----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:02:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [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 -2.034952445000000 2.034952445000000 6.909956085000000 b 2.034952445000000 -2.034952445000000 6.909956085000000 c 2.034952445000000 2.034952445000000 -6.909956085000000 Atomic positions (fractional): *1 F 0.00000000000000 0.50000000000000 0.50000000000000 18.998 2 F 0.50000000000000 0.00000000000000 0.50000000000000 18.998 *3 F 0.14506682469814 0.14506682469814 0.00000000000000 18.998 4 F 0.85493317530186 0.85493317530186 0.00000000000000 18.998 *5 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 *6 Rb 0.35153285108389 0.35153285108389 0.00000000000000 85.468 7 Rb 0.64846714891611 0.64846714891611 0.00000000000000 85.468 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.069904890000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.069904890000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.819912170000000 Atomic positions (fractional): *1 F 0.50000000000000 0.00000000000000 0.00000000000000 18.998 > 1 2 F 0.00000000000000 0.50000000000000 0.00000000000000 18.998 > 2 *3 F 0.00000000000000 0.00000000000000 0.14506682469814 18.998 > 3 4 F 0.50000000000000 0.50000000000000 0.35493317530186 18.998 > 4 5 F 0.00000000000000 0.50000000000000 0.50000000000000 18.998 > 1 6 F 0.50000000000000 0.00000000000000 0.50000000000000 18.998 > 2 7 F 0.50000000000000 0.50000000000000 0.64506682469814 18.998 > 3 8 F 0.00000000000000 0.00000000000000 0.85493317530186 18.998 > 4 *9 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 5 10 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 > 5 *11 Rb 0.00000000000000 0.00000000000000 0.35153285108389 85.468 > 6 12 Rb 0.50000000000000 0.50000000000000 0.14846714891611 85.468 > 7 13 Rb 0.50000000000000 0.50000000000000 0.85153285108389 85.468 > 6 14 Rb 0.00000000000000 0.00000000000000 0.64846714891611 85.468 > 7 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.209714670000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.209714670000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.819912170000000 Atomic positions (fractional): *1 F 0.16666666666667 0.00000000000000 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.00000000000000 0.00000000000000 18.998 > 1 3 F 0.83333333333333 0.00000000000000 0.00000000000000 18.998 > 1 4 F 0.16666666666667 0.33333333333333 0.00000000000000 18.998 > 1 5 F 0.50000000000000 0.33333333333333 0.00000000000000 18.998 > 1 6 F 0.83333333333333 0.33333333333333 0.00000000000000 18.998 > 1 7 F 0.16666666666667 0.66666666666667 0.00000000000000 18.998 > 1 8 F 0.50000000000000 0.66666666666667 0.00000000000000 18.998 > 1 9 F 0.83333333333333 0.66666666666667 0.00000000000000 18.998 > 1 10 F 0.00000000000000 0.16666666666667 0.00000000000000 18.998 > 2 11 F 0.33333333333333 0.16666666666667 0.00000000000000 18.998 > 2 12 F 0.66666666666667 0.16666666666667 0.00000000000000 18.998 > 2 13 F 0.00000000000000 0.50000000000000 0.00000000000000 18.998 > 2 14 F 0.33333333333333 0.50000000000000 0.00000000000000 18.998 > 2 15 F 0.66666666666667 0.50000000000000 0.00000000000000 18.998 > 2 16 F 0.00000000000000 0.83333333333333 0.00000000000000 18.998 > 2 17 F 0.33333333333333 0.83333333333333 0.00000000000000 18.998 > 2 18 F 0.66666666666667 0.83333333333333 0.00000000000000 18.998 > 2 *19 F 0.00000000000000 0.00000000000000 0.14506682469814 18.998 > 3 20 F 0.33333333333333 0.00000000000000 0.14506682469814 18.998 > 3 21 F 0.66666666666667 0.00000000000000 0.14506682469814 18.998 > 3 22 F 0.00000000000000 0.33333333333333 0.14506682469814 18.998 > 3 23 F 0.33333333333333 0.33333333333333 0.14506682469814 18.998 > 3 24 F 0.66666666666667 0.33333333333333 0.14506682469814 18.998 > 3 25 F 0.00000000000000 0.66666666666667 0.14506682469814 18.998 > 3 26 F 0.33333333333333 0.66666666666667 0.14506682469814 18.998 > 3 27 F 0.66666666666667 0.66666666666667 0.14506682469814 18.998 > 3 28 F 0.16666666666667 0.16666666666667 0.35493317530186 18.998 > 4 29 F 0.50000000000000 0.16666666666667 0.35493317530186 18.998 > 4 30 F 0.83333333333333 0.16666666666667 0.35493317530186 18.998 > 4 31 F 0.16666666666667 0.50000000000000 0.35493317530186 18.998 > 4 32 F 0.50000000000000 0.50000000000000 0.35493317530186 18.998 > 4 33 F 0.83333333333333 0.50000000000000 0.35493317530186 18.998 > 4 34 F 0.16666666666667 0.83333333333333 0.35493317530186 18.998 > 4 35 F 0.50000000000000 0.83333333333333 0.35493317530186 18.998 > 4 36 F 0.83333333333333 0.83333333333333 0.35493317530186 18.998 > 4 37 F 0.00000000000000 0.16666666666667 0.50000000000000 18.998 > 1 38 F 0.33333333333333 0.16666666666667 0.50000000000000 18.998 > 1 39 F 0.66666666666667 0.16666666666667 0.50000000000000 18.998 > 1 40 F 0.00000000000000 0.50000000000000 0.50000000000000 18.998 > 1 41 F 0.33333333333333 0.50000000000000 0.50000000000000 18.998 > 1 42 F 0.66666666666667 0.50000000000000 0.50000000000000 18.998 > 1 43 F 0.00000000000000 0.83333333333333 0.50000000000000 18.998 > 1 44 F 0.33333333333333 0.83333333333333 0.50000000000000 18.998 > 1 45 F 0.66666666666667 0.83333333333333 0.50000000000000 18.998 > 1 46 F 0.16666666666667 0.00000000000000 0.50000000000000 18.998 > 2 47 F 0.50000000000000 0.00000000000000 0.50000000000000 18.998 > 2 48 F 0.83333333333333 0.00000000000000 0.50000000000000 18.998 > 2 49 F 0.16666666666667 0.33333333333333 0.50000000000000 18.998 > 2 50 F 0.50000000000000 0.33333333333333 0.50000000000000 18.998 > 2 51 F 0.83333333333333 0.33333333333333 0.50000000000000 18.998 > 2 52 F 0.16666666666667 0.66666666666667 0.50000000000000 18.998 > 2 53 F 0.50000000000000 0.66666666666667 0.50000000000000 18.998 > 2 54 F 0.83333333333333 0.66666666666667 0.50000000000000 18.998 > 2 55 F 0.16666666666667 0.16666666666667 0.64506682469814 18.998 > 3 56 F 0.50000000000000 0.16666666666667 0.64506682469814 18.998 > 3 57 F 0.83333333333333 0.16666666666667 0.64506682469814 18.998 > 3 58 F 0.16666666666667 0.50000000000000 0.64506682469814 18.998 > 3 59 F 0.50000000000000 0.50000000000000 0.64506682469814 18.998 > 3 60 F 0.83333333333333 0.50000000000000 0.64506682469814 18.998 > 3 61 F 0.16666666666667 0.83333333333333 0.64506682469814 18.998 > 3 62 F 0.50000000000000 0.83333333333333 0.64506682469814 18.998 > 3 63 F 0.83333333333333 0.83333333333333 0.64506682469814 18.998 > 3 64 F 0.00000000000000 0.00000000000000 0.85493317530186 18.998 > 4 65 F 0.33333333333333 0.00000000000000 0.85493317530186 18.998 > 4 66 F 0.66666666666667 0.00000000000000 0.85493317530186 18.998 > 4 67 F 0.00000000000000 0.33333333333333 0.85493317530186 18.998 > 4 68 F 0.33333333333333 0.33333333333333 0.85493317530186 18.998 > 4 69 F 0.66666666666667 0.33333333333333 0.85493317530186 18.998 > 4 70 F 0.00000000000000 0.66666666666667 0.85493317530186 18.998 > 4 71 F 0.33333333333333 0.66666666666667 0.85493317530186 18.998 > 4 72 F 0.66666666666667 0.66666666666667 0.85493317530186 18.998 > 4 *73 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 5 74 Mg 0.33333333333333 0.00000000000000 0.00000000000000 24.305 > 5 75 Mg 0.66666666666667 0.00000000000000 0.00000000000000 24.305 > 5 76 Mg 0.00000000000000 0.33333333333333 0.00000000000000 24.305 > 5 77 Mg 0.33333333333333 0.33333333333333 0.00000000000000 24.305 > 5 78 Mg 0.66666666666667 0.33333333333333 0.00000000000000 24.305 > 5 79 Mg 0.00000000000000 0.66666666666667 0.00000000000000 24.305 > 5 80 Mg 0.33333333333333 0.66666666666667 0.00000000000000 24.305 > 5 81 Mg 0.66666666666667 0.66666666666667 0.00000000000000 24.305 > 5 82 Mg 0.16666666666667 0.16666666666667 0.50000000000000 24.305 > 5 83 Mg 0.50000000000000 0.16666666666667 0.50000000000000 24.305 > 5 84 Mg 0.83333333333333 0.16666666666667 0.50000000000000 24.305 > 5 85 Mg 0.16666666666667 0.50000000000000 0.50000000000000 24.305 > 5 86 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 > 5 87 Mg 0.83333333333333 0.50000000000000 0.50000000000000 24.305 > 5 88 Mg 0.16666666666667 0.83333333333333 0.50000000000000 24.305 > 5 89 Mg 0.50000000000000 0.83333333333333 0.50000000000000 24.305 > 5 90 Mg 0.83333333333333 0.83333333333333 0.50000000000000 24.305 > 5 *91 Rb 0.00000000000000 0.00000000000000 0.35153285108389 85.468 > 6 92 Rb 0.33333333333333 0.00000000000000 0.35153285108389 85.468 > 6 93 Rb 0.66666666666667 0.00000000000000 0.35153285108389 85.468 > 6 94 Rb 0.00000000000000 0.33333333333333 0.35153285108389 85.468 > 6 95 Rb 0.33333333333333 0.33333333333333 0.35153285108389 85.468 > 6 96 Rb 0.66666666666667 0.33333333333333 0.35153285108389 85.468 > 6 97 Rb 0.00000000000000 0.66666666666667 0.35153285108389 85.468 > 6 98 Rb 0.33333333333333 0.66666666666667 0.35153285108389 85.468 > 6 99 Rb 0.66666666666667 0.66666666666667 0.35153285108389 85.468 > 6 100 Rb 0.16666666666667 0.16666666666667 0.14846714891611 85.468 > 7 101 Rb 0.50000000000000 0.16666666666667 0.14846714891611 85.468 > 7 102 Rb 0.83333333333333 0.16666666666667 0.14846714891611 85.468 > 7 103 Rb 0.16666666666667 0.50000000000000 0.14846714891611 85.468 > 7 104 Rb 0.50000000000000 0.50000000000000 0.14846714891611 85.468 > 7 105 Rb 0.83333333333333 0.50000000000000 0.14846714891611 85.468 > 7 106 Rb 0.16666666666667 0.83333333333333 0.14846714891611 85.468 > 7 107 Rb 0.50000000000000 0.83333333333333 0.14846714891611 85.468 > 7 108 Rb 0.83333333333333 0.83333333333333 0.14846714891611 85.468 > 7 109 Rb 0.16666666666667 0.16666666666667 0.85153285108389 85.468 > 6 110 Rb 0.50000000000000 0.16666666666667 0.85153285108389 85.468 > 6 111 Rb 0.83333333333333 0.16666666666667 0.85153285108389 85.468 > 6 112 Rb 0.16666666666667 0.50000000000000 0.85153285108389 85.468 > 6 113 Rb 0.50000000000000 0.50000000000000 0.85153285108389 85.468 > 6 114 Rb 0.83333333333333 0.50000000000000 0.85153285108389 85.468 > 6 115 Rb 0.16666666666667 0.83333333333333 0.85153285108389 85.468 > 6 116 Rb 0.50000000000000 0.83333333333333 0.85153285108389 85.468 > 6 117 Rb 0.83333333333333 0.83333333333333 0.85153285108389 85.468 > 6 118 Rb 0.00000000000000 0.00000000000000 0.64846714891611 85.468 > 7 119 Rb 0.33333333333333 0.00000000000000 0.64846714891611 85.468 > 7 120 Rb 0.66666666666667 0.00000000000000 0.64846714891611 85.468 > 7 121 Rb 0.00000000000000 0.33333333333333 0.64846714891611 85.468 > 7 122 Rb 0.33333333333333 0.33333333333333 0.64846714891611 85.468 > 7 123 Rb 0.66666666666667 0.33333333333333 0.64846714891611 85.468 > 7 124 Rb 0.00000000000000 0.66666666666667 0.64846714891611 85.468 > 7 125 Rb 0.33333333333333 0.66666666666667 0.64846714891611 85.468 > 7 126 Rb 0.66666666666667 0.66666666666667 0.64846714891611 85.468 > 7 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.1827732 0.0000000 0.0000000 0.0000000 2.1827732 0.0000000 0.0000000 0.0000000 2.1651739 -------------------------- Born effective charges -------------------------- 1 F -1.2732803 0.0000000 0.0000000 0.0000000 -1.0256629 0.0000000 0.0000000 0.0000000 -0.9926682 2 F -1.0256629 0.0000000 0.0000000 0.0000000 -1.2732803 0.0000000 0.0000000 0.0000000 -0.9926682 3 F -1.0994003 0.0000000 0.0000000 0.0000000 -1.0994003 0.0000000 0.0000000 0.0000000 -1.2010238 4 F -1.0994003 0.0000000 0.0000000 0.0000000 -1.0994003 0.0000000 0.0000000 0.0000000 -1.2010238 5 Mg 2.0371086 0.0000000 0.0000000 0.0000000 2.0371086 0.0000000 0.0000000 0.0000000 1.9240870 6 Rb 1.2303176 0.0000000 0.0000000 0.0000000 1.2303176 0.0000000 0.0000000 0.0000000 1.2316486 7 Rb 1.2303176 0.0000000 0.0000000 0.0000000 1.2303176 0.0000000 0.0000000 0.0000000 1.2316486 ---------------------------------------------------------------------------- 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): 0.008 Solver_block: 80 / 80 - Time: 0.245 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.255 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) 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 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:02:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:02:39]------------------------- 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 -2.034952445000000 2.034952445000000 6.909956085000000 b 2.034952445000000 -2.034952445000000 6.909956085000000 c 2.034952445000000 2.034952445000000 -6.909956085000000 Atomic positions (fractional): 1 F 0.00000000000000 0.50000000000000 0.50000000000000 18.998 2 F 0.50000000000000 0.00000000000000 0.50000000000000 18.998 3 F 0.14506682469814 0.14506682469814 0.00000000000000 18.998 4 F 0.85493317530186 