Al 0.50000000000000 0.00000000000000 0.75000000000000 26.982 > 1 23 Al 0.00000000000000 0.50000000000000 0.75000000000000 26.982 > 1 24 Al 0.50000000000000 0.50000000000000 0.75000000000000 26.982 > 1 25 Al 0.00000000000000 0.25000000000000 0.37500000000000 26.982 > 9 26 Al 0.50000000000000 0.25000000000000 0.37500000000000 26.982 > 9 27 Al 0.00000000000000 0.75000000000000 0.37500000000000 26.982 > 9 28 Al 0.50000000000000 0.75000000000000 0.37500000000000 26.982 > 9 29 Al 0.00000000000000 0.25000000000000 0.87500000000000 26.982 > 9 30 Al 0.50000000000000 0.25000000000000 0.87500000000000 26.982 > 9 31 Al 0.00000000000000 0.75000000000000 0.87500000000000 26.982 > 9 32 Al 0.50000000000000 0.75000000000000 0.87500000000000 26.982 > 9 33 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546 > 33 34 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546 > 33 35 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 > 33 36 Cu 0.50000000000000 0.50000000000000 0.00000000000000 63.546 > 33 37 Cu 0.00000000000000 0.00000000000000 0.50000000000000 63.546 > 33 38 Cu 0.50000000000000 0.00000000000000 0.50000000000000 63.546 > 33 39 Cu 0.00000000000000 0.50000000000000 0.50000000000000 63.546 > 33 40 Cu 0.50000000000000 0.50000000000000 0.50000000000000 63.546 > 33 41 Cu 0.00000000000000 0.25000000000000 0.12500000000000 63.546 > 41 42 Cu 0.50000000000000 0.25000000000000 0.12500000000000 63.546 > 41 43 Cu 0.00000000000000 0.75000000000000 0.12500000000000 63.546 > 41 44 Cu 0.50000000000000 0.75000000000000 0.12500000000000 63.546 > 41 45 Cu 0.00000000000000 0.25000000000000 0.62500000000000 63.546 > 41 46 Cu 0.50000000000000 0.25000000000000 0.62500000000000 63.546 > 41 47 Cu 0.00000000000000 0.75000000000000 0.62500000000000 63.546 > 41 48 Cu 0.50000000000000 0.75000000000000 0.62500000000000 63.546 > 41 49 Cu 0.25000000000000 0.25000000000000 0.25000000000000 63.546 > 33 50 Cu 0.75000000000000 0.25000000000000 0.25000000000000 63.546 > 33 51 Cu 0.25000000000000 0.75000000000000 0.25000000000000 63.546 > 33 52 Cu 0.75000000000000 0.75000000000000 0.25000000000000 63.546 > 33 53 Cu 0.25000000000000 0.25000000000000 0.75000000000000 63.546 > 33 54 Cu 0.75000000000000 0.25000000000000 0.75000000000000 63.546 > 33 55 Cu 0.25000000000000 0.75000000000000 0.75000000000000 63.546 > 33 56 Cu 0.75000000000000 0.75000000000000 0.75000000000000 63.546 > 33 57 Cu 0.25000000000000 0.00000000000000 0.37500000000000 63.546 > 41 58 Cu 0.75000000000000 0.00000000000000 0.37500000000000 63.546 > 41 59 Cu 0.25000000000000 0.50000000000000 0.37500000000000 63.546 > 41 60 Cu 0.75000000000000 0.50000000000000 0.37500000000000 63.546 > 41 61 Cu 0.25000000000000 0.00000000000000 0.87500000000000 63.546 > 41 62 Cu 0.75000000000000 0.00000000000000 0.87500000000000 63.546 > 41 63 Cu 0.25000000000000 0.50000000000000 0.87500000000000 63.546 > 41 64 Cu 0.75000000000000 0.50000000000000 0.87500000000000 63.546 > 41 65 Se 0.37500000000000 0.37370416500000 0.18750000000000 78.960 > 65 66 Se 0.87500000000000 0.37370416500000 0.18750000000000 78.960 > 65 67 Se 0.37500000000000 0.87370416500000 0.18750000000000 78.960 > 65 68 Se 0.87500000000000 0.87370416500000 0.18750000000000 78.960 > 65 69 Se 0.37500000000000 0.37370416500000 0.68750000000000 78.960 > 65 70 Se 0.87500000000000 0.37370416500000 0.68750000000000 78.960 > 65 71 Se 0.37500000000000 0.87370416500000 0.68750000000000 78.960 > 65 72 Se 0.87500000000000 0.87370416500000 0.68750000000000 78.960 > 65 73 Se 0.12370416500000 0.37500000000000 0.06250000000000 78.960 > 73 74 Se 0.62370416500000 0.37500000000000 0.06250000000000 78.960 > 73 75 Se 0.12370416500000 0.87500000000000 0.06250000000000 78.960 > 73 76 Se 0.62370416500000 0.87500000000000 0.06250000000000 78.960 > 73 77 Se 0.12370416500000 0.37500000000000 0.56250000000000 78.960 > 73 78 Se 0.62370416500000 0.37500000000000 0.56250000000000 78.960 > 73 79 Se 0.12370416500000 0.87500000000000 0.56250000000000 78.960 > 73 80 Se 0.62370416500000 0.87500000000000 0.56250000000000 78.960 > 73 81 Se 0.37629583500000 0.12500000000000 0.06250000000000 78.960 > 81 82 Se 0.87629583500000 0.12500000000000 0.06250000000000 78.960 > 81 83 Se 0.37629583500000 0.62500000000000 0.06250000000000 78.960 > 81 84 Se 0.87629583500000 0.62500000000000 0.06250000000000 78.960 > 81 85 Se 0.37629583500000 0.12500000000000 0.56250000000000 78.960 > 81 86 Se 0.87629583500000 0.12500000000000 0.56250000000000 78.960 > 81 87 Se 0.37629583500000 0.62500000000000 0.56250000000000 78.960 > 81 88 Se 0.87629583500000 0.62500000000000 0.56250000000000 78.960 > 81 89 Se 0.12500000000000 0.12629583500000 0.18750000000000 78.960 > 89 90 Se 0.62500000000000 0.12629583500000 0.18750000000000 78.960 > 89 91 Se 0.12500000000000 0.62629583500000 0.18750000000000 78.960 > 89 92 Se 0.62500000000000 0.62629583500000 0.18750000000000 78.960 > 89 93 Se 0.12500000000000 0.12629583500000 0.68750000000000 78.960 > 89 94 Se 0.62500000000000 0.12629583500000 0.68750000000000 78.960 > 89 95 Se 0.12500000000000 0.62629583500000 0.68750000000000 78.960 > 89 96 Se 0.62500000000000 0.62629583500000 0.68750000000000 78.960 > 89 97 Se 0.12500000000000 0.12370416500000 0.43750000000000 78.960 > 65 98 Se 0.62500000000000 0.12370416500000 0.43750000000000 78.960 > 65 99 Se 0.12500000000000 0.62370416500000 0.43750000000000 78.960 > 65 100 Se 0.62500000000000 0.62370416500000 0.43750000000000 78.960 > 65 101 Se 0.12500000000000 0.12370416500000 0.93750000000000 78.960 > 65 102 Se 0.62500000000000 0.12370416500000 0.93750000000000 78.960 > 65 103 Se 0.12500000000000 0.62370416500000 0.93750000000000 78.960 > 65 104 Se 0.62500000000000 0.62370416500000 0.93750000000000 78.960 > 65 105 Se 0.37370416500000 0.12500000000000 0.31250000000000 78.960 > 73 106 Se 0.87370416500000 0.12500000000000 0.31250000000000 78.960 > 73 107 Se 0.37370416500000 0.62500000000000 0.31250000000000 78.960 > 73 108 Se 0.87370416500000 0.62500000000000 0.31250000000000 78.960 > 73 109 Se 0.37370416500000 0.12500000000000 0.81250000000000 78.960 > 73 110 Se 0.87370416500000 0.12500000000000 0.81250000000000 78.960 > 73 111 Se 0.37370416500000 0.62500000000000 0.81250000000000 78.960 > 73 112 Se 0.87370416500000 0.62500000000000 0.81250000000000 78.960 > 73 113 Se 0.12629583500000 0.37500000000000 0.31250000000000 78.960 > 81 114 Se 0.62629583500000 0.37500000000000 0.31250000000000 78.960 > 81 115 Se 0.12629583500000 0.87500000000000 0.31250000000000 78.960 > 81 116 Se 0.62629583500000 0.87500000000000 0.31250000000000 78.960 > 81 117 Se 0.12629583500000 0.37500000000000 0.81250000000000 78.960 > 81 118 Se 0.62629583500000 0.37500000000000 0.81250000000000 78.960 > 81 119 Se 0.12629583500000 0.87500000000000 0.81250000000000 78.960 > 81 120 Se 0.62629583500000 0.87500000000000 0.81250000000000 78.960 > 81 121 Se 0.37500000000000 0.37629583500000 0.43750000000000 78.960 > 89 122 Se 0.87500000000000 0.37629583500000 0.43750000000000 78.960 > 89 123 Se 0.37500000000000 0.87629583500000 0.43750000000000 78.960 > 89 124 Se 0.87500000000000 0.87629583500000 0.43750000000000 78.960 > 89 125 Se 0.37500000000000 0.37629583500000 0.93750000000000 78.960 > 89 126 Se 0.87500000000000 0.37629583500000 0.93750000000000 78.960 > 89 127 Se 0.37500000000000 0.87629583500000 0.93750000000000 78.960 > 89 128 Se 0.87500000000000 0.87629583500000 0.93750000000000 78.960 > 89 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.8011558 0.0000000 0.0000000 0.0000000 8.8011558 0.0000000 0.0000000 0.0000000 8.6944209 -------------------------- Born effective charges -------------------------- 1 Al 2.4489350 0.0739296 0.0000000 -0.0739296 2.4489350 0.0000000 0.0000000 0.0000000 2.5932071 2 Al 2.4489350 -0.0739296 0.0000000 0.0739296 2.4489350 0.0000000 0.0000000 0.0000000 2.5932071 3 Cu 0.8454436 0.0935918 0.0000000 -0.0935918 0.8454436 0.0000000 0.0000000 0.0000000 0.7976449 4 Cu 0.8454436 -0.0935918 0.0000000 0.0935918 0.8454436 0.0000000 0.0000000 0.0000000 0.7976449 5 Se -1.7782216 0.0000000 -0.6631927 0.0000000 -1.5161571 0.0000000 -0.6164929 0.0000000 -1.6954260 6 Se -1.5161571 0.0000000 0.0000000 0.0000000 -1.7782216 -0.6631927 0.0000000 -0.6164929 -1.6954260 7 Se -1.5161571 0.0000000 0.0000000 0.0000000 -1.7782216 0.6631927 0.0000000 0.6164929 -1.6954260 8 Se -1.7782216 0.0000000 0.6631927 0.0000000 -1.5161571 0.0000000 0.6164929 0.0000000 -1.6954260 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000002 (yxz) 0.00000002 (yxz) 0.00000002 (yzx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000001 (yx) 0.00000001 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:40:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:40:09]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.776576775000000 2.776576775000000 5.511335310000000 b 2.776576775000000 -2.776576775000000 5.511335310000000 c 2.776576775000000 2.776576775000000 -5.511335310000000 Atomic positions (fractional): 1 Al 0.50000000000000 0.50000000000000 0.00000000000000 26.982 2 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 3 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546 4 Cu 0.75000000000000 0.25000000000000 0.50000000000000 63.546 5 Se 0.12240833000000 0.12500000000000 0.49740833000000 78.960 6 Se 0.87500000000000 0.37240833000001 0.99740833000000 78.960 7 Se 0.37500000000000 0.87759167000000 0.00259167000000 78.960 8 Se 0.62759167000000 0.62500000000000 0.50259167000000 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.106307099999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.106307099999999 0.000000000000000 c 0.000000000000000 0.000000000000000 22.045341239999999 Atomic positions (fractional): 1 Al 0.25000000000000 0.25000000000000 0.00000000000000 26.982 > 1 2 Al 0.75000000000000 0.25000000000000 0.00000000000000 26.982 > 1 3 Al 0.25000000000000 0.75000000000000 0.00000000000000 26.982 > 1 4 Al 0.75000000000000 0.75000000000000 0.00000000000000 26.982 > 1 5 Al 0.25000000000000 0.25000000000000 0.50000000000000 26.982 > 1 6 Al 0.75000000000000 0.25000000000000 0.50000000000000 26.982 > 1 7 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 > 1 8 Al 0.75000000000000 0.75000000000000 0.50000000000000 26.982 > 1 9 Al 0.25000000000000 0.00000000000000 0.12500000000000 26.982 > 9 10 Al 0.75000000000000 0.00000000000000 0.12500000000000 26.982 > 9 11 Al 0.25000000000000 0.50000000000000 0.12500000000000 26.982 > 9 12 Al 0.75000000000000 0.50000000000000 0.12500000000000 26.982 > 9 13 Al 0.25000000000000 0.00000000000000 0.62500000000000 26.982 > 9 14 Al 0.75000000000000 0.00000000000000 0.62500000000000 26.982 > 9 15 Al 0.25000000000000 0.50000000000000 0.62500000000000 26.982 > 9 16 Al 0.75000000000000 0.50000000000000 0.62500000000000 26.982 > 9 17 Al 0.00000000000000 0.00000000000000 0.25000000000000 26.982 > 1 18 Al 0.50000000000000 0.00000000000000 0.25000000000000 26.982 > 1 19 Al 0.00000000000000 0.50000000000000 0.25000000000000 26.982 > 1 20 Al 0.50000000000000 0.50000000000000 0.25000000000000 26.982 > 1 21 Al 0.00000000000000 0.00000000000000 0.75000000000000 26.982 > 1 22 Al 0.50000000000000 0.00000000000000 0.75000000000000 26.982 > 1 23 Al 0.00000000000000 0.50000000000000 0.75000000000000 26.982 > 1 24 Al 0.50000000000000 0.50000000000000 0.75000000000000 26.982 > 1 25 Al 0.00000000000000 0.25000000000000 0.37500000000000 26.982 > 9 26 Al 0.50000000000000 0.25000000000000 0.37500000000000 26.982 > 9 27 Al 0.00000000000000 0.75000000000000 0.37500000000000 26.982 > 9 28 Al 0.50000000000000 0.75000000000000 0.37500000000000 26.982 > 9 29 Al 0.00000000000000 0.25000000000000 0.87500000000000 26.982 > 9 30 Al 0.50000000000000 0.25000000000000 0.87500000000000 26.982 > 9 31 Al 0.00000000000000 0.75000000000000 0.87500000000000 26.982 > 9 32 Al 0.50000000000000 0.75000000000000 0.87500000000000 26.982 > 9 33 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546 > 33 34 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546 > 33 35 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 > 33 36 Cu 0.50000000000000 0.50000000000000 0.00000000000000 63.546 > 33 37 Cu 0.00000000000000 0.00000000000000 0.50000000000000 63.546 > 33 38 Cu 0.50000000000000 0.00000000000000 0.50000000000000 63.546 > 33 39 Cu 0.00000000000000 0.50000000000000 0.50000000000000 63.546 > 33 40 Cu 0.50000000000000 0.50000000000000 0.50000000000000 63.546 > 33 41 Cu 0.00000000000000 0.25000000000000 0.12500000000000 63.546 > 41 42 Cu 0.50000000000000 0.25000000000000 0.12500000000000 63.546 > 41 43 Cu 0.00000000000000 0.75000000000000 0.12500000000000 63.546 > 41 44 Cu 0.50000000000000 0.75000000000000 0.12500000000000 63.546 > 41 45 Cu 0.00000000000000 0.25000000000000 0.62500000000000 63.546 > 41 46 Cu 0.50000000000000 0.25000000000000 0.62500000000000 63.546 > 41 47 Cu 0.00000000000000 0.75000000000000 0.62500000000000 63.546 > 41 48 Cu 0.50000000000000 0.75000000000000 0.62500000000000 63.546 > 41 49 Cu 0.25000000000000 0.25000000000000 0.25000000000000 63.546 > 33 50 Cu 0.75000000000000 0.25000000000000 0.25000000000000 63.546 > 33 51 Cu 0.25000000000000 0.75000000000000 0.25000000000000 63.546 > 33 52 Cu 0.75000000000000 0.75000000000000 0.25000000000000 63.546 > 33 53 Cu 0.25000000000000 0.25000000000000 0.75000000000000 63.546 > 33 54 Cu 0.75000000000000 0.25000000000000 0.75000000000000 63.546 > 33 55 Cu 0.25000000000000 0.75000000000000 0.75000000000000 63.546 > 33 56 Cu 0.75000000000000 0.75000000000000 0.75000000000000 63.546 > 33 57 Cu 0.25000000000000 0.00000000000000 0.37500000000000 63.546 > 41 58 Cu 0.75000000000000 0.00000000000000 0.37500000000000 63.546 > 41 59 Cu 0.25000000000000 0.50000000000000 0.37500000000000 63.546 > 41 60 Cu 0.75000000000000 0.50000000000000 0.37500000000000 63.546 > 41 61 Cu 0.25000000000000 0.00000000000000 0.87500000000000 63.546 > 41 62 Cu 0.75000000000000 0.00000000000000 0.87500000000000 63.546 > 41 63 Cu 0.25000000000000 0.50000000000000 0.87500000000000 63.546 > 41 64 Cu 0.75000000000000 0.50000000000000 0.87500000000000 63.546 > 41 65 Se 0.37500000000000 0.37370416500000 0.18750000000000 78.960 > 65 66 Se 0.87500000000000 0.37370416500000 0.18750000000000 