----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 10:51:04]------------------------- 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: [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.350700165000000 2.350700165000000 8.181737260000000 b 2.350700165000000 -2.350700165000000 8.181737260000000 c 2.350700165000000 2.350700165000000 -8.181737260000000 Atomic positions (fractional): *1 Ca 0.33738549067395 0.33738549067395 0.00000000000000 40.078 *2 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 3 Ca 0.66261450932605 0.66261450932605 0.00000000000000 40.078 4 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 *5 Bi 0.14106345145895 0.14106345145895 0.00000000000000 208.980 6 Bi 0.85893654854105 0.85893654854105 0.00000000000000 208.980 *7 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.701400330000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.701400330000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.363474520000000 Atomic positions (fractional): *1 Ca 0.00000000000000 0.00000000000000 0.33738549067395 40.078 > 1 *2 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 2 3 Ca 0.50000000000000 0.50000000000000 0.16261450932605 40.078 > 3 4 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 4 5 Ca 0.50000000000000 0.50000000000000 0.83738549067395 40.078 > 1 6 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 > 2 7 Ca 0.00000000000000 0.00000000000000 0.66261450932605 40.078 > 3 8 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 > 4 *9 Bi 0.00000000000000 0.00000000000000 0.14106345145895 208.980 > 5 10 Bi 0.50000000000000 0.50000000000000 0.35893654854105 208.980 > 6 11 Bi 0.50000000000000 0.50000000000000 0.64106345145895 208.980 > 5 12 Bi 0.00000000000000 0.00000000000000 0.85893654854105 208.980 > 6 *13 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 7 14 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 7 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.104200990000001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.104200990000001 0.000000000000000 c 0.000000000000000 0.000000000000000 16.363474520000000 Atomic positions (fractional): *1 Ca 0.00000000000000 0.00000000000000 0.33738549067395 40.078 > 1 2 Ca 0.33333333333333 0.00000000000000 0.33738549067395 40.078 > 1 3 Ca 0.66666666666667 0.00000000000000 0.33738549067395 40.078 > 1 4 Ca 0.00000000000000 0.33333333333333 0.33738549067395 40.078 > 1 5 Ca 0.33333333333333 0.33333333333333 0.33738549067395 40.078 > 1 6 Ca 0.66666666666667 0.33333333333333 0.33738549067395 40.078 > 1 7 Ca 0.00000000000000 0.66666666666667 0.33738549067395 40.078 > 1 8 Ca 0.33333333333333 0.66666666666667 0.33738549067395 40.078 > 1 9 Ca 0.66666666666667 0.66666666666667 0.33738549067395 40.078 > 1 *10 Ca 0.00000000000000 0.16666666666667 0.00000000000000 40.078 > 2 11 Ca 0.33333333333333 0.16666666666667 0.00000000000000 40.078 > 2 12 Ca 0.66666666666667 0.16666666666667 0.00000000000000 40.078 > 2 13 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 2 14 Ca 0.33333333333333 0.50000000000000 0.00000000000000 40.078 > 2 15 Ca 0.66666666666667 0.50000000000000 0.00000000000000 40.078 > 2 16 Ca 0.00000000000000 0.83333333333333 0.00000000000000 40.078 > 2 17 Ca 0.33333333333333 0.83333333333333 0.00000000000000 40.078 > 2 18 Ca 0.66666666666667 0.83333333333333 0.00000000000000 40.078 > 2 19 Ca 0.16666666666667 0.16666666666667 0.16261450932605 40.078 > 3 20 Ca 0.50000000000000 0.16666666666667 0.16261450932605 40.078 > 3 21 Ca 0.83333333333333 0.16666666666667 0.16261450932605 40.078 > 3 22 Ca 0.16666666666667 0.50000000000000 0.16261450932605 40.078 > 3 23 Ca 0.50000000000000 0.50000000000000 0.16261450932605 40.078 > 3 24 Ca 0.83333333333333 0.50000000000000 0.16261450932605 40.078 > 3 25 Ca 0.16666666666667 0.83333333333333 0.16261450932605 40.078 > 3 26 Ca 0.50000000000000 0.83333333333333 0.16261450932605 40.078 > 3 27 Ca 0.83333333333333 0.83333333333333 0.16261450932605 40.078 > 3 28 Ca 0.16666666666667 0.00000000000000 0.00000000000000 40.078 > 4 29 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 4 30 Ca 0.83333333333333 0.00000000000000 0.00000000000000 40.078 > 4 31 Ca 0.16666666666667 0.33333333333333 0.00000000000000 40.078 > 4 32 Ca 0.50000000000000 0.33333333333333 0.00000000000000 40.078 > 4 33 Ca 0.83333333333333 0.33333333333333 0.00000000000000 40.078 > 4 34 Ca 0.16666666666667 0.66666666666667 0.00000000000000 40.078 > 4 35 Ca 0.50000000000000 0.66666666666667 0.00000000000000 40.078 > 4 36 Ca 0.83333333333333 0.66666666666667 0.00000000000000 40.078 > 4 37 Ca 0.16666666666667 0.16666666666667 0.83738549067395 40.078 > 1 38 Ca 0.50000000000000 0.16666666666667 0.83738549067395 40.078 > 1 39 Ca 0.83333333333333 0.16666666666667 0.83738549067395 40.078 > 1 40 Ca 0.16666666666667 0.50000000000000 0.83738549067395 40.078 > 1 41 Ca 0.50000000000000 0.50000000000000 0.83738549067395 40.078 > 1 42 Ca 0.83333333333333 0.50000000000000 0.83738549067395 40.078 > 1 43 Ca 0.16666666666667 0.83333333333333 0.83738549067395 40.078 > 1 44 Ca 0.50000000000000 0.83333333333333 0.83738549067395 40.078 > 1 45 Ca 0.83333333333333 0.83333333333333 0.83738549067395 40.078 > 1 46 Ca 0.16666666666667 0.00000000000000 0.50000000000000 40.078 > 2 47 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 > 2 48 Ca 0.83333333333333 0.00000000000000 0.50000000000000 40.078 > 2 49 Ca 0.16666666666667 0.33333333333333 0.50000000000000 40.078 > 2 50 Ca 0.50000000000000 0.33333333333333 0.50000000000000 40.078 > 2 51 Ca 0.83333333333333 0.33333333333333 0.50000000000000 40.078 > 2 52 Ca 0.16666666666667 0.66666666666667 0.50000000000000 40.078 > 2 53 Ca 0.50000000000000 0.66666666666667 0.50000000000000 40.078 > 2 54 Ca 0.83333333333333 0.66666666666667 0.50000000000000 40.078 > 2 55 Ca 0.00000000000000 0.00000000000000 0.66261450932605 40.078 > 3 56 Ca 0.33333333333333 0.00000000000000 0.66261450932605 40.078 > 3 57 Ca 0.66666666666667 0.00000000000000 0.66261450932605 40.078 > 3 58 Ca 0.00000000000000 0.33333333333333 0.66261450932605 40.078 > 3 59 Ca 0.33333333333333 0.33333333333333 0.66261450932605 40.078 > 3 60 Ca 0.66666666666667 0.33333333333333 0.66261450932605 40.078 > 3 61 Ca 0.00000000000000 0.66666666666667 0.66261450932605 40.078 > 3 62 Ca 0.33333333333333 0.66666666666667 0.66261450932605 40.078 > 3 63 Ca 0.66666666666667 0.66666666666667 0.66261450932605 40.078 > 3 64 Ca 0.00000000000000 0.16666666666667 0.50000000000000 40.078 > 4 65 Ca 0.33333333333333 0.16666666666667 0.50000000000000 40.078 > 4 66 Ca 0.66666666666667 0.16666666666667 0.50000000000000 40.078 > 4 67 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 > 4 68 Ca 0.33333333333333 0.50000000000000 0.50000000000000 40.078 > 4 69 Ca 0.66666666666667 0.50000000000000 0.50000000000000 40.078 > 4 70 Ca 0.00000000000000 0.83333333333333 0.50000000000000 40.078 > 4 71 Ca 0.33333333333333 0.83333333333333 0.50000000000000 40.078 > 4 72 Ca 0.66666666666667 0.83333333333333 0.50000000000000 40.078 > 4 *73 Bi 0.00000000000000 0.00000000000000 0.14106345145895 208.980 > 5 74 Bi 0.33333333333333 0.00000000000000 0.14106345145895 208.980 > 5 75 Bi 0.66666666666667 0.00000000000000 0.14106345145895 208.980 > 5 76 Bi 0.00000000000000 0.33333333333333 0.14106345145895 208.980 > 5 77 Bi 0.33333333333333 0.33333333333333 0.14106345145895 208.980 > 5 78 Bi 0.66666666666667 0.33333333333333 0.14106345145895 208.980 > 5 79 Bi 0.00000000000000 0.66666666666667 0.14106345145895 208.980 > 5 80 Bi 0.33333333333333 0.66666666666667 0.14106345145895 208.980 > 5 81 Bi 0.66666666666667 0.66666666666667 0.14106345145895 208.980 > 5 82 Bi 0.16666666666667 0.16666666666667 0.35893654854105 208.980 > 6 83 Bi 0.50000000000000 0.16666666666667 0.35893654854105 208.980 > 6 84 Bi 0.83333333333333 0.16666666666667 0.35893654854105 208.980 > 6 85 Bi 0.16666666666667 0.50000000000000 0.35893654854105 208.980 > 6 86 Bi 0.50000000000000 0.50000000000000 0.35893654854105 208.980 > 6 87 Bi 0.83333333333333 0.50000000000000 0.35893654854105 208.980 > 6 88 Bi 0.16666666666667 0.83333333333333 0.35893654854105 208.980 > 6 89 Bi 0.50000000000000 0.83333333333333 0.35893654854105 208.980 > 6 90 Bi 0.83333333333333 0.83333333333333 0.35893654854105 208.980 > 6 91 Bi 0.16666666666667 0.16666666666667 0.64106345145895 208.980 > 5 92 Bi 0.50000000000000 0.16666666666667 0.64106345145895 208.980 > 5 93 Bi 0.83333333333333 0.16666666666667 0.64106345145895 208.980 > 5 94 Bi 0.16666666666667 0.50000000000000 0.64106345145895 208.980 > 5 95 Bi 0.50000000000000 0.50000000000000 0.64106345145895 208.980 > 5 96 Bi 0.83333333333333 0.50000000000000 0.64106345145895 208.980 > 5 97 Bi 0.16666666666667 0.83333333333333 0.64106345145895 208.980 > 5 98 Bi 0.50000000000000 0.83333333333333 0.64106345145895 208.980 > 5 99 Bi 0.83333333333333 0.83333333333333 0.64106345145895 208.980 > 5 100 Bi 0.00000000000000 0.00000000000000 0.85893654854105 208.980 > 6 101 Bi 0.33333333333333 0.00000000000000 0.85893654854105 208.980 > 6 102 Bi 0.66666666666667 0.00000000000000 0.85893654854105 208.980 > 6 103 Bi 0.00000000000000 0.33333333333333 0.85893654854105 208.980 > 6 104 Bi 0.33333333333333 0.33333333333333 0.85893654854105 208.980 > 6 105 Bi 0.66666666666667 0.33333333333333 0.85893654854105 208.980 > 6 106 Bi 0.00000000000000 0.66666666666667 0.85893654854105 208.980 > 6 107 Bi 0.33333333333333 0.66666666666667 0.85893654854105 208.980 > 6 108 Bi 0.66666666666667 0.66666666666667 0.85893654854105 208.980 > 6 *109 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 7 110 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 7 111 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 7 112 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 7 113 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 7 114 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 7 115 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 7 116 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 7 117 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 7 118 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 7 119 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 7 120 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 7 121 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 7 122 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 7 123 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 7 124 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 7 125 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 7 126 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 7 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 17.4699167 0.0000000 0.0000000 0.0000000 17.4699167 0.0000000 0.0000000 0.0000000 9.7085693 -------------------------- Born effective charges -------------------------- 1 Ca 3.1022781 0.0000000 0.0000000 0.0000000 3.1022781 0.0000000 0.0000000 0.0000000 2.1073899 2 Ca 2.1171817 0.0000000 0.0000000 0.0000000 3.4505498 0.0000000 0.0000000 0.0000000 2.2026043 3 Ca 3.1022781 0.0000000 0.0000000 0.0000000 3.1022781 0.0000000 0.0000000 0.0000000 2.1073899 4 Ca 3.4505498 0.0000000 0.0000000 0.0000000 2.1171817 0.0000000 0.0000000 0.0000000 2.2026043 5 Bi -4.1734047 0.0000000 0.0000000 0.0000000 -4.1734047 0.0000000 0.0000000 0.0000000 -2.7711499 6 Bi -4.1734047 0.0000000 0.0000000 0.0000000 -4.1734047 0.0000000 0.0000000 0.0000000 -2.7711499 7 O -3.4254782 0.0000000 0.0000000 0.0000000 -3.4254782 0.0000000 0.0000000 0.0000000 -3.0776886 ---------------------------------------------------------------------------- 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: 378/378 Permutation basis: 5061/5061 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 352 Number of blocks in projector: 352 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 8 --- Eigsh_solver_block: 1 / 8 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 2 / 8 --- Block_size: 92 Use standard eigh solver. --- Eigsh_solver_block: 3 / 8 --- Block_size: 80 Use standard eigh solver. --- Eigsh_solver_block: 4 / 8 --- Block_size: 32 Use standard eigh solver. --- Eigsh_solver_block: 5 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 8 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (352, 343), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (32, 32), data: True |-- (80, 80), data: True |-- (92, 88), data: True |-- (144, 139), data: True ----- Solver_atoms: 1 -- 126 / 126 Time (Solver_compr_matrix_reshape): 0.015 Solver_block: 80 / 80 - Time: 0.267 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.288 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 378/378 Permutation basis: 5061/5061 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 352 Number of blocks in projector: 352 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 8 --- Eigsh_solver_block: 1 / 8 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 2 / 8 --- Block_size: 92 Use standard eigh solver. --- Eigsh_solver_block: 3 / 8 --- Block_size: 80 Use standard eigh solver. --- Eigsh_solver_block: 4 / 8 --- Block_size: 32 Use standard eigh solver. --- Eigsh_solver_block: 5 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 8 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (352, 343), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (32, 32), data: True |-- (80, 80), data: True |-- (92, 88), data: True |-- (144, 139), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 10:51:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:51:10]------------------------- 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): [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.350700165000000 2.350700165000000 8.181737260000000 b 2.350700165000000 -2.350700165000000 8.181737260000000 c 2.350700165000000 2.350700165000000 -8.181737260000000 Atomic positions (fractional): 1 Ca 0.33738549067395 0.33738549067395 0.00000000000000 40.078 2 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 3 Ca 0.66261450932605 0.66261450932605 0.00000000000000 40.078 4 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 5 Bi 0.14106345145895 0.14106345145895 0.00000000000000 208.980 6 Bi 0.85893654854105 0.85893654854105 0.00000000000000 208.980 7 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.104200990000001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.104200990000001 