0.85493317530186 0.00000000000000 18.998 5 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 6 Rb 0.35153285108389 0.35153285108389 0.00000000000000 85.468 7 Rb 0.64846714891611 0.64846714891611 0.00000000000000 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.209714670000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.209714670000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.819912170000000 Atomic positions (fractional): 1 F 0.16666666666667 0.00000000000000 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.00000000000000 0.00000000000000 18.998 > 1 3 F 0.83333333333333 0.00000000000000 0.00000000000000 18.998 > 1 4 F 0.16666666666667 0.33333333333333 0.00000000000000 18.998 > 1 5 F 0.50000000000000 0.33333333333333 0.00000000000000 18.998 > 1 6 F 0.83333333333333 0.33333333333333 0.00000000000000 18.998 > 1 7 F 0.16666666666667 0.66666666666667 0.00000000000000 18.998 > 1 8 F 0.50000000000000 0.66666666666667 0.00000000000000 18.998 > 1 9 F 0.83333333333333 0.66666666666667 0.00000000000000 18.998 > 1 10 F 0.00000000000000 0.16666666666667 0.00000000000000 18.998 > 10 11 F 0.33333333333333 0.16666666666667 0.00000000000000 18.998 > 10 12 F 0.66666666666667 0.16666666666667 0.00000000000000 18.998 > 10 13 F 0.00000000000000 0.50000000000000 0.00000000000000 18.998 > 10 14 F 0.33333333333333 0.50000000000000 0.00000000000000 18.998 > 10 15 F 0.66666666666667 0.50000000000000 0.00000000000000 18.998 > 10 16 F 0.00000000000000 0.83333333333333 0.00000000000000 18.998 > 10 17 F 0.33333333333333 0.83333333333333 0.00000000000000 18.998 > 10 18 F 0.66666666666667 0.83333333333333 0.00000000000000 18.998 > 10 19 F 0.00000000000000 0.00000000000000 0.14506682469814 18.998 > 19 20 F 0.33333333333333 0.00000000000000 0.14506682469814 18.998 > 19 21 F 0.66666666666667 0.00000000000000 0.14506682469814 18.998 > 19 22 F 0.00000000000000 0.33333333333333 0.14506682469814 18.998 > 19 23 F 0.33333333333333 0.33333333333333 0.14506682469814 18.998 > 19 24 F 0.66666666666667 0.33333333333333 0.14506682469814 18.998 > 19 25 F 0.00000000000000 0.66666666666667 0.14506682469814 18.998 > 19 26 F 0.33333333333333 0.66666666666667 0.14506682469814 18.998 > 19 27 F 0.66666666666667 0.66666666666667 0.14506682469814 18.998 > 19 28 F 0.16666666666667 0.16666666666667 0.35493317530186 18.998 > 28 29 F 0.50000000000000 0.16666666666667 0.35493317530186 18.998 > 28 30 F 0.83333333333333 0.16666666666667 0.35493317530186 18.998 > 28 31 F 0.16666666666667 0.50000000000000 0.35493317530186 18.998 > 28 32 F 0.50000000000000 0.50000000000000 0.35493317530186 18.998 > 28 33 F 0.83333333333333 0.50000000000000 0.35493317530186 18.998 > 28 34 F 0.16666666666667 0.83333333333333 0.35493317530186 18.998 > 28 35 F 0.50000000000000 0.83333333333333 0.35493317530186 18.998 > 28 36 F 0.83333333333333 0.83333333333333 0.35493317530186 18.998 > 28 37 F 0.00000000000000 0.16666666666667 0.50000000000000 18.998 > 1 38 F 0.33333333333333 0.16666666666667 0.50000000000000 18.998 > 1 39 F 0.66666666666667 0.16666666666667 0.50000000000000 18.998 > 1 40 F 0.00000000000000 0.50000000000000 0.50000000000000 18.998 > 1 41 F 0.33333333333333 0.50000000000000 0.50000000000000 18.998 > 1 42 F 0.66666666666667 0.50000000000000 0.50000000000000 18.998 > 1 43 F 0.00000000000000 0.83333333333333 0.50000000000000 18.998 > 1 44 F 0.33333333333333 0.83333333333333 0.50000000000000 18.998 > 1 45 F 0.66666666666667 0.83333333333333 0.50000000000000 18.998 > 1 46 F 0.16666666666667 0.00000000000000 0.50000000000000 18.998 > 10 47 F 0.50000000000000 0.00000000000000 0.50000000000000 18.998 > 10 48 F 0.83333333333333 0.00000000000000 0.50000000000000 18.998 > 10 49 F 0.16666666666667 0.33333333333333 0.50000000000000 18.998 > 10 50 F 0.50000000000000 0.33333333333333 0.50000000000000 18.998 > 10 51 F 0.83333333333333 0.33333333333333 0.50000000000000 18.998 > 10 52 F 0.16666666666667 0.66666666666667 0.50000000000000 18.998 > 10 53 F 0.50000000000000 0.66666666666667 0.50000000000000 18.998 > 10 54 F 0.83333333333333 0.66666666666667 0.50000000000000 18.998 > 10 55 F 0.16666666666667 0.16666666666667 0.64506682469814 18.998 > 19 56 F 0.50000000000000 0.16666666666667 0.64506682469814 18.998 > 19 57 F 0.83333333333333 0.16666666666667 0.64506682469814 18.998 > 19 58 F 0.16666666666667 0.50000000000000 0.64506682469814 18.998 > 19 59 F 0.50000000000000 0.50000000000000 0.64506682469814 18.998 > 19 60 F 0.83333333333333 0.50000000000000 0.64506682469814 18.998 > 19 61 F 0.16666666666667 0.83333333333333 0.64506682469814 18.998 > 19 62 F 0.50000000000000 0.83333333333333 0.64506682469814 18.998 > 19 63 F 0.83333333333333 0.83333333333333 0.64506682469814 18.998 > 19 64 F 0.00000000000000 0.00000000000000 0.85493317530186 18.998 > 28 65 F 0.33333333333333 0.00000000000000 0.85493317530186 18.998 > 28 66 F 0.66666666666667 0.00000000000000 0.85493317530186 18.998 > 28 67 F 0.00000000000000 0.33333333333333 0.85493317530186 18.998 > 28 68 F 0.33333333333333 0.33333333333333 0.85493317530186 18.998 > 28 69 F 0.66666666666667 0.33333333333333 0.85493317530186 18.998 > 28 70 F 0.00000000000000 0.66666666666667 0.85493317530186 18.998 > 28 71 F 0.33333333333333 0.66666666666667 0.85493317530186 18.998 > 28 72 F 0.66666666666667 0.66666666666667 0.85493317530186 18.998 > 28 73 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 73 74 Mg 0.33333333333333 0.00000000000000 0.00000000000000 24.305 > 73 75 Mg 0.66666666666667 0.00000000000000 0.00000000000000 24.305 > 73 76 Mg 0.00000000000000 0.33333333333333 0.00000000000000 24.305 > 73 77 Mg 0.33333333333333 0.33333333333333 0.00000000000000 24.305 > 73 78 Mg 0.66666666666667 0.33333333333333 0.00000000000000 24.305 > 73 79 Mg 0.00000000000000 0.66666666666667 0.00000000000000 24.305 > 73 80 Mg 0.33333333333333 0.66666666666667 0.00000000000000 24.305 > 73 81 Mg 0.66666666666667 0.66666666666667 0.00000000000000 24.305 > 73 82 Mg 0.16666666666667 0.16666666666667 0.50000000000000 24.305 > 73 83 Mg 0.50000000000000 0.16666666666667 0.50000000000000 24.305 > 73 84 Mg 0.83333333333333 0.16666666666667 0.50000000000000 24.305 > 73 85 Mg 0.16666666666667 0.50000000000000 0.50000000000000 24.305 > 73 86 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 > 73 87 Mg 0.83333333333333 0.50000000000000 0.50000000000000 24.305 > 73 88 Mg 0.16666666666667 0.83333333333333 0.50000000000000 24.305 > 73 89 Mg 0.50000000000000 0.83333333333333 0.50000000000000 24.305 > 73 90 Mg 0.83333333333333 0.83333333333333 0.50000000000000 24.305 > 73 91 Rb 0.00000000000000 0.00000000000000 0.35153285108389 85.468 > 91 92 Rb 0.33333333333333 0.00000000000000 0.35153285108389 85.468 > 91 93 Rb 0.66666666666667 0.00000000000000 0.35153285108389 85.468 > 91 94 Rb 0.00000000000000 0.33333333333333 0.35153285108389 85.468 > 91 95 Rb 0.33333333333333 0.33333333333333 0.35153285108389 85.468 > 91 96 Rb 0.66666666666667 0.33333333333333 0.35153285108389 85.468 > 91 97 Rb 0.00000000000000 0.66666666666667 0.35153285108389 85.468 > 91 98 Rb 0.33333333333333 0.66666666666667 0.35153285108389 85.468 > 91 99 Rb 0.66666666666667 0.66666666666667 0.35153285108389 85.468 > 91 100 Rb 0.16666666666667 0.16666666666667 0.14846714891611 85.468 > 100 101 Rb 0.50000000000000 0.16666666666667 0.14846714891611 85.468 > 100 102 Rb 0.83333333333333 0.16666666666667 0.14846714891611 85.468 > 100 103 Rb 0.16666666666667 0.50000000000000 0.14846714891611 85.468 > 100 104 Rb 0.50000000000000 0.50000000000000 0.14846714891611 85.468 > 100 105 Rb 0.83333333333333 0.50000000000000 0.14846714891611 85.468 > 100 106 Rb 0.16666666666667 0.83333333333333 0.14846714891611 85.468 > 100 107 Rb 0.50000000000000 0.83333333333333 0.14846714891611 85.468 > 100 108 Rb 0.83333333333333 0.83333333333333 0.14846714891611 85.468 > 100 109 Rb 0.16666666666667 0.16666666666667 0.85153285108389 85.468 > 91 110 Rb 0.50000000000000 0.16666666666667 0.85153285108389 85.468 > 91 111 Rb 0.83333333333333 0.16666666666667 0.85153285108389 85.468 > 91 112 Rb 0.16666666666667 0.50000000000000 0.85153285108389 85.468 > 91 113 Rb 0.50000000000000 0.50000000000000 0.85153285108389 85.468 > 91 114 Rb 0.83333333333333 0.50000000000000 0.85153285108389 85.468 > 91 115 Rb 0.16666666666667 0.83333333333333 0.85153285108389 85.468 > 91 116 Rb 0.50000000000000 0.83333333333333 0.85153285108389 85.468 > 91 117 Rb 0.83333333333333 0.83333333333333 0.85153285108389 85.468 > 91 118 Rb 0.00000000000000 0.00000000000000 0.64846714891611 85.468 > 100 119 Rb 0.33333333333333 0.00000000000000 0.64846714891611 85.468 > 100 120 Rb 0.66666666666667 0.00000000000000 0.64846714891611 85.468 > 100 121 Rb 0.00000000000000 0.33333333333333 0.64846714891611 85.468 > 100 122 Rb 0.33333333333333 0.33333333333333 0.64846714891611 85.468 > 100 123 Rb 0.66666666666667 0.33333333333333 0.64846714891611 85.468 > 100 124 Rb 0.00000000000000 0.66666666666667 0.64846714891611 85.468 > 100 125 Rb 0.33333333333333 0.66666666666667 0.64846714891611 85.468 > 100 126 Rb 0.66666666666667 0.66666666666667 0.64846714891611 85.468 > 100 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.1827732 0.0000000 0.0000000 0.0000000 2.1827732 0.0000000 0.0000000 0.0000000 2.1651739 -------------------------- Born effective charges -------------------------- 1 F -1.2732803 0.0000000 0.0000000 0.0000000 -1.0256629 0.0000000 0.0000000 0.0000000 -0.9926682 2 F -1.0256629 0.0000000 0.0000000 0.0000000 -1.2732803 0.0000000 0.0000000 0.0000000 -0.9926682 3 F -1.0994003 0.0000000 0.0000000 0.0000000 -1.0994003 0.0000000 0.0000000 0.0000000 -1.2010238 4 F -1.0994003 0.0000000 0.0000000 0.0000000 -1.0994003 0.0000000 0.0000000 0.0000000 -1.2010238 5 Mg 2.0371086 0.0000000 0.0000000 0.0000000 2.0371086 0.0000000 0.0000000 0.0000000 1.9240870 6 Rb 1.2303176 0.0000000 0.0000000 0.0000000 1.2303176 0.0000000 0.0000000 0.0000000 1.2316486 7 Rb 1.2303176 0.0000000 0.0000000 0.0000000 1.2303176 0.0000000 0.0000000 0.0000000 1.2316486 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 19, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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[ 91, 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 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:02:46]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:02:46]------------------------- 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 -2.034952445000000 2.034952445000000 6.909956085000000 b 2.034952445000000 -2.034952445000000 6.909956085000000 c 2.034952445000000 2.034952445000000 -6.909956085000000 Atomic positions (fractional): 1 F 0.00000000000000 0.50000000000000 0.50000000000000 18.998 2 F 0.50000000000000 0.00000000000000 0.50000000000000 18.998 3 F 0.14506682469814 0.14506682469814 0.00000000000000 18.998 4 F 0.85493317530186 0.85493317530186 0.00000000000000 18.998 5 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 6 Rb 0.35153285108389 0.35153285108389 0.00000000000000 85.468 7 Rb 0.64846714891611 0.64846714891611 0.00000000000000 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.209714670000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.209714670000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.819912170000000 Atomic positions (fractional): 1 F 0.16666666666667 0.00000000000000 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.00000000000000 0.00000000000000 18.998 > 1 3 F 0.83333333333333 0.00000000000000 0.00000000000000 18.998 > 1 4 F 0.16666666666667 0.33333333333333 0.00000000000000 18.998 > 1 5 F 0.50000000000000 0.33333333333333 0.00000000000000 18.998 > 1 6 F 0.83333333333333 0.33333333333333 0.00000000000000 18.998 > 1 7 F 0.16666666666667 0.66666666666667 0.00000000000000 18.998 > 1 8 F 0.50000000000000 0.66666666666667 0.00000000000000 18.998 > 1 9 F 0.83333333333333 0.66666666666667 0.00000000000000 18.998 > 1 10 F 0.00000000000000 0.16666666666667 0.00000000000000 18.998 > 10 11 F 0.33333333333333 0.16666666666667 0.00000000000000 18.998 > 10 12 F 0.66666666666667 0.16666666666667 0.00000000000000 18.998 > 10 13 F 0.00000000000000 0.50000000000000 0.00000000000000 18.998 > 10 14 F 0.33333333333333 0.50000000000000 0.00000000000000 18.998 > 10 15 F 0.66666666666667 0.50000000000000 0.00000000000000 18.998 > 10 16 F 0.00000000000000 0.83333333333333 0.00000000000000 18.998 > 10 17 F 0.33333333333333 0.83333333333333 0.00000000000000 18.998 > 10 18 F 0.66666666666667 0.83333333333333 0.00000000000000 18.998 > 10 19 F 0.00000000000000 0.00000000000000 0.14506682469814 18.998 > 19 20 