78.960 > 65 67 Se 0.37500000000000 0.87370416500000 0.18750000000000 78.960 > 65 68 Se 0.87500000000000 0.87370416500000 0.18750000000000 78.960 > 65 69 Se 0.37500000000000 0.37370416500000 0.68750000000000 78.960 > 65 70 Se 0.87500000000000 0.37370416500000 0.68750000000000 78.960 > 65 71 Se 0.37500000000000 0.87370416500000 0.68750000000000 78.960 > 65 72 Se 0.87500000000000 0.87370416500000 0.68750000000000 78.960 > 65 73 Se 0.12370416500000 0.37500000000000 0.06250000000000 78.960 > 73 74 Se 0.62370416500000 0.37500000000000 0.06250000000000 78.960 > 73 75 Se 0.12370416500000 0.87500000000000 0.06250000000000 78.960 > 73 76 Se 0.62370416500000 0.87500000000000 0.06250000000000 78.960 > 73 77 Se 0.12370416500000 0.37500000000000 0.56250000000000 78.960 > 73 78 Se 0.62370416500000 0.37500000000000 0.56250000000000 78.960 > 73 79 Se 0.12370416500000 0.87500000000000 0.56250000000000 78.960 > 73 80 Se 0.62370416500000 0.87500000000000 0.56250000000000 78.960 > 73 81 Se 0.37629583500000 0.12500000000000 0.06250000000000 78.960 > 81 82 Se 0.87629583500000 0.12500000000000 0.06250000000000 78.960 > 81 83 Se 0.37629583500000 0.62500000000000 0.06250000000000 78.960 > 81 84 Se 0.87629583500000 0.62500000000000 0.06250000000000 78.960 > 81 85 Se 0.37629583500000 0.12500000000000 0.56250000000000 78.960 > 81 86 Se 0.87629583500000 0.12500000000000 0.56250000000000 78.960 > 81 87 Se 0.37629583500000 0.62500000000000 0.56250000000000 78.960 > 81 88 Se 0.87629583500000 0.62500000000000 0.56250000000000 78.960 > 81 89 Se 0.12500000000000 0.12629583500000 0.18750000000000 78.960 > 89 90 Se 0.62500000000000 0.12629583500000 0.18750000000000 78.960 > 89 91 Se 0.12500000000000 0.62629583500000 0.18750000000000 78.960 > 89 92 Se 0.62500000000000 0.62629583500000 0.18750000000000 78.960 > 89 93 Se 0.12500000000000 0.12629583500000 0.68750000000000 78.960 > 89 94 Se 0.62500000000000 0.12629583500000 0.68750000000000 78.960 > 89 95 Se 0.12500000000000 0.62629583500000 0.68750000000000 78.960 > 89 96 Se 0.62500000000000 0.62629583500000 0.68750000000000 78.960 > 89 97 Se 0.12500000000000 0.12370416500000 0.43750000000000 78.960 > 65 98 Se 0.62500000000000 0.12370416500000 0.43750000000000 78.960 > 65 99 Se 0.12500000000000 0.62370416500000 0.43750000000000 78.960 > 65 100 Se 0.62500000000000 0.62370416500000 0.43750000000000 78.960 > 65 101 Se 0.12500000000000 0.12370416500000 0.93750000000000 78.960 > 65 102 Se 0.62500000000000 0.12370416500000 0.93750000000000 78.960 > 65 103 Se 0.12500000000000 0.62370416500000 0.93750000000000 78.960 > 65 104 Se 0.62500000000000 0.62370416500000 0.93750000000000 78.960 > 65 105 Se 0.37370416500000 0.12500000000000 0.31250000000000 78.960 > 73 106 Se 0.87370416500000 0.12500000000000 0.31250000000000 78.960 > 73 107 Se 0.37370416500000 0.62500000000000 0.31250000000000 78.960 > 73 108 Se 0.87370416500000 0.62500000000000 0.31250000000000 78.960 > 73 109 Se 0.37370416500000 0.12500000000000 0.81250000000000 78.960 > 73 110 Se 0.87370416500000 0.12500000000000 0.81250000000000 78.960 > 73 111 Se 0.37370416500000 0.62500000000000 0.81250000000000 78.960 > 73 112 Se 0.87370416500000 0.62500000000000 0.81250000000000 78.960 > 73 113 Se 0.12629583500000 0.37500000000000 0.31250000000000 78.960 > 81 114 Se 0.62629583500000 0.37500000000000 0.31250000000000 78.960 > 81 115 Se 0.12629583500000 0.87500000000000 0.31250000000000 78.960 > 81 116 Se 0.62629583500000 0.87500000000000 0.31250000000000 78.960 > 81 117 Se 0.12629583500000 0.37500000000000 0.81250000000000 78.960 > 81 118 Se 0.62629583500000 0.37500000000000 0.81250000000000 78.960 > 81 119 Se 0.12629583500000 0.87500000000000 0.81250000000000 78.960 > 81 120 Se 0.62629583500000 0.87500000000000 0.81250000000000 78.960 > 81 121 Se 0.37500000000000 0.37629583500000 0.43750000000000 78.960 > 89 122 Se 0.87500000000000 0.37629583500000 0.43750000000000 78.960 > 89 123 Se 0.37500000000000 0.87629583500000 0.43750000000000 78.960 > 89 124 Se 0.87500000000000 0.87629583500000 0.43750000000000 78.960 > 89 125 Se 0.37500000000000 0.37629583500000 0.93750000000000 78.960 > 89 126 Se 0.87500000000000 0.37629583500000 0.93750000000000 78.960 > 89 127 Se 0.37500000000000 0.87629583500000 0.93750000000000 78.960 > 89 128 Se 0.87500000000000 0.87629583500000 0.93750000000000 78.960 > 89 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 8.8011558 0.0000000 0.0000000 0.0000000 8.8011558 0.0000000 0.0000000 0.0000000 8.6944209 -------------------------- Born effective charges -------------------------- 1 Al 2.4489350 0.0739296 0.0000000 -0.0739296 2.4489350 0.0000000 0.0000000 0.0000000 2.5932071 2 Al 2.4489350 -0.0739296 0.0000000 0.0739296 2.4489350 0.0000000 0.0000000 0.0000000 2.5932071 3 Cu 0.8454436 0.0935918 0.0000000 -0.0935918 0.8454436 0.0000000 0.0000000 0.0000000 0.7976449 4 Cu 0.8454436 -0.0935918 0.0000000 0.0935918 0.8454436 0.0000000 0.0000000 0.0000000 0.7976449 5 Se -1.7782216 0.0000000 -0.6631927 0.0000000 -1.5161571 0.0000000 -0.6164929 0.0000000 -1.6954260 6 Se -1.5161571 0.0000000 0.0000000 0.0000000 -1.7782216 -0.6631927 0.0000000 -0.6164929 -1.6954260 7 Se -1.5161571 0.0000000 0.0000000 0.0000000 -1.7782216 0.6631927 0.0000000 0.6164929 -1.6954260 8 Se -1.7782216 0.0000000 0.6631927 0.0000000 -1.5161571 0.0000000 0.6164929 0.0000000 -1.6954260 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000002 (yxz) 0.00000002 (yxz) 0.00000002 (yzx) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 9 90 ] Grid generation matrix: [ 0 9 9 ] [ 9 0 9 ] [ 5 5 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.75, Number of G-points: 297, Lambda: 0.23 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/90) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.797 ( 0.000 0.000 0.000) 0.000 1.797 ( 0.000 -0.000 0.000) 0.000 2.609 ( 0.000 -0.000 0.000) 0.000 2.822 ( -0.000 0.000 0.000) 0.000 3.124 ( -0.000 0.000 0.000) 0.000 3.124 ( -0.000 0.000 0.000) 0.000 5.104 ( -0.000 0.000 0.000) 0.000 5.104 ( 0.000 -0.000 0.000) 0.000 5.479 ( -0.000 0.000 0.000) 0.000 5.600 ( -0.000 0.000 0.000) 0.000 5.761 ( -0.000 0.000 0.000) 0.000 6.054 ( -0.000 0.000 0.000) 0.000 6.054 ( 0.000 0.000 0.000) 0.000 6.100 ( -0.000 0.000 0.000) 0.000 6.147 ( 0.000 -0.000 0.000) 0.000 9.956 ( 0.000 0.000 0.000) 0.000 10.037 ( -0.000 -0.000 0.000) 0.000 10.037 ( 0.000 0.000 0.000) 0.000 10.642 ( 0.000 0.000 0.000) 0.000 10.642 ( 0.000 -0.000 0.000) 0.000 10.841 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/90) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.580 ( 13.593 13.593 0.000) 19.224 0.785 ( 18.793 18.793 0.000) 26.577 1.333 ( 30.622 30.622 -0.000) 43.306 1.835 ( 2.374 2.374 0.000) 3.358 1.905 ( 3.894 3.894 0.000) 5.506 2.573 ( -1.568 -1.568 0.000) 2.218 2.761 ( -2.921 -2.921 0.000) 4.131 3.081 ( -2.541 -2.541 -0.000) 3.594 3.140 ( 0.564 0.564 0.000) 0.798 4.979 ( -4.726 -4.726 0.000) 6.684 5.082 ( -2.204 -2.204 0.000) 3.117 5.560 ( 2.120 2.120 0.000) 2.998 5.643 ( 1.946 1.946 -0.000) 2.752 5.693 ( -2.826 -2.826 0.000) 3.996 6.001 ( -2.087 -2.087 0.000) 2.952 6.015 ( -1.268 -1.268 -0.000) 1.793 6.182 ( 1.371 1.371 0.000) 1.939 6.190 ( 1.616 1.616 0.000) 2.285 9.924 ( -1.251 -1.251 -0.000) 1.769 10.058 ( 0.915 0.915 -0.000) 1.295 10.199 ( 2.110 2.110 0.000) 2.984 10.678 ( 0.659 0.659 0.000) 0.932 10.767 ( -2.175 -2.175 -0.000) 3.076 11.297 ( -1.349 -1.349 -0.000) 1.907 ======================= Grid point 2 (3/90) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.065 ( 10.486 10.486 0.000) 14.829 1.434 ( 11.927 11.927 0.000) 16.868 1.824 ( 1.503 1.503 -0.000) 2.126 1.974 ( -1.225 -1.225 0.000) 1.733 2.479 ( 11.391 11.391 0.000) 16.109 2.533 ( 7.299 7.299 0.000) 10.323 2.583 ( -6.483 -6.483 0.000) 9.168 2.958 ( -0.266 -0.266 0.000) 0.376 3.140 ( -0.936 -0.936 0.000) 1.324 4.818 ( -2.540 -2.540 -0.000) 3.592 4.996 ( -1.587 -1.587 0.000) 2.245 5.504 ( -5.592 -5.592 0.000) 7.909 5.596 ( -0.935 -0.935 0.000) 1.322 5.737 ( 2.430 2.430 0.000) 3.437 5.948 ( -0.347 -0.347 0.000) 0.491 6.054 ( 3.208 3.208 0.000) 4.536 6.214 ( -0.433 -0.433 0.000) 0.613 6.219 ( 0.193 0.193 0.000) 0.273 9.897 ( 0.297 0.297 0.000) 0.421 10.091 ( 0.478 0.478 0.000) 0.676 10.317 ( 3.613 3.613 -0.000) 5.110 10.588 ( -2.415 -2.415 0.000) 3.415 10.824 ( 2.881 2.881 -0.000) 4.074 11.217 ( -2.556 -2.556 -0.000) 3.615 ======================= Grid point 3 (4/90) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.413 ( 6.599 6.599 0.000) 9.332 1.604 ( -1.306 -1.306 0.000) 1.847 1.849 ( -3.583 -3.583 0.000) 5.067 1.904 ( -0.181 -0.181 0.000) 0.256 2.212 ( -11.522 -11.522 0.000) 16.295 2.414 ( -6.965 -6.965 0.000) 9.850 2.622 ( 1.474 1.474 0.000) 2.085 3.057 ( -2.988 -2.988 0.000) 4.226 3.554 ( 19.208 19.208 -0.000) 27.165 4.790 ( 0.519 0.519 0.000) 0.734 4.976 ( 0.443 0.443 0.000) 0.626 5.220 ( -7.809 -7.809 -0.000) 11.044 5.604 ( 1.365 1.365 -0.000) 1.930 5.810 ( 1.146 1.146 -0.000) 1.621 5.976 ( 1.112 1.112 0.000) 1.573 6.167 ( -0.241 -0.241 0.000) 0.341 6.177 ( -0.660 -0.660 0.000) 0.933 6.213 ( 1.461 1.461 -0.000) 2.066 9.951 ( 2.104 2.104 -0.000) 2.975 10.090 ( -0.411 -0.411 0.000) 0.581 10.467 ( 3.479 3.479 0.000) 4.920 10.558 ( 0.606 0.606 0.000) 0.857 10.936 ( 2.591 2.591 0.000) 3.664 11.114 ( -2.157 -2.157 0.000) 3.051 ======================= Grid point 4 (5/90) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.511 ( -1.065 -1.065 0.000) 1.507 1.525 ( -1.828 -1.828 -0.000) 2.585 1.748 ( -4.291 -4.291 0.000) 6.068 1.791 ( -6.232 -6.232 -0.000) 8.814 1.868 ( 4.070 4.070 0.000) 5.756 2.109 ( -6.875 -6.875 0.000) 9.722 2.776 ( 4.273 4.273 0.000) 6.043 2.927 ( -3.388 -3.388 0.000) 4.792 4.229 ( 14.443 14.443 0.000) 20.425 4.697 ( -7.957 -7.957 0.000) 11.253 4.996 ( 0.117 0.117 0.000) 0.165 4.997 ( -1.281 -1.281 0.000) 1.812 5.699 ( 3.135 3.135 0.000) 4.433 5.813 ( -1.690 -1.690 0.000) 2.391 5.994 ( 0.980 0.980 -0.000) 1.385 6.082 ( -2.751 -2.751 -0.000) 3.891 6.217 ( 1.987 1.987 0.000) 2.810 6.265 ( 0.026 0.026 0.000) 0.036 10.030 ( 1.512 1.512 0.000) 2.139 10.069 ( -0.620 -0.620 0.000) 0.876 10.564 ( 1.313 1.313 -0.000) 1.857 10.584 ( 0.223 0.223 0.000) 0.315 11.025 ( 1.661 1.661 -0.000) 2.349 11.064 ( -0.599 -0.599 0.000) 0.847 ======================= Grid point 9 (6/90) ======================= q-point: ( 0.21 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.962 ( 0.000 21.039 -0.660) 21.049 1.171 ( 0.000 18.583 13.656) 23.061 1.807 ( 0.000 11.643 4.453) 12.465 1.943 ( 0.000 5.139 0.570) 5.170 2.033 ( 0.000 23.793 10.873) 26.160 2.554 ( -0.000 0.552 2.871) 2.924 2.688 ( 0.000 -2.788 -3.336) 4.348 3.080 ( 0.000 0.084 -2.165) 2.167 3.111 ( 0.000 0.607 -1.848) 1.945 4.867 ( -0.000 -9.335 -0.554) 9.351 5.067 ( -0.000 -3.156 1.575) 3.527 5.470 ( 0.000 -4.395 -9.270) 10.259 5.662 ( -0.000 0.464 1.648) 1.712 5.707 ( 0.000 3.525 1.731) 3.927 5.979 ( 0.000 -0.079 -0.182) 0.199 6.050 ( -0.000 -3.010 -0.773) 3.108 6.136 ( -0.000 0.201 2.315) 2.323 6.207 ( 0.000 0.639 -0.344) 0.726 9.962 ( -0.000 -3.769 5.751) 6.877 10.027 ( 0.000 0.069 -1.260) 1.262 10.285 ( 0.000 3.517 2.005) 4.048 10.672 ( -0.000 -7.042 0.375) 7.052 10.714 ( -0.000 0.324 3.849) 3.863 11.314 ( 0.000 2.876 -3.130) 4.251 ======================= Grid point 10 (7/90) ======================= q-point: ( 0.21 -0.01 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.412 ( 3.278 13.273 -0.964) 13.706 1.447 ( -1.018 15.701 4.320) 16.316 1.858 ( -1.778 0.536 -0.012) 1.857 1.994 ( -2.237 1.466 0.773) 2.784 2.416 ( -1.128 3.068 -6.094) 6.915 2.599 ( -4.472 -2.144 0.048) 4.960 2.832 ( 1.682 9.395 10.263) 14.015 3.094 ( 3.354 8.838 4.980) 10.685 3.137 ( 1.104 4.397 0.711) 4.589 4.698 ( 2.131 -8.234 -3.163) 9.074 4.972 ( -1.099 -3.675 1.595) 4.154 5.347 ( -2.463 -5.281 -8.728) 10.494 5.651 ( 0.039 -1.840 4.689) 5.037 5.785 ( 0.097 3.668 0.366) 3.687 5.960 ( -0.272 -1.927 -0.855) 2.126 6.032 ( 0.828 3.035 -1.420) 3.452 6.158 ( 2.066 -1.706 1.018) 2.866 6.222 ( 0.738 -0.122 0.301) 0.807 9.907 ( 0.958 -1.480 3.405) 3.834 10.043 ( 1.606 -0.722 -0.798) 1.933 10.375 ( 0.139 4.269 -1.062) 4.402 10.555 ( 0.676 -2.799 1.554) 3.272 10.751 ( 3.799 -1.316 1.312) 4.229 11.309 ( -4.425 1.612 -0.844) 4.785 ======================= Grid point 11 (8/90) ======================= q-point: ( 0.21 -0.01 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.580 ( -2.067 4.542 2.323) 5.505 1.648 ( -1.329 3.096 -0.166) 3.373 1.814 ( -1.001 -1.099 1.537) 2.138 2.000 ( -4.521 4.546 -0.962) 6.483 2.287 ( -8.664 -6.055 -1.077) 10.625 2.457 ( -7.340 1.725 -3.573) 8.344 2.687 ( -7.587 -1.799 4.579) 9.042 3.032 ( -3.546 -3.706 -2.387) 5.657 3.773 ( 12.373 20.756 10.418) 26.314 4.652 ( 6.364 -5.409 -6.081) 10.331 4.921 ( 1.561 -1.856 1.521) 2.863 5.148 ( -5.408 -6.738 -4.232) 9.620 5.641 ( 1.293 0.532 3.806) 4.055 5.834 ( -0.575 1.816 -0.230) 1.918 5.959 ( 1.129 -0.743 -1.555) 2.060 6.094 ( -0.318 0.735 -2.734) 2.849 6.144 ( 1.432 -1.438 -0.415) 2.072 6.253 ( 2.131 0.558 2.719) 3.500 9.947 ( 2.636 1.109 1.453) 3.208 10.048 ( 1.218 -1.481 -0.465) 1.973 10.452 ( 2.876 1.007 -1.602) 3.443 10.596 ( 0.461 3.141 2.443) 4.006 10.815 ( 5.740 -0.911 -1.712) 6.059 11.226 ( -5.992 1.055 -0.109) 6.085 ======================= Grid point 12 (9/90) ======================= q-point: ( 0.21 -0.01 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.527 ( -1.023 -2.030 0.692) 2.377 1.621 ( -4.672 -0.881 -0.030) 4.755 1.768 ( -1.834 0.236 3.226) 3.719 1.890 ( -6.910 -0.357 -0.297) 6.925 2.100 ( -6.020 6.276 3.685) 9.445 2.273 ( -10.957 1.457 2.353) 11.301 2.705 ( 3.191 4.194 -3.079) 6.103 2.869 ( -3.966 -4.455 -3.358) 6.845 4.340 ( 9.458 13.925 4.952) 17.547 4.660 ( 1.026 -5.274 -4.500) 7.009 4.860 ( -2.158 -6.791 -1.576) 7.298 4.965 ( 1.917 -2.702 1.788) 3.764 5.721 ( 2.795 2.785 1.973) 4.411 5.828 ( -1.936 -1.385 0.992) 2.579 5.943 ( 0.481 -0.493 -3.880) 3.940 6.045 ( -1.802 -1.253 -1.728) 2.794 6.200 ( 2.723 0.424 -0.153) 2.760 6.294 ( 0.879 -0.116 2.671) 2.814 10.015 ( 1.893 0.403 0.662) 2.045 10.041 ( 0.834 -1.330 0.076) 1.572 10.511 ( 2.172 -0.802 -2.698) 3.555 10.643 ( 0.081 1.233 3.404) 3.622 10.947 ( 4.226 2.324 -3.723) 6.093 11.126 ( -4.584 -0.009 0.156) 4.587 ======================= Grid point 17 (10/90) ======================= q-point: ( 0.21 -0.01 -0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.753 ( -14.037 14.037 5.610) 20.629 0.758 ( -9.619 9.619 16.665) 21.512 1.599 ( -20.640 20.640 18.849) 34.746 1.861 ( -6.341 6.341 4.445) 10.009 1.900 ( -3.700 3.700 -0.583) 5.264 2.573 ( 0.657 -0.657 0.576) 1.093 2.722 ( 2.426 -2.426 -4.053) 5.310 3.058 ( 1.507 -1.507 -2.664) 3.411 3.113 ( -1.198 1.198 -3.170) 3.594 4.993 ( 4.685 -4.685 1.558) 6.806 5.079 ( 2.261 -2.261 -0.252) 3.208 5.511 ( 1.448 -1.448 -6.918) 7.215 5.662 ( -1.111 1.111 -1.337) 2.063 5.663 ( -1.683 1.683 2.200) 3.241 6.013 ( 2.057 -2.057 0.801) 3.018 6.018 ( 1.416 -1.416 0.221) 2.015 6.183 ( -1.000 1.000 -0.673) 1.566 6.197 ( -0.976 0.976 1.330) 1.917 10.000 ( 1.679 -1.679 3.753) 4.441 10.041 ( -1.098 1.098 -1.849) 2.415 10.257 ( 2.125 -2.125 7.827) 8.384 10.719 ( 0.685 -0.685 3.997) 4.113 10.774 ( 1.263 -1.263 1.008) 2.052 11.237 ( -1.721 1.721 -4.684) 5.279 ======================= Grid point 18 (11/90) ======================= q-point: ( 0.42 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.584 ( 0.000 9.862 -0.440) 9.872 1.754 ( -0.000 -1.377 2.381) 2.750 1.895 ( -0.000 1.338 3.076) 3.354 2.173 ( -0.000 3.391 6.521) 7.350 2.342 ( 0.000 -0.028 -7.360) 7.360 2.649 ( 0.000 0.918 -0.303) 0.967 2.984 ( -0.000 -1.918 0.487) 1.978 3.078 ( 0.000 0.291 -1.294) 1.327 3.663 ( 0.000 23.249 12.392) 26.345 4.310 ( -0.000 -15.498 -8.994) 17.919 4.938 ( -0.000 -3.220 1.816) 3.697 5.183 ( 0.000 -0.929 -4.320) 4.419 5.684 ( -0.000 -0.805 2.194) 2.337 5.829 ( 0.000 0.649 -1.546) 1.677 5.912 ( -0.000 -0.093 0.697) 0.703 6.074 ( 0.000 1.940 -0.301) 1.963 6.119 ( -0.000 -1.856 0.523) 1.929 6.213 ( 0.000 0.148 0.066) 0.162 9.914 ( -0.000 -1.150 1.652) 2.013 10.007 ( 0.000 -0.149 -0.464) 0.487 10.363 ( -0.000 -1.322 -0.524) 1.422 10.586 ( 0.000 3.674 0.258) 3.683 10.705 ( -0.000 -2.753 1.349) 3.066 11.365 ( 0.000 0.790 -0.517) 0.945 ======================= Grid point 19 (12/90) ======================= q-point: (-0.58 -0.02 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.573 ( -0.461 -8.306 0.495) 8.333 1.746 ( -2.169 2.331 -0.418) 3.212 1.898 ( -1.720 -0.648 1.246) 2.221 2.153 ( -6.654 -2.154 -0.438) 7.008 2.290 ( -2.062 0.525 -3.030) 3.702 2.590 ( -5.275 -0.464 -0.362) 5.307 2.902 ( -4.523 -0.114 4.474) 6.364 3.020 ( -3.890 -1.688 0.171) 4.244 4.009 ( 9.308 -9.547 -10.777) 17.144 4.234 ( 5.594 12.668 3.769) 14.352 4.916 ( 1.890 -0.857 5.426) 5.809 5.116 ( -5.086 -1.120 -1.938) 5.557 5.683 ( 1.410 -0.044 3.057) 3.367 5.841 ( 0.405 0.299 -1.960) 2.024 5.921 ( -0.700 0.792 -0.817) 1.336 6.068 ( 0.012 -2.656 0.132) 2.659 6.125 ( 0.234 2.193 -0.083) 2.207 6.238 ( 2.154 0.044 0.235) 2.167 9.948 ( 1.767 2.014 0.169) 2.684 10.005 ( 0.584 -0.543 0.365) 0.877 10.384 ( 1.854 0.636 -0.700) 2.081 10.621 ( 2.195 -2.542 -0.345) 3.376 10.741 ( 1.263 5.593 -1.863) 6.029 11.326 ( -3.713 -0.692 -0.449) 3.804 ======================= Grid point 20 (13/90) ======================= q-point: (-0.58 -0.02 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.434 ( 2.384 -5.519 -1.863) 6.294 1.600 ( -5.302 -6.583 -5.322) 9.988 1.833 ( -1.053 -1.348 -0.095) 1.713 1.956 ( -3.851 -1.006 -2.156) 4.526 2.261 ( -3.122 0.227 -0.628) 3.193 2.525 ( -2.787 3.137 1.227) 4.372 2.831 ( -4.294 1.952 2.405) 5.294 2.924 ( -3.771 1.126 5.789) 7.000 3.996 ( 15.150 -14.774 -17.169) 27.250 4.626 ( 4.003 13.438 3.691) 14.499 4.923 ( -7.219 -2.381 -0.075) 7.602 4.959 ( -0.140 -0.837 9.201) 9.240 5.744 ( 2.686 1.598 1.151) 3.331 5.828 ( -0.950 -1.952 -1.533) 2.658 5.916 ( -1.496 1.565 -0.269) 2.182 6.020 ( -0.078 -1.421 -0.941) 1.707 6.167 ( 0.658 0.651 0.083) 0.929 6.281 ( 2.241 -0.751 0.620) 2.443 10.005 ( 0.930 0.259 0.075) 0.968 10.018 ( 0.906 0.057 1.631) 1.866 10.404 ( 0.591 -0.798 -3.143) 3.296 10.647 ( 2.365 -0.373 0.218) 2.404 10.899 ( 1.655 5.256 -4.274) 6.974 11.215 ( -4.448 -0.880 -0.339) 4.547 ======================= Grid point 24 (14/90) ======================= q-point: ( 0.42 -0.02 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.364 ( -13.385 3.811 -1.116) 13.961 1.595 ( -11.093 -6.139 8.744) 15.402 1.859 ( -1.281 -1.936 0.118) 2.325 2.021 ( -3.967 -4.750 2.197) 6.567 2.327 ( -0.663 -1.134 -3.611) 3.843 2.592 ( 0.582 -2.706 -0.881) 2.905 2.939 ( -0.130 -4.192 1.679) 4.518 3.070 ( 0.594 -0.574 -4.377) 4.454 3.348 ( -20.903 13.665 17.777) 30.654 4.631 ( 12.422 2.453 -3.895) 13.248 4.999 ( 2.682 -2.163 0.587) 3.495 5.178 ( 2.309 -2.701 -9.100) 9.769 5.707 ( 0.425 1.347 0.961) 1.708 5.801 ( -1.728 -0.232 1.713) 2.444 5.939 ( 1.782 0.148 -0.851) 1.980 6.020 ( -2.024 -0.895 0.017) 2.214 6.167 ( 1.504 0.467 -0.082) 1.577 6.230 ( -0.355 2.207 0.470) 2.284 9.970 ( 2.560 0.356 2.770) 3.788 10.023 ( 0.335 1.453 -1.379) 2.031 10.366 ( -2.163 -0.286 0.640) 2.273 10.585 ( 2.252 1.675 1.527) 3.195 10.791 ( 3.269 2.380 3.094) 5.092 11.295 ( -2.057 -3.551 -0.442) 4.127 ======================= Grid point 25 (15/90) ======================= q-point: ( 0.42 -0.02 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.271 ( -8.829 8.829 0.467) 12.495 1.315 ( -5.399 5.399 10.385) 12.890 1.805 ( -0.636 0.636 -0.046) 0.900 1.937 ( 0.934 -0.934 -0.712) 1.500 2.290 ( 0.272 -0.272 -2.460) 2.490 2.587 ( 2.033 -2.033 -0.610) 2.939 2.890 ( 2.678 -2.678 1.232) 3.983 3.070 ( 0.747 -0.747 -5.036) 5.146 3.295 ( -18.647 18.647 19.916) 33.046 4.843 ( 4.033 -4.033 1.355) 5.862 4.936 ( 3.415 -3.415 -2.347) 5.370 5.185 ( 2.820 -2.820 -12.237) 12.870 5.747 ( -0.661 0.661 2.608) 2.770 5.762 ( -1.065 1.065 1.224) 1.941 5.965 ( 0.685 -0.685 -2.058) 2.274 5.982 ( 0.112 -0.112 1.322) 1.331 6.184 ( -0.013 0.013 -1.090) 1.090 6.259 ( -1.379 1.379 0.666) 2.060 10.001 ( 0.781 -0.781 2.075) 2.350 10.048 ( -0.841 0.841 -2.192) 2.494 10.329 ( -0.776 0.776 2.976) 3.172 10.642 ( 1.444 -1.444 1.667) 2.636 10.877 ( -0.324 0.324 3.798) 3.826 11.209 ( 1.062 -1.062 -0.091) 1.504 ======================= Grid point 27 (16/90) ======================= q-point: (-0.37 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.324 ( -0.000 -14.843 -0.740) 14.862 1.668 ( 0.000 -8.904 -8.629) 12.399 1.883 ( -0.000 -1.182 0.031) 1.182 2.085 ( -0.000 -5.374 -5.003) 7.342 2.332 ( -0.000 -1.433 4.739) 4.951 2.620 ( -0.000 -1.489 1.795) 2.332 2.980 ( 0.000 -4.841 -4.753) 6.784 3.066 ( -0.000 -0.556 4.209) 4.246 3.201 ( -0.000 -19.840 -13.551) 24.026 4.605 ( 0.000 13.848 3.720) 14.339 5.019 ( 0.000 4.451 0.384) 4.467 5.210 ( -0.000 1.848 7.595) 7.817 5.691 ( -0.000 -0.252 -0.117) 0.277 5.804 ( 0.000 -1.615 -1.960) 2.539 5.938 ( 0.000 2.018 0.573) 2.098 6.034 ( -0.000 -1.378 -0.186) 1.391 6.159 ( 0.000 1.810 -1.043) 2.089 6.205 ( -0.000 -0.748 0.355) 0.828 9.968 ( 0.000 3.781 -3.096) 4.887 10.005 ( -0.000 -0.303 1.333) 1.367 10.372 ( -0.000 -1.276 -0.885) 1.553 10.566 ( 0.000 3.224 -1.129) 3.415 10.765 ( 0.000 2.754 -3.740) 4.645 11.333 ( -0.000 -2.376 0.883) 2.534 ======================= Grid point 28 (17/90) ======================= q-point: (-0.37 -0.03 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.111 ( 6.388 -10.090 -7.136) 13.912 1.333 ( -6.186 -14.164 -13.991) 20.848 1.813 ( -1.300 -2.850 0.022) 3.133 1.953 ( -0.553 -3.214 0.277) 3.273 2.276 ( 2.322 -5.183 -0.418) 5.695 2.607 ( -0.295 0.855 3.567) 3.679 2.854 ( 9.462 -11.554 -15.393) 21.447 3.023 ( 3.398 -6.111 -1.954) 7.260 3.066 ( 1.212 -1.934 4.918) 5.422 4.863 ( 0.115 10.609 -0.269) 10.613 5.044 ( -4.956 1.698 -0.616) 5.275 5.236 ( -2.191 3.396 13.394) 13.990 5.704 ( 2.424 -0.711 -0.850) 2.666 5.760 ( -0.204 -2.490 -3.031) 3.928 5.974 ( -0.108 1.747 0.285) 1.774 6.009 ( -2.131 0.711 -0.405) 2.283 6.178 ( 0.458 -0.356 0.727) 0.930 6.224 ( 1.970 -0.224 -0.363) 2.015 10.004 ( 0.691 0.370 0.609) 0.993 10.029 ( 0.474 -0.174 0.750) 0.904 10.347 ( -2.116 1.846 -6.371) 6.963 10.669 ( -1.037 5.058 -0.763) 5.219 10.842 ( 2.549 1.751 -5.676) 6.464 11.244 ( -1.930 -3.052 1.009) 3.749 ======================= Grid point 31 (18/90) ======================= q-point: (-0.37 -0.03 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.591 ( 8.142 0.681 1.143) 8.250 1.722 ( 0.197 -2.981 -2.400) 3.832 1.876 ( 1.681 -1.671 -2.660) 3.563 2.116 ( 4.885 -5.305 -3.392) 7.969 2.311 ( -1.943 -2.668 4.925) 5.929 2.589 ( 0.254 -5.847 0.139) 5.855 2.921 ( -1.463 -5.814 -2.066) 6.341 3.049 ( -1.285 -2.891 2.596) 4.092 3.770 ( 20.398 9.728 -13.356) 26.251 4.370 ( -13.428 5.676 9.123) 17.197 4.947 ( -2.200 0.716 -2.013) 3.067 5.142 ( -1.440 -3.764 4.815) 6.279 5.692 ( -0.816 0.765 -2.518) 2.755 5.831 ( 0.996 0.068 1.097) 1.483 5.914 ( -0.447 0.242 0.189) 0.543 6.073 ( 2.786 -0.150 0.487) 2.833 6.124 ( -2.590 0.388 -0.118) 2.621 6.235 ( 0.197 2.123 -0.550) 2.202 9.933 ( -0.703 1.827 -1.660) 2.567 10.015 ( -0.462 0.781 0.653) 1.118 10.383 ( -0.305 1.755 0.629) 1.889 10.608 ( 3.805 2.097 -1.056) 4.471 10.719 ( -3.459 1.568 -0.490) 3.830 11.324 ( 0.795 -3.846 0.317) 3.940 ======================= Grid point 32 (19/90) ======================= q-point: ( 0.63 -0.03 -0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.567 ( -6.364 0.037 -2.147) 6.716 1.686 ( -0.518 -3.770 1.835) 4.225 1.857 ( -0.909 -1.938 -1.030) 2.375 1.992 ( -2.533 -7.937 1.578) 8.480 2.244 ( 1.652 -3.175 0.170) 3.583 2.452 ( 3.207 -7.778 1.552) 8.555 2.784 ( 2.128 -6.681 -4.002) 8.073 2.922 ( -1.185 -5.629 0.667) 5.791 4.218 ( -2.277 10.498 5.496) 12.067 4.389 ( 5.021 9.378 -0.798) 10.667 4.960 ( -0.252 2.014 -3.813) 4.319 4.991 ( -3.122 -6.817 0.682) 7.529 5.718 ( 0.931 1.993 -2.307) 3.187 5.849 ( 0.123 0.298 1.623) 1.654 5.900 ( -0.243 -1.358 0.651) 1.526 6.056 ( -1.754 -1.553 0.719) 2.451 6.145 ( 1.286 2.117 0.008) 2.477 6.290 ( -0.104 2.618 -0.769) 2.730 9.990 ( 0.971 2.227 -0.430) 2.467 10.021 ( -0.466 0.998 -0.291) 1.139 10.426 ( -0.877 2.255 1.181) 2.692 10.673 ( -1.691 2.265 -1.450) 3.177 10.788 ( 4.845 3.648 3.187) 6.851 11.229 ( -0.340 -5.496 0.338) 5.517 ======================= Grid point 33 (20/90) ======================= q-point: ( 0.63 -0.03 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.496 ( -3.910 3.910 -2.635) 6.126 1.555 ( -1.039 1.039 3.054) 3.389 1.822 ( 0.160 -0.160 -1.108) 1.131 1.903 ( 1.951 -1.951 2.389) 3.650 2.189 ( 3.478 -3.478 0.429) 4.937 2.442 ( 5.731 -5.731 -1.245) 8.201 2.748 ( 3.861 -3.861 3.014) 6.237 2.839 ( 4.053 -4.053 -5.220) 7.753 4.267 ( -11.480 11.480 13.946) 21.403 4.692 ( 2.916 -2.916 -3.137) 5.182 4.770 ( 0.842 -0.842 -3.919) 4.096 4.986 ( -0.986 0.986 -4.749) 4.949 5.787 ( -0.294 0.294 -0.660) 0.780 5.812 ( -0.711 0.711 0.872) 1.331 5.889 ( 1.147 -1.147 -0.104) 1.625 6.015 ( 0.375 -0.375 1.253) 1.360 6.186 ( -1.116 1.116 0.152) 1.586 6.317 ( -1.181 1.181 -0.947) 1.919 10.022 ( -0.710 0.710 0.234) 1.031 10.032 ( -0.433 0.433 -1.477) 1.599 10.432 ( -2.082 2.082 2.108) 3.622 10.688 ( -1.430 1.430 -0.592) 2.107 10.907 ( 1.030 -1.030 3.788) 4.058 11.144 ( 2.114 -2.114 0.130) 2.993 ======================= Grid point 36 (21/90) ======================= q-point: (-0.16 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.571 ( -0.000 -14.603 -13.300) 19.752 0.782 ( 0.000 -19.281 -19.651) 27.530 1.267 ( -0.000 -31.622 -29.536) 43.270 1.834 ( -0.000 -3.800 -0.086) 3.801 1.843 ( -0.000 -4.406 0.033) 4.406 2.581 ( 0.000 1.957 0.348) 1.987 2.748 ( -0.000 2.724 4.566) 5.317 3.081 ( -0.000 0.003 3.936) 3.936 3.093 ( -0.000 -1.075 3.843) 3.991 5.036 ( 0.000 6.973 -0.886) 7.029 5.109 ( 0.000 1.027 -0.431) 1.114 5.517 ( -0.000 -0.352 3.394) 3.412 5.646 ( 0.000 -1.742 -1.984) 2.640 5.654 ( -0.000 -0.071 4.351) 4.351 6.011 ( 0.000 2.711 -0.468) 2.751 6.080 ( -0.000 -1.275 1.750) 2.165 6.146 ( 0.000 2.532 -2.497) 3.556 6.193 ( 0.000 -0.711 -1.171) 1.370 10.015 ( 0.000 0.578 -0.017) 0.578 10.025 ( -0.000 -0.171 0.470) 0.500 10.314 ( 0.000 9.503 -13.690) 16.665 10.704 ( 0.000 -0.522 -5.283) 5.309 10.794 ( 0.000 4.641 -0.173) 4.644 11.215 ( -0.000 -8.793 7.531) 11.577 ======================= Grid point 38 (22/90) ======================= q-point: (-0.16 -0.04 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.075 ( 19.655 3.017 -3.885) 20.261 1.100 ( 17.517 4.807 -3.612) 18.520 1.811 ( 4.118 -0.322 -0.433) 4.153 1.963 ( 2.297 0.895 0.630) 2.545 2.203 ( 20.443 12.720 -8.514) 25.538 2.590 ( 4.666 4.772 -8.233) 10.598 2.663 ( -2.930 -2.398 2.121) 4.340 3.030 ( -0.851 -3.334 0.392) 3.463 3.131 ( 0.434 0.647 1.941) 2.091 4.861 ( -7.843 -0.822 -0.076) 7.887 5.033 ( -2.502 -2.924 -0.348) 3.864 5.448 ( -4.478 -2.155 9.664) 10.867 5.677 ( -0.259 0.927 -2.761) 2.924 5.715 ( 3.196 0.794 -1.515) 3.625 5.981 ( 0.097 -0.524 0.084) 0.540 6.004 ( -0.937 -1.702 0.151) 1.949 6.182 ( -0.648 2.525 -0.316) 2.626 6.218 ( 0.618 0.869 -0.028) 1.067 9.952 ( -2.717 -0.778 -5.048) 5.785 10.051 ( -0.035 1.895 1.232) 2.261 10.281 ( 3.899 0.079 -1.123) 4.058 10.648 ( -5.176 -1.817 -1.340) 5.647 10.766 ( -0.228 3.929 -2.582) 4.707 11.273 ( 1.852 -3.370 1.904) 4.291 ======================= Grid point 39 (23/90) ======================= q-point: (-0.16 -0.04 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.377 ( 12.921 -0.174 -4.753) 13.768 1.560 ( 7.432 5.308 4.117) 10.018 1.838 ( 0.509 0.399 1.248) 1.405 1.933 ( 0.320 -3.828 0.946) 3.956 2.381 ( -0.399 -2.052 7.058) 7.361 2.470 ( -5.409 -8.186 -2.123) 10.039 2.751 ( -3.835 -7.392 -5.046) 9.737 3.094 ( -2.419 -2.411 1.887) 3.902 3.351 ( 20.837 16.526 -15.003) 30.535 4.748 ( -4.366 2.438 1.960) 5.371 4.949 ( -1.119 -0.919 1.227) 1.898 5.278 ( -6.057 -4.414 7.464) 10.577 5.648 ( -1.176 -0.211 -5.145) 5.282 5.790 ( 2.446 0.488 -0.007) 2.494 5.963 ( 0.288 0.735 -0.478) 0.923 6.060 ( 2.131 1.494 4.640) 5.320 6.182 ( -1.741 0.215 0.372) 1.793 6.246 ( 0.172 1.571 -2.461) 2.925 9.934 ( 0.206 1.619 -2.561) 3.036 10.074 ( -0.982 1.170 0.887) 1.766 10.393 ( 4.491 1.876 1.462) 5.082 10.570 ( -0.848 0.804 -2.435) 2.700 10.844 ( -1.049 4.856 0.225) 4.973 11.204 ( 0.775 -5.413 -0.156) 5.470 ======================= Grid point 40 (24/90) ======================= q-point: (-0.16 -0.04 0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.545 ( 2.763 -1.210 -1.764) 3.494 1.612 ( 0.137 -1.985 -2.126) 2.912 1.793 ( -1.283 -0.785 -1.296) 1.986 1.883 ( 0.199 -6.391 1.434) 6.553 2.091 ( -6.256 -10.248 -7.021) 13.909 2.287 ( -2.548 -9.436 1.287) 9.858 2.625 ( 3.195 1.485 4.081) 5.391 2.956 ( -4.139 -3.915 