----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:06:19]------------------------- 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 -2.323702780000001 2.323702780000001 7.157811330000000 b 2.323702780000001 -2.323702780000001 7.157811330000000 c 2.323702780000001 2.323702780000001 -7.157811330000000 Atomic positions (fractional): *1 F 0.84347044104366 0.84347044104366 0.00000000000000 18.998 2 F 0.15652955895634 0.15652955895634 0.00000000000000 18.998 *3 F 0.00000000000000 0.50000000000000 0.50000000000000 18.998 4 F 0.50000000000000 0.00000000000000 0.50000000000000 18.998 *5 Cs 0.64216480992734 0.64216480992734 0.00000000000000 132.905 6 Cs 0.35783519007266 0.35783519007266 0.00000000000000 132.905 *7 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.647405560000001 0.000000000000000 0.000000000000000 b 0.000000000000000 4.647405560000001 0.000000000000000 c 0.000000000000000 0.000000000000000 14.315622660000001 Atomic positions (fractional): *1 F 0.50000000000000 0.50000000000000 0.34347044104366 18.998 > 1 2 F 0.00000000000000 0.00000000000000 0.15652955895634 18.998 > 2 *3 F 0.50000000000000 0.00000000000000 0.00000000000000 18.998 > 3 4 F 0.00000000000000 0.50000000000000 0.00000000000000 18.998 > 4 5 F 0.00000000000000 0.00000000000000 0.84347044104366 18.998 > 1 6 F 0.50000000000000 0.50000000000000 0.65652955895634 18.998 > 2 7 F 0.00000000000000 0.50000000000000 0.50000000000000 18.998 > 3 8 F 0.50000000000000 0.00000000000000 0.50000000000000 18.998 > 4 *9 Cs 0.50000000000000 0.50000000000000 0.14216480992734 132.905 > 5 10 Cs 0.00000000000000 0.00000000000000 0.35783519007266 132.905 > 6 11 Cs 0.00000000000000 0.00000000000000 0.64216480992734 132.905 > 5 12 Cs 0.50000000000000 0.50000000000000 0.85783519007266 132.905 > 6 *13 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 > 7 14 Hg 0.50000000000000 0.50000000000000 0.50000000000000 200.590 > 7 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.942216680000003 0.000000000000000 0.000000000000000 b 0.000000000000000 13.942216680000003 0.000000000000000 c 0.000000000000000 0.000000000000000 14.315622660000001 Atomic positions (fractional): *1 F 0.16666666666667 0.16666666666667 0.34347044104366 18.998 > 1 2 F 0.50000000000000 0.16666666666667 0.34347044104366 18.998 > 1 3 F 0.83333333333333 0.16666666666667 0.34347044104366 18.998 > 1 4 F 0.16666666666667 0.50000000000000 0.34347044104366 18.998 > 1 5 F 0.50000000000000 0.50000000000000 0.34347044104366 18.998 > 1 6 F 0.83333333333333 0.50000000000000 0.34347044104366 18.998 > 1 7 F 0.16666666666667 0.83333333333333 0.34347044104366 18.998 > 1 8 F 0.50000000000000 0.83333333333333 0.34347044104366 18.998 > 1 9 F 0.83333333333333 0.83333333333333 0.34347044104366 18.998 > 1 10 F 0.00000000000000 0.00000000000000 0.15652955895634 18.998 > 2 11 F 0.33333333333333 0.00000000000000 0.15652955895634 18.998 > 2 12 F 0.66666666666667 0.00000000000000 0.15652955895634 18.998 > 2 13 F 0.00000000000000 0.33333333333333 0.15652955895634 18.998 > 2 14 F 0.33333333333333 0.33333333333333 0.15652955895634 18.998 > 2 15 F 0.66666666666667 0.33333333333333 0.15652955895634 18.998 > 2 16 F 0.00000000000000 0.66666666666667 0.15652955895634 18.998 > 2 17 F 0.33333333333333 0.66666666666667 0.15652955895634 18.998 > 2 18 F 0.66666666666667 0.66666666666667 0.15652955895634 18.998 > 2 *19 F 0.16666666666667 0.00000000000000 0.00000000000000 18.998 > 3 20 F 0.50000000000000 0.00000000000000 0.00000000000000 18.998 > 3 21 F 0.83333333333333 0.00000000000000 0.00000000000000 18.998 > 3 22 F 0.16666666666667 0.33333333333333 0.00000000000000 18.998 > 3 23 F 0.50000000000000 0.33333333333333 0.00000000000000 18.998 > 3 24 F 0.83333333333333 0.33333333333333 0.00000000000000 18.998 > 3 25 F 0.16666666666667 0.66666666666667 0.00000000000000 18.998 > 3 26 F 0.50000000000000 0.66666666666667 0.00000000000000 18.998 > 3 27 F 0.83333333333333 0.66666666666667 0.00000000000000 18.998 > 3 28 F 0.00000000000000 0.16666666666667 0.00000000000000 18.998 > 4 29 F 0.33333333333333 0.16666666666667 0.00000000000000 18.998 > 4 30 F 0.66666666666667 0.16666666666667 0.00000000000000 18.998 > 4 31 F 0.00000000000000 0.50000000000000 0.00000000000000 18.998 > 4 32 F 0.33333333333333 0.50000000000000 0.00000000000000 18.998 > 4 33 F 0.66666666666667 0.50000000000000 0.00000000000000 18.998 > 4 34 F 0.00000000000000 0.83333333333333 0.00000000000000 18.998 > 4 35 F 0.33333333333333 0.83333333333333 0.00000000000000 18.998 > 4 36 F 0.66666666666667 0.83333333333333 0.00000000000000 18.998 > 4 37 F 0.00000000000000 0.00000000000000 0.84347044104366 18.998 > 1 38 F 0.33333333333333 0.00000000000000 0.84347044104366 18.998 > 1 39 F 0.66666666666667 0.00000000000000 0.84347044104366 18.998 > 1 40 F 0.00000000000000 0.33333333333333 0.84347044104366 18.998 > 1 41 F 0.33333333333333 0.33333333333333 0.84347044104366 18.998 > 1 42 F 0.66666666666667 0.33333333333333 0.84347044104366 18.998 > 1 43 F 0.00000000000000 0.66666666666667 0.84347044104366 18.998 > 1 44 F 0.33333333333333 0.66666666666667 0.84347044104366 18.998 > 1 45 F 0.66666666666667 0.66666666666667 0.84347044104366 18.998 > 1 46 F 0.16666666666667 0.16666666666667 0.65652955895634 18.998 > 2 47 F 0.50000000000000 0.16666666666667 0.65652955895634 18.998 > 2 48 F 0.83333333333333 0.16666666666667 0.65652955895634 18.998 > 2 49 F 0.16666666666667 0.50000000000000 0.65652955895634 18.998 > 2 50 F 0.50000000000000 0.50000000000000 0.65652955895634 18.998 > 2 51 F 0.83333333333333 0.50000000000000 0.65652955895634 18.998 > 2 52 F 0.16666666666667 0.83333333333333 0.65652955895634 18.998 > 2 53 F 0.50000000000000 0.83333333333333 0.65652955895634 18.998 > 2 54 F 0.83333333333333 0.83333333333333 0.65652955895634 18.998 > 2 55 F 0.00000000000000 0.16666666666667 0.50000000000000 18.998 > 3 56 F 0.33333333333333 0.16666666666667 0.50000000000000 18.998 > 3 57 F 0.66666666666667 0.16666666666667 0.50000000000000 18.998 > 3 58 F 0.00000000000000 0.50000000000000 0.50000000000000 18.998 > 3 59 F 0.33333333333333 0.50000000000000 0.50000000000000 18.998 > 3 60 F 0.66666666666667 0.50000000000000 0.50000000000000 18.998 > 3 61 F 0.00000000000000 0.83333333333333 0.50000000000000 18.998 > 3 62 F 0.33333333333333 0.83333333333333 0.50000000000000 18.998 > 3 63 F 0.66666666666667 0.83333333333333 0.50000000000000 18.998 > 3 64 F 0.16666666666667 0.00000000000000 0.50000000000000 18.998 > 4 65 F 0.50000000000000 0.00000000000000 0.50000000000000 18.998 > 4 66 F 0.83333333333333 0.00000000000000 0.50000000000000 18.998 > 4 67 F 0.16666666666667 0.33333333333333 0.50000000000000 18.998 > 4 68 F 0.50000000000000 0.33333333333333 0.50000000000000 18.998 > 4 69 F 0.83333333333333 0.33333333333333 0.50000000000000 18.998 > 4 70 F 0.16666666666667 0.66666666666667 0.50000000000000 18.998 > 4 71 F 0.50000000000000 0.66666666666667 0.50000000000000 18.998 > 4 72 F 0.83333333333333 0.66666666666667 0.50000000000000 18.998 > 4 *73 Cs 0.16666666666667 0.16666666666667 0.14216480992734 132.905 > 5 74 Cs 0.50000000000000 0.16666666666667 0.14216480992734 132.905 > 5 75 Cs 0.83333333333333 0.16666666666667 0.14216480992734 132.905 > 5 76 Cs 0.16666666666667 0.50000000000000 0.14216480992734 132.905 > 5 77 Cs 0.50000000000000 0.50000000000000 0.14216480992734 132.905 > 5 78 Cs 0.83333333333333 0.50000000000000 0.14216480992734 132.905 > 5 79 Cs 0.16666666666667 0.83333333333333 0.14216480992734 132.905 > 5 80 Cs 0.50000000000000 0.83333333333333 0.14216480992734 132.905 > 5 81 Cs 0.83333333333333 0.83333333333333 0.14216480992734 132.905 > 5 82 Cs 0.00000000000000 0.00000000000000 0.35783519007266 132.905 > 6 83 Cs 0.33333333333333 0.00000000000000 0.35783519007266 132.905 > 6 84 Cs 0.66666666666667 0.00000000000000 0.35783519007266 132.905 > 6 85 Cs 0.00000000000000 0.33333333333333 0.35783519007266 132.905 > 6 86 Cs 0.33333333333333 0.33333333333333 0.35783519007266 132.905 > 6 87 Cs 0.66666666666667 0.33333333333333 0.35783519007266 132.905 > 6 88 Cs 0.00000000000000 0.66666666666667 0.35783519007266 132.905 > 6 89 Cs 0.33333333333333 0.66666666666667 0.35783519007266 132.905 > 6 90 Cs 0.66666666666667 0.66666666666667 0.35783519007266 132.905 > 6 91 Cs 0.00000000000000 0.00000000000000 0.64216480992734 132.905 > 5 92 Cs 0.33333333333333 0.00000000000000 0.64216480992734 132.905 > 5 93 Cs 0.66666666666667 0.00000000000000 0.64216480992734 132.905 > 5 94 Cs 0.00000000000000 0.33333333333333 0.64216480992734 132.905 > 5 95 Cs 0.33333333333333 0.33333333333333 0.64216480992734 132.905 > 5 96 Cs 0.66666666666667 0.33333333333333 0.64216480992734 132.905 > 5 97 Cs 0.00000000000000 0.66666666666667 0.64216480992734 132.905 > 5 98 Cs 0.33333333333333 0.66666666666667 0.64216480992734 132.905 > 5 99 Cs 0.66666666666667 0.66666666666667 0.64216480992734 132.905 > 5 100 Cs 0.16666666666667 0.16666666666667 0.85783519007266 132.905 > 6 101 Cs 0.50000000000000 0.16666666666667 0.85783519007266 132.905 > 6 102 Cs 0.83333333333333 0.16666666666667 0.85783519007266 132.905 > 6 103 Cs 0.16666666666667 0.50000000000000 0.85783519007266 132.905 > 6 104 Cs 0.50000000000000 0.50000000000000 0.85783519007266 132.905 > 6 105 Cs 0.83333333333333 0.50000000000000 0.85783519007266 132.905 > 6 106 Cs 0.16666666666667 0.83333333333333 0.85783519007266 132.905 > 6 107 Cs 0.50000000000000 0.83333333333333 0.85783519007266 132.905 > 6 108 Cs 0.83333333333333 0.83333333333333 0.85783519007266 132.905 > 6 *109 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 > 7 110 Hg 0.33333333333333 0.00000000000000 0.00000000000000 200.590 > 7 111 Hg 0.66666666666667 0.00000000000000 0.00000000000000 200.590 > 7 112 Hg 0.00000000000000 0.33333333333333 0.00000000000000 200.590 > 7 113 Hg 0.33333333333333 0.33333333333333 0.00000000000000 200.590 > 7 114 Hg 0.66666666666667 0.33333333333333 0.00000000000000 200.590 > 7 115 Hg 0.00000000000000 0.66666666666667 0.00000000000000 200.590 > 7 116 Hg 0.33333333333333 0.66666666666667 0.00000000000000 200.590 > 7 117 Hg 0.66666666666667 0.66666666666667 0.00000000000000 200.590 > 7 118 Hg 0.16666666666667 0.16666666666667 0.50000000000000 200.590 > 7 119 Hg 0.50000000000000 0.16666666666667 0.50000000000000 200.590 > 7 120 Hg 0.83333333333333 0.16666666666667 0.50000000000000 200.590 > 7 121 Hg 0.16666666666667 0.50000000000000 0.50000000000000 200.590 > 7 122 Hg 0.50000000000000 0.50000000000000 0.50000000000000 200.590 > 7 123 Hg 0.83333333333333 0.50000000000000 0.50000000000000 200.590 > 7 124 Hg 0.16666666666667 0.83333333333333 0.50000000000000 200.590 > 7 125 Hg 0.50000000000000 0.83333333333333 0.50000000000000 200.590 > 7 126 Hg 0.83333333333333 0.83333333333333 0.50000000000000 200.590 > 7 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.8211980 0.0000000 0.0000000 0.0000000 2.8211980 0.0000000 0.0000000 0.0000000 2.6887095 -------------------------- Born effective charges -------------------------- 1 F -1.0104953 0.0000000 0.0000000 0.0000000 -1.0104953 0.0000000 0.0000000 0.0000000 -1.6741794 2 F -1.0104953 0.0000000 0.0000000 0.0000000 -1.0104953 0.0000000 0.0000000 0.0000000 -1.6741794 3 F -2.0228111 0.0000000 0.0000000 0.0000000 -1.0972125 0.0000000 0.0000000 0.0000000 -0.8807958 4 F -1.0972125 0.0000000 0.0000000 0.0000000 -2.0228111 0.0000000 0.0000000 0.0000000 -0.8807958 5 Cs 1.2801803 0.0000000 0.0000000 0.0000000 1.2801803 0.0000000 0.0000000 0.0000000 1.4472747 6 Cs 1.2801803 0.0000000 0.0000000 0.0000000 1.2801803 0.0000000 0.0000000 0.0000000 1.4472747 7 Hg 2.5806535 0.0000000 0.0000000 0.0000000 2.5806535 0.0000000 0.0000000 0.0000000 2.2154011 ---------------------------------------------------------------------------- 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: 358 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 92 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 80 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 34 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- 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 |-- (34, 34), data: True |-- (80, 80), data: True |-- (92, 88), data: True |-- (144, 139), data: True ----- Solver_atoms: 1 -- 126 / 126 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 80 / 80 - Time: 0.253 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.259 --------------------------------- 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: 358 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 92 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 80 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 34 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- 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 |-- (34, 34), 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 2026-01-07 23:06:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:06:24]------------------------- 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 -2.323702780000001 2.323702780000001 7.157811330000000 b 2.323702780000001 -2.323702780000001 7.157811330000000 c 2.323702780000001 2.323702780000001 -7.157811330000000 Atomic positions (fractional): 1 F 0.84347044104366 0.84347044104366 0.00000000000000 18.998 2 F 0.15652955895634 0.15652955895634 0.00000000000000 18.998 3 F 0.00000000000000 0.50000000000000 0.50000000000000 18.998 4 F 0.50000000000000 0.00000000000000 0.50000000000000 18.998 5 Cs 0.64216480992734 0.64216480992734 0.00000000000000 132.905 6 Cs 0.35783519007266 0.35783519007266 0.00000000000000 132.905 7 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.942216680000003 0.000000000000000 0.000000000000000 b 0.000000000000000 13.942216680000003 0.000000000000000 c 0.000000000000000 0.000000000000000 14.315622660000001 Atomic positions (fractional): 1 F 0.16666666666667 0.16666666666667 0.34347044104366 18.998 > 1 2 F 0.50000000000000 0.16666666666667 0.34347044104366 18.998 > 1 3 F 0.83333333333333 0.16666666666667 0.34347044104366 18.998 > 1 4 F 0.16666666666667 0.50000000000000 0.34347044104366 18.998 > 1 5 F 0.50000000000000 0.50000000000000 0.34347044104366 18.998 > 1 6 F 0.83333333333333 0.50000000000000 0.34347044104366 18.998 > 1 7 F 0.16666666666667 