F 0.33333333333333 0.00000000000000 0.14506682469814 18.998 > 19 21 F 0.66666666666667 0.00000000000000 0.14506682469814 18.998 > 19 22 F 0.00000000000000 0.33333333333333 0.14506682469814 18.998 > 19 23 F 0.33333333333333 0.33333333333333 0.14506682469814 18.998 > 19 24 F 0.66666666666667 0.33333333333333 0.14506682469814 18.998 > 19 25 F 0.00000000000000 0.66666666666667 0.14506682469814 18.998 > 19 26 F 0.33333333333333 0.66666666666667 0.14506682469814 18.998 > 19 27 F 0.66666666666667 0.66666666666667 0.14506682469814 18.998 > 19 28 F 0.16666666666667 0.16666666666667 0.35493317530186 18.998 > 28 29 F 0.50000000000000 0.16666666666667 0.35493317530186 18.998 > 28 30 F 0.83333333333333 0.16666666666667 0.35493317530186 18.998 > 28 31 F 0.16666666666667 0.50000000000000 0.35493317530186 18.998 > 28 32 F 0.50000000000000 0.50000000000000 0.35493317530186 18.998 > 28 33 F 0.83333333333333 0.50000000000000 0.35493317530186 18.998 > 28 34 F 0.16666666666667 0.83333333333333 0.35493317530186 18.998 > 28 35 F 0.50000000000000 0.83333333333333 0.35493317530186 18.998 > 28 36 F 0.83333333333333 0.83333333333333 0.35493317530186 18.998 > 28 37 F 0.00000000000000 0.16666666666667 0.50000000000000 18.998 > 1 38 F 0.33333333333333 0.16666666666667 0.50000000000000 18.998 > 1 39 F 0.66666666666667 0.16666666666667 0.50000000000000 18.998 > 1 40 F 0.00000000000000 0.50000000000000 0.50000000000000 18.998 > 1 41 F 0.33333333333333 0.50000000000000 0.50000000000000 18.998 > 1 42 F 0.66666666666667 0.50000000000000 0.50000000000000 18.998 > 1 43 F 0.00000000000000 0.83333333333333 0.50000000000000 18.998 > 1 44 F 0.33333333333333 0.83333333333333 0.50000000000000 18.998 > 1 45 F 0.66666666666667 0.83333333333333 0.50000000000000 18.998 > 1 46 F 0.16666666666667 0.00000000000000 0.50000000000000 18.998 > 10 47 F 0.50000000000000 0.00000000000000 0.50000000000000 18.998 > 10 48 F 0.83333333333333 0.00000000000000 0.50000000000000 18.998 > 10 49 F 0.16666666666667 0.33333333333333 0.50000000000000 18.998 > 10 50 F 0.50000000000000 0.33333333333333 0.50000000000000 18.998 > 10 51 F 0.83333333333333 0.33333333333333 0.50000000000000 18.998 > 10 52 F 0.16666666666667 0.66666666666667 0.50000000000000 18.998 > 10 53 F 0.50000000000000 0.66666666666667 0.50000000000000 18.998 > 10 54 F 0.83333333333333 0.66666666666667 0.50000000000000 18.998 > 10 55 F 0.16666666666667 0.16666666666667 0.64506682469814 18.998 > 19 56 F 0.50000000000000 0.16666666666667 0.64506682469814 18.998 > 19 57 F 0.83333333333333 0.16666666666667 0.64506682469814 18.998 > 19 58 F 0.16666666666667 0.50000000000000 0.64506682469814 18.998 > 19 59 F 0.50000000000000 0.50000000000000 0.64506682469814 18.998 > 19 60 F 0.83333333333333 0.50000000000000 0.64506682469814 18.998 > 19 61 F 0.16666666666667 0.83333333333333 0.64506682469814 18.998 > 19 62 F 0.50000000000000 0.83333333333333 0.64506682469814 18.998 > 19 63 F 0.83333333333333 0.83333333333333 0.64506682469814 18.998 > 19 64 F 0.00000000000000 0.00000000000000 0.85493317530186 18.998 > 28 65 F 0.33333333333333 0.00000000000000 0.85493317530186 18.998 > 28 66 F 0.66666666666667 0.00000000000000 0.85493317530186 18.998 > 28 67 F 0.00000000000000 0.33333333333333 0.85493317530186 18.998 > 28 68 F 0.33333333333333 0.33333333333333 0.85493317530186 18.998 > 28 69 F 0.66666666666667 0.33333333333333 0.85493317530186 18.998 > 28 70 F 0.00000000000000 0.66666666666667 0.85493317530186 18.998 > 28 71 F 0.33333333333333 0.66666666666667 0.85493317530186 18.998 > 28 72 F 0.66666666666667 0.66666666666667 0.85493317530186 18.998 > 28 73 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 73 74 Mg 0.33333333333333 0.00000000000000 0.00000000000000 24.305 > 73 75 Mg 0.66666666666667 0.00000000000000 0.00000000000000 24.305 > 73 76 Mg 0.00000000000000 0.33333333333333 0.00000000000000 24.305 > 73 77 Mg 0.33333333333333 0.33333333333333 0.00000000000000 24.305 > 73 78 Mg 0.66666666666667 0.33333333333333 0.00000000000000 24.305 > 73 79 Mg 0.00000000000000 0.66666666666667 0.00000000000000 24.305 > 73 80 Mg 0.33333333333333 0.66666666666667 0.00000000000000 24.305 > 73 81 Mg 0.66666666666667 0.66666666666667 0.00000000000000 24.305 > 73 82 Mg 0.16666666666667 0.16666666666667 0.50000000000000 24.305 > 73 83 Mg 0.50000000000000 0.16666666666667 0.50000000000000 24.305 > 73 84 Mg 0.83333333333333 0.16666666666667 0.50000000000000 24.305 > 73 85 Mg 0.16666666666667 0.50000000000000 0.50000000000000 24.305 > 73 86 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 > 73 87 Mg 0.83333333333333 0.50000000000000 0.50000000000000 24.305 > 73 88 Mg 0.16666666666667 0.83333333333333 0.50000000000000 24.305 > 73 89 Mg 0.50000000000000 0.83333333333333 0.50000000000000 24.305 > 73 90 Mg 0.83333333333333 0.83333333333333 0.50000000000000 24.305 > 73 91 Rb 0.00000000000000 0.00000000000000 0.35153285108389 85.468 > 91 92 Rb 0.33333333333333 0.00000000000000 0.35153285108389 85.468 > 91 93 Rb 0.66666666666667 0.00000000000000 0.35153285108389 85.468 > 91 94 Rb 0.00000000000000 0.33333333333333 0.35153285108389 85.468 > 91 95 Rb 0.33333333333333 0.33333333333333 0.35153285108389 85.468 > 91 96 Rb 0.66666666666667 0.33333333333333 0.35153285108389 85.468 > 91 97 Rb 0.00000000000000 0.66666666666667 0.35153285108389 85.468 > 91 98 Rb 0.33333333333333 0.66666666666667 0.35153285108389 85.468 > 91 99 Rb 0.66666666666667 0.66666666666667 0.35153285108389 85.468 > 91 100 Rb 0.16666666666667 0.16666666666667 0.14846714891611 85.468 > 100 101 Rb 0.50000000000000 0.16666666666667 0.14846714891611 85.468 > 100 102 Rb 0.83333333333333 0.16666666666667 0.14846714891611 85.468 > 100 103 Rb 0.16666666666667 0.50000000000000 0.14846714891611 85.468 > 100 104 Rb 0.50000000000000 0.50000000000000 0.14846714891611 85.468 > 100 105 Rb 0.83333333333333 0.50000000000000 0.14846714891611 85.468 > 100 106 Rb 0.16666666666667 0.83333333333333 0.14846714891611 85.468 > 100 107 Rb 0.50000000000000 0.83333333333333 0.14846714891611 85.468 > 100 108 Rb 0.83333333333333 0.83333333333333 0.14846714891611 85.468 > 100 109 Rb 0.16666666666667 0.16666666666667 0.85153285108389 85.468 > 91 110 Rb 0.50000000000000 0.16666666666667 0.85153285108389 85.468 > 91 111 Rb 0.83333333333333 0.16666666666667 0.85153285108389 85.468 > 91 112 Rb 0.16666666666667 0.50000000000000 0.85153285108389 85.468 > 91 113 Rb 0.50000000000000 0.50000000000000 0.85153285108389 85.468 > 91 114 Rb 0.83333333333333 0.50000000000000 0.85153285108389 85.468 > 91 115 Rb 0.16666666666667 0.83333333333333 0.85153285108389 85.468 > 91 116 Rb 0.50000000000000 0.83333333333333 0.85153285108389 85.468 > 91 117 Rb 0.83333333333333 0.83333333333333 0.85153285108389 85.468 > 91 118 Rb 0.00000000000000 0.00000000000000 0.64846714891611 85.468 > 100 119 Rb 0.33333333333333 0.00000000000000 0.64846714891611 85.468 > 100 120 Rb 0.66666666666667 0.00000000000000 0.64846714891611 85.468 > 100 121 Rb 0.00000000000000 0.33333333333333 0.64846714891611 85.468 > 100 122 Rb 0.33333333333333 0.33333333333333 0.64846714891611 85.468 > 100 123 Rb 0.66666666666667 0.33333333333333 0.64846714891611 85.468 > 100 124 Rb 0.00000000000000 0.66666666666667 0.64846714891611 85.468 > 100 125 Rb 0.33333333333333 0.66666666666667 0.64846714891611 85.468 > 100 126 Rb 0.66666666666667 0.66666666666667 0.64846714891611 85.468 > 100 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.1827732 0.0000000 0.0000000 0.0000000 2.1827732 0.0000000 0.0000000 0.0000000 2.1651739 -------------------------- Born effective charges -------------------------- 1 F -1.2732803 0.0000000 0.0000000 0.0000000 -1.0256629 0.0000000 0.0000000 0.0000000 -0.9926682 2 F -1.0256629 0.0000000 0.0000000 0.0000000 -1.2732803 0.0000000 0.0000000 0.0000000 -0.9926682 3 F -1.0994003 0.0000000 0.0000000 0.0000000 -1.0994003 0.0000000 0.0000000 0.0000000 -1.2010238 4 F -1.0994003 0.0000000 0.0000000 0.0000000 -1.0994003 0.0000000 0.0000000 0.0000000 -1.2010238 5 Mg 2.0371086 0.0000000 0.0000000 0.0000000 2.0371086 0.0000000 0.0000000 0.0000000 1.9240870 6 Rb 1.2303176 0.0000000 0.0000000 0.0000000 1.2303176 0.0000000 0.0000000 0.0000000 1.2316486 7 Rb 1.2303176 0.0000000 0.0000000 0.0000000 1.2303176 0.0000000 0.0000000 0.0000000 1.2316486 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 4 12 24 ] Grid generation matrix: [ 0 12 12 ] [ 12 0 12 ] [ 4 4 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: 0.86, Number of G-points: 311, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/126) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 2.447 ( 0.000 0.000 0.000) 0.000 2.447 ( 0.000 0.000 0.000) 0.000 3.602 ( 0.000 0.000 0.000) 0.000 4.067 ( 0.000 0.000 0.000) 0.000 4.067 ( 0.000 0.000 0.000) 0.000 4.263 ( 0.000 0.000 0.000) 0.000 5.505 ( 0.000 0.000 0.000) 0.000 5.505 ( 0.000 0.000 0.000) 0.000 5.672 ( 0.000 0.000 0.000) 0.000 5.672 ( 0.000 0.000 0.000) 0.000 6.240 ( 0.000 0.000 0.000) 0.000 8.213 ( 0.000 0.000 0.000) 0.000 8.213 ( 0.000 0.000 0.000) 0.000 9.465 ( 0.000 0.000 0.000) 0.000 9.726 ( 0.000 0.000 0.000) 0.000 12.195 ( 0.000 0.000 0.000) 0.000 12.195 ( 0.000 0.000 0.000) 0.000 12.480 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/126) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.465 ( 22.869 0.000 6.766) 23.849 1.721 ( 21.298 0.000 2.967) 21.504 2.484 ( 1.438 -0.000 -2.093) 2.540 2.531 ( 25.864 0.000 2.658) 26.000 2.671 ( 6.925 0.000 2.668) 7.422 3.228 ( -7.102 0.000 0.580) 7.126 4.187 ( 2.437 -0.000 0.020) 2.437 4.350 ( 1.477 -0.000 -3.325) 3.638 5.096 ( -9.049 0.000 0.281) 9.053 5.703 ( 11.794 -0.000 0.256) 11.797 5.732 ( 2.196 -0.000 -0.863) 2.360 5.841 ( 9.663 0.000 1.078) 9.723 6.102 ( 14.667 -0.000 -10.001) 17.752 7.134 ( 19.027 0.000 3.374) 19.324 7.950 ( -7.983 0.000 -0.134) 7.984 8.879 ( -14.731 -0.000 -3.197) 15.074 9.260 ( -9.428 0.000 5.135) 10.735 10.392 ( 25.894 -0.000 -16.020) 30.449 12.164 ( -0.798 0.000 0.009) 0.798 12.451 ( -4.722 0.000 12.392) 13.262 13.673 ( -13.246 0.000 0.535) 13.257 ======================= Grid point 2 (3/126) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.457 ( 0.000 0.000 0.000) 0.000 2.498 ( 0.000 0.000 0.000) 0.000 2.584 ( 0.000 -0.000 -0.000) 0.000 2.660 ( 0.000 0.000 0.000) 0.000 2.876 ( 0.000 0.000 0.000) 0.000 3.606 ( 0.000 0.000 0.000) 0.000 4.261 ( 0.000 0.000 0.000) 0.000 4.326 ( 0.000 0.000 0.000) 0.000 4.717 ( 0.000 0.000 0.000) 0.000 5.804 ( 0.000 0.000 0.000) 0.000 6.000 ( 0.000 -0.000 -0.000) 0.000 6.366 ( 0.000 0.000 0.000) 0.000 6.597 ( 0.000 0.000 0.000) 0.000 7.523 ( 0.000 0.000 0.000) 0.000 8.117 ( -0.000 0.000 0.000) 0.000 8.207 ( 0.000 0.000 0.000) 0.000 8.731 ( 0.000 0.000 0.000) 0.000 12.122 ( -0.000 0.000 0.000) 0.000 12.133 ( 0.000 -0.000 0.000) 0.000 12.159 ( 0.000 -0.000 -0.000) 0.000 12.624 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 5 (4/126) ======================= q-point: ( 0.00 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.588 ( 15.469 15.469 0.000) 21.876 0.734 ( 17.101 17.101 0.000) 24.185 1.381 ( 31.363 31.363 0.000) 44.354 2.483 ( 1.448 1.448 0.000) 2.048 2.504 ( 2.683 2.683 0.000) 3.794 3.468 ( -5.573 -5.573 0.000) 7.881 4.194 ( 5.775 5.775 0.000) 8.167 4.296 ( 1.247 1.247 0.000) 1.764 5.090 ( 11.924 11.924 0.000) 16.863 5.422 ( -9.085 -9.085 0.000) 12.848 5.477 ( -1.451 -1.451 0.000) 2.052 5.748 ( 3.575 3.575 0.000) 5.056 5.839 ( 4.525 4.525 0.000) 6.400 6.502 ( 9.585 9.585 0.000) 13.555 8.315 ( 5.021 5.021 0.000) 7.101 9.402 ( -3.094 -3.094 0.000) 4.375 9.412 ( -9.279 -9.279 0.000) 13.123 10.021 ( 5.268 5.268 0.000) 7.450 12.060 ( -6.447 -6.447 0.000) 9.118 12.432 ( -2.157 -2.157 0.000) 3.050 13.983 ( 0.999 0.999 0.000) 1.413 ======================= Grid point 6 (5/126) ======================= q-point: ( 0.00 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.968 ( 21.365 2.617 1.151) 21.555 2.111 ( 16.383 1.158 3.518) 16.797 2.531 ( 0.872 2.101 -0.800) 2.412 2.718 ( 1.930 2.519 -3.420) 4.666 3.027 ( -1.186 -2.974 4.676) 5.667 3.143 ( 12.600 3.545 1.941) 13.232 4.341 ( 0.079 0.103 -3.088) 3.091 4.378 ( 1.918 10.498 -0.135) 10.673 4.827 ( -8.190 -6.952 0.823) 10.774 5.579 ( 4.374 -17.919 0.838) 18.464 5.850 ( 1.662 6.312 -0.917) 6.591 6.212 ( 5.530 -0.497 -3.023) 6.322 6.488 ( 18.882 13.683 -3.286) 23.549 7.496 ( 17.713 -1.712 2.144) 17.924 8.013 ( -9.692 20.982 -0.435) 23.116 8.576 ( -12.142 -1.755 -3.677) 12.807 9.008 ( -11.378 -4.053 4.529) 12.900 10.879 ( 26.849 -8.469 -8.179) 29.316 11.936 ( 1.229 -16.536 -1.628) 16.661 12.384 ( -2.393 -0.090 9.680) 9.972 13.468 ( -17.920 9.921 0.219) 20.484 ======================= Grid point 7 (6/126) ======================= q-point: ( 0.00 -0.50 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.335 ( -12.306 -0.233 -0.675) 12.327 2.433 ( -10.367 3.506 -1.205) 11.010 2.536 ( -0.655 3.283 0.740) 3.429 2.671 ( -0.971 1.765 2.934) 3.559 2.994 ( 6.083 -0.113 -3.652) 7.096 3.451 ( -7.796 -4.371 -2.706) 9.339 4.298 ( -1.221 -1.126 1.917) 2.537 4.409 ( -1.145 12.952 0.083) 13.003 4.698 ( 5.806 -7.766 -0.677) 9.720 5.668 ( -2.557 -21.181 -0.648) 21.344 5.871 ( -0.738 5.967 -0.217) 6.016 6.243 ( -4.680 -3.239 3.982) 6.946 6.761 ( -13.432 19.961 2.935) 24.238 7.792 ( 4.399 15.653 0.299) 16.262 7.903 ( -10.952 0.610 -3.314) 11.459 8.319 ( 9.295 -1.593 0.233) 9.433 8.810 ( 10.252 -4.234 1.528) 11.196 11.307 ( -22.358 -18.604 3.369) 29.280 11.976 ( -5.435 -9.930 -0.027) 11.320 12.484 ( 1.193 1.839 -4.863) 5.334 13.066 ( 21.416 12.125 -0.432) 24.614 ======================= Grid point 8 (7/126) ======================= q-point: ( 0.00 -0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.122 ( -16.972 8.728 -13.398) 23.319 1.257 ( -23.352 3.743 -7.253) 24.738 2.088 ( -29.386 17.799 -5.283) 34.760 2.497 ( -1.386 3.984 1.379) 4.438 2.578 ( -5.052 0.566 0.470) 5.105 3.322 ( 6.529 -4.370 1.023) 7.923 4.271 ( -2.872 10.143 0.694) 10.564 4.313 ( -1.410 0.777 1.443) 2.162 5.166 ( 3.607 -2.468 6.179) 7.568 5.352 ( -9.272 -5.608 3.765) 11.471 5.533 ( -7.513 -7.444 2.507) 10.870 5.857 ( -6.826 10.793 -3.011) 13.121 5.988 ( -3.700 7.360 -2.756) 8.686 6.773 ( -16.056 3.057 -0.983) 16.374 8.317 ( 3.715 17.431 0.476) 17.829 9.117 ( 11.534 -4.834 4.229) 13.202 9.397 ( 7.347 -3.997 -7.166) 11.014 9.897 ( -19.741 0.916 26.327) 32.919 11.971 ( 2.705 -14.896 0.277) 15.142 12.557 ( 3.323 0.230 -15.925) 16.269 13.962 ( 8.347 2.545 -1.395) 8.837 ======================= Grid point 9 (8/126) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 213 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.261 ( 16.944 16.944 0.000) 23.963 1.381 ( 14.368 14.368 0.000) 20.320 2.477 ( 21.118 21.118 0.000) 29.866 2.542 ( 1.315 1.315 0.000) 1.860 2.653 ( 4.391 4.391 0.000) 6.209 3.223 ( -5.578 -5.578 0.000) 7.889 4.326 ( -0.152 -0.152 0.000) 0.215 4.482 ( 7.408 7.408 0.000) 10.477 5.039 ( -9.206 -9.206 0.000) 13.020 5.374 ( -3.637 -3.637 0.000) 5.143 5.637 ( 11.394 11.394 0.000) 16.113 5.939 ( 5.285 5.285 0.000) 7.474 6.148 ( 12.537 12.537 0.000) 17.730 6.903 ( 9.425 9.425 0.000) 13.329 8.622 ( 9.740 9.740 0.000) 13.775 9.020 ( -9.525 -9.525 0.000) 13.471 9.206 ( -6.573 -6.573 0.000) 9.296 10.214 ( 4.432 4.432 0.000) 6.268 11.696 ( -10.762 -10.762 0.000) 15.220 12.330 ( -2.413 -2.413 0.000) 3.412 14.000 ( -0.614 -0.614 0.000) 0.868 ======================= Grid point 10 (9/126) ======================= q-point: ( 0.00 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.349 ( 11.567 1.637 -0.466) 11.692 2.462 ( 11.895 2.949 2.647) 12.537 2.594 ( -0.083 3.118 1.080) 3.300 2.791 ( -1.928 1.951 -3.545) 4.482 2.933 ( 0.040 2.001 3.284) 3.846 3.365 ( 4.207 -1.866 -0.286) 4.611 4.285 ( -0.154 -3.255 -1.228) 3.482 4.524 ( -5.490 -8.165 -0.567) 9.855 4.720 ( 2.135 15.437 0.121) 15.585 5.210 ( -0.785 -20.947 0.636) 20.972 6.008 ( 1.169 5.164 -2.131) 5.707 6.195 ( 0.979 -4.395 0.732) 4.562 7.220 ( 13.288 21.285 -0.957) 25.110 7.778 ( 15.235 -3.981 0.753) 15.765 8.273 ( -8.988 10.806 -0.453) 14.063 8.374 ( -9.047 14.260 -4.858) 17.573 8.648 ( -11.091 -6.330 5.472) 13.894 10.904 ( 6.100 -22.610 -1.653) 23.477 11.820 ( 15.349 -11.519 -4.580) 19.730 12.362 ( 2.287 -2.014 5.870) 6.614 13.318 ( -17.147 11.619 0.553) 20.720 ======================= Grid point 11 (10/126) ======================= q-point: ( 0.00 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 580 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.106 ( -13.698 6.249 -4.787) 15.799 2.264 ( -14.528 4.589 -5.684) 16.261 2.585 ( -2.264 3.999 0.354) 4.609 2.699 ( -2.322 4.082 5.875) 7.521 3.036 ( 2.055 -4.156 -4.766) 6.649 3.245 ( -7.272 1.960 -1.137) 7.617 4.226 ( -1.298 -2.780 3.832) 4.909 4.630 ( 3.137 -0.666 0.713) 3.285 4.674 ( 0.800 3.359 0.580) 3.501 5.263 ( 2.375 -12.586 -0.836) 12.835 5.833 ( -11.087 -3.559 5.407) 12.838 6.206 ( 2.015 7.302 -1.257) 7.679 6.846 ( -18.196 21.067 1.762) 27.893 7.486 ( -16.354 -2.974 -1.847) 16.724 8.474 ( 9.873 5.047 2.374) 11.339 8.536 ( 11.013 19.831 -1.949) 22.768 8.928 ( 11.931 -6.956 1.090) 13.854 10.528 ( -23.384 -10.619 6.612) 26.519 11.545 ( -4.992 -18.235 0.445) 18.911 12.542 ( 6.248 -3.621 -10.289) 12.570 13.648 ( 13.268 7.753 1.336) 15.425 ======================= Grid point 13 (11/126) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.904 ( 11.148 11.148 0.000) 15.766 1.928 ( 14.967 14.967 0.000) 21.166 2.599 ( 1.641 1.641 0.000) 2.321 2.842 ( 4.604 4.604 0.000) 6.511 2.923 ( -1.295 -1.295 0.000) 1.832 3.198 ( 6.566 6.566 0.000) 9.286 4.271 ( -2.510 -2.510 0.000) 3.550 4.688 ( -7.740 -7.740 0.000) 10.947 4.705 ( 1.589 1.589 0.000) 2.247 5.221 ( -2.183 -2.183 0.000) 3.088 5.873 ( 1.503 1.503 0.000) 2.125 6.141 ( 4.274 4.274 0.000) 6.044 6.900 ( 21.461 21.461 0.000) 30.350 7.247 ( 7.230 7.230 0.000) 10.224 8.654 ( -8.161 -8.161 0.000) 11.542 8.861 ( -10.226 -10.226 0.000) 14.462 9.054 ( 10.035 10.035 0.000) 14.192 10.407 ( 5.285 5.285 0.000) 7.474 11.248 ( -9.907 -9.907 0.000) 14.010 12.259 ( -0.906 -0.906 0.000) 1.281 13.905 ( -4.236 -4.236 0.000) 5.990 ======================= Grid point 14 (12/126) ======================= q-point: ( 0.00 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.561 ( 4.442 2.921 -0.885) 5.389 2.592 ( -0.018 1.257 -0.956) 1.579 2.697 ( 1.191 3.665 1.561) 4.158 2.770 ( -1.566 1.690 0.826) 2.448 3.058 ( 1.870 4.081 -0.061) 4.490 3.279 ( -3.347 -5.546 -0.831) 6.531 4.227 ( 1.710 -3.722 0.471) 4.123 4.278 ( -3.545 -6.230 -0.508) 7.186 4.735 ( -0.157 -21.561 0.081) 21.562 5.076 ( 0.765 15.210 0.299) 15.232 5.971 ( -2.139 -7.637 -1.245) 8.028 6.248 ( 1.806 7.323 1.018) 7.611 7.735 ( -3.956 16.465 1.721) 17.021 7.952 ( 12.369 -6.457 -0.427) 13.960 8.024 ( -11.708 -6.708 -3.303) 13.892 8.384 ( 2.954 -3.390 2.598) 5.193 8.858 ( -0.767 27.857 0.047) 27.868 10.510 ( -1.264 -13.639 0.085) 13.698 11.760 ( -1.334 -13.314 -2.286) 13.575 12.370 ( 2.905 -2.542 1.695) 4.216 13.325 ( 0.537 5.887 -0.007) 5.911 ======================= Grid point 15 (13/126) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 318 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.060 ( -10.051 10.051 -7.844) 16.235 2.108 ( -12.083 12.083 -7.766) 18.770 2.603 ( -3.143 3.143 0.555) 4.479 2.722 ( -5.026 5.026 6.358) 9.537 2.993 ( 2.858 -2.858 -3.974) 5.668 3.208 ( -4.690 4.690 -0.654) 6.665 4.175 ( 1.279 -1.279 4.333) 4.695 4.622 ( 8.037 -8.037 2.557) 11.650 4.706 ( -1.503 1.503 -0.061) 2.126 5.296 ( 2.002 -2.002 -2.933) 4.077 5.548 ( -6.420 6.420 10.489) 13.872 6.366 ( -2.029 2.029 -6.248) 6.875 6.883 ( -20.010 20.010 1.164) 28.322 7.233 ( -7.214 7.214 0.638) 10.222 8.578 ( 8.513 -8.513 -0.718) 12.061 8.988 ( 9.984 -9.984 0.374) 14.125 9.059 ( -9.988 9.988 -0.241) 14.127 10.069 ( -10.987 10.987 10.667) 18.847 11.251 ( 9.938 -9.938 -0.132) 14.056 12.572 ( 6.318 -6.318 -12.250) 15.163 13.871 ( 2.650 -2.650 2.151) 4.321 ======================= Grid point 17 (14/126) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 213 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.288 ( 7.561 7.561 0.000) 10.693 2.420 ( 8.230 8.230 0.000) 11.639 2.690 ( 2.832 2.832 0.000) 4.005 2.838 ( -1.229 -1.229 0.000) 1.738 3.013 ( 3.559 3.559 0.000) 5.034 3.341 ( -0.429 -0.429 0.000) 0.607 4.145 ( -3.064 -3.064 0.000) 4.333 4.418 ( -5.320 -5.320 0.000) 7.524 4.521 ( -8.787 -8.787 0.000) 12.427 5.298 ( 4.611 4.611 0.000) 6.521 5.843 ( -2.366 -2.366 0.000) 3.346 6.292 ( 3.407 3.407 0.000) 4.818 7.487 ( 4.470 4.470 0.000) 6.322 7.731 ( 17.565 17.565 0.000) 24.840 8.367 ( -5.503 -5.503 0.000) 7.782 8.389 ( -12.385 -12.385 0.000) 17.515 9.307 ( 1.116 1.116 0.000) 1.579 10.668 ( 7.604 7.604 0.000) 10.754 11.006 ( -0.870 -0.870 0.000) 1.231 12.254 ( 0.471 0.471 0.000) 0.667 13.655 ( -7.693 -7.693 0.000) 10.880 ======================= Grid point 18 (15/126) ======================= q-point: ( 0.00 -0.75 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.594 ( -3.088 3.840 -4.325) 6.556 2.658 ( -0.880 0.888 -2.555) 2.844 2.760 ( 0.480 1.058 1.841) 2.177 2.821 ( 1.445 5.255 1.760) 5.727 3.017 ( -7.179 -3.360 -0.983) 7.987 3.174 ( 1.129 -0.305 2.427) 2.695 4.144 ( -2.042 -1.098 -0.580) 2.390 4.202 ( 3.658 -4.253 1.744) 5.875 4.393 ( 4.945 -14.451 -0.057) 15.274 5.390 ( 2.434 11.791 -0.231) 12.042 5.721 ( -6.383 -6.787 1.098) 9.381 6.451 ( 3.100 4.871 -1.972) 6.101 7.618 ( -9.540 -2.774 -0.432) 9.945 7.873 ( -10.648 11.213 5.347) 16.362 8.044 ( 10.954 -8.602 -0.877) 13.955 8.458 ( 5.322 -1.485 -2.188) 5.943 9.252 ( 4.082 3.131 -0.031) 5.145 10.543 ( 1.794 17.552 0.946) 17.669 11.254 ( -18.656 -11.432 -0.008) 21.880 12.382 ( 3.371 -2.828 -1.374) 4.610 13.474 ( 9.784 -4.652 -0.165) 10.835 ======================= Grid point 21 (16/126) ======================= q-point: ( 0.00 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.522 ( 3.846 3.846 0.000) 5.439 2.620 ( 2.744 2.744 0.000) 3.880 2.768 ( 0.042 0.042 0.000) 0.059 2.848 ( 1.723 1.723 0.000) 2.437 3.126 ( 1.884 1.884 0.000) 2.664 3.212 ( -4.932 -4.932 0.000) 6.975 4.067 ( -0.588 -0.588 0.000) 0.832 4.147 ( -7.984 -7.984 0.000) 11.291 4.256 ( -2.593 -2.593 0.000) 3.666 5.489 ( 3.960 3.960 0.000) 5.601 5.729 ( -2.605 -2.605 0.000) 3.685 6.444 ( 3.957 3.957 0.000) 5.595 7.618 ( 2.011 2.011 0.000) 2.845 7.902 ( -10.412 -10.412 0.000) 14.725 8.098 ( -1.159 -1.159 0.000) 1.639 8.381 ( 7.368 7.368 0.000) 10.420 9.201 ( -4.274 -4.274 0.000) 6.045 11.006 ( 7.992 7.992 0.000) 11.302 11.113 ( 4.053 4.053 0.000) 5.732 12.280 ( 0.636 0.636 0.000) 0.899 13.319 ( -7.782 -7.782 0.000) 11.006 ======================= Grid point 25 (17/126) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.602 ( 0.000 0.000 0.000) 0.000 2.695 ( -0.000 -0.000 0.000) 0.000 2.728 ( 0.000 0.000 0.000) 0.000 2.940 ( 0.000 0.000 0.000) 0.000 3.044 ( 0.000 0.000 0.000) 0.000 3.164 ( 0.000 0.000 0.000) 0.000 3.968 ( 0.000 0.000 0.000) 0.000 4.065 ( 0.000 0.000 0.000) 0.000 4.204 ( 0.000 0.000 0.000) 0.000 5.577 ( 0.000 0.000 0.000) 0.000 5.670 ( 0.000 0.000 0.000) 0.000 6.551 ( 0.000 0.000 0.000) 0.000 7.656 ( 0.000 0.000 0.000) 0.000 7.658 ( 0.000 0.000 0.000) 0.000 8.051 ( 0.000 0.000 0.000) 0.000 8.553 ( 0.000 0.000 0.000) 0.000 9.095 ( 0.000 0.000 0.000) 0.000 11.200 ( 0.000 0.000 0.000) 0.000 11.211 ( 0.000 0.000 0.000) 0.000 12.295 ( 0.000 0.000 0.000) 0.000 13.132 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 51 (18/126) ======================= q-point: ( 0.04 -0.04 -0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.410 ( -21.238 0.000 0.000) 21.238 0.617 ( -29.476 0.000 0.000) 29.476 0.939 ( -44.201 0.000 0.000) 44.201 2.456 ( -0.836 0.000 0.000) 0.836 2.486 ( -3.528 0.000 0.000) 3.528 3.532 ( 6.044 -0.000 -0.000) 6.044 4.086 ( -1.733 0.000 0.000) 1.733 4.283 ( -1.821 0.000 0.000) 1.821 4.996 ( -15.595 0.000 0.000) 15.595 5.541 ( -3.586 0.000 0.000) 3.586 5.549 ( 9.870 -0.000 -0.000) 9.870 5.681 ( -0.883 0.000 0.000) 0.883 5.785 ( -4.218 0.000 0.000) 4.218 6.399 ( -13.288 0.000 0.000) 13.288 8.183 ( 2.965 -0.000 -0.000) 2.965 9.434 ( 3.006 -0.000 -0.000) 3.006 9.520 ( 12.720 -0.000 -0.000) 12.720 9.972 ( -10.217 0.000 0.000) 10.217 12.191 ( 0.401 -0.000 -0.000) 0.401 12.455 ( 2.341 -0.000 -0.000) 2.341 13.935 ( 2.213 -0.000 -0.000) 2.213 ======================= Grid point 52 (19/126) ======================= q-point: ( 0.04 0.21 -0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.034 ( 18.545 0.000 14.974) 23.836 1.239 ( 25.368 0.000 4.781) 25.814 1.872 ( 35.870 0.000 9.077) 37.001 2.453 ( 1.526 -0.000 -2.754) 3.148 2.575 ( 4.604 -0.000 -0.034) 4.604 3.373 ( -6.968 -0.000 -1.313) 7.090 4.134 ( 2.562 -0.000 0.173) 2.568 4.314 ( 2.051 -0.000 -1.686) 2.655 5.181 ( 6.445 -0.000 -9.971) 11.873 5.478 ( 2.542 0.000 5.261) 5.842 5.651 ( 6.204 -0.000 -0.029) 6.204 5.710 ( 2.459 0.000 0.291) 2.477 5.877 ( 7.355 -0.000 -4.857) 8.814 6.750 ( 18.122 0.000 2.541) 18.299 8.092 ( -5.740 0.000 -0.122) 5.741 9.167 ( -12.237 -0.000 -4.554) 13.057 9.440 ( -7.914 0.000 7.463) 10.878 9.894 ( 23.332 -0.000 -27.429) 36.010 12.180 ( -0.693 0.000 0.009) 0.693 12.523 ( -0.934 0.000 11.174) 11.213 13.926 ( -13.164 0.000 5.864) 14.412 ======================= Grid point 53 (20/126) ======================= q-point: ( 0.04 0.46 -0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.364 ( 16.470 -0.000 -0.707) 16.485 