3.773) 6.833 4.036 ( 16.149 13.492 -9.933) 23.270 4.747 ( -3.039 1.903 3.448) 4.975 4.943 ( -1.050 0.844 2.104) 2.498 5.047 ( -6.015 -4.174 1.631) 7.500 5.673 ( 1.883 1.966 -3.109) 4.133 5.829 ( 0.922 -0.035 0.103) 0.928 5.969 ( -1.579 -0.157 1.660) 2.296 6.069 ( -0.825 -1.976 4.758) 5.217 6.185 ( 0.716 2.603 -0.839) 2.827 6.290 ( 0.459 1.296 -3.014) 3.313 9.998 ( 1.242 2.286 -0.992) 2.784 10.066 ( -1.165 0.477 0.476) 1.346 10.508 ( 1.651 2.669 1.827) 3.631 10.605 ( 1.733 0.262 -2.852) 3.347 10.929 ( -0.224 5.188 2.283) 5.673 11.116 ( 0.845 -4.481 -0.121) 4.561 ======================= Grid point 41 (25/90) ======================= q-point: (-0.16 -0.04 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.523 ( -0.721 0.721 -3.119) 3.282 1.559 ( 1.188 -1.188 -1.837) 2.490 1.748 ( 0.398 -0.398 -3.153) 3.202 1.784 ( 2.313 -2.313 -3.973) 5.147 2.023 ( 3.460 -3.460 -0.537) 4.923 2.076 ( 5.767 -5.767 -5.169) 9.656 2.786 ( -0.234 0.234 6.412) 6.421 2.790 ( -0.065 0.065 5.703) 5.704 4.524 ( -0.004 0.004 -2.378) 2.378 4.542 ( 1.059 -1.059 -3.703) 3.994 4.910 ( -4.140 4.140 4.132) 7.166 4.990 ( -0.196 0.196 0.046) 0.281 5.775 ( -0.112 0.112 -1.315) 1.324 5.782 ( 0.191 -0.191 -1.981) 1.999 5.961 ( -1.005 1.005 4.799) 5.005 6.010 ( 1.153 -1.153 2.840) 3.275 6.248 ( -1.651 1.651 -1.167) 2.610 6.295 ( 0.453 -0.453 -2.751) 2.825 10.045 ( -0.686 0.686 -0.070) 0.973 10.051 ( -0.509 0.509 -0.177) 0.742 10.550 ( -1.711 1.711 1.391) 2.791 10.626 ( 1.785 -1.785 -2.258) 3.387 11.005 ( -1.458 1.458 2.997) 3.638 11.066 ( 1.441 -1.441 -0.061) 2.039 ======================= Grid point 46 (26/90) ======================= q-point: ( 0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.517 ( 0.000 25.476 -0.000) 25.476 0.543 ( 0.000 25.881 -0.000) 25.881 0.901 ( 0.000 44.194 -0.000) 44.194 1.834 ( 0.000 3.477 -0.000) 3.477 1.842 ( 0.000 4.222 -0.000) 4.222 2.586 ( -0.000 -2.177 0.000) 2.177 2.791 ( -0.000 -2.949 0.000) 2.949 3.115 ( -0.000 -0.773 0.000) 0.773 3.129 ( -0.000 -0.177 0.000) 0.177 5.026 ( -0.000 -6.665 0.000) 6.665 5.112 ( -0.000 -2.109 0.000) 2.109 5.530 ( 0.000 3.808 -0.000) 3.808 5.622 ( 0.000 1.948 -0.000) 1.948 5.725 ( -0.000 -3.305 0.000) 3.305 6.003 ( -0.000 -2.758 0.000) 2.758 6.105 ( 0.000 0.422 -0.000) 0.422 6.105 ( -0.000 -1.286 0.000) 1.286 6.174 ( 0.000 2.291 -0.000) 2.291 9.936 ( -0.000 -1.858 0.000) 1.858 10.039 ( 0.000 0.138 -0.000) 0.138 10.187 ( 0.000 3.084 -0.000) 3.084 10.654 ( 0.000 1.052 -0.000) 1.052 10.792 ( -0.000 -4.695 0.000) 4.695 11.331 ( 0.000 0.700 -0.000) 0.700 ======================= Grid point 47 (27/90) ======================= q-point: ( 0.06 -0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.970 ( -1.311 21.469 0.000) 21.509 1.161 ( 13.599 17.862 0.000) 22.450 1.800 ( 2.168 7.818 0.000) 8.113 1.970 ( 1.487 2.098 0.000) 2.571 2.083 ( 17.136 28.588 0.000) 33.330 2.532 ( -0.594 -1.919 -0.000) 2.009 2.685 ( -3.477 -4.267 -0.000) 5.504 3.032 ( -4.681 -1.933 0.000) 5.064 3.146 ( 0.468 -0.000 -0.000) 0.468 4.860 ( -1.433 -6.552 -0.000) 6.707 5.031 ( -1.727 -3.081 -0.000) 3.532 5.571 ( -1.471 -2.521 -0.000) 2.919 5.614 ( -0.308 -3.342 -0.000) 3.356 5.704 ( 0.659 3.521 0.000) 3.582 5.978 ( -1.918 0.284 0.000) 1.939 6.009 ( 0.245 0.298 0.000) 0.386 6.176 ( 3.284 -1.178 -0.000) 3.488 6.220 ( 0.543 0.699 0.000) 0.885 9.893 ( 0.086 -1.510 -0.000) 1.513 10.063 ( 1.908 -0.299 -0.000) 1.932 10.276 ( 0.627 5.190 0.000) 5.228 10.633 ( -1.993 -4.758 -0.000) 5.158 10.744 ( 4.432 -0.068 -0.000) 4.433 11.295 ( -4.450 0.803 0.000) 4.522 ======================= Grid point 48 (28/90) ======================= q-point: ( 0.06 -0.06 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.331 ( 0.987 14.380 0.000) 14.414 1.596 ( 3.307 4.145 0.000) 5.303 1.854 ( 1.275 -0.604 -0.000) 1.411 1.947 ( -2.981 0.777 0.000) 3.081 2.434 ( -9.670 -7.618 0.000) 12.310 2.503 ( -1.909 0.382 0.000) 1.946 2.672 ( -5.202 -1.259 0.000) 5.352 3.109 ( -1.711 -1.765 -0.000) 2.458 3.198 ( 14.614 21.751 0.000) 26.204 4.766 ( 1.738 -2.613 -0.000) 3.138 4.962 ( 0.675 -2.087 -0.000) 2.194 5.361 ( -6.031 -8.166 -0.000) 10.152 5.586 ( 0.492 0.042 -0.000) 0.493 5.791 ( 0.740 2.696 0.000) 2.795 5.957 ( 0.418 0.927 0.000) 1.017 6.121 ( 3.524 2.955 -0.000) 4.599 6.182 ( 1.106 -1.927 -0.000) 2.222 6.211 ( -0.747 -1.124 -0.000) 1.350 9.908 ( 2.079 0.893 -0.000) 2.263 10.082 ( 1.188 -1.150 -0.000) 1.654 10.409 ( 2.031 4.951 0.000) 5.352 10.547 ( 0.540 -1.202 -0.000) 1.318 10.847 ( 5.578 -0.439 -0.000) 5.595 11.202 ( -5.868 0.805 0.000) 5.923 ======================= Grid point 49 (29/90) ======================= q-point: ( 0.06 -0.06 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.525 ( -0.918 1.898 0.000) 2.109 1.590 ( -3.640 1.151 0.000) 3.818 1.781 ( -0.305 -2.646 -0.000) 2.663 1.906 ( -6.500 2.071 0.000) 6.822 2.010 ( -13.477 -7.898 0.000) 15.621 2.293 ( -11.081 -4.086 0.000) 11.810 2.680 ( 4.859 3.334 -0.000) 5.893 2.990 ( -3.136 -3.794 -0.000) 4.922 3.937 ( 14.411 18.661 0.000) 23.578 4.778 ( 0.359 -2.045 -0.000) 2.077 4.964 ( 2.576 -2.052 -0.000) 3.293 5.064 ( -5.498 -7.322 -0.000) 9.156 5.643 ( 2.408 2.549 0.000) 3.506 5.830 ( -0.243 0.508 0.000) 0.564 5.986 ( 0.224 -0.200 -0.000) 0.300 6.123 ( -0.909 -3.034 -0.000) 3.167 6.184 ( 0.808 1.056 0.000) 1.330 6.245 ( 1.952 1.173 -0.000) 2.277 9.988 ( 2.562 1.515 -0.000) 2.976 10.071 ( 0.462 -1.383 -0.000) 1.458 10.530 ( 2.365 2.192 -0.000) 3.224 10.575 ( 0.515 1.208 0.000) 1.313 10.952 ( 5.297 0.208 -0.000) 5.301 11.115 ( -4.460 1.114 0.000) 4.597 ======================= Grid point 50 (30/90) ======================= q-point: ( 0.06 -0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.516 ( -2.238 0.913 -0.000) 2.418 1.516 ( -0.913 2.238 0.000) 2.418 1.724 ( -3.337 -0.915 0.000) 3.461 1.724 ( 0.915 3.337 0.000) 3.461 2.028 ( -10.411 -1.179 0.000) 10.478 2.028 ( 1.179 10.411 0.000) 10.478 2.846 ( -2.873 -4.749 -0.000) 5.551 2.846 ( 4.749 2.873 -0.000) 5.551 4.502 ( -12.523 -10.723 0.000) 16.486 4.502 ( 10.723 12.523 0.000) 16.486 4.971 ( 2.111 -2.440 -0.000) 3.226 4.971 ( 2.440 -2.111 0.000) 3.226 5.764 ( -3.162 -2.989 0.000) 4.351 5.764 ( 2.989 3.162 0.000) 4.351 6.025 ( -1.439 -2.234 -0.000) 2.658 6.025 ( 2.234 1.439 0.000) 2.658 6.249 ( -0.539 -0.950 0.000) 1.093 6.249 ( 0.950 0.539 0.000) 1.093 10.047 ( -0.153 -1.557 -0.000) 1.564 10.047 ( 1.557 0.153 -0.000) 1.564 10.583 ( -0.156 -0.035 0.000) 0.160 10.583 ( 0.035 0.156 0.000) 0.160 11.051 ( -1.610 -1.281 0.000) 2.058 11.051 ( 1.281 1.610 0.000) 2.058 ======================= Grid point 56 (31/90) ======================= q-point: ( 0.27 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.345 ( 0.000 16.320 -2.250) 16.474 1.496 ( 0.000 13.321 8.749) 15.937 1.881 ( -0.000 0.155 0.153) 0.218 2.019 ( 0.000 2.462 2.285) 3.359 2.423 ( 0.000 6.553 -5.215) 8.375 2.643 ( -0.000 -0.175 0.120) 0.212 2.773 ( 0.000 21.045 12.649) 24.553 3.099 ( 0.000 1.678 0.351) 1.714 3.121 ( 0.000 2.804 -0.845) 2.928 4.675 ( -0.000 -9.796 -3.561) 10.423 4.984 ( -0.000 -5.068 2.574) 5.684 5.373 ( 0.000 -4.795 -8.832) 10.049 5.649 ( -0.000 -1.598 4.159) 4.456 5.784 ( 0.000 4.098 0.390) 4.116 5.962 ( -0.000 -3.045 -1.697) 3.486 6.031 ( 0.000 2.252 0.048) 2.253 6.128 ( -0.000 -0.965 1.942) 2.169 6.214 ( 0.000 0.047 -0.420) 0.422 9.897 ( -0.000 -2.310 3.843) 4.484 10.025 ( 0.000 -0.321 -0.775) 0.839 10.376 ( 0.000 3.849 -0.819) 3.935 10.547 ( -0.000 -3.837 0.894) 3.940 10.710 ( -0.000 -0.758 2.143) 2.273 11.357 ( 0.000 1.588 -1.405) 2.120 ======================= Grid point 57 (32/90) ======================= q-point: ( 0.27 -0.07 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.599 ( 0.620 4.520 0.481) 4.588 1.670 ( -1.278 6.484 2.504) 7.067 1.835 ( -1.127 -1.533 1.545) 2.451 2.059 ( -1.717 5.006 2.342) 5.787 2.428 ( -5.164 -1.322 -7.083) 8.865 2.588 ( -5.381 0.898 0.473) 5.476 2.859 ( -7.866 -2.488 4.070) 9.199 3.086 ( -1.524 -2.411 -1.280) 3.126 3.566 ( 7.658 25.631 8.327) 28.017 4.528 ( 5.215 -8.967 -7.525) 12.816 4.887 ( 1.539 -4.689 3.768) 6.209 5.246 ( -3.974 -4.664 -5.664) 8.344 5.621 ( 0.731 -0.922 4.412) 4.566 5.850 ( -0.914 2.383 -0.573) 2.616 5.929 ( 1.695 -0.667 -1.183) 2.172 6.086 ( 0.627 1.601 -0.968) 1.973 6.120 ( 1.170 -1.564 0.313) 1.978 6.220 ( 0.906 0.174 0.931) 1.311 9.900 ( 1.890 0.811 1.670) 2.649 10.024 ( 0.997 -1.111 -0.350) 1.533 10.399 ( 2.149 -0.856 -0.867) 2.470 10.590 ( 0.161 4.929 0.771) 4.991 10.719 ( 3.498 -1.326 -0.248) 3.749 11.334 ( -4.251 0.790 -0.586) 4.364 ======================= Grid point 58 (33/90) ======================= q-point: ( 0.27 -0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.555 ( -1.551 -3.380 -0.897) 3.826 1.710 ( -3.363 1.327 -0.681) 3.679 1.808 ( -1.844 -0.100 3.412) 3.880 2.046 ( -8.140 -0.892 -3.750) 9.006 2.235 ( -6.700 1.556 1.623) 7.067 2.477 ( -8.708 0.148 -1.166) 8.787 2.690 ( -2.486 1.801 4.610) 5.539 2.949 ( -3.995 -4.469 -1.287) 6.131 4.168 ( 7.478 18.041 4.752) 20.099 4.525 ( 9.519 -7.025 -9.651) 15.268 4.870 ( 3.707 -3.307 5.265) 7.238 5.020 ( -7.600 -5.736 -1.518) 9.643 5.668 ( 2.570 2.031 2.448) 4.089 5.858 ( -1.180 0.340 0.049) 1.229 5.940 ( -0.033 -0.707 -2.647) 2.740 6.069 ( -0.322 -2.240 -0.263) 2.278 6.153 ( 1.702 1.413 -1.135) 2.486 6.263 ( 1.934 0.292 1.981) 2.784 9.974 ( 2.112 1.353 0.930) 2.675 10.020 ( 1.135 -1.309 0.075) 1.734 10.459 ( 2.986 0.273 -2.054) 3.635 10.634 ( 0.562 -0.103 2.159) 2.233 10.853 ( 4.684 5.033 -3.049) 7.521 11.236 ( -5.792 -0.201 -0.330) 5.805 ======================= Grid point 59 (34/90) ======================= q-point: (-0.73 -0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.517 ( -0.814 0.814 -4.731) 4.870 1.601 ( -0.667 0.667 -1.858) 2.084 1.796 ( -1.427 1.427 1.117) 2.306 1.912 ( -3.185 3.185 2.456) 5.131 2.220 ( -4.265 4.265 -2.403) 6.493 2.353 ( -6.220 6.220 6.532) 10.956 2.781 ( -0.048 0.048 -0.790) 0.793 2.789 ( -0.120 0.120 0.811) 0.829 4.474 ( 5.794 -5.794 -8.316) 11.675 4.632 ( -3.646 3.646 3.299) 6.122 4.739 ( 0.812 -0.812 -1.096) 1.588 4.901 ( 3.878 -3.878 4.878) 7.340 5.775 ( -0.147 0.147 0.585) 0.621 5.786 ( 0.069 -0.069 1.659) 1.662 5.944 ( -0.221 0.221 -3.876) 3.889 6.029 ( 0.274 -0.274 0.106) 0.401 6.197 ( 0.702 -0.702 -1.289) 1.627 6.284 ( 0.867 -0.867 2.455) 2.744 10.012 ( 0.837 -0.837 0.712) 1.381 10.016 ( 0.941 -0.941 0.617) 1.467 10.491 ( 1.018 -1.018 -4.091) 4.337 10.644 ( 0.872 -0.872 3.639) 3.842 11.001 ( -1.529 1.529 -5.572) 5.977 11.134 ( -1.959 1.959 1.405) 3.107 ======================= Grid point 65 (35/90) ======================= q-point: (-0.52 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.578 ( -0.000 -9.124 -0.073) 9.124 1.769 ( 0.000 3.306 0.335) 3.323 1.916 ( -0.000 -0.385 1.721) 1.764 2.215 ( -0.000 0.661 4.104) 4.157 2.324 ( 0.000 -2.074 -7.626) 7.903 2.645 ( -0.000 -1.510 0.052) 1.511 2.949 ( -0.000 -1.089 4.066) 4.210 3.063 ( -0.000 -1.976 0.410) 2.019 3.903 ( -0.000 -13.256 -12.532) 18.242 4.177 ( 0.000 16.060 4.281) 16.621 4.896 ( -0.000 -1.014 6.204) 6.286 5.171 ( 0.000 -0.297 -2.623) 2.640 5.667 ( -0.000 -0.672 3.493) 3.557 5.836 ( 0.000 0.478 -1.934) 1.992 5.927 ( 0.000 1.080 -0.956) 1.443 6.068 ( -0.000 -1.874 0.323) 1.901 6.122 ( 0.000 1.619 0.177) 1.629 6.215 ( 0.000 0.037 -0.158) 0.162 9.929 ( 0.000 2.506 0.038) 2.507 9.999 ( -0.000 -0.640 0.367) 0.737 10.362 ( 0.000 1.488 -0.443) 1.553 10.599 ( -0.000 -2.286 -1.123) 2.547 10.729 ( 0.000 5.046 -1.278) 5.205 11.364 ( -0.000 -0.835 -0.482) 0.964 ======================= Grid point 66 (36/90) ======================= q-point: (-0.52 -0.08 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.398 ( 1.271 -7.701 -4.763) 9.144 1.716 ( -4.811 -5.628 -3.804) 8.324 1.863 ( -1.637 -2.100 -0.188) 2.669 2.073 ( -7.464 -5.052 -3.521) 9.676 2.293 ( 0.076 -0.645 -0.038) 0.650 2.569 ( -1.782 -1.499 1.466) 2.752 2.905 ( -2.814 -0.250 6.021) 6.651 2.980 ( -1.826 -2.235 4.233) 5.123 3.695 ( 13.494 -17.856 -19.557) 29.722 4.567 ( 1.888 16.675 2.974) 17.043 4.912 ( 1.532 0.400 10.411) 10.531 5.098 ( -6.578 -0.698 -0.533) 6.636 5.692 ( 2.329 0.953 1.946) 3.181 5.843 ( -0.526 -0.460 -2.422) 2.521 5.941 ( -0.718 1.302 -0.829) 1.702 6.025 ( -0.615 -1.391 -0.387) 1.569 6.158 ( 0.346 0.984 0.761) 1.291 6.234 ( 2.160 -0.430 -0.004) 2.202 9.987 ( 0.765 -0.053 0.934) 1.208 10.001 ( 0.690 1.348 0.737) 1.685 10.405 ( -0.444 1.635 -3.219) 3.637 10.605 ( 1.647 1.628 -0.634) 2.401 10.859 ( 1.903 5.665 -4.068) 7.229 11.297 ( -3.245 -2.172 -0.577) 3.947 ======================= Grid point 67 (37/90) ======================= q-point: (-0.52 -0.08 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.374 ( 1.660 -1.660 -9.983) 10.255 1.488 ( 2.335 -2.335 -8.108) 8.754 1.810 ( 0.612 -0.612 -0.620) 1.065 1.945 ( -0.008 0.008 -1.688) 1.688 2.268 ( -0.453 0.453 -0.107) 0.650 2.555 ( 0.191 -0.191 3.165) 3.176 2.858 ( -0.932 0.932 4.126) 4.331 2.945 ( -0.394 0.394 8.481) 8.499 3.668 ( 17.446 -17.446 -20.511) 32.084 4.868 ( -5.303 5.303 -0.724) 7.535 4.902 ( -4.970 4.970 1.250) 7.140 4.944 ( 0.330 -0.330 13.815) 13.823 5.773 ( 1.213 -1.213 -0.611) 1.821 5.783 ( -0.136 0.136 -1.036) 1.054 5.953 ( -1.898 1.898 -0.565) 2.742 6.004 ( 0.209 -0.209 -0.973) 1.017 6.169 ( 0.392 -0.392 0.488) 0.739 6.259 ( 1.513 -1.513 0.656) 2.239 10.005 ( 0.459 -0.459 1.093) 1.271 10.007 ( 1.044 -1.044 2.185) 2.637 10.415 ( -2.131 2.131 -5.814) 6.549 10.655 ( -0.921 0.921 0.236) 1.324 10.971 ( -1.409 1.409 -6.156) 6.471 11.209 ( -0.740 0.740 0.011) 1.046 ======================= Grid point 71 (38/90) ======================= q-point: ( 0.48 -0.08 -0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.461 ( -9.108 4.705 -2.777) 10.621 1.492 ( -10.830 -1.942 4.704) 11.966 1.828 ( -0.952 -0.745 0.146) 1.218 1.930 ( -0.916 -4.237 0.713) 4.393 2.283 ( 0.351 -2.947 -3.285) 4.427 2.515 ( 5.039 -4.948 2.039) 7.351 2.822 ( 3.418 -7.107 2.635) 8.315 3.032 ( 2.882 -3.139 -5.012) 6.579 3.668 ( -17.977 16.780 18.528) 30.790 4.696 ( 8.856 3.746 -3.640) 10.281 4.928 ( -0.979 -4.586 -0.800) 4.757 5.125 ( 3.112 -2.314 -8.982) 9.783 5.733 ( 1.263 0.941 3.235) 3.598 5.795 ( -1.746 -0.323 0.924) 2.001 5.948 ( 1.167 0.773 -2.758) 3.093 6.007 ( -2.325 -0.572 -0.176) 2.400 6.173 ( 1.113 0.293 -0.488) 1.250 6.278 ( -0.659 2.332 1.000) 2.622 9.984 ( 0.734 0.900 2.371) 2.641 10.050 ( 0.520 1.075 -1.686) 2.067 10.375 ( -3.178 1.350 -0.022) 3.453 10.622 ( 0.099 1.818 2.727) 3.279 10.848 ( 2.968 2.923 1.167) 4.326 11.208 ( -0.746 -4.621 0.332) 4.693 ======================= Grid point 74 (39/90) ======================= q-point: (-0.31 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.043 ( -0.000 -11.650 -9.546) 15.061 1.434 ( 0.000 -13.942 -13.670) 19.525 1.835 ( -0.000 -3.336 -0.006) 3.336 1.962 ( -0.000 -6.610 -1.794) 6.849 2.222 ( -0.000 -11.981 -5.583) 13.218 2.609 ( -0.000 0.556 4.922) 4.953 2.721 ( 0.000 -12.527 -16.923) 21.056 3.022 ( -0.000 -2.895 4.160) 5.068 3.045 ( -0.000 -2.203 5.499) 5.924 4.861 ( 0.000 11.610 -0.035) 11.610 5.096 ( 0.000 2.802 -0.615) 2.869 5.262 ( -0.000 3.288 12.766) 13.183 5.675 ( -0.000 -1.158 -0.567) 1.289 5.763 ( 0.000 -2.555 -3.775) 4.559 5.974 ( 0.000 1.681 0.327) 1.712 6.038 ( 0.000 1.437 0.518) 1.528 6.173 ( 0.000 -1.028 -1.224) 1.598 6.197 ( 0.000 0.700 0.632) 0.943 9.992 ( -0.000 -0.779 2.009) 2.155 10.027 ( 0.000 0.616 -0.218) 0.654 10.377 ( 0.000 4.098 -7.831) 8.839 10.679 ( 0.000 6.637 -0.317) 6.644 10.809 ( 0.000 1.643 -6.372) 6.581 11.266 ( -0.000 -4.518 1.598) 4.792 ======================= Grid point 75 (40/90) ======================= q-point: (-0.31 -0.09 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.009 ( 3.101 -3.101 -19.077) 19.575 1.090 ( 5.177 -5.177 -18.322) 19.731 1.765 ( 1.742 -1.742 -1.938) 3.134 1.887 ( 3.238 -3.238 0.680) 4.630 2.080 ( 13.674 -13.674 -13.914) 23.823 2.625 ( -0.896 0.896 6.282) 6.408 2.651 ( 5.477 -5.477 -10.735) 13.237 2.979 ( 0.712 -0.712 6.012) 6.096 3.021 ( 2.451 -2.451 6.962) 7.777 5.030 ( -4.473 4.473 -2.198) 6.697 5.078 ( -2.878 2.878 -0.279) 4.080 5.300 ( -2.574 2.574 15.422) 15.846 5.675 ( 2.206 -2.206 -2.314) 3.884 5.720 ( 0.853 -0.853 -3.944) 4.124 6.019 ( -1.184 1.184 0.195) 1.686 6.019 ( -1.210 1.210 0.119) 1.715 6.167 ( 0.348 -0.348 1.096) 1.201 6.216 ( 0.506 -0.506 -0.560) 0.909 9.997 ( 1.381 -1.381 2.705) 3.336 10.003 ( 1.084 -1.084 2.040) 2.552 10.453 ( -7.610 7.610 -11.532) 15.774 10.759 ( -3.503 3.503 -0.357) 4.968 10.855 ( 0.657 -0.657 -7.589) 7.646 11.177 ( 3.349 -3.349 1.591) 4.997 ======================= Grid point 78 (41/90) ======================= q-point: (-0.31 -0.09 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.607 ( 4.796 0.553 0.991) 4.928 1.650 ( 2.645 -3.449 -1.505) 4.600 1.844 ( 1.596 -1.254 -1.654) 2.618 1.987 ( 3.685 -6.904 0.410) 7.836 2.254 ( -2.841 -2.610 1.670) 4.204 2.430 ( -1.710 -9.515 -0.430) 9.677 2.772 ( -1.177 -8.489 -4.108) 9.504 2.968 ( -3.130 -4.945 4.335) 7.283 4.004 ( 15.459 12.663 -13.881) 24.331 4.513 ( -9.313 7.888 8.626) 14.945 4.950 ( 0.979 -1.134 -1.645) 2.225 5.060 ( -3.468 -3.510 5.080) 7.082 5.712 ( -0.473 1.232 -3.130) 3.397 5.829 ( 1.515 -0.248 0.109) 1.539 5.920 ( -1.430 0.301 2.289) 2.716 6.056 ( 1.975 -1.796 0.974) 2.842 6.144 ( -1.395 1.996 -0.109) 2.438 6.287 ( 0.284 2.702 -1.040) 2.909 9.977 ( 0.184 2.335 -1.573) 2.821 10.035 ( -0.847 1.112 0.948) 1.689 10.425 ( 1.286 2.329 0.997) 2.841 10.652 ( 2.933 1.714 -3.234) 4.690 10.779 ( -3.258 4.484 1.791) 5.825 11.225 ( 0.682 -5.599 -0.065) 5.640 ======================= Grid point 79 (42/90) ======================= q-point: ( 0.69 -0.09 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.575 ( -3.054 0.418 -3.310) 4.523 1.614 ( -3.301 -2.425 0.166) 4.100 1.824 ( -0.175 -1.497 -2.219) 2.682 1.870 ( 0.983 -4.037 1.419) 4.390 2.148 ( -0.116 -6.024 -2.345) 6.466 2.310 ( 6.515 -6.233 0.844) 9.056 2.667 ( 4.171 -3.932 0.985) 5.816 2.802 ( -0.894 -6.256 2.052) 6.645 4.410 ( 0.875 8.585 1.755) 8.806 4.573 ( 1.103 7.618 0.802) 7.739 4.860 ( -5.065 -5.110 -1.343) 7.319 4.990 ( 0.293 0.554 -1.189) 1.344 5.762 ( 1.466 2.485 -1.822) 3.413 5.852 ( -0.674 -0.154 0.365) 0.781 5.871 ( -0.698 -1.237 1.276) 1.909 6.008 ( 0.271 -2.955 1.746) 3.443 6.205 ( -0.521 3.501 -0.279) 3.551 6.330 ( -0.235 1.155 -1.089) 1.605 10.029 ( 0.186 1.504 -0.515) 1.601 10.040 ( -0.594 0.812 -0.079) 1.009 10.475 ( -1.772 2.772 0.995) 3.437 10.692 ( 1.141 -0.536 -1.178) 1.725 10.879 ( 0.872 4.829 2.589) 5.548 11.125 ( 0.281 -4.415 0.247) 4.431 ======================= Grid point 83 (43/90) ======================= q-point: (-0.10 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.512 ( 0.000 -0.000 -27.244) 27.244 0.512 ( 0.000 -0.000 -27.244) 27.244 0.819 ( 0.000 -0.000 -44.064) 44.064 1.795 ( -0.000 0.000 0.219) 0.219 1.795 ( -0.000 0.000 0.219) 0.219 2.605 ( -0.000 0.000 0.908) 0.908 2.779 ( -0.000 0.000 4.743) 4.743 3.079 ( -0.000 0.000 4.897) 4.897 3.079 ( -0.000 0.000 4.897) 4.897 5.113 ( 0.000 -0.000 -0.861) 0.861 5.113 ( 0.000 -0.000 -0.861) 0.861 5.497 ( 0.000 -0.000 -0.987) 0.987 5.627 ( 0.000 -0.000 -2.889) 2.889 5.664 ( -0.000 0.000 8.803) 8.803 6.049 ( -0.000 0.000 0.549) 0.549 6.049 ( -0.000 0.000 0.549) 0.549 6.180 ( 0.000 -0.000 -2.593) 2.593 6.203 ( -0.000 0.000 0.731) 0.731 10.015 ( -0.000 0.000 2.234) 2.234 10.015 ( -0.000 0.000 2.234) 2.234 10.698 ( 0.000 -0.000 -5.840) 5.840 10.698 ( 0.000 -0.000 -5.840) 5.840 10.843 ( 0.000 -0.000 -0.110) 0.110 10.888 ( 0.000 -0.000 -1.518) 1.518 ======================= Grid point 85 (44/90) ======================= q-point: (-0.10 -0.10 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.141 ( 8.817 8.817 -7.809) 14.713 1.347 ( 12.977 12.977 7.172) 19.704 1.812 ( 0.841 0.841 0.757) 1.410 1.960 ( -1.320 -1.320 1.351) 2.304 2.357 ( 2.745 2.745 5.182) 6.475 2.587 ( -4.982 -4.982 -0.323) 7.053 2.766 ( 6.670 6.670 -13.457) 16.434 3.019 ( 7.173 7.173 -8.095) 12.978 3.128 ( -0.917 -0.917 1.590) 2.052 4.824 ( -2.971 -2.971 -0.676) 4.256 4.977 ( -2.088 -2.088 1.918) 3.521 5.383 ( -4.314 -4.314 9.533) 11.318 5.676 ( -1.110 -1.110 -4.998) 5.238 5.743 ( 2.048 2.048 -0.730) 2.987 5.959 ( -0.320 -0.320 -1.112) 1.200 6.018 ( 1.828 1.828 3.190) 4.105 6.204 ( -0.281 -0.281 0.992) 1.068 6.237 ( 0.847 0.847 -1.503) 1.922 9.938 ( -0.536 -0.536 -3.892) 3.965 10.080 ( 0.602 0.602 1.214) 1.482 10.310 ( 3.079 3.079 0.327) 4.367 10.606 ( -2.217 -2.217 -1.830) 3.631 10.834 ( 2.207 2.207 -1.221) 3.351 11.213 ( -1.980 -1.980 0.308) 2.817 ======================= Grid point 86 (45/90) ======================= q-point: (-0.10 -0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.437 ( 5.620 5.620 -2.512) 8.336 1.613 ( 0.559 0.559 -0.296) 0.845 1.842 ( -3.260 -3.260 0.181) 4.613 1.876 ( 0.792 0.792 2.776) 2.994 2.275 ( -10.181 -10.181 -6.052) 15.619 2.346 ( -2.569 -2.569 6.954) 7.845 2.621 ( -3.780 -3.780 -1.476) 5.545 3.033 ( -3.517 -3.517 2.787) 5.702 3.699 ( 17.453 17.453 -13.896) 28.325 4.777 ( 0.065 0.065 1.406) 1.409 4.943 ( 0.282 0.282 3.543) 3.565 5.173 ( -6.015 -6.015 4.568) 9.656 5.649 ( 0.504 0.504 -4.403) 4.460 5.806 ( 1.093 1.093 0.392) 1.595 5.981 ( 0.545 0.545 -0.497) 0.917 6.077 ( 0.064 0.064 6.425) 6.425 6.179 ( -0.125 -0.125 -0.217) 0.280 6.274 ( 1.143 1.143 -3.307) 3.681 9.968 ( 1.687 1.687 -1.701) 2.930 10.083 ( -0.323 -0.323 0.819) 0.938 10.449 ( 3.436 3.436 1.707) 5.150 10.585 ( 0.668 0.668 -2.833) 2.986 10.920 ( 2.122 2.122 1.624) 3.413 11.121 ( -2.179 -2.179 -0.672) 3.154 ======================= Grid point 87 (46/90) ======================= q-point: (-0.10 -0.10 0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.531 ( -0.226 -0.226 -1.930) 1.956 1.574 ( -1.797 -1.797 -4.311) 5.005 1.768 ( -3.048 -3.048 -2.099) 4.795 1.798 ( -1.293 -1.293 -0.465) 1.887 1.945 ( -1.471 -1.471 -8.178) 8.438 2.118 ( -6.436 -6.436 -1.109) 9.169 2.697 ( 4.622 4.622 7.646) 10.059 2.876 ( -4.170 -4.170 5.464) 8.040 4.300 ( 12.607 12.607 -7.110) 19.195 4.696 ( -6.334 -6.334 0.216) 8.960 4.966 ( 0.435 0.435 3.170) 3.229 4.986 ( -1.716 -1.716 1.057) 2.647 5.721 ( 2.760 2.760 -2.373) 4.568 5.821 ( -1.178 -1.178 -0.785) 1.841 5.964 ( 0.071 0.071 2.706) 2.708 6.025 ( -2.085 -2.085 5.176) 5.957 6.238 ( 2.280 2.280 -1.843) 3.714 6.298 ( -0.393 -0.393 -2.607) 2.666 10.034 ( 1.277 1.277 -0.436) 1.858 10.066 ( -0.486 -0.486 0.317) 0.757 10.557 ( 1.850 1.850 0.732) 2.716 10.601 ( -0.301 -0.301 -1.696) 1.748 11.004 ( 1.901 1.901 2.018) 3.361 11.059 ( -1.050 -1.050 0.364) 1.528 ======================= Grid point 92 (47/90) ======================= q-point: ( 0.11 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.995 ( 0.000 21.858 -0.000) 21.858 1.026 ( 0.000 21.979 -0.000) 21.979 1.718 ( 0.000 30.934 -0.000) 30.934 1.939 ( 0.000 4.574 -0.000) 4.574 1.946 ( 0.000 13.109 -0.000) 13.109 2.537 ( -0.000 -2.048 0.000) 2.048 2.720 ( -0.000 -3.652 0.000) 3.652 3.100 ( -0.000 -0.505 0.000) 0.505 3.124 ( -0.000 -0.285 0.000) 0.285 4.874 ( -0.000 -8.089 0.000) 8.089 5.051 ( -0.000 -3.875 0.000) 3.875 5.585 ( 0.000 1.133 -0.000) 1.133 5.610 ( -0.000 -5.160 0.000) 5.160 5.701 ( 0.000 3.033 -0.000) 3.033 5.981 ( 0.000 0.839 -0.000) 0.839 6.058 ( -0.000 -3.180 0.000) 3.180 6.111 ( 0.000 0.074 -0.000) 0.074 6.210 ( 0.000 1.111 -0.000) 1.111 9.892 ( -0.000 -2.218 0.000) 2.218 10.039 ( -0.000 -0.179 0.000) 0.179 10.274 ( 0.000 5.383 -0.000) 5.383 10.668 ( -0.000 -7.182 0.000) 7.182 10.678 ( 0.000 1.137 -0.000) 1.137 11.349 ( 0.000 1.099 -0.000) 1.099 ======================= Grid point 93 (48/90) ======================= q-point: ( 0.11 -0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.363 ( -3.207 16.852 0.000) 17.155 1.467 ( 7.857 11.919 0.000) 14.276 1.859 ( -1.411 -0.075 0.000) 1.413 1.989 ( -1.185 0.610 0.000) 1.333 2.519 ( -1.005 0.938 0.000) 1.375 2.582 ( -2.242 0.495 0.000) 2.296 2.686 ( 3.120 18.210 0.000) 18.476 3.046 ( -1.251 6.741 0.000) 6.856 3.143 ( -0.258 0.235 0.000) 0.349 4.730 ( 1.567 -6.295 -0.000) 6.487 4.955 ( 0.048 -4.568 -0.000) 4.568 5.454 ( -3.133 -7.308 -0.000) 7.952 5.581 ( 0.131 -1.048 -0.000) 1.056 5.782 ( 0.133 4.051 0.000) 4.053 5.966 ( -1.193 -1.369 -0.000) 1.816 6.053 ( 2.659 3.400 0.000) 4.316 6.143 ( 2.576 -1.999 -0.000) 3.260 6.219 ( -0.030 -0.544 -0.000) 0.544 9.872 ( 1.362 -0.395 -0.000) 1.418 10.050 ( 1.626 -0.928 -0.000) 1.873 10.387 ( 0.346 4.907 0.000) 4.919 10.539 ( 0.187 -3.087 -0.000) 3.092 10.740 ( 4.476 -0.629 -0.000) 4.520 11.318 ( -4.932 1.312 0.000) 5.103 ======================= Grid point 94 (49/90) ======================= q-point: ( 0.11 -0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.556 ( -2.035 4.948 0.000) 5.350 1.648 ( -1.687 3.622 0.000) 3.996 1.797 ( -1.033 -2.735 -0.000) 2.923 2.012 ( -3.113 4.160 0.000) 5.196 2.293 ( -13.719 -6.119 0.000) 15.022 2.512 ( -7.681 -0.191 0.000) 7.683 2.633 ( -3.243 -0.874 0.000) 3.359 3.053 ( -3.017 -3.664 -0.000) 4.746 3.670 ( 11.736 23.715 0.000) 26.460 4.712 ( 5.140 -2.916 -0.000) 5.910 4.903 ( 3.253 -3.935 -0.000) 5.105 5.191 ( -6.530 -8.507 -0.000) 10.725 5.601 ( 1.809 1.494 -0.000) 2.346 5.836 ( -0.592 1.742 0.000) 1.840 5.973 ( 1.114 0.381 -0.000) 1.177 6.119 ( 0.801 -2.460 -0.000) 2.588 6.171 ( 2.220 -0.376 -0.000) 2.251 6.206 ( 0.555 1.572 0.000) 1.667 9.933 ( 2.807 1.540 -0.000) 3.202 10.052 ( 1.249 -1.703 -0.000) 2.112 10.469 ( 3.426 0.729 -0.000) 3.503 10.572 ( -0.287 3.431 0.000) 3.443 10.832 ( 6.213 -0.127 -0.000) 6.214 11.227 ( -6.210 1.217 0.000) 6.328 ======================= Grid point 95 (50/90) ======================= q-point: ( 0.11 -0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.536 ( -1.655 1.407 0.000) 2.173 1.614 ( -5.826 0.611 0.000) 5.858 1.733 ( -1.787 -0.490 0.000) 1.852 1.885 ( -11.496 -4.437 0.000) 12.322 2.055 ( -3.902 10.501 0.000) 11.203 2.257 ( -11.855 -0.080 0.000) 11.855 2.739 ( 5.681 2.504 -0.000) 6.208 2.900 ( -2.742 -5.215 -0.000) 5.892 4.291 ( 9.909 16.535 0.000) 19.277 4.698 ( -4.794 -5.758 -0.000) 7.493 4.896 ( 3.821 -4.255 -0.000) 5.719 4.933 ( 0.539 -6.270 -0.000) 6.293 5.702 ( 3.013 3.265 0.000) 4.443 5.819 ( -2.288 -1.692 0.000) 2.846 5.985 ( 1.304 0.498 -0.000) 1.396 6.058 ( -1.169 -3.166 -0.000) 3.375 6.214 ( 1.979 1.511 -0.000) 2.489 6.254 ( 0.538 -0.280 -0.000) 0.607 10.008 ( 2.146 0.478 -0.000) 2.199 10.039 ( 0.808 -1.643 -0.000) 1.831 10.554 ( 2.733 0.713 -0.000) 2.825 10.594 ( -0.693 0.007 0.000) 0.693 10.985 ( 4.584 3.533 -0.000) 5.787 11.123 ( -5.038 -0.644 0.000) 5.079 ======================= Grid point 101 (51/90) ======================= q-point: ( 0.32 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.585 ( 0.000 6.807 0.436) 6.821 1.687 ( 0.000 5.634 4.072) 6.951 1.849 ( -0.000 -2.177 1.536) 2.665 2.076 ( -0.000 3.888 3.893) 5.502 2.482 ( 0.000 1.128 -7.405) 7.491 2.646 ( -0.000 0.413 0.971) 1.055 2.950 ( -0.000 -1.911 2.559) 3.194 3.094 ( -0.000 -0.912 -0.344) 0.975 3.487 ( 0.000 27.508 6.448) 28.254 4.471 ( -0.000 -10.789 -8.016) 13.441 4.870 ( -0.000 -6.096 4.579) 7.624 5.289 ( 0.000 -3.450 -6.206) 7.100 5.613 ( -0.000 -1.694 4.724) 5.019 5.863 ( 0.000 3.011 -1.320) 3.288 5.907 ( -0.000 -1.372 -0.259) 1.396 6.079 ( 0.000 1.312 -0.372) 1.364 6.105 ( -0.000 -0.646 0.898) 1.106 6.213 ( -0.000 -0.020 0.015) 0.025 9.879 ( -0.000 0.634 1.724) 1.837 10.014 ( -0.000 -0.778 -0.267) 0.822 10.376 ( -0.000 -1.865 -0.666) 1.980 10.588 ( 0.000 5.891 -0.398) 5.905 10.683 ( -0.000 -1.599 0.943) 1.856 11.379 ( 0.000 0.575 -0.833) 1.012 ======================= Grid point 102 (52/90) ======================= q-point: ( 0.32 -0.12 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.581 ( -0.977 -4.137 -1.331) 4.454 1.748 ( -0.833 2.164 -0.146) 2.323 1.838 ( -1.096 0.823 4.228) 4.445 2.147 ( -1.516 2.596 0.877) 3.131 2.382 ( -7.524 -2.960 -5.836) 9.972 2.602 ( -3.992 -0.441 -0.862) 4.107 2.793 ( -6.022 -3.280 6.456) 9.418 3.021 ( -2.951 -4.130 0.002) 5.076 4.050 ( 4.185 20.650 2.486) 21.216 4.339 ( 7.970 -8.640 -11.133) 16.190 4.790 ( 3.549 -4.939 7.836) 9.919 5.167 ( -6.197 -3.143 -2.742) 7.470 5.619 ( 2.168 0.859 3.198) 3.958 5.873 ( -0.186 0.472 -1.172) 1.278 5.941 ( -0.110 1.159 -1.234) 1.697 6.064 ( 0.319 -2.002 0.272) 2.046 6.129 ( 1.008 0.949 -0.297) 1.416 6.229 ( 1.167 0.516 0.596) 1.409 9.936 ( 1.523 2.470 0.804) 3.011 10.000 ( 0.692 -1.239 0.170) 1.429 10.401 ( 2.488 1.491 -0.897) 3.036 10.625 ( 0.295 -1.447 -0.160) 1.486 10.776 ( 2.727 6.861 -1.607) 7.556 11.337 ( -3.889 -0.531 -0.663) 3.981 ======================= Grid point 103 (53/90) ======================= q-point: (-0.68 -0.12 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.520 ( 0.359 0.662 -6.337) 6.382 1.676 ( -5.169 -3.952 -3.078) 7.198 1.822 ( -1.311 