0.83333333333333 0.34347044104366 18.998 > 1 8 F 0.50000000000000 0.83333333333333 0.34347044104366 18.998 > 1 9 F 0.83333333333333 0.83333333333333 0.34347044104366 18.998 > 1 10 F 0.00000000000000 0.00000000000000 0.15652955895634 18.998 > 10 11 F 0.33333333333333 0.00000000000000 0.15652955895634 18.998 > 10 12 F 0.66666666666667 0.00000000000000 0.15652955895634 18.998 > 10 13 F 0.00000000000000 0.33333333333333 0.15652955895634 18.998 > 10 14 F 0.33333333333333 0.33333333333333 0.15652955895634 18.998 > 10 15 F 0.66666666666667 0.33333333333333 0.15652955895634 18.998 > 10 16 F 0.00000000000000 0.66666666666667 0.15652955895634 18.998 > 10 17 F 0.33333333333333 0.66666666666667 0.15652955895634 18.998 > 10 18 F 0.66666666666667 0.66666666666667 0.15652955895634 18.998 > 10 19 F 0.16666666666667 0.00000000000000 0.00000000000000 18.998 > 19 20 F 0.50000000000000 0.00000000000000 0.00000000000000 18.998 > 19 21 F 0.83333333333333 0.00000000000000 0.00000000000000 18.998 > 19 22 F 0.16666666666667 0.33333333333333 0.00000000000000 18.998 > 19 23 F 0.50000000000000 0.33333333333333 0.00000000000000 18.998 > 19 24 F 0.83333333333333 0.33333333333333 0.00000000000000 18.998 > 19 25 F 0.16666666666667 0.66666666666667 0.00000000000000 18.998 > 19 26 F 0.50000000000000 0.66666666666667 0.00000000000000 18.998 > 19 27 F 0.83333333333333 0.66666666666667 0.00000000000000 18.998 > 19 28 F 0.00000000000000 0.16666666666667 0.00000000000000 18.998 > 28 29 F 0.33333333333333 0.16666666666667 0.00000000000000 18.998 > 28 30 F 0.66666666666667 0.16666666666667 0.00000000000000 18.998 > 28 31 F 0.00000000000000 0.50000000000000 0.00000000000000 18.998 > 28 32 F 0.33333333333333 0.50000000000000 0.00000000000000 18.998 > 28 33 F 0.66666666666667 0.50000000000000 0.00000000000000 18.998 > 28 34 F 0.00000000000000 0.83333333333333 0.00000000000000 18.998 > 28 35 F 0.33333333333333 0.83333333333333 0.00000000000000 18.998 > 28 36 F 0.66666666666667 0.83333333333333 0.00000000000000 18.998 > 28 37 F 0.00000000000000 0.00000000000000 0.84347044104366 18.998 > 1 38 F 0.33333333333333 0.00000000000000 0.84347044104366 18.998 > 1 39 F 0.66666666666667 0.00000000000000 0.84347044104366 18.998 > 1 40 F 0.00000000000000 0.33333333333333 0.84347044104366 18.998 > 1 41 F 0.33333333333333 0.33333333333333 0.84347044104366 18.998 > 1 42 F 0.66666666666667 0.33333333333333 0.84347044104366 18.998 > 1 43 F 0.00000000000000 0.66666666666667 0.84347044104366 18.998 > 1 44 F 0.33333333333333 0.66666666666667 0.84347044104366 18.998 > 1 45 F 0.66666666666667 0.66666666666667 0.84347044104366 18.998 > 1 46 F 0.16666666666667 0.16666666666667 0.65652955895634 18.998 > 10 47 F 0.50000000000000 0.16666666666667 0.65652955895634 18.998 > 10 48 F 0.83333333333333 0.16666666666667 0.65652955895634 18.998 > 10 49 F 0.16666666666667 0.50000000000000 0.65652955895634 18.998 > 10 50 F 0.50000000000000 0.50000000000000 0.65652955895634 18.998 > 10 51 F 0.83333333333333 0.50000000000000 0.65652955895634 18.998 > 10 52 F 0.16666666666667 0.83333333333333 0.65652955895634 18.998 > 10 53 F 0.50000000000000 0.83333333333333 0.65652955895634 18.998 > 10 54 F 0.83333333333333 0.83333333333333 0.65652955895634 18.998 > 10 55 F 0.00000000000000 0.16666666666667 0.50000000000000 18.998 > 19 56 F 0.33333333333333 0.16666666666667 0.50000000000000 18.998 > 19 57 F 0.66666666666667 0.16666666666667 0.50000000000000 18.998 > 19 58 F 0.00000000000000 0.50000000000000 0.50000000000000 18.998 > 19 59 F 0.33333333333333 0.50000000000000 0.50000000000000 18.998 > 19 60 F 0.66666666666667 0.50000000000000 0.50000000000000 18.998 > 19 61 F 0.00000000000000 0.83333333333333 0.50000000000000 18.998 > 19 62 F 0.33333333333333 0.83333333333333 0.50000000000000 18.998 > 19 63 F 0.66666666666667 0.83333333333333 0.50000000000000 18.998 > 19 64 F 0.16666666666667 0.00000000000000 0.50000000000000 18.998 > 28 65 F 0.50000000000000 0.00000000000000 0.50000000000000 18.998 > 28 66 F 0.83333333333333 0.00000000000000 0.50000000000000 18.998 > 28 67 F 0.16666666666667 0.33333333333333 0.50000000000000 18.998 > 28 68 F 0.50000000000000 0.33333333333333 0.50000000000000 18.998 > 28 69 F 0.83333333333333 0.33333333333333 0.50000000000000 18.998 > 28 70 F 0.16666666666667 0.66666666666667 0.50000000000000 18.998 > 28 71 F 0.50000000000000 0.66666666666667 0.50000000000000 18.998 > 28 72 F 0.83333333333333 0.66666666666667 0.50000000000000 18.998 > 28 73 Cs 0.16666666666667 0.16666666666667 0.14216480992734 132.905 > 73 74 Cs 0.50000000000000 0.16666666666667 0.14216480992734 132.905 > 73 75 Cs 0.83333333333333 0.16666666666667 0.14216480992734 132.905 > 73 76 Cs 0.16666666666667 0.50000000000000 0.14216480992734 132.905 > 73 77 Cs 0.50000000000000 0.50000000000000 0.14216480992734 132.905 > 73 78 Cs 0.83333333333333 0.50000000000000 0.14216480992734 132.905 > 73 79 Cs 0.16666666666667 0.83333333333333 0.14216480992734 132.905 > 73 80 Cs 0.50000000000000 0.83333333333333 0.14216480992734 132.905 > 73 81 Cs 0.83333333333333 0.83333333333333 0.14216480992734 132.905 > 73 82 Cs 0.00000000000000 0.00000000000000 0.35783519007266 132.905 > 82 83 Cs 0.33333333333333 0.00000000000000 0.35783519007266 132.905 > 82 84 Cs 0.66666666666667 0.00000000000000 0.35783519007266 132.905 > 82 85 Cs 0.00000000000000 0.33333333333333 0.35783519007266 132.905 > 82 86 Cs 0.33333333333333 0.33333333333333 0.35783519007266 132.905 > 82 87 Cs 0.66666666666667 0.33333333333333 0.35783519007266 132.905 > 82 88 Cs 0.00000000000000 0.66666666666667 0.35783519007266 132.905 > 82 89 Cs 0.33333333333333 0.66666666666667 0.35783519007266 132.905 > 82 90 Cs 0.66666666666667 0.66666666666667 0.35783519007266 132.905 > 82 91 Cs 0.00000000000000 0.00000000000000 0.64216480992734 132.905 > 73 92 Cs 0.33333333333333 0.00000000000000 0.64216480992734 132.905 > 73 93 Cs 0.66666666666667 0.00000000000000 0.64216480992734 132.905 > 73 94 Cs 0.00000000000000 0.33333333333333 0.64216480992734 132.905 > 73 95 Cs 0.33333333333333 0.33333333333333 0.64216480992734 132.905 > 73 96 Cs 0.66666666666667 0.33333333333333 0.64216480992734 132.905 > 73 97 Cs 0.00000000000000 0.66666666666667 0.64216480992734 132.905 > 73 98 Cs 0.33333333333333 0.66666666666667 0.64216480992734 132.905 > 73 99 Cs 0.66666666666667 0.66666666666667 0.64216480992734 132.905 > 73 100 Cs 0.16666666666667 0.16666666666667 0.85783519007266 132.905 > 82 101 Cs 0.50000000000000 0.16666666666667 0.85783519007266 132.905 > 82 102 Cs 0.83333333333333 0.16666666666667 0.85783519007266 132.905 > 82 103 Cs 0.16666666666667 0.50000000000000 0.85783519007266 132.905 > 82 104 Cs 0.50000000000000 0.50000000000000 0.85783519007266 132.905 > 82 105 Cs 0.83333333333333 0.50000000000000 0.85783519007266 132.905 > 82 106 Cs 0.16666666666667 0.83333333333333 0.85783519007266 132.905 > 82 107 Cs 0.50000000000000 0.83333333333333 0.85783519007266 132.905 > 82 108 Cs 0.83333333333333 0.83333333333333 0.85783519007266 132.905 > 82 109 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 > 109 110 Hg 0.33333333333333 0.00000000000000 0.00000000000000 200.590 > 109 111 Hg 0.66666666666667 0.00000000000000 0.00000000000000 200.590 > 109 112 Hg 0.00000000000000 0.33333333333333 0.00000000000000 200.590 > 109 113 Hg 0.33333333333333 0.33333333333333 0.00000000000000 200.590 > 109 114 Hg 0.66666666666667 0.33333333333333 0.00000000000000 200.590 > 109 115 Hg 0.00000000000000 0.66666666666667 0.00000000000000 200.590 > 109 116 Hg 0.33333333333333 0.66666666666667 0.00000000000000 200.590 > 109 117 Hg 0.66666666666667 0.66666666666667 0.00000000000000 200.590 > 109 118 Hg 0.16666666666667 0.16666666666667 0.50000000000000 200.590 > 109 119 Hg 0.50000000000000 0.16666666666667 0.50000000000000 200.590 > 109 120 Hg 0.83333333333333 0.16666666666667 0.50000000000000 200.590 > 109 121 Hg 0.16666666666667 0.50000000000000 0.50000000000000 200.590 > 109 122 Hg 0.50000000000000 0.50000000000000 0.50000000000000 200.590 > 109 123 Hg 0.83333333333333 0.50000000000000 0.50000000000000 200.590 > 109 124 Hg 0.16666666666667 0.83333333333333 0.50000000000000 200.590 > 109 125 Hg 0.50000000000000 0.83333333333333 0.50000000000000 200.590 > 109 126 Hg 0.83333333333333 0.83333333333333 0.50000000000000 200.590 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.8211980 0.0000000 0.0000000 0.0000000 2.8211980 0.0000000 0.0000000 0.0000000 2.6887095 -------------------------- Born effective charges -------------------------- 1 F -1.0104953 0.0000000 0.0000000 0.0000000 -1.0104953 0.0000000 0.0000000 0.0000000 -1.6741794 2 F -1.0104953 0.0000000 0.0000000 0.0000000 -1.0104953 0.0000000 0.0000000 0.0000000 -1.6741794 3 F -2.0228111 0.0000000 0.0000000 0.0000000 -1.0972125 0.0000000 0.0000000 0.0000000 -0.8807958 4 F -1.0972125 0.0000000 0.0000000 0.0000000 -2.0228111 0.0000000 0.0000000 0.0000000 -0.8807958 5 Cs 1.2801803 0.0000000 0.0000000 0.0000000 1.2801803 0.0000000 0.0000000 0.0000000 1.4472747 6 Cs 1.2801803 0.0000000 0.0000000 0.0000000 1.2801803 0.0000000 0.0000000 0.0000000 1.4472747 7 Hg 2.5806535 0.0000000 0.0000000 0.0000000 2.5806535 0.0000000 0.0000000 0.0000000 2.2154011 ---------------------------------------------------------------------------- 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[ 19, 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 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:06:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:06:31]------------------------- 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 -2.323702780000001 2.323702780000001 7.157811330000000 b 2.323702780000001 -2.323702780000001 7.157811330000000 c 2.323702780000001 2.323702780000001 -7.157811330000000 Atomic positions (fractional): 1 F 0.84347044104366 0.84347044104366 0.00000000000000 18.998 2 F 0.15652955895634 0.15652955895634 0.00000000000000 18.998 3 F 0.00000000000000 0.50000000000000 0.50000000000000 18.998 4 F 0.50000000000000 0.00000000000000 0.50000000000000 18.998 5 Cs 0.64216480992734 0.64216480992734 0.00000000000000 132.905 6 Cs 0.35783519007266 0.35783519007266 0.00000000000000 132.905 7 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.942216680000003 0.000000000000000 0.000000000000000 b 0.000000000000000 13.942216680000003 0.000000000000000 c 0.000000000000000 0.000000000000000 14.315622660000001 Atomic positions (fractional): 1 F 0.16666666666667 0.16666666666667 0.34347044104366 18.998 > 1 2 F 0.50000000000000 0.16666666666667 0.34347044104366 18.998 > 1 3 F 0.83333333333333 0.16666666666667 0.34347044104366 18.998 > 1 4 F 0.16666666666667 0.50000000000000 0.34347044104366 18.998 > 1 5 F 0.50000000000000 0.50000000000000 0.34347044104366 18.998 > 1 6 F 0.83333333333333 0.50000000000000 0.34347044104366 18.998 > 1 7 F 0.16666666666667 0.83333333333333 0.34347044104366 18.998 > 1 8 F 0.50000000000000 0.83333333333333 0.34347044104366 18.998 > 1 9 F 0.83333333333333 0.83333333333333 0.34347044104366 18.998 > 1 10 F 0.00000000000000 0.00000000000000 0.15652955895634 18.998 > 10 11 F 0.33333333333333 0.00000000000000 0.15652955895634 18.998 > 10 12 F 0.66666666666667 0.00000000000000 0.15652955895634 18.998 > 10 13 F 0.00000000000000 0.33333333333333 0.15652955895634 18.998 > 10 14 F 0.33333333333333 0.33333333333333 0.15652955895634 18.998 > 10 15 F 0.66666666666667 0.33333333333333 0.15652955895634 18.998 > 10 16 F 0.00000000000000 0.66666666666667 0.15652955895634 18.998 > 10 17 F 0.33333333333333 0.66666666666667 0.15652955895634 18.998 > 10 18 F 0.66666666666667 0.66666666666667 0.15652955895634 18.998 > 10 19 F 0.16666666666667 0.00000000000000 0.00000000000000 18.998 > 19 20 F 0.50000000000000 0.00000000000000 0.00000000000000 18.998 > 19 21 F 0.83333333333333 0.00000000000000 0.00000000000000 18.998 > 19 22 F 0.16666666666667 0.33333333333333 0.00000000000000 18.998 > 19 23 F 0.50000000000000 0.33333333333333 0.00000000000000 18.998 > 19 24 F 0.83333333333333 0.33333333333333 0.00000000000000 18.998 > 19 25 F 0.16666666666667 0.66666666666667 0.00000000000000 18.998 > 19 26 F 0.50000000000000 0.66666666666667 0.00000000000000 18.998 > 19 27 F 0.83333333333333 0.66666666666667 0.00000000000000 18.998 > 19 28 F 0.00000000000000 0.16666666666667 0.00000000000000 18.998 > 28 29 F 0.33333333333333 0.16666666666667 0.00000000000000 18.998 > 28 30 F 0.66666666666667 0.16666666666667 0.00000000000000 18.998 > 28 31 F 0.00000000000000 0.50000000000000 0.00000000000000 18.998 > 28 32 F 0.33333333333333 0.50000000000000 0.00000000000000 18.998 > 28 33 F 0.66666666666667 0.50000000000000 0.00000000000000 18.998 > 28 34 F 0.00000000000000 0.83333333333333 0.00000000000000 18.998 > 28 35 F 0.33333333333333 0.83333333333333 0.00000000000000 18.998 > 28 36 F 0.66666666666667 0.83333333333333 0.00000000000000 18.998 > 28 37 F 0.00000000000000 0.00000000000000 0.84347044104366 18.998 > 1 38 F 0.33333333333333 0.00000000000000 0.84347044104366 18.998 > 1 39 F 0.66666666666667 0.00000000000000 0.84347044104366 18.998 > 1 40 F 0.00000000000000 0.33333333333333 0.84347044104366 18.998 > 1 41 F 0.33333333333333 0.33333333333333 0.84347044104366 18.998 > 1 42 F 0.66666666666667 0.33333333333333 0.84347044104366 18.998 > 1 43 F 0.00000000000000 0.66666666666667 0.84347044104366 18.998 > 1 44 F 0.33333333333333 0.66666666666667 0.84347044104366 18.998 > 1 45 F 0.66666666666667 0.66666666666667 0.84347044104366 18.998 > 1 46 F 0.16666666666667 0.16666666666667 0.65652955895634 18.998 > 10 47 F 0.50000000000000 0.16666666666667 0.65652955895634 18.998 > 10 48 F 0.83333333333333 0.16666666666667 0.65652955895634 18.998 > 10 49 F 0.16666666666667 0.50000000000000 0.65652955895634 18.998 > 10 50 F 0.50000000000000 0.50000000000000 0.65652955895634 18.998 > 10 51 F 0.83333333333333 0.50000000000000 0.65652955895634 18.998 > 10 52 F 0.16666666666667 0.83333333333333 0.65652955895634 18.998 > 10 53 F 0.50000000000000 0.83333333333333 0.65652955895634 18.998 > 10 54 F 0.83333333333333 0.83333333333333 0.65652955895634 18.998 > 10 55 F 0.00000000000000 0.16666666666667 0.50000000000000 18.998 > 19 56 F 0.33333333333333 0.16666666666667 0.50000000000000 