0.000000000000000 c 0.000000000000000 0.000000000000000 16.363474520000000 Atomic positions (fractional): 1 Ca 0.00000000000000 0.00000000000000 0.33738549067395 40.078 > 1 2 Ca 0.33333333333333 0.00000000000000 0.33738549067395 40.078 > 1 3 Ca 0.66666666666667 0.00000000000000 0.33738549067395 40.078 > 1 4 Ca 0.00000000000000 0.33333333333333 0.33738549067395 40.078 > 1 5 Ca 0.33333333333333 0.33333333333333 0.33738549067395 40.078 > 1 6 Ca 0.66666666666667 0.33333333333333 0.33738549067395 40.078 > 1 7 Ca 0.00000000000000 0.66666666666667 0.33738549067395 40.078 > 1 8 Ca 0.33333333333333 0.66666666666667 0.33738549067395 40.078 > 1 9 Ca 0.66666666666667 0.66666666666667 0.33738549067395 40.078 > 1 10 Ca 0.00000000000000 0.16666666666667 0.00000000000000 40.078 > 10 11 Ca 0.33333333333333 0.16666666666667 0.00000000000000 40.078 > 10 12 Ca 0.66666666666667 0.16666666666667 0.00000000000000 40.078 > 10 13 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 10 14 Ca 0.33333333333333 0.50000000000000 0.00000000000000 40.078 > 10 15 Ca 0.66666666666667 0.50000000000000 0.00000000000000 40.078 > 10 16 Ca 0.00000000000000 0.83333333333333 0.00000000000000 40.078 > 10 17 Ca 0.33333333333333 0.83333333333333 0.00000000000000 40.078 > 10 18 Ca 0.66666666666667 0.83333333333333 0.00000000000000 40.078 > 10 19 Ca 0.16666666666667 0.16666666666667 0.16261450932605 40.078 > 19 20 Ca 0.50000000000000 0.16666666666667 0.16261450932605 40.078 > 19 21 Ca 0.83333333333333 0.16666666666667 0.16261450932605 40.078 > 19 22 Ca 0.16666666666667 0.50000000000000 0.16261450932605 40.078 > 19 23 Ca 0.50000000000000 0.50000000000000 0.16261450932605 40.078 > 19 24 Ca 0.83333333333333 0.50000000000000 0.16261450932605 40.078 > 19 25 Ca 0.16666666666667 0.83333333333333 0.16261450932605 40.078 > 19 26 Ca 0.50000000000000 0.83333333333333 0.16261450932605 40.078 > 19 27 Ca 0.83333333333333 0.83333333333333 0.16261450932605 40.078 > 19 28 Ca 0.16666666666667 0.00000000000000 0.00000000000000 40.078 > 28 29 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 28 30 Ca 0.83333333333333 0.00000000000000 0.00000000000000 40.078 > 28 31 Ca 0.16666666666667 0.33333333333333 0.00000000000000 40.078 > 28 32 Ca 0.50000000000000 0.33333333333333 0.00000000000000 40.078 > 28 33 Ca 0.83333333333333 0.33333333333333 0.00000000000000 40.078 > 28 34 Ca 0.16666666666667 0.66666666666667 0.00000000000000 40.078 > 28 35 Ca 0.50000000000000 0.66666666666667 0.00000000000000 40.078 > 28 36 Ca 0.83333333333333 0.66666666666667 0.00000000000000 40.078 > 28 37 Ca 0.16666666666667 0.16666666666667 0.83738549067395 40.078 > 1 38 Ca 0.50000000000000 0.16666666666667 0.83738549067395 40.078 > 1 39 Ca 0.83333333333333 0.16666666666667 0.83738549067395 40.078 > 1 40 Ca 0.16666666666667 0.50000000000000 0.83738549067395 40.078 > 1 41 Ca 0.50000000000000 0.50000000000000 0.83738549067395 40.078 > 1 42 Ca 0.83333333333333 0.50000000000000 0.83738549067395 40.078 > 1 43 Ca 0.16666666666667 0.83333333333333 0.83738549067395 40.078 > 1 44 Ca 0.50000000000000 0.83333333333333 0.83738549067395 40.078 > 1 45 Ca 0.83333333333333 0.83333333333333 0.83738549067395 40.078 > 1 46 Ca 0.16666666666667 0.00000000000000 0.50000000000000 40.078 > 10 47 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 > 10 48 Ca 0.83333333333333 0.00000000000000 0.50000000000000 40.078 > 10 49 Ca 0.16666666666667 0.33333333333333 0.50000000000000 40.078 > 10 50 Ca 0.50000000000000 0.33333333333333 0.50000000000000 40.078 > 10 51 Ca 0.83333333333333 0.33333333333333 0.50000000000000 40.078 > 10 52 Ca 0.16666666666667 0.66666666666667 0.50000000000000 40.078 > 10 53 Ca 0.50000000000000 0.66666666666667 0.50000000000000 40.078 > 10 54 Ca 0.83333333333333 0.66666666666667 0.50000000000000 40.078 > 10 55 Ca 0.00000000000000 0.00000000000000 0.66261450932605 40.078 > 19 56 Ca 0.33333333333333 0.00000000000000 0.66261450932605 40.078 > 19 57 Ca 0.66666666666667 0.00000000000000 0.66261450932605 40.078 > 19 58 Ca 0.00000000000000 0.33333333333333 0.66261450932605 40.078 > 19 59 Ca 0.33333333333333 0.33333333333333 0.66261450932605 40.078 > 19 60 Ca 0.66666666666667 0.33333333333333 0.66261450932605 40.078 > 19 61 Ca 0.00000000000000 0.66666666666667 0.66261450932605 40.078 > 19 62 Ca 0.33333333333333 0.66666666666667 0.66261450932605 40.078 > 19 63 Ca 0.66666666666667 0.66666666666667 0.66261450932605 40.078 > 19 64 Ca 0.00000000000000 0.16666666666667 0.50000000000000 40.078 > 28 65 Ca 0.33333333333333 0.16666666666667 0.50000000000000 40.078 > 28 66 Ca 0.66666666666667 0.16666666666667 0.50000000000000 40.078 > 28 67 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 > 28 68 Ca 0.33333333333333 0.50000000000000 0.50000000000000 40.078 > 28 69 Ca 0.66666666666667 0.50000000000000 0.50000000000000 40.078 > 28 70 Ca 0.00000000000000 0.83333333333333 0.50000000000000 40.078 > 28 71 Ca 0.33333333333333 0.83333333333333 0.50000000000000 40.078 > 28 72 Ca 0.66666666666667 0.83333333333333 0.50000000000000 40.078 > 28 73 Bi 0.00000000000000 0.00000000000000 0.14106345145895 208.980 > 73 74 Bi 0.33333333333333 0.00000000000000 0.14106345145895 208.980 > 73 75 Bi 0.66666666666667 0.00000000000000 0.14106345145895 208.980 > 73 76 Bi 0.00000000000000 0.33333333333333 0.14106345145895 208.980 > 73 77 Bi 0.33333333333333 0.33333333333333 0.14106345145895 208.980 > 73 78 Bi 0.66666666666667 0.33333333333333 0.14106345145895 208.980 > 73 79 Bi 0.00000000000000 0.66666666666667 0.14106345145895 208.980 > 73 80 Bi 0.33333333333333 0.66666666666667 0.14106345145895 208.980 > 73 81 Bi 0.66666666666667 0.66666666666667 0.14106345145895 208.980 > 73 82 Bi 0.16666666666667 0.16666666666667 0.35893654854105 208.980 > 82 83 Bi 0.50000000000000 0.16666666666667 0.35893654854105 208.980 > 82 84 Bi 0.83333333333333 0.16666666666667 0.35893654854105 208.980 > 82 85 Bi 0.16666666666667 0.50000000000000 0.35893654854105 208.980 > 82 86 Bi 0.50000000000000 0.50000000000000 0.35893654854105 208.980 > 82 87 Bi 0.83333333333333 0.50000000000000 0.35893654854105 208.980 > 82 88 Bi 0.16666666666667 0.83333333333333 0.35893654854105 208.980 > 82 89 Bi 0.50000000000000 0.83333333333333 0.35893654854105 208.980 > 82 90 Bi 0.83333333333333 0.83333333333333 0.35893654854105 208.980 > 82 91 Bi 0.16666666666667 0.16666666666667 0.64106345145895 208.980 > 73 92 Bi 0.50000000000000 0.16666666666667 0.64106345145895 208.980 > 73 93 Bi 0.83333333333333 0.16666666666667 0.64106345145895 208.980 > 73 94 Bi 0.16666666666667 0.50000000000000 0.64106345145895 208.980 > 73 95 Bi 0.50000000000000 0.50000000000000 0.64106345145895 208.980 > 73 96 Bi 0.83333333333333 0.50000000000000 0.64106345145895 208.980 > 73 97 Bi 0.16666666666667 0.83333333333333 0.64106345145895 208.980 > 73 98 Bi 0.50000000000000 0.83333333333333 0.64106345145895 208.980 > 73 99 Bi 0.83333333333333 0.83333333333333 0.64106345145895 208.980 > 73 100 Bi 0.00000000000000 0.00000000000000 0.85893654854105 208.980 > 82 101 Bi 0.33333333333333 0.00000000000000 0.85893654854105 208.980 > 82 102 Bi 0.66666666666667 0.00000000000000 0.85893654854105 208.980 > 82 103 Bi 0.00000000000000 0.33333333333333 0.85893654854105 208.980 > 82 104 Bi 0.33333333333333 0.33333333333333 0.85893654854105 208.980 > 82 105 Bi 0.66666666666667 0.33333333333333 0.85893654854105 208.980 > 82 106 Bi 0.00000000000000 0.66666666666667 0.85893654854105 208.980 > 82 107 Bi 0.33333333333333 0.66666666666667 0.85893654854105 208.980 > 82 108 Bi 0.66666666666667 0.66666666666667 0.85893654854105 208.980 > 82 109 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 109 110 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 109 111 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 109 112 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 109 113 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 109 114 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 109 115 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 109 116 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 109 117 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 109 118 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 109 119 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 109 120 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 109 121 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 109 122 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 109 123 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 109 124 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 109 125 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 109 126 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 17.4699167 0.0000000 0.0000000 0.0000000 17.4699167 0.0000000 0.0000000 0.0000000 9.7085693 -------------------------- Born effective charges -------------------------- 1 Ca 3.1022781 0.0000000 0.0000000 0.0000000 3.1022781 0.0000000 0.0000000 0.0000000 2.1073899 2 Ca 2.1171817 0.0000000 0.0000000 0.0000000 3.4505498 0.0000000 0.0000000 0.0000000 2.2026043 3 Ca 3.1022781 0.0000000 0.0000000 0.0000000 3.1022781 0.0000000 0.0000000 0.0000000 2.1073899 4 Ca 3.4505498 0.0000000 0.0000000 0.0000000 2.1171817 0.0000000 0.0000000 0.0000000 2.2026043 5 Bi -4.1734047 0.0000000 0.0000000 0.0000000 -4.1734047 0.0000000 0.0000000 0.0000000 -2.7711499 6 Bi -4.1734047 0.0000000 0.0000000 0.0000000 -4.1734047 0.0000000 0.0000000 0.0000000 -2.7711499 7 O -3.4254782 0.0000000 0.0000000 0.0000000 -3.4254782 0.0000000 0.0000000 0.0000000 -3.0776886 ---------------------------------------------------------------------------- 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[ 10, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, 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[ 109, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:51:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:51:18]------------------------- 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): [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.350700165000000 2.350700165000000 8.181737260000000 b 2.350700165000000 -2.350700165000000 8.181737260000000 c 2.350700165000000 2.350700165000000 -8.181737260000000 Atomic positions (fractional): 1 Ca 0.33738549067395 0.33738549067395 0.00000000000000 40.078 2 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 3 Ca 0.66261450932605 0.66261450932605 0.00000000000000 40.078 4 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 5 Bi 0.14106345145895 0.14106345145895 0.00000000000000 208.980 6 Bi 0.85893654854105 0.85893654854105 0.00000000000000 208.980 7 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.104200990000001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.104200990000001 0.000000000000000 c 0.000000000000000 0.000000000000000 16.363474520000000 Atomic positions (fractional): 1 Ca 0.00000000000000 0.00000000000000 0.33738549067395 40.078 > 1 2 Ca 0.33333333333333 0.00000000000000 0.33738549067395 40.078 > 1 3 Ca 0.66666666666667 0.00000000000000 0.33738549067395 40.078 > 1 4 Ca 0.00000000000000 0.33333333333333 0.33738549067395 40.078 > 1 5 Ca 0.33333333333333 0.33333333333333 0.33738549067395 40.078 > 1 6 Ca 0.66666666666667 0.33333333333333 0.33738549067395 40.078 > 1 7 Ca 0.00000000000000 0.66666666666667 0.33738549067395 40.078 > 1 8 Ca 0.33333333333333 0.66666666666667 0.33738549067395 40.078 > 1 9 Ca 0.66666666666667 0.66666666666667 0.33738549067395 40.078 > 1 10 Ca 0.00000000000000 0.16666666666667 0.00000000000000 40.078 > 10 11 Ca 0.33333333333333 0.16666666666667 0.00000000000000 40.078 > 10 12 Ca 0.66666666666667 0.16666666666667 0.00000000000000 40.078 > 10 13 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 10 14 Ca 0.33333333333333 0.50000000000000 0.00000000000000 40.078 > 10 15 Ca 0.66666666666667 0.50000000000000 0.00000000000000 40.078 > 10 16 Ca 0.00000000000000 0.83333333333333 0.00000000000000 40.078 > 10 17 Ca 0.33333333333333 0.83333333333333 0.00000000000000 40.078 > 10 18 Ca 0.66666666666667 0.83333333333333 0.00000000000000 40.078 > 10 19 Ca 0.16666666666667 0.16666666666667 0.16261450932605 40.078 > 19 20 Ca 0.50000000000000 0.16666666666667 0.16261450932605 40.078 > 19 21 Ca 0.83333333333333 0.16666666666667 0.16261450932605 40.078 > 19 22 Ca 0.16666666666667 0.50000000000000 0.16261450932605 40.078 > 19 23 Ca 0.50000000000000 0.50000000000000 0.16261450932605 40.078 > 19 24 Ca 0.83333333333333 0.50000000000000 0.16261450932605 40.078 > 19 25 Ca 0.16666666666667 0.83333333333333 0.16261450932605 40.078 > 19 26 Ca 0.50000000000000 0.83333333333333 0.16261450932605 40.078 > 19 27 Ca 0.83333333333333 0.83333333333333 0.16261450932605 40.078 > 19 28 Ca 0.16666666666667 0.00000000000000 0.00000000000000 40.078 > 28 29 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 28 30 Ca 0.83333333333333 0.00000000000000 0.00000000000000 40.078 > 28 31 Ca 0.16666666666667 0.33333333333333 0.00000000000000 40.078 > 28 32 Ca 0.50000000000000 0.33333333333333 0.00000000000000 40.078 > 28 33 Ca 0.83333333333333 0.33333333333333 0.00000000000000 40.078 > 28 34 Ca 0.16666666666667 0.66666666666667 0.00000000000000 40.078 > 28 35 Ca 0.50000000000000 0.66666666666667 0.00000000000000 40.078 > 28 36 Ca 0.83333333333333 0.66666666666667 0.00000000000000 40.078 > 28 37 Ca 0.16666666666667 0.16666666666667 0.83738549067395 40.078 > 1 38 Ca 0.50000000000000 0.16666666666667 0.83738549067395 40.078 > 1 39 Ca 0.83333333333333 0.16666666666667 0.83738549067395 40.078 > 1 40 Ca 0.16666666666667 0.50000000000000 0.83738549067395 40.078 > 1 41 Ca 0.50000000000000 0.50000000000000 0.83738549067395 40.078 > 1 42 Ca 0.83333333333333 0.50000000000000 0.83738549067395 40.078 > 1 43 Ca 0.16666666666667 0.83333333333333 0.83738549067395 40.078 > 1 44 Ca 0.50000000000000 0.83333333333333 0.83738549067395 40.078 > 1 45 Ca 0.83333333333333 0.83333333333333 0.83738549067395 40.078 > 1 46 Ca 0.16666666666667 0.00000000000000 0.50000000000000 40.078 > 10 47 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 > 10 48 Ca 0.83333333333333 0.00000000000000 0.50000000000000 40.078 > 10 49 Ca 0.16666666666667 0.33333333333333 0.50000000000000 40.078 > 10 50 Ca 0.50000000000000 0.33333333333333 0.50000000000000 40.078 > 10 51 Ca 0.83333333333333 0.33333333333333 0.50000000000000 40.078 > 10 52 Ca 0.16666666666667 0.66666666666667 