1.203 1.203) 2.147 2.007 ( -6.307 -1.951 -3.011) 7.256 2.282 ( -2.211 1.667 -0.743) 2.867 2.474 ( -5.086 -0.169 3.560) 6.211 2.737 ( 0.815 2.394 5.785) 6.314 2.858 ( -3.473 -4.435 2.168) 6.036 4.280 ( 11.911 -9.845 -13.884) 20.775 4.570 ( 4.051 13.899 2.596) 14.708 4.791 ( 4.391 -3.988 8.860) 10.663 4.930 ( -10.350 -3.126 -0.364) 10.818 5.719 ( 3.143 3.050 1.209) 4.543 5.839 ( -2.757 -2.068 -0.113) 3.448 5.947 ( -0.166 1.232 -2.225) 2.549 6.030 ( -0.191 -1.430 -0.049) 1.444 6.175 ( 1.387 0.565 -0.976) 1.788 6.259 ( 1.531 -0.712 1.667) 2.373 9.989 ( 1.236 -0.207 1.015) 1.613 9.999 ( 0.831 -0.636 0.733) 1.278 10.473 ( 0.737 1.303 -3.973) 4.246 10.623 ( 0.959 -0.185 2.130) 2.343 10.980 ( 2.654 6.753 -3.976) 8.274 11.218 ( -5.309 -1.401 -0.021) 5.491 ======================= Grid point 110 (54/90) ======================= q-point: (-0.47 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.385 ( -0.000 -8.732 -5.800) 10.483 1.765 ( -0.000 -4.174 -1.719) 4.514 1.882 ( -0.000 -2.321 0.117) 2.324 2.178 ( -0.000 -5.391 -3.270) 6.305 2.278 ( -0.000 -1.399 -0.720) 1.573 2.590 ( -0.000 -3.645 1.327) 3.879 2.935 ( -0.000 -0.846 7.787) 7.833 2.998 ( -0.000 -4.314 2.587) 5.030 3.539 ( 0.000 -19.633 -20.876) 28.657 4.549 ( 0.000 17.898 2.488) 18.070 4.896 ( -0.000 0.932 11.803) 11.840 5.169 ( 0.000 -0.013 -1.660) 1.660 5.665 ( -0.000 0.588 2.355) 2.427 5.848 ( 0.000 0.352 -2.580) 2.604 5.946 ( 0.000 0.881 -1.276) 1.551 6.036 ( -0.000 -1.043 -0.029) 1.043 6.153 ( -0.000 1.310 1.455) 1.957 6.210 ( 0.000 -0.655 -0.675) 0.941 9.979 ( -0.000 -0.721 1.430) 1.601 9.994 ( 0.000 2.344 0.124) 2.348 10.411 ( 0.000 3.214 -2.927) 4.347 10.588 ( 0.000 2.376 -1.266) 2.692 10.837 ( 0.000 5.218 -3.909) 6.520 11.331 ( -0.000 -2.538 -0.600) 2.608 ======================= Grid point 111 (55/90) ======================= q-point: (-0.47 -0.13 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.308 ( 3.617 -0.709 -12.852) 13.370 1.553 ( -5.912 -9.611 -9.259) 14.597 1.817 ( -1.143 -2.259 -0.870) 2.677 1.969 ( -2.795 -4.913 -2.604) 6.223 2.268 ( 0.775 -1.860 0.487) 2.073 2.534 ( 1.276 -1.839 4.380) 4.919 2.875 ( -0.903 -2.457 6.332) 6.852 2.932 ( 1.491 -2.779 8.287) 8.866 3.332 ( 14.746 -17.807 -23.412) 32.903 4.869 ( 0.294 13.006 0.325) 13.014 4.931 ( 0.242 1.537 15.722) 15.799 5.088 ( -7.478 -0.292 -0.385) 7.493 5.719 ( 2.509 1.564 -0.892) 3.088 5.817 ( -1.690 -1.794 -3.104) 3.964 5.975 ( -0.054 2.015 -0.377) 2.050 6.014 ( -1.200 0.100 -0.228) 1.226 6.160 ( 0.260 -0.762 1.132) 1.389 6.223 ( 1.855 -0.571 0.461) 1.995 9.972 ( 1.640 -1.004 2.057) 2.816 10.003 ( 0.119 -1.681 2.006) 2.620 10.479 ( -3.576 6.189 -7.025) 10.022 10.675 ( -0.844 4.553 0.030) 4.630 10.958 ( 1.995 3.975 -6.500) 7.876 11.241 ( -1.835 -3.315 -0.596) 3.836 ======================= Grid point 116 (56/90) ======================= q-point: ( 0.53 -0.13 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.494 ( -3.348 3.348 3.493) 5.884 1.578 ( -4.867 4.867 -4.553) 8.253 1.835 ( -0.751 0.751 -1.017) 1.470 1.858 ( 2.273 -2.273 1.997) 3.784 2.226 ( 2.224 -2.224 -4.801) 5.740 2.391 ( 7.470 -7.470 5.729) 12.017 2.679 ( 6.239 -6.239 4.147) 9.749 2.952 ( 4.627 -4.627 -5.994) 8.874 3.986 ( -14.661 14.661 16.484) 26.488 4.742 ( 1.222 -1.222 -2.359) 2.924 4.859 ( 0.252 -0.252 -5.308) 5.320 5.078 ( 2.682 -2.682 -5.388) 6.589 5.741 ( 0.053 -0.053 5.197) 5.198 5.798 ( -0.807 0.807 -0.536) 1.260 5.961 ( 0.265 -0.265 -5.923) 5.935 5.994 ( 0.303 -0.303 0.968) 1.059 6.183 ( -0.793 0.793 0.193) 1.137 6.315 ( -1.260 1.260 1.147) 2.120 10.003 ( -0.921 0.921 1.790) 2.214 10.061 ( 0.019 -0.019 -1.516) 1.516 10.421 ( -3.079 3.079 -0.864) 4.440 10.651 ( -0.986 0.986 3.891) 4.133 10.889 ( -0.725 0.725 -1.245) 1.613 11.135 ( 2.188 -2.188 0.752) 3.184 ======================= Grid point 119 (57/90) ======================= q-point: (-0.26 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( 0.000 0.265 -21.653) 21.655 1.141 ( 0.000 -14.010 -18.764) 23.417 1.740 ( 0.000 -8.119 -12.230) 14.680 1.842 ( -0.000 -4.808 -0.314) 4.818 1.897 ( 0.000 -14.219 -14.122) 20.040 2.607 ( 0.000 -1.018 -5.383) 5.479 2.636 ( -0.000 1.706 7.416) 7.610 2.975 ( -0.000 -1.918 7.499) 7.741 2.989 ( -0.000 -2.953 7.570) 8.126 5.056 ( 0.000 7.342 -1.290) 7.454 5.128 ( 0.000 0.683 -1.285) 1.455 5.327 ( -0.000 2.740 15.804) 16.040 5.647 ( 0.000 -1.753 -3.034) 3.504 5.715 ( 0.000 -1.616 -4.727) 4.995 6.013 ( 0.000 1.944 0.274) 1.963 6.051 ( -0.000 -0.701 1.357) 1.527 6.164 ( 0.000 0.791 0.484) 0.927 6.210 ( 0.000 0.432 -0.591) 0.732 9.975 ( -0.000 -0.826 2.741) 2.863 9.996 ( -0.000 -2.512 2.690) 3.681 10.562 ( 0.000 13.559 -12.121) 18.187 10.796 ( 0.000 4.480 -0.038) 4.481 10.832 ( 0.000 0.689 -8.347) 8.375 11.136 ( -0.000 -9.133 1.381) 9.237 ======================= Grid point 123 (58/90) ======================= q-point: (-0.26 -0.14 0.59) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.577 ( 3.415 -1.913 -1.598) 4.228 1.637 ( 0.615 0.736 0.356) 1.023 1.823 ( 0.051 -1.076 -1.667) 1.985 1.864 ( 0.420 -4.801 0.621) 4.859 2.208 ( -1.452 -2.691 0.118) 3.061 2.239 ( -4.153 -8.478 -1.883) 9.627 2.614 ( 0.174 -6.075 -3.179) 6.859 2.859 ( -4.247 -5.720 6.196) 9.442 4.248 ( 11.470 11.361 -12.165) 20.215 4.656 ( -5.618 5.433 6.180) 9.963 4.898 ( 1.739 -2.803 2.561) 4.176 5.015 ( -3.205 -1.695 1.646) 3.982 5.742 ( 0.457 1.760 -3.847) 4.255 5.825 ( 1.711 0.006 0.165) 1.719 5.923 ( -2.838 -0.011 3.563) 4.555 6.001 ( 0.502 -3.497 1.567) 3.865 6.202 ( 0.761 3.428 -0.655) 3.572 6.329 ( 0.263 1.255 -1.134) 1.712 10.019 ( 0.690 1.705 -1.150) 2.169 10.053 ( -0.607 0.612 0.908) 1.252 10.478 ( 1.823 3.047 1.148) 3.731 10.666 ( 0.844 -0.439 -3.326) 3.459 10.882 ( -0.800 5.200 2.336) 5.756 11.120 ( 0.187 -4.482 -0.280) 4.494 ======================= Grid point 124 (59/90) ======================= q-point: ( 0.74 -0.14 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.578 ( -0.281 0.281 -0.230) 0.460 1.598 ( -0.134 0.134 -3.826) 3.831 1.807 ( 0.229 -0.229 -2.182) 2.206 1.818 ( 1.442 -1.442 -0.017) 2.039 2.065 ( 0.643 -0.643 -4.469) 4.561 2.187 ( 5.687 -5.687 -3.746) 8.873 2.642 ( 0.734 -0.734 8.065) 8.132 2.689 ( 2.840 -2.840 2.829) 4.912 4.548 ( -3.163 3.163 1.472) 4.709 4.620 ( 1.228 -1.228 -4.321) 4.656 4.852 ( -3.970 3.970 0.847) 5.677 4.978 ( 1.715 -1.715 0.954) 2.606 5.807 ( -0.706 0.706 -1.984) 2.221 5.836 ( 0.270 -0.270 -3.765) 3.785 5.869 ( -1.010 1.010 4.926) 5.129 5.951 ( 2.376 -2.376 3.001) 4.505 6.269 ( -2.395 2.395 -0.684) 3.456 6.333 ( 0.565 -0.565 -1.191) 1.434 10.050 ( -0.374 0.374 -0.401) 0.663 10.051 ( -0.434 0.434 0.192) 0.643 10.535 ( -2.879 2.879 0.161) 4.074 10.654 ( 2.750 -2.750 -0.454) 3.915 10.960 ( -2.844 2.844 1.403) 4.259 11.060 ( 2.100 -2.100 0.487) 3.009 ======================= Grid point 138 (60/90) ======================= q-point: ( 0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.371 ( 0.000 15.228 -0.000) 15.228 1.407 ( 0.000 15.654 -0.000) 15.654 1.880 ( -0.000 -0.572 0.000) 0.572 1.999 ( 0.000 1.496 -0.000) 1.496 2.530 ( 0.000 1.556 -0.000) 1.556 2.545 ( 0.000 24.969 -0.000) 24.969 2.686 ( 0.000 6.087 -0.000) 6.087 3.098 ( 0.000 0.176 -0.000) 0.176 3.128 ( 0.000 1.971 -0.000) 1.971 4.713 ( -0.000 -7.900 0.000) 7.900 4.956 ( -0.000 -5.798 0.000) 5.798 5.486 ( -0.000 -6.578 0.000) 6.578 5.579 ( -0.000 -1.219 0.000) 1.219 5.782 ( 0.000 4.483 -0.000) 4.483 5.981 ( -0.000 -3.686 0.000) 3.686 6.032 ( 0.000 3.121 -0.000) 3.121 6.105 ( -0.000 -0.627 0.000) 0.627 6.218 ( -0.000 -0.142 0.000) 0.142 9.858 ( -0.000 -0.954 0.000) 0.954 10.032 ( -0.000 -0.569 0.000) 0.569 10.386 ( 0.000 4.567 -0.000) 4.567 10.538 ( -0.000 -4.143 0.000) 4.143 10.691 ( -0.000 -0.004 0.000) 0.004 11.372 ( 0.000 1.048 -0.000) 1.048 ======================= Grid point 139 (61/90) ======================= q-point: ( 0.17 -0.17 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.588 ( -0.367 3.688 0.000) 3.706 1.648 ( 0.858 8.111 0.000) 8.156 1.821 ( -1.272 -2.730 -0.000) 3.011 2.038 ( -0.272 4.543 0.000) 4.551 2.522 ( -8.360 -2.846 0.000) 8.831 2.568 ( -1.410 2.466 0.000) 2.841 2.810 ( -9.444 -2.340 0.000) 9.729 3.097 ( -0.906 -2.430 -0.000) 2.594 3.488 ( 6.033 27.744 0.000) 28.392 4.608 ( 4.510 -6.021 -0.000) 7.523 4.842 ( 2.546 -6.824 -0.000) 7.284 5.309 ( -4.802 -6.804 -0.000) 8.328 5.570 ( 1.330 0.069 -0.000) 1.332 5.854 ( -1.132 2.712 0.000) 2.938 5.942 ( 1.916 -0.514 -0.000) 1.984 6.100 ( 1.049 -2.092 -0.000) 2.341 6.114 ( 2.288 2.060 -0.000) 3.079 6.210 ( -0.276 -0.024 0.000) 0.277 9.883 ( 1.959 1.503 -0.000) 2.469 10.027 ( 1.051 -1.335 -0.000) 1.699 10.408 ( 2.388 -1.257 -0.000) 2.699 10.583 ( -0.701 5.520 0.000) 5.565 10.722 ( 4.340 -0.542 -0.000) 4.374 11.340 ( -4.479 0.764 0.000) 4.543 ======================= Grid point 140 (62/90) ======================= q-point: ( 0.17 -0.17 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.574 ( -1.857 0.051 0.000) 1.858 1.709 ( -3.454 1.984 0.000) 3.983 1.773 ( -1.449 -0.961 0.000) 1.739 2.093 ( -5.928 1.778 0.000) 6.189 2.206 ( -12.247 -0.681 0.000) 12.266 2.489 ( -11.160 -1.770 0.000) 11.300 2.645 ( 2.714 1.511 -0.000) 3.106 2.961 ( -3.211 -5.571 -0.000) 6.430 4.121 ( 6.797 20.973 0.000) 22.047 4.639 ( 7.607 -4.672 -0.000) 8.927 4.800 ( 5.885 -6.488 -0.000) 8.760 5.035 ( -8.314 -6.735 0.000) 10.700 5.644 ( 2.876 2.683 -0.000) 3.934 5.857 ( -1.638 0.225 0.000) 1.653 5.968 ( 0.609 -0.494 -0.000) 0.784 6.067 ( 0.175 -2.436 -0.000) 2.442 6.174 ( 2.043 0.799 -0.000) 2.193 6.236 ( 0.992 0.883 -0.000) 1.328 9.965 ( 2.142 1.423 -0.000) 2.572 10.019 ( 1.150 -1.588 -0.000) 1.961 10.482 ( 4.016 1.164 -0.000) 4.181 10.610 ( -0.895 -0.228 0.000) 0.924 10.882 ( 5.263 5.434 0.000) 7.565 11.239 ( -6.027 -0.199 0.000) 6.031 ======================= Grid point 141 (63/90) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.605 ( -4.385 -0.193 0.000) 4.389 1.605 ( 0.193 4.385 0.000) 4.389 1.822 ( -7.389 -0.377 -0.000) 7.399 1.822 ( 0.377 7.389 0.000) 7.399 2.267 ( -9.100 1.431 0.000) 9.211 2.267 ( -1.431 9.100 0.000) 9.211 2.785 ( -2.323 -6.011 -0.000) 6.444 2.785 ( 6.011 2.323 -0.000) 6.444 4.573 ( -8.438 -5.459 -0.000) 10.050 4.573 ( 5.459 8.438 0.000) 10.050 4.806 ( 4.037 -4.952 -0.000) 6.389 4.806 ( 4.952 -4.037 0.000) 6.389 5.770 ( -3.432 -2.932 0.000) 4.514 5.770 ( 2.932 3.432 0.000) 4.514 6.004 ( -0.477 -1.367 0.000) 1.448 6.004 ( 1.367 0.477 0.000) 1.448 6.235 ( 0.148 -0.921 0.000) 0.933 6.235 ( 0.921 -0.148 0.000) 0.933 10.007 ( 0.567 -1.487 -0.000) 1.592 10.007 ( 1.487 -0.567 -0.000) 1.592 10.570 ( 0.083 -1.112 0.000) 1.115 10.570 ( 1.112 -0.083 0.000) 1.115 11.088 ( -5.256 -1.743 -0.000) 5.538 11.088 ( 1.743 5.256 0.000) 5.538 ======================= Grid point 148 (64/90) ======================= q-point: ( 0.38 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.591 ( -0.000 -4.209 -1.172) 4.369 1.756 ( 0.000 2.152 0.657) 2.250 1.849 ( -0.000 1.207 4.400) 4.562 2.154 ( 0.000 3.004 2.671) 4.020 2.468 ( 0.000 -2.803 -7.424) 7.936 2.644 ( -0.000 -1.141 0.415) 1.214 2.863 ( -0.000 -5.399 4.647) 7.123 3.054 ( -0.000 -3.520 0.580) 3.568 4.006 ( 0.000 20.284 0.525) 20.291 4.251 ( 0.000 -8.318 -11.119) 13.886 4.751 ( -0.000 -5.615 9.035) 10.638 5.236 ( 0.000 -1.953 -3.593) 4.089 5.593 ( -0.000 0.042 3.890) 3.890 5.872 ( 0.000 0.157 -1.579) 1.587 5.944 ( 0.000 2.581 -0.721) 2.680 6.062 ( -0.000 -1.546 0.265) 1.569 6.115 ( -0.000 0.371 0.473) 0.601 6.218 ( 0.000 0.472 -0.147) 0.494 9.919 ( 0.000 2.992 0.690) 3.071 9.993 ( -0.000 -1.225 0.232) 1.247 10.373 ( 0.000 2.037 -0.570) 2.115 10.622 ( -0.000 -1.851 -1.225) 2.220 10.748 ( 0.000 7.365 -0.729) 7.401 11.378 ( 0.000 -0.732 -0.787) 1.075 ======================= Grid point 149 (65/90) ======================= q-point: (-0.62 -0.18 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.514 ( 0.177 -1.723 -6.992) 7.203 1.747 ( -1.717 -2.740 -0.478) 3.268 1.847 ( -1.099 0.339 2.128) 2.419 2.145 ( -5.344 -2.762 -3.700) 7.062 2.319 ( -2.439 -3.112 -2.298) 4.573 2.551 ( -2.732 -4.308 -0.006) 5.102 2.750 ( -1.575 -1.165 9.367) 9.570 2.921 ( -2.565 -5.845 2.647) 6.910 4.040 ( 10.728 -13.005 -18.141) 24.765 4.514 ( 1.713 16.245 3.952) 16.807 4.702 ( 3.581 -2.350 11.066) 11.866 5.122 ( -7.765 -1.394 -1.324) 8.000 5.657 ( 2.809 2.981 1.510) 4.365 5.881 ( -1.163 0.064 -1.676) 2.041 5.958 ( -1.093 0.777 -0.797) 1.560 6.033 ( -0.157 -1.037 -0.520) 1.170 6.142 ( 1.804 0.390 0.886) 2.047 6.231 ( 1.064 -0.494 0.272) 1.204 9.966 ( 0.902 -0.719 0.977) 1.512 9.986 ( 0.484 0.391 0.853) 1.056 10.461 ( 0.444 4.513 -2.493) 5.175 10.612 ( 0.147 1.026 -0.208) 1.058 10.925 ( 2.457 7.420 -2.824) 8.311 11.312 ( -3.547 -2.018 -0.855) 4.170 ======================= Grid point 150 (66/90) ======================= q-point: (-0.62 -0.18 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.568 ( -0.886 0.886 -8.845) 8.933 1.599 ( 0.883 -0.883 -4.097) 4.283 1.845 ( -1.226 1.226 -4.349) 4.682 1.987 ( -0.408 0.408 -1.913) 1.998 2.292 ( 0.381 -0.381 -2.412) 2.471 2.467 ( 0.726 -0.726 6.339) 6.422 2.765 ( 1.278 -1.278 5.147) 5.455 2.790 ( 0.632 -0.632 7.463) 7.516 4.028 ( 13.892 -13.892 -19.024) 27.347 4.661 ( 4.158 -4.158 15.987) 17.034 4.891 ( -12.515 -0.940 -0.254) 12.553 4.891 ( 0.921 12.534 -0.223) 12.570 5.782 ( -0.098 0.098 -0.547) 0.564 5.795 ( -1.009 1.009 -0.227) 1.444 5.974 ( -1.077 1.077 -1.478) 2.122 6.013 ( 0.210 -0.210 0.097) 0.312 6.172 ( 0.924 -0.924 -0.905) 1.589 6.236 ( 1.466 -1.466 1.755) 2.717 9.975 ( 1.186 -1.186 1.189) 2.056 9.980 ( 1.082 -1.082 1.288) 2.001 10.516 ( -2.963 2.963 -4.979) 6.508 10.636 ( -1.407 1.407 1.786) 2.674 11.082 ( -1.942 1.942 -5.660) 6.291 11.202 ( -1.085 1.085 0.991) 1.827 ======================= Grid point 157 (67/90) ======================= q-point: (-0.41 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.268 ( 0.000 -2.397 -13.788) 13.994 1.623 ( -0.000 -9.277 -6.394) 11.268 1.832 ( -0.000 -2.489 -0.156) 2.494 2.024 ( -0.000 -8.736 -5.318) 10.227 2.248 ( -0.000 -2.698 0.807) 2.816 2.520 ( -0.000 -2.747 4.507) 5.279 2.896 ( -0.000 -3.273 9.594) 10.137 2.901 ( -0.000 -5.090 4.917) 7.077 3.164 ( 0.000 -16.863 -24.567) 29.797 4.866 ( 0.000 13.510 0.396) 13.516 4.929 ( -0.000 2.273 16.884) 17.037 5.168 ( 0.000 -0.174 -1.116) 1.129 5.690 ( 0.000 1.781 -1.056) 2.070 5.837 ( 0.000 -1.363 -4.235) 4.449 5.971 ( 