18.998 > 19 57 F 0.66666666666667 0.16666666666667 0.50000000000000 18.998 > 19 58 F 0.00000000000000 0.50000000000000 0.50000000000000 18.998 > 19 59 F 0.33333333333333 0.50000000000000 0.50000000000000 18.998 > 19 60 F 0.66666666666667 0.50000000000000 0.50000000000000 18.998 > 19 61 F 0.00000000000000 0.83333333333333 0.50000000000000 18.998 > 19 62 F 0.33333333333333 0.83333333333333 0.50000000000000 18.998 > 19 63 F 0.66666666666667 0.83333333333333 0.50000000000000 18.998 > 19 64 F 0.16666666666667 0.00000000000000 0.50000000000000 18.998 > 28 65 F 0.50000000000000 0.00000000000000 0.50000000000000 18.998 > 28 66 F 0.83333333333333 0.00000000000000 0.50000000000000 18.998 > 28 67 F 0.16666666666667 0.33333333333333 0.50000000000000 18.998 > 28 68 F 0.50000000000000 0.33333333333333 0.50000000000000 18.998 > 28 69 F 0.83333333333333 0.33333333333333 0.50000000000000 18.998 > 28 70 F 0.16666666666667 0.66666666666667 0.50000000000000 18.998 > 28 71 F 0.50000000000000 0.66666666666667 0.50000000000000 18.998 > 28 72 F 0.83333333333333 0.66666666666667 0.50000000000000 18.998 > 28 73 Cs 0.16666666666667 0.16666666666667 0.14216480992734 132.905 > 73 74 Cs 0.50000000000000 0.16666666666667 0.14216480992734 132.905 > 73 75 Cs 0.83333333333333 0.16666666666667 0.14216480992734 132.905 > 73 76 Cs 0.16666666666667 0.50000000000000 0.14216480992734 132.905 > 73 77 Cs 0.50000000000000 0.50000000000000 0.14216480992734 132.905 > 73 78 Cs 0.83333333333333 0.50000000000000 0.14216480992734 132.905 > 73 79 Cs 0.16666666666667 0.83333333333333 0.14216480992734 132.905 > 73 80 Cs 0.50000000000000 0.83333333333333 0.14216480992734 132.905 > 73 81 Cs 0.83333333333333 0.83333333333333 0.14216480992734 132.905 > 73 82 Cs 0.00000000000000 0.00000000000000 0.35783519007266 132.905 > 82 83 Cs 0.33333333333333 0.00000000000000 0.35783519007266 132.905 > 82 84 Cs 0.66666666666667 0.00000000000000 0.35783519007266 132.905 > 82 85 Cs 0.00000000000000 0.33333333333333 0.35783519007266 132.905 > 82 86 Cs 0.33333333333333 0.33333333333333 0.35783519007266 132.905 > 82 87 Cs 0.66666666666667 0.33333333333333 0.35783519007266 132.905 > 82 88 Cs 0.00000000000000 0.66666666666667 0.35783519007266 132.905 > 82 89 Cs 0.33333333333333 0.66666666666667 0.35783519007266 132.905 > 82 90 Cs 0.66666666666667 0.66666666666667 0.35783519007266 132.905 > 82 91 Cs 0.00000000000000 0.00000000000000 0.64216480992734 132.905 > 73 92 Cs 0.33333333333333 0.00000000000000 0.64216480992734 132.905 > 73 93 Cs 0.66666666666667 0.00000000000000 0.64216480992734 132.905 > 73 94 Cs 0.00000000000000 0.33333333333333 0.64216480992734 132.905 > 73 95 Cs 0.33333333333333 0.33333333333333 0.64216480992734 132.905 > 73 96 Cs 0.66666666666667 0.33333333333333 0.64216480992734 132.905 > 73 97 Cs 0.00000000000000 0.66666666666667 0.64216480992734 132.905 > 73 98 Cs 0.33333333333333 0.66666666666667 0.64216480992734 132.905 > 73 99 Cs 0.66666666666667 0.66666666666667 0.64216480992734 132.905 > 73 100 Cs 0.16666666666667 0.16666666666667 0.85783519007266 132.905 > 82 101 Cs 0.50000000000000 0.16666666666667 0.85783519007266 132.905 > 82 102 Cs 0.83333333333333 0.16666666666667 0.85783519007266 132.905 > 82 103 Cs 0.16666666666667 0.50000000000000 0.85783519007266 132.905 > 82 104 Cs 0.50000000000000 0.50000000000000 0.85783519007266 132.905 > 82 105 Cs 0.83333333333333 0.50000000000000 0.85783519007266 132.905 > 82 106 Cs 0.16666666666667 0.83333333333333 0.85783519007266 132.905 > 82 107 Cs 0.50000000000000 0.83333333333333 0.85783519007266 132.905 > 82 108 Cs 0.83333333333333 0.83333333333333 0.85783519007266 132.905 > 82 109 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 > 109 110 Hg 0.33333333333333 0.00000000000000 0.00000000000000 200.590 > 109 111 Hg 0.66666666666667 0.00000000000000 0.00000000000000 200.590 > 109 112 Hg 0.00000000000000 0.33333333333333 0.00000000000000 200.590 > 109 113 Hg 0.33333333333333 0.33333333333333 0.00000000000000 200.590 > 109 114 Hg 0.66666666666667 0.33333333333333 0.00000000000000 200.590 > 109 115 Hg 0.00000000000000 0.66666666666667 0.00000000000000 200.590 > 109 116 Hg 0.33333333333333 0.66666666666667 0.00000000000000 200.590 > 109 117 Hg 0.66666666666667 0.66666666666667 0.00000000000000 200.590 > 109 118 Hg 0.16666666666667 0.16666666666667 0.50000000000000 200.590 > 109 119 Hg 0.50000000000000 0.16666666666667 0.50000000000000 200.590 > 109 120 Hg 0.83333333333333 0.16666666666667 0.50000000000000 200.590 > 109 121 Hg 0.16666666666667 0.50000000000000 0.50000000000000 200.590 > 109 122 Hg 0.50000000000000 0.50000000000000 0.50000000000000 200.590 > 109 123 Hg 0.83333333333333 0.50000000000000 0.50000000000000 200.590 > 109 124 Hg 0.16666666666667 0.83333333333333 0.50000000000000 200.590 > 109 125 Hg 0.50000000000000 0.83333333333333 0.50000000000000 200.590 > 109 126 Hg 0.83333333333333 0.83333333333333 0.50000000000000 200.590 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.8211980 0.0000000 0.0000000 0.0000000 2.8211980 0.0000000 0.0000000 0.0000000 2.6887095 -------------------------- Born effective charges -------------------------- 1 F -1.0104953 0.0000000 0.0000000 0.0000000 -1.0104953 0.0000000 0.0000000 0.0000000 -1.6741794 2 F -1.0104953 0.0000000 0.0000000 0.0000000 -1.0104953 0.0000000 0.0000000 0.0000000 -1.6741794 3 F -2.0228111 0.0000000 0.0000000 0.0000000 -1.0972125 0.0000000 0.0000000 0.0000000 -0.8807958 4 F -1.0972125 0.0000000 0.0000000 0.0000000 -2.0228111 0.0000000 0.0000000 0.0000000 -0.8807958 5 Cs 1.2801803 0.0000000 0.0000000 0.0000000 1.2801803 0.0000000 0.0000000 0.0000000 1.4472747 6 Cs 1.2801803 0.0000000 0.0000000 0.0000000 1.2801803 0.0000000 0.0000000 0.0000000 1.4472747 7 Hg 2.5806535 0.0000000 0.0000000 0.0000000 2.5806535 0.0000000 0.0000000 0.0000000 2.2154011 ---------------------------------------------------------------------------- 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: 0.77, Number of G-points: 287, Lambda: 0.13 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: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-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 1.233 ( 0.000 0.000 0.000) 0.000 1.233 ( 0.000 0.000 0.000) 0.000 1.281 ( 0.000 0.000 0.000) 0.000 1.281 ( 0.000 0.000 0.000) 0.000 2.315 ( 0.000 0.000 0.000) 0.000 2.315 ( 0.000 0.000 0.000) 0.000 2.496 ( 0.000 0.000 0.000) 0.000 2.496 ( 0.000 0.000 0.000) 0.000 2.503 ( 0.000 0.000 0.000) 0.000 2.614 ( 0.000 0.000 0.000) 0.000 3.126 ( 0.000 0.000 0.000) 0.000 3.368 ( 0.000 0.000 0.000) 0.000 3.368 ( 0.000 0.000 0.000) 0.000 4.562 ( 0.000 0.000 0.000) 0.000 9.440 ( 0.000 0.000 0.000) 0.000 9.867 ( 0.000 0.000 0.000) 0.000 10.322 ( 0.000 0.000 0.000) 0.000 10.322 ( 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: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.311 ( 7.697 7.697 0.000) 10.886 0.455 ( 10.051 10.051 0.000) 14.215 0.722 ( 17.151 17.151 0.000) 24.255 1.275 ( -0.622 -0.622 0.000) 0.880 1.292 ( 0.577 0.577 0.000) 0.816 1.368 ( 6.425 6.425 0.000) 9.087 1.702 ( 3.218 3.218 0.000) 4.551 2.256 ( -2.218 -2.218 0.000) 3.136 2.283 ( -1.669 -1.669 0.000) 2.361 2.519 ( 0.654 0.654 0.000) 0.924 2.581 ( 4.259 4.259 0.000) 6.023 2.614 ( 0.292 0.292 0.000) 0.413 2.811 ( 5.022 5.022 0.000) 7.103 3.241 ( 5.154 5.154 0.000) 7.289 3.322 ( -2.199 -2.199 0.000) 3.109 4.559 ( -0.331 -0.331 0.000) 0.469 5.412 ( -1.963 -1.963 0.000) 2.776 9.072 ( -16.438 -16.438 0.000) 23.247 9.871 ( 0.264 0.264 0.000) 0.373 10.117 ( -10.433 -10.433 0.000) 14.754 11.688 ( 10.023 10.023 0.000) 14.174 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.00 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.586 ( 6.025 6.025 0.000) 8.520 0.780 ( 6.788 6.788 0.000) 9.600 1.202 ( -3.324 -3.324 0.000) 4.701 1.266 ( 9.444 9.444 0.000) 13.356 1.331 ( 1.507 1.507 0.000) 2.131 1.668 ( 7.995 7.995 0.000) 11.306 1.885 ( 6.283 6.283 0.000) 8.886 2.184 ( -3.329 -3.329 0.000) 4.707 2.206 ( 0.102 0.102 0.000) 0.144 2.536 ( 0.037 0.037 0.000) 0.052 2.643 ( 1.286 1.286 0.000) 1.818 2.800 ( 5.780 5.780 0.000) 8.175 3.063 ( 7.449 7.449 0.000) 10.534 3.229 ( -1.511 -1.511 0.000) 2.138 3.470 ( 5.962 5.962 0.000) 8.431 4.512 ( -2.436 -2.436 0.000) 3.445 5.290 ( -4.267 -4.267 0.000) 6.035 8.319 ( -20.731 -20.731 0.000) 29.318 9.515 ( -20.092 -20.092 0.000) 28.415 9.891 ( 0.755 0.755 0.000) 1.068 12.070 ( 8.423 8.423 0.000) 11.912 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.00 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.753 ( 2.114 2.114 0.000) 2.990 0.997 ( 4.348 4.348 0.000) 6.149 1.027 ( -5.177 -5.177 0.000) 7.322 1.411 ( 2.422 2.422 0.000) 3.426 1.448 ( 0.938 0.938 0.000) 1.327 1.968 ( 7.525 7.525 0.000) 10.642 2.038 ( -3.781 -3.781 0.000) 5.348 2.140 ( 5.200 5.200 0.000) 7.354 2.258 ( 2.158 2.158 0.000) 3.051 2.515 ( -1.124 -1.124 0.000) 1.589 2.729 ( 3.184 3.184 0.000) 4.503 2.864 ( -2.613 -2.613 0.000) 3.695 3.353 ( 7.536 7.536 0.000) 10.658 3.370 ( 8.088 8.088 0.000) 11.439 3.677 ( 4.375 4.375 0.000) 6.187 4.348 ( -5.991 -5.991 0.000) 8.472 5.086 ( -5.920 -5.920 0.000) 8.372 7.521 ( -19.334 -19.334 0.000) 27.342 8.584 ( -26.706 -26.706 0.000) 37.769 9.927 ( 1.011 1.011 0.000) 1.429 12.313 ( 3.995 3.995 0.000) 5.650 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.00 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.709 ( -4.859 -4.859 0.000) 6.872 0.832 ( -4.432 -4.432 0.000) 6.268 1.129 ( 2.570 2.570 0.000) 3.635 1.419 ( -1.734 -1.734 0.000) 2.453 1.502 ( 2.099 2.099 0.000) 2.969 1.926 ( -1.544 -1.544 0.000) 2.183 2.243 ( 0.503 0.503 0.000) 0.711 2.269 ( 7.708 7.708 0.000) 10.901 2.345 ( 2.033 2.033 0.000) 2.875 2.453 ( -1.883 -1.883 0.000) 2.663 2.724 ( -3.675 -3.675 0.000) 5.197 2.856 ( 2.582 2.582 0.000) 3.651 3.661 ( 7.089 7.089 0.000) 10.026 3.683 ( 7.571 7.571 0.000) 10.707 3.805 ( 2.204 2.204 0.000) 3.117 4.074 ( -7.249 -7.249 0.000) 10.252 4.858 ( -5.245 -5.245 0.000) 7.417 6.859 ( -13.841 -13.841 0.000) 19.574 7.522 ( -25.851 -25.851 0.000) 36.559 9.962 ( 0.714 0.714 0.000) 1.010 12.402 ( 0.902 0.902 0.000) 1.276 ======================= Grid point 5 (6/84) ======================= q-point: ( 0.00 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.402 ( -8.723 -8.723 0.000) 12.336 0.706 ( -1.745 -1.745 0.000) 2.467 1.202 ( 1.083 1.083 0.000) 1.532 1.355 ( -1.091 -1.091 0.000) 1.543 1.569 ( 1.085 1.085 0.000) 1.534 1.907 ( 0.065 0.065 0.000) 0.092 2.232 ( -0.457 -0.457 0.000) 0.646 2.389 ( -1.079 -1.079 0.000) 1.527 2.402 ( 0.771 0.771 0.000) 1.090 2.523 ( 4.317 4.317 0.000) 6.104 2.612 ( -1.798 -1.798 0.000) 2.543 2.912 ( 0.524 0.524 0.000) 0.741 3.851 ( -3.318 -3.318 0.000) 4.693 3.857 ( 0.590 0.590 0.000) 0.834 3.862 ( 2.813 2.813 0.000) 3.979 3.914 ( 3.476 3.476 0.000) 4.915 4.709 ( -2.086 -2.086 0.000) 2.951 6.480 ( -5.109 -5.109 0.000) 7.226 6.735 ( -11.837 -11.837 0.000) 16.740 9.981 ( 0.222 0.222 0.000) 0.314 12.413 ( -0.025 -0.025 0.000) 0.036 ======================= Grid point 11 (7/84) ======================= q-point: ( 0.35 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.830 ( -0.000 8.230 1.987) 8.467 0.981 ( -0.000 8.215 2.746) 8.661 1.202 ( 0.000 -2.425 -0.606) 2.500 1.220 ( 0.000 -1.470 0.043) 1.471 1.337 ( -0.000 0.699 3.404) 3.475 1.736 ( -0.000 7.404 5.558) 9.258 1.853 ( 0.000 -2.722 -3.894) 4.751 2.122 ( 0.000 0.222 -6.819) 6.823 2.416 ( 0.000 2.200 -2.139) 3.068 2.514 ( 0.000 1.544 -1.905) 2.452 2.732 ( -0.000 2.567 1.930) 3.211 2.766 ( -0.000 3.623 1.347) 3.865 3.392 ( -0.000 11.265 -1.146) 11.323 3.440 ( -0.000 2.601 0.270) 2.615 3.478 ( -0.000 1.417 -0.286) 1.446 4.693 ( -0.000 2.501 0.361) 2.527 5.110 ( -0.000 -2.642 4.551) 5.263 7.144 ( 0.000 -27.675 -19.318) 33.750 10.075 ( -0.000 -0.599 7.433) 7.457 10.311 ( 0.000 -0.126 0.015) 0.127 11.651 ( -0.000 -1.650 2.221) 2.767 ======================= Grid point 12 (8/84) ======================= q-point: ( 0.35 -0.02 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.033 ( 3.310 3.906 0.835) 5.187 1.066 ( -4.775 4.471 -0.584) 6.567 1.093 ( -5.962 -2.408 0.942) 6.498 1.289 ( 14.080 -1.422 -1.189) 14.201 1.465 ( 6.898 3.268 1.808) 7.844 1.756 ( -3.135 -0.471 5.479) 6.330 1.841 ( 2.620 -1.726 -2.404) 3.953 2.128 ( -1.652 0.651 -6.392) 6.634 2.376 ( -5.498 0.578 -1.674) 5.776 2.524 ( 0.123 -0.183 0.139) 0.261 2.791 ( -0.431 1.847 3.230) 3.746 2.898 ( 9.446 1.088 -1.066) 9.568 3.363 ( -8.927 1.631 -0.461) 9.087 3.504 ( 4.817 0.279 0.182) 4.828 3.662 ( 5.014 3.431 -0.244) 6.080 4.650 ( -5.783 0.047 -1.498) 5.974 5.085 ( -1.681 0.425 10.231) 10.377 6.675 ( -2.983 -15.593 -12.863) 20.433 9.871 ( -38.135 -0.385 0.043) 38.137 10.076 ( -0.802 1.382 3.078) 3.468 11.866 ( 17.981 -0.353 0.538) 17.992 ======================= Grid point 13 (9/84) ======================= q-point: (-0.65 -0.02 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.903 ( -7.822 -0.971 0.601) 7.905 1.002 ( -7.257 0.367 -1.425) 7.405 1.130 ( 3.784 0.098 -0.668) 3.844 1.452 ( -1.619 -0.781 -2.276) 2.900 1.672 ( 11.374 -0.908 -0.164) 11.412 1.765 ( 0.943 3.041 5.227) 6.121 1.915 ( 12.082 -1.431 4.315) 12.909 2.070 ( -2.237 -1.355 -7.077) 7.545 2.273 ( -3.603 -0.835 -4.147) 5.557 2.509 ( -0.178 -1.395 2.174) 2.589 2.780 ( -1.819 -0.137 1.463) 2.338 3.149 ( 8.519 -2.474 -1.189) 8.951 3.157 ( -4.360 -1.590 1.163) 4.785 3.614 ( 5.857 -0.324 0.320) 5.875 3.744 ( 3.979 -4.068 0.079) 5.691 4.514 ( -10.203 2.576 -3.431) 11.068 5.027 ( -3.497 -0.920 11.373) 11.934 6.491 ( -3.045 4.239 -3.792) 6.452 9.002 ( -48.456 1.635 -0.156) 48.483 10.091 ( -1.675 2.474 -0.213) 2.995 12.189 ( 12.499 1.320 -0.385) 12.574 ======================= Grid point 14 (10/84) ======================= q-point: (-0.65 -0.02 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.762 ( -8.068 2.930 3.530) 9.281 0.852 ( -6.046 0.574 -1.873) 6.355 1.192 ( 3.410 -1.468 -2.550) 4.504 1.370 ( -2.133 -0.911 -0.189) 2.327 1.764 ( -1.271 1.593 2.658) 3.349 1.848 ( 5.114 -0.872 3.337) 6.168 1.991 ( -0.459 -1.382 -5.858) 6.037 2.165 ( 3.273 -1.429 -3.561) 5.043 2.305 ( 13.836 -0.287 -1.514) 13.922 2.472 ( 0.548 -2.675 2.630) 3.791 2.715 ( -1.336 -5.070 3.349) 6.221 2.866 ( -8.841 -1.745 0.971) 9.064 3.423 ( 14.540 -1.612 -0.878) 14.656 3.651 ( 2.476 -9.826 -0.956) 10.178 3.710 ( 4.702 -2.597 0.955) 5.456 4.380 ( -10.722 6.074 -5.314) 13.420 4.950 ( -2.402 -0.015 11.986) 12.225 6.676 ( -5.087 17.565 1.121) 18.321 8.200 ( -41.514 12.815 -0.027) 43.447 10.102 ( -2.478 2.780 -1.827) 4.148 12.378 ( 4.487 0.558 -0.682) 4.573 ======================= Grid point 19 (11/84) ======================= q-point: ( 0.35 -0.02 -0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.787 ( -7.813 6.850 3.473) 10.956 0.808 ( -6.835 1.834 6.093) 9.338 1.185 ( 2.096 -3.538 -1.556) 4.397 1.318 ( -3.524 0.692 -0.035) 3.591 1.381 ( 0.765 12.377 1.049) 12.445 1.546 ( -9.395 1.358 9.780) 13.629 1.965 ( 4.586 3.710 -4.753) 7.575 2.083 ( -5.130 -1.954 -5.019) 7.439 2.291 ( -2.623 -5.069 -4.953) 7.557 2.436 ( -4.744 -1.315 -4.161) 6.446 2.685 ( -2.669 0.294 1.522) 3.087 2.810 ( -3.545 10.993 0.981) 11.592 3.098 ( -9.568 -3.310 0.497) 10.137 3.411 ( -5.590 -2.641 -0.016) 6.183 3.445 ( -3.502 5.108 -0.043) 6.193 4.579 ( -4.818 -2.079 -0.845) 5.315 5.193 ( 5.451 -0.664 -0.955) 5.574 7.697 ( 32.028 -4.984 -19.133) 37.639 9.920 ( 2.184 -32.644 0.253) 32.718 10.100 ( 2.955 -1.804 11.361) 11.877 11.903 ( -0.367 17.173 2.327) 17.334 ======================= Grid point 20 (12/84) ======================= q-point: ( 0.35 -0.02 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.713 ( -3.444 3.444 8.712) 9.981 0.822 ( -6.226 6.226 3.463) 9.462 1.176 ( 3.256 -3.256 -2.063) 5.045 1.252 ( -4.508 4.508 -0.892) 6.437 1.465 ( -5.618 5.618 10.743) 13.362 1.684 ( -7.163 7.163 1.312) 10.215 1.843 ( -5.981 5.981 -2.957) 8.961 2.121 ( -1.123 1.123 -6.332) 6.528 2.178 ( 1.455 -1.455 -1.338) 2.454 2.355 ( -0.506 0.506 -10.021) 10.047 2.661 ( -1.457 1.457 -1.785) 2.726 2.867 ( -5.107 5.107 4.748) 8.644 3.077 ( -6.926 6.926 0.886) 9.835 3.223 ( 1.178 -1.178 -0.495) 1.737 3.467 ( -5.856 5.856 -0.320) 8.288 4.501 ( -1.518 1.518 -1.929) 2.886 5.249 ( 3.511 -3.511 -3.500) 6.075 8.033 ( 20.181 -20.181 -15.958) 32.699 9.514 ( 20.093 -20.093 -0.092) 28.417 10.116 ( 3.222 -3.222 12.979) 13.756 12.096 ( -8.446 8.446 1.511) 12.040 ======================= Grid point 22 (13/84) ======================= q-point: (-0.30 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.661 ( 0.000 -8.947 -3.065) 9.457 0.811 ( 0.000 -8.618 -7.161) 11.205 1.225 ( -0.000 0.703 1.545) 1.697 1.257 ( 0.000 1.569 -1.140) 1.939 1.313 ( 0.000 -2.574 -1.027) 2.771 1.531 ( 0.000 -12.387 -9.577) 15.657 1.929 ( -0.000 5.020 5.272) 7.279 2.105 ( -0.000 -3.166 6.196) 6.958 2.361 ( -0.000 -3.235 3.386) 4.683 2.447 ( -0.000 -5.052 5.571) 7.520 2.677 ( 0.000 -2.952 -2.952) 4.175 2.689 ( 0.000 -3.718 -0.602) 3.766 3.131 ( 0.000 -13.181 -0.574) 13.193 3.390 ( 0.000 -3.509 -0.109) 3.511 3.444 ( 0.000 -1.959 0.359) 1.992 4.597 ( 0.000 -7.400 2.740) 7.891 5.199 ( -0.000 5.867 0.003) 5.867 7.746 ( -0.000 32.990 20.085) 38.623 10.111 ( 0.000 3.211 -11.928) 12.353 10.314 ( -0.000 0.175 -0.014) 0.175 11.673 ( 0.000 0.026 -3.236) 3.236 ======================= Grid point 23 (14/84) ======================= q-point: (-0.30 -0.03 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.636 ( 8.094 -7.205 -6.092) 12.432 0.682 ( 4.769 -6.341 -8.320) 11.497 1.171 ( 2.493 -10.336 -3.572) 11.217 1.228 ( -1.365 0.632 1.530) 2.146 1.363 ( 4.957 -3.950 -6.620) 9.165 1.429 ( 11.416 -0.429 -2.657) 11.730 1.874 ( -4.372 -15.250 2.951) 16.136 2.068 ( 2.329 5.633 5.799) 8.414 2.247 ( -3.864 -2.222 4.926) 6.643 2.364 ( -0.855 -1.749 9.449) 9.647 2.640 ( 0.771 -1.993 1.194) 2.447 2.733 ( 8.588 -3.997 -3.711) 10.173 2.948 ( 3.635 -5.800 -2.106) 7.162 3.324 ( -5.877 -3.272 0.569) 6.751 3.354 ( 4.395 -5.357 0.095) 6.930 4.442 ( 4.162 -9.767 9.601) 14.315 5.302 ( -1.877 5.430 1.725) 5.998 8.317 ( -9.059 30.333 14.265) 34.722 9.980 ( -25.141 4.293 -0.229) 25.506 10.183 ( -3.363 5.355 -15.301) 16.556 11.852 ( 15.579 -5.222 -1.311) 16.484 ======================= Grid point 26 (15/84) ======================= q-point: (-0.30 -0.03 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.927 ( 6.439 6.736 -1.911) 9.512 0.949 ( 7.111 -2.996 -2.340) 8.063 1.140 ( -2.419 -5.289 0.273) 5.823 1.326 ( -1.780 9.806 0.133) 9.967 1.403 ( 2.766 6.564 -1.891) 7.370 1.705 ( 5.849 -2.673 -7.078) 9.563 1.890 ( -3.192 3.865 3.632) 6.190 2.119 ( 0.247 -0.250 7.225) 7.233 2.345 ( 2.439 -5.795 2.877) 6.914 2.507 ( 2.131 -0.685 1.316) 2.596 2.742 ( 2.940 -0.075 -3.674) 4.706 2.866 ( 2.204 10.026 0.272) 10.269 3.278 ( 7.297 -8.669 1.190) 11.394 3.490 ( 1.310 5.056 -0.131) 5.225 3.542 ( 7.469 3.404 0.041) 8.208 4.641 ( 1.558 -5.294 -0.886) 5.589 5.105 ( -2.966 -0.500 -4.181) 5.150 7.106 ( -27.307 -3.690 18.401) 33.134 9.887 ( -1.277 -36.506 -0.175) 36.529 10.067 ( -0.539 -0.949 -7.068) 7.151 11.887 ( -1.399 17.805 -1.673) 17.938 ======================= Grid point 27 (16/84) ======================= q-point: (-0.30 -0.03 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.921 ( 0.012 -7.868 0.803) 7.909 0.987 ( 0.578 -5.960 0.205) 5.991 1.108 ( 2.059 3.687 -1.023) 4.345 1.443 ( 1.552 -0.407 1.597) 2.264 1.686 ( -0.194 11.611 0.873) 11.646 1.707 ( 2.613 0.956 -7.425) 7.929 1.955 ( -2.458 9.945 -3.027) 10.682 2.095 ( -1.225 -1.569 8.333) 8.567 2.270 ( 1.075 -4.251 4.256) 6.111 2.522 ( 0.179 -0.272 -0.886) 0.944 2.769 ( 1.093 -1.597 -2.537) 3.191 3.126 ( 2.242 8.286 -0.472) 8.597 3.188 ( 1.016 -4.011 1.162) 4.298 3.617 ( 0.004 6.053 -0.092) 6.054 3.745 ( 4.119 3.621 0.034) 5.485 4.486 ( 0.220 -10.675 0.934) 10.718 5.040 ( -0.999 -2.830 -9.528) 9.990 6.598 ( -14.470 -4.492 11.741) 19.168 9.001 ( -1.532 -48.329 0.081) 48.353 10.055 ( 1.198 -1.242 -2.673) 3.182 12.179 ( -0.347 12.691 -0.368) 12.701 ======================= Grid point 28 (17/84) ======================= q-point: ( 0.70 -0.03 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.744 ( -0.706 -8.665 -1.722) 8.863 0.847 ( 0.040 -7.877 1.423) 8.004 1.204 ( 0.421 3.450 0.711) 3.548 1.382 ( -0.496 -4.108 1.042) 4.267 1.723 ( 2.489 -1.601 -5.917) 6.616 1.867 ( -1.103 6.076 -1.612) 6.383 2.026 ( -2.070 -1.203 8.599) 8.926 2.167 ( 1.039 4.393 0.657) 4.562 2.308 ( -0.211 12.312 2.283) 12.523 2.505 ( -1.103 -0.142 -2.964) 3.166 2.735 ( 0.719 -2.876 -0.621) 3.029 2.964 ( -4.632 -8.795 -1.410) 10.040 3.443 ( -0.351 14.974 0.640) 14.992 3.717 ( -0.517 4.516 -0.408) 4.564 3.813 ( -4.089 3.232 0.133) 5.214 4.283 ( 3.508 -12.760 2.822) 13.531 4.957 ( -0.538 -3.516 -10.705) 11.281 6.432 ( 5.228 -2.887 4.542) 7.503 8.048 ( 3.442 -47.444 0.161) 47.569 10.057 ( 1.847 -1.722 -0.033) 2.526 12.359 ( 0.876 5.194 0.258) 5.273 ======================= Grid point 29 (18/84) ======================= q-point: ( 0.70 -0.03 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.616 ( 5.626 -5.626 -6.091) 10.020 0.764 ( 3.363 -3.363 2.322) 5.293 1.244 ( -1.884 1.884 2.901) 3.939 1.331 ( 1.740 -1.740 -0.861) 2.606 1.729 ( 2.052 -2.052 -3.560) 4.593 1.919 ( -2.397 2.397 -5.994) 6.886 1.990 ( -0.481 0.481 7.846) 7.875 2.196 ( -1.009 1.009 9.132) 9.242 2.477 ( -1.300 1.300 -3.453) 3.912 2.577 ( -7.988 7.988 2.498) 11.569 2.703 ( -1.801 1.801 -7.226) 7.662 2.728 ( 4.399 -4.399 0.250) 6.225 3.663 ( -6.958 6.958 -0.404) 9.848 3.711 ( -5.490 5.490 1.812) 7.973 3.785 ( -3.178 3.178 -1.025) 4.609 4.177 ( 9.190 -9.190 4.053) 13.613 4.912 ( 1.490 -1.490 -10.876) 11.078 6.541 ( 8.846 -8.846 1.811) 12.640 7.522 ( 25.820 -25.820 0.007) 36.514 10.058 ( 1.972 -1.972 0.810) 2.904 12.418 ( -0.312 0.312 0.426) 0.613 ======================= Grid point 33 (19/84) ======================= q-point: ( 0.05 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.215 ( -0.000 10.887 -0.000) 10.887 0.226 ( -0.000 11.859 -0.000) 11.859 0.573 ( -0.000 27.267 -0.000) 27.267 1.239 ( -0.000 0.516 -0.000) 0.516 1.277 ( 0.000 -0.445 0.000) 0.445 1.290 ( -0.000 0.740 -0.000) 0.740 1.745 ( -0.000 10.595 -0.000) 10.595 2.253 ( 0.000 -5.608 0.000) 5.608 2.330 ( -0.000 1.437 -0.000) 1.437 2.511 ( -0.000 0.749 -0.000) 0.749 2.513 ( -0.000 1.712 -0.000) 1.712 2.609 ( 0.000 -0.364 0.000) 0.364 2.745 ( -0.000 4.322 -0.000) 4.322 3.185 ( -0.000 5.260 -0.000) 5.260 3.380 ( -0.000 1.146 -0.000) 1.146 4.563 ( -0.000 0.190 -0.000) 0.190 5.419 ( 0.000 -3.020 0.000) 3.020 9.237 ( 0.000 -19.647 0.000) 19.647 9.869 ( -0.000 0.255 -0.000) 0.255 10.321 ( 0.000 -0.107 0.000) 0.107 11.498 ( -0.000 4.507 -0.000) 4.507 ======================= Grid point 34 (20/84) ======================= q-point: ( 0.05 -0.05 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.495 ( 3.061 10.624 -0.000) 11.056 0.607 ( 11.765 7.397 0.000) 13.897 1.093 ( 6.337 17.905 -0.000) 18.993 1.250 ( -1.543 -1.838 0.000) 2.400 1.309 ( 0.715 1.000 -0.000) 1.230 1.401 ( 13.622 -0.757 0.000) 13.643 1.917 ( -5.584 14.305 -0.000) 15.356 2.147 ( 1.934 -6.361 0.000) 6.648 2.310 ( -5.180 2.317 -0.000) 5.674 2.533 ( 0.284 0.696 -0.000) 0.752 2.600 ( 2.423 -0.428 0.000) 2.460 2.695 ( 6.522 6.307 0.000) 9.073 2.914 ( 4.759 6.241 -0.000) 7.849 3.332 ( -6.481 2.705 -0.000) 7.022 3.354 ( 5.156 5.668 -0.000) 7.663 4.557 ( -1.830 0.327 -0.000) 1.859 5.334 ( -0.441 -5.777 0.000) 5.794 8.623 ( -10.567 -28.328 0.000) 30.235 9.882 ( 0.254 0.860 -0.000) 0.897 9.981 ( -25.690 -4.420 -0.000) 26.067 11.822 ( 16.423 4.248 0.000) 16.963 ======================= Grid point 35 (21/84) ======================= q-point: ( 0.05 -0.05 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.721 ( 1.055 7.401 -0.000) 7.476 0.903 ( 5.594 5.992 -0.000) 8.197 1.126 ( -4.660 -4.296 -0.000) 6.338 1.368 ( 2.004 2.359 -0.000) 3.096 1.426 ( 1.197 6.629 -0.000) 6.736 1.702 ( 17.927 -0.163 0.000) 17.927 2.071 ( 1.015 -5.684 0.000) 5.774 2.102 ( -0.742 10.327 -0.000) 10.354 2.264 ( -3.455 3.146 -0.000) 4.673 2.534 ( -0.780 -0.274 -0.000) 0.827 2.648 ( 3.576 0.048 0.000) 3.576 2.956 ( -3.218 9.352 -0.000) 9.890 3.093 ( 10.980 -0.952 0.000) 11.021 3.362 ( -1.382 11.450 -0.000) 11.533 3.567 ( 6.486 3.602 0.000) 7.419 4.474 ( -6.382 -1.158 -0.000) 6.487 5.170 ( -2.619 -7.735 0.000) 8.166 7.824 ( -12.220 -28.779 0.000) 31.266 9.216 ( -36.152 -10.850 -0.000) 37.746 9.913 ( 0.461 1.559 -0.000) 1.626 12.168 ( 11.416 2.151 0.000) 11.617 ======================= Grid point 36 (22/84) ======================= q-point: ( 0.05 -0.05 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.789 ( -3.607 1.089 -0.000) 3.767 0.933 ( -5.616 -4.141 -0.000) 6.977 1.079 ( 2.756 4.122 -0.000) 4.958 1.456 ( -2.428 -0.228 -0.000) 2.439 1.467 ( 1.707 3.416 -0.000) 3.819 1.959 ( -1.508 -3.917 0.000) 4.198 2.050 ( 14.461 2.953 0.000) 14.760 2.236 ( 0.556 2.796 -0.000) 2.851 2.307 ( 1.337 2.381 -0.000) 2.731 2.491 ( -1.866 -1.370 -0.000) 2.315 2.720 ( 3.214 -1.865 0.000) 3.716 2.915 ( -8.079 5.150 -0.000) 9.581 3.398 ( 14.782 2.352 0.000) 14.968 3.629 ( 2.101 12.149 -0.000) 12.330 3.728 ( 5.286 0.905 0.000) 5.363 4.262 ( -11.044 -2.305 -0.000) 11.282 4.950 ( -3.845 -7.470 0.000) 8.401 7.081 ( -9.547 -23.922 0.000) 25.757 8.205 ( -41.563 -12.518 -0.000) 43.407 9.954 ( 0.205 1.716 -0.000) 1.728 12.349 ( 5.107 0.363 0.000) 5.120 ======================= Grid point 37 (23/84) ======================= q-point: ( 0.05 -0.05 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.597 ( -10.095 -6.332 -0.000) 11.917 0.770 ( -4.651 -1.813 -0.000) 4.992 1.186 ( 0.860 3.264 -0.000) 3.375 1.380 ( -1.776 -2.211 0.000) 2.836 1.552 ( 0.541 2.924 -0.000) 2.974 1.900 ( 0.528 -1.195 0.000) 1.307 2.237 ( 0.104 -0.938 0.000) 0.943 2.375 ( 1.712 0.822 0.000) 1.899 2.389 ( 9.995 4.889 0.000) 11.126 2.421 ( -1.898 -1.374 -0.000) 2.343 2.667 ( -3.112 -1.317 -0.000) 3.379 2.898 ( -0.849 0.028 -0.000) 0.850 3.708 ( 11.958 1.372 0.000) 12.037 3.807 ( 3.253 -1.446 0.000) 3.560 3.857 ( 2.491 5.486 -0.000) 6.025 4.010 ( -11.087 0.653 -0.000) 11.106 4.764 ( -3.133 -3.845 0.000) 4.960 6.576 ( -4.660 -11.904 0.000) 12.784 7.222 ( -36.044 -6.500 -0.000) 36.625 9.983 ( -0.393 1.359 -0.000) 1.415 12.407 ( 1.053 0.087 0.000) 1.057 ======================= Grid point 38 (24/84) ======================= q-point: ( 0.05 -0.05 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.330 ( -3.131 3.131 -0.000) 4.428 0.704 ( -1.454 1.454 -0.000) 2.056 1.230 ( -1.671 1.671 -0.000) 2.363 1.335 ( 0.830 -0.830 0.000) 1.173 1.591 ( -1.107 1.107 -0.000) 1.565 1.900 ( 0.789 -0.789 0.000) 1.115 2.220 ( 0.705 -0.705 0.000) 0.997 2.377 ( 0.019 -0.019 0.000) 0.027 2.407 ( 0.338 -0.338 0.000) 0.479 2.588 ( 0.034 -0.034 0.000) 0.048 2.594 ( -2.056 2.056 -0.000) 2.907 2.874 ( 4.246 -4.246 0.000) 6.004 3.811 ( 0.729 -0.729 0.000) 1.031 3.860 ( 2.977 -2.977 0.000) 4.210 3.911 ( -4.882 4.882 -0.000) 6.904 3.925 ( 2.376 -2.376 0.000) 3.360 4.694 ( -0.524 0.524 -0.000) 0.742 6.447 ( -1.799 1.799 -0.000) 2.544 6.735 ( -11.863 11.863 -0.000) 16.777 9.992 ( -0.914 0.914 -0.000) 1.292 12.415 ( -0.269 0.269 -0.000) 0.381 ======================= Grid point 45 (25/84) ======================= q-point: ( 0.39 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.979 ( -0.000 6.802 1.112) 6.893 1.102 ( -0.000 3.382 0.615) 3.437 1.131 ( 0.000 -4.351 -0.832) 4.430 1.202 ( 0.000 -0.650 0.207) 0.682 1.366 ( -0.000 2.835 1.859) 3.390 1.793 ( -0.000 -1.549 3.766) 4.072 1.819 ( 0.000 -0.593 -2.792) 2.854 2.148 ( 0.000 2.149 -5.199) 5.626 2.442 ( 0.000 0.314 -0.845) 0.901 2.519 ( 0.000 -0.648 -0.241) 0.691 2.772 ( -0.000 1.445 0.766) 1.636 2.819 ( -0.000 1.664 0.929) 1.905 3.449 ( -0.000 0.458 0.043) 0.460 3.497 ( -0.000 0.428 -0.127) 0.447 3.571 ( -0.000 4.109 -0.476) 4.136 4.707 ( 0.000 -0.186 -1.567) 1.578 5.102 ( -0.000 1.170 10.343) 10.409 6.705 ( 0.000 -15.993 -13.271) 20.783 10.084 ( -0.000 1.446 3.229) 3.538 10.310 ( 0.000 -0.040 0.006) 0.040 11.628 ( -0.000 -0.325 0.696) 0.768 ======================= Grid point 46 (26/84) ======================= q-point: (-0.61 -0.06 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( -5.937 -2.324 0.754) 6.420 1.057 ( 2.550 -1.598 -0.939) 3.153 1.124 ( -4.368 1.650 -1.294) 4.845 1.292 ( 15.032 1.922 -1.433) 15.222 1.503 ( 4.666 -0.385 -1.747) 4.997 1.732 ( 1.197 -0.533 6.770) 6.896 1.820 ( 0.282 -0.425 0.430) 0.667 2.127 ( -3.095 -1.225 -6.861) 7.626 2.366 ( -4.953 -1.704 -0.747) 5.291 2.509 ( 0.277 -1.291 1.641) 2.106 2.806 ( -0.695 -0.476 1.917) 2.094 2.905 ( 9.845 -0.416 -1.637) 9.989 3.348 ( -9.255 -3.129 0.725) 9.797 3.505 ( 4.681 -0.260 0.144) 4.690 3.652 ( 5.456 -4.028 0.469) 6.798 4.666 ( -5.170 1.463 -2.791) 6.054 5.087 ( -2.434 -0.873 10.707) 11.015 6.544 ( -2.091 3.171 -3.154) 4.937 9.873 ( -38.068 0.588 -0.121) 38.073 10.119 ( -1.067 2.987 -0.370) 3.193 11.881 ( 17.704 1.779 -0.565) 17.802 ======================= Grid point 47 (27/84) ======================= q-point: (-0.61 -0.06 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.898 ( -6.050 0.511 0.257) 6.077 0.998 ( -7.358 -0.678 -1.925) 7.635 1.114 ( 4.187 -1.567 -1.823) 4.828 1.409 ( -1.601 -3.576 -1.224) 4.105 1.664 ( 13.234 0.347 -0.731) 13.259 1.803 ( -1.023 0.281 1.294) 1.673 1.914 ( 11.682 1.626 7.340) 13.892 2.039 ( -0.509 -2.045 -6.012) 6.371 2.233 ( -2.379 -3.347 -3.519) 5.408 2.469 ( -0.070 -2.902 2.218) 3.653 2.740 ( -1.140 -4.902 2.276) 5.523 3.052 ( -8.773 -4.259 1.246) 9.831 3.138 ( 13.061 -1.696 -1.247) 13.230 3.594 ( 4.496 -3.988 0.183) 6.013 3.610 ( 4.297 -6.969 0.006) 8.188 4.564 ( -7.445 1.561 -4.185) 8.683 5.006 ( -3.241 -0.429 10.905) 11.385 6.755 ( -3.230 21.534 3.382) 22.036 9.067 ( -45.293 5.188 -0.178) 45.589 10.152 ( -2.446 3.727 -2.642) 5.182 12.221 ( 11.820 1.517 -0.943) 11.955 ======================= Grid point 48 (28/84) ======================= q-point: (-0.61 -0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.858 ( -6.074 6.074 3.361) 9.224 0.875 ( -2.234 2.234 -3.499) 4.715 1.148 ( 3.029 -3.029 -3.048) 5.257 1.344 ( 1.561 -1.561 0.285) 2.225 1.782 ( -0.237 0.237 -1.079) 1.130 1.823 ( 2.254 -2.254 3.896) 5.034 1.974 ( 0.448 -0.448 -3.553) 3.609 2.116 ( 3.403 -3.403 -2.636) 5.487 2.246 ( 8.662 -8.662 0.281) 12.253 2.386 ( 3.360 -3.360 -0.099) 4.753 2.615 ( 2.069 -2.069 7.374) 7.933 2.910 ( -4.508 4.508 -0.862) 6.433 3.370 ( 7.594 -7.594 0.057) 10.739 3.427 ( 8.086 -8.086 -2.310) 11.667 3.650 ( 4.140 -4.140 1.009) 5.941 4.494 ( -4.682 4.682 -5.157) 8.393 4.969 ( -2.325 2.325 12.042) 12.483 7.024 ( -15.995 15.995 4.261) 23.019 8.582 ( -26.638 26.638 0.052) 37.672 10.165 ( -3.540 3.540 -3.383) 6.042 12.357 ( 3.315 -3.315 -0.930) 4.780 ======================= Grid point 53 (29/84) ======================= q-point: ( 0.39 -0.06 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.791 ( -4.408 -0.344 5.234) 6.852 0.930 ( -4.885 4.299 2.075) 6.830 1.106 ( 3.528 -4.040 -1.397) 5.542 1.334 ( -3.712 1.108 -1.015) 4.005 1.573 ( -5.146 1.611 10.045) 11.401 1.693 ( 1.172 16.210 -0.634) 16.264 2.036 ( -7.662 -1.881 -4.658) 9.162 2.073 ( 3.330 6.051 -0.567) 6.930 2.206 ( -1.413 -2.777 -5.481) 6.305 2.411 ( -4.955 -0.909 -4.604) 6.825 2.697 ( -2.123 1.038 -0.096) 2.365 2.973 ( -6.216 -3.074 1.569) 7.110 3.095 ( 0.947 11.614 0.271) 11.656 3.371 ( -11.745 -1.047 0.653) 11.810 3.563 ( -3.694 6.256 -0.369) 7.275 4.508 ( 0.508 -5.141 2.254) 5.636 5.169 ( 4.505 -1.963 -1.758) 5.219 7.550 ( 27.841 -10.290 -17.299) 34.355 9.216 ( 10.834 -36.331 0.008) 37.912 10.066 ( 1.852 -1.764 9.480) 9.819 12.191 ( -1.870 11.025 1.629) 11.300 ======================= Grid point 56 (30/84) ======================= q-point: (-0.26 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.484 ( 0.000 -8.961 -4.646) 10.094 0.654 ( 0.000 -7.556 -11.335) 13.623 1.158 ( 0.000 -14.472 -7.169) 16.150 1.236 ( -0.000 0.371 1.900) 1.935 1.276 ( 0.000 0.446 -1.745) 1.801 1.346 ( 0.000 -4.791 -5.684) 7.433 1.930 ( 0.000 -14.817 4.513) 15.489 2.045 ( -0.000 6.622 5.696) 8.735 2.298 ( -0.000 -3.083 4.408) 5.379 2.370 ( -0.000 -1.651 10.421) 10.551 2.622 ( 0.000 -2.510 -3.681) 4.455 2.632 ( 0.000 -2.127 0.466) 2.177 2.919 ( 0.000 -8.197 -2.604) 8.600 3.297 ( 0.000 -5.800 0.117) 5.801 3.406 ( 0.000 -1.856 0.351) 1.889 4.387 ( -0.000 -15.243 14.071) 20.745 5.321 ( -0.000 6.331 0.180) 6.333 8.403 ( -0.000 33.686 13.799) 36.403 10.202 ( 0.000 5.974 -15.664) 16.765 10.318 ( -0.000 0.166 -0.004) 0.166 11.635 ( 0.000 -4.189 -2.200) 4.732 ======================= Grid point 57 (31/84) ======================= q-point: (-0.26 -0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.518 ( 7.047 -7.047 -9.232) 13.585 0.521 ( 9.044 -9.044 -5.143) 13.786 0.946 ( 9.136 -9.136 -17.359) 21.640 1.245 ( -0.438 0.438 2.362) 2.442 1.299 ( 2.216 -2.216 -1.740) 3.585 1.401 ( 6.169 -6.169 -2.495) 9.074 1.606 ( 6.976 -6.976 5.692) 11.390 2.163 ( -2.493 2.493 6.344) 7.257 2.219 ( -0.618 0.618 4.650) 4.731 2.360 ( -0.782 0.782 10.424) 10.483 2.607 ( 1.293 -1.293 1.554) 2.400 2.655 ( 4.312 -4.312 -4.705) 7.702 2.853 ( 4.010 -4.010 -1.697) 5.919 3.236 ( 5.030 -5.030 0.388) 7.125 3.318 ( -2.094 2.094 0.346) 2.982 4.174 ( 17.306 -17.306 21.355) 32.482 5.396 ( -3.904 3.904 -0.044) 5.521 8.841 ( -21.712 21.712 3.908) 30.953 10.116 ( -10.453 10.453 0.050) 14.783 10.293 ( -5.050 5.050 -16.726) 18.187 11.686 ( 11.580 -11.580 2.309) 16.538 ======================= Grid point 60 (32/84) ======================= q-point: (-0.26 -0.08 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.876 ( 3.954 -4.127 -1.429) 5.891 0.994 ( 0.422 -3.444 1.104) 3.641 1.067 ( 0.813 1.396 -1.863) 2.466 1.398 ( 2.859 0.162 0.617) 2.930 1.655 ( 3.148 -0.958 -8.744) 9.343 1.682 ( 0.135 15.283 1.286) 15.338 2.008 ( -2.997 7.980 -1.685) 8.689 2.110 ( 0.395 -0.825 8.129) 8.180 2.236 ( 2.034 -4.030 4.979) 6.721 2.495 ( 2.838 -0.482 0.597) 2.940 2.739 ( 1.961 -0.041 -2.693) 3.332 3.077 ( 2.982 -4.047 0.510) 5.053 3.123 ( 4.367 8.209 0.380) 9.306 3.594 ( 9.277 2.466 -0.196) 9.601 3.610 ( 2.233 6.191 -0.034) 6.581 4.494 ( -0.719 -9.423 -1.873) 9.634 5.085 ( -3.616 -1.710 -3.681) 5.436 7.008 ( -25.910 -6.112 16.183) 31.154 9.064 ( -5.164 -44.980 -0.003) 45.275 10.045 ( -0.238 -1.201 -5.940) 6.065 12.195 ( -0.826 12.297 -1.130) 12.376 ======================= Grid point 61 (33/84) ======================= q-point: (-0.26 -0.08 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.773 ( -1.836 -7.335 0.380) 7.571 0.849 ( -0.347 -7.708 1.800) 7.923 1.176 ( 2.279 2.918 -1.428) 3.969 1.390 ( -0.223 -3.296 1.808) 3.766 1.674 ( 2.319 -1.422 -8.144) 8.586 1.892 ( -1.496 6.765 0.486) 6.945 2.066 ( -1.923 -1.389 9.490) 9.782 2.134 ( 2.220 2.871 -1.418) 3.896 2.310 ( 0.147 11.608 2.072) 11.793 2.516 ( 0.110 -0.310 -1.882) 1.910 2.729 ( -0.264 -2.630 -1.215) 2.909 2.986 ( 2.362 -8.106 0.346) 8.450 3.436 ( 1.112 15.008 0.057) 15.050 3.724 ( -0.188 4.726 0.140) 4.732 3.809 ( 4.639 3.003 -0.216) 5.530 4.251 ( -0.227 -12.771 0.027) 12.773 4.978 ( -1.911 -3.449 -8.495) 9.365 6.509 ( -12.718 -4.440 10.267) 16.937 8.049 ( -3.554 -47.360 0.287) 47.494 10.030 ( 0.867 -1.202 -2.156) 2.617 12.353 ( -0.226 5.344 -0.239) 5.354 ======================= Grid point 62 (34/84) ======================= q-point: ( 0.74 -0.08 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.569 ( -0.852 -8.460 -5.436) 10.092 0.715 ( 1.550 -5.423 3.329) 6.550 1.257 ( 1.097 1.856 0.268) 2.173 1.314 ( -0.590 -2.612 0.735) 2.777 1.687 ( 2.204 -1.817 -4.926) 5.694 1.953 ( -1.314 2.937 -5.726) 6.568 2.009 ( -1.423 -0.428 8.973) 9.095 2.201 ( 0.700 1.285 9.275) 9.390 2.499 ( -0.994 0.306 -3.653) 3.798 2.592 ( 1.888 12.064 -3.114) 12.602 2.665 ( 1.453 -3.643 0.691) 3.982 2.834 ( -5.889 -4.119 -1.341) 7.311 3.711 ( -0.803 11.644 0.259) 11.675 3.786 ( -0.886 2.586 -0.394) 2.762 3.871 ( -3.802 2.589 0.179) 4.603 4.046 ( 4.037 -10.604 1.804) 11.489 4.895 ( 0.194 -2.759 -9.677) 10.065 6.378 ( 5.053 -2.808 5.567) 8.026 7.214 ( 6.707 -35.744 0.168) 36.368 10.027 ( 1.228 -1.314 -0.351) 1.832 12.412 ( 0.480 0.855 0.153) 0.992 ======================= Grid point 67 (35/84) ======================= q-point: ( 0.09 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.424 ( -0.000 10.475 -0.000) 10.475 0.466 ( -0.000 12.600 -0.000) 12.600 1.046 ( -0.000 21.060 -0.000) 21.060 1.248 ( -0.000 0.212 -0.000) 0.212 1.264 ( 0.000 -0.858 0.000) 0.858 1.303 ( -0.000 0.447 -0.000) 0.447 1.997 ( -0.000 13.125 -0.000) 13.125 2.127 ( 0.000 -6.700 0.000) 6.700 2.368 ( -0.000 2.296 -0.000) 2.296 2.528 ( -0.000 0.937 -0.000) 0.937 2.561 ( -0.000 3.115 -0.000) 3.115 2.610 ( -0.000 0.850 -0.000) 0.850 2.878 ( -0.000 9.582 -0.000) 9.582 3.298 ( -0.000 5.625 -0.000) 5.625 3.410 ( -0.000 1.878 -0.000) 1.878 4.576 ( -0.000 1.282 -0.000) 1.282 5.331 ( 0.000 -5.940 0.000) 5.940 8.729 ( 0.000 -30.783 0.000) 30.783 9.879 ( -0.000 0.879 -0.000) 0.879 10.318 ( 0.000 -0.174 0.000) 0.174 11.583 ( -0.000 3.540 -0.000) 3.540 ======================= Grid point 68 (36/84) ======================= q-point: ( 0.09 -0.09 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.713 ( -0.073 11.247 -0.000) 11.247 0.757 ( 9.485 7.774 0.000) 12.264 1.204 ( -3.288 -2.816 -0.000) 4.329 1.330 ( 1.939 1.181 0.000) 2.270 1.363 ( 11.460 2.498 0.000) 11.729 1.415 ( 2.285 9.456 -0.000) 9.729 2.030 ( 2.169 -5.358 0.000) 5.780 2.143 ( -2.929 7.563 -0.000) 8.110 2.358 ( -4.890 2.359 -0.000) 5.429 2.544 ( -0.204 0.345 -0.000) 0.401 2.606 ( 0.602 1.505 -0.000) 1.621 2.806 ( 10.997 4.418 0.000) 11.851 3.090 ( -3.233 11.509 -0.000) 11.954 3.411 ( -3.084 5.235 -0.000) 6.075 3.445 ( 5.304 3.370 0.000) 6.285 4.578 ( -3.910 1.964 -0.000) 4.375 5.193 ( -0.081 -8.390 0.000) 8.390 8.012 ( -6.953 -32.874 0.000) 33.601 9.908 ( 0.144 1.855 -0.000) 1.861 9.919 ( -33.089 -2.288 -0.000) 33.168 11.868 ( 18.003 0.708 0.000) 18.017 ======================= Grid point 69 (37/84) ======================= q-point: ( 0.09 -0.09 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.859 ( -3.513 6.246 -0.000) 7.166 1.012 ( 4.276 5.023 -0.000) 6.597 1.042 ( -5.390 -4.018 -0.000) 6.723 1.427 ( 2.596 3.717 -0.000) 4.534 1.520 ( -3.761 2.946 -0.000) 4.778 1.709 ( 19.283 0.968 0.000) 19.307 1.969 ( 0.770 -4.824 0.000) 4.885 2.225 ( 0.500 2.602 -0.000) 2.650 2.317 ( -2.687 2.225 -0.000) 3.489 2.523 ( -1.378 -0.910 -0.000) 1.652 2.668 ( 1.605 2.084 -0.000) 2.630 3.081 ( -0.353 1.876 -0.000) 1.909 3.134 ( 3.996 5.915 -0.000) 7.138 3.590 ( 2.069 10.824 -0.000) 11.020 3.609 ( 6.599 0.923 0.000) 6.664 4.475 ( -10.010 1.262 -0.000) 10.089 5.004 ( -1.647 -8.734 0.000) 8.888 7.252 ( -8.014 -28.071 0.000) 29.193 9.065 ( -44.729 -5.105 -0.000) 45.019 9.953 ( -0.084 2.515 -0.000) 2.517 12.180 ( 12.602 -0.315 0.000) 12.606 ======================= Grid point 70 (38/84) ======================= q-point: ( 0.09 -0.09 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.777 ( -8.324 -2.417 -0.000) 8.668 0.880 ( -6.240 -1.213 -0.000) 6.357 1.155 ( 2.430 3.548 -0.000) 4.300 1.439 ( -4.429 -1.429 -0.000) 4.654 1.544 ( 0.605 4.286 -0.000) 4.328 1.890 ( 0.459 -3.077 0.000) 3.111 2.111 ( 16.685 3.361 0.000) 17.020 2.243 ( 0.692 -1.605 0.000) 1.748 2.343 ( 1.126 1.227 -0.000) 1.665 2.460 ( -2.029 -1.792 -0.000) 2.708 2.704 ( -0.779 0.274 -0.000) 0.826 2.988 ( -7.827 1.289 -0.000) 7.932 3.439 ( 14.697 1.540 0.000) 14.778 3.725 ( 5.030 -0.727 0.000) 5.082 3.806 ( 2.777 5.075 -0.000) 5.785 4.262 ( -13.863 2.161 -0.000) 14.031 4.820 ( -2.417 -5.212 0.000) 5.745 6.674 ( -5.455 -15.541 0.000) 16.470 8.055 ( -47.194 -3.586 -0.000) 47.330 9.995 ( -0.790 2.459 -0.000) 2.583 12.350 ( 5.420 0.117 0.000) 5.421 ======================= Grid point 71 (39/84) ======================= q-point: ( 0.09 -0.09 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.495 ( -11.608 -2.739 -0.000) 11.927 0.760 ( -4.242 0.726 -0.000) 4.304 1.251 ( 0.381 3.238 -0.000) 3.261 1.337 ( -1.779 -2.101 0.000) 2.753 1.611 ( -0.970 2.911 -0.000) 3.068 1.876 ( 1.663 -1.368 0.000) 2.153 2.207 ( 0.613 -1.980 0.000) 2.073 2.381 ( 0.673 0.049 0.000) 0.675 2.396 ( -0.347 -1.335 0.000) 1.380 2.478 ( 11.144 4.627 0.000) 12.067 2.673 ( -3.833 1.712 -0.000) 4.198 2.822 ( -1.532 -8.016 0.000) 8.161 3.715 ( 11.309 -0.751 0.000) 11.334 3.782 ( 2.537 -1.013 0.000) 2.732 3.873 ( 2.710 -3.675 0.000) 4.566 4.077 ( -11.777 6.076 -0.000) 13.252 4.718 ( -1.683 -1.027 -0.000) 1.972 6.486 ( -1.910 2.740 -0.000) 3.341 7.218 ( -35.835 6.374 -0.000) 36.398 10.016 ( -1.527 2.047 -0.000) 2.554 12.414 ( 0.790 0.660 0.000) 1.030 ======================= Grid point 78 (40/84) ======================= q-point: (-0.56 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.011 ( 0.000 -5.265 -1.429) 5.456 1.112 ( 0.000 -1.620 -0.106) 1.624 1.118 ( -0.000 4.828 0.072) 4.829 1.193 ( -0.000 -0.238 1.002) 1.030 1.434 ( 0.000 2.866 -3.761) 4.729 1.728 ( -0.000 -3.588 4.884) 6.060 1.822 ( -0.000 0.656 0.954) 1.158 2.165 ( 0.000 -1.227 -6.654) 6.767 2.427 ( 0.000 -1.833 0.337) 1.864 2.500 ( -0.000 -1.185 1.558) 1.957 2.786 ( 0.000 -0.047 -0.331) 0.334 2.826 ( 0.000 -1.088 0.368) 1.148 3.450 ( 0.000 -0.352 -0.106) 0.367 3.494 ( 0.000 -0.685 0.074) 0.689 3.549 ( 0.000 -6.040 1.331) 6.185 4.716 ( 0.000 0.923 -2.090) 2.285 5.113 ( -0.000 -0.760 9.970) 9.999 6.565 ( 0.000 2.723 -2.880) 3.964 10.129 ( -0.000 3.158 -0.423) 3.186 10.310 ( -0.000 0.056 -0.006) 0.056 11.647 ( -0.000 2.191 -0.745) 2.314 ======================= Grid point 79 (41/84) ======================= q-point: (-0.56 -0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.981 ( 5.001 -4.850 -2.382) 7.363 1.012 ( -3.219 -1.863 -2.176) 4.309 1.139 ( -4.172 0.119 -0.439) 4.197 1.346 ( 12.363 3.088 -1.608) 12.844 1.441 ( 1.137 -5.284 -1.437) 5.592 1.742 ( 5.128 0.639 4.661) 6.959 1.832 ( -0.967 1.836 3.476) 4.048 2.075 ( -2.094 -3.856 -7.496) 8.686 2.309 ( -4.668 -4.065 0.256) 6.195 2.469 ( 0.187 -3.080 2.506) 3.975 2.758 ( -0.689 -4.870 1.916) 5.279 2.884 ( 10.173 -1.503 -1.493) 10.391 3.246 ( -8.722 -6.838 1.304) 11.159 3.490 ( 4.703 -1.460 0.191) 4.928 3.539 ( 3.991 -6.680 0.161) 7.783 4.662 ( -2.772 -3.654 -0.286) 4.596 5.069 ( -2.834 0.626 6.983) 7.562 6.805 ( -1.803 22.780 5.081) 23.410 9.893 ( -36.419 1.422 -0.263) 36.448 10.193 ( -1.614 4.594 -3.160) 5.805 11.926 ( 17.049 2.323 -1.316) 17.257 ======================= Grid point 80 (42/84) ======================= q-point: (-0.56 -0.11 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.916 ( -2.488 0.850 -4.007) 4.793 0.981 ( -2.962 -1.279 -2.353) 3.993 1.086 ( 1.569 -0.490 -0.132) 1.649 1.318 ( 0.845 -5.485 0.703) 5.594 1.688 ( 12.429 2.030 -1.013) 12.634 1.785 ( 1.154 -1.744 -2.706) 3.420 1.961 ( 6.132 2.333 7.652) 10.080 1.983 ( 2.259 -3.906 -4.211) 6.171 2.137 ( -0.646 -6.962 -0.758) 7.032 2.369 ( -0.034 -7.602 0.240) 7.605 2.613 ( -0.861 -5.514 6.275) 8.398 3.014 ( -5.414 -0.705 -1.269) 5.605 3.108 ( 14.137 -0.521 -0.788) 14.168 3.388 ( -0.108 -12.097 -0.742) 12.120 3.550 ( 5.781 -3.725 0.646) 6.907 4.535 ( 0.637 -4.942 0.768) 5.042 5.046 ( -5.178 4.777 7.069) 9.980 7.267 ( -8.978 28.865 5.564) 30.737 9.217 ( -36.679 10.647 -0.066) 38.193 10.237 ( -3.668 4.944 -4.566) 7.665 12.224 ( 10.764 -2.020 -0.951) 10.993 ======================= Grid point 86 (43/84) ======================= q-point: ( 0.44 -0.11 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.791 ( -0.358 0.358 3.038) 3.080 0.943 ( 2.975 -2.975 -3.417) 5.420 1.074 ( -1.490 1.490 2.915) 3.597 1.360 ( -1.452 1.452 -1.340) 2.452 1.604 ( -1.547 1.547 9.614) 9.860 1.920 ( -5.095 5.095 -3.726) 8.112 2.011 ( -1.132 1.132 -2.513) 2.979 2.123 ( 1.024 -1.024 -1.751) 2.272 2.254 ( -5.119 5.119 -0.305) 7.245 2.422 ( -2.809 2.809 -4.084) 5.698 2.730 ( -2.265 2.265 -1.967) 3.759 2.882 ( 3.458 -3.458 1.288) 5.056 3.370 ( -7.866 7.866 0.005) 11.124 3.375 ( -7.759 7.759 1.813) 11.122 3.670 ( -4.330 4.330 -0.620) 6.155 4.392 ( 6.123 -6.123 3.504) 9.342 5.114 ( 3.595 -3.595 -0.061) 5.085 7.278 ( 17.898 -17.898 -15.813) 29.845 8.583 ( 26.684 -26.684 -0.053) 37.736 10.036 ( 1.137 -1.137 7.011) 7.193 12.330 ( -3.669 3.669 1.221) 5.330 ======================= Grid point 89 (44/84) ======================= q-point: (-0.21 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.322 ( 0.000 -7.136 -7.326) 10.227 0.476 ( 0.000 -12.707 -8.598) 15.342 0.865 ( 0.000 -11.901 -23.267) 26.134 1.240 ( -0.000 0.048 1.716) 1.717 1.279 ( 0.000 0.003 -1.808) 1.808 1.282 ( 0.000 -2.366 0.328) 2.389 1.583 ( 0.000 -19.748 7.057) 20.971 2.170 ( -0.000 5.451 5.697) 7.885 2.248 ( -0.000 -1.847 5.073) 5.398 2.375 ( -0.000 1.770 10.679) 10.825 2.583 ( 0.000 -1.419 -4.089) 4.328 2.599 ( 0.000 -1.573 0.010) 1.573 2.810 ( 0.000 -2.832 -1.946) 3.436 3.180 ( 0.000 -5.428 0.361) 5.440 3.376 ( 0.000 -1.122 0.312) 1.164 3.924 ( -0.000 -33.756 24.480) 41.698 5.438 ( -0.000 5.319 -1.030) 5.417 9.074 ( -0.000 35.566 -2.061) 35.626 10.318 ( 0.000 4.323 -13.591) 14.262 10.321 ( -0.000 0.101 0.006) 0.101 11.510 ( 0.000 -8.076 3.698) 8.883 ======================= Grid point 93 (45/84) ======================= q-point: (-0.21 -0.12 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.796 ( -0.223 -3.955 -0.710) 4.025 0.876 ( -2.782 -6.627 3.819) 8.139 1.123 ( 2.874 2.769 -2.980) 4.980 1.385 ( 0.864 -0.995 1.690) 2.143 1.635 ( 1.708 -0.539 -9.198) 9.371 1.924 ( -1.585 8.400 2.867) 9.016 2.078 ( 3.243 -1.715 2.359) 4.362 2.100 ( -1.086 -0.405 3.992) 4.157 2.302 ( 0.787 10.495 1.025) 10.575 2.492 ( 2.668 0.194 -0.318) 2.694 2.745 ( -1.006 0.673 -0.753) 1.425 2.901 ( 4.861 -8.329 1.363) 9.740 3.404 ( 1.909 14.955 -0.570) 15.087 3.635 ( 11.484 2.031 -0.465) 11.671 3.725 ( 1.503 5.106 0.339) 5.334 4.290 ( -3.814 -10.773 -2.493) 11.697 5.037 ( -3.883 -3.162 -3.996) 6.406 6.871 ( -21.990 -8.075 13.800) 27.189 8.201 ( -12.749 -41.495 0.179) 43.410 10.023 ( -0.155 -0.961 -4.504) 4.608 12.359 ( 0.008 4.872 -0.755) 4.930 ======================= Grid point 94 (46/84) ======================= q-point: (-0.21 -0.12 0.58) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.628 ( -4.411 -7.599 -2.477) 9.129 0.709 ( -1.001 -5.953 4.603) 7.591 1.216 ( 2.488 1.252 -2.242) 3.575 1.342 ( -1.637 -1.613 2.274) 3.233 1.649 ( 1.486 -0.939 -6.712) 6.938 1.977 ( -1.156 2.214 -4.940) 5.536 2.042 ( -1.809 -1.088 9.211) 9.450 2.167 ( 2.767 2.019 8.649) 9.302 2.510 ( 0.066 -0.044 -2.759) 2.760 2.555 ( 2.128 9.949 -5.405) 11.521 2.664 ( -1.515 -3.285 0.301) 3.630 2.878 ( 1.229 -2.620 1.730) 3.372 3.707 ( 1.130 11.974 -0.047) 12.027 3.798 ( -0.095 2.914 0.552) 2.967 3.864 ( 4.458 2.489 -0.413) 5.122 4.016 ( -1.043 -10.416 -0.670) 10.490 4.911 ( -1.978 -3.213 -8.073) 8.912 6.426 ( -9.871 -4.257 9.108) 14.090 7.216 ( -6.745 -35.841 0.291) 36.471 10.011 ( 0.419 -0.767 -1.634) 1.853 12.409 ( -0.106 0.986 -0.132) 1.001 ======================= Grid point 95 (47/84) ======================= q-point: ( 0.79 -0.12 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.454 ( 2.294 -2.294 -8.299) 8.911 0.638 ( 2.320 -2.320 5.238) 6.180 1.259 ( 1.339 -1.339 -2.218) 2.917 1.300 ( -0.858 0.858 2.624) 2.891 1.656 ( 1.235 -1.235 -4.453) 4.784 1.991 ( -1.049 1.049 -7.262) 7.412 2.009 ( -0.367 0.367 9.489) 9.503 2.218 ( -0.252 0.252 10.469) 10.475 2.503 ( -0.217 0.217 -3.962) 3.973 2.594 ( 2.028 -2.028 0.031) 2.869 2.736 ( -0.141 0.141 -7.355) 7.357 2.830 ( -4.046 4.046 3.758) 6.845 3.815 ( -0.886 0.886 -0.404) 1.317 3.858 ( -0.804 0.804 0.248) 1.164 3.909 ( 1.879 -1.879 -0.003) 2.657 3.916 ( -2.295 2.295 0.751) 3.332 4.856 ( 0.991 -0.991 -9.098) 9.205 6.317 ( 2.784 -2.784 7.195) 8.202 6.735 ( 11.856 -11.856 0.006) 16.768 10.007 ( 0.648 -0.648 -0.725) 1.169 12.414 ( 0.209 -0.209 0.057) 0.301 ======================= Grid point 100 (48/84) ======================= q-point: ( 0.14 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.623 ( -0.000 9.798 -0.000) 9.798 0.715 ( -0.000 12.655 -0.000) 12.655 1.242 ( 0.000 -0.967 0.000) 0.967 1.244 ( 0.000 -1.163 0.000) 1.163 1.303 ( 0.000 -0.439 0.000) 0.439 1.403 ( -0.000 15.601 -0.000) 15.601 2.007 ( 0.000 -5.359 0.000) 5.359 2.182 ( -0.000 4.925 -0.000) 4.925 2.414 ( -0.000 2.217 -0.000) 2.217 2.544 ( -0.000 0.572 -0.000) 0.572 2.630 ( -0.000 3.800 -0.000) 3.800 2.655 ( -0.000 3.729 -0.000) 3.729 3.123 ( -0.000 14.874 -0.000) 14.874 3.387 ( -0.000 3.335 -0.000) 3.335 3.449 ( -0.000 1.943 -0.000) 1.943 4.618 ( -0.000 3.030 -0.000) 3.030 5.191 ( 0.000 -8.267 0.000) 8.267 8.083 ( 0.000 -34.144 0.000) 34.144 9.906 ( -0.000 1.945 -0.000) 1.945 10.314 ( 0.000 -0.179 0.000) 0.179 11.624 ( -0.000 0.692 -0.000) 0.692 ======================= Grid point 101 (49/84) ======================= q-point: ( 0.14 -0.14 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.904 ( 6.874 7.044 -0.000) 9.842 0.921 ( -2.603 9.670 -0.000) 10.015 1.144 ( -5.060 -3.233 -0.000) 6.005 1.346 ( 14.172 -1.523 0.000) 14.254 1.361 ( 4.066 2.308 0.000) 4.675 1.609 ( -3.634 7.284 -0.000) 8.140 1.939 ( 1.680 -4.018 0.000) 4.355 2.219 ( 0.166 1.244 -0.000) 1.255 2.396 ( -4.412 1.419 -0.000) 4.635 2.542 ( -0.530 -0.618 0.000) 0.814 2.662 ( -1.011 3.836 -0.000) 3.967 2.872 ( 10.130 2.639 0.000) 10.468 3.293 ( -8.615 7.356 -0.000) 11.328 3.488 ( 5.222 1.213 0.000) 5.361 3.541 ( 3.104 7.841 -0.000) 8.433 4.633 ( -5.809 3.559 -0.000) 6.813 5.020 ( -0.214 -8.852 0.000) 8.854 7.384 ( -5.066 -30.199 0.000) 30.621 9.885 ( -36.609 -1.228 -0.000) 36.630 9.955 ( -0.125 3.030 -0.000) 3.033 11.865 ( 18.273 -0.618 0.000) 18.283 ======================= Grid point 102 (50/84) ======================= q-point: ( 0.14 -0.14 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.932 ( -7.825 -0.367 -0.000) 7.833 0.995 ( -5.050 0.761 -0.000) 5.107 1.094 ( 3.592 3.286 0.000) 4.868 1.514 ( 2.744 5.098 -0.000) 5.790 1.544 ( -5.293 -0.299 -0.000) 5.302 1.732 ( 20.406 1.172 0.000) 20.440 1.881 ( 0.527 -4.128 0.000) 4.162 2.235 ( 0.231 -0.742 0.000) 0.777 2.347 ( -1.858 0.783 -0.000) 2.017 2.496 ( -1.543 -1.873 0.000) 2.427 2.716 ( -0.720 2.374 -0.000) 2.481 3.122 ( 5.537 2.329 0.000) 6.007 3.203 ( -1.829 0.489 -0.000) 1.894 3.614 ( 6.133 -0.158 0.000) 6.135 3.745 ( 3.494 4.171 -0.000) 5.441 4.523 ( -12.159 3.686 -0.000) 12.705 4.856 ( -1.268 -5.797 0.000) 5.934 6.784 ( -5.478 -18.435 0.000) 19.231 9.003 ( -48.155 -1.482 -0.000) 48.177 10.011 ( -0.854 3.429 -0.000) 3.533 12.175 ( 12.785 0.182 0.000) 12.786 ======================= Grid point 103 (51/84) ======================= q-point: ( 0.14 -0.14 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.721 ( -10.523 -2.401 -0.000) 10.793 0.871 ( -7.195 0.030 -0.000) 7.195 1.210 ( 3.282 1.882 0.000) 3.783 1.408 ( -4.935 -1.589 -0.000) 5.185 1.628 ( -0.589 4.141 -0.000) 4.183 1.838 ( 2.040 -2.252 0.000) 3.039 2.161 ( 15.772 -0.610 0.000) 15.784 2.212 ( 3.356 1.083 0.000) 3.526 2.352 ( 1.450 -0.618 0.000) 1.577 2.423 ( -1.705 -1.748 0.000) 2.442 2.721 ( -1.553 0.823 -0.000) 1.758 2.943 ( -9.186 -5.690 -0.000) 10.806 3.454 ( 14.685 -0.082 0.000) 14.685 3.711 ( 4.566 -0.718 0.000) 4.622 3.815 ( 3.266 -3.916 0.000) 5.099 4.344 ( -14.670 6.261 -0.000) 15.950 4.751 ( -1.501 -2.400 0.000) 2.831 6.528 ( -2.483 1.195 -0.000) 2.756 8.051 ( -47.391 3.293 -0.000) 47.505 10.050 ( -1.881 3.182 -0.000) 3.696 12.363 ( 5.121 1.177 0.000) 5.254 ======================= Grid point 104 (52/84) ======================= q-point: ( 0.14 0.86 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.533 ( -6.671 6.671 -0.000) 9.435 0.796 ( -2.952 2.952 -0.000) 4.175 1.283 ( 1.752 -1.752 0.000) 2.478 1.323 ( -2.253 2.253 -0.000) 3.186 1.662 ( -2.290 2.290 -0.000) 3.239 1.844 ( 1.913 -1.913 0.000) 2.705 2.165 ( 2.153 -2.153 0.000) 3.044 2.357 ( 2.390 -2.390 0.000) 3.381 2.390 ( -0.600 0.600 -0.000) 0.849 2.561 ( 1.675 -1.675 0.000) 2.369 2.604 ( 8.499 -8.499 0.000) 12.019 2.732 ( -4.432 4.432 -0.000) 6.268 3.658 ( 6.799 -6.799 0.000) 9.616 3.752 ( 6.239 -6.239 0.000) 8.823 3.753 ( 2.228 -2.228 0.000) 3.151 4.251 ( -11.499 11.499 -0.000) 16.263 4.708 ( 0.364 -0.364 0.000) 0.515 6.602 ( -6.519 6.519 -0.000) 9.219 7.522 ( -25.809 25.809 -0.000) 36.499 10.062 ( -2.673 2.673 -0.000) 3.780 12.424 ( 0.146 -0.146 0.000) 0.206 ======================= Grid point 112 (53/84) ======================= q-point: (-0.52 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.888 ( 0.000 -6.931 -2.596) 7.402 1.063 ( 0.000 -3.011 -3.677) 4.753 1.177 ( -0.000 0.282 1.408) 1.436 1.222 ( -0.000 3.677 -0.094) 3.678 1.432 ( 0.000 -3.429 -3.930) 5.216 1.693 ( -0.000 0.076 4.486) 4.487 1.843 ( -0.000 1.451 3.633) 3.912 2.099 ( 0.000 -4.915 -8.321) 9.664 2.373 ( 0.000 -3.610 1.349) 3.854 2.461 ( -0.000 -3.507 3.142) 4.709 2.768 ( 0.000 -5.059 1.209) 5.201 2.771 ( 0.000 -1.388 -1.216) 1.846 3.361 ( 0.000 -11.003 1.365) 11.088 3.440 ( 0.000 -1.795 0.144) 1.801 3.471 ( 0.000 -1.582 0.244) 1.601 4.687 ( 0.000 -6.007 1.786) 6.267 5.100 ( -0.000 1.243 4.881) 5.037 6.823 ( -0.000 23.016 5.744) 23.722 10.207 ( 0.000 4.867 -3.398) 5.936 10.312 ( -0.000 0.132 -0.015) 0.133 11.702 ( 0.000 2.885 -1.701) 3.349 ======================= Grid point 113 (54/84) ======================= q-point: (-0.52 -0.15 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.872 ( 8.935 -5.954 -3.806) 11.391 0.977 ( -1.859 -2.167 -6.959) 7.522 1.140 ( -3.585 0.233 1.890) 4.060 1.317 ( -0.586 -6.736 0.994) 6.834 1.406 ( 12.212 2.768 -1.468) 12.607 1.735 ( 3.424 -1.704 -1.057) 3.967 1.879 ( 1.135 2.395 2.792) 3.849 1.997 ( -0.964 -3.588 -3.995) 5.456 2.201 ( -5.156 -7.440 2.102) 9.293 2.364 ( 0.893 -7.926 2.451) 8.344 2.631 ( -0.826 -6.506 5.205) 8.373 2.851 ( 10.583 -1.856 -1.605) 10.863 3.113 ( -3.579 -6.246 -0.736) 7.236 3.410 ( -1.857 -6.176 0.026) 6.449 3.441 ( 4.763 -3.658 0.288) 6.013 4.491 ( 2.989 -13.293 6.592) 15.136 5.144 ( -4.046 6.366 2.143) 7.842 7.389 ( -3.866 35.711 6.268) 36.462 9.928 ( -32.921 2.203 -0.324) 32.996 10.299 ( -2.480 6.327 -5.263) 8.595 11.945 ( 16.391 -1.199 -0.997) 16.465 ======================= Grid point 114 (55/84) ======================= q-point: (-0.52 -0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.916 ( 1.138 -1.138 -8.158) 8.315 0.924 ( 4.720 -4.720 -4.767) 8.202 1.115 ( -2.613 2.613 3.080) 4.810 1.215 ( 3.955 -3.955 2.648) 6.188 1.718 ( 3.674 -3.674 -4.497) 6.871 1.727 ( 4.425 -4.425 -2.389) 6.699 1.853 ( 6.688 -6.688 -9.392) 13.329 1.959 ( 3.541 -3.541 6.729) 8.389 2.027 ( -0.357 0.357 9.691) 9.704 2.252 ( 3.045 -3.045 -0.596) 4.347 2.554 ( 1.300 -1.300 7.064) 7.299 2.974 ( 4.094 -4.094 -3.769) 6.908 3.090 ( 6.535 -6.535 -0.178) 9.243 3.211 ( -0.218 0.218 0.407) 0.510 3.456 ( 5.628 -5.628 0.493) 7.974 4.383 ( 10.020 -10.020 7.508) 16.037 5.168 ( -6.830 6.830 2.295) 9.928 7.803 ( -23.866 23.866 3.861) 33.971 9.511 ( -20.096 20.096 0.092) 28.420 10.341 ( -5.466 5.466 -5.926) 9.740 12.114 ( 9.724 -9.724 -0.000) 13.752 ======================= Grid point 123 (56/84) ======================= q-point: (-0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.241 ( -0.000 -0.000 -9.895) 9.895 0.241 ( -0.000 -0.000 -9.895) 9.895 0.758 ( -0.000 -0.000 -31.683) 31.683 1.240 ( 0.000 0.000 1.431) 1.431 1.240 ( 0.000 0.000 1.431) 1.431 1.279 ( -0.000 -0.000 -1.628) 1.628 1.279 ( -0.000 -0.000 -1.628) 1.628 2.229 ( 0.000 0.000 5.302) 5.302 2.229 ( 0.000 0.000 5.302) 5.302 2.417 ( 0.000 0.000 13.268) 13.268 2.569 ( -0.000 -0.000 -4.216) 4.216 2.569 ( -0.000 -0.000 -4.216) 4.216 2.808 ( 0.000 0.000 3.612) 3.612 3.120 ( 0.000 0.000 0.496) 0.496 3.364 ( 0.000 0.000 0.291) 0.291 3.364 ( 0.000 0.000 0.291) 0.291 5.499 ( -0.000 -0.000 -0.629) 0.629 9.595 ( -0.000 -0.000 -12.777) 12.777 10.322 ( 0.000 0.000 0.011) 0.011 10.322 ( 0.000 0.000 0.011) 0.011 11.394 ( 0.000 0.000 9.407) 9.407 ======================= Grid point 127 (57/84) ======================= q-point: (-0.17 -0.17 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.718 ( -4.324 -4.324 -1.121) 6.216 0.761 ( -4.540 -4.540 5.428) 8.408 1.170 ( 2.215 2.215 -3.006) 4.341 1.367 ( -0.944 -0.944 2.223) 2.593 1.632 ( 0.289 0.289 -8.274) 8.284 1.997 ( -0.461 -0.461 -4.487) 4.534 2.076 ( -1.536 -1.536 8.427) 8.703 2.097 ( 3.843 3.843 8.647) 10.213 2.481 ( 6.117 6.117 -5.718) 10.369 2.501 ( 0.839 0.839 -1.300) 1.760 2.724 ( -3.928 -3.928 -0.056) 5.556 2.826 ( 2.047 2.047 3.034) 4.193 3.675 ( 6.759 6.759 -0.803) 9.593 3.675 ( 7.191 7.191 0.225) 10.171 3.801 ( 2.469 2.469 0.398) 3.515 4.101 ( -7.696 -7.696 -2.315) 11.127 4.968 ( -3.579 -3.579 -5.632) 7.572 6.674 ( -12.487 -12.487 11.851) 21.268 7.522 ( -25.841 -25.841 -0.007) 36.544 10.010 ( -0.353 -0.353 -3.029) 3.070 12.407 ( 0.691 0.691 -0.433) 1.069 ======================= Grid point 128 (58/84) ======================= q-point: (-0.17 -0.17 0.62) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.491 ( -5.456 -5.456 -6.403) 10.026 0.632 ( -1.791 -1.791 6.019) 6.530 1.235 ( 0.978 0.978 -2.497) 2.854 1.319 ( -0.990 -0.990 2.558) 2.916 1.641 ( 0.199 0.199 -5.187) 5.195 1.997 ( 0.267 0.267 -5.604) 5.617 2.023 ( -0.909 -0.909 8.062) 8.164 2.206 ( 1.537 1.537 10.410) 10.635 2.507 ( -0.159 -0.159 -3.635) 3.642 2.590 ( -1.570 -1.570 -0.481) 2.272 2.703 ( 3.252 3.252 -6.830) 8.234 2.869 ( 0.319 0.319 3.801) 3.827 3.831 ( 1.229 1.229 0.982) 1.996 3.852 ( -2.193 -2.193 -0.144) 3.104 3.892 ( 2.102 2.102 -1.294) 3.242 3.912 ( 2.056 2.056 0.166) 2.912 4.861 ( -1.555 -1.555 -8.558) 