0.50000000000000 40.078 > 10 53 Ca 0.50000000000000 0.66666666666667 0.50000000000000 40.078 > 10 54 Ca 0.83333333333333 0.66666666666667 0.50000000000000 40.078 > 10 55 Ca 0.00000000000000 0.00000000000000 0.66261450932605 40.078 > 19 56 Ca 0.33333333333333 0.00000000000000 0.66261450932605 40.078 > 19 57 Ca 0.66666666666667 0.00000000000000 0.66261450932605 40.078 > 19 58 Ca 0.00000000000000 0.33333333333333 0.66261450932605 40.078 > 19 59 Ca 0.33333333333333 0.33333333333333 0.66261450932605 40.078 > 19 60 Ca 0.66666666666667 0.33333333333333 0.66261450932605 40.078 > 19 61 Ca 0.00000000000000 0.66666666666667 0.66261450932605 40.078 > 19 62 Ca 0.33333333333333 0.66666666666667 0.66261450932605 40.078 > 19 63 Ca 0.66666666666667 0.66666666666667 0.66261450932605 40.078 > 19 64 Ca 0.00000000000000 0.16666666666667 0.50000000000000 40.078 > 28 65 Ca 0.33333333333333 0.16666666666667 0.50000000000000 40.078 > 28 66 Ca 0.66666666666667 0.16666666666667 0.50000000000000 40.078 > 28 67 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 > 28 68 Ca 0.33333333333333 0.50000000000000 0.50000000000000 40.078 > 28 69 Ca 0.66666666666667 0.50000000000000 0.50000000000000 40.078 > 28 70 Ca 0.00000000000000 0.83333333333333 0.50000000000000 40.078 > 28 71 Ca 0.33333333333333 0.83333333333333 0.50000000000000 40.078 > 28 72 Ca 0.66666666666667 0.83333333333333 0.50000000000000 40.078 > 28 73 Bi 0.00000000000000 0.00000000000000 0.14106345145895 208.980 > 73 74 Bi 0.33333333333333 0.00000000000000 0.14106345145895 208.980 > 73 75 Bi 0.66666666666667 0.00000000000000 0.14106345145895 208.980 > 73 76 Bi 0.00000000000000 0.33333333333333 0.14106345145895 208.980 > 73 77 Bi 0.33333333333333 0.33333333333333 0.14106345145895 208.980 > 73 78 Bi 0.66666666666667 0.33333333333333 0.14106345145895 208.980 > 73 79 Bi 0.00000000000000 0.66666666666667 0.14106345145895 208.980 > 73 80 Bi 0.33333333333333 0.66666666666667 0.14106345145895 208.980 > 73 81 Bi 0.66666666666667 0.66666666666667 0.14106345145895 208.980 > 73 82 Bi 0.16666666666667 0.16666666666667 0.35893654854105 208.980 > 82 83 Bi 0.50000000000000 0.16666666666667 0.35893654854105 208.980 > 82 84 Bi 0.83333333333333 0.16666666666667 0.35893654854105 208.980 > 82 85 Bi 0.16666666666667 0.50000000000000 0.35893654854105 208.980 > 82 86 Bi 0.50000000000000 0.50000000000000 0.35893654854105 208.980 > 82 87 Bi 0.83333333333333 0.50000000000000 0.35893654854105 208.980 > 82 88 Bi 0.16666666666667 0.83333333333333 0.35893654854105 208.980 > 82 89 Bi 0.50000000000000 0.83333333333333 0.35893654854105 208.980 > 82 90 Bi 0.83333333333333 0.83333333333333 0.35893654854105 208.980 > 82 91 Bi 0.16666666666667 0.16666666666667 0.64106345145895 208.980 > 73 92 Bi 0.50000000000000 0.16666666666667 0.64106345145895 208.980 > 73 93 Bi 0.83333333333333 0.16666666666667 0.64106345145895 208.980 > 73 94 Bi 0.16666666666667 0.50000000000000 0.64106345145895 208.980 > 73 95 Bi 0.50000000000000 0.50000000000000 0.64106345145895 208.980 > 73 96 Bi 0.83333333333333 0.50000000000000 0.64106345145895 208.980 > 73 97 Bi 0.16666666666667 0.83333333333333 0.64106345145895 208.980 > 73 98 Bi 0.50000000000000 0.83333333333333 0.64106345145895 208.980 > 73 99 Bi 0.83333333333333 0.83333333333333 0.64106345145895 208.980 > 73 100 Bi 0.00000000000000 0.00000000000000 0.85893654854105 208.980 > 82 101 Bi 0.33333333333333 0.00000000000000 0.85893654854105 208.980 > 82 102 Bi 0.66666666666667 0.00000000000000 0.85893654854105 208.980 > 82 103 Bi 0.00000000000000 0.33333333333333 0.85893654854105 208.980 > 82 104 Bi 0.33333333333333 0.33333333333333 0.85893654854105 208.980 > 82 105 Bi 0.66666666666667 0.33333333333333 0.85893654854105 208.980 > 82 106 Bi 0.00000000000000 0.66666666666667 0.85893654854105 208.980 > 82 107 Bi 0.33333333333333 0.66666666666667 0.85893654854105 208.980 > 82 108 Bi 0.66666666666667 0.66666666666667 0.85893654854105 208.980 > 82 109 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 109 110 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 109 111 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 109 112 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 109 113 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 109 114 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 109 115 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 109 116 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 109 117 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 109 118 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 109 119 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 109 120 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 109 121 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 109 122 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 109 123 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 109 124 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 109 125 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 109 126 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 17.4699167 0.0000000 0.0000000 0.0000000 17.4699167 0.0000000 0.0000000 0.0000000 9.7085693 -------------------------- Born effective charges -------------------------- 1 Ca 3.1022781 0.0000000 0.0000000 0.0000000 3.1022781 0.0000000 0.0000000 0.0000000 2.1073899 2 Ca 2.1171817 0.0000000 0.0000000 0.0000000 3.4505498 0.0000000 0.0000000 0.0000000 2.2026043 3 Ca 3.1022781 0.0000000 0.0000000 0.0000000 3.1022781 0.0000000 0.0000000 0.0000000 2.1073899 4 Ca 3.4505498 0.0000000 0.0000000 0.0000000 2.1171817 0.0000000 0.0000000 0.0000000 2.2026043 5 Bi -4.1734047 0.0000000 0.0000000 0.0000000 -4.1734047 0.0000000 0.0000000 0.0000000 -2.7711499 6 Bi -4.1734047 0.0000000 0.0000000 0.0000000 -4.1734047 0.0000000 0.0000000 0.0000000 -2.7711499 7 O -3.4254782 0.0000000 0.0000000 0.0000000 -3.4254782 0.0000000 0.0000000 0.0000000 -3.0776886 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 11 66 ] Grid generation matrix: [ 0 11 11 ] [ 11 0 11 ] [ 3 3 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: 0.73, Number of G-points: 313, Lambda: 0.30 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/84) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 84 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 1.748 ( 0.000 0.000 0.000) 0.000 1.748 ( 0.000 0.000 0.000) 0.000 1.847 ( 0.000 0.000 0.000) 0.000 2.614 ( 0.000 0.000 0.000) 0.000 3.257 ( 0.000 0.000 0.000) 0.000 3.257 ( 0.000 0.000 0.000) 0.000 4.108 ( 0.000 0.000 0.000) 0.000 4.163 ( 0.000 0.000 0.000) 0.000 4.163 ( 0.000 0.000 0.000) 0.000 4.219 ( 0.000 0.000 0.000) 0.000 4.219 ( 0.000 0.000 0.000) 0.000 4.641 ( 0.000 0.000 0.000) 0.000 4.733 ( 0.000 0.000 0.000) 0.000 7.126 ( 0.000 0.000 0.000) 0.000 7.126 ( 0.000 0.000 0.000) 0.000 8.711 ( 0.000 0.000 0.000) 0.000 9.124 ( 0.000 0.000 0.000) 0.000 9.124 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/84) ======================= q-point: ( 0.00 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.564 ( 14.253 14.253 0.000) 20.157 0.620 ( 15.186 15.186 0.000) 21.477 1.128 ( 25.958 25.958 0.000) 36.710 1.233 ( -14.842 -14.842 0.000) 20.989 1.795 ( 2.217 2.217 0.000) 3.136 2.288 ( 11.368 11.368 0.000) 16.077 2.556 ( -2.721 -2.721 0.000) 3.848 3.372 ( 5.374 5.374 0.000) 7.600 4.013 ( -5.532 -5.532 0.000) 7.824 4.029 ( -3.362 -3.362 0.000) 4.754 4.173 ( 0.696 0.696 0.000) 0.984 4.193 ( -1.417 -1.417 0.000) 2.004 4.293 ( 5.940 5.940 0.000) 8.400 4.351 ( 0.645 0.645 0.000) 0.911 4.859 ( 8.730 8.730 0.000) 12.347 4.965 ( 12.509 12.509 0.000) 17.690 6.981 ( -7.834 -7.834 0.000) 11.078 7.449 ( 8.205 8.205 0.000) 11.603 8.512 ( -9.887 -9.887 0.000) 13.982 9.329 ( 10.025 10.025 0.000) 14.177 10.185 ( 11.995 11.995 0.000) 16.964 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.00 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.781 ( -2.475 -2.475 0.000) 3.499 1.120 ( 12.730 12.730 0.000) 18.003 1.152 ( 12.125 12.125 0.000) 17.147 1.898 ( 2.844 2.844 0.000) 4.022 1.927 ( 14.841 14.841 0.000) 20.988 2.430 ( -3.545 -3.545 0.000) 5.013 2.648 ( 6.772 6.772 0.000) 9.577 3.606 ( 5.832 5.832 0.000) 8.247 3.810 ( -4.854 -4.854 0.000) 6.864 3.851 ( -5.729 -5.729 0.000) 8.102 4.107 ( -3.049 -3.049 0.000) 4.312 4.123 ( -2.293 -2.293 0.000) 3.242 4.406 ( 1.213 1.213 0.000) 1.715 4.611 ( 10.082 10.082 0.000) 14.258 5.203 ( 8.284 8.284 0.000) 11.715 5.695 ( 23.816 23.816 0.000) 33.681 6.516 ( -15.838 -15.838 0.000) 22.398 7.864 ( 12.552 12.552 0.000) 17.751 7.994 ( -16.179 -16.179 0.000) 22.881 9.814 ( 13.811 13.811 0.000) 19.532 10.683 ( 11.826 11.826 0.000) 16.724 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.00 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.108 ( 15.347 15.347 0.000) 21.703 1.551 ( 8.465 8.465 0.000) 11.971 1.587 ( 11.046 11.046 0.000) 15.621 1.996 ( 2.037 2.037 0.000) 2.881 2.265 ( 2.118 2.118 0.000) 2.995 2.296 ( -2.486 -2.486 0.000) 3.515 2.795 ( 0.873 0.873 0.000) 1.234 3.613 ( -6.028 -6.028 0.000) 8.525 3.636 ( -4.205 -4.205 0.000) 5.946 3.756 ( 0.917 0.917 0.000) 1.296 3.961 ( -4.086 -4.086 0.000) 5.779 4.039 ( -1.752 -1.752 0.000) 2.478 4.415 ( -0.975 -0.975 0.000) 1.379 5.021 ( 10.389 10.389 0.000) 14.692 5.464 ( 4.976 4.976 0.000) 7.037 5.815 ( -19.286 -19.286 0.000) 27.274 6.645 ( 23.154 23.154 0.000) 32.745 7.322 ( -17.771 -17.771 0.000) 25.132 8.385 ( 14.284 14.284 0.000) 20.201 10.331 ( 12.544 12.544 0.000) 17.740 11.020 ( 5.450 5.450 0.000) 7.708 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.00 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.655 ( 10.690 10.690 0.000) 15.118 1.808 ( 4.901 4.901 0.000) 6.932 1.955 ( 6.921 6.921 0.000) 9.787 2.051 ( 0.862 0.862 0.000) 1.220 2.161 ( -2.977 -2.977 0.000) 4.210 2.234 ( -3.821 -3.821 0.000) 5.404 2.771 ( -0.080 -0.080 0.000) 0.112 3.418 ( -4.115 -4.115 0.000) 5.820 3.485 ( -3.453 -3.453 0.000) 4.883 3.587 ( -8.574 -8.574 0.000) 12.126 3.870 ( -1.081 -1.081 0.000) 1.528 3.994 ( -0.550 -0.550 0.000) 0.778 4.319 ( -3.877 -3.877 0.000) 5.483 5.130 ( -14.771 -14.771 0.000) 20.889 5.368 ( 7.055 7.055 0.000) 9.978 5.589 ( 1.732 1.732 0.000) 2.449 6.690 ( -13.926 -13.926 0.000) 19.694 7.357 ( 12.911 12.911 0.000) 18.258 8.966 ( 15.227 15.227 0.000) 21.534 10.768 ( 9.767 9.767 0.000) 13.813 11.127 ( 0.510 0.510 0.000) 0.721 ======================= Grid point 5 (6/84) ======================= q-point: ( 0.00 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.918 ( 3.835 3.835 0.000) 5.423 1.935 ( 1.680 1.680 0.000) 2.376 2.025 ( -1.955 -1.955 0.000) 2.764 2.069 ( 0.142 0.142 0.000) 0.201 2.075 ( -1.343 -1.343 0.000) 1.899 2.084 ( -2.629 -2.629 0.000) 3.718 2.924 ( 6.313 6.313 0.000) 8.928 3.258 ( -4.331 -4.331 0.000) 6.125 3.262 ( -5.858 -5.858 0.000) 8.285 3.386 ( -1.444 -1.444 0.000) 2.043 3.843 ( -0.284 -0.284 0.000) 0.402 4.004 ( 1.093 1.093 0.000) 1.545 4.155 ( -3.705 -3.705 0.000) 5.240 4.738 ( -5.204 -5.204 0.000) 7.359 5.541 ( 1.924 1.924 0.000) 2.721 5.621 ( 0.244 0.244 0.000) 0.345 6.315 ( -4.878 -4.878 0.000) 6.898 7.663 ( 3.580 3.580 0.000) 5.062 9.447 ( 7.621 7.621 0.000) 10.778 11.046 ( 3.965 3.965 0.000) 5.608 11.103 ( -0.958 -0.958 0.000) 1.354 ======================= Grid point 11 (7/84) ======================= q-point: ( 0.35 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.723 ( 0.000 5.056 1.835) 5.379 1.629 ( 0.000 15.054 4.709) 15.773 1.735 ( 0.000 12.464 0.877) 12.495 1.970 ( 0.000 3.452 -0.533) 3.493 2.300 ( 0.000 -0.999 -1.298) 1.638 2.307 ( 0.000 8.731 1.981) 8.953 2.937 ( -0.000 5.212 4.156) 6.666 3.465 ( 0.000 -3.631 -8.531) 9.272 3.485 ( -0.000 0.572 2.487) 2.552 4.015 ( 0.000 -2.273 -1.858) 2.935 4.148 ( -0.000 0.087 12.214) 12.214 4.295 ( 0.000 1.904 -2.618) 3.237 4.721 ( 0.000 2.582 -5.433) 6.016 5.109 ( 0.000 21.002 -0.724) 21.014 5.720 ( 0.000 12.540 3.457) 13.007 5.921 ( 0.000 22.539 7.767) 23.839 6.439 ( -0.000 -16.849 0.176) 16.850 7.451 ( -0.000 -21.838 -5.771) 22.587 7.733 ( 0.000 4.888 -0.146) 4.890 9.335 ( 0.000 2.555 -0.028) 2.555 11.684 ( 0.000 18.305 -6.977) 19.590 ======================= Grid point 12 (8/84) ======================= q-point: ( 0.35 -0.02 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.959 ( 12.196 4.421 0.741) 12.994 1.888 ( 0.503 9.754 0.007) 9.767 1.916 ( 0.963 5.194 0.417) 5.299 2.032 ( 1.353 1.542 -0.435) 2.097 2.198 ( -0.564 -4.906 -0.489) 4.962 2.427 ( -3.865 3.233 0.607) 5.075 2.996 ( -0.285 0.994 5.964) 6.053 3.409 ( -1.122 -0.755 -9.762) 9.856 3.555 ( 5.296 0.960 0.996) 5.474 3.796 ( -12.665 -1.544 -0.625) 12.775 4.164 ( -1.005 -0.561 14.999) 15.043 4.460 ( 9.246 0.923 -6.758) 11.489 4.682 ( -6.201 0.382 -2.957) 6.881 5.157 ( -20.939 9.842 0.229) 23.138 5.956 ( -10.580 -5.224 -0.755) 11.824 6.292 ( 14.102 7.849 2.258) 16.297 6.340 ( 5.370 16.837 5.055) 18.382 6.948 ( -5.212 -22.606 -5.567) 23.858 7.901 ( 9.567 1.617 -0.080) 9.703 9.585 ( 20.235 1.227 0.105) 20.273 11.823 ( -7.734 4.292 -2.260) 9.130 ======================= Grid point 13 (9/84) ======================= q-point: (-0.65 -0.02 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.261 ( 16.069 -3.120 -0.342) 16.373 1.940 ( 1.327 -5.294 -1.624) 5.694 1.973 ( 0.796 -2.192 -4.356) 4.941 2.041 ( 0.605 -3.055 0.494) 3.153 2.193 ( 0.230 5.272 0.084) 5.277 2.336 ( -5.873 -0.230 0.143) 5.879 2.995 ( 1.114 -0.446 5.958) 6.078 3.378 ( -2.514 0.572 -9.769) 10.103 3.538 ( -10.583 -0.469 0.749) 10.620 3.710 ( 6.124 3.056 -0.341) 6.853 4.117 ( -3.428 0.617 13.772) 14.206 4.279 ( -19.696 -4.497 -3.532) 20.509 4.730 ( -0.413 0.321 -6.944) 6.963 4.935 ( -0.112 -0.913 0.175) 0.936 5.644 ( -18.982 6.344 0.084) 20.014 6.280 ( -12.797 -15.272 -3.651) 20.257 6.683 ( 0.016 11.705 2.209) 11.912 6.816 ( 17.004 -1.751 1.887) 17.198 8.207 ( 22.361 -1.929 0.449) 22.448 10.061 ( 26.342 -0.892 -0.359) 26.360 11.600 ( -10.614 -7.189 1.040) 12.862 ======================= Grid point 14 (10/84) ======================= q-point: (-0.65 -0.02 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.433 ( 14.279 -9.578 0.002) 17.194 1.825 ( 2.811 -7.615 -3.785) 8.956 1.925 ( 2.386 -4.260 -6.941) 8.487 1.985 ( 0.790 -3.512 2.299) 4.271 2.248 ( -3.204 1.606 -0.280) 3.595 2.291 ( -1.248 3.532 -0.555) 3.787 3.034 ( 3.577 -1.437 3.702) 5.345 3.326 ( -4.397 1.957 -9.325) 10.494 3.411 ( -4.999 2.700 2.603) 6.250 3.782 ( -9.034 -0.219 0.583) 9.056 3.946 ( -2.020 2.862 8.595) 9.281 4.105 ( -0.524 3.517 