2.371 ( 7.770 0.000 1.417) 7.898 2.499 ( 0.593 -0.000 -1.118) 1.266 2.653 ( 1.039 -0.000 -2.447) 2.658 2.996 ( -7.550 0.000 3.493) 8.319 3.506 ( 9.670 0.000 4.136) 10.517 4.253 ( 0.805 -0.000 -0.111) 0.812 4.316 ( 0.883 -0.000 -2.129) 2.305 4.787 ( -6.418 0.000 1.482) 6.587 5.792 ( 1.088 -0.000 -0.301) 1.129 5.975 ( 2.484 0.000 0.364) 2.510 6.275 ( 8.103 -0.000 0.457) 8.116 6.483 ( 10.719 -0.000 -8.163) 13.473 7.601 ( -6.904 0.000 -0.147) 6.906 7.918 ( 14.420 0.000 3.871) 14.930 8.335 ( -9.124 0.000 -0.258) 9.127 8.855 ( -10.061 -0.000 -1.728) 10.209 11.517 ( 34.079 -0.000 -4.410) 34.363 12.137 ( -0.398 0.000 0.006) 0.398 12.402 ( -6.900 0.000 5.728) 8.967 12.930 ( -21.939 0.000 0.739) 21.952 ======================= Grid point 54 (21/126) ======================= q-point: ( 0.04 -0.29 -0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.943 ( -23.148 0.000 -1.714) 23.212 2.100 ( -15.534 -0.000 -1.769) 15.635 2.508 ( -0.795 0.000 1.325) 1.545 2.692 ( -1.649 0.000 3.008) 3.430 3.060 ( -5.306 -0.000 -6.206) 8.165 3.105 ( -8.914 -0.000 -1.746) 9.084 4.230 ( -1.677 0.000 0.071) 1.679 4.367 ( 0.001 0.000 3.238) 3.238 4.908 ( 8.552 -0.000 -1.753) 8.730 5.771 ( -1.649 0.000 0.506) 1.725 5.879 ( -6.021 -0.000 -0.673) 6.059 6.059 ( -11.058 0.000 -0.669) 11.078 6.412 ( -13.543 0.000 9.555) 16.574 7.518 ( -18.257 -0.000 -2.990) 18.500 7.773 ( 8.962 -0.000 0.137) 8.963 8.594 ( 12.553 0.000 3.533) 13.041 9.050 ( 11.143 -0.000 -4.448) 11.998 10.970 ( -30.443 0.000 9.053) 31.761 12.149 ( 0.688 -0.000 -0.007) 0.688 12.365 ( 3.123 -0.000 -8.076) 8.659 13.344 ( 19.324 -0.000 -1.026) 19.351 ======================= Grid point 56 (22/126) ======================= q-point: ( 0.04 0.21 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.522 ( 21.392 5.687 6.138) 22.970 1.722 ( 21.314 0.921 4.949) 21.900 2.501 ( 3.183 2.254 -2.130) 4.444 2.631 ( 11.512 5.849 -2.224) 13.103 2.711 ( 14.913 5.667 6.026) 17.054 3.189 ( -6.307 -3.239 0.519) 7.109 4.327 ( 2.137 11.953 -0.179) 12.144 4.334 ( 1.285 -1.292 -3.273) 3.746 5.007 ( -8.999 -7.456 -0.335) 11.691 5.488 ( 4.540 -11.599 0.642) 12.472 5.772 ( 8.052 1.280 -6.533) 10.448 6.065 ( 12.648 1.216 -1.244) 12.767 6.107 ( 11.070 15.044 0.342) 18.681 7.127 ( 18.002 -0.160 2.184) 18.134 8.195 ( -7.760 21.048 -0.727) 22.444 8.848 ( -13.887 -3.014 -3.228) 14.572 9.223 ( -9.541 -3.688 5.183) 11.467 10.348 ( 24.219 -3.962 -15.419) 28.982 11.936 ( -0.921 -18.020 -0.782) 18.061 12.463 ( -4.886 -0.575 14.231) 15.057 13.768 ( -11.545 7.363 -0.840) 13.719 ======================= Grid point 57 (23/126) ======================= q-point: ( 0.04 -0.54 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.464 ( 0.000 0.752 0.000) 0.752 2.532 ( 0.000 3.037 -0.000) 3.037 2.582 ( 0.000 -0.087 -0.000) 0.087 2.680 ( 0.000 1.812 0.000) 1.812 2.904 ( 0.000 2.625 0.000) 2.625 3.531 ( 0.000 -6.021 0.000) 6.021 4.312 ( 0.000 -1.053 0.000) 1.053 4.421 ( 0.000 13.452 0.000) 13.452 4.634 ( 0.000 -7.374 0.000) 7.374 5.695 ( 0.000 -22.055 0.000) 22.055 5.877 ( 0.000 5.465 0.000) 5.465 6.293 ( 0.000 -4.162 0.000) 4.162 6.915 ( 0.000 21.521 0.000) 21.521 7.708 ( 0.000 17.700 0.000) 17.700 8.100 ( -0.000 -1.717 0.000) 1.717 8.180 ( 0.000 -2.639 0.000) 2.639 8.684 ( 0.000 -4.366 0.000) 4.366 11.536 ( -0.000 -30.002 0.000) 30.002 12.084 ( 0.000 -3.850 -0.000) 3.850 12.576 ( -0.000 -4.249 0.000) 4.249 12.692 ( 0.000 23.861 -0.000) 23.861 ======================= Grid point 60 (24/126) ======================= q-point: ( 0.04 -0.04 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.981 ( 9.770 22.043 0.000) 24.111 1.191 ( 3.287 24.489 0.000) 24.709 2.037 ( 20.136 31.040 0.000) 36.999 2.505 ( 2.116 0.988 -0.000) 2.335 2.589 ( 1.682 4.827 0.000) 5.112 3.332 ( -4.595 -7.207 -0.000) 8.547 4.275 ( 11.364 2.893 -0.000) 11.726 4.330 ( -0.140 1.882 0.000) 1.887 5.221 ( -8.167 -10.230 -0.000) 13.090 5.378 ( 1.191 8.454 0.000) 8.538 5.596 ( -4.697 17.935 0.000) 18.539 5.804 ( 7.231 2.042 -0.000) 7.514 5.958 ( 5.517 6.848 0.000) 8.794 6.763 ( 4.245 15.266 0.000) 15.845 8.321 ( 17.302 -3.494 -0.000) 17.652 9.178 ( -5.487 -13.086 -0.000) 14.189 9.308 ( -3.355 -6.086 -0.000) 6.949 10.194 ( -1.097 11.818 0.000) 11.869 11.978 ( -15.303 -2.285 0.000) 15.473 12.374 ( -1.671 -3.203 -0.000) 3.613 13.941 ( 5.698 -5.050 -0.000) 7.614 ======================= Grid point 61 (25/126) ======================= q-point: ( 0.04 0.21 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.053 ( 16.725 5.475 0.897) 17.621 2.158 ( 16.964 3.907 5.574) 18.279 2.583 ( 1.012 2.742 0.350) 2.943 2.790 ( 2.161 4.221 -4.059) 6.242 2.961 ( -2.075 -3.069 3.429) 5.047 3.230 ( 8.515 4.400 0.528) 9.599 4.288 ( -0.154 -3.561 -2.750) 4.502 4.647 ( -1.357 4.154 -1.046) 4.493 4.678 ( -3.112 0.331 0.107) 3.131 5.242 ( -2.360 -13.129 1.177) 13.392 5.944 ( 6.063 -0.146 -6.432) 8.840 6.165 ( 1.311 1.100 3.339) 3.752 6.873 ( 19.292 21.189 -1.113) 28.678 7.458 ( 15.785 -1.761 1.109) 15.921 8.496 ( -11.783 6.672 0.281) 13.544 8.562 ( -8.927 17.649 -4.720) 20.334 8.890 ( -11.717 -7.139 4.738) 14.515 10.658 ( 17.757 -11.688 -6.590) 22.257 11.569 ( 6.594 -18.141 -2.157) 19.423 12.359 ( -1.720 -1.911 8.961) 9.322 13.661 ( -14.802 7.467 -0.221) 16.580 ======================= Grid point 62 (26/126) ======================= q-point: ( 0.04 -0.54 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.360 ( -10.441 2.570 -1.798) 10.902 2.508 ( -8.748 3.675 -2.260) 9.754 2.614 ( -0.205 4.018 -0.713) 4.086 2.723 ( -0.397 3.054 3.775) 4.872 2.996 ( 1.685 0.345 -3.546) 3.941 3.359 ( -3.693 -4.234 0.283) 5.626 4.258 ( -1.655 -2.667 1.509) 3.483 4.512 ( 5.218 -9.133 0.696) 10.542 4.719 ( -2.265 14.961 0.231) 15.133 5.224 ( 1.392 -20.421 -0.782) 20.483 5.978 ( -3.209 1.442 0.813) 3.611 6.191 ( -0.703 0.629 1.343) 1.641 7.190 ( -14.303 21.164 2.254) 25.643 7.809 ( -14.811 -4.237 -2.609) 15.624 8.268 ( 10.113 -2.990 -0.365) 10.552 8.324 ( 8.789 28.825 0.976) 30.151 8.693 ( 10.258 -6.796 0.981) 12.344 10.867 ( -9.108 -21.987 2.225) 23.902 11.765 ( -14.562 -11.227 0.988) 18.414 12.461 ( 1.221 -2.880 -4.520) 5.497 13.327 ( 16.671 11.331 -0.288) 20.159 ======================= Grid point 63 (27/126) ======================= q-point: ( 0.04 -0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.374 ( -14.645 14.645 -11.464) 23.673 1.436 ( -13.966 13.966 -5.906) 20.615 2.454 ( -12.958 12.958 1.829) 18.417 2.609 ( -8.731 8.731 -6.465) 13.937 2.620 ( -4.401 4.401 3.653) 7.217 3.219 ( 5.246 -5.246 0.361) 7.428 4.299 ( 0.402 -0.402 2.880) 2.936 4.484 ( -7.379 7.379 -0.185) 10.437 5.022 ( 9.304 -9.304 1.641) 13.260 5.394 ( 3.555 -3.555 -1.975) 5.401 5.449 ( -10.750 10.750 15.330) 21.590 6.075 ( -7.205 7.205 -9.508) 13.937 6.153 ( -11.505 11.505 -0.597) 16.281 6.899 ( -9.390 9.390 0.345) 13.284 8.624 ( -9.772 9.772 -0.131) 13.820 8.972 ( 9.159 -9.159 3.492) 13.415 9.283 ( 7.049 -7.049 -6.331) 11.809 9.978 ( -8.332 8.332 22.068) 25.017 11.697 ( 10.754 -10.754 -0.095) 15.209 12.511 ( 4.041 -4.041 -17.041) 17.973 13.985 ( 1.113 -1.113 1.960) 2.514 ======================= Grid point 64 (28/126) ======================= q-point: ( 0.04 -0.04 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.650 ( 11.739 20.371 0.000) 23.511 1.725 ( 5.775 18.087 0.000) 18.986 2.563 ( 1.837 0.899 -0.000) 2.046 2.750 ( 4.164 4.653 0.000) 6.244 2.849 ( 9.423 13.379 0.000) 16.364 3.129 ( -1.045 -2.242 -0.000) 2.474 4.323 ( -2.465 -0.227 0.000) 2.476 4.589 ( 10.522 3.845 -0.000) 11.202 4.851 ( -8.120 -9.058 -0.000) 12.165 5.290 ( -6.025 -3.708 0.000) 7.075 5.916 ( -5.735 12.599 0.000) 13.843 6.012 ( 8.076 1.933 -0.000) 8.304 6.473 ( 19.779 18.986 -0.000) 27.416 7.143 ( 3.161 13.701 0.000) 14.061 8.678 ( 21.391 -4.396 -0.000) 21.838 8.812 ( -4.026 -9.792 -0.000) 10.587 9.041 ( -7.251 -9.525 -0.000) 11.971 10.407 ( -4.212 14.093 0.000) 14.709 11.554 ( -18.622 -2.926 0.000) 18.851 12.285 ( -1.457 -1.778 -0.000) 2.299 13.908 ( 3.789 -8.400 -0.000) 9.215 ======================= Grid point 65 (29/126) ======================= q-point: ( 0.04 0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.399 ( 9.803 3.018 0.711) 10.282 2.523 ( 8.553 2.924 2.669) 9.425 2.669 ( 0.933 4.065 1.453) 4.417 2.808 ( -2.392 0.319 -0.629) 2.494 3.000 ( 3.495 3.724 -0.161) 5.110 3.327 ( -0.858 -2.081 -1.864) 2.922 4.200 ( 0.421 -4.748 -0.359) 4.780 4.382 ( -5.932 -5.496 -1.506) 8.226 4.727 ( 0.805 -17.333 -0.015) 17.351 5.101 ( -2.970 12.702 1.036) 13.085 5.960 ( 2.960 -7.387 -3.660) 8.759 6.238 ( -0.575 6.338 3.024) 7.046 7.633 ( 12.386 14.613 -1.868) 19.246 7.703 ( 12.481 0.840 1.521) 12.602 8.225 ( -8.812 -5.536 -5.030) 11.558 8.469 ( -10.076 -7.468 5.872) 13.848 8.950 ( -7.060 25.369 -0.597) 26.339 10.536 ( -0.811 -10.559 -1.461) 10.690 11.555 ( 18.042 -13.787 -2.819) 22.881 12.323 ( 1.347 -1.617 3.967) 4.490 13.478 ( -12.796 3.600 0.315) 13.297 ======================= Grid point 66 (30/126) ======================= q-point: ( 0.04 -0.54 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.253 ( -9.296 7.528 -5.722) 13.260 2.376 ( -12.477 6.416 -5.533) 15.081 2.661 ( -2.581 3.536 -0.760) 4.443 2.798 ( -1.242 5.252 5.202) 7.496 2.954 ( -0.385 -3.786 -3.253) 5.006 3.276 ( -1.669 0.677 2.027) 2.712 4.167 ( -0.484 -2.637 2.503) 3.668 4.472 ( 6.666 -7.311 2.473) 10.199 4.714 ( -0.187 -7.115 0.020) 7.118 5.213 ( 4.966 7.323 -1.626) 8.997 5.738 ( -9.731 -4.629 6.136) 12.401 6.349 ( 2.749 5.614 -4.684) 7.811 7.275 ( -17.643 20.165 2.554) 26.916 7.445 ( -12.953 -0.244 -0.184) 12.957 8.386 ( 10.050 -6.318 -0.700) 11.892 8.764 ( 11.511 -8.823 -0.208) 14.505 9.078 ( 5.378 22.239 0.457) 22.884 10.372 ( -13.037 -1.677 6.011) 14.454 11.204 ( -7.386 -14.530 0.486) 16.307 12.459 ( 4.440 -4.025 -7.904) 9.919 13.735 ( 10.267 0.341 0.529) 10.286 ======================= Grid point 68 (31/126) ======================= q-point: ( 0.04 -0.04 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.154 ( 5.233 12.583 0.000) 13.628 2.237 ( 9.093 14.532 0.000) 17.142 2.631 ( 2.777 1.439 -0.000) 3.128 2.872 ( -2.116 -2.926 -0.000) 3.611 2.931 ( 4.494 3.934 -0.000) 5.972 3.313 ( 3.067 3.812 0.000) 4.893 4.225 ( -4.479 -1.782 0.000) 4.820 4.535 ( -6.170 -7.185 -0.000) 9.470 4.714 ( -7.863 0.263 0.000) 7.867 5.160 ( 6.521 -3.699 -0.000) 7.497 5.942 ( -6.967 4.024 0.000) 8.046 6.191 ( 6.568 0.986 -0.000) 6.642 7.325 ( 21.334 19.376 -0.000) 28.820 7.437 ( 0.638 11.014 0.000) 11.032 8.476 ( -4.632 -8.701 -0.000) 9.857 8.627 ( -10.680 -12.515 -0.000) 16.453 9.093 ( 20.357 -4.464 -0.000) 20.841 10.546 ( -2.186 4.149 0.000) 4.690 11.236 ( -16.111 10.715 0.000) 19.348 12.253 ( -0.376 0.453 0.000) 0.589 13.740 ( -0.196 -11.400 -0.000) 11.401 ======================= Grid point 69 (32/126) ======================= q-point: ( 0.04 0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.599 ( 5.206 0.983 -0.381) 5.312 2.633 ( 0.417 2.249 -1.046) 2.515 2.745 ( 0.110 0.976 1.539) 1.826 2.817 ( -0.273 2.992 0.970) 3.158 3.121 ( 0.783 1.881 -0.869) 2.214 3.178 ( -4.584 -4.126 -0.505) 6.188 4.136 ( 2.043 -3.548 1.374) 4.319 4.209 ( -3.501 -1.930 -1.483) 4.264 4.339 ( 0.186 -16.643 0.090) 16.645 5.355 ( 0.744 11.763 0.489) 11.796 5.808 ( -1.859 -7.582 -0.607) 7.830 6.394 ( 2.186 6.445 -0.025) 6.806 7.814 ( 10.459 -6.538 -0.291) 12.338 7.834 ( -10.975 -6.461 -1.687) 12.846 8.048 ( -5.719 7.973 6.021) 11.512 8.351 ( 5.124 1.264 -3.418) 6.288 9.204 ( 0.003 3.781 -0.002) 3.781 10.524 ( -1.196 15.834 0.017) 15.879 11.492 ( -0.920 -12.246 -0.868) 12.311 12.328 ( 2.011 -1.575 0.631) 2.631 13.347 ( 0.388 -3.288 -0.004) 3.311 ======================= Grid point 72 (33/126) ======================= q-point: ( 0.04 -0.04 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.451 ( 3.102 8.027 0.000) 8.606 2.560 ( 3.098 5.357 0.000) 6.188 2.734 ( 3.173 1.150 -0.000) 3.375 2.818 ( 0.976 -0.749 -0.000) 1.230 3.080 ( 2.789 3.024 0.000) 4.114 3.296 ( -3.239 -3.944 -0.000) 5.103 4.108 ( -3.519 -0.525 0.000) 3.558 4.315 ( -3.230 -4.805 -0.000) 5.790 4.382 ( -14.650 -4.575 0.000) 15.348 5.340 ( 10.317 0.396 -0.000) 10.325 5.832 ( -7.208 0.296 0.000) 7.214 6.343 ( 5.901 2.067 -0.000) 6.253 7.620 ( -1.977 8.302 0.000) 8.535 7.995 ( 12.659 6.094 -0.000) 14.050 8.127 ( -11.296 -13.018 -0.000) 17.235 8.294 ( -0.450 0.457 0.000) 0.641 9.252 ( 2.798 -4.023 -0.000) 4.901 10.613 ( 16.630 -6.474 -0.000) 17.846 11.295 ( -13.019 18.537 0.000) 22.652 12.275 ( -0.049 1.607 0.000) 1.607 13.461 ( -4.656 -9.701 -0.000) 10.760 ======================= Grid point 73 (34/126) ======================= q-point: ( 0.04 -0.79 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.657 ( 0.890 -0.890 -1.420) 1.898 2.658 ( -2.244 2.244 -3.500) 4.725 2.751 ( 1.587 -1.587 2.903) 3.669 2.898 ( -0.599 0.599 -2.373) 2.519 2.996 ( -3.313 3.313 3.361) 5.767 3.172 ( 0.461 -0.461 0.103) 0.660 4.129 ( 3.300 -3.300 1.342) 4.857 4.148 ( -1.177 1.177 -1.440) 2.201 4.161 ( 7.467 -7.467 0.604) 10.578 5.578 ( -3.578 3.578 -1.487) 5.274 5.614 ( 0.720 -0.720 2.002) 2.246 6.510 ( -0.987 0.987 -1.706) 2.204 7.610 ( -2.285 2.285 0.160) 3.235 7.854 ( 8.397 -8.397 -0.204) 11.877 8.047 ( -4.754 4.754 6.858) 9.603 8.453 ( -0.548 0.548 -5.278) 5.334 9.201 ( 4.311 -4.311 -0.011) 6.096 10.955 ( -10.778 10.778 0.481) 15.251 11.107 ( -3.915 3.915 0.109) 5.538 12.334 ( 1.896 -1.896 -0.652) 2.759 13.329 ( 8.059 -8.059 -0.168) 11.399 ======================= Grid point 75 (35/126) ======================= q-point: ( 0.04 -0.29 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.336 ( -0.356 12.020 0.624) 12.042 2.409 ( 2.128 13.925 -1.317) 14.148 2.540 ( 2.166 -0.107 -0.108) 2.171 2.733 ( 2.829 -0.266 3.698) 4.663 2.923 ( -0.429 -5.330 -4.047) 6.705 3.409 ( -2.335 9.872 -1.738) 10.292 4.331 ( -1.133 -0.941 1.531) 2.124 4.408 ( 12.787 1.015 -0.230) 12.829 4.689 ( -6.909 -4.857 -0.216) 8.448 5.658 ( -21.339 3.090 -0.372) 21.565 5.871 ( 6.088 0.620 0.138) 6.121 6.294 ( -2.883 2.062 1.691) 3.927 6.806 ( 17.760 11.317 1.767) 21.133 7.803 ( 14.917 -3.341 0.920) 15.314 7.857 ( 1.845 10.717 -1.655) 11.000 8.370 ( -1.327 -7.792 4.913) 9.307 8.767 ( -4.356 -11.545 -5.524) 13.519 11.371 ( -20.667 18.129 3.071) 27.663 12.017 ( -7.967 7.660 4.389) 11.892 12.384 ( 0.813 3.153 -6.049) 6.869 13.044 ( 13.317 -22.728 -1.592) 26.390 ======================= Grid point 76 (36/126) ======================= q-point: ( 0.04 -0.04 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.607 ( -0.405 4.320 0.000) 4.339 2.670 ( 1.641 2.048 0.000) 2.625 2.744 ( -0.550 -2.020 -0.000) 2.094 2.884 ( 4.092 1.819 -0.000) 4.478 3.095 ( -3.857 -6.437 -0.000) 7.504 3.159 ( 0.608 1.312 0.000) 1.446 4.067 ( -9.418 0.271 0.000) 9.422 4.075 ( -1.161 1.270 0.000) 1.721 4.205 ( -0.296 -2.435 -0.000) 2.453 5.533 ( 5.690 1.734 -0.000) 5.949 5.692 ( -3.651 -2.447 0.000) 4.395 6.507 ( 4.068 2.247 -0.000) 4.648 7.703 ( -4.168 6.099 0.000) 7.387 7.714 ( -5.429 -7.584 -0.000) 9.327 8.050 ( 0.726 -2.761 -0.000) 2.855 8.493 ( 5.284 2.795 -0.000) 5.977 9.151 ( -4.738 0.021 0.000) 4.738 10.963 ( 21.002 -0.845 -0.000) 21.018 11.287 ( -7.658 -0.741 0.000) 7.693 12.301 ( -0.643 1.431 0.000) 1.569 13.225 ( -7.253 0.380 0.000) 7.263 ======================= Grid point 80 (37/126) ======================= q-point: ( 0.04 -0.29 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.502 ( 2.438 1.754 0.840) 3.119 2.567 ( 1.505 -0.089 -0.687) 1.657 2.616 ( 3.624 1.287 -0.467) 3.874 2.738 ( 1.503 -2.850 0.889) 3.342 2.968 ( 4.245 3.529 -0.585) 5.551 3.401 ( -6.312 -0.514 0.341) 6.342 4.279 ( -1.941 -0.783 -0.015) 2.094 4.453 ( -9.672 -0.867 0.083) 9.711 4.741 ( 16.744 -0.203 -0.278) 16.748 5.210 ( -24.052 0.716 0.067) 24.062 6.023 ( 5.621 0.467 2.109) 6.022 6.183 ( -3.974 -2.181 -2.267) 5.068 7.345 ( 20.830 -2.549 -1.135) 21.016 8.067 ( -4.679 12.407 0.977) 13.296 8.148 ( -3.987 -8.940 5.890) 11.424 8.208 ( 27.743 -1.097 0.324) 27.766 8.504 ( -4.245 -0.947 -6.778) 8.053 10.947 ( -26.476 -1.335 -0.145) 26.510 12.007 ( -10.153 -1.329 4.899) 11.351 12.434 ( -3.789 3.096 -3.942) 6.284 13.102 ( 15.728 0.996 0.019) 15.759 ======================= Grid point 84 (38/126) ======================= q-point: ( 0.04 0.71 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.503 ( 4.771 -5.330 4.614) 8.512 2.618 ( 3.048 -3.374 2.052) 4.989 2.701 ( 4.724 0.456 -2.059) 5.173 2.731 ( 3.092 -2.403 -2.221) 4.502 3.060 ( -0.307 -1.673 3.509) 3.900 3.226 ( -5.095 -0.970 -3.154) 6.070 4.186 ( -2.583 -3.335 -0.245) 4.226 4.318 ( -7.309 4.813 -1.308) 8.848 4.723 ( -15.914 -0.761 -0.123) 15.932 5.129 ( 11.913 4.082 0.155) 12.594 5.868 ( -7.152 -7.875 -0.874) 10.674 6.316 ( 8.100 4.606 0.912) 9.362 7.543 ( 16.533 -13.153 -2.112) 21.232 7.741 ( -4.863 -14.711 0.154) 15.495 8.209 ( -6.881 11.980 3.335) 14.212 8.515 ( -4.034 8.397 -2.942) 9.770 8.929 ( 27.102 6.804 -0.188) 27.944 10.474 ( -10.541 -3.304 -1.142) 11.106 11.513 ( -13.243 -18.905 0.549) 23.088 12.448 ( -3.517 5.096 1.812) 6.451 13.487 ( 3.640 12.308 0.066) 12.835 ======================= Grid point 87 (39/126) ======================= q-point: ( 0.04 0.46 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.015 ( 2.524 -17.298 4.038) 17.941 2.183 ( 3.257 -14.582 4.146) 15.506 2.507 ( 3.107 -2.034 -1.945) 4.192 2.637 ( 1.975 -2.567 -5.265) 6.182 3.110 ( -2.400 5.131 3.683) 6.757 3.216 ( 0.308 -14.858 6.282) 16.135 4.270 ( -1.340 -1.261 -4.352) 4.725 4.374 ( 12.123 -2.229 -0.275) 12.329 4.848 ( -8.864 8.169 1.452) 12.142 5.596 ( -17.939 -4.422 0.713) 18.490 5.830 ( 4.108 -4.398 -1.187) 6.134 6.119 ( 0.544 -6.524 -7.059) 9.628 6.432 ( 18.898 -17.188 -2.326) 25.651 7.546 ( -2.626 -17.452 3.108) 17.920 7.998 ( 20.107 9.065 -1.200) 22.089 8.549 ( -1.745 12.910 1.287) 13.091 9.041 ( -3.831 11.534 -1.731) 12.276 10.725 ( -7.377 -31.771 -7.536) 33.475 11.923 ( -17.491 -0.604 0.088) 17.502 12.583 ( 0.192 7.483 11.674) 13.868 13.456 ( 9.454 16.013 -1.937) 18.696 ======================= Grid point 88 (40/126) ======================= q-point: ( 0.04 0.71 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.511 ( 5.101 -5.101 6.700) 9.845 2.585 ( 5.453 -5.453 3.314) 8.394 2.730 ( 2.803 -2.803 -0.904) 4.066 2.813 ( 5.375 -5.375 -6.284) 9.862 2.947 ( -2.824 2.824 4.921) 6.338 3.198 ( -1.311 1.311 -3.996) 4.405 4.117 ( 0.453 -0.453 -0.494) 0.809 4.297 ( -5.537 5.537 -1.889) 8.055 4.535 ( -8.589 8.589 0.118) 12.147 5.405 ( 4.083 -4.083 1.760) 6.036 5.599 ( 2.147 -2.147 -3.614) 4.720 6.492 ( 0.105 -0.105 3.350) 3.354 7.467 ( 4.714 -4.714 -0.372) 6.676 7.598 ( 15.842 -15.842 -3.901) 22.740 8.264 ( -10.010 10.010 2.749) 14.421 8.577 ( -6.288 6.288 -1.429) 9.006 9.311 ( 0.984 -0.984 0.071) 1.393 10.455 ( 12.731 -12.731 -2.150) 18.133 11.007 ( -1.033 1.033 0.013) 1.461 12.467 ( -4.955 4.955 3.308) 7.750 13.660 ( -6.898 6.898 -0.102) 9.755 ======================= Grid point 91 (41/126) ======================= q-point: ( 0.04 0.46 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.829 ( 10.491 -12.767 8.770) 18.707 1.934 ( 6.086 -16.976 8.945) 20.130 2.528 ( 4.185 -3.500 -2.304) 5.922 2.624 ( 4.192 -4.794 -6.498) 9.099 2.995 ( 4.595 -9.496 7.042) 12.684 3.147 ( -1.113 1.362 1.565) 2.355 4.214 ( -2.228 0.227 -5.055) 5.529 4.586 ( 10.886 -3.364 -0.141) 11.395 4.806 ( -9.736 8.035 -1.641) 12.730 5.311 ( -3.070 1.475 -1.847) 3.875 5.545 ( -4.196 -15.375 -7.841) 17.762 6.249 ( 9.077 1.383 4.199) 10.097 6.479 ( 19.027 -17.092 0.004) 25.577 7.155 ( 0.788 -15.372 0.580) 15.403 8.651 ( 20.216 5.887 -2.730) 21.232 8.746 ( -1.376 9.444 2.303) 9.818 9.164 ( -7.042 10.827 -0.651) 12.932 10.002 ( -2.211 -25.451 -12.091) 28.263 11.545 ( -17.736 4.177 0.054) 18.221 12.699 ( -5.390 8.565 16.042) 18.967 13.846 ( 4.576 6.053 -4.123) 8.636 ======================= Grid point 98 (42/126) ======================= q-point: ( 0.04 0.21 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.819 ( 15.665 -15.665 8.724) 23.809 0.854 ( 10.273 -10.273 22.392) 26.693 1.477 ( 28.090 -28.090 10.839) 41.177 2.471 ( 2.637 -2.637 -3.506) 5.119 2.488 ( 1.998 -1.998 -0.013) 2.825 3.446 ( -5.115 5.115 -2.300) 7.591 4.197 ( 5.747 -5.747 0.306) 8.133 4.260 ( 3.000 -3.000 -2.978) 5.183 5.029 ( 5.265 -5.265 -6.493) 9.880 5.404 ( -8.540 8.540 -1.441) 12.163 5.499 ( -1.990 1.990 1.806) 3.344 5.729 ( 5.668 -5.668 -0.620) 8.039 5.919 ( 4.580 -4.580 5.089) 8.237 6.500 ( 9.557 -9.557 -0.202) 13.517 8.315 ( 5.055 -5.055 -0.031) 7.149 9.262 ( 1.119 -1.119 -15.996) 16.074 9.420 ( 6.810 -6.810 -15.008) 17.833 9.660 ( -1.895 1.895 -4.799) 5.497 12.060 ( -6.434 6.434 0.042) 9.099 12.550 ( 4.961 -4.961 8.164) 10.765 14.155 ( -10.989 10.989 11.788) 19.506 ======================= Grid point 101 (43/126) ======================= q-point: ( 0.08 -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 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.879 ( -24.468 0.000 0.000) 24.468 1.194 ( -26.553 0.000 0.000) 26.553 1.785 ( -38.002 0.000 0.000) 38.002 2.478 ( -1.263 0.000 0.000) 1.263 2.574 ( -4.666 0.000 0.000) 4.666 3.386 ( 7.776 -0.000 -0.000) 7.776 4.132 ( -2.638 0.000 0.000) 2.638 4.331 ( -2.688 0.000 0.000) 2.688 5.325 ( 11.408 -0.000 -0.000) 11.408 5.377 ( -19.263 0.000 0.000) 19.263 5.651 ( -7.135 0.000 0.000) 7.135 5.707 ( -1.547 0.000 0.000) 1.547 5.925 ( -9.916 0.000 0.000) 9.916 6.721 ( -17.487 0.000 0.000) 17.487 8.093 ( 5.735 -0.000 -0.000) 5.735 9.235 ( 14.863 -0.000 -0.000) 14.863 9.343 ( 5.912 -0.000 -0.000) 5.912 10.212 ( -13.881 0.000 0.000) 13.881 12.180 ( 0.694 -0.000 -0.000) 0.694 12.392 ( 3.507 -0.000 -0.000) 3.507 13.852 ( 6.278 -0.000 -0.000) 6.278 ======================= Grid point 102 (44/126) ======================= q-point: ( 0.08 0.17 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.706 ( 25.615 0.000 8.942) 27.131 0.709 ( 15.144 0.000 20.603) 25.570 1.122 ( 33.692 0.000 21.081) 39.744 2.426 ( 0.983 -0.000 -3.204) 3.351 2.480 ( 4.425 -0.000 -1.500) 4.672 3.505 ( -5.481 -0.000 -2.839) 6.173 4.089 ( 1.680 0.000 0.317) 1.710 4.232 ( 7.709 -0.000 -3.102) 8.309 5.021 ( -2.380 -0.000 -0.900) 2.544 5.547 ( 3.478 0.000 0.669) 3.541 5.568 ( -5.379 0.000 1.597) 5.611 5.678 ( 0.983 -0.000 -0.376) 1.053 5.780 ( 2.667 -0.000 -1.747) 3.188 6.410 ( 14.314 -0.000 0.774) 14.335 8.182 ( -2.968 0.000 -0.113) 2.970 9.136 ( 37.814 -0.000 -38.980) 54.308 9.397 ( -0.859 -0.000 -6.628) 6.683 9.720 ( -9.647 0.000 7.478) 12.206 12.191 ( -0.401 0.000 0.008) 0.401 12.421 ( 11.878 -0.000 -0.319) 11.882 14.318 ( -27.791 0.000 18.571) 33.425 ======================= Grid point 103 (45/126) ======================= q-point: ( 0.08 0.42 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 326 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.993 ( 18.806 0.000 3.816) 19.189 2.144 ( 14.271 0.000 3.019) 14.587 2.474 ( 1.743 -0.000 -2.395) 2.962 2.617 ( 2.758 -0.000 -5.102) 5.800 3.128 ( -3.714 0.000 2.247) 4.341 3.225 ( 15.752 0.000 9.541) 18.416 4.228 ( 1.625 -0.000 -0.113) 1.629 4.292 ( 1.360 -0.000 -4.666) 4.861 4.954 ( -9.072 0.000 3.243) 9.634 5.761 ( 1.898 -0.000 -0.581) 1.985 5.894 ( 5.797 0.000 0.926) 5.870 6.073 ( 10.751 -0.000 0.823) 10.782 6.186 ( 17.065 -0.000 -14.349) 22.296 7.581 ( 17.959 0.000 3.572) 18.311 7.770 ( -8.953 0.000 -0.193) 8.955 8.567 ( -13.231 0.000 1.134) 13.280 9.080 ( -11.280 -0.000 -1.950) 11.447 10.803 ( 34.908 -0.000 -7.952) 35.802 12.149 ( -0.691 0.000 0.010) 0.691 12.553 ( -8.254 0.000 12.137) 14.678 13.342 ( -17.422 -0.000 -1.846) 17.520 ======================= Grid point 104 (46/126) ======================= q-point: ( 0.08 -0.33 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.350 ( -8.824 -0.000 -0.803) 8.861 2.380 ( -18.301 0.000 0.825) 18.319 2.514 ( 0.224 0.000 0.594) 0.635 2.702 ( 0.407 0.000 2.788) 2.818 2.930 ( 7.110 -0.000 -3.597) 7.968 3.440 ( -12.722 -0.000 -2.800) 13.026 4.254 ( -0.748 0.000 0.065) 0.751 4.349 ( 1.443 0.000 1.334) 1.965 4.768 ( 4.763 -0.000 -0.562) 4.796 5.798 ( -0.842 0.000 0.261) 0.881 5.968 ( -2.877 -0.000 -0.305) 2.893 6.267 ( -8.440 0.000 -0.363) 8.448 6.604 ( -4.460 0.000 4.616) 6.418 7.603 ( 6.977 -0.000 0.106) 6.978 7.873 ( -16.143 0.000 -1.095) 16.180 8.384 ( 7.739 0.000 4.638) 9.022 8.813 ( 11.454 -0.000 -5.496) 12.704 11.617 ( -31.836 0.000 5.647) 32.333 12.137 ( 0.394 -0.000 -0.004) 0.394 12.329 ( 0.748 -0.000 -2.331) 2.449 12.885 ( 24.769 -0.000 -3.461) 25.009 ======================= Grid point 110 (47/126) ======================= q-point: ( 0.08 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.699 ( 17.081 11.364 5.246) 21.176 1.788 ( 18.662 5.812 6.458) 20.585 2.556 ( 1.748 2.617 -0.880) 3.268 2.717 ( 4.633 4.160 -3.586) 7.185 2.889 ( 12.238 8.028 4.329) 15.262 3.130 ( -1.968 -1.103 0.333) 2.280 4.292 ( -0.249 -2.388 -3.280) 4.065 4.588 ( 3.696 10.609 -0.072) 11.235 4.836 ( -8.717 -8.587 -1.473) 12.325 5.305 ( -3.771 -5.503 1.299) 6.797 5.739 ( 13.604 -2.461 -12.099) 18.371 6.144 ( 1.300 5.813 7.520) 9.594 6.475 ( 18.526 19.593 0.250) 26.966 7.146 ( 14.175 2.452 0.366) 14.390 8.681 ( -3.593 23.320 -0.036) 23.595 8.756 ( -11.247 -5.564 -3.708) 13.085 9.111 ( -9.704 -7.140 5.267) 13.149 10.261 ( 18.498 -3.273 -14.050) 23.458 11.548 ( -3.610 -18.070 -0.408) 18.431 12.421 ( -4.105 -2.986 13.310) 14.246 13.896 ( -7.895 3.826 -1.493) 8.899 ======================= Grid point 111 (48/126) ======================= q-point: ( 0.08 -0.58 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 302 