8.836 6.334 ( -4.535 -4.535 8.487) 10.638 6.735 ( -11.844 -11.844 -0.006) 16.749 10.002 ( -0.098 -0.098 -1.153) 1.161 12.413 ( -0.087 -0.087 -0.035) 0.127 ======================= Grid point 134 (59/84) ======================= q-point: ( 0.18 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.806 ( -0.000 8.838 -0.000) 8.838 0.949 ( -0.000 10.684 -0.000) 10.684 1.208 ( 0.000 -2.521 0.000) 2.521 1.220 ( 0.000 -1.291 0.000) 1.291 1.294 ( -0.000 0.075 -0.000) 0.075 1.649 ( -0.000 8.980 -0.000) 8.980 1.920 ( 0.000 -3.538 0.000) 3.538 2.218 ( -0.000 0.212 -0.000) 0.212 2.448 ( -0.000 1.170 -0.000) 1.170 2.546 ( 0.000 -0.548 0.000) 0.548 2.703 ( -0.000 3.484 -0.000) 3.484 2.737 ( -0.000 4.121 -0.000) 4.121 3.409 ( -0.000 12.890 -0.000) 12.890 3.431 ( -0.000 1.354 -0.000) 1.354 3.482 ( -0.000 1.341 -0.000) 1.341 4.691 ( -0.000 4.362 -0.000) 4.362 5.020 ( 0.000 -8.660 0.000) 8.660 7.436 ( 0.000 -30.992 0.000) 30.992 9.957 ( -0.000 3.208 -0.000) 3.208 10.311 ( 0.000 -0.123 0.000) 0.123 11.622 ( 0.000 -0.555 0.000) 0.555 ======================= Grid point 135 (60/84) ======================= q-point: ( 0.18 -0.18 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.022 ( 3.739 4.725 -0.000) 6.025 1.069 ( -2.574 3.369 -0.000) 4.240 1.087 ( -7.733 -0.750 -0.000) 7.769 1.317 ( 16.985 -1.111 0.000) 17.022 1.432 ( 5.465 5.066 0.000) 7.452 1.677 ( -4.875 -0.427 -0.000) 4.893 1.869 ( 0.564 -3.195 0.000) 3.245 2.235 ( -0.196 1.037 -0.000) 1.055 2.409 ( -3.712 -0.256 -0.000) 3.721 2.517 ( -0.547 -1.952 0.000) 2.027 2.735 ( -1.201 3.159 -0.000) 3.379 2.914 ( 9.411 1.558 0.000) 9.539 3.369 ( -8.944 0.913 -0.000) 8.991 3.501 ( 4.875 0.302 0.000) 4.885 3.664 ( 4.921 3.102 0.000) 5.817 4.715 ( -6.985 4.756 -0.000) 8.450 4.871 ( -0.427 -5.802 0.000) 5.818 6.876 ( -3.561 -20.612 0.000) 20.918 9.870 ( -38.093 -0.273 -0.000) 38.094 10.026 ( -0.552 4.117 -0.000) 4.154 11.860 ( 18.105 0.434 0.000) 18.110 ======================= Grid point 136 (61/84) ======================= q-point: ( 0.18 -0.18 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.896 ( -7.764 -1.691 -0.000) 7.946 1.026 ( -7.644 1.102 -0.000) 7.723 1.137 ( 3.867 1.107 0.000) 4.023 1.511 ( -5.066 -3.025 -0.000) 5.901 1.619 ( 2.021 5.319 -0.000) 5.690 1.752 ( 22.512 0.815 0.000) 22.527 1.808 ( 0.630 -3.210 0.000) 3.271 2.217 ( -1.327 -0.925 -0.000) 1.618 2.342 ( -0.731 -1.630 0.000) 1.786 2.454 ( -1.308 -2.219 0.000) 2.575 2.748 ( -1.329 0.441 -0.000) 1.400 3.139 ( -9.794 -3.807 -0.000) 10.507 3.168 ( 13.364 -0.781 0.000) 13.387 3.608 ( 5.744 -0.461 0.000) 5.763 3.742 ( 4.203 -4.045 0.000) 5.833 4.620 ( -12.776 6.217 -0.000) 14.208 4.774 ( -0.834 -3.474 0.000) 3.572 6.581 ( -2.715 -1.296 -0.000) 3.008 9.004 ( -48.430 1.661 -0.000) 48.459 10.086 ( -1.776 4.253 -0.000) 4.609 12.194 ( 12.403 1.758 0.000) 12.527 ======================= Grid point 137 (62/84) ======================= q-point: (-0.82 -0.18 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.714 ( -10.285 2.297 -0.000) 10.538 0.881 ( -6.057 1.092 -0.000) 6.155 1.225 ( 3.824 -0.462 0.000) 3.852 1.377 ( -2.855 -1.646 -0.000) 3.296 1.701 ( -1.669 3.295 -0.000) 3.693 1.800 ( 2.522 -1.645 0.000) 3.011 2.105 ( 7.099 -3.380 0.000) 7.862 2.273 ( 13.634 3.190 0.000) 14.002 2.307 ( 2.423 -3.736 0.000) 4.453 2.405 ( -0.824 -0.296 -0.000) 0.876 2.653 ( -2.796 -10.272 0.000) 10.646 2.857 ( -8.291 0.379 -0.000) 8.300 3.435 ( 14.061 -1.800 0.000) 14.176 3.672 ( 3.154 -10.109 0.000) 10.590 3.689 ( 4.284 -1.801 0.000) 4.647 4.506 ( -13.912 10.190 -0.000) 17.245 4.698 ( 0.716 -3.405 0.000) 3.479 6.698 ( -3.411 14.369 -0.000) 14.768 8.200 ( -41.579 12.703 -0.000) 43.477 10.119 ( -3.049 3.869 -0.000) 4.926 12.386 ( 4.339 0.768 0.000) 4.406 ======================= Grid point 147 (63/84) ======================= q-point: (-0.47 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.747 ( 0.000 -7.357 -3.708) 8.239 1.000 ( 0.000 -3.723 -8.256) 9.057 1.177 ( -0.000 -0.080 2.341) 2.342 1.286 ( -0.000 2.606 -1.093) 2.826 1.326 ( 0.000 -6.544 0.890) 6.604 1.694 ( 0.000 -1.201 -0.580) 1.333 1.873 ( -0.000 1.538 0.869) 1.767 2.007 ( 0.000 -3.639 -4.459) 5.756 2.292 ( 0.000 -4.465 2.224) 4.988 2.328 ( 0.000 -10.943 4.647) 11.888 2.642 ( -0.000 -6.600 4.658) 8.078 2.736 ( 0.000 -2.109 -1.845) 2.802 3.148 ( 0.000 -9.888 -0.799) 9.921 3.389 ( 0.000 -3.720 0.140) 3.723 3.435 ( 0.000 -2.001 0.329) 2.028 4.455 ( 0.000 -16.969 8.576) 19.013 5.186 ( -0.000 6.744 0.549) 6.766 7.426 ( -0.000 37.605 6.543) 38.170 10.315 ( -0.000 0.167 -0.014) 0.167 10.321 ( 0.000 6.738 -5.715) 8.835 11.729 ( 0.000 -1.001 -1.224) 1.581 ======================= Grid point 148 (64/84) ======================= q-point: (-0.47 -0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.758 ( 11.214 -5.456 -4.962) 13.421 0.897 ( 0.912 -7.191 -8.618) 11.261 1.151 ( -1.549 0.724 2.981) 3.436 1.200 ( -1.145 -4.179 2.310) 4.910 1.456 ( 12.935 2.208 -1.815) 13.247 1.664 ( 3.764 -5.423 -11.097) 12.912 1.849 ( -1.259 -14.290 -2.555) 14.571 1.937 ( -1.113 2.807 2.914) 4.196 2.062 ( -2.809 -2.292 9.687) 10.344 2.223 ( 0.819 -5.126 2.186) 5.633 2.543 ( -0.046 -2.638 6.982) 7.464 2.812 ( 10.068 -2.206 -2.318) 10.565 2.993 ( 1.968 -6.566 -1.687) 7.059 3.311 ( -6.219 -3.503 0.447) 7.152 3.348 ( 4.428 -5.487 0.399) 7.062 4.173 ( 10.354 -18.531 11.201) 24.001 5.285 ( -4.568 7.421 -0.149) 8.716 8.150 ( -11.311 40.517 1.639) 42.099 9.985 ( -25.927 3.997 -0.200) 26.234 10.436 ( -3.684 7.284 -6.690) 10.554 11.846 ( 16.430 -9.630 1.598) 19.111 ======================= Grid point 169 (65/84) ======================= q-point: ( 0.23 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.966 ( -0.000 7.342 -0.000) 7.342 1.094 ( -0.000 3.312 -0.000) 3.312 1.145 ( 0.000 -3.747 0.000) 3.747 1.195 ( 0.000 -1.229 0.000) 1.229 1.346 ( -0.000 6.048 -0.000) 6.048 1.730 ( 0.000 -0.897 0.000) 0.897 1.863 ( 0.000 -2.467 0.000) 2.467 2.239 ( -0.000 2.382 -0.000) 2.382 2.455 ( 0.000 -0.573 0.000) 0.573 2.520 ( 0.000 -2.159 0.000) 2.159 2.761 ( -0.000 2.270 -0.000) 2.270 2.802 ( -0.000 2.250 -0.000) 2.250 3.448 ( -0.000 0.507 -0.000) 0.507 3.498 ( -0.000 0.304 -0.000) 0.304 3.575 ( -0.000 3.156 -0.000) 3.156 4.785 ( -0.000 5.137 -0.000) 5.137 4.875 ( 0.000 -5.713 0.000) 5.713 6.912 ( 0.000 -21.452 0.000) 21.452 10.031 ( -0.000 4.370 -0.000) 4.370 10.310 ( 0.000 -0.032 0.000) 0.032 11.620 ( -0.000 0.715 -0.000) 0.715 ======================= Grid point 170 (66/84) ======================= q-point: ( 0.23 -0.23 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.036 ( -6.328 -1.621 -0.000) 6.533 1.069 ( 2.900 -0.235 0.000) 2.910 1.140 ( -3.749 1.645 -0.000) 4.094 1.320 ( 18.457 1.651 0.000) 18.531 1.551 ( 4.147 6.588 -0.000) 7.785 1.607 ( -3.288 -5.987 0.000) 6.830 1.812 ( -0.547 -2.679 0.000) 2.734 2.257 ( -2.474 0.711 -0.000) 2.574 2.381 ( -2.922 -2.692 -0.000) 3.973 2.469 ( -0.082 -2.894 0.000) 2.895 2.772 ( -1.061 0.268 -0.000) 1.095 2.928 ( 9.812 -0.287 0.000) 9.816 3.338 ( -9.553 -3.995 -0.000) 10.355 3.502 ( 4.583 -0.246 0.000) 4.590 3.646 ( 5.799 -4.253 0.000) 7.191 4.784 ( -0.282 -4.241 0.000) 4.250 4.821 ( -7.310 6.119 -0.000) 9.533 6.627 ( -1.834 -3.472 0.000) 3.927 9.875 ( -38.001 0.698 -0.000) 38.007 10.116 ( -1.100 5.071 -0.000) 5.189 11.888 ( 17.558 2.401 0.000) 17.722 ======================= Grid point 171 (67/84) ======================= q-point: (-0.77 -0.23 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.888 ( -7.477 1.178 -0.000) 7.569 1.033 ( -8.425 -0.134 -0.000) 8.426 1.137 ( 5.080 -1.141 0.000) 5.206 1.429 ( -2.325 -5.346 0.000) 5.830 1.713 ( 1.487 3.891 -0.000) 4.165 1.762 ( 0.276 -1.102 0.000) 1.136 1.766 ( 22.067 0.764 0.000) 22.080 2.197 ( -1.185 -1.506 0.000) 1.917 2.277 ( 0.316 -4.905 0.000) 4.915 2.416 ( -0.228 -1.698 0.000) 1.713 2.694 ( -1.602 -7.351 0.000) 7.524 3.036 ( -8.757 -3.603 -0.000) 9.469 3.156 ( 13.056 -1.440 0.000) 13.135 3.590 ( 5.590 -1.566 0.000) 5.805 3.610 ( 3.332 -9.049 0.000) 9.643 4.678 ( 1.315 -6.955 0.000) 7.078 4.767 ( -12.054 8.774 -0.000) 14.909 6.748 ( -1.949 17.884 -0.000) 17.990 9.070 ( -45.406 5.152 -0.000) 45.697 10.178 ( -2.851 5.098 -0.000) 5.841 12.233 ( 11.652 1.703 0.000) 11.776 ======================= Grid point 173 (68/84) ======================= q-point: ( 0.23 0.77 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.814 ( -7.199 7.199 -0.000) 10.181 0.921 ( -3.380 3.380 -0.000) 4.780 1.190 ( 3.225 -3.225 0.000) 4.560 1.341 ( 1.982 -1.982 0.000) 2.803 1.757 ( -2.408 2.408 -0.000) 3.405 1.771 ( 1.392 -1.392 0.000) 1.968 2.036 ( 4.791 -4.791 0.000) 6.775 2.225 ( 4.199 -4.199 0.000) 5.938 2.243 ( 9.764 -9.764 0.000) 13.808 2.398 ( 0.527 -0.527 0.000) 0.745 2.465 ( 2.713 -2.713 0.000) 3.836 2.920 ( -4.812 4.812 -0.000) 6.806 3.368 ( 7.572 -7.572 0.000) 10.708 3.459 ( 8.319 -8.319 0.000) 11.765 3.634 ( 3.888 -3.888 0.000) 5.498 4.614 ( 5.098 -5.098 0.000) 7.210 4.729 ( -12.034 12.034 -0.000) 17.018 7.000 ( -14.466 14.466 -0.000) 20.458 8.581 ( -26.615 26.615 -0.000) 37.639 10.200 ( -4.383 4.383 -0.000) 6.199 12.368 ( 3.277 -3.277 0.000) 4.635 ======================= Grid point 183 (69/84) ======================= q-point: (-0.42 -0.24 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.606 ( 0.000 -6.804 -4.987) 8.436 0.889 ( 0.000 -8.786 -8.743) 12.395 1.176 ( -0.000 -0.050 2.863) 2.863 1.210 ( 0.000 -4.215 1.818) 4.590 1.323 ( 0.000 1.255 -1.873) 2.254 1.620 ( 0.000 -5.953 -11.974) 13.372 1.860 ( 0.000 -11.001 0.942) 11.041 1.955 ( 0.000 1.761 -1.623) 2.395 2.111 ( -0.000 -5.236 10.672) 11.887 2.206 ( -0.000 -4.047 2.990) 5.032 2.549 ( -0.000 -2.771 7.054) 7.579 2.694 ( 0.000 -2.000 -2.241) 3.004 2.977 ( 0.000 -7.997 -2.112) 8.271 3.293 ( 0.000 -6.021 0.248) 6.026 3.397 ( 0.000 -1.815 0.330) 1.845 4.051 ( 0.000 -23.670 12.378) 26.711 5.332 ( -0.000 7.613 -0.833) 7.658 8.257 ( -0.000 46.501 0.899) 46.510 10.318 ( -0.000 0.151 -0.004) 0.151 10.465 ( 0.000 7.483 -7.517) 10.607 11.625 ( 0.000 -10.500 2.535) 10.802 ======================= Grid point 184 (70/84) ======================= q-point: (-0.42 -0.24 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.658 ( 7.895 -7.895 -5.773) 12.569 0.693 ( 8.974 -8.974 -6.280) 14.160 1.158 ( -0.628 0.628 0.556) 1.048 1.174 ( -0.333 0.333 3.371) 3.403 1.469 ( 6.187 -6.187 -2.983) 9.244 1.512 ( 6.408 -6.408 -1.583) 9.200 1.585 ( 5.940 -5.940 -17.328) 19.256 2.017 ( -3.910 3.910 5.400) 7.729 2.066 ( -1.270 1.270 9.149) 9.324 2.160 ( 1.642 -1.642 3.365) 4.088 2.519 ( -0.085 0.085 7.159) 7.160 2.752 ( 4.928 -4.928 -3.137) 7.642 2.861 ( 5.381 -5.381 0.500) 7.626 3.228 ( 5.103 -5.103 0.229) 7.221 3.308 ( -2.236 2.236 0.492) 3.200 3.805 ( 17.569 -17.569 10.264) 26.883 5.411 ( -4.928 4.928 -0.823) 7.017 8.886 ( -31.220 31.220 -4.520) 44.382 10.115 ( -10.494 10.494 0.050) 14.841 10.557 ( -3.966 3.966 -7.736) 9.555 11.563 ( 18.064 -18.064 6.907) 26.464 ======================= Grid point 205 (71/84) ======================= q-point: ( 0.27 -0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.031 ( 0.000 -3.725 0.000) 3.725 1.111 ( 0.000 -0.173 0.000) 0.173 1.124 ( -0.000 4.640 -0.000) 4.640 1.172 ( 0.000 -1.030 0.000) 1.030 1.500 ( -0.000 8.400 -0.000) 8.400 1.642 ( 0.000 -7.119 0.000) 7.119 1.818 ( 0.000 -2.207 0.000) 2.207 2.289 ( -0.000 1.781 -0.000) 1.781 2.424 ( 0.000 -2.548 0.000) 2.548 2.461 ( 0.000 -3.839 0.000) 3.839 2.789 ( -0.000 0.609 -0.000) 0.609 2.816 ( 0.000 -1.072 0.000) 1.072 3.453 ( 0.000 -0.136 0.000) 0.136 3.493 ( 0.000 -0.815 0.000) 0.815 3.528 ( 0.000 -7.234 0.000) 7.234 4.787 ( 0.000 -4.536 0.000) 4.536 4.894 ( -0.000 6.074 -0.000) 6.074 6.646 ( 0.000 -4.339 0.000) 4.339 10.127 ( -0.000 5.385 -0.000) 5.385 10.310 ( -0.000 0.064 -0.000) 0.064 11.656 ( -0.000 2.988 -0.000) 2.988 ======================= Grid point 206 (72/84) ======================= q-point: (-0.73 -0.27 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.023 ( 6.780 -3.978 0.000) 7.861 1.023 ( -6.419 0.448 -0.000) 6.435 1.153 ( -2.912 -0.100 -0.000) 2.914 1.371 ( 15.562 2.891 0.000) 15.829 1.465 ( -1.232 -8.099 0.000) 8.192 1.665 ( 2.271 4.186 -0.000) 4.762 1.776 ( -0.877 -0.125 -0.000) 0.886 2.245 ( -3.050 -2.330 -0.000) 3.838 2.301 ( -2.672 -5.405 0.000) 6.029 2.408 ( 1.243 -3.326 0.000) 3.550 2.720 ( -1.173 -6.432 0.000) 6.538 2.903 ( 10.107 -1.827 0.000) 10.271 3.229 ( -8.588 -6.196 -0.000) 10.590 3.486 ( 4.499 -1.521 0.000) 4.749 3.536 ( 4.275 -6.253 0.000) 7.575 4.651 ( 1.207 -10.245 0.000) 10.316 4.956 ( -6.888 7.772 -0.000) 10.385 6.777 ( -1.012 18.950 -0.000) 18.977 9.896 ( -36.388 1.494 -0.000) 36.418 10.225 ( -1.786 6.128 -0.000) 6.383 11.941 ( 16.775 2.481 0.000) 16.957 ======================= Grid point 208 (73/84) ======================= q-point: (-0.73 -0.27 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.946 ( -5.642 4.529 -0.000) 7.235 1.031 ( -7.304 0.185 -0.000) 7.306 1.095 ( 6.514 -3.028 0.000) 7.183 1.303 ( 1.761 -7.436 0.000) 7.642 1.742 ( 1.728 0.896 0.000) 1.946 1.785 ( 19.500 1.147 0.000) 19.534 1.796 ( -1.706 2.869 -0.000) 3.338 2.119 ( 0.591 -8.436 0.000) 8.457 2.163 ( 1.573 -6.328 0.000) 6.521 2.380 ( 1.460 -2.164 0.000) 2.610 2.488 ( -2.271 -10.463 0.000) 10.707 3.026 ( -5.668 1.434 -0.000) 5.847 3.120 ( 14.181 -1.614 0.000) 14.273 3.399 ( 0.590 -12.224 0.000) 12.238 3.540 ( 5.474 -3.642 0.000) 6.575 4.501 ( 6.299 -10.796 0.000) 12.499 4.955 ( -10.511 10.113 -0.000) 14.586 7.223 ( -8.286 28.610 -0.000) 29.786 9.218 ( -36.871 10.506 -0.000) 38.338 10.286 ( -4.238 5.948 -0.000) 7.303 12.234 ( 10.859 -2.390 0.000) 11.119 ======================= Grid point 220 (74/84) ======================= q-point: (-0.38 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.492 ( 0.000 -4.505 -6.364) 7.797 0.645 ( 0.000 -14.871 -6.293) 16.148 1.175 ( -0.000 -0.091 1.404) 1.407 1.175 ( -0.000 -0.030 3.139) 3.140 1.338 ( 0.000 0.385 -2.488) 2.517 1.482 ( 0.000 -9.146 -11.189) 14.451 1.547 ( 0.000 -12.720 -11.342) 17.042 2.046 ( -0.000 5.205 4.433) 6.837 2.102 ( -0.000 1.359 9.970) 10.062 2.142 ( -0.000 -2.397 3.572) 4.301 2.535 ( -0.000 1.600 7.490) 7.659 2.662 ( 0.000 -1.186 -2.452) 2.724 2.816 ( 0.000 -8.875 0.112) 8.875 3.171 ( 0.000 -5.690 0.375) 5.702 3.368 ( 0.000 -1.074 0.293) 1.113 3.585 ( 0.000 -21.133 7.661) 22.479 5.462 ( -0.000 5.126 -0.855) 5.197 9.213 ( -0.000 