1.634) 3.913 4.501 ( -12.582 -1.037 -10.445) 16.385 5.209 ( 16.240 5.177 -0.500) 17.053 5.477 ( -19.304 14.747 0.058) 24.293 5.707 ( -10.774 -17.812 -2.184) 20.932 6.855 ( -8.824 13.666 2.173) 16.412 6.996 ( 16.005 -11.943 2.199) 20.090 8.568 ( 22.291 -10.013 1.043) 24.459 10.501 ( 21.742 -4.137 -1.124) 22.161 11.225 ( -5.777 -11.307 -0.233) 12.700 ======================= Grid point 19 (11/84) ======================= q-point: ( 0.35 -0.02 -0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.752 ( 0.482 4.126 0.219) 4.160 1.357 ( -14.513 3.027 9.314) 17.508 1.450 ( -16.826 1.456 5.255) 17.688 1.906 ( -4.183 1.323 -1.331) 4.585 2.059 ( -16.029 5.396 2.830) 17.148 2.358 ( 1.844 -0.366 -2.436) 3.077 2.828 ( -6.077 1.160 6.353) 8.867 3.527 ( 0.691 4.808 -1.576) 5.107 3.554 ( 3.856 0.933 -5.782) 7.012 3.882 ( 2.208 -9.746 -2.327) 10.260 4.182 ( -0.607 -2.577 8.127) 8.548 4.336 ( -5.775 4.593 -8.712) 11.417 4.530 ( -7.968 -8.582 3.239) 12.150 4.710 ( -5.634 1.469 3.859) 6.985 5.484 ( -20.151 -1.760 5.720) 21.021 5.667 ( -18.315 20.313 2.387) 27.454 6.573 ( 12.328 -14.831 -0.025) 19.285 7.691 ( -3.455 12.426 -3.496) 13.363 7.872 ( 19.455 -6.855 -0.948) 20.649 9.487 ( -3.020 20.061 -0.022) 20.287 11.146 ( -28.668 -6.073 -7.030) 30.136 ======================= Grid point 20 (12/84) ======================= q-point: ( 0.35 -0.02 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.801 ( -0.936 0.936 -0.599) 1.453 1.221 ( -11.158 11.158 6.130) 16.929 1.287 ( -8.043 8.043 16.051) 19.673 1.878 ( -2.824 2.824 -1.996) 4.465 1.950 ( -13.301 13.301 2.273) 18.948 2.369 ( 0.027 -0.027 -2.992) 2.992 2.777 ( -3.769 3.769 8.355) 9.911 3.612 ( -4.014 4.014 0.430) 5.693 3.633 ( 4.880 -4.880 -12.740) 14.489 3.781 ( 3.298 -3.298 -2.120) 5.124 4.155 ( 2.395 -2.395 3.917) 5.179 4.190 ( -3.709 3.709 -13.920) 14.876 4.374 ( 2.081 -2.081 15.850) 16.121 4.805 ( -7.340 7.340 11.683) 15.628 5.189 ( -8.051 8.051 -1.309) 11.461 5.702 ( -22.928 22.928 0.861) 32.437 6.510 ( 15.849 -15.849 -0.481) 22.420 7.816 ( -10.796 10.796 -3.693) 15.708 8.004 ( 15.903 -15.903 0.178) 22.491 9.796 ( -13.943 13.943 -1.608) 19.784 10.640 ( -13.261 13.261 -3.750) 19.125 ======================= Grid point 22 (13/84) ======================= q-point: (-0.30 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.719 ( 0.000 5.838 1.580) 6.048 1.330 ( 0.000 -14.777 -11.527) 18.741 1.438 ( -0.000 -17.857 -2.412) 18.019 1.893 ( -0.000 -4.323 0.881) 4.412 1.999 ( -0.000 -19.441 -4.346) 19.921 2.361 ( -0.000 1.331 3.319) 3.576 2.818 ( 0.000 -6.358 -6.436) 9.047 3.461 ( 0.000 -2.159 -3.068) 3.752 3.554 ( -0.000 5.520 9.604) 11.077 4.059 ( -0.000 2.077 2.680) 3.391 4.152 ( 0.000 0.506 -8.907) 8.922 4.234 ( -0.000 -4.490 3.529) 5.711 4.656 ( -0.000 -3.988 3.570) 5.352 4.726 ( -0.000 -17.879 0.585) 17.888 5.432 ( -0.000 -16.727 -6.570) 17.971 5.506 ( -0.000 -19.973 -7.076) 21.190 6.735 ( 0.000 13.454 -0.169) 13.455 7.542 ( -0.000 -7.285 3.000) 7.878 7.952 ( 0.000 22.663 1.024) 22.687 9.275 ( -0.000 -3.481 -0.159) 3.485 11.211 ( -0.000 -29.759 8.865) 31.051 ======================= Grid point 23 (14/84) ======================= q-point: (-0.30 -0.03 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.820 ( -0.792 1.687 2.648) 3.238 1.073 ( 3.157 -17.593 -6.751) 19.107 1.200 ( 1.190 -1.415 -18.064) 18.159 1.693 ( 11.727 -20.754 -6.715) 24.766 1.832 ( 1.850 -3.598 1.575) 4.341 2.350 ( 1.499 -2.916 4.720) 5.748 2.732 ( 0.879 -3.010 -10.385) 10.849 3.487 ( 7.429 -3.635 -2.559) 8.658 3.679 ( -0.578 7.902 12.110) 14.472 3.916 ( -9.486 1.326 3.761) 10.290 4.125 ( 0.868 -6.148 8.450) 10.486 4.234 ( -1.720 -3.117 0.020) 3.561 4.409 ( -0.625 -4.188 -9.305) 10.224 4.645 ( 6.337 -1.696 -7.085) 9.656 5.118 ( 0.814 -17.137 -2.966) 17.411 5.312 ( 15.623 -17.227 -4.254) 23.642 6.798 ( -13.101 10.648 0.245) 16.884 7.563 ( 13.336 -7.722 3.228) 15.745 8.280 ( -10.790 20.389 -2.679) 23.223 9.429 ( 19.797 -3.223 0.536) 20.065 10.547 ( -1.156 -31.434 7.704) 32.385 ======================= Grid point 26 (15/84) ======================= q-point: (-0.30 -0.03 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.833 ( 7.189 10.695 -2.410) 13.110 1.644 ( 14.413 1.670 -4.008) 15.053 1.741 ( 12.551 0.521 -1.986) 12.718 1.982 ( 3.498 1.092 0.886) 3.770 2.293 ( -3.442 -0.953 0.190) 3.577 2.307 ( 8.420 0.241 -0.955) 8.478 2.938 ( 4.746 0.142 -4.815) 6.762 3.453 ( -3.625 -0.800 9.257) 9.974 3.546 ( 0.135 5.184 -2.602) 5.802 3.836 ( -2.418 -11.159 1.422) 11.506 4.177 ( -0.705 -1.281 -13.655) 13.733 4.423 ( 3.120 7.536 8.187) 11.556 4.647 ( 3.452 -6.342 2.304) 7.579 4.903 ( 13.744 -12.603 -2.682) 18.839 5.882 ( 19.886 -2.090 -5.912) 20.851 5.966 ( 11.463 13.326 -1.162) 17.616 6.348 ( -9.151 -5.235 -0.736) 10.568 7.393 ( -22.953 -6.553 4.929) 24.374 7.837 ( 4.549 11.593 0.915) 12.487 9.544 ( 2.734 19.803 -0.189) 19.991 11.605 ( 18.007 -7.687 5.679) 20.386 ======================= Grid point 27 (16/84) ======================= q-point: (-0.30 -0.03 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.247 ( 4.504 16.356 -0.857) 16.986 1.908 ( 8.449 1.428 0.204) 8.572 1.936 ( 5.863 1.140 -0.541) 5.997 2.059 ( 1.726 1.177 0.941) 2.292 2.183 ( -4.314 -0.976 -0.596) 4.463 2.336 ( 0.286 -5.182 -0.277) 5.197 2.983 ( 1.479 -1.158 -6.688) 6.947 3.384 ( -1.260 -1.483 9.815) 10.006 3.560 ( -1.293 -10.011 1.235) 10.169 3.681 ( -0.606 6.206 -1.896) 6.518 4.104 ( 0.627 -6.486 -12.982) 14.525 4.333 ( -1.019 -16.129 5.130) 16.955 4.689 ( 4.576 -4.636 4.857) 8.125 4.918 ( 2.056 3.472 -2.158) 4.576 5.649 ( -6.714 -19.301 0.346) 20.438 6.182 ( 18.664 -9.749 -4.961) 21.633 6.751 ( -5.490 9.411 3.660) 11.493 6.846 ( -7.794 5.784 0.823) 9.741 8.215 ( 1.028 22.117 0.233) 22.143 10.053 ( 1.645 26.021 -0.364) 26.076 11.624 ( 4.852 -12.089 1.082) 13.071 ======================= Grid point 28 (17/84) ======================= q-point: ( 0.70 -0.03 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.557 ( -3.097 13.840 -0.229) 14.184 1.963 ( -5.447 0.846 1.885) 5.826 1.990 ( -2.020 1.062 3.351) 4.054 2.043 ( -1.679 -0.426 -1.074) 2.038 2.186 ( 4.129 -1.794 1.051) 4.623 2.227 ( 2.037 -4.634 -1.090) 5.178 3.014 ( 3.238 0.762 -3.343) 4.717 3.321 ( -1.505 -3.107 7.277) 8.054 3.380 ( 0.366 -5.513 -0.510) 5.548 3.798 ( -0.946 -6.880 -2.154) 7.271 3.861 ( 4.609 -8.907 0.138) 10.030 4.086 ( -1.470 -3.101 -8.821) 9.465 4.520 ( 0.218 -14.283 8.735) 16.744 5.143 ( 1.513 13.683 -0.638) 13.781 5.265 ( 6.326 -18.944 -0.026) 19.973 6.002 ( -10.158 -14.925 1.529) 18.119 6.578 ( 9.898 -7.043 -1.696) 12.266 7.200 ( -6.124 18.379 -0.740) 19.387 8.695 ( -3.189 26.324 -0.191) 26.517 10.542 ( -0.576 22.275 0.609) 22.290 11.387 ( -4.550 -10.734 0.059) 11.659 ======================= Grid point 29 (18/84) ======================= q-point: ( 0.70 -0.03 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.664 ( -9.198 9.198 -0.788) 13.031 1.886 ( -3.579 3.579 3.166) 5.970 1.974 ( -2.500 2.500 4.259) 5.535 2.006 ( -1.635 1.635 -2.220) 3.206 2.175 ( 4.283 -4.283 -0.412) 6.071 2.249 ( 3.128 -3.128 1.002) 4.536 3.080 ( -0.372 0.372 0.464) 0.701 3.264 ( 1.223 -1.223 6.822) 7.038 3.334 ( 3.185 -3.185 -3.172) 5.510 3.580 ( 8.831 -8.831 -0.227) 12.491 3.939 ( 1.039 -1.039 -14.418) 14.493 4.101 ( 1.494 -1.494 5.652) 6.034 4.295 ( 6.697 -6.697 7.680) 12.194 5.138 ( 14.588 -14.588 0.347) 20.633 5.509 ( -4.043 4.043 3.543) 6.727 5.521 ( -2.081 2.081 -2.230) 3.692 6.625 ( 12.013 -12.013 -1.712) 17.075 7.312 ( -13.530 13.530 -1.460) 19.190 8.948 ( -16.059 16.059 -0.531) 22.717 10.814 ( -9.601 9.601 1.335) 13.643 11.165 ( -0.246 0.246 1.131) 1.183 ======================= Grid point 33 (19/84) ======================= q-point: ( 0.05 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.406 ( 0.000 21.220 0.000) 21.220 0.519 ( 0.000 26.140 0.000) 26.140 0.779 ( 0.000 38.233 0.000) 38.233 1.405 ( -0.000 -20.762 -0.000) 20.762 1.769 ( 0.000 2.072 0.000) 2.072 2.156 ( 0.000 17.238 0.000) 17.238 2.584 ( -0.000 -2.940 -0.000) 2.940 3.292 ( 0.000 3.332 0.000) 3.332 4.035 ( -0.000 -6.748 -0.000) 6.748 4.095 ( -0.000 -3.189 -0.000) 3.189 4.155 ( -0.000 -0.887 -0.000) 0.887 4.176 ( 0.000 1.819 0.000) 1.819 4.271 ( 0.000 5.458 0.000) 5.458 4.398 ( 0.000 5.162 0.000) 5.162 4.772 ( 0.000 11.924 0.000) 11.924 4.829 ( 0.000 8.883 0.000) 8.883 7.082 ( -0.000 -4.536 -0.000) 4.536 7.323 ( 0.000 4.115 0.000) 4.115 8.611 ( -0.000 -10.110 -0.000) 10.110 9.145 ( 0.000 2.144 0.000) 2.144 10.147 ( 0.000 21.988 0.000) 21.988 ======================= Grid point 34 (20/84) ======================= q-point: ( 0.05 -0.05 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.855 ( 0.450 4.469 0.000) 4.492 0.960 ( -0.078 -0.994 -0.000) 0.997 1.001 ( 2.886 21.420 0.000) 21.613 1.626 ( 14.925 23.997 0.000) 28.260 1.849 ( 2.157 3.351 0.000) 3.985 2.487 ( -2.245 -4.164 -0.000) 4.731 2.523 ( 5.421 11.921 0.000) 13.096 3.459 ( 7.951 3.423 -0.000) 8.657 3.872 ( -1.995 -7.231 -0.000) 7.501 3.989 ( -8.186 -2.405 0.000) 8.532 4.055 ( 3.681 -5.867 -0.000) 6.926 4.296 ( -10.823 7.393 0.000) 13.107 4.397 ( 11.328 4.735 -0.000) 12.278 4.472 ( -6.223 9.248 0.000) 11.147 5.092 ( 3.576 14.839 0.000) 15.264 5.269 ( 18.886 18.338 -0.000) 26.324 6.801 ( -12.828 -10.675 0.000) 16.689 7.601 ( 13.616 7.525 -0.000) 15.557 8.246 ( -9.331 -17.089 -0.000) 19.471 9.435 ( 20.754 2.914 -0.000) 20.958 10.636 ( -3.839 30.342 0.000) 30.584 ======================= Grid point 35 (21/84) ======================= q-point: ( 0.05 -0.05 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.844 ( 10.723 8.771 -0.000) 13.853 1.397 ( 8.361 15.211 0.000) 17.358 1.428 ( 3.960 15.331 0.000) 15.834 1.958 ( 1.993 3.248 0.000) 3.810 2.169 ( 6.820 9.725 0.000) 11.878 2.355 ( -2.869 -4.110 -0.000) 5.012 2.766 ( 2.016 5.154 0.000) 5.534 3.658 ( 8.022 0.040 -0.000) 8.022 3.700 ( -2.904 -5.609 -0.000) 6.316 3.756 ( -8.264 -4.708 0.000) 9.511 3.996 ( 0.765 -5.240 -0.000) 5.295 4.184 ( -13.107 6.110 0.000) 14.461 4.503 ( -7.304 7.359 0.000) 10.368 4.761 ( 15.060 5.177 -0.000) 15.925 5.423 ( 0.508 14.469 0.000) 14.478 6.091 ( 12.712 4.274 -0.000) 13.411 6.267 ( -6.267 2.393 0.000) 6.708 7.642 ( -14.827 -19.740 -0.000) 24.688 8.066 ( 17.877 8.134 -0.000) 19.640 9.950 ( 24.685 2.975 -0.000) 24.863 11.057 ( -7.496 22.741 0.000) 23.945 ======================= Grid point 36 (22/84) ======================= q-point: ( 0.05 -0.05 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.385 ( 16.390 12.046 -0.000) 20.340 1.736 ( 2.424 10.167 0.000) 10.452 1.808 ( 7.343 11.217 0.000) 13.407 2.041 ( 0.599 2.615 0.000) 2.683 2.217 ( -2.738 -3.846 -0.000) 4.721 2.288 ( -1.694 -1.395 0.000) 2.195 2.806 ( -2.503 0.808 0.000) 2.630 3.513 ( -6.100 -4.482 0.000) 7.570 3.552 ( -3.331 -4.122 -0.000) 5.299 3.740 ( -1.937 -0.534 0.000) 2.009 3.858 ( -1.762 -5.907 -0.000) 6.165 4.055 ( -7.044 1.192 0.000) 7.144 4.460 ( -9.827 4.786 0.000) 10.931 5.125 ( 15.228 1.131 -0.000) 15.270 5.475 ( -20.131 -15.061 0.000) 25.141 5.652 ( -5.293 13.778 0.000) 14.760 6.973 ( -14.899 -17.870 -0.000) 23.266 7.026 ( 20.863 15.358 -0.000) 25.906 8.601 ( 21.556 8.015 -0.000) 22.997 10.463 ( 21.038 3.681 -0.000) 21.358 11.218 ( -9.340 11.640 0.000) 14.924 ======================= Grid point 37 (23/84) ======================= q-point: ( 0.05 -0.05 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.783 ( 9.822 2.609 -0.000) 10.162 1.917 ( 0.242 5.949 0.000) 5.954 2.037 ( 0.570 0.479 -0.000) 0.744 2.086 ( -0.549 3.514 0.000) 3.556 2.105 ( -1.726 -2.802 -0.000) 3.291 2.150 ( -4.053 -4.428 -0.000) 6.003 2.840 ( 1.563 7.333 0.000) 7.498 3.341 ( -3.854 -3.982 -0.000) 5.541 3.425 ( -3.026 -2.555 0.000) 3.960 3.468 ( -14.698 -3.396 0.000) 15.085 3.823 ( 2.136 -2.768 -0.000) 3.497 3.992 ( 0.300 0.546 0.000) 0.623 4.307 ( -11.680 1.481 0.000) 11.773 4.930 ( -14.155 -5.343 0.000) 15.130 5.383 ( 12.068 -1.271 -0.000) 12.135 5.728 ( -9.352 7.547 0.000) 12.017 6.461 ( -9.250 -8.501 0.000) 12.563 7.515 ( 11.658 3.365 -0.000) 12.134 9.167 ( 20.525 5.180 -0.000) 21.168 10.872 ( 13.778 2.691 -0.000) 14.038 11.189 ( -7.628 3.517 0.000) 8.400 ======================= Grid point 38 (24/84) ======================= q-point: ( 0.05 0.95 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.914 ( 4.818 -4.818 -0.000) 6.814 1.978 ( -2.525 2.525 0.000) 3.571 1.981 ( 0.296 -0.296 -0.000) 0.419 2.044 ( 1.156 -1.156 -0.000) 1.635 2.067 ( -0.463 0.463 0.000) 0.655 2.120 ( -3.675 3.675 0.000) 5.198 3.025 ( -2.011 2.011 0.000) 2.844 3.213 ( -1.217 1.217 0.000) 1.721 3.258 ( -5.452 5.452 0.000) 7.710 3.363 ( 0.602 -0.602 -0.000) 0.851 3.808 ( 2.484 -2.484 -0.000) 3.513 4.087 ( -5.897 5.897 0.000) 8.340 4.118 ( -0.622 0.622 0.000) 0.880 4.742 ( -5.562 5.562 0.000) 7.866 5.552 ( 0.715 -0.715 -0.000) 1.010 5.617 ( 0.681 -0.681 -0.000) 0.963 6.307 ( -3.967 3.967 0.000) 5.610 7.652 ( 4.610 -4.610 -0.000) 6.520 9.444 ( 7.869 -7.869 -0.000) 11.128 11.065 ( 2.884 -2.884 -0.000) 4.079 11.108 ( -2.201 2.201 0.000) 3.113 ======================= Grid point 45 (25/84) ======================= q-point: ( 0.39 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.830 ( 0.000 4.129 0.556) 4.166 1.885 ( 0.000 10.656 0.195) 10.658 1.904 ( 0.000 4.659 0.181) 4.663 2.017 ( 0.000 1.199 -0.181) 1.213 2.203 ( -0.000 -5.064 -0.933) 5.149 2.468 ( 0.000 4.512 0.691) 4.564 2.998 ( -0.000 0.816 5.716) 5.774 3.423 ( 0.000 -0.387 -9.783) 9.790 3.495 ( -0.000 0.763 1.034) 1.285 3.977 ( -0.000 -1.539 -0.740) 1.708 4.152 ( -0.000 0.239 13.704) 13.706 4.314 ( 0.000 0.209 -2.285) 2.295 4.754 ( 0.000 0.853 -6.100) 6.159 5.491 ( 0.000 15.724 -0.436) 15.730 5.897 ( 0.000 5.469 0.475) 5.490 6.115 ( -0.000 -14.252 0.209) 14.253 6.368 ( 0.000 23.550 7.627) 24.754 7.000 ( -0.000 -23.577 -6.383) 24.426 7.822 ( 0.000 2.616 0.231) 2.627 9.369 ( 0.000 0.892 -0.036) 0.893 11.901 ( 0.000 3.963 -2.757) 4.828 ======================= Grid point 46 (26/84) ======================= q-point: (-0.61 -0.06 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.973 ( 12.381 -3.161 -0.474) 12.787 1.918 ( 0.894 -4.578 -0.705) 4.718 1.961 ( 0.321 -3.349 -5.954) 6.839 2.024 ( 0.936 -2.557 0.082) 2.724 2.187 ( 0.302 4.894 1.007) 5.006 2.437 ( -4.121 -2.216 -0.303) 4.689 2.976 ( 0.746 -2.737 7.228) 7.764 3.420 ( -1.947 1.504 -10.157) 10.451 3.584 ( 5.345 1.975 -1.744) 5.959 3.782 ( -12.712 0.122 0.686) 12.731 4.154 ( -0.916 -0.593 15.054) 15.093 4.464 ( 9.139 -0.392 -6.296) 11.104 4.663 ( -7.143 -2.372 -1.217) 7.624 5.188 ( -19.092 -6.738 -2.617) 20.414 