0.000 1.659 -0.157) 1.666 6.030 ( -0.000 0.303 0.361) 0.472 6.161 ( -0.000 -0.971 1.974) 2.200 6.199 ( 0.000 0.035 -0.250) 0.252 9.953 ( -0.000 -1.445 2.056) 2.513 10.002 ( -0.000 -1.926 2.147) 2.884 10.523 ( 0.000 8.538 -7.036) 11.064 10.684 ( 0.000 6.115 -0.287) 6.122 10.930 ( 0.000 3.883 -6.428) 7.510 11.262 ( -0.000 -4.433 -0.964) 4.537 ======================= Grid point 158 (68/90) ======================= q-point: (-0.41 -0.19 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.348 ( 0.400 -0.400 -16.327) 16.337 1.381 ( 2.612 -2.612 -12.834) 13.355 1.792 ( 0.005 -0.005 -2.466) 2.466 1.889 ( 2.741 -2.741 -1.506) 4.158 2.212 ( 3.893 -3.893 -2.186) 5.923 2.503 ( 1.141 -1.141 7.042) 7.224 2.826 ( 2.071 -2.071 7.579) 8.125 2.867 ( 3.371 -3.371 9.586) 10.706 3.022 ( 11.835 -11.835 -24.922) 30.020 4.958 ( -1.319 1.319 19.964) 20.051 5.079 ( -3.910 3.910 -0.973) 5.614 5.088 ( -3.529 3.529 -0.773) 5.050 5.735 ( 0.490 -0.490 -3.978) 4.038 5.798 ( -0.548 0.548 -4.375) 4.443 6.013 ( -0.702 0.702 0.399) 1.070 6.014 ( -0.400 0.400 0.260) 0.623 6.142 ( 0.621 -0.621 1.694) 1.908 6.212 ( 0.592 -0.592 1.126) 1.404 9.949 ( 1.524 -1.524 2.422) 3.242 9.958 ( 1.691 -1.691 2.546) 3.493 10.632 ( -8.040 8.040 -7.673) 13.718 10.759 ( -3.361 3.361 0.193) 4.757 11.005 ( -0.344 0.344 -8.276) 8.290 11.175 ( 2.719 -2.719 -1.077) 3.994 ======================= Grid point 166 (69/90) ======================= q-point: (-0.20 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.971 ( 0.000 -0.000 -22.917) 22.917 0.971 ( 0.000 -0.000 -22.917) 22.917 1.569 ( 0.000 -0.000 -37.074) 37.074 1.791 ( -0.000 0.000 0.051) 0.051 1.791 ( -0.000 0.000 0.051) 0.051 2.606 ( 0.000 -0.000 -2.535) 2.535 2.658 ( -0.000 0.000 8.295) 8.295 2.953 ( -0.000 0.000 8.680) 8.680 2.953 ( -0.000 0.000 8.680) 8.680 5.133 ( 0.000 -0.000 -1.344) 1.344 5.133 ( 0.000 -0.000 -1.344) 1.344 5.356 ( -0.000 0.000 16.425) 16.425 5.623 ( 0.000 -0.000 -4.423) 4.423 5.702 ( 0.000 -0.000 -5.303) 5.303 6.035 ( -0.000 0.000 0.954) 0.954 6.035 ( -0.000 0.000 0.954) 0.954 6.180 ( -0.000 0.000 1.766) 1.766 6.214 ( 0.000 -0.000 -0.870) 0.870 9.965 ( -0.000 0.000 2.984) 2.984 9.965 ( -0.000 0.000 2.984) 2.984 10.838 ( 0.000 -0.000 -9.146) 9.146 10.838 ( 0.000 -0.000 -9.146) 9.146 10.843 ( -0.000 0.000 0.090) 0.090 10.917 ( 0.000 -0.000 -1.364) 1.364 ======================= Grid point 170 (70/90) ======================= q-point: (-0.20 -0.20 0.64) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.566 ( 0.631 0.631 -1.517) 1.760 1.629 ( -1.799 -1.799 -0.816) 2.672 1.808 ( -0.194 -0.194 -0.696) 0.748 1.808 ( -0.895 -0.895 -1.676) 2.100 2.122 ( -3.768 -3.768 -9.377) 10.786 2.134 ( -2.634 -2.634 0.944) 3.843 2.575 ( 2.177 2.177 2.782) 4.150 2.747 ( -5.218 -5.218 7.460) 10.493 4.449 ( 8.591 8.591 -8.197) 14.656 4.680 ( -3.007 -3.007 1.977) 4.690 4.893 ( 1.528 1.528 4.253) 4.770 4.970 ( -2.444 -2.444 0.369) 3.475 5.781 ( 2.008 2.008 -4.170) 5.045 5.832 ( 0.601 0.601 0.175) 0.867 5.924 ( -1.310 -1.310 5.459) 5.765 5.925 ( -2.206 -2.206 0.717) 3.201 6.266 ( 2.542 2.542 -0.984) 3.728 6.335 ( -0.576 -0.576 -1.072) 1.346 10.044 ( 0.764 0.764 -0.540) 1.208 10.058 ( -0.103 -0.103 0.504) 0.525 10.542 ( 2.792 2.792 0.778) 4.025 10.637 ( -1.751 -1.751 -1.947) 3.149 10.965 ( 2.626 2.626 1.755) 4.107 11.055 ( -1.866 -1.866 -0.007) 2.639 ======================= Grid point 184 (71/90) ======================= q-point: ( 0.22 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.577 ( 0.000 4.871 -0.000) 4.871 1.645 ( 0.000 8.436 -0.000) 8.436 1.836 ( -0.000 -2.809 0.000) 2.809 2.040 ( 0.000 3.561 -0.000) 3.561 2.583 ( 0.000 2.965 -0.000) 2.965 2.610 ( -0.000 -1.443 0.000) 1.443 2.920 ( -0.000 -0.752 0.000) 0.752 3.095 ( -0.000 -0.879 0.000) 0.879 3.430 ( 0.000 28.234 -0.000) 28.234 4.559 ( -0.000 -7.606 0.000) 7.606 4.815 ( -0.000 -8.368 0.000) 8.368 5.362 ( -0.000 -5.441 0.000) 5.441 5.554 ( -0.000 -0.982 0.000) 0.982 5.872 ( 0.000 4.384 -0.000) 4.384 5.913 ( -0.000 -2.620 0.000) 2.620 6.086 ( -0.000 -1.219 0.000) 1.219 6.093 ( 0.000 2.272 -0.000) 2.272 6.213 ( -0.000 -0.137 0.000) 0.137 9.862 ( 0.000 1.464 -0.000) 1.464 10.016 ( -0.000 -1.012 0.000) 1.012 10.382 ( -0.000 -2.200 0.000) 2.200 10.593 ( 0.000 7.287 -0.000) 7.287 10.674 ( -0.000 -1.625 0.000) 1.625 11.388 ( 0.000 0.441 -0.000) 0.441 ======================= Grid point 185 (72/90) ======================= q-point: ( 0.22 -0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.601 ( -0.691 -0.549 0.000) 0.883 1.753 ( -0.707 2.289 0.000) 2.396 1.788 ( -0.639 -0.298 0.000) 0.705 2.136 ( 0.318 4.126 0.000) 4.138 2.451 ( -10.056 -4.248 0.000) 10.916 2.612 ( -1.105 1.525 0.000) 1.883 2.717 ( -8.421 -6.280 0.000) 10.505 3.021 ( -2.471 -5.163 -0.000) 5.724 4.023 ( 3.029 24.556 0.000) 24.742 4.481 ( 6.998 -6.910 -0.000) 9.835 4.683 ( 5.045 -8.769 -0.000) 10.117 5.195 ( -6.898 -4.356 0.000) 8.158 5.587 ( 2.724 1.743 -0.000) 3.234 5.883 ( -0.730 0.725 0.000) 1.029 5.954 ( 0.588 1.084 0.000) 1.234 6.061 ( 0.231 -1.590 -0.000) 1.607 6.132 ( 1.899 0.087 -0.000) 1.901 6.223 ( 0.323 0.879 0.000) 0.937 9.927 ( 1.445 2.574 0.000) 2.952 9.999 ( 0.737 -1.491 -0.000) 1.663 10.409 ( 2.869 1.888 -0.000) 3.435 10.627 ( -0.679 -1.093 -0.000) 1.287 10.791 ( 3.457 7.330 0.000) 8.104 11.344 ( -4.018 -0.451 0.000) 4.043 ======================= Grid point 186 (73/90) ======================= q-point: (-0.78 -0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.595 ( 0.136 1.978 0.000) 1.983 1.706 ( -4.035 -3.082 0.000) 5.077 1.807 ( -0.073 5.879 0.000) 5.880 2.039 ( -11.437 -4.329 0.000) 12.229 2.279 ( -0.780 4.701 0.000) 4.765 2.439 ( -7.505 -3.409 0.000) 8.243 2.679 ( 4.102 1.724 -0.000) 4.450 2.837 ( -2.809 -6.540 -0.000) 7.118 4.459 ( 5.420 7.638 0.000) 9.365 4.521 ( 9.176 -6.977 -0.000) 11.528 4.684 ( 5.776 0.083 -0.000) 5.777 4.934 ( -11.070 -3.363 0.000) 11.570 5.708 ( 3.231 3.704 0.000) 4.915 5.839 ( -3.481 -1.887 0.000) 3.960 5.972 ( 1.146 1.001 -0.000) 1.521 6.027 ( -0.905 -1.633 -0.000) 1.867 6.192 ( 2.646 0.776 -0.000) 2.758 6.236 ( 0.307 -0.890 -0.000) 0.941 9.979 ( 1.297 -0.206 -0.000) 1.313 9.992 ( 0.881 -1.043 -0.000) 1.365 10.522 ( 2.315 2.820 0.000) 3.648 10.591 ( -1.167 -0.883 0.000) 1.463 11.020 ( 3.713 7.581 0.000) 8.442 11.217 ( -6.205 -1.932 0.000) 6.499 ======================= Grid point 195 (74/90) ======================= q-point: (-0.57 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.513 ( 0.000 -2.665 -7.253) 7.727 1.761 ( -0.000 -2.069 0.940) 2.272 1.859 ( -0.000 -0.157 2.567) 2.572 2.184 ( -0.000 0.122 0.672) 0.684 2.366 ( -0.000 -7.123 -6.218) 9.455 2.580 ( -0.000 -5.322 -0.527) 5.348 2.771 ( -0.000 -3.457 9.419) 10.033 2.949 ( -0.000 -6.743 2.476) 7.183 3.918 ( 0.000 -14.128 -20.404) 24.818 4.497 ( 0.000 16.002 5.116) 16.800 4.665 ( -0.000 -0.684 11.406) 11.427 5.207 ( 0.000 -1.026 -1.873) 2.136 5.624 ( 0.000 3.055 1.840) 3.566 5.889 ( 0.000 1.343 -1.803) 2.248 5.975 ( 0.000 0.582 -1.662) 1.761 6.037 ( -0.000 -0.888 -0.203) 0.911 6.118 ( -0.000 0.036 2.221) 2.221 6.221 ( -0.000 -0.480 -0.402) 0.626 9.956 ( -0.000 -1.081 0.930) 1.426 9.981 ( -0.000 0.905 0.878) 1.261 10.457 ( 0.000 6.088 -1.721) 6.326 10.612 ( 0.000 1.693 -1.248) 2.103 10.897 ( 0.000 7.198 -2.481) 7.614 11.348 ( -0.000 -2.213 -1.055) 2.452 ======================= Grid point 196 (75/90) ======================= q-point: (-0.57 -0.23 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.515 ( 2.481 1.262 -8.424) 8.872 1.653 ( -2.251 -5.886 -2.265) 6.696 1.858 ( 0.126 1.087 -3.601) 3.764 2.052 ( -5.739 -5.841 -5.820) 10.046 2.268 ( 2.016 -1.887 -0.372) 2.786 2.454 ( 0.214 -4.922 4.076) 6.394 2.724 ( 1.612 -1.910 8.930) 9.273 2.797 ( -0.202 -6.088 5.910) 8.487 3.765 ( 11.152 -13.547 -23.838) 29.600 4.583 ( 2.960 -2.742 20.528) 20.921 4.884 ( -0.005 13.637 -0.481) 13.646 5.106 ( -8.094 -0.357 -0.900) 8.151 5.735 ( 2.254 4.512 -0.763) 5.101 5.867 ( -3.544 -1.180 -2.245) 4.358 5.982 ( 0.014 1.550 -0.233) 1.567 6.020 ( -0.564 -0.397 -0.491) 0.846 6.140 ( 1.948 -0.682 0.872) 2.240 6.209 ( 1.094 -1.631 1.021) 2.213 9.940 ( 1.622 -1.389 1.245) 2.472 9.969 ( 0.309 -2.205 1.480) 2.674 10.580 ( -2.851 7.141 -3.862) 8.605 10.671 ( -1.805 4.301 0.347) 4.677 11.059 ( 2.508 5.774 -4.260) 7.601 11.258 ( -2.941 -3.187 -1.058) 4.464 ======================= Grid point 204 (76/90) ======================= q-point: (-0.36 -0.24 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.281 ( 0.000 2.728 -16.674) 16.896 1.426 ( 0.000 -9.171 -11.657) 14.832 1.799 ( 0.000 -0.442 -1.841) 1.893 1.869 ( -0.000 -5.965 -3.457) 6.895 2.150 ( 0.000 -6.607 -6.447) 9.231 2.491 ( -0.000 -0.331 8.129) 8.136 2.807 ( -0.000 -3.621 5.155) 6.300 2.819 ( -0.000 -3.760 9.647) 10.354 2.903 ( 0.000 -8.717 -20.891) 22.637 4.972 ( -0.000 1.928 21.651) 21.736 5.081 ( 0.000 7.508 -1.318) 7.623 5.162 ( 0.000 -0.324 -1.082) 1.129 5.723 ( 0.000 1.044 -4.937) 5.046 5.812 ( 0.000 -0.546 -5.767) 5.793 6.003 ( 0.000 1.282 0.657) 1.441 6.031 ( -0.000 -0.670 0.891) 1.115 6.138 ( -0.000 -0.560 2.195) 2.266 6.204 ( -0.000 0.249 1.315) 1.339 9.926 ( -0.000 -1.133 2.442) 2.693 9.945 ( -0.000 -2.826 2.610) 3.848 10.734 ( 0.000 11.663 -6.492) 13.348 10.795 ( 0.000 4.395 -0.065) 4.395 10.989 ( 0.000 2.002 -8.349) 8.586 11.149 ( -0.000 -6.958 -2.480) 7.387 ======================= Grid point 231 (77/90) ======================= q-point: ( 0.28 -0.28 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.606 ( -0.000 -0.414 0.000) 0.414 1.754 ( 0.000 2.590 -0.000) 2.590 1.798 ( -0.000 -0.552 0.000) 0.552 2.126 ( 0.000 3.961 -0.000) 3.961 2.558 ( -0.000 -4.046 0.000) 4.046 2.625 ( 0.000 1.079 -0.000) 1.079 2.813 ( -0.000 -8.081 0.000) 8.081 3.047 ( -0.000 -4.225 0.000) 4.225 3.994 ( 0.000 25.834 -0.000) 25.834 4.403 ( -0.000 -8.112 0.000) 8.112 4.627 ( -0.000 -9.742 0.000) 9.742 5.274 ( -0.000 -3.339 0.000) 3.339 5.552 ( 0.000 1.112 -0.000) 1.112 5.887 ( 0.000 0.012 -0.000) 0.012 5.951 ( 0.000 3.284 -0.000) 3.284 6.060 ( -0.000 -1.310 0.000) 1.310 6.110 ( -0.000 -0.423 0.000) 0.423 6.220 ( 0.000 0.671 -0.000) 0.671 9.912 ( 0.000 3.116 -0.000) 3.116 9.991 ( -0.000 -1.459 0.000) 1.459 10.379 ( 0.000 2.258 -0.000) 2.258 10.635 ( -0.000 -1.879 0.000) 1.879 10.755 ( 0.000 8.425 -0.000) 8.425 11.386 ( -0.000 -0.665 0.000) 0.665 ======================= Grid point 232 (78/90) ======================= q-point: (-0.72 -0.28 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.594 ( 0.054 -0.107 -0.000) 0.120 1.751 ( -0.796 -2.758 -0.000) 2.871 1.815 ( -0.433 3.516 0.000) 3.542 2.180 ( -1.100 0.048 0.000) 1.101 2.351 ( -6.932 -5.488 0.000) 8.841 2.570 ( -5.293 -7.715 -0.000) 9.356 2.632 ( 0.846 0.107 -0.000) 0.853 2.893 ( -2.612 -7.360 -0.000) 7.810 4.323 ( 7.763 -6.981 -0.000) 10.441 4.363 ( 5.282 -0.796 -0.000) 5.342 4.599 ( 2.491 9.102 0.000) 9.437 5.135 ( -8.170 -1.798 0.000) 8.365 5.643 ( 3.019 3.941 0.000) 4.964 5.898 ( -1.674 0.493 0.000) 1.746 5.965 ( -0.943 0.249 0.000) 0.976 6.040 ( -0.417 -0.665 -0.000) 0.785 6.133 ( 3.113 0.046 -0.000) 3.113 6.228 ( 0.365 -0.553 -0.000) 0.663 9.957 ( 0.860 -0.703 -0.000) 1.110 9.977 ( 0.525 -0.148 -0.000) 0.545 10.485 ( 1.308 5.463 0.000) 5.618 10.614 ( -0.973 0.711 0.000) 1.205 10.951 ( 2.819 8.048 0.000) 8.528 11.320 ( -3.781 -1.903 0.000) 4.233 ======================= Grid point 234 (79/90) ======================= q-point: ( 0.28 0.72 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.639 ( -2.042 -3.095 -0.000) 3.708 1.639 ( 3.095 2.042 -0.000) 3.708 1.961 ( -7.109 -1.748 0.000) 7.321 1.961 ( 1.748 7.109 0.000) 7.321 2.355 ( -1.621 -3.205 -0.000) 3.591 2.355 ( 3.205 1.621 0.000) 3.591 2.713 ( -1.579 -5.466 -0.000) 5.689 2.713 ( 5.466 1.579 -0.000) 5.689 4.358 ( 9.187 -9.297 0.000) 13.071 4.358 ( 9.297 -9.187 0.000) 13.071 4.894 ( -13.178 -0.862 0.000) 13.206 4.894 ( 0.862 13.178 0.000) 13.206 5.792 ( -4.685 -2.573 0.000) 5.345 5.792 ( 2.573 4.685 0.000) 5.345 6.000 ( -1.155 -0.728 0.000) 1.365 6.000 ( 0.728 1.155 0.000) 1.365 6.200 ( 0.557 -2.066 -0.000) 2.140 6.200 ( 2.066 -0.557 0.000) 2.140 9.966 ( 0.742 -1.729 -0.000) 1.881 9.966 ( 1.729 -0.742 -0.000) 1.881 10.591 ( -2.988 1.717 -0.000) 3.446 10.591 ( -1.717 2.988 0.000) 3.446 11.165 ( -5.686 -2.346 -0.000) 6.151 11.165 ( 2.346 5.686 0.000) 6.151 ======================= Grid point 243 (80/90) ======================= q-point: (-0.51 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.489 ( 0.000 -0.103 -9.136) 9.136 1.675 ( -0.000 -6.064 -0.465) 6.082 1.854 ( 0.000 0.045 -2.212) 2.212 2.136 ( -0.000 -6.749 -5.684) 8.824 2.234 ( -0.000 -3.476 0.052) 3.476 2.455 ( -0.000 -6.357 2.373) 6.785 2.706 ( -0.000 -3.475 10.170) 10.748 2.798 ( -0.000 -7.853 5.111) 9.370 3.641 ( 0.000 -12.699 -26.687) 29.555 4.553 ( -0.000 -1.865 22.409) 22.487 4.885 ( 0.000 13.884 -0.609) 13.898 5.191 ( 0.000 -0.611 -1.057) 1.221 5.709 ( 0.000 5.136 -0.862) 5.208 5.910 ( 0.000 0.400 -3.463) 3.486 5.981 ( 0.000 0.478 -0.755) 0.893 6.026 ( -0.000 -0.275 -0.223) 0.354 6.115 ( -0.000 -0.524 2.987) 3.033 6.197 ( -0.000 -1.731 0.314) 1.760 9.923 ( -0.000 -1.820 1.226) 2.194 9.966 ( -0.000 -2.464 1.529) 2.900 10.611 ( 0.000 9.024 -2.590) 9.388 10.693 ( 0.000 5.755 -0.796) 5.809 11.028 ( 0.000 5.627 -4.012) 6.911 11.290 ( -0.000 -3.610 -1.681) 3.982 ======================= Grid point 244 (81/90) ======================= q-point: (-0.51 -0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.536 ( 1.952 -1.952 -4.493) 5.273 1.544 ( 1.871 -1.871 -4.931) 5.596 1.893 ( -0.772 0.772 -8.336) 8.407 1.954 ( 1.776 -1.776 -5.062) 5.651 2.230 ( 2.311 -2.311 -0.895) 3.389 2.375 ( 2.461 -2.461 6.825) 7.661 2.672 ( 3.006 -3.006 7.667) 8.767 2.695 ( 3.686 -3.686 8.605) 10.060 3.531 ( 9.002 -9.002 -29.254) 31.904 4.541 ( 1.270 -1.270 25.150) 25.214 5.102 ( -3.857 3.857 -0.962) 5.539 5.103 ( -3.816 3.816 -0.704) 5.442 5.810 ( -1.336 1.336 -4.025) 4.446 5.863 ( -2.297 2.297 -2.195) 3.921 6.008 ( -0.293 0.293 0.063) 0.420 6.014 ( -0.080 0.080 -0.273) 0.295 6.113 ( 1.821 -1.821 0.958) 2.748 6.177 ( 1.245 -1.245 2.604) 3.143 9.914 ( 1.580 -1.580 1.326) 2.599 9.919 ( 1.722 -1.722 1.578) 2.902 10.726 ( -6.564 6.564 -2.892) 9.723 10.756 ( -3.703 3.703 0.126) 5.239 11.136 ( -0.707 0.707 -5.741) 5.827 11.202 ( 1.155 -1.155 -1.343) 2.114 ======================= Grid