49.866 -6.779) 50.325 10.320 ( -0.000 0.089 0.006) 0.090 10.559 ( 0.000 -1.054 -9.450) 9.508 11.315 ( -0.000 -19.268 11.344) 22.359 ======================= Grid point 242 (75/84) ======================= q-point: (-0.68 -0.32 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.925 ( 0.000 -6.188 0.000) 6.188 1.114 ( -0.000 0.653 -0.000) 0.653 1.155 ( 0.000 -0.773 0.000) 0.773 1.223 ( -0.000 4.658 -0.000) 4.658 1.477 ( 0.000 -9.361 0.000) 9.361 1.642 ( -0.000 5.277 -0.000) 5.277 1.786 ( 0.000 -0.329 0.000) 0.329 2.283 ( 0.000 -2.672 0.000) 2.672 2.357 ( 0.000 -4.201 0.000) 4.201 2.371 ( 0.000 -5.341 0.000) 5.341 2.741 ( 0.000 -7.139 0.000) 7.139 2.785 ( 0.000 -0.914 0.000) 0.914 3.342 ( 0.000 -10.372 0.000) 10.372 3.438 ( 0.000 -1.529 0.000) 1.529 3.468 ( 0.000 -1.671 0.000) 1.671 4.638 ( 0.000 -11.693 0.000) 11.693 5.025 ( -0.000 7.415 -0.000) 7.415 6.787 ( -0.000 19.144 -0.000) 19.144 10.243 ( -0.000 6.547 -0.000) 6.547 10.312 ( -0.000 0.134 -0.000) 0.134 11.722 ( -0.000 3.053 -0.000) 3.053 ======================= Grid point 244 (76/84) ======================= q-point: (-0.68 -0.32 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.930 ( 9.995 -5.204 0.000) 11.269 1.051 ( -5.267 2.200 -0.000) 5.708 1.143 ( -3.004 -0.828 -0.000) 3.116 1.277 ( 0.807 -10.257 0.000) 10.288 1.436 ( 13.396 2.694 0.000) 13.665 1.705 ( 1.738 1.551 0.000) 2.330 1.824 ( -1.092 3.817 -0.000) 3.970 2.143 ( -2.073 -9.130 0.000) 9.362 2.178 ( -3.035 -6.966 0.000) 7.599 2.337 ( 3.014 -3.877 0.000) 4.911 2.526 ( -1.527 -11.420 0.000) 11.521 2.869 ( 10.344 -1.644 0.000) 10.474 3.124 ( -3.621 -4.660 0.000) 5.902 3.410 ( -1.457 -6.471 0.000) 6.633 3.436 ( 4.573 -3.694 0.000) 5.879 4.382 ( 5.271 -16.739 0.000) 17.549 5.121 ( -6.063 8.842 -0.000) 10.721 7.336 ( -3.511 36.677 -0.000) 36.845 9.932 ( -33.003 2.189 -0.000) 33.076 10.357 ( -2.765 7.436 -0.000) 7.933 11.954 ( 16.375 -2.180 0.000) 16.519 ======================= Grid point 246 (77/84) ======================= q-point: ( 0.32 0.68 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.015 ( 5.814 -5.814 0.000) 8.222 1.046 ( -4.023 4.023 -0.000) 5.689 1.051 ( -2.986 2.986 -0.000) 4.223 1.147 ( 7.787 -7.787 0.000) 11.012 1.780 ( -2.379 2.379 -0.000) 3.365 1.792 ( 7.143 -7.143 0.000) 10.102 1.838 ( -1.508 1.508 -0.000) 2.133 1.851 ( 9.962 -9.962 0.000) 14.088 2.052 ( 4.113 -4.113 0.000) 5.817 2.330 ( 3.021 -3.021 0.000) 4.272 2.374 ( 1.954 -1.954 0.000) 2.764 3.021 ( 3.399 -3.399 0.000) 4.807 3.090 ( 6.502 -6.502 0.000) 9.195 3.206 ( 0.590 -0.590 0.000) 0.834 3.449 ( 5.488 -5.488 0.000) 7.762 4.268 ( 12.700 -12.700 0.000) 17.960 5.146 ( -9.013 9.013 -0.000) 12.747 7.774 ( -25.279 25.279 -0.000) 35.750 9.510 ( -20.097 20.097 -0.000) 28.422 10.406 ( -6.127 6.127 -0.000) 8.665 12.110 ( 10.778 -10.778 0.000) 15.243 ======================= Grid point 258 (78/84) ======================= q-point: (-0.33 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.445 ( -0.000 -0.000 -7.092) 7.092 0.445 ( -0.000 -0.000 -7.092) 7.092 1.175 ( 0.000 0.000 3.243) 3.243 1.175 ( 0.000 0.000 3.243) 3.243 1.341 ( -0.000 -0.000 -2.730) 2.730 1.341 ( -0.000 -0.000 -2.730) 2.730 1.450 ( -0.000 -0.000 -26.905) 26.905 2.109 ( 0.000 0.000 11.246) 11.246 2.118 ( 0.000 0.000 3.797) 3.797 2.118 ( 0.000 0.000 3.797) 3.797 2.614 ( 0.000 0.000 12.534) 12.534 2.650 ( -0.000 -0.000 -2.517) 2.517 2.650 ( -0.000 -0.000 -2.517) 2.517 3.107 ( 0.000 0.000 0.498) 0.498 3.357 ( 0.000 0.000 0.273) 0.273 3.357 ( 0.000 0.000 0.273) 0.273 5.515 ( -0.000 -0.000 -0.595) 0.595 9.986 ( -0.000 -0.000 -19.202) 19.202 10.321 ( 0.000 0.000 0.011) 0.011 10.321 ( 0.000 0.000 0.011) 0.011 11.089 ( 0.000 0.000 15.952) 15.952 ======================= Grid point 280 (79/84) ======================= q-point: (-0.64 -0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.799 ( 0.000 -6.582 0.000) 6.582 1.135 ( -0.000 1.178 -0.000) 1.178 1.142 ( 0.000 -0.527 0.000) 0.527 1.277 ( 0.000 -11.234 0.000) 11.234 1.299 ( -0.000 3.153 -0.000) 3.153 1.686 ( -0.000 0.838 -0.000) 0.838 1.836 ( -0.000 4.439 -0.000) 4.439 2.170 ( 0.000 -9.703 0.000) 9.703 2.256 ( 0.000 -6.280 0.000) 6.280 2.265 ( 0.000 -4.991 0.000) 4.991 2.543 ( 0.000 -11.574 0.000) 11.574 2.757 ( 0.000 -1.798 0.000) 1.798 3.159 ( 0.000 -8.193 0.000) 8.193 3.387 ( 0.000 -3.799 0.000) 3.799 3.431 ( 0.000 -2.028 0.000) 2.028 4.325 ( 0.000 -19.859 0.000) 19.859 5.181 ( -0.000 8.414 -0.000) 8.414 7.369 ( -0.000 39.036 -0.000) 39.036 10.315 ( -0.000 0.163 -0.000) 0.163 10.386 ( -0.000 8.087 -0.000) 8.087 11.740 ( 0.000 -2.395 0.000) 2.395 ======================= Grid point 282 (80/84) ======================= q-point: (-0.64 -0.36 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.830 ( 12.083 -4.810 0.000) 13.005 1.049 ( 2.274 -13.154 0.000) 13.349 1.096 ( -2.750 2.059 -0.000) 3.436 1.127 ( -2.532 -0.567 -0.000) 2.595 1.483 ( 13.404 2.050 0.000) 13.560 1.770 ( 2.791 5.246 -0.000) 5.942 1.859 ( -1.821 -18.562 0.000) 18.651 1.891 ( -2.932 2.704 -0.000) 3.988 2.041 ( -3.434 -6.477 0.000) 7.331 2.259 ( 4.320 -4.044 0.000) 5.917 2.365 ( -0.399 -4.516 0.000) 4.533 2.837 ( 10.535 -1.657 0.000) 10.664 3.016 ( 1.331 -7.313 0.000) 7.433 3.306 ( -6.791 -3.278 -0.000) 7.541 3.342 ( 4.833 -5.791 0.000) 7.543 4.025 ( 11.220 -18.822 0.000) 21.912 5.290 ( -5.329 8.115 -0.000) 9.708 8.146 ( -12.155 44.140 -0.000) 45.783 9.987 ( -26.210 3.821 -0.000) 26.487 10.512 ( -4.261 8.180 -0.000) 9.224 11.818 ( 17.670 -12.474 0.000) 21.629 ======================= Grid point 319 (81/84) ======================= q-point: (-0.59 -0.41 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.674 ( 0.000 -5.961 0.000) 5.961 1.031 ( 0.000 -14.083 0.000) 14.083 1.134 ( 0.000 -0.326 0.000) 0.326 1.146 ( 0.000 -0.216 0.000) 0.216 1.347 ( -0.000 1.760 -0.000) 1.760 1.734 ( -0.000 4.396 -0.000) 4.396 1.881 ( 0.000 -18.733 0.000) 18.733 1.917 ( -0.000 3.515 -0.000) 3.515 2.135 ( 0.000 -5.591 0.000) 5.591 2.170 ( 0.000 -4.514 0.000) 4.514 2.373 ( 0.000 -4.991 0.000) 4.991 2.721 ( 0.000 -1.820 0.000) 1.820 3.004 ( 0.000 -8.277 0.000) 8.277 3.289 ( 0.000 -6.051 0.000) 6.051 3.393 ( 0.000 -1.798 0.000) 1.798 3.894 ( 0.000 -22.904 0.000) 22.904 5.344 ( -0.000 7.845 -0.000) 7.845 8.260 ( -0.000 50.764 -0.000) 50.764 10.318 ( -0.000 0.143 -0.000) 0.143 10.557 ( -0.000 9.153 -0.000) 9.153 11.581 ( 0.000 -14.985 0.000) 14.985 ======================= Grid point 321 (82/84) ======================= q-point: ( 0.41 0.59 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.739 ( 7.796 -7.796 0.000) 11.025 0.781 ( 9.793 -9.793 0.000) 13.849 1.124 ( -0.499 0.499 -0.000) 0.706 1.127 ( -0.663 0.663 -0.000) 0.938 1.511 ( 6.612 -6.612 0.000) 9.351 1.521 ( 6.194 -6.194 0.000) 8.760 1.856 ( 0.150 -0.150 0.000) 0.212 1.946 ( -5.103 5.103 -0.000) 7.217 1.963 ( 0.284 -0.284 0.000) 0.402 2.180 ( 4.165 -4.165 0.000) 5.890 2.326 ( 0.053 -0.053 0.000) 0.075 2.789 ( 5.274 -5.274 0.000) 7.459 2.853 ( 5.856 -5.856 0.000) 8.282 3.226 ( 5.378 -5.378 0.000) 7.605 3.301 ( -2.558 2.558 -0.000) 3.618 3.686 ( 14.828 -14.828 0.000) 20.970 5.422 ( -4.967 4.967 -0.000) 7.024 8.952 ( -34.014 34.014 -0.000) 48.103 10.114 ( -10.514 10.514 -0.000) 14.870 10.658 ( -6.068 6.068 -0.000) 8.582 11.460 ( 23.067 -23.067 0.000) 32.621 ======================= Grid point 359 (83/84) ======================= q-point: (-0.55 -0.45 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.575 ( 0.000 -3.794 0.000) 3.794 0.732 ( 0.000 -15.571 0.000) 15.571 1.129 ( 0.000 -0.158 0.000) 0.158 1.134 ( 0.000 -0.631 0.000) 0.631 1.371 ( -0.000 0.721 -0.000) 0.721 1.530 ( 0.000 -14.653 0.000) 14.653 1.832 ( -0.000 4.238 -0.000) 4.238 1.961 ( -0.000 0.831 -0.000) 0.831 2.064 ( 0.000 -0.930 0.000) 0.930 2.098 ( 0.000 -2.700 0.000) 2.700 2.335 ( -0.000 0.658 -0.000) 0.658 2.691 ( 0.000 -1.105 0.000) 1.105 2.819 ( 0.000 -10.421 0.000) 10.421 3.166 ( 0.000 -5.792 0.000) 5.792 3.364 ( 0.000 -1.051 0.000) 1.051 3.502 ( 0.000 -15.033 0.000) 15.033 5.473 ( -0.000 4.888 -0.000) 4.888 9.302 ( -0.000 54.292 -0.000) 54.292 10.320 ( -0.000 0.083 -0.000) 0.083 10.722 ( -0.000 6.982 -0.000) 6.982 11.119 ( 0.000 -32.583 0.000) 32.583 ======================= Grid point 400 (84/84) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.537 ( -0.000 -0.000 -0.000) 0.000 0.537 ( -0.000 -0.000 -0.000) 0.000 1.128 ( -0.000 -0.000 -0.000) 0.000 1.128 ( -0.000 -0.000 -0.000) 0.000 1.377 ( -0.000 -0.000 -0.000) 0.000 1.377 ( -0.000 -0.000 -0.000) 0.000 1.868 ( -0.000 -0.000 -0.000) 0.000 1.969 ( -0.000 -0.000 -0.000) 0.000 2.070 ( -0.000 -0.000 -0.000) 0.000 2.070 ( -0.000 -0.000 -0.000) 0.000 2.361 ( -0.000 -0.000 -0.000) 0.000 2.680 ( -0.000 -0.000 -0.000) 0.000 2.680 ( -0.000 -0.000 -0.000) 0.000 3.101 ( -0.000 -0.000 -0.000) 0.000 3.354 ( -0.000 -0.000 -0.000) 0.000 3.354 ( -0.000 -0.000 -0.000) 0.000 5.522 ( -0.000 -0.000 -0.000) 0.000 10.319 ( -0.000 -0.000 -0.000) 0.000 10.321 ( -0.000 -0.000 -0.000) 0.000 10.321 ( -0.000 -0.000 -0.000) 0.000 10.797 ( -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 10.623 10.623 8.312 0.000 0.000 -0.000 3/15246 20.0 2.502 2.502 2.249 0.000 0.000 -0.000 3/15246 30.0 1.377 1.377 1.241 0.000 0.000 -0.000 3/15246 40.0 1.002 1.002 0.875 0.000 0.000 -0.000 3/15246 50.0 0.829 0.829 0.689 0.000 0.000 -0.000 3/15246 60.0 0.737 0.737 0.575 0.000 0.000 -0.000 3/15246 70.0 0.681 0.681 0.498 0.000 0.000 -0.000 3/15246 80.0 0.640 0.640 0.442 0.000 0.000 -0.000 3/15246 90.0 0.608 0.608 0.399 0.000 0.000 -0.000 3/15246 100.0 0.580 0.580 0.364 0.000 0.000 -0.000 3/15246 110.0 0.554 0.554 0.335 0.000 0.000 -0.000 3/15246 120.0 0.530 0.530 0.311 0.000 0.000 -0.000 3/15246 130.0 0.507 0.507 0.290 0.000 0.000 -0.000 3/15246 140.0 0.485 0.485 0.271 0.000 0.000 -0.000 3/15246 150.0 0.465 0.465 0.255 0.000 0.000 -0.000 3/15246 160.0 0.446 0.446 0.241 0.000 0.000 -0.000 3/15246 170.0 0.428 0.428 0.228 0.000 0.000 -0.000 3/15246 180.0 0.411 0.411 0.217 0.000 0.000 -0.000 3/15246 190.0 0.396 0.396 0.206 0.000 0.000 -0.000 3/15246 200.0 0.381 0.381 0.197 0.000 0.000 -0.000 3/15246 210.0 0.367 0.367 0.188 0.000 0.000 -0.000 3/15246 220.0 0.354 0.354 0.180 0.000 0.000 -0.000 3/15246 230.0 0.341 0.341 0.173 0.000 0.000 -0.000 3/15246 240.0 0.330 0.330 0.166 0.000 0.000 -0.000 3/15246 250.0 0.319 0.319 0.160 0.000 0.000 -0.000 3/15246 260.0 0.309 0.309 0.154 0.000 0.000 -0.000 3/15246 270.0 0.299 0.299 0.149 0.000 0.000 -0.000 3/15246 280.0 0.290 0.290 0.144 0.000 0.000 -0.000 3/15246 290.0 0.281 0.281 0.139 0.000 0.000 -0.000 3/15246 300.0 0.273 0.273 0.135 0.000 0.000 -0.000 3/15246 310.0 0.265 0.265 0.131 0.000 0.000 -0.000 3/15246 320.0 0.258 0.258 0.127 0.000 0.000 -0.000 3/15246 330.0 0.251 0.251 0.123 0.000 0.000 -0.000 3/15246 340.0 0.244 0.244 0.119 0.000 0.000 -0.000 3/15246 350.0 0.238 0.238 0.116 0.000 0.000 -0.000 3/15246 360.0 0.232 0.232 0.113 0.000 0.000 -0.000 3/15246 370.0 0.226 0.226 0.110 0.000 0.000 -0.000 3/15246 380.0 0.221 0.221 0.107 0.000 0.000 -0.000 3/15246 390.0 0.215 0.215 0.105 0.000 0.000 -0.000 3/15246 400.0 0.210 0.210 0.102 0.000 0.000 -0.000 3/15246 410.0 0.206 0.206 0.100 0.000 0.000 -0.000 3/15246 420.0 0.201 0.201 0.097 0.000 0.000 -0.000 3/15246 430.0 0.197 0.197 0.095 0.000 0.000 -0.000 3/15246 440.0 0.193 0.193 0.093 0.000 0.000 -0.000 3/15246 450.0 0.189 0.189 0.091 0.000 0.000 -0.000 3/15246 460.0 0.185 0.185 0.089 0.000 0.000 -0.000 3/15246 470.0 0.181 0.181 0.087 0.000 0.000 -0.000 3/15246 480.0 0.177 0.177 0.085 0.000 0.000 -0.000 3/15246 490.0 0.174 0.174 0.084 0.000 0.000 -0.000 3/15246 500.0 0.171 0.171 0.082 0.000 0.000 -0.000 3/15246 510.0 0.167 0.167 0.080 0.000 0.000 -0.000 3/15246 520.0 0.164 0.164 0.079 0.000 0.000 -0.000 3/15246 530.0 0.161 0.161 0.077 0.000 0.000 -0.000 3/15246 540.0 0.159 0.159 0.076 0.000 0.000 -0.000 3/15246 550.0 0.156 0.156 0.075 0.000 0.000 -0.000 3/15246 560.0 0.153 0.153 0.073 0.000 0.000 -0.000 3/15246 570.0 0.151 0.151 0.072 0.000 0.000 -0.000 3/15246 580.0 0.148 0.148 0.071 0.000 0.000 -0.000 3/15246 590.0 0.146 0.146 0.070 0.000 0.000 -0.000 3/15246 600.0 0.143 0.143 0.069 0.000 0.000 -0.000 3/15246 610.0 0.141 0.141 0.067 0.000 0.000 -0.000 3/15246 620.0 0.139 0.139 0.066 0.000 0.000 -0.000 3/15246 630.0 0.137 0.137 0.065 0.000 0.000 -0.000 3/15246 640.0 0.135 0.135 0.064 0.000 0.000 -0.000 3/15246 650.0 0.133 0.133 0.063 0.000 0.000 -0.000 3/15246 660.0 0.131 0.131 0.062 0.000 0.000 -0.000 3/15246 670.0 0.129 0.129 0.061 0.000 0.000 -0.000 3/15246 680.0 0.127 0.127 0.061 0.000 0.000 -0.000 3/15246 690.0 0.125 0.125 0.060 0.000 0.000 -0.000 3/15246 700.0 0.123 0.123 0.059 0.000 0.000 -0.000 3/15246 710.0 0.122 0.122 0.058 0.000 0.000 -0.000 3/15246 720.0 0.120 0.120 0.057 0.000 0.000 -0.000 3/15246 730.0 0.118 0.118 0.056 0.000 0.000 -0.000 3/15246 740.0 0.117 0.117 0.056 0.000 0.000 -0.000 3/15246 750.0 0.115 0.115 0.055 0.000 0.000 -0.000 3/15246 760.0 0.114 0.114 0.054 0.000 0.000 -0.000 3/15246 770.0 0.112 0.112 0.054 0.000 0.000 -0.000 3/15246 780.0 0.111 0.111 0.053 0.000 0.000 -0.000 3/15246 790.0 0.110 0.110 0.052 0.000 0.000 -0.000 3/15246 800.0 0.108 0.108 0.052 0.000 0.000 -0.000 3/15246 810.0 0.107 0.107 0.051 0.000 0.000 -0.000 3/15246 820.0 0.106 0.106 0.050 0.000 0.000 -0.000 3/15246 830.0 0.104 0.104 0.050 0.000 0.000 -0.000 3/15246 840.0 0.103 0.103 0.049 0.000 0.000 -0.000 3/15246 850.0 0.102 0.102 0.049 0.000 0.000 -0.000 3/15246 860.0 0.101 0.101 0.048 0.000 0.000 -0.000 3/15246 870.0 0.100 0.100 0.047 0.000 0.000 -0.000 3/15246 880.0 0.099 0.099 0.047 0.000 0.000 -0.000 3/15246 890.0 0.097 0.097 0.046 0.000 0.000 -0.000 3/15246 900.0 0.096 0.096 0.046 0.000 0.000 -0.000 3/15246 910.0 0.095 0.095 0.045 0.000 0.000 -0.000 3/15246 920.0 0.094 0.094 0.045 0.000 0.000 -0.000 3/15246 930.0 0.093 0.093 0.044 0.000 0.000 -0.000 3/15246 940.0 0.092 0.092 0.044 0.000 0.000 -0.000 3/15246 950.0 0.091 0.091 0.043 0.000 0.000 -0.000 3/15246 960.0 0.090 0.090 0.043 0.000 0.000 -0.000 3/15246 970.0 0.090 0.090 0.043 0.000 0.000 -0.000 3/15246 980.0 0.089 0.089 0.042 0.000 0.000 -0.000 3/15246 990.0 0.088 0.088 0.042 0.000 0.000 -0.000 3/15246 1000.0 0.087 0.087 0.041 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 2026-01-07 23:06:49]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|