5.942 ( -9.986 4.347 0.518) 10.904 6.325 ( 22.021 -0.494 -1.659) 22.089 6.471 ( -6.122 -20.338 -5.825) 22.024 6.815 ( -3.556 21.714 6.445) 22.928 7.890 ( 9.554 -2.765 0.855) 9.983 9.587 ( 20.502 -1.025 -0.090) 20.528 11.773 ( -6.661 -9.231 2.182) 11.591 ======================= Grid point 47 (27/84) ======================= q-point: (-0.61 -0.06 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.133 ( 16.052 -9.633 -0.372) 18.724 1.779 ( 1.900 -10.161 -3.973) 11.074 1.882 ( 2.172 -6.189 -8.613) 10.826 1.970 ( 0.722 -4.173 1.963) 4.668 2.293 ( -0.659 3.185 -1.175) 3.459 2.308 ( -1.432 -2.403 0.109) 2.799 2.962 ( 3.557 -2.831 5.880) 7.432 3.399 ( -2.938 1.474 -8.609) 9.215 3.549 ( -9.172 1.417 1.152) 9.352 3.773 ( 5.317 2.706 -0.042) 5.966 4.101 ( -3.433 -3.789 11.218) 12.328 4.200 ( -14.910 -1.568 -0.452) 14.999 4.712 ( -5.118 -2.082 -10.922) 12.240 4.917 ( 9.920 0.293 0.570) 9.941 5.843 ( -15.946 9.415 -0.652) 18.530 5.913 ( -10.638 -16.628 -3.518) 20.051 6.569 ( 20.145 -15.279 -0.332) 25.286 7.111 ( -10.918 21.989 4.677) 24.992 8.133 ( 21.335 -5.868 1.607) 22.186 10.021 ( 26.434 -3.104 -0.617) 26.623 11.357 ( -7.189 -17.422 2.534) 19.017 ======================= Grid point 48 (28/84) ======================= q-point: (-0.61 -0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.199 ( 14.071 -14.071 -0.362) 19.902 1.684 ( 6.848 -6.848 -4.815) 10.816 1.839 ( 4.383 -4.383 -11.395) 12.971 1.927 ( 2.450 -2.450 2.999) 4.583 2.247 ( 1.602 -1.602 -0.432) 2.307 2.340 ( -1.392 1.392 -0.870) 2.152 2.978 ( 3.861 -3.861 4.809) 7.276 3.379 ( -3.191 3.191 -7.876) 9.077 3.476 ( -4.006 4.006 3.107) 6.461 3.800 ( -1.690 1.690 -0.702) 2.491 3.967 ( -0.040 0.040 15.594) 15.594 4.171 ( -1.999 1.999 -5.366) 6.066 4.532 ( -5.123 5.123 -11.038) 13.203 5.288 ( 7.012 -7.012 -6.141) 11.664 5.394 ( 4.580 -4.580 2.247) 6.855 5.808 ( -18.793 18.793 0.219) 26.578 6.605 ( 21.748 -21.748 0.718) 30.764 7.222 ( -17.718 17.718 3.394) 25.286 8.314 ( 15.835 -15.835 2.240) 22.506 10.336 ( 14.505 -14.505 -0.163) 20.514 11.019 ( 7.738 -7.738 0.012) 10.944 ======================= Grid point 53 (29/84) ======================= q-point: ( 0.39 -0.06 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.902 ( -9.052 11.333 3.065) 14.825 1.451 ( -12.291 6.475 5.602) 14.979 1.506 ( -13.460 4.601 8.105) 16.372 1.938 ( -3.437 1.907 -1.817) 4.331 2.173 ( -9.213 5.602 0.480) 10.794 2.344 ( 2.463 -1.184 -0.357) 2.756 2.863 ( -4.597 2.302 6.917) 8.618 3.519 ( 5.778 -2.559 -11.179) 12.842 3.625 ( 1.618 -0.473 -2.404) 2.936 3.766 ( 0.459 -0.139 1.584) 1.655 4.095 ( 1.841 -4.870 3.634) 6.349 4.304 ( -3.531 -3.407 -7.564) 9.016 4.382 ( -5.448 -8.213 10.308) 14.261 4.881 ( -1.386 13.865 6.673) 15.449 5.441 ( -16.826 -2.209 1.939) 17.081 6.084 ( -3.855 12.169 -0.468) 12.774 6.266 ( -2.571 -6.623 -0.088) 7.105 7.611 ( 20.397 -14.670 -2.790) 25.279 8.042 ( -8.409 17.460 -2.357) 19.522 9.947 ( -3.898 24.622 -0.277) 24.930 11.022 ( -22.753 -5.096 -3.007) 23.510 ======================= Grid point 56 (30/84) ======================= q-point: (-0.26 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.819 ( -0.000 -3.925 0.550) 3.963 1.059 ( -0.000 -20.899 -5.293) 21.559 1.200 ( 0.000 8.162 -14.771) 16.876 1.566 ( -0.000 -24.119 -11.418) 26.685 1.813 ( -0.000 -3.757 1.174) 3.936 2.333 ( -0.000 -4.275 4.678) 6.337 2.728 ( 0.000 -1.982 -11.347) 11.519 3.399 ( 0.000 -4.127 -2.943) 5.069 3.682 ( -0.000 7.997 11.574) 14.068 4.091 ( -0.000 1.168 3.497) 3.687 4.097 ( -0.000 -8.631 10.077) 13.267 4.183 ( 0.000 1.417 -8.484) 8.602 4.441 ( -0.000 -11.295 -0.176) 11.297 4.579 ( -0.000 -3.322 0.387) 3.344 5.106 ( -0.000 -15.953 -7.705) 17.717 5.165 ( -0.000 -14.981 -7.371) 16.697 6.954 ( 0.000 9.135 -0.257) 9.139 7.397 ( -0.000 -7.165 3.072) 7.796 8.389 ( 0.000 21.953 -4.101) 22.332 9.207 ( -0.000 -3.298 -0.490) 3.335 10.576 ( -0.000 -34.601 10.378) 36.124 ======================= Grid point 57 (31/84) ======================= q-point: (-0.26 -0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.738 ( 7.374 -7.374 -12.519) 16.293 0.749 ( 12.549 -12.549 -10.698) 20.722 1.233 ( 14.951 -14.951 -6.941) 22.254 1.450 ( -10.567 10.567 -16.750) 22.448 1.777 ( 2.107 -2.107 1.684) 3.422 2.282 ( 1.874 -1.874 0.343) 2.672 2.722 ( -1.666 1.666 -12.849) 13.064 3.397 ( 5.366 -5.366 -2.400) 7.959 3.829 ( -5.364 5.364 12.293) 14.445 3.964 ( -5.252 5.252 4.118) 8.492 3.974 ( 7.341 -7.341 14.734) 18.024 4.223 ( -1.202 1.202 -2.214) 2.791 4.338 ( 3.942 -3.942 -7.002) 8.950 4.629 ( 1.549 -1.549 -10.187) 10.420 4.853 ( 8.575 -8.575 0.602) 12.141 5.046 ( 8.867 -8.867 -8.818) 15.329 6.979 ( -8.029 8.029 0.103) 11.355 7.403 ( 8.945 -8.945 3.581) 13.148 8.627 ( -14.609 14.609 -9.052) 22.556 9.324 ( 9.395 -9.395 0.429) 13.293 10.042 ( 16.789 -16.789 11.421) 26.348 ======================= Grid point 60 (32/84) ======================= q-point: (-0.26 -0.08 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.100 ( 10.008 15.956 -2.812) 19.044 1.695 ( 12.495 3.405 -2.465) 13.183 1.758 ( 11.824 1.525 -3.690) 12.481 2.006 ( 3.404 1.248 1.381) 3.879 2.269 ( -2.944 -1.531 -0.664) 3.384 2.307 ( 2.399 -0.490 -0.241) 2.460 2.940 ( 3.128 -0.116 -6.956) 7.628 3.429 ( -3.479 -1.928 10.316) 11.056 3.587 ( -1.799 -5.111 2.539) 5.983 3.726 ( -3.136 3.759 -3.473) 6.002 4.090 ( 0.731 -8.638 -8.349) 12.035 4.330 ( 0.837 -10.118 2.586) 10.477 4.548 ( 9.197 -8.742 1.574) 12.786 4.893 ( 0.475 11.730 -3.164) 12.159 5.792 ( 16.080 -6.697 -3.716) 17.811 5.870 ( -10.211 -17.623 -0.493) 20.373 6.573 ( 15.834 22.452 0.584) 27.479 7.206 ( -21.032 -12.149 3.812) 24.586 8.165 ( 4.300 20.925 1.251) 21.398 10.007 ( 2.817 25.828 -0.651) 25.989 11.415 ( 16.362 -10.997 2.629) 19.888 ======================= Grid point 61 (33/84) ======================= q-point: (-0.26 -0.08 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.552 ( 3.604 14.479 -0.593) 14.933 1.929 ( 7.400 0.425 -0.944) 7.472 1.967 ( 5.155 2.184 1.027) 5.692 2.071 ( 0.944 -0.053 1.386) 1.678 2.159 ( -3.154 -1.520 -1.354) 3.754 2.237 ( -2.426 -4.789 0.028) 5.369 2.950 ( 2.441 -2.025 -7.506) 8.149 3.351 ( -0.944 -1.998 8.523) 8.804 3.409 ( -3.387 -5.082 1.584) 6.309 3.788 ( 1.676 -1.905 -1.737) 3.075 3.836 ( -2.494 -11.857 -2.690) 12.411 4.138 ( -3.234 -5.141 -6.757) 9.085 4.468 ( 5.030 -13.548 6.380) 15.798 5.138 ( -0.903 13.407 -1.067) 13.480 5.265 ( -6.253 -19.056 -0.072) 20.056 5.960 ( 12.701 -12.539 -2.220) 17.985 6.624 ( -12.934 -9.099 2.382) 15.992 7.213 ( 4.832 18.588 0.476) 19.212 8.699 ( 2.649 26.217 0.162) 26.351 10.529 ( 1.848 22.072 -0.594) 22.157 11.386 ( 4.691 -11.719 -0.050) 12.623 ======================= Grid point 62 (34/84) ======================= q-point: ( 0.74 -0.08 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.781 ( -2.955 9.227 -0.606) 9.707 1.968 ( -4.629 -0.230 1.804) 4.974 2.013 ( -1.557 0.908 1.882) 2.606 2.029 ( 1.643 -0.430 -1.291) 2.133 2.108 ( 0.286 -4.465 -0.361) 4.489 2.174 ( 4.311 -2.510 0.511) 5.015 3.028 ( 5.136 0.796 -0.050) 5.198 3.285 ( -2.738 -0.294 4.304) 5.110 3.299 ( 0.289 -3.565 -1.351) 3.824 3.467 ( 2.740 -15.375 -0.318) 15.620 3.904 ( 2.110 1.965 -7.017) 7.586 4.047 ( 1.650 -0.573 -1.384) 2.229 4.250 ( 0.525 -12.705 6.842) 14.440 4.935 ( 5.779 -14.115 0.183) 15.254 5.402 ( 3.118 12.085 -0.249) 12.483 5.740 ( -7.190 -11.367 0.517) 13.460 6.433 ( 6.240 -7.657 -0.602) 9.896 7.496 ( -5.257 12.003 -0.632) 13.119 9.162 ( -5.688 20.581 -0.121) 21.353 10.894 ( -0.593 13.633 0.660) 13.662 11.206 ( -1.906 -7.634 0.489) 7.883 ======================= Grid point 67 (35/84) ======================= q-point: ( 0.09 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.814 ( 0.000 19.723 0.000) 19.723 0.999 ( 0.000 23.310 0.000) 23.310 1.008 ( -0.000 -18.085 -0.000) 18.085 1.448 ( 0.000 30.481 0.000) 30.481 1.825 ( 0.000 3.623 0.000) 3.623 2.466 ( 0.000 14.550 0.000) 14.550 2.510 ( -0.000 -4.438 -0.000) 4.438 3.367 ( 0.000 3.918 0.000) 3.918 3.892 ( -0.000 -7.491 -0.000) 7.491 4.014 ( -0.000 -4.272 -0.000) 4.272 4.129 ( -0.000 -1.774 -0.000) 1.774 4.224 ( 0.000 2.882 0.000) 2.882 4.438 ( 0.000 12.005 0.000) 12.005 4.552 ( 0.000 9.233 0.000) 9.233 5.053 ( 0.000 14.162 0.000) 14.162 5.057 ( 0.000 17.054 0.000) 17.054 6.951 ( -0.000 -9.069 -0.000) 9.069 7.432 ( 0.000 6.881 0.000) 6.881 8.339 ( -0.000 -17.435 -0.000) 17.435 9.202 ( 0.000 3.506 0.000) 3.506 10.696 ( 0.000 32.464 0.000) 32.464 ======================= Grid point 68 (36/84) ======================= q-point: ( 0.09 -0.09 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.716 ( 2.846 -2.750 -0.000) 3.957 1.273 ( 4.316 18.692 0.000) 19.183 1.398 ( -0.460 19.036 0.000) 19.042 1.920 ( 1.673 3.885 0.000) 4.230 2.027 ( 6.869 17.234 0.000) 18.552 2.401 ( -1.771 -4.673 -0.000) 4.998 2.727 ( 1.718 8.842 0.000) 9.007 3.502 ( 6.946 1.161 -0.000) 7.042 3.742 ( -1.470 -6.094 -0.000) 6.268 3.934 ( -9.933 -3.201 0.000) 10.436 3.966 ( 1.641 -3.319 -0.000) 3.702 4.473 ( 14.152 3.051 -0.000) 14.477 4.493 ( -17.196 12.080 0.000) 21.015 4.650 ( -6.702 9.223 0.000) 11.401 5.419 ( 0.062 18.799 0.000) 18.799 5.644 ( 22.695 19.302 -0.000) 29.793 6.574 ( -14.693 -12.553 0.000) 19.325 7.737 ( 14.625 6.401 -0.000) 15.964 7.873 ( -8.572 -20.982 -0.000) 22.665 9.487 ( 20.231 2.791 -0.000) 20.422 11.225 ( -8.039 28.318 0.000) 29.437 ======================= Grid point 69 (37/84) ======================= q-point: ( 0.09 -0.09 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.060 ( 16.218 11.633 -0.000) 19.958 1.688 ( 4.953 14.421 0.000) 15.247 1.712 ( 0.217 13.432 0.000) 13.434 2.021 ( 1.407 3.168 0.000) 3.466 2.265 ( -2.060 -3.648 -0.000) 4.189 2.304 ( -0.141 2.779 0.000) 2.783 2.844 ( -1.307 3.079 0.000) 3.345 3.608 ( -2.515 -3.767 -0.000) 4.530 3.647 ( 7.244 -0.476 -0.000) 7.260 3.664 ( -9.347 -4.662 0.000) 10.445 3.917 ( -1.319 -2.789 -0.000) 3.085 4.315 ( -18.628 5.864 0.000) 19.529 4.664 ( -10.656 9.073 0.000) 13.995 4.818 ( 16.117 1.190 -0.000) 16.161 5.748 ( -4.225 18.626 0.000) 19.099 5.867 ( -18.646 -13.852 0.000) 23.228 6.581 ( 23.556 16.176 -0.000) 28.575 7.247 ( -12.888 -20.798 -0.000) 24.468 8.178 ( 20.940 3.602 -0.000) 21.248 10.000 ( 25.534 2.690 -0.000) 25.676 11.445 ( -12.923 15.796 0.000) 20.409 ======================= Grid point 70 (38/84) ======================= q-point: ( 0.09 -0.09 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.544 ( 14.653 4.170 -0.000) 15.235 1.919 ( -0.216 7.869 0.000) 7.872 1.994 ( 3.237 6.840 0.000) 7.567 2.090 ( 0.246 2.670 0.000) 2.681 2.140 ( -1.855 -4.140 -0.000) 4.537 2.236 ( -4.755 -3.232 0.000) 5.750 2.855 ( -2.131 4.648 0.000) 5.114 3.423 ( -5.520 -4.719 0.000) 7.262 3.499 ( -4.109 -1.223 0.000) 4.287 3.755 ( 3.865 -2.838 -0.000) 4.795 3.773 ( -12.415 2.451 0.000) 12.654 4.043 ( -8.392 -2.546 0.000) 8.769 4.566 ( -14.185 5.280 0.000) 15.136 5.120 ( 14.670 -0.557 -0.000) 14.681 5.263 ( -19.639 -6.032 0.000) 20.545 5.933 ( -10.972 13.302 0.000) 17.243 6.653 ( -10.314 -14.055 -0.000) 17.433 7.218 ( 18.846 4.254 -0.000) 19.321 8.700 ( 26.201 2.394 -0.000) 26.310 10.522 ( 21.975 2.486 -0.000) 22.115 11.386 ( -12.221 4.759 0.000) 13.115 ======================= Grid point 71 (39/84) ======================= q-point: (-0.91 -0.09 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.773 ( 9.326 -3.327 -0.000) 9.902 1.997 ( -1.212 -3.067 -0.000) 3.298 2.006 ( 0.194 1.167 0.000) 1.183 2.043 ( -0.982 -2.699 -0.000) 2.872 2.108 ( -4.050 1.219 0.000) 4.229 2.177 ( -1.862 4.890 0.000) 5.232 3.003 ( 2.519 7.140 0.000) 7.572 3.276 ( -3.232 -1.788 0.000) 3.694 3.394 ( -4.492 -0.262 0.000) 4.500 3.462 ( -14.970 2.817 0.000) 15.233 3.769 ( 1.392 -2.857 -0.000) 3.178 4.054 ( 3.296 6.103 0.000) 6.936 4.329 ( -14.544 0.351 0.000) 14.548 4.937 ( -14.083 6.013 0.000) 15.313 5.396 ( 12.151 3.277 -0.000) 12.586 5.746 ( -11.514 -6.622 0.000) 13.283 6.427 ( -7.270 5.422 0.000) 9.069 7.489 ( 12.163 -5.899 -0.000) 13.518 9.161 ( 20.609 -5.865 -0.000) 21.427 10.901 ( 13.576 0.102 -0.000) 13.576 11.211 ( -7.633 -1.372 0.000) 7.756 ======================= Grid point 80 (40/84) ======================= q-point: (-0.56 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.841 ( -0.000 -3.262 -0.389) 3.286 1.909 ( -0.000 -4.143 -0.197) 4.147 1.959 ( 0.000 -4.465 -7.013) 8.314 2.013 ( -0.000 -1.642 0.198) 1.654 2.184 ( 0.000 4.544 1.360) 4.743 2.480 ( -0.000 -3.212 -0.386) 3.235 2.969 ( -0.000 -3.454 7.601) 8.349 3.447 ( 0.000 2.410 -11.232) 11.487 3.519 ( 0.000 1.604 -1.092) 1.940 3.960 ( -0.000 -0.190 0.785) 0.807 4.152 ( -0.000 -0.400 14.055) 14.061 4.307 ( 0.000 -0.729 -2.202) 2.319 4.752 ( 0.000 -1.138 -5.603) 5.718 5.481 ( -0.000 -16.394 0.462) 16.401 5.928 ( 0.000 -2.206 -2.329) 3.208 6.120 ( 0.000 14.406 -0.219) 14.407 6.530 ( -0.000 -22.399 -6.978) 23.461 6.852 ( 0.000 23.938 6.970) 24.932 7.812 ( -0.000 -3.658 1.047) 3.805 9.368 ( -0.000 -0.958 0.035) 0.958 11.840 ( -0.000 -10.003 2.663) 10.352 ======================= Grid point 81 (41/84) ======================= q-point: (-0.56 -0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.849 ( 12.146 -8.783 0.668) 15.004 1.756 ( 0.394 -11.190 -3.055) 11.606 1.839 ( 2.144 -7.938 -9.834) 12.818 1.960 ( 0.305 -4.100 1.102) 4.257 2.286 ( 0.662 3.690 0.550) 3.789 2.339 ( -1.319 -7.613 -1.708) 7.913 2.906 ( 2.058 -4.024 7.427) 8.694 3.450 ( -2.648 1.344 -8.329) 8.843 3.623 ( 4.807 1.669 -4.851) 7.030 3.796 ( -11.076 1.150 2.486) 11.409 4.129 ( -0.561 -2.484 14.329) 14.553 4.443 ( 2.575 -2.299 -6.815) 7.639 4.598 ( -2.266 -3.480 2.424) 4.809 4.991 ( -8.345 -11.219 -4.958) 14.835 5.964 ( 7.384 -6.807 -1.943) 10.229 6.047 ( -3.021 -21.421 -5.600) 22.346 6.370 ( -3.631 7.461 -1.264) 8.393 7.283 ( -6.110 25.198 4.993) 26.404 7.801 ( 11.637 -6.064 2.347) 13.331 9.548 ( 20.227 -2.793 -0.157) 20.420 11.479 ( -4.838 -20.735 5.566) 22.008 ======================= Grid point 82 (42/84) ======================= q-point: (-0.56 -0.11 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.920 ( 13.827 -11.148 0.555) 17.770 1.569 ( 4.789 -11.185 -5.278) 13.262 1.758 ( 4.109 -6.357 -13.568) 15.537 1.889 ( 1.423 -3.954 2.731) 5.012 2.196 ( 3.254 -7.583 -2.095) 8.513 2.346 ( 0.556 0.967 -0.186) 1.131 2.901 ( 3.704 -3.033 5.023) 6.939 3.432 ( -2.053 1.970 -4.519) 5.340 3.581 ( -6.938 1.721 1.637) 7.334 3.790 ( 3.377 -1.117 -0.273) 3.568 3.998 ( -3.430 -5.370 12.070) 13.649 4.211 ( -4.067 1.424 -2.229) 4.852 4.664 ( -6.331 -2.161 -11.562) 13.358 4.962 ( 17.756 4.050 -1.350) 18.262 5.500 ( -6.993 -20.606 -3.303) 22.010 6.078 ( 9.396 -1.421 0.051) 9.503 6.268 ( -6.064 -4.301 -0.309) 7.440 7.547 ( -15.179 22.507 2.894) 27.301 7.981 ( 17.674 -9.611 3.099) 20.355 9.940 ( 24.532 -5.711 0.327) 25.190 10.957 ( -0.417 -22.685 2.811) 22.862 ======================= Grid point 88 (43/84) ======================= q-point: ( 0.44 -0.11 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.162 ( -14.395 14.395 3.480) 20.653 1.591 ( -7.900 7.900 3.705) 11.770 1.639 ( -8.860 8.860 6.165) 13.964 1.977 ( -2.177 2.177 -1.781) 3.556 2.252 ( -2.071 2.071 -0.784) 3.032 2.312 ( 1.961 -1.961 1.389) 3.102 2.905 ( -1.757 1.757 8.686) 9.034 3.445 ( 4.464 -4.464 -10.804) 12.513 3.563 ( 3.818 -3.818 -4.995) 7.356 3.780 ( 0.576 -0.576 1.264) 1.504 4.041 ( 3.088 -3.088 6.447) 7.786 4.249 ( 3.753 -3.753 15.051) 15.959 4.263 ( -0.065 0.065 -12.598) 12.598 5.130 ( -8.661 8.661 8.370) 14.835 5.441 ( -4.831 4.831 -2.019) 7.124 5.813 ( 19.111 -19.111 -0.203) 27.027 6.629 ( -22.650 22.650 -1.353) 32.060 7.291 ( 17.654 -17.654 -2.832) 25.127 8.362 ( -14.734 14.734 -2.066) 20.940 10.333 ( -13.200 13.200 0.158) 18.669 11.020 ( -6.233 6.233 -0.049) 8.816 ======================= Grid point 91 (44/84) ======================= q-point: (-0.21 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.622 ( 0.000 -12.694 -15.412) 19.966 0.656 ( -0.000 -19.599 -11.099) 22.523 1.028 ( 0.000 -22.949 -19.433) 30.072 1.605 ( 0.000 18.506 -7.507) 19.971 1.754 ( -0.000 -2.141 1.363) 2.538 2.301 ( 0.000 8.420 -4.191) 9.405 2.762 ( 0.000 7.389 -16.737) 18.296 3.318 ( -0.000 -3.563 -2.477) 4.339 3.856 ( -0.000 -6.272 12.346) 13.848 3.889 ( -0.000 3.215 11.840) 12.269 4.102 ( -0.000 0.045 4.304) 4.304 4.222 ( 0.000 2.125 -4.555) 5.026 4.291 ( -0.000 -4.451 -1.295) 4.636 4.553 ( -0.000 0.771 0.582) 0.967 4.812 ( -0.000 -14.519 -2.550) 14.741 4.982 ( 0.000 -1.382 -15.480) 15.541 7.086 ( 0.000 4.588 -0.365) 4.602 7.266 ( -0.000 -6.855 3.678) 7.779 8.791 ( 0.000 19.649 -12.870) 23.489 9.155 ( -0.000 -1.998 -0.811) 2.156 9.921 ( -0.000 -32.460 15.942) 36.164 ======================= Grid point 95 (45/84) ======================= q-point: (-0.21 -0.12 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.413 ( 10.665 15.554 -1.960) 18.960 1.759 ( 9.246 3.107 -2.214) 10.002 1.820 ( 9.190 5.030 -2.377) 10.743 2.025 ( 2.763 0.710 1.444) 3.198 2.235 ( -3.340 -2.060 -1.183) 4.098 2.282 ( -1.619 -2.211 0.158) 2.745 2.926 ( 0.589 -1.378 -9.867) 9.981 3.376 ( -2.257 -3.046 9.663) 10.380 3.486 ( -4.149 -3.955 4.266) 7.145 3.770 ( 0.149 -6.502 -1.513) 6.677 3.927 ( -6.546 -0.591 -4.743) 8.105 4.197 ( -2.724 -5.035 -8.206) 10.005 4.346 ( 6.770 -10.474 6.458) 14.045 5.171 ( -1.691 15.100 -3.082) 15.504 5.476 ( -14.876 -19.821 -0.101) 24.782 5.666 ( 15.596 -7.364 -1.430) 17.306 6.920 ( -11.741 -7.768 3.734) 14.565 7.029 ( 9.483 14.103 0.617) 17.006 8.591 ( 8.671 21.762 0.978) 23.446 10.476 ( 3.826 21.268 -1.130) 21.638 11.220 ( 11.534 -8.133 -0.212) 14.114 ======================= Grid point 96 (46/84) ======================= q-point: (-0.21 -0.12 0.58) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.786 ( 2.505 9.468 -0.152) 9.795 1.932 ( 5.734 0.211 -1.431) 5.914 2.008 ( 1.979 1.681 1.532) 3.015 2.061 ( -0.884 -0.680 1.662) 2.002 2.115 ( -1.111 -3.230 0.012) 3.415 2.157 ( -3.396 -3.492 -0.881) 4.950 2.930 ( 3.893 0.609 -7.220) 8.225 3.306 ( -0.999 -2.399 3.699) 4.521 3.353 ( -3.660 -1.573 3.962) 5.619 3.471 ( -3.037 -15.225 -0.025) 15.525 3.898 ( -2.279 3.537 -4.455) 6.128 4.059 ( -2.146 -3.209 -5.895) 7.047 4.220 ( 2.475 -11.092 7.059) 13.379 4.931 ( -5.452 -14.146 -0.132) 15.161 5.395 ( -2.168 12.010 -0.842) 12.233 5.731 ( 7.680 -10.265 -0.302) 12.823 6.450 ( -7.786 -8.660 0.919) 11.681 7.509 ( 3.992 11.751 0.525) 12.422 9.165 ( 5.346 20.539 0.135) 21.224 10.879 ( 1.990 13.734 -0.649) 13.892 11.195 ( 2.979 -7.631 -0.489) 8.206 ======================= Grid point 97 (47/84) ======================= q-point: ( 0.79 -0.12 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.913 ( -4.114 4.114 -0.058) 5.818 1.966 ( -0.822 0.822 1.146) 1.633 1.997 ( 2.257 -2.257 -1.730) 3.630 2.045 ( 0.016 -0.016 1.571) 1.572 2.053 ( -0.723 0.723 -0.675) 1.226 2.113 ( 3.491 -3.491 0.643) 4.978 3.033 ( 1.101 -1.101 0.392) 1.606 3.244 ( 1.413 -1.413 -2.870) 3.497 3.260 ( 5.377 -5.377 -0.309) 7.610 3.300 ( -1.356 1.356 3.856) 4.306 3.916 ( -0.167 0.167 -8.474) 8.477 4.059 ( 0.588 -0.588 5.402) 5.465 4.063 ( 4.379 -4.379 2.123) 6.547 4.740 ( 5.446 -5.446 0.107) 7.702 5.570 ( -0.578 0.578 -1.619) 1.813 5.600 ( -0.923 0.923 1.594) 2.060 6.308 ( 4.169 -4.169 -0.090) 5.896 7.656 ( -4.342 4.342 -0.261) 6.146 9.445 ( -7.807 7.807 -0.049) 11.041 11.060 ( -3.155 3.155 0.434) 4.483 11.107 ( 1.889 -1.889 0.112) 2.674 ======================= Grid point 102 (48/84) ======================= q-point: ( 0.14 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.697 ( -0.000 -8.785 -0.000) 8.785 1.231 ( 0.000 20.060 0.000) 20.060 1.411 ( 0.000 19.071 0.000) 19.071 1.902 ( 0.000 4.143 0.000) 4.143 1.950 ( 0.000 21.465 0.000) 21.465 2.419 ( -0.000 -4.902 -0.000) 4.902 2.709 ( 0.000 10.378 0.000) 10.378 3.428 ( 0.000 2.254 0.000) 2.254 3.757 ( -0.000 -6.282 -0.000) 6.282 3.948 ( -0.000 -2.389 -0.000) 2.389 4.087 ( -0.000 -2.506 -0.000) 2.506 4.278 ( 0.000 2.452 0.000) 2.452 4.709 ( 0.000 6.477 0.000) 6.477 4.733 ( 0.000 18.115 0.000) 18.115 5.367 ( 0.000 17.500 0.000) 17.500 5.419 ( 0.000 20.118 0.000) 20.118 6.733 ( -0.000 -13.426 -0.000) 13.426 7.578 ( 0.000 7.877 0.000) 7.877 7.958 ( -0.000 -21.424 -0.000) 21.424 9.273 ( 0.000 3.642 0.000) 3.642 11.311 ( 0.000 29.095 0.000) 29.095 ======================= Grid point 103 (49/84) ======================= q-point: ( 0.14 -0.14 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.794 ( 10.402 8.545 -0.000) 13.462 1.618 ( 2.288 16.649 0.000) 16.805 1.719 ( -0.579 13.687 0.000) 13.699 1.992 ( 1.414 3.241 0.000) 3.536 2.285 ( 0.087 7.076 0.000) 7.077 2.312 ( -0.939 -2.164 -0.000) 2.359 2.859 ( -0.325 4.712 0.000) 4.723 3.516 ( 5.537 0.647 -0.000) 5.575 3.645 ( -1.321 -3.693 -0.000) 3.922 3.870 ( -11.467 -3.313 0.000) 11.936 3.922 ( 0.249 -1.394 -0.000) 1.416 4.514 ( 14.911 1.230 -0.000) 14.961 4.676 ( -14.691 5.504 0.000) 15.688 4.882 ( -13.840 15.141 0.000) 20.514 5.810 ( -2.102 21.362 0.000) 21.465 5.959 ( 16.314 10.965 -0.000) 19.657 6.341 ( -5.699 -9.729 -0.000) 11.275 7.450 ( -7.566 -22.547 -0.000) 23.782 7.843 ( 12.458 4.411 -0.000) 13.216 9.542 ( 19.576 2.712 -0.000) 19.763 11.669 ( -9.103 16.612 0.000) 18.943 ======================= Grid point 104 (50/84) ======================= q-point: ( 0.14 -0.14 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.236 ( 16.353 5.672 -0.000) 17.309 1.918 ( 0.338 7.000 0.000) 7.008 1.936 ( 2.402 10.517 0.000) 10.787 2.072 ( 1.536 2.169 0.000) 2.658 2.176 ( -1.805 -4.903 -0.000) 5.225 2.331 ( -4.987 0.225 0.000) 4.993 2.892 ( -1.359 1.927 0.000) 2.359 3.556 ( -5.181 -1.838 0.000) 5.497 3.591 ( -8.272 -2.220 0.000) 8.565 3.648 ( 6.100 0.440 -0.000) 6.116 3.891 ( -1.726 0.203 0.000) 1.738 4.372 ( -21.574 -0.357 0.000) 21.577 4.825 ( 15.687 -0.134 -0.000) 15.687 4.839 ( -14.221 8.009 0.000) 16.321 5.654 ( -19.598 -6.889 0.000) 20.773 6.123 ( -8.149 19.413 0.000) 21.054 6.797 ( 24.211 5.575 -0.000) 24.844 6.850 ( -9.747 -19.654 -0.000) 21.938 8.217 ( 22.139 0.607 -0.000) 22.147 10.049 ( 25.871 2.027 -0.000) 25.950 11.636 ( -12.843 3.674 0.000) 13.358 ======================= Grid point 105 (51/84) ======================= q-point: (-0.86 -0.14 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.552 ( 13.471 -3.091 -0.000) 13.821 1.987 ( 1.460 -2.262 -0.000) 2.692 2.014 ( -0.432 -2.997 -0.000) 3.028 2.064 ( -1.068 -2.884 -0.000) 3.075 2.190 ( 0.375 6.282 0.000) 6.293 2.212 ( -6.263 1.504 0.000) 6.441 2.955 ( 2.424 3.834 0.000) 4.536 3.358 ( -6.310 -1.184 0.000) 6.420 3.503 ( -5.693 1.737 0.000) 5.953 3.696 ( -0.619 -2.406 -0.000) 2.484 3.856 ( -16.683 2.354 0.000) 16.848 3.997 ( 1.030 0.879 -0.000) 1.354 4.629 ( -15.815 0.830 0.000) 15.837 5.130 ( 14.964 2.042 -0.000) 15.103 5.265 ( -19.172 6.186 0.000) 20.146 6.017 ( -15.637 -8.157 0.000) 17.637 6.561 ( -6.323 7.866 0.000) 10.092 7.190 ( 18.413 -6.837 -0.000) 19.641 8.692 ( 26.416 -3.475 -0.000) 26.643 10.549 ( 22.381 0.058 -0.000) 22.381 11.388 ( -10.251 -4.477 0.000) 11.186 ======================= Grid point 107 (52/84) ======================= q-point: ( 0.14 0.86 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.654 ( 9.002 -9.002 -0.000) 12.731 1.950 ( 3.775 -3.775 -0.000) 5.338 1.952 ( 1.268 -1.268 -0.000) 1.793 2.032 ( 0.365 -0.365 -0.000) 0.516 2.175 ( -4.313 4.313 0.000) 6.099 2.255 ( -3.039 3.039 0.000) 4.297 3.039 ( 2.686 -2.686 -0.000) 3.798 3.301 ( -3.162 3.162 0.000) 4.471 3.443 ( -5.630 5.630 0.000) 7.963 3.577 ( -8.929 8.929 0.000) 12.628 3.717 ( 2.315 -2.315 -0.000) 3.274 4.163 ( -1.601 1.601 0.000) 2.264 4.379 ( -8.035 8.035 0.000) 11.363 5.142 ( -14.559 14.559 0.000) 20.590 5.495 ( 2.272 -2.272 -0.000) 3.213 5.547 ( 3.297 -3.297 -0.000) 4.662 6.607 ( -11.438 11.438 0.000) 16.176 7.295 ( 13.854 -13.854 -0.000) 19.593 8.942 ( 16.347 -16.347 -0.000) 23.119 10.829 ( 9.547 -9.547 -0.000) 13.501 11.178 ( 0.162 -0.162 -0.000) 0.229 ======================= Grid point 116 (53/84) ======================= q-point: (-0.52 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.719 ( -0.000 -8.087 1.749) 8.274 1.756 ( -0.000 -11.184 -0.982) 11.227 1.813 ( 0.000 -8.944 -11.830) 14.831 1.957 ( -0.000 -3.923 0.641) 3.975 2.278 ( 0.000 3.017 0.917) 3.154 2.353 ( -0.000 -9.090 -2.053) 9.319 2.886 ( -0.000 -4.478 8.086) 9.243 3.496 ( 0.000 2.221 -10.795) 11.021 3.547 ( 0.000 0.878 -3.062) 3.186 3.968 ( -0.000 0.904 2.423) 2.586 4.125 ( -0.000 -2.744 13.213) 13.495 4.294 ( 0.000 -0.348 -1.867) 1.899 4.708 ( 0.000 -3.465 -3.596) 4.993 5.093 ( -0.000 -21.093 0.737) 21.106 5.818 ( -0.000 -8.936 -5.368) 10.424 6.087 ( -0.000 -22.755 -7.123) 23.844 6.443 ( 0.000 16.778 -0.178) 16.779 7.339 ( 0.000 25.032 4.436) 25.422 7.696 ( -0.000 -6.962 3.047) 7.600 9.334 ( -0.000 -2.450 0.027) 2.450 11.528 ( -0.000 -21.798 6.877) 22.857 ======================= Grid point 117 (54/84) ======================= q-point: (-0.52 -0.15 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.700 ( 8.138 -3.957 3.614) 9.744 1.506 ( 1.671 -14.316 -4.293) 15.039 1.679 ( 3.805 -8.434 -13.761) 16.582 1.873 ( 0.343 -4.675 1.688) 4.982 2.137 ( 2.465 -11.957 -4.966) 13.180 2.328 ( 1.080 -0.175 0.860) 1.391 2.845 ( 1.935 -1.633 5.554) 6.104 3.469 ( -2.148 0.679 -4.007) 4.597 3.631 ( 4.669 -1.227 -5.825) 7.566 3.818 ( -9.806 0.896 3.953) 10.611 4.041 ( -0.648 -6.835 13.115) 14.804 4.360 ( -8.370 -5.304 -3.612) 10.547 4.577 ( 12.155 1.235 -0.580) 12.231 4.799 ( 1.223 -8.271 -4.358) 9.429 5.613 ( -4.289 -21.692 -5.821) 22.866 5.739 ( 14.601 -15.892 -4.208) 21.988 6.573 ( -15.074 11.727 0.026) 19.099 7.630 ( 12.424 -3.950 1.973) 13.185 7.821 ( -7.595 23.063 3.617) 24.550 9.486 ( 19.681 -3.464 0.061) 19.983 10.991 ( -2.140 -29.146 6.761) 29.997 ======================= Grid point 118 (55/84) ======================= q-point: (-0.52 -0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.763 ( 3.654 -3.654 1.983) 5.536 1.362 ( 9.628 -9.628 -6.634) 15.146 1.635 ( 6.629 -6.629 -13.858) 16.731 1.824 ( 2.704 -2.704 2.951) 4.830 2.037 ( 7.884 -7.884 -7.155) 13.247 2.335 ( 1.824 -1.824 0.811) 2.704 2.859 ( 1.131 -1.131 2.291) 2.794 3.473 ( -1.892 1.892 0.925) 2.831 3.617 ( -1.536 1.536 0.028) 2.173 3.748 ( 1.823 -1.823 0.866) 2.719 3.912 ( 3.246 -3.246 12.817) 13.615 4.234 ( -1.136 1.136 -3.292) 3.663 4.645 ( 0.358 -0.358 -9.494) 9.507 5.006 ( 7.139 -7.139 -7.370) 12.500 5.158 ( 7.526 -7.526 1.439) 10.740 5.735 ( 20.458 -20.458 -2.208) 29.016 6.499 ( -15.865 15.865 0.524) 22.443 7.745 ( 11.630 -11.630 2.834) 16.689 7.989 ( -19.673 19.673 1.420) 27.858 9.760 ( 14.205 -14.205 1.593) 20.152 10.560 ( 15.831 -15.831 3.386) 22.642 ======================= Grid point 127 (56/84) ======================= q-point: (-0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.418 ( 0.000 0.000 -18.922) 18.922 0.418 ( 0.000 0.000 -18.922) 18.922 0.789 ( 0.000 0.000 -36.929) 36.929 1.733 ( -0.000 -0.000 1.426) 1.426 1.733 ( -0.000 -0.000 1.426) 1.426 2.534 ( -0.000 -0.000 7.284) 7.284 3.281 ( 0.000 0.000 -2.240) 2.240 3.281 ( 0.000 0.000 -2.240) 2.240 3.422 ( -0.000 -0.000 0.995) 0.995 4.101 ( -0.000 -0.000 4.513) 4.513 4.101 ( -0.000 -0.000 4.513) 4.513 4.252 ( 0.000 0.000 -1.679) 1.679 4.252 ( 0.000 0.000 -1.679) 1.679 4.540 ( -0.000 -0.000 13.262) 13.262 4.640 ( -0.000 -0.000 0.165) 0.165 5.136 ( 0.000 0.000 -10.403) 10.403 7.131 ( 0.000 0.000 -0.413) 0.413 7.131 ( 0.000 0.000 -0.413) 0.413 9.135 ( 0.000 0.000 -0.944) 0.944 9.135 ( 0.000 0.000 -0.944) 0.944 9.389 ( 0.000 0.000 -0.133) 0.133 ======================= Grid point 131 (57/84) ======================= q-point: (-0.17 -0.17 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.667 ( 9.982 9.982 -0.695) 14.134 1.830 ( 4.506 4.506 -2.092) 6.708 1.929 ( 5.531 5.531 0.589) 7.844 2.040 ( 1.068 1.068 1.126) 1.884 2.183 ( -3.424 -3.424 -0.556) 4.874 2.225 ( -3.484 -3.484 -0.300) 4.937 2.900 ( -0.595 -0.595 -10.875) 10.908 3.331 ( -1.628 -1.628 6.898) 7.272 3.420 ( -3.280 -3.280 4.824) 6.692 3.585 ( -8.653 -8.653 0.214) 12.239 3.961 ( -1.290 -1.290 -7.143) 7.373 4.107 ( -3.290 -3.290 -9.074) 10.197 4.205 ( -2.894 -2.894 10.254) 11.041 5.132 ( -14.704 -14.704 -0.206) 20.795 5.421 ( 5.850 5.850 -4.408) 9.374 5.568 ( 1.825 1.825 1.941) 3.229 6.667 ( -13.262 -13.262 2.001) 18.862 7.343 ( 13.063 13.063 1.274) 18.518 8.960 ( 15.499 15.499 0.531) 21.925 10.784 ( 9.711 9.711 -1.336) 13.798 11.139 ( 0.420 0.420 -1.137) 1.283 ======================= Grid point 132 (58/84) ======================= q-point: (-0.17 -0.17 0.62) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.916 ( 3.716 3.716 0.179) 5.259 1.944 ( 1.439 1.439 -0.866) 2.212 2.022 ( -1.796 -1.796 -0.099) 2.542 2.045 ( -0.777 -0.777 2.302) 2.551 2.065 ( 0.291 0.291 0.389) 0.566 2.096 ( -2.844 -2.844 -0.959) 4.134 2.978 ( 3.731 3.731 -4.200) 6.744 3.261 ( -2.207 -2.207 -0.431) 3.150 3.261 ( -5.739 -5.739 0.113) 8.117 3.327 ( -1.340 -1.340 4.454) 4.841 3.926 ( -0.444 -0.444 -6.695) 6.725 4.020 ( -0.843 -0.843 -1.579) 1.978 4.082 ( -2.602 -2.602 6.660) 7.609 4.738 ( -5.271 -5.271 -0.061) 7.454 5.562 ( 1.538 1.538 -1.793) 2.819 5.605 ( 0.345 0.345 1.477) 1.555 6.312 ( -4.626 -4.626 