point 252 (82/90) ======================= q-point: (-0.30 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.321 ( 0.000 -0.000 -14.736) 14.736 1.321 ( 0.000 -0.000 -14.736) 14.736 1.807 ( 0.000 -0.000 -2.551) 2.551 1.807 ( 0.000 -0.000 -2.551) 2.551 2.056 ( 0.000 -0.000 -13.952) 13.952 2.491 ( -0.000 0.000 9.554) 9.554 2.776 ( -0.000 0.000 10.360) 10.360 2.776 ( -0.000 0.000 10.360) 10.360 2.810 ( 0.000 -0.000 -22.955) 22.955 4.994 ( -0.000 0.000 23.042) 23.042 5.158 ( 0.000 -0.000 -1.299) 1.299 5.158 ( 0.000 -0.000 -1.299) 1.299 5.730 ( 0.000 -0.000 -6.685) 6.685 5.813 ( 0.000 -0.000 -6.754) 6.754 6.017 ( -0.000 0.000 1.036) 1.036 6.017 ( -0.000 0.000 1.036) 1.036 6.137 ( -0.000 0.000 3.120) 3.120 6.207 ( -0.000 0.000 1.728) 1.728 9.914 ( -0.000 0.000 2.528) 2.528 9.914 ( -0.000 0.000 2.528) 2.528 10.841 ( -0.000 0.000 0.073) 0.073 10.928 ( -0.000 0.000 0.323) 0.323 11.009 ( 0.000 -0.000 -9.079) 9.079 11.009 ( 0.000 -0.000 -9.079) 9.079 ======================= Grid point 279 (83/90) ======================= q-point: (-0.67 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.593 ( -0.000 -0.742 0.000) 0.742 1.756 ( -0.000 -2.232 0.000) 2.232 1.820 ( 0.000 2.537 -0.000) 2.537 2.176 ( 0.000 1.104 -0.000) 1.104 2.438 ( -0.000 -8.014 0.000) 8.014 2.626 ( -0.000 -0.890 0.000) 0.890 2.628 ( -0.000 -9.881 0.000) 9.881 2.924 ( -0.000 -7.910 0.000) 7.910 4.236 ( -0.000 -8.315 0.000) 8.315 4.304 ( -0.000 -3.016 0.000) 3.016 4.576 ( 0.000 13.080 -0.000) 13.080 5.225 ( -0.000 -1.694 0.000) 1.694 5.606 ( 0.000 4.302 -0.000) 4.302 5.907 ( 0.000 1.771 -0.000) 1.771 5.992 ( 0.000 0.542 -0.000) 0.542 6.044 ( 0.000 0.127 -0.000) 0.127 6.089 ( -0.000 -1.409 0.000) 1.409 6.224 ( -0.000 -0.529 0.000) 0.529 9.948 ( -0.000 -1.108 0.000) 1.108 9.972 ( 0.000 0.364 -0.000) 0.364 10.472 ( 0.000 6.710 -0.000) 6.710 10.625 ( 0.000 1.558 -0.000) 1.558 10.921 ( 0.000 7.959 -0.000) 7.959 11.360 ( -0.000 -1.995 0.000) 1.995 ======================= Grid point 281 (84/90) ======================= q-point: (-0.67 -0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.589 ( 1.787 -0.517 -0.000) 1.861 1.668 ( -0.823 -4.979 -0.000) 5.046 1.906 ( 2.016 5.179 0.000) 5.557 2.125 ( -6.619 -5.531 0.000) 8.626 2.270 ( 3.197 -1.666 -0.000) 3.605 2.410 ( -2.354 -7.876 -0.000) 8.221 2.626 ( 3.146 -0.858 -0.000) 3.261 2.738 ( -0.838 -7.791 -0.000) 7.836 4.169 ( 7.656 -7.170 -0.000) 10.489 4.210 ( 5.890 -9.227 -0.000) 10.947 4.889 ( -0.113 14.075 0.000) 14.075 5.114 ( -8.235 -0.451 0.000) 8.247 5.742 ( 2.177 5.811 0.000) 6.206 5.890 ( -4.718 -1.100 0.000) 4.844 5.983 ( 0.519 1.474 0.000) 1.562 6.027 ( -1.146 -0.672 0.000) 1.328 6.132 ( 3.943 -0.136 -0.000) 3.946 6.197 ( 0.274 -2.595 -0.000) 2.610 9.929 ( 1.617 -1.503 -0.000) 2.208 9.955 ( 0.350 -2.284 -0.000) 2.311 10.616 ( -1.289 7.191 0.000) 7.306 10.666 ( -3.287 4.155 0.000) 5.298 11.100 ( 2.976 6.513 0.000) 7.161 11.269 ( -3.720 -3.108 0.000) 4.847 ======================= Grid point 292 (85/90) ======================= q-point: (-0.46 -0.34 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.489 ( 0.000 -0.177 -5.986) 5.989 1.548 ( -0.000 -5.648 -2.633) 6.232 1.873 ( 0.000 1.813 -6.217) 6.476 1.975 ( 0.000 -6.996 -7.213) 10.049 2.195 ( -0.000 -1.904 -0.637) 2.007 2.355 ( -0.000 -3.124 6.486) 7.199 2.634 ( -0.000 -3.317 9.220) 9.798 2.658 ( -0.000 -5.620 7.645) 9.488 3.436 ( 0.000 -7.320 -31.856) 32.686 4.530 ( -0.000 -0.466 26.815) 26.819 5.102 ( 0.000 7.485 -0.840) 7.532 5.181 ( 0.000 -0.361 -0.816) 0.892 5.811 ( 0.000 4.357 -4.280) 6.108 5.913 ( 0.000 0.575 -4.889) 4.922 5.994 ( 0.000 0.577 0.272) 0.638 6.021 ( -0.000 -0.528 -0.009) 0.528 6.090 ( -0.000 -1.845 2.746) 3.308 6.164 ( -0.000 -1.193 2.924) 3.158 9.891 ( -0.000 -1.245 1.385) 1.862 9.907 ( -0.000 -2.718 1.493) 3.101 10.787 ( 0.000 6.777 -0.524) 6.797 10.812 ( 0.000 6.301 -1.134) 6.402 11.116 ( 0.000 3.074 -5.182) 6.025 11.208 ( -0.000 -4.383 -3.212) 5.434 ======================= Grid point 328 (86/90) ======================= q-point: (-0.61 -0.39 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.571 ( -0.000 -1.575 0.000) 1.575 1.675 ( -0.000 -5.373 0.000) 5.373 1.885 ( 0.000 3.618 -0.000) 3.618 2.186 ( 0.000 0.363 -0.000) 0.363 2.248 ( -0.000 -10.328 0.000) 10.328 2.437 ( -0.000 -8.879 0.000) 8.879 2.592 ( -0.000 -2.491 0.000) 2.491 2.746 ( -0.000 -9.306 0.000) 9.306 4.086 ( -0.000 -6.168 0.000) 6.168 4.147 ( -0.000 -8.273 0.000) 8.273 4.891 ( 0.000 14.224 -0.000) 14.224 5.201 ( -0.000 -0.835 0.000) 0.835 5.717 ( 0.000 6.535 -0.000) 6.535 5.947 ( 0.000 1.981 -0.000) 1.981 5.984 ( -0.000 -0.737 0.000) 0.737 6.056 ( 0.000 0.535 -0.000) 0.535 6.059 ( -0.000 -1.475 0.000) 1.475 6.193 ( -0.000 -2.589 0.000) 2.589 9.911 ( -0.000 -1.940 0.000) 1.940 9.952 ( -0.000 -2.524 0.000) 2.524 10.630 ( 0.000 8.621 -0.000) 8.621 10.703 ( 0.000 5.750 -0.000) 5.750 11.065 ( 0.000 6.284 -0.000) 6.284 11.307 ( -0.000 -3.132 0.000) 3.132 ======================= Grid point 330 (87/90) ======================= q-point: ( 0.39 0.61 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.575 ( 0.819 -3.767 -0.000) 3.855 1.575 ( 3.767 -0.819 -0.000) 3.855 2.006 ( -4.207 -4.840 0.000) 6.413 2.006 ( 4.840 4.207 0.000) 6.413 2.269 ( 0.309 -4.578 -0.000) 4.588 2.269 ( 4.578 -0.309 0.000) 4.588 2.598 ( 1.735 -5.559 -0.000) 5.824 2.598 ( 5.559 -1.735 -0.000) 5.824 4.055 ( 4.730 -4.784 -0.000) 6.727 4.055 ( 4.784 -4.730 0.000) 6.727 5.110 ( -7.736 -0.058 0.000) 7.737 5.110 ( 0.058 7.736 0.000) 7.737 5.866 ( -5.945 -0.663 0.000) 5.982 5.866 ( 0.663 5.945 0.000) 5.982 6.012 ( -1.200 -0.719 -0.000) 1.399 6.012 ( 0.719 1.200 0.000) 1.399 6.127 ( 1.044 -3.458 -0.000) 3.612 6.127 ( 3.458 -1.044 0.000) 3.612 9.903 ( 0.966 -2.323 -0.000) 2.516 9.903 ( 2.323 -0.966 -0.000) 2.516 10.752 ( -5.757 3.808 0.000) 6.902 10.752 ( -3.808 5.757 0.000) 6.902 11.203 ( -3.319 -2.860 0.000) 4.381 11.203 ( 2.860 3.319 0.000) 4.381 ======================= Grid point 342 (88/90) ======================= q-point: (-0.40 -0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.485 ( 0.000 -0.000 -3.977) 3.977 1.485 ( 0.000 -0.000 -3.977) 3.977 1.900 ( 0.000 -0.000 -6.948) 6.948 1.900 ( 0.000 -0.000 -6.948) 6.948 2.166 ( 0.000 -0.000 -2.283) 2.283 2.329 ( -0.000 0.000 7.909) 7.909 2.597 ( -0.000 0.000 8.714) 8.714 2.597 ( -0.000 0.000 8.714) 8.714 3.361 ( 0.000 -0.000 -33.945) 33.945 4.527 ( -0.000 0.000 28.321) 28.321 5.178 ( 0.000 -0.000 -0.787) 0.787 5.178 ( 0.000 -0.000 -0.787) 0.787 5.854 ( 0.000 -0.000 -6.759) 6.759 5.939 ( 0.000 -0.000 -6.907) 6.907 6.000 ( -0.000 0.000 0.682) 0.682 6.000 ( -0.000 0.000 0.682) 0.682 6.067 ( -0.000 0.000 4.535) 4.535 6.153 ( -0.000 0.000 4.127) 4.127 9.878 ( -0.000 0.000 1.403) 1.403 9.878 ( -0.000 0.000 1.403) 1.403 10.846 ( 0.000 -0.000 -0.766) 0.766 10.906 ( -0.000 0.000 1.844) 1.844 11.147 ( 0.000 -0.000 -5.639) 5.639 11.147 ( 0.000 -0.000 -5.639) 5.639 ======================= Grid point 380 (89/90) ======================= q-point: (-0.56 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.534 ( -0.000 -1.826 0.000) 1.826 1.566 ( -0.000 -4.805 0.000) 4.805 1.951 ( 0.000 2.743 -0.000) 2.743 2.061 ( -0.000 -7.393 0.000) 7.393 2.201 ( 0.000 1.129 -0.000) 1.129 2.284 ( -0.000 -6.056 0.000) 6.056 2.535 ( -0.000 -2.711 0.000) 2.711 2.578 ( -0.000 -6.760 0.000) 6.760 3.998 ( -0.000 -2.719 0.000) 2.719 4.017 ( -0.000 -4.464 0.000) 4.464 5.110 ( 0.000 7.459 -0.000) 7.459 5.189 ( -0.000 -0.401 0.000) 0.401 5.855 ( 0.000 6.928 -0.000) 6.928 5.973 ( -0.000 -0.381 0.000) 0.381 5.980 ( 0.000 1.259 -0.000) 1.259 6.032 ( -0.000 -1.312 0.000) 1.312 6.061 ( 0.000 0.043 -0.000) 0.043 6.123 ( -0.000 -4.231 0.000) 4.231 9.878 ( -0.000 -1.270 0.000) 1.270 9.894 ( -0.000 -2.646 0.000) 2.646 10.792 ( 0.000 6.884 -0.000) 6.884 10.818 ( 0.000 4.844 -0.000) 4.844 11.165 ( 0.000 3.482 -0.000) 3.482 11.240 ( -0.000 -3.274 0.000) 3.274 ======================= Grid point 431 (90/90) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.513 ( 0.000 -0.000 -0.000) 0.000 1.513 ( 0.000 -0.000 -0.000) 0.000 1.983 ( 0.000 -0.000 -0.000) 0.000 1.983 ( 0.000 -0.000 -0.000) 0.000 2.217 ( 0.000 -0.000 -4.235) 4.235 2.217 ( -0.000 0.000 4.235) 4.235 2.504 ( 0.000 -0.000 -0.000) 0.000 2.504 ( 0.000 -0.000 -0.000) 0.000 3.972 ( 0.000 -0.000 -32.565) 32.565 3.972 ( -0.000 0.000 32.565) 32.565 5.185 ( 0.000 -0.000 -0.000) 0.000 5.185 ( 0.000 -0.000 -0.000) 0.000 5.969 ( 0.000 -0.000 -5.782) 5.782 5.969 ( -0.000 0.000 5.782) 5.782 5.994 ( 0.000 -0.000 -0.000) 0.000 5.994 ( 0.000 -0.000 -0.000) 0.000 6.061 ( 0.000 -0.000 -5.861) 5.861 6.061 ( -0.000 0.000 5.861) 5.861 9.865 ( 0.000 -0.000 -0.000) 0.000 9.865 ( 0.000 -0.000 -0.000) 0.000 10.870 ( 0.000 -0.000 -1.862) 1.862 10.870 ( -0.000 0.000 1.862) 1.862 11.200 ( 0.000 -0.000 -0.000) 0.000 11.200 ( 0.000 -0.000 -0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/19440 10.0 751.237 751.237 1245.447 0.000 -0.000 0.000 3/19440 20.0 276.678 276.678 330.041 0.000 -0.000 0.000 3/19440 30.0 143.505 143.505 161.830 0.000 -0.000 0.000 3/19440 40.0 88.336 88.336 96.499 0.000 -0.000 0.000 3/19440 50.0 59.350 59.350 63.782 0.000 -0.000 0.000 3/19440 60.0 43.036 43.036 45.843 0.000 -0.000 0.000 3/19440 70.0 33.199 33.199 35.169 0.000 -0.000 0.000 3/19440 80.0 26.839 26.839 28.316 0.000 -0.000 0.000 3/19440 90.0 22.472 22.472 23.627 0.000 -0.000 0.000 3/19440 100.0 19.320 19.320 20.251 0.000 -0.000 0.000 3/19440 110.0 16.952 16.952 17.719 0.000 -0.000 0.000 3/19440 120.0 15.112 15.112 15.756 0.000 -0.000 0.000 3/19440 130.0 13.645 13.645 14.193 0.000 -0.000 0.000 3/19440 140.0 12.447 12.447 12.920 0.000 -0.000 0.000 3/19440 150.0 11.452 11.452 11.864 0.000 -0.000 0.000 3/19440 160.0 10.610 10.610 10.973 0.000 -0.000 0.000 3/19440 170.0 9.890 9.890 10.212 0.000 -0.000 0.000 3/19440 180.0 9.266 9.266 9.554 0.000 -0.000 0.000 3/19440 190.0 8.719 8.719 8.979 0.000 -0.000 0.000 3/19440 200.0 8.236 8.236 8.473 0.000 -0.000 0.000 3/19440 210.0 7.806 7.806 8.022 0.000 -0.000 0.000 3/19440 220.0 7.421 7.421 7.619 0.000 -0.000 0.000 3/19440 230.0 7.073 7.073 7.256 0.000 -0.000 0.000 3/19440 240.0 6.758 6.758 6.928 0.000 -0.000 0.000 3/19440 250.0 6.471 6.471 6.629 0.000 -0.000 0.000 3/19440 260.0 6.208 6.208 6.356 0.000 -0.000 0.000 3/19440 270.0 5.966 5.966 6.105 0.000 -0.000 0.000 3/19440 280.0 5.743 5.743 5.874 0.000 -0.000 0.000 3/19440 290.0 5.537 5.537 5.660 0.000 -0.000 0.000 3/19440 300.0 5.345 5.345 5.461 0.000 -0.000 0.000 3/19440 310.0 5.166 5.166 5.277 0.000 -0.000 0.000 3/19440 320.0 5.000 5.000 5.105 0.000 -0.000 0.000 3/19440 330.0 4.844 4.844 4.944 0.000 -0.000 0.000 3/19440 340.0 4.697 4.697 4.793 0.000 -0.000 0.000 3/19440 350.0 4.560 4.560 4.652 0.000 -0.000 0.000 3/19440 360.0 4.430 4.430 4.518 0.000 -0.000 0.000 3/19440 370.0 4.308 4.308 4.393 0.000 -0.000 0.000 3/19440 380.0 4.193 4.193 4.274 0.000 -0.000 0.000 3/19440 390.0 4.083 4.083 4.161 0.000 -0.000 0.000 3/19440 400.0 3.979 3.979 4.055 0.000 -0.000 0.000 3/19440 410.0 3.881 3.881 3.954 0.000 -0.000 0.000 3/19440 420.0 3.787 3.787 3.858 0.000 -0.000 0.000 3/19440 430.0 3.698 3.698 3.766 0.000 -0.000 0.000 3/19440 440.0 3.613 3.613 3.679 0.000 -0.000 0.000 3/19440 450.0 3.532 3.532 3.596 0.000 -0.000 0.000 3/19440 460.0 3.454 3.454 3.517 0.000 -0.000 0.000 3/19440 470.0 3.380 3.380 3.441 0.000 -0.000 0.000 3/19440 480.0 3.309 3.309 3.368 0.000 -0.000 0.000 3/19440 490.0 3.241 3.241 3.298 0.000 -0.000 0.000 3/19440 500.0 3.176 3.176 3.232 0.000 -0.000 0.000 3/19440 510.0 3.113 3.113 3.168 0.000 -0.000 0.000 3/19440 520.0 3.053 3.053 3.106 0.000 -0.000 0.000 3/19440 530.0 2.995 2.995 3.047 0.000 -0.000 0.000 3/19440 540.0 2.939 2.939 2.990 0.000 -0.000 0.000 3/19440 550.0 2.886 2.886 2.935 0.000 -0.000 0.000 3/19440 560.0 2.834 2.834 2.882 0.000 -0.000 0.000 3/19440 570.0 2.784 2.784 2.831 0.000 -0.000 0.000 3/19440 580.0 2.736 2.736 2.782 0.000 -0.000 0.000 3/19440 590.0 2.689 2.689 2.735 0.000 -0.000 0.000 3/19440 600.0 2.644 2.644 2.689 0.000 -0.000 0.000 3/19440 610.0 2.601 2.601 2.645 0.000 -0.000 0.000 3/19440 620.0 2.559 2.559 2.602 0.000 -0.000 0.000 3/19440 630.0 2.518 2.518 2.560 0.000 -0.000 0.000 3/19440 640.0 2.479 2.479 2.520 0.000 -0.000 0.000 3/19440 650.0 2.441 2.441 2.481 0.000 -0.000 0.000 3/19440 660.0 2.404 2.404 2.443 0.000 -0.000 0.000 3/19440 670.0 2.368 2.368 2.407 0.000 -0.000 0.000 3/19440 680.0 2.333 2.333 2.371 0.000 -0.000 0.000 3/19440 690.0 2.299 2.299 2.337 0.000 -0.000 0.000 3/19440 700.0 2.266 2.266 2.303 0.000 -0.000 0.000 3/19440 710.0 2.234 2.234 2.271 0.000 -0.000 0.000 3/19440 720.0 2.203 2.203 2.239 0.000 -0.000 0.000 3/19440 730.0 2.173 2.173 2.209 0.000 -0.000 0.000 3/19440 740.0 2.144 2.144 2.179 0.000 -0.000 0.000 3/19440 750.0 2.115 2.115 2.150 0.000 -0.000 0.000 3/19440 760.0 2.087 2.087 2.121 0.000 -0.000 0.000 3/19440 770.0 2.060 2.060 2.094 0.000 -0.000 0.000 3/19440 780.0 2.034 2.034 2.067 0.000 -0.000 0.000 3/19440 790.0 2.008 2.008 2.041 0.000 -0.000 0.000 3/19440 800.0 1.983 1.983 2.015 0.000 -0.000 0.000 3/19440 810.0 1.959 1.959 1.990 0.000 -0.000 0.000 3/19440 820.0 1.935 1.935 1.966 0.000 -0.000 0.000 3/19440 830.0 1.912 1.912 1.942 0.000 -0.000 0.000 3/19440 840.0 1.889 1.889 1.919 0.000 -0.000 0.000 3/19440 850.0 1.867 1.867 1.897 0.000 -0.000 0.000 3/19440 860.0 1.845 1.845 1.875 0.000 -0.000 0.000 3/19440 870.0 1.824 1.824 1.853 0.000 -0.000 0.000 3/19440 880.0 1.803 1.803 1.832 0.000 -0.000 0.000 3/19440 890.0 1.783 1.783 1.811 0.000 -0.000 0.000 3/19440 900.0 1.763 1.763 1.791 0.000 -0.000 0.000 3/19440 910.0 1.744 1.744 1.772 0.000 -0.000 0.000 3/19440 920.0 1.725 1.725 1.752 0.000 -0.000 0.000 3/19440 930.0 1.706 1.706 1.734 0.000 -0.000 0.000 3/19440 940.0 1.688 1.688 1.715 0.000 -0.000 0.000 3/19440 950.0 1.671 1.671 1.697 0.000 -0.000 0.000 3/19440 960.0 1.653 1.653 1.679 0.000 -0.000 0.000 3/19440 970.0 1.636 1.636 1.662 0.000 -0.000 0.000 3/19440 980.0 1.620 1.620 1.645 0.000 -0.000 0.000 3/19440 990.0 1.603 1.603 1.629 0.000 -0.000 0.000 3/19440 1000.0 1.587 1.587 1.612 0.000 -0.000 0.000 3/19440 Thermal conductivity related properties were written into "kappa-m1990.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:40:33]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|