0.272) 6.548 7.661 ( 3.827 3.827 0.203) 5.416 9.446 ( 7.683 7.683 0.068) 10.866 11.051 ( 3.696 3.696 -0.433) 5.245 11.105 ( -1.268 -1.268 -0.110) 1.796 ======================= Grid point 138 (59/84) ======================= q-point: ( 0.18 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.688 ( 0.000 6.174 0.000) 6.174 1.596 ( 0.000 17.443 0.000) 17.443 1.726 ( 0.000 13.070 0.000) 13.070 1.976 ( 0.000 3.257 0.000) 3.257 2.281 ( 0.000 12.207 0.000) 12.207 2.323 ( -0.000 -4.291 -0.000) 4.291 2.861 ( 0.000 5.270 0.000) 5.270 3.458 ( 0.000 1.105 0.000) 1.105 3.658 ( -0.000 -3.630 -0.000) 3.630 3.918 ( -0.000 -0.882 -0.000) 0.882 4.035 ( -0.000 -2.762 -0.000) 2.762 4.315 ( 0.000 1.356 0.000) 1.356 4.802 ( 0.000 3.346 0.000) 3.346 5.117 ( 0.000 20.950 0.000) 20.950 5.686 ( 0.000 14.443 0.000) 14.443 5.830 ( 0.000 22.270 0.000) 22.270 6.437 ( -0.000 -16.883 -0.000) 16.883 7.525 ( -0.000 -23.125 -0.000) 23.125 7.723 ( 0.000 6.663 0.000) 6.663 9.335 ( 0.000 2.607 0.000) 2.607 11.762 ( 0.000 16.541 0.000) 16.541 ======================= Grid point 139 (60/84) ======================= q-point: ( 0.18 -0.18 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.950 ( 12.014 5.753 -0.000) 13.320 1.906 ( 0.825 12.678 0.000) 12.705 1.908 ( 0.544 5.495 0.000) 5.522 2.038 ( 1.677 1.561 -0.000) 2.291 2.206 ( -1.138 -5.404 -0.000) 5.522 2.419 ( -3.773 3.683 0.000) 5.273 2.907 ( -0.358 0.319 0.000) 0.480 3.536 ( 4.917 1.538 -0.000) 5.152 3.611 ( -1.707 0.382 0.000) 1.749 3.812 ( -12.569 -2.569 0.000) 12.829 3.905 ( -0.209 -0.479 -0.000) 0.523 4.524 ( 14.836 -0.010 -0.000) 14.836 4.729 ( -12.547 0.325 0.000) 12.551 5.161 ( -20.416 11.312 0.000) 23.341 5.966 ( -10.956 -6.257 0.000) 12.617 6.240 ( -3.933 23.018 0.000) 23.352 6.307 ( 25.136 3.690 -0.000) 25.405 7.010 ( -6.186 -22.755 -0.000) 23.581 7.900 ( 9.908 1.160 -0.000) 9.975 9.584 ( 20.097 1.332 -0.000) 20.141 11.848 ( -8.283 1.822 0.000) 8.481 ======================= Grid point 140 (61/84) ======================= q-point: (-0.82 -0.18 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.263 ( 15.828 -2.941 -0.000) 16.098 1.955 ( 1.783 -3.302 -0.000) 3.752 2.014 ( 0.242 -1.927 -0.000) 1.942 2.083 ( -0.891 -4.418 -0.000) 4.507 2.170 ( 1.484 7.437 0.000) 7.584 2.336 ( -6.240 0.256 0.000) 6.245 2.910 ( 2.141 -0.510 -0.000) 2.201 3.530 ( -11.155 -0.593 0.000) 11.170 3.599 ( -4.145 2.762 0.000) 4.981 3.649 ( 3.814 -0.720 -0.000) 3.882 3.925 ( 1.825 3.026 0.000) 3.534 4.307 ( -22.747 -5.624 0.000) 23.432 4.828 ( 16.102 0.777 -0.000) 16.120 4.925 ( -14.830 0.335 0.000) 14.833 5.644 ( -18.853 6.069 0.000) 19.806 6.315 ( -14.252 -11.122 0.000) 18.079 6.666 ( -4.507 12.132 0.000) 12.942 6.791 ( 22.486 -6.105 -0.000) 23.300 8.201 ( 22.630 -2.414 -0.000) 22.759 10.065 ( 26.513 -0.521 -0.000) 26.518 11.588 ( -9.895 -8.346 0.000) 12.944 ======================= Grid point 142 (62/84) ======================= q-point: (-0.82 -0.18 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.430 ( 13.851 -9.385 -0.000) 16.731 1.882 ( 3.266 -6.829 -0.000) 7.570 1.941 ( 0.119 -3.777 -0.000) 3.779 2.022 ( 0.658 -1.992 -0.000) 2.098 2.254 ( -3.763 1.693 0.000) 4.126 2.291 ( -0.750 3.996 0.000) 4.065 2.960 ( 4.762 -2.780 -0.000) 5.514 3.381 ( -5.701 2.663 0.000) 6.292 3.571 ( -6.484 5.125 0.000) 8.264 3.659 ( 2.013 -1.636 -0.000) 2.594 3.819 ( -13.661 -2.986 0.000) 13.983 4.122 ( 3.450 8.503 0.000) 9.176 4.617 ( -14.155 -0.931 0.000) 14.185 5.209 ( 17.130 6.170 -0.000) 18.208 5.476 ( -19.269 14.741 0.000) 24.261 5.733 ( -11.985 -18.117 -0.000) 21.723 6.835 ( -11.863 17.261 0.000) 20.945 6.967 ( 19.520 -15.826 -0.000) 25.130 8.556 ( 22.617 -10.700 -0.000) 25.020 10.514 ( 21.988 -4.303 -0.000) 22.405 11.228 ( -4.630 -11.188 -0.000) 12.108 ======================= Grid point 153 (63/84) ======================= q-point: (-0.47 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.621 ( -0.000 1.182 5.815) 5.934 1.494 ( -0.000 -15.448 -2.586) 15.663 1.635 ( 0.000 -9.546 -14.452) 17.320 1.871 ( -0.000 -4.771 1.108) 4.898 2.111 ( -0.000 -13.287 -6.573) 14.824 2.315 ( -0.000 -0.892 1.436) 1.690 2.827 ( -0.000 -0.827 5.996) 6.052 3.521 ( 0.000 0.373 -7.041) 7.051 3.540 ( 0.000 -1.826 -4.096) 4.484 3.989 ( -0.000 1.063 3.713) 3.863 4.036 ( -0.000 -6.669 12.207) 13.910 4.301 ( 0.000 1.045 -2.765) 2.956 4.621 ( -0.000 -5.199 -0.132) 5.200 4.713 ( -0.000 -17.386 0.574) 17.396 5.599 ( -0.000 -13.068 -8.155) 15.404 5.656 ( -0.000 -21.664 -6.589) 22.644 6.738 ( 0.000 13.508 -0.169) 13.509 7.481 ( -0.000 -8.050 2.468) 8.420 7.908 ( 0.000 27.318 2.889) 27.470 9.278 ( -0.000 -3.160 -0.160) 3.164 11.015 ( -0.000 -30.792 8.601) 31.971 ======================= Grid point 154 (64/84) ======================= q-point: (-0.47 -0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.774 ( -2.991 11.049 1.513) 11.546 1.220 ( 4.703 -14.728 -6.525) 16.781 1.497 ( 6.942 -11.179 -8.451) 15.639 1.789 ( 0.892 -3.791 2.180) 4.463 1.925 ( 3.465 -8.188 -15.163) 17.578 2.293 ( 2.023 -2.688 1.684) 3.762 2.859 ( -0.954 3.179 -0.623) 3.377 3.491 ( 0.199 2.085 2.566) 3.312 3.574 ( 4.569 -4.219 -3.831) 7.304 3.829 ( -9.604 0.471 4.495) 10.614 3.878 ( 0.324 -9.159 12.230) 15.282 4.282 ( -4.477 -2.419 -2.224) 5.554 4.574 ( 9.981 -4.382 -6.099) 12.491 4.709 ( 14.107 0.731 0.233) 14.128 5.200 ( -4.063 -20.974 -3.915) 21.719 5.432 ( 9.233 -14.069 -6.439) 18.018 6.792 ( -13.640 10.621 0.310) 17.290 7.494 ( 12.937 -7.783 3.018) 15.396 8.327 ( -13.576 26.509 -1.564) 29.824 9.417 ( 17.876 -3.798 0.534) 18.283 10.383 ( 3.677 -32.483 6.862) 33.403 ======================= Grid point 175 (65/84) ======================= q-point: ( 0.23 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.824 ( 0.000 5.407 0.000) 5.407 1.899 ( 0.000 13.726 0.000) 13.726 1.902 ( 0.000 4.892 0.000) 4.892 2.019 ( 0.000 1.002 0.000) 1.002 2.217 ( -0.000 -5.597 -0.000) 5.597 2.459 ( 0.000 5.102 0.000) 5.102 2.910 ( -0.000 -0.164 -0.000) 0.164 3.484 ( 0.000 1.821 0.000) 1.821 3.627 ( 0.000 0.640 0.000) 0.640 3.906 ( -0.000 -0.527 -0.000) 0.527 3.985 ( -0.000 -2.277 -0.000) 2.277 4.330 ( 0.000 0.171 0.000) 0.171 4.842 ( 0.000 0.768 0.000) 0.768 5.495 ( 0.000 15.377 0.000) 15.377 5.898 ( 0.000 7.158 0.000) 7.158 6.112 ( -0.000 -14.163 -0.000) 14.163 6.278 ( 0.000 24.025 0.000) 24.025 7.072 ( -0.000 -23.562 -0.000) 23.562 7.815 ( 0.000 2.350 0.000) 2.350 9.369 ( 0.000 0.860 0.000) 0.860 11.932 ( 0.000 0.952 0.000) 0.952 ======================= Grid point 176 (66/84) ======================= q-point: (-0.77 -0.23 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.977 ( 12.405 -3.290 -0.000) 12.834 1.924 ( 1.272 -3.716 -0.000) 3.927 2.011 ( 0.065 -1.602 -0.000) 1.603 2.097 ( -0.560 -5.709 -0.000) 5.737 2.140 ( 1.420 8.651 0.000) 8.767 2.440 ( -4.205 -1.498 0.000) 4.464 2.876 ( 1.226 -3.258 -0.000) 3.481 3.571 ( 3.641 1.791 -0.000) 4.058 3.656 ( -2.102 3.839 0.000) 4.377 3.774 ( -13.030 -1.277 0.000) 13.092 3.898 ( 0.892 -0.353 -0.000) 0.959 4.520 ( 15.151 -0.266 -0.000) 15.153 4.689 ( -14.607 -4.517 0.000) 15.289 5.225 ( -16.878 -5.159 0.000) 17.649 5.937 ( -9.803 4.149 0.000) 10.645 6.348 ( 21.812 0.341 -0.000) 21.815 6.535 ( -7.791 -17.539 -0.000) 19.191 6.738 ( -2.915 19.727 0.000) 19.941 7.879 ( 9.878 -3.467 -0.000) 10.468 9.588 ( 20.631 -0.929 -0.000) 20.652 11.749 ( -6.138 -11.696 -0.000) 13.209 ======================= Grid point 178 (67/84) ======================= q-point: (-0.77 -0.23 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.133 ( 16.274 -9.955 -0.000) 19.078 1.825 ( 2.594 -9.032 -0.000) 9.398 1.942 ( -0.142 -4.701 -0.000) 4.703 2.005 ( 1.100 -3.958 -0.000) 4.109 2.290 ( 0.724 4.559 0.000) 4.616 2.319 ( -2.871 -2.485 0.000) 3.797 2.869 ( 4.455 -3.405 -0.000) 5.607 3.533 ( -9.977 0.725 0.000) 10.003 3.619 ( 1.848 -2.153 -0.000) 2.837 3.676 ( -4.270 4.404 0.000) 6.134 3.961 ( 2.827 -1.511 -0.000) 3.205 4.212 ( -16.281 -1.906 0.000) 16.392 4.867 ( 18.039 3.497 -0.000) 18.375 4.876 ( -11.925 -4.310 0.000) 12.680 5.847 ( -17.260 13.474 0.000) 21.897 5.956 ( -10.323 -21.050 -0.000) 23.445 6.577 ( 19.032 -15.353 -0.000) 24.452 7.055 ( -10.528 23.042 0.000) 25.333 8.114 ( 21.779 -6.749 -0.000) 22.801 10.028 ( 26.749 -3.265 -0.000) 26.947 11.329 ( -5.312 -17.914 -0.000) 18.685 ======================= Grid point 180 (68/84) ======================= q-point: ( 0.23 0.77 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.199 ( 14.073 -14.073 -0.000) 19.903 1.749 ( 6.618 -6.618 -0.000) 9.360 1.881 ( 2.325 -2.325 -0.000) 3.288 1.980 ( 2.530 -2.530 -0.000) 3.578 2.264 ( 0.551 -0.551 -0.000) 0.779 2.341 ( -1.168 1.168 0.000) 1.652 2.884 ( 4.452 -4.452 -0.000) 6.297 3.444 ( -4.107 4.107 0.000) 5.808 3.618 ( 2.666 -2.666 -0.000) 3.771 3.673 ( -4.628 4.628 0.000) 6.544 3.807 ( -2.085 2.085 0.000) 2.949 4.230 ( -1.611 1.611 0.000) 2.278 4.651 ( -5.438 5.438 0.000) 7.690 5.354 ( 6.396 -6.396 -0.000) 9.045 5.368 ( 4.470 -4.470 -0.000) 6.322 5.805 ( -18.646 18.646 0.000) 26.370 6.599 ( 21.419 -21.419 -0.000) 30.291 7.181 ( -17.999 17.999 0.000) 25.454 8.288 ( 16.492 -16.492 -0.000) 23.323 10.338 ( 15.155 -15.155 -0.000) 21.432 11.019 ( 8.461 -8.461 -0.000) 11.965 ======================= Grid point 191 (69/84) ======================= q-point: (-0.42 -0.24 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.811 ( 0.000 15.621 0.049) 15.621 1.177 ( -0.000 -16.765 -5.238) 17.564 1.420 ( -0.000 -13.204 -6.067) 14.531 1.783 ( -0.000 -4.091 1.510) 4.361 1.893 ( 0.000 -7.451 -18.037) 19.515 2.272 ( -0.000 -2.479 2.113) 3.258 2.874 ( 0.000 6.056 -1.499) 6.239 3.474 ( 0.000 -4.706 -3.916) 6.122 3.530 ( -0.000 1.621 1.416) 2.153 3.868 ( -0.000 -10.527 11.743) 15.771 4.004 ( -0.000 0.488 4.368) 4.395 4.321 ( 0.000 0.311 -5.260) 5.269 4.443 ( -0.000 -10.246 -0.083) 10.247 4.526 ( -0.000 -3.823 3.739) 5.348 5.244 ( -0.000 -20.909 -4.711) 21.433 5.360 ( 0.000 -10.297 -9.584) 14.068 6.959 ( 0.000 9.266 -0.254) 9.269 7.329 ( -0.000 -7.013 3.041) 7.644 8.466 ( 0.000 29.610 -2.827) 29.745 9.218 ( -0.000 -2.882 -0.491) 2.924 10.357 ( -0.000 -36.632 9.157) 37.759 ======================= Grid point 192 (70/84) ======================= q-point: (-0.42 -0.24 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.970 ( 9.803 -9.803 -9.228) 16.653 0.977 ( -3.181 3.181 -10.171) 11.122 1.292 ( 4.900 -4.900 1.201) 7.033 1.733 ( 1.788 -1.788 2.286) 3.409 1.835 ( 2.644 -2.644 -19.159) 19.521 2.263 ( -0.369 0.369 2.250) 2.309 2.965 ( -7.408 7.408 -9.893) 14.410 3.460 ( 5.569 -5.569 -3.366) 8.564 3.588 ( -5.636 5.636 11.044) 13.620 3.711 ( 6.830 -6.830 9.975) 13.885 3.872 ( -5.148 5.148 4.358) 8.485 4.263 ( -0.489 0.489 -1.535) 1.684 4.439 ( 8.072 -8.072 -2.925) 11.785 4.725 ( 9.013 -9.013 -1.304) 12.812 4.839 ( 8.238 -8.238 0.621) 11.667 5.262 ( 2.815 -2.815 -9.417) 10.224 6.977 ( -8.439 8.439 0.113) 11.935 7.337 ( 8.436 -8.436 2.437) 12.176 8.796 ( -20.134 20.134 -6.331) 29.170 9.314 ( 8.144 -8.144 0.423) 11.525 9.826 ( 21.022 -21.022 8.202) 30.840 ======================= Grid point 213 (71/84) ======================= q-point: (-0.73 -0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.844 ( -0.000 -3.730 -0.000) 3.730 1.911 ( -0.000 -3.853 -0.000) 3.853 2.011 ( -0.000 -1.894 -0.000) 1.894 2.103 ( -0.000 -6.187 -0.000) 6.187 2.124 ( 0.000 9.466 0.000) 9.466 2.484 ( -0.000 -2.433 -0.000) 2.433 2.864 ( -0.000 -4.188 -0.000) 4.188 3.531 ( 0.000 2.948 0.000) 2.948 3.676 ( 0.000 3.933 0.000) 3.933 3.890 ( -0.000 -1.396 -0.000) 1.396 3.951 ( -0.000 -1.215 -0.000) 1.215 4.323 ( -0.000 -0.779 -0.000) 0.779 4.830 ( -0.000 -2.136 -0.000) 2.136 5.475 ( -0.000 -16.719 -0.000) 16.719 5.961 ( -0.000 -0.481 -0.000) 0.481 6.122 ( 0.000 14.471 0.000) 14.471 6.608 ( -0.000 -21.520 -0.000) 21.520 6.770 ( 0.000 24.187 0.000) 24.187 7.797 ( -0.000 -4.415 -0.000) 4.415 9.368 ( -0.000 -0.990 -0.000) 0.990 11.810 ( -0.000 -13.026 -0.000) 13.026 ======================= Grid point 215 (72/84) ======================= q-point: (-0.73 -0.27 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.836 ( 13.116 -10.282 -0.000) 16.666 1.783 ( 1.577 -10.163 -0.000) 10.284 1.946 ( -0.271 -4.511 -0.000) 4.520 1.984 ( 0.885 -6.217 -0.000) 6.280 2.271 ( 0.969 4.598 0.000) 4.699 2.363 ( -1.598 -6.289 -0.000) 6.489 2.797 ( 2.752 -4.392 -0.000) 5.183 3.592 ( 0.912 0.081 -0.000) 0.916 3.730 ( -3.480 2.753 0.000) 4.437 3.764 ( -11.211 0.333 0.000) 11.216 3.882 ( 3.682 -1.690 -0.000) 4.051 4.524 ( 16.703 1.123 -0.000) 16.741 4.557 ( -16.888 -8.577 0.000) 18.941 5.051 ( -5.348 -10.664 -0.000) 11.930 5.986 ( 5.615 -3.452 -0.000) 6.591 6.112 ( -5.551 -22.495 -0.000) 23.170 6.387 ( -2.319 6.153 0.000) 6.576 7.226 ( -6.599 27.101 0.000) 27.893 7.770 ( 12.432 -7.376 -0.000) 14.456 9.550 ( 20.425 -2.832 -0.000) 20.620 11.417 ( -3.410 -22.060 -0.000) 22.322 ======================= Grid point 217 (73/84) ======================= q-point: (-0.73 -0.27 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.911 ( 14.955 -11.808 -0.000) 19.054 1.633 ( 5.200 -10.306 -0.000) 11.543 1.852 ( 0.744 -4.298 -0.000) 4.362 1.917 ( 4.064 -5.655 -0.000) 6.964 2.244 ( 1.133 -4.549 -0.000) 4.688 2.340 ( 1.066 0.642 -0.000) 1.245 2.801 ( 3.873 -2.843 -0.000) 4.805 3.556 ( -7.898 1.827 0.000) 8.107 3.573 ( 1.549 -2.508 -0.000) 2.948 3.738 ( -2.180 1.539 0.000) 2.668 3.859 ( -1.129 -6.965 -0.000) 7.056 4.241 ( -2.724 2.743 0.000) 3.866 4.791 ( -7.059 -3.811 0.000) 8.022 4.966 ( 20.588 6.668 -0.000) 21.641 5.541 ( -8.743 -21.735 -0.000) 23.428 6.079 ( 6.980 0.763 -0.000) 7.021 6.273 ( -5.030 -6.001 -0.000) 7.830 7.514 ( -15.907 24.085 0.000) 28.864 7.944 ( 18.377 -10.604 -0.000) 21.217 9.936 ( 24.510 -6.602 -0.000) 25.383 10.926 ( 1.849 -22.607 -0.000) 22.683 ======================= Grid point 230 (74/84) ======================= q-point: (-0.38 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.878 ( -0.000 -12.970 -9.045) 15.812 0.921 ( 0.000 -11.349 -12.781) 17.092 1.310 ( 0.000 8.580 -4.155) 9.533 1.720 ( -0.000 -2.312 1.767) 2.910 1.797 ( 0.000 -5.302 -14.509) 15.447 2.281 ( -0.000 4.176 4.439) 6.095 3.072 ( 0.000 14.195 -12.421) 18.862 3.381 ( 0.000 -4.191 -3.138) 5.236 3.627 ( -0.000 -7.553 11.871) 14.070 3.668 ( -0.000 8.665 7.513) 11.468 4.008 ( -0.000 -0.002 4.282) 4.282 4.297 ( 0.000 -2.168 -2.879) 3.604 4.311 ( -0.000 -3.915 -0.618) 3.963 4.482 ( -0.000 -2.808 4.155) 5.015 4.837 ( -0.000 -20.345 -0.397) 20.349 5.263 ( 0.000 0.926 -9.881) 9.925 7.095 ( 0.000 4.691 -0.361) 4.705 7.210 ( -0.000 -5.457 1.796) 5.745 9.013 ( 0.000 24.247 -8.036) 25.544 9.173 ( -0.000 -1.706 -0.812) 1.889 9.649 ( -0.000 -33.257 9.736) 34.653 ======================= Grid point 252 (75/84) ======================= q-point: (-0.68 -0.32 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.694 ( -0.000 -10.545 -0.000) 10.545 1.768 ( -0.000 -10.491 -0.000) 10.491 1.950 ( -0.000 -4.218 -0.000) 4.218 1.975 ( -0.000 -7.307 -0.000) 7.307 2.261 ( 0.000 4.475 0.000) 4.475 2.378 ( -0.000 -7.847 -0.000) 7.847 2.769 ( -0.000 -4.894 -0.000) 4.894 3.584 ( 0.000 1.988 0.000) 1.988 3.753 ( 0.000 3.175 0.000) 3.175 3.844 ( -0.000 -3.565 -0.000) 3.565 3.938 ( -0.000 -0.168 -0.000) 0.168 4.307 ( -0.000 -0.468 -0.000) 0.468 4.757 ( -0.000 -5.323 -0.000) 5.323 5.085 ( -0.000 -21.133 -0.000) 21.133 5.885 ( -0.000 -7.201 -0.000) 7.201 6.166 ( -0.000 -22.803 -0.000) 22.803 6.445 ( 0.000 16.742 0.000) 16.742 7.292 ( 0.000 28.509 0.000) 28.509 7.653 ( -0.000 -9.754 -0.000) 9.754 9.334 ( -0.000 -2.397 -0.000) 2.397 11.451 ( -0.000 -23.515 -0.000) 23.515 ======================= Grid point 254 (76/84) ======================= q-point: (-0.68 -0.32 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.657 ( 10.221 -4.883 -0.000) 11.327 1.553 ( 2.946 -13.142 -0.000) 13.468 1.835 ( 3.797 -10.134 -0.000) 10.822 1.851 ( -0.428 -5.087 -0.000) 5.105 2.228 ( 0.519 -6.362 -0.000) 6.383 2.310 ( 1.757 -0.682 -0.000) 1.885 2.740 ( 2.276 -0.325 -0.000) 2.299 3.569 ( -1.088 -2.445 -0.000) 2.677 3.750 ( -8.699 0.127 0.000) 8.700 3.768 ( -4.209 -1.191 0.000) 4.374 3.812 ( 4.743 -6.057 -0.000) 7.693 4.397 ( -12.385 -6.896 0.000) 14.176 4.575 ( 19.183 4.259 -0.000) 19.650 4.848 ( 2.894 -10.182 -0.000) 10.586 5.679 ( -5.171 -22.323 -0.000) 22.914 5.793 ( 11.337 -14.459 -0.000) 18.374 6.573 ( -15.161 11.295 0.000) 18.906 7.614 ( 14.458 -8.261 -0.000) 16.652 7.771 ( -9.856 29.132 0.000) 30.755 9.485 ( 19.466 -3.682 -0.000) 19.811 10.916 ( -0.184 -29.271 -0.000) 29.272 ======================= Grid point 256 (77/84) ======================= q-point: ( 0.32 0.68 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.742 ( 4.028 -4.028 -0.000) 5.696 1.441 ( 9.153 -9.153 -0.000) 12.944 1.767 ( 9.809 -9.809 -0.000) 13.872 1.785 ( 2.475 -2.475 -0.000) 3.501 2.174 ( 2.273 -2.273 -0.000) 3.214 2.319 ( 2.631 -2.631 -0.000) 3.721 2.780 ( -0.882 0.882 0.000) 1.248 3.527 ( 1.994 -1.994 -0.000) 2.820 3.615 ( -4.814 4.814 0.000) 6.808 3.734 ( 1.668 -1.668 -0.000) 2.359 3.741 ( 4.915 -4.915 -0.000) 6.951 4.271 ( -0.505 0.505 0.000) 0.714 4.741 ( 1.951 -1.951 -0.000) 2.759 5.084 ( 7.421 -7.421 -0.000) 10.495 5.141 ( 7.225 -7.225 -0.000) 10.217 5.765 ( 18.867 -18.867 -0.000) 26.682 6.493 ( -15.869 15.869 0.000) 22.442 7.714 ( 12.856 -12.856 -0.000) 18.181 7.969 ( -22.366 22.366 0.000) 31.631 9.742 ( 14.335 -14.335 -0.000) 20.272 10.523 ( 16.970 -16.970 -0.000) 23.999 ======================= Grid point 270 (78/84) ======================= q-point: (-0.33 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.738 ( 0.000 0.000 -11.666) 11.666 0.738 ( 0.000 0.000 -11.666) 11.666 1.462 ( 0.000 0.000 -27.873) 27.873 1.697 ( -0.000 -0.000 1.852) 1.852 1.697 ( -0.000 -0.000 1.852) 1.852 2.347 ( -0.000 -0.000 10.377) 10.377 3.337 ( 0.000 0.000 -2.770) 2.770 3.337 ( 0.000 0.000 -2.770) 2.770 3.395 ( -0.000 -0.000 1.429) 1.429 4.008 ( -0.000 -0.000 4.059) 4.059 4.008 ( -0.000 -0.000 4.059) 4.059 4.275 ( 0.000 0.000 -0.699) 0.699 4.275 ( 0.000 0.000 -0.699) 0.699 4.280 ( -0.000 -0.000 10.883) 10.883 4.636 ( -0.000 -0.000 0.165) 0.165 5.317 ( 0.000 0.000 -6.710) 6.710 7.140 ( 0.000 0.000 -0.409) 0.409 7.140 ( 0.000 0.000 -0.409) 0.409 9.156 ( 0.000 0.000 -0.944) 0.944 9.156 ( 0.000 0.000 -0.944) 0.944 9.392 ( 0.000 0.000 -0.117) 0.117 ======================= Grid point 292 (79/84) ======================= q-point: (-0.64 -0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.552 ( 0.000 0.798 0.000) 0.798 1.524 ( -0.000 -14.225 -0.000) 14.225 1.794 ( -0.000 -12.426 -0.000) 12.426 1.857 ( -0.000 -5.060 -0.000) 5.060 2.223 ( -0.000 -6.721 -0.000) 6.721 2.289 ( -0.000 -1.506 -0.000) 1.506 2.718 ( 0.000 0.897 0.000) 0.897 3.592 ( -0.000 -1.508 -0.000) 1.508 3.748 ( -0.000 -6.409 -0.000) 6.409 3.767 ( -0.000 -2.312 -0.000) 2.312 3.941 ( 0.000 0.401 0.000) 0.401 4.323 ( 0.000 2.399 0.000) 2.399 4.628 ( -0.000 -7.827 -0.000) 7.827 4.707 ( -0.000 -17.131 -0.000) 17.131 5.694 ( -0.000 -11.960 -0.000) 11.960 5.730 ( -0.000 -22.340 -0.000) 22.340 6.740 ( 0.000 13.534 0.000) 13.534 7.455 ( -0.000 -9.872 -0.000) 9.872 7.870 ( 0.000 31.228 0.000) 31.228 9.280 ( -0.000 -2.999 -0.000) 2.999 10.919 ( -0.000 -31.161 -0.000) 31.161 ======================= Grid point 294 (80/84) ======================= q-point: (-0.64 -0.36 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.759 ( -4.038 15.040 0.000) 15.572 1.294 ( 5.675 -13.103 -0.000) 14.279 1.572 ( 8.905 -16.588 -0.000) 18.827 1.760 ( 0.122 -4.004 -0.000) 4.006 2.153 ( 0.299 -1.415 -0.000) 1.447 2.255 ( 3.385 -4.593 -0.000) 5.706 2.822 ( -2.561 9.362 0.000) 9.706 3.507 ( -0.209 -3.502 -0.000) 3.508 3.657 ( 4.097 -8.999 -0.000) 9.888 3.693 ( 1.972 -5.196 -0.000) 5.557 3.766 ( -11.062 1.082 0.000) 11.115 4.306 ( -4.442 -2.771 0.000) 5.236 4.655 ( 8.174 -9.888 -0.000) 12.829 4.679 ( 21.610 5.874 -0.000) 22.394 5.243 ( -5.025 -22.923 -0.000) 23.467 5.509 ( 6.425 -12.709 -0.000) 14.241 6.788 ( -13.895 10.630 0.000) 17.494 7.460 ( 12.803 -7.675 -0.000) 14.927 8.342 ( -14.897 29.434 0.000) 32.989 9.411 ( 16.910 -4.060 -0.000) 17.391 10.308 ( 5.878 -32.572 -0.000) 33.098 ======================= Grid point 333 (81/84) ======================= q-point: (-0.59 -0.41 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.812 ( 0.000 23.130 0.000) 23.130 1.237 ( -0.000 -14.928 -0.000) 14.928 1.477 ( -0.000 -19.806 -0.000) 19.806 1.764 ( -0.000 -4.309 -0.000) 4.309 2.151 ( -0.000 -0.910 -0.000) 0.910 2.216 ( -0.000 -5.871 -0.000) 5.871 2.850 ( 0.000 13.929 0.000) 13.929 3.523 ( -0.000 -5.209 -0.000) 5.209 3.602 ( -0.000 -8.385 -0.000) 8.385 3.672 ( -0.000 -6.543 -0.000) 6.543 3.950 ( 0.000 0.481 0.000) 0.481 4.391 ( 0.000 3.913 0.000) 3.913 4.444 ( -0.000 -9.841 -0.000) 9.841 4.468 ( -0.000 -8.202 -0.000) 8.202 5.294 ( -0.000 -23.039 -0.000) 23.039 5.467 ( -0.000 -9.905 -0.000) 9.905 6.962 ( 0.000 9.330 0.000) 9.330 7.294 ( -0.000 -6.637 -0.000) 6.637 8.495 ( 0.000 33.030 0.000) 33.030 9.224 ( -0.000 -2.674 -0.000) 2.674 10.257 ( -0.000 -36.881 -0.000) 36.881 ======================= Grid point 335 (82/84) ======================= q-point: ( 0.41 0.59 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.072 ( 9.060 -9.060 -0.000) 12.812 1.110 ( -17.392 17.392 0.000) 24.596 1.245 ( 15.163 -15.163 -0.000) 21.444 1.705 ( 1.525 -1.525 -0.000) 2.156 2.141 ( 6.750 -6.750 -0.000) 9.545 2.153 ( -0.812 0.812 0.000) 1.148 3.084 ( -15.061 15.061 0.000) 21.299 3.447 ( 2.499 -2.499 -0.000) 3.534 3.503 ( 6.063 -6.063 -0.000) 8.574 3.603 ( 2.774 -2.774 -0.000) 3.923 3.819 ( -5.493 5.493 0.000) 7.768 4.280 ( -0.106 0.106 0.000) 0.150 4.467 ( 9.180 -9.180 -0.000) 12.983 4.734 ( 11.984 -11.984 -0.000) 16.948 4.832 ( 8.055 -8.055 -0.000) 11.392 5.364 ( 2.123 -2.123 -0.000) 3.002 6.976 ( -8.654 8.654 0.000) 12.238 7.311 ( 7.782 -7.782 -0.000) 11.005 8.862 ( -22.290 22.290 0.000) 31.523 9.310 ( 7.523 -7.523 -0.000) 10.639 9.740 ( 22.230 -22.230 -0.000) 31.438 ======================= Grid point 375 (83/84) ======================= q-point: (-0.55 -0.45 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.977 ( -0.000 -10.866 -0.000) 10.866 1.080 ( -0.000 -19.106 -0.000) 19.106 1.302 ( 0.000 24.961 0.000) 24.961 1.698 ( -0.000 -2.422 -0.000) 2.422 2.052 ( -0.000 -11.501 -0.000) 11.501 2.164 ( 0.000 1.471 0.000) 1.471 3.245 ( 0.000 21.393 0.000) 21.393 3.419 ( -0.000 -4.669 -0.000) 4.669 3.445 ( -0.000 -6.972 -0.000) 6.972 3.592 ( 0.000 3.870 0.000) 3.870 3.958 ( 0.000 0.287 0.000) 0.287 4.317 ( -0.000 -3.796 -0.000) 3.796 4.334 ( -0.000 -5.179 -0.000) 5.179 4.429 ( -0.000 -2.686 -0.000) 2.686 4.840 ( -0.000 -22.281 -0.000) 22.281 5.365 ( -0.000 -0.355 -0.000) 0.355 7.099 ( 0.000 4.743 0.000) 4.743 7.192 ( -0.000 -4.127 -0.000) 4.127 9.100 ( 0.000 26.961 0.000) 26.961 9.182 ( -0.000 -1.560 -0.000) 1.560 9.545 ( -0.000 -33.641 -0.000) 33.641 ======================= Grid point 418 (84/84) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.863 ( 0.000 0.000 -0.000) 0.000 0.863 ( 0.000 0.000 -0.000) 0.000 1.674 ( 0.000 0.000 -0.000) 0.000 1.674 ( 0.000 0.000 -0.000) 0.000 1.814 ( 0.000 0.000 -0.000) 0.000 2.182 ( -0.000 -0.000 0.000) 0.000 3.370 ( 0.000 0.000 -0.000) 0.000 3.370 ( 0.000 0.000 -0.000) 0.000 3.378 ( 0.000 0.000 -0.000) 0.000 3.961 ( 0.000 0.000 -0.000) 0.000 3.961 ( 0.000 0.000 -0.000) 0.000 4.157 ( 0.000 0.000 -0.000) 0.000 4.282 ( 0.000 0.000 -0.000) 0.000 4.282 ( 0.000 0.000 -0.000) 0.000 4.634 ( 0.000 0.000 -0.000) 0.000 5.388 ( 0.000 0.000 -0.000) 0.000 7.145 ( 0.000 0.000 -0.000) 0.000 7.145 ( 0.000 0.000 -0.000) 0.000 9.166 ( 0.000 0.000 -0.000) 0.000 9.166 ( 0.000 0.000 -0.000) 0.000 9.393 ( 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 3/15246 10.0 261.073 261.073 117.503 0.000 -0.000 0.000 3/15246 20.0 59.864 59.864 24.535 0.000 -0.000 0.000 3/15246 30.0 27.610 27.610 11.257 0.000 -0.000 0.000 3/15246 40.0 16.217 16.217 6.746 0.000 -0.000 0.000 3/15246 50.0 11.106 11.106 4.674 0.000 -0.000 0.000 3/15246 60.0 8.417 8.417 3.540 0.000 -0.000 0.000 3/15246 70.0 6.818 6.818 2.838 0.000 -0.000 0.000 3/15246 80.0 5.776 5.776 2.366 0.000 -0.000 0.000 3/15246 90.0 5.047 5.047 2.028 0.000 -0.000 0.000 3/15246 100.0 4.508 4.508 1.775 0.000 -0.000 0.000 3/15246 110.0 4.092 4.092 1.579 0.000 -0.000 0.000 3/15246 120.0 3.758 3.758 1.423 0.000 -0.000 0.000 3/15246 130.0 3.483 3.483 1.295 0.000 -0.000 0.000 3/15246 140.0 3.251 3.251 1.189 0.000 -0.000 0.000 3/15246 150.0 3.051 3.051 1.100 0.000 -0.000 0.000 3/15246 160.0 2.876 2.876 1.023 0.000 -0.000 0.000 3/15246 170.0 2.722 2.722 0.957 0.000 -0.000 0.000 3/15246 180.0 2.585 2.585 0.899 0.000 -0.000 0.000 3/15246 190.0 2.461 2.461 0.848 0.000 -0.000 0.000 3/15246 200.0 2.349 2.349 0.802 0.000 -0.000 0.000 3/15246 210.0 2.247 2.247 0.762 0.000 -0.000 0.000 3/15246 220.0 2.153 2.153 0.725 0.000 -0.000 0.000 3/15246 230.0 2.067 2.067 0.692 0.000 -0.000 0.000 3/15246 240.0 1.988 1.988 0.661 0.000 -0.000 0.000 3/15246 250.0 1.914 1.914 0.634 0.000 -0.000 0.000 3/15246 260.0 1.846 1.846 0.608 0.000 -0.000 0.000 3/15246 270.0 1.782 1.782 0.585 0.000 -0.000 0.000 3/15246 280.0 1.723 1.723 0.563 0.000 -0.000 0.000 3/15246 290.0 1.667 1.667 0.543 0.000 -0.000 0.000 3/15246 300.0 1.615 1.615 0.525 0.000 -0.000 0.000 3/15246 310.0 1.566 1.566 0.507 0.000 -0.000 0.000 3/15246 320.0 1.520 1.520 0.491 0.000 -0.000 0.000 3/15246 330.0 1.476 1.476 0.476 0.000 -0.000 0.000 3/15246 340.0 1.435 1.435 0.461 0.000 -0.000 0.000 3/15246 350.0 1.396 1.396 0.448 0.000 -0.000 0.000 3/15246 360.0 1.359 1.359 0.435 0.000 -0.000 0.000 3/15246 370.0 1.324 1.324 0.423 0.000 -0.000 0.000 3/15246 380.0 1.291 1.291 0.412 0.000 -0.000 0.000 3/15246 390.0 1.259 1.259 0.401 0.000 -0.000 0.000 3/15246 400.0 1.229 1.229 0.391 0.000 -0.000 0.000 3/15246 410.0 1.200 1.200 0.381 0.000 -0.000 0.000 3/15246 420.0 1.173 1.173 0.372 0.000 -0.000 0.000 3/15246 430.0 1.146 1.146 0.363 0.000 -0.000 0.000 3/15246 440.0 1.121 1.121 0.355 0.000 -0.000 0.000 3/15246 450.0 1.097 1.097 0.347 0.000 -0.000 0.000 3/15246 460.0 1.074 1.074 0.339 0.000 -0.000 0.000 3/15246 470.0 1.052 1.052 0.332 0.000 -0.000 0.000 3/15246 480.0 1.031 1.031 0.325 0.000 -0.000 0.000 3/15246 490.0 1.010 1.010 0.318 0.000 -0.000 0.000 3/15246 500.0 0.991 0.991 0.312 0.000 -0.000 0.000 3/15246 510.0 0.972 0.972 0.305 0.000 -0.000 0.000 3/15246 520.0 0.953 0.953 0.300 0.000 -0.000 0.000 3/15246 530.0 0.936 0.936 0.294 0.000 -0.000 0.000 3/15246 540.0 0.919 0.919 0.288 0.000 -0.000 0.000 3/15246 550.0 0.903 0.903 0.283 0.000 -0.000 0.000 3/15246 560.0 0.887 0.887 0.278 0.000 -0.000 0.000 3/15246 570.0 0.872 0.872 0.273 0.000 -0.000 0.000 3/15246 580.0 0.857 0.857 0.268 0.000 -0.000 0.000 3/15246 590.0 0.843 0.843 0.264 0.000 -0.000 0.000 3/15246 600.0 0.829 0.829 0.259 0.000 -0.000 0.000 3/15246 610.0 0.816 0.816 0.255 0.000 -0.000 0.000 3/15246 620.0 0.803 0.803 0.251 0.000 -0.000 0.000 3/15246 630.0 0.790 0.790 0.247 0.000 -0.000 0.000 3/15246 640.0 0.778 0.778 0.243 0.000 -0.000 0.000 3/15246 650.0 0.766 0.766 0.239 0.000 -0.000 0.000 3/15246 660.0 0.755 0.755 0.236 0.000 -0.000 0.000 3/15246 670.0 0.744 0.744 0.232 0.000 -0.000 0.000 3/15246 680.0 0.733 0.733 0.229 0.000 -0.000 0.000 3/15246 690.0 0.723 0.723 0.225 0.000 -0.000 0.000 3/15246 700.0 0.713 0.713 0.222 0.000 -0.000 0.000 3/15246 710.0 0.703 0.703 0.219 0.000 -0.000 0.000 3/15246 720.0 0.693 0.693 0.216 0.000 -0.000 0.000 3/15246 730.0 0.684 0.684 0.213 0.000 -0.000 0.000 3/15246 740.0 0.675 0.675 0.210 0.000 -0.000 0.000 3/15246 750.0 0.666 0.666 0.207 0.000 -0.000 0.000 3/15246 760.0 0.657 0.657 0.204 0.000 -0.000 0.000 3/15246 770.0 0.649 0.649 0.202 0.000 -0.000 0.000 3/15246 780.0 0.641 0.641 0.199 0.000 -0.000 0.000 3/15246 790.0 0.633 0.633 0.197 0.000 -0.000 0.000 3/15246 800.0 0.625 0.625 0.194 0.000 -0.000 0.000 3/15246 810.0 0.617 0.617 0.192 0.000 -0.000 0.000 3/15246 820.0 0.610 0.610 0.189 0.000 -0.000 0.000 3/15246 830.0 0.602 0.602 0.187 0.000 -0.000 0.000 3/15246 840.0 0.595 0.595 0.185 0.000 -0.000 0.000 3/15246 850.0 0.588 0.588 0.183 0.000 -0.000 0.000 3/15246 860.0 0.582 0.582 0.181 0.000 -0.000 0.000 3/15246 870.0 0.575 0.575 0.178 0.000 -0.000 0.000 3/15246 880.0 0.569 0.569 0.176 0.000 -0.000 0.000 3/15246 890.0 0.562 0.562 0.174 0.000 -0.000 0.000 3/15246 900.0 0.556 0.556 0.173 0.000 -0.000 0.000 3/15246 910.0 0.550 0.550 0.171 0.000 -0.000 0.000 3/15246 920.0 0.544 0.544 0.169 0.000 -0.000 0.000 3/15246 930.0 0.538 0.538 0.167 0.000 -0.000 0.000 3/15246 940.0 0.533 0.533 0.165 0.000 -0.000 0.000 3/15246 950.0 0.527 0.527 0.163 0.000 -0.000 0.000 3/15246 960.0 0.522 0.522 0.162 0.000 -0.000 0.000 3/15246 970.0 0.516 0.516 0.160 0.000 -0.000 0.000 3/15246 980.0 0.511 0.511 0.158 0.000 -0.000 0.000 3/15246 990.0 0.506 0.506 0.157 0.000 -0.000 0.000 3/15246 1000.0 0.501 0.501 0.155 0.000 -0.000 0.000 3/15246 Thermal conductivity related properties were written into "kappa-m11166.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:51:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|