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.494 ( 0.000 2.233 0.000) 2.233 2.573 ( -0.000 0.274 -0.000) 0.274 2.622 ( 0.000 4.509 0.000) 4.509 2.727 ( 0.000 2.571 0.000) 2.571 2.975 ( 0.000 4.026 0.000) 4.026 3.397 ( 0.000 -6.628 0.000) 6.628 4.279 ( 0.000 -2.018 0.000) 2.018 4.452 ( 0.000 -9.556 0.000) 9.556 4.744 ( 0.000 16.872 0.000) 16.872 5.209 ( 0.000 -24.080 0.000) 24.080 6.002 ( 0.000 4.349 0.000) 4.349 6.206 ( 0.000 -2.913 0.000) 2.913 7.358 ( -0.000 21.109 0.000) 21.109 8.044 ( -0.000 -3.841 -0.000) 3.841 8.102 ( 0.000 -4.901 0.000) 4.901 8.207 ( 0.000 29.018 0.000) 29.018 8.570 ( 0.000 -5.799 0.000) 5.799 10.948 ( 0.000 -26.507 0.000) 26.507 11.956 ( 0.000 -8.756 -0.000) 8.756 12.475 ( 0.000 -4.992 0.000) 4.992 13.102 ( 0.000 15.742 0.000) 15.742 ======================= Grid point 114 (49/126) ======================= q-point: ( 0.08 -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 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.464 ( 6.168 24.504 0.000) 25.269 1.675 ( -0.382 22.025 0.000) 22.029 2.524 ( 1.772 0.891 -0.000) 1.983 2.617 ( 10.956 25.136 0.000) 27.420 2.684 ( 2.114 4.157 0.000) 4.664 3.185 ( -3.173 -6.957 -0.000) 7.647 4.329 ( 12.257 2.388 -0.000) 12.487 4.365 ( -1.533 1.387 0.000) 2.068 5.011 ( -6.947 -10.104 -0.000) 12.261 5.479 ( -11.731 4.250 0.000) 12.477 5.837 ( 7.958 1.303 -0.000) 8.064 6.073 ( -2.023 23.597 0.000) 23.683 6.107 ( 9.651 7.901 -0.000) 12.472 7.105 ( 0.861 17.710 0.000) 17.731 8.201 ( 21.238 -7.785 -0.000) 22.620 8.896 ( -2.912 -13.913 -0.000) 14.214 9.154 ( -3.761 -8.920 -0.000) 9.681 10.512 ( -4.631 19.218 0.000) 19.768 11.950 ( -17.912 -0.526 0.000) 17.920 12.312 ( -1.059 -2.559 -0.000) 2.770 13.772 ( 8.207 -11.574 -0.000) 14.189 ======================= Grid point 115 (50/126) ======================= q-point: ( 0.08 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 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.176 ( 11.514 6.415 2.650) 13.444 2.281 ( 14.100 7.805 4.381) 16.701 2.642 ( 1.717 3.011 1.107) 3.639 2.862 ( -1.989 1.093 -1.657) 2.810 2.925 ( 3.125 0.968 0.020) 3.271 3.303 ( 3.244 2.433 -1.052) 4.189 4.208 ( -1.149 -3.940 -1.808) 4.485 4.515 ( -7.004 -6.529 -2.016) 9.785 4.714 ( 0.250 -7.599 0.014) 7.603 5.179 ( -4.078 6.660 1.784) 8.010 5.862 ( 6.133 -5.173 -6.884) 10.572 6.255 ( -0.545 5.167 5.381) 7.480 7.312 ( 18.729 20.898 -1.449) 28.100 7.440 ( 11.750 0.628 0.283) 11.771 8.416 ( -9.608 -5.994 -3.719) 11.919 8.705 ( -11.878 -9.395 5.491) 16.109 9.088 ( -4.765 20.888 -0.512) 21.431 10.488 ( 7.425 -2.037 -5.813) 9.648 11.221 ( 9.290 -15.310 -1.279) 17.954 12.320 ( -1.008 -1.667 6.628) 6.908 13.740 ( -11.120 -0.095 -0.061) 11.120 ======================= Grid point 116 (51/126) ======================= q-point: ( 0.08 -0.58 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.432 ( -7.857 4.116 -2.994) 9.362 2.574 ( -5.644 2.634 -2.716) 6.795 2.698 ( -0.818 4.172 -1.401) 4.476 2.783 ( 0.981 2.577 2.347) 3.621 3.010 ( -3.716 0.930 -1.630) 4.163 3.282 ( 0.698 -3.319 2.924) 4.478 4.192 ( -1.907 -3.591 0.424) 4.088 4.349 ( 5.297 -6.468 1.956) 8.586 4.726 ( -0.804 -16.588 0.110) 16.608 5.120 ( 3.666 12.348 -0.858) 12.909 5.900 ( -5.558 -6.793 2.669) 9.174 6.288 ( 2.606 6.513 -2.191) 7.349 7.590 ( -13.022 14.738 2.749) 19.857 7.730 ( -13.630 -0.334 -1.176) 13.685 8.175 ( 10.330 -5.801 0.267) 11.850 8.536 ( 10.029 -7.163 -1.230) 12.386 8.937 ( 6.722 26.421 0.685) 27.271 10.503 ( -1.587 -10.590 1.924) 10.880 11.515 ( -18.034 -12.853 1.153) 22.176 12.397 ( 1.512 -2.974 -3.717) 4.994 13.484 ( 12.655 3.550 -0.277) 13.147 ======================= Grid point 118 (52/126) ======================= q-point: ( 0.08 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.068 ( 6.980 19.856 0.000) 21.047 2.082 ( 1.775 16.051 0.000) 16.149 2.579 ( 2.268 0.571 -0.000) 2.338 2.834 ( 4.719 3.417 -0.000) 5.826 2.923 ( -2.843 -3.289 -0.000) 4.348 3.225 ( 5.098 8.818 0.000) 10.185 4.315 ( -3.913 -0.648 0.000) 3.966 4.661 ( 12.618 3.288 -0.000) 13.039 4.673 ( -7.282 -8.097 -0.000) 10.890 5.230 ( -13.459 -2.147 0.000) 13.629 6.030 ( 8.705 0.211 -0.000) 8.707 6.108 ( -8.715 6.307 0.000) 10.758 6.883 ( 21.113 19.711 -0.000) 28.884 7.447 ( -1.293 15.689 0.000) 15.742 8.492 ( 14.240 -11.350 -0.000) 18.210 8.631 ( 10.644 -8.705 -0.000) 13.750 8.819 ( -7.910 -12.080 -0.000) 14.439 10.725 ( -12.398 14.356 0.000) 18.969 11.598 ( -18.534 8.068 0.000) 20.214 12.266 ( -0.750 0.086 0.000) 0.755 13.662 ( 7.530 -15.302 -0.000) 17.054 ======================= Grid point 119 (53/126) ======================= q-point: ( 0.08 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.467 ( 7.146 3.513 1.814) 8.167 2.579 ( 4.739 2.586 1.833) 5.701 2.744 ( 0.710 2.780 1.217) 3.117 2.822 ( -0.445 1.204 0.328) 1.325 3.064 ( 3.583 2.483 -1.679) 4.672 3.274 ( -3.714 -3.094 -2.212) 5.316 4.114 ( -0.058 -3.073 0.690) 3.150 4.292 ( -4.540 -3.676 -2.237) 6.255 4.387 ( -4.689 -14.363 0.325) 15.113 5.353 ( -0.036 10.544 1.267) 10.620 5.806 ( 1.442 -6.842 -2.571) 7.450 6.363 ( 1.041 5.350 2.019) 5.813 7.618 ( 8.359 -1.947 -0.190) 8.585 7.998 ( 4.767 10.544 0.318) 11.576 8.089 ( -5.724 -4.405 -3.768) 8.147 8.331 ( -5.393 -5.414 3.540) 8.422 9.252 ( -4.030 2.887 -0.014) 4.957 10.599 ( -5.408 16.740 -1.449) 17.652 11.281 ( 18.418 -12.313 -1.319) 22.194 12.298 ( 0.805 -0.757 2.349) 2.596 13.464 ( -9.752 -4.676 0.261) 10.818 ======================= Grid point 120 (54/126) ======================= q-point: ( 0.08 -0.58 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.397 ( -6.440 6.440 -5.594) 10.689 2.515 ( -6.586 6.586 -4.096) 10.175 2.731 ( -3.113 3.113 -0.998) 4.514 2.871 ( 2.060 -2.060 -2.882) 4.097 2.918 ( -4.294 4.294 5.008) 7.872 3.268 ( 1.362 -1.362 3.547) 4.036 4.128 ( 0.956 -0.956 0.712) 1.528 4.342 ( 5.469 -5.469 2.950) 8.278 4.531 ( 8.608 -8.608 -0.255) 12.176 5.363 ( -4.263 4.263 -2.672) 6.594 5.687 ( -0.785 0.785 5.768) 5.874 6.416 ( -0.944 0.944 -4.704) 4.889 7.475 ( -4.613 4.613 0.517) 6.544 7.674 ( -17.232 17.232 3.795) 24.664 8.229 ( 8.830 -8.830 -0.297) 12.492 8.577 ( 9.175 -9.175 -1.950) 13.122 9.310 ( -1.038 1.038 -0.099) 1.472 10.520 ( -11.221 11.221 4.936) 16.619 11.007 ( 0.966 -0.966 -0.019) 1.366 12.387 ( 2.843 -2.843 -5.203) 6.575 13.660 ( 7.325 -7.325 -0.072) 10.359 ======================= Grid point 122 (55/126) ======================= q-point: ( 0.08 -0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.396 ( 2.218 10.576 0.000) 10.806 2.494 ( 3.337 9.783 0.000) 10.336 2.655 ( 4.043 0.917 -0.000) 4.145 2.813 ( -0.480 -2.749 -0.000) 2.790 3.003 ( 4.797 3.111 -0.000) 5.718 3.344 ( -1.590 -0.752 0.000) 1.759 4.203 ( -5.274 -0.218 0.000) 5.279 4.396 ( -5.045 -6.250 -0.000) 8.032 4.727 ( -17.676 0.794 0.000) 17.694 5.090 ( 12.838 -2.607 -0.000) 13.100 6.003 ( -9.012 1.430 0.000) 9.125 6.202 ( 7.763 0.680 -0.000) 7.793 7.652 ( 19.520 11.036 -0.000) 22.424 7.686 ( -4.144 13.066 0.000) 13.707 8.332 ( -2.015 -4.055 -0.000) 4.528 8.354 ( -10.596 -14.026 -0.000) 17.578 8.955 ( 25.033 -7.253 -0.000) 26.063 10.549 ( -10.500 -1.950 0.000) 10.679 11.587 ( -14.878 18.279 0.000) 23.569 12.281 ( -0.522 2.295 0.000) 2.354 13.475 ( 3.657 -12.798 -0.000) 13.310 ======================= Grid point 123 (56/126) ======================= q-point: ( 0.08 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.613 ( 3.152 0.365 0.774) 3.266 2.671 ( 1.390 1.671 -0.782) 2.311 2.742 ( -1.370 -1.105 0.693) 1.892 2.883 ( 1.198 3.059 -0.454) 3.316 3.100 ( -5.353 -2.696 0.705) 6.035 3.149 ( 1.723 0.279 -1.136) 2.083 4.065 ( 0.147 -8.838 -0.061) 8.839 4.095 ( 1.467 -1.548 1.946) 2.887 4.186 ( -2.247 -0.522 -1.969) 3.032 5.543 ( 1.401 6.086 0.916) 6.312 5.683 ( -1.905 -3.986 -0.818) 4.493 6.502 ( 1.565 3.891 -0.478) 4.221 7.701 ( 4.936 -4.104 -0.170) 6.421 7.709 ( -5.841 -4.846 -0.315) 7.596 8.116 ( -2.836 -0.078 6.529) 7.119 8.441 ( 2.735 5.455 -5.406) 8.153 9.151 ( 0.015 -4.737 -0.001) 4.737 10.963 ( -0.597 21.000 -0.006) 21.009 11.284 ( -0.517 -7.425 -0.201) 7.446 12.304 ( 1.005 -0.766 0.231) 1.285 13.225 ( 0.269 -7.253 -0.004) 7.258 ======================= Grid point 126 (57/126) ======================= q-point: ( 0.08 -0.08 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.608 ( 0.601 7.182 0.000) 7.207 2.637 ( 1.565 2.107 0.000) 2.625 2.733 ( 1.744 -1.044 -0.000) 2.032 2.803 ( 3.333 -0.828 -0.000) 3.434 3.131 ( 2.416 1.711 -0.000) 2.960 3.184 ( -4.753 -6.786 -0.000) 8.285 4.123 ( -3.758 1.886 0.000) 4.204 4.223 ( -1.616 -3.996 -0.000) 4.310 4.338 ( -16.712 0.309 0.000) 16.715 5.350 ( 11.655 1.031 -0.000) 11.701 5.815 ( -7.687 -2.635 0.000) 8.126 6.394 ( 6.800 3.143 -0.000) 7.492 7.817 ( -6.560 10.079 0.000) 12.026 7.864 ( -8.957 -11.791 -0.000) 14.807 7.975 ( 7.909 -5.401 -0.000) 9.578 8.385 ( 3.843 5.524 0.000) 6.729 9.204 ( 3.779 0.004 -0.000) 3.779 10.524 ( 15.862 -1.681 -0.000) 15.951 11.502 ( -12.797 -1.370 0.000) 12.871 12.321 ( -1.204 2.902 0.000) 3.142 13.347 ( -3.289 0.548 0.000) 3.334 ======================= Grid point 130 (58/126) ======================= q-point: ( 0.08 -0.33 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.467 ( 1.014 1.155 0.326) 1.571 2.523 ( 2.239 -0.876 -0.885) 2.562 2.568 ( 1.290 -1.614 -0.821) 2.224 2.712 ( 0.889 -2.866 2.535) 3.929 2.896 ( 2.565 5.534 -0.763) 6.147 3.530 ( -5.866 1.992 -0.091) 6.196 4.310 ( -0.992 -1.190 -0.198) 1.562 4.419 ( 13.447 0.019 -0.148) 13.448 4.639 ( -7.561 0.257 0.391) 7.576 5.697 ( -22.313 0.548 0.165) 22.320 5.880 ( 6.174 0.273 0.226) 6.184 6.284 ( -4.562 -3.231 -0.765) 5.643 6.904 ( 21.529 -2.806 -0.916) 21.730 7.709 ( 17.719 -0.299 0.035) 17.722 8.140 ( -2.317 12.107 1.962) 12.482 8.223 ( -2.288 -8.704 6.613) 11.168 8.601 ( -3.957 -1.839 -8.622) 9.663 11.534 ( -29.960 -2.031 -0.190) 30.029 12.158 ( -4.526 -0.495 7.476) 8.753 12.516 ( -3.480 0.497 -6.285) 7.201 12.694 ( 23.608 3.782 0.101) 23.909 ======================= Grid point 131 (59/126) ======================= q-point: ( 0.08 0.92 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.689 ( -3.275 3.275 0.000) 4.632 2.695 ( 1.598 -1.598 -0.000) 2.260 2.703 ( -0.034 0.034 0.000) 0.048 2.922 ( 0.335 -0.335 -0.000) 0.474 2.960 ( 3.937 -3.937 -0.000) 5.567 3.172 ( 0.271 -0.271 -0.000) 0.383 4.115 ( -2.515 2.515 0.000) 3.556 4.157 ( -8.301 8.301 0.000) 11.740 4.162 ( 1.513 -1.513 -0.000) 2.140 5.592 ( 3.523 -3.523 -0.000) 4.982 5.595 ( -0.487 0.487 0.000) 0.689 6.528 ( 0.591 -0.591 -0.000) 0.836 7.608 ( 2.331 -2.331 -0.000) 3.297 7.858 ( -8.847 8.847 0.000) 12.512 7.979 ( 4.898 -4.898 -0.000) 6.927 8.502 ( 1.159 -1.159 -0.000) 1.639 9.201 ( -4.317 4.317 0.000) 6.106 10.951 ( 11.036 -11.036 -0.000) 15.607 11.106 ( 3.892 -3.892 -0.000) 5.504 12.339 ( -2.276 2.276 0.000) 3.219 13.331 ( -8.088 8.088 0.000) 11.439 ======================= Grid point 135 (60/126) ======================= q-point: ( 0.08 0.67 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.412 ( 3.729 -8.027 3.758) 9.615 2.537 ( 4.508 -6.174 0.717) 7.678 2.598 ( 4.952 -0.757 -2.598) 5.643 2.675 ( 2.460 -3.409 -1.022) 4.327 3.054 ( 0.365 4.108 2.650) 4.903 3.355 ( -6.987 -3.619 -0.178) 7.871 4.236 ( -2.091 -3.323 -0.924) 4.033 4.501 ( -10.253 5.051 -0.451) 11.438 4.713 ( 14.583 -2.379 -0.388) 14.781 5.235 ( -20.069 1.579 0.386) 20.135 5.983 ( -2.009 -6.449 1.282) 6.875 6.150 ( 5.930 0.941 -2.872) 6.656 7.149 ( 20.787 -14.432 -1.892) 25.377 7.860 ( -5.487 -15.942 2.466) 17.039 8.288 ( 15.438 6.956 0.882) 16.956 8.341 ( 10.427 12.454 3.719) 16.663 8.616 ( -5.277 10.207 -6.841) 13.373 10.834 ( -21.604 -11.137 -1.267) 24.339 11.775 ( -12.040 -15.963 1.457) 20.047 12.520 ( -3.236 6.614 2.026) 7.637 13.327 ( 11.566 15.735 -0.200) 19.530 ======================= Grid point 139 (61/126) ======================= q-point: ( 0.08 0.67 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.375 ( 7.991 -7.024 7.297) 12.901 2.467 ( 5.698 -10.242 4.289) 12.481 2.663 ( 3.743 -3.607 -0.534) 5.225 2.683 ( 6.152 -3.399 -7.223) 10.078 3.037 ( -4.814 0.549 5.626) 7.425 3.227 ( -1.438 0.241 -3.510) 3.800 4.126 ( -1.300 -2.295 -1.747) 3.164 4.434 ( -8.038 6.426 -1.565) 10.409 4.714 ( -6.732 -0.094 -0.030) 6.732 5.230 ( 8.403 5.574 0.306) 10.088 5.655 ( -5.062 -12.629 -2.949) 13.921 6.418 ( 7.178 4.664 2.802) 9.007 7.229 ( 19.332 -17.159 -2.234) 25.945 7.445 ( -1.801 -13.531 -0.066) 13.650 8.439 ( -6.751 10.446 4.863) 13.355 8.709 ( -6.230 10.138 -5.694) 13.191 9.076 ( 22.311 5.789 0.137) 23.050 10.293 ( -1.432 -16.017 -2.660) 16.299 11.201 ( -14.546 -6.891 0.088) 16.096 12.582 ( -6.062 7.937 5.137) 11.231 13.722 ( 1.110 9.094 -0.747) 9.192 ======================= Grid point 142 (62/126) ======================= q-point: ( 0.08 0.42 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.671 ( 4.705 -15.673 9.791) 19.070 1.836 ( 3.658 -18.909 7.013) 20.496 2.451 ( 2.581 -4.185 -3.396) 5.975 2.547 ( 3.581 -6.998 -6.398) 10.136 2.874 ( 5.174 -16.714 10.906) 20.617 3.207 ( -3.289 4.500 1.541) 5.783 4.255 ( -1.576 -0.197 -5.033) 5.278 4.324 ( 11.984 -2.356 -0.249) 12.216 5.005 ( -8.782 6.389 0.325) 10.866 5.468 ( -11.143 -9.993 -4.685) 15.684 5.652 ( -5.605 -10.427 -4.412) 12.634 6.029 ( 11.292 -1.915 -2.362) 11.694 6.118 ( 15.796 -12.521 0.707) 20.169 7.171 ( -1.632 -18.811 2.341) 19.026 8.174 ( 20.069 7.787 -1.470) 21.577 8.826 ( -2.943 13.425 1.212) 13.797 9.273 ( -3.582 11.221 -0.880) 11.811 10.070 ( -3.204 -31.424 -12.677) 34.036 11.931 ( -18.258 1.162 0.087) 18.295 12.756 ( 0.551 8.250 17.156) 19.044 13.723 ( 6.076 10.745 -4.668) 13.197 ======================= Grid point 146 (63/126) ======================= q-point: ( 0.08 0.42 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.580 ( 13.204 -13.204 9.435) 20.922 1.623 ( 10.637 -10.637 14.657) 21.002 2.408 ( 9.147 -9.147 -3.524) 13.408 2.526 ( 4.340 -4.340 -6.504) 8.943 2.764 ( 10.518 -10.518 10.444) 18.176 3.216 ( -4.171 4.171 0.105) 5.900 4.232 ( -1.372 1.372 -4.154) 4.585 4.488 ( 7.313 -7.313 0.263) 10.346 4.988 ( -9.569 9.569 -1.901) 13.665 5.164 ( 11.379 -11.379 -15.277) 22.189 5.435 ( -3.332 3.332 2.382) 5.279 6.154 ( 14.022 -14.022 0.628) 19.840 6.226 ( 5.311 -5.311 5.641) 9.394 6.891 ( 9.306 -9.306 -0.499) 13.170 8.627 ( 9.847 -9.847 0.186) 13.927 8.925 ( -7.709 7.709 -1.614) 11.021 9.364 ( -8.455 8.455 -1.165) 12.013 9.591 ( 12.401 -12.401 -14.615) 22.830 11.699 ( -10.735 10.735 0.135) 15.183 12.853 ( -5.052 5.052 19.484) 20.753 13.914 ( -1.564 1.564 -6.244) 6.624 ======================= Grid point 152 (64/126) ======================= q-point: ( 0.12 -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 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.401 ( -26.091 0.000 0.000) 26.091 1.693 ( -21.943 0.000 0.000) 21.943 2.487 ( -30.413 0.000 0.000) 30.413 2.504 ( -1.102 0.000 0.000) 1.102 2.663 ( -3.745 0.000 0.000) 3.745 3.224 ( 7.938 -0.000 -0.000) 7.938 4.187 ( -2.498 0.000 0.000) 2.498 4.382 ( -1.929 0.000 0.000) 1.929 5.094 ( 10.913 -0.000 -0.000) 10.913 5.699 ( -11.503 0.000 0.000) 11.503 5.742 ( -1.795 0.000 0.000) 1.795 5.830 ( -10.089 0.000 0.000) 10.089 6.201 ( -16.050 0.000 0.000) 16.050 7.098 ( -18.971 0.000 0.000) 18.971 7.951 ( 7.979 -0.000 -0.000) 7.979 8.926 ( 14.894 -0.000 -0.000) 14.894 9.193 ( 8.685 -0.000 -0.000) 8.685 10.563 ( -20.789 0.000 0.000) 20.789 12.164 ( 0.798 -0.000 -0.000) 0.798 12.324 ( 2.870 -0.000 -0.000) 2.870 13.663 ( 12.540 -0.000 -0.000) 12.540 ======================= Grid point 153 (65/126) ======================= q-point: ( 0.12 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 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.346 ( -0.000 0.000 18.571) 18.571 0.346 ( -0.000 0.000 18.571) 18.571 0.792 ( -0.000 0.000 42.982) 42.982 2.416 ( 0.000 -0.000 -3.364) 3.364 2.416 ( 0.000 -0.000 -3.364) 3.364 3.569 ( 0.000 -0.000 -3.569) 3.569 4.071 ( -0.000 0.000 0.375) 0.375 4.071 ( -0.000 0.000 0.375) 0.375 5.491 ( 0.000 -0.000 -11.534) 11.534 5.512 ( -0.000 0.000 0.773) 0.773 5.512 ( -0.000 0.000 0.773) 0.773 5.668 ( 0.000 -0.000 -0.471) 0.471 5.668 ( 0.000 -0.000 -0.471) 0.471 6.239 ( 0.000 -0.000 -0.105) 0.105 8.212 ( 0.000 -0.000 -0.109) 0.109 8.212 ( 0.000 -0.000 -0.109) 0.109 9.430 ( 0.000 -0.000 -4.369) 4.369 9.865 ( -0.000 0.000 12.357) 12.357 12.195 ( -0.000 0.000 0.007) 0.007 12.195 ( -0.000 0.000 0.007) 0.007 14.839 ( 0.000 -0.000 -3.397) 3.397 ======================= Grid point 154 (66/126) ======================= q-point: ( 0.12 0.38 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.627 ( 16.255 0.000 10.601) 19.406 1.794 ( 19.729 0.000 4.813) 20.308 2.431 ( 2.297 -0.000 -3.612) 4.281 2.497 ( 11.930 -0.000 -5.529) 13.149 2.820 ( 17.234 0.000 12.071) 21.041 3.247 ( -4.676 0.000 1.435) 4.891 4.187 ( 2.288 -0.000 0.022) 2.288 4.272 ( 0.283 -0.000 -4.957) 4.966 5.109 ( -3.854 0.000 1.379) 4.094 5.682 ( 14.490 -0.000 -4.546) 15.186 5.717 ( 2.422 -0.000 -0.765) 2.540 5.862 ( 9.381 0.000 1.078) 9.442 5.899 ( 8.576 -0.000 -9.658) 12.916 7.194 ( 19.600 0.000 2.846) 19.806 7.947 ( -7.994 0.000 -0.189) 7.996 8.856 ( -14.296 0.000 1.127) 14.341 9.309 ( -11.303 -0.000 -0.981) 11.345 10.106 ( 33.083 -0.000 -12.976) 35.537 12.164 ( -0.799 0.000 0.012) 0.799 12.716 ( -6.238 0.000 16.078) 17.245 13.653 ( -14.069 -0.000 -3.498) 14.497 ======================= Grid point 155 (67/126) ======================= q-point: ( 0.12 -0.38 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.457 ( -1.341 0.000 -0.011) 1.341 2.498 ( 1.102 -0.000 0.014) 1.102 2.554 ( 3.879 -0.000 -1.924) 4.330 2.703 ( 2.401 0.000 3.107) 3.927 2.869 ( -6.398 -0.000 -0.675) 6.434 3.603 ( -3.186 0.000 -0.222) 3.194 4.261 ( 0.105 -0.000 -0.014) 0.106 4.321 ( 1.301 -0.000 -0.390) 1.358 4.724 ( -0.840 0.000 0.595) 1.029 5.804 ( 0.243 0.000 0.038) 0.246 6.000 ( -0.239 -0.000 -0.030) 0.241 6.365 ( -0.389 0.000 -0.030) 0.390 6.581 ( 6.685 -0.000 -1.348) 6.820 7.523 ( 0.144 -0.000 0.003) 0.144 8.163 ( -11.861 0.000 2.496) 12.121 8.246 ( 8.025 0.000 6.299) 10.201 8.644 ( 2.205 -0.000 -8.974) 9.241 12.133 ( -0.005 0.000 0.000) 0.005 12.137 ( 22.511 -0.000 0.406) 22.515 12.221 ( -20.163 0.000 7.567) 21.536 12.560 ( -4.200 -0.000 -6.761) 7.960 ======================= Grid point 165 (68/126) ======================= q-point: ( 0.12 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 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.946 ( 10.825 10.825 4.474) 15.950 1.981 ( 14.091 14.091 5.514) 20.677 2.603 ( 2.050 2.050 0.326) 2.918 2.812 ( 4.721 4.721 -3.388) 7.487 2.940 ( -1.869 -1.869 1.901) 3.255 3.199 ( 6.225 6.225 0.210) 8.806 4.243 ( -2.190 -2.190 -2.883) 4.231 4.667 ( -7.796 -7.796 -2.124) 11.228 4.705 ( 1.537 1.537 0.046) 2.174 5.245 ( -2.134 -2.134 2.381) 3.844 5.747 ( 3.802 3.802 -10.689) 11.965 6.238 ( 2.702 2.702 7.586) 8.494 6.896 ( 21.079 21.079 -0.390) 29.812 7.243 ( 7.225 7.225 -0.445) 10.227 8.605 ( -8.526 -8.526 -3.266) 12.493 8.933 ( -10.003 -10.003 5.362) 15.129 9.055 ( 10.021 10.021 0.171) 14.173 10.288 ( 7.400 7.400 -11.515) 15.560 11.249 ( -9.916 -9.916 0.093) 14.024 12.360 ( -2.712 -2.712 10.017) 10.726 13.898 ( -3.877 -3.877 -0.847) 5.548 ======================= Grid point 166 (69/126) ======================= q-point: ( 0.12 -0.62 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.552 ( 0.000 3.244 0.000) 3.244 2.581 ( -0.000 0.634 -0.000) 0.634 2.714 ( 0.000 3.896 0.000) 3.896 2.779 ( 0.000 2.372 0.000) 2.372 3.057 ( 0.000 3.633 0.000) 3.633 3.269 ( -0.000 -5.702 -0.000) 5.702 4.233 ( -0.000 -2.448 -0.000) 2.448 4.272 ( 0.000 -7.511 0.000) 7.511 4.736 ( 0.000 -21.630 0.000) 21.630 5.079 ( 0.000 15.372 0.000) 15.372 5.957 ( 0.000 -6.928 -0.000) 6.928 6.259 ( 0.000 6.395 0.000) 6.395 7.758 ( -0.000 16.853 0.000) 16.853 7.941 ( 0.000 -6.068 0.000) 6.068 7.991 ( -0.000 -4.978 0.000) 4.978 8.412 ( 0.000 -5.774 0.000) 5.774 8.859 ( 0.000 27.709 0.000) 27.709 10.511 ( 0.000 -13.680 0.000) 13.680 11.735 ( 0.000 -12.277 0.000) 12.277 12.388 ( 0.000 -3.366 0.000) 3.366 13.325 ( 0.000 5.890 0.000) 5.890 ======================= Grid point 169 (70/126) ======================= q-point: ( 0.12 -0.12 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.962 ( 3.365 23.528 0.000) 23.767 2.074 ( -0.542 16.628 0.000) 16.637 2.538 ( 1.609 0.398 -0.000) 1.658 2.752 ( 2.972 2.337 -0.000) 3.781 2.979 ( -2.126 0.862 0.000) 2.295 3.127 ( 3.721 10.505 0.000) 11.144 4.373 ( 12.600 1.887 -0.000) 12.741 4.377 ( -2.066 -0.463 0.000) 2.117 4.819 ( -6.271 -8.243 -0.000) 10.357 5.571 ( -18.052 4.556 0.000) 18.618 5.859 ( 7.195 0.854 -0.000) 7.245 6.237 ( 0.907 5.339 0.000) 5.415 6.522 ( 9.846 18.712 0.000) 21.145 7.475 ( -1.172 18.200 0.000) 18.238 8.016 ( 21.092 -9.937 -0.000) 23.316 8.629 ( -1.403 -11.652 -0.000) 11.736 8.944 ( -4.224 -11.531 -0.000) 12.281 10.964 ( -9.369 23.862 0.000) 25.635 11.962 ( -15.702 2.170 0.000) 15.851 12.280 ( -0.569 -0.334 0.000) 0.660 13.463 ( 10.435 -18.549 -0.000) 21.282 ======================= Grid point 170 (71/126) ======================= q-point: ( 0.12 0.12 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.317 ( 7.265 7.265 3.105) 10.734 2.448 ( 7.777 7.777 2.962) 11.390 2.704 ( 2.884 2.884 1.467) 4.335 2.843 ( -1.427 -1.427 0.656) 2.122 2.988 ( 3.739 3.739 -2.692) 5.934 3.321 ( -0.757 -0.757 -2.145) 2.397 4.140 ( -2.432 -2.432 -0.518) 3.478 4.394 ( -5.399 -5.399 -2.431) 8.013 4.525 ( -8.684 -8.684 0.352) 12.285 5.318 ( 4.493 4.493 2.058) 6.680 5.791 ( -1.125 -1.125 -5.061) 5.305 6.333 ( 2.355 2.355 4.003) 5.208 7.484 ( 4.512 4.512 -0.360) 6.391 7.720 ( 17.751 17.751 -1.356) 25.140 8.267 ( -8.417 -8.417 -4.459) 12.711 8.503 ( -9.876 -9.876 5.984) 15.194 9.308 ( 1.093 1.093 0.070) 1.548 10.617 ( 8.860 8.860 -5.017) 13.497 11.006 ( -0.898 -0.898 0.013) 1.271 12.296 ( -0.575 -0.575 4.284) 4.361 13.657 ( -7.611 -7.611 0.190) 10.766 ======================= Grid point 171 (72/126) ======================= q-point: ( 0.12 -0.62 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.517 ( -5.279 4.017 -3.712) 7.602 2.616 ( -2.625 1.581 -2.119) 3.726 2.771 ( -0.235 2.371 -0.970) 2.572 2.828 ( 0.847 1.903 -0.329) 2.109 3.028 ( -5.516 0.877 1.915) 5.905 3.225 ( 2.784 -2.311 2.995) 4.697 4.130 ( -1.046 -2.042 -0.916) 2.470 4.245 ( 4.093 -4.031 2.730) 6.361 4.391 ( 4.831 -14.375 -0.176) 15.166 5.378 ( 1.202 11.186 -1.156) 11.310 5.755 ( -3.990 -6.612 2.599) 8.148 6.408 ( 1.089 4.750 -2.655) 5.550 7.615 ( -8.688 -2.045 0.042) 8.925 7.977 ( -11.937 14.184 4.823) 19.156 8.031 ( 10.342 -7.997 0.269) 13.076 8.402 ( 7.573 -5.646 -3.818) 10.188 9.252 ( 4.051 3.051 -0.011) 5.071 10.568 ( 3.251 17.104 1.730) 17.496 11.260 ( -18.323 -11.428 0.793) 21.610 12.346 ( 1.202 -2.004 -2.535) 3.448 13.469 ( 9.814 -4.690 -0.304) 10.881 ======================= Grid point 173 (73/126) ======================= q-point: ( 0.12 -0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.361 ( 1.178 10.827 0.000) 10.891 2.430 ( 2.680 14.389 0.000) 14.637 2.583 ( 2.832 -0.252 -0.000) 2.843 2.836 ( -1.625 -4.536 -0.000) 4.818 2.891 ( 5.833 2.411 -0.000) 6.312 3.368 ( -0.971 4.466 0.000) 4.570 4.297 ( -3.501 -0.955 0.000) 3.628 4.530 ( -7.810 -5.640 0.000) 9.634 4.718 ( 15.651 2.096 -0.000) 15.791 5.204 ( -21.211 -0.435 0.000) 21.215 6.033 ( 8.505 0.323 -0.000) 8.512 6.183 ( -8.118 1.070 0.000) 8.188 7.228 ( 21.237 12.573 -0.000) 24.680 7.774 ( -4.046 15.909 0.000) 16.415 8.277 ( 17.724 -8.453 -0.000) 19.637 8.464 ( 9.520 -6.772 -0.000) 11.683 8.550 ( -8.347 -14.019 -0.000) 16.316 10.920 ( -22.883 4.656 0.000) 23.352 11.878 ( -12.842 16.688 0.000) 21.057 12.294 ( -0.670 2.736 0.000) 2.817 13.312 ( 11.868 -17.225 -0.000) 20.917 ======================= Grid point 174 (74/126) ======================= q-point: ( 0.12 0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.540 ( 3.652 3.652 1.981) 5.532 2.630 ( 2.319 2.319 0.773) 3.369 2.768 ( -0.408 -0.408 0.414) 0.710 2.854 ( 1.618 1.618 0.356) 2.315 3.108 ( 2.044 2.044 -1.883) 3.449 3.199 ( -4.254 -4.254 -1.172) 6.129 4.081 ( -0.309 -0.309 1.482) 1.545 4.147 ( -7.872 -7.872 -0.032) 11.133 4.236 ( -2.725 -2.725 -2.086) 4.382 5.505 ( 3.885 3.885 1.671) 5.743 5.709 ( -2.200 -2.200 -2.112) 3.761 6.452 ( 3.328 3.328 0.918) 4.795 7.617 ( 2.058 2.058 -0.148) 2.915 7.878 ( -9.154 -9.154 -1.693) 13.056 8.176 ( -1.897 -1.897 7.336) 7.811 8.329 ( 6.976 6.976 -5.559) 11.324 9.201 ( -4.280 -4.280 0.011) 6.053 10.994 ( 8.644 8.644 -1.225) 12.286 11.112 ( 4.030 4.030 -0.112) 5.700 12.292 ( 0.146 0.146 1.170) 1.188 13.321 ( -7.843 -7.843 0.195) 11.093 ======================= Grid point 177 (75/126) ======================= q-point: ( 0.12 -0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.573 ( 2.707 6.361 0.000) 6.914 2.603 ( 1.882 0.659 -0.000) 1.994 2.677 ( 3.373 1.149 -0.000) 3.563 2.760 ( 1.014 -2.441 -0.000) 2.643 3.058 ( 4.479 2.369 -0.000) 5.067 3.288 ( -5.396 -4.456 0.000) 6.998 4.222 ( -4.483 1.819 0.000) 4.837 4.284 ( -5.463 -4.428 0.000) 7.032 4.734 ( -21.492 -0.215 0.000) 21.493 5.072 ( 15.048 1.076 -0.000) 15.087 5.986 ( -8.595 -3.321 0.000) 9.214 6.236 ( 8.498 2.865 -0.000) 8.968 7.717 ( 16.445 -4.574 -0.000) 17.069 7.954 ( -6.545 10.652 0.000) 12.502 8.065 ( -10.276 -11.710 -0.000) 15.579 8.351 ( 0.175 5.109 0.000) 5.112 8.858 ( 27.991 -1.048 -0.000) 28.011 10.509 ( -13.601 -1.760 0.000) 13.714 11.787 ( -14.519 -2.223 0.000) 14.688 12.349 ( -1.545 4.418 0.000) 4.680 13.325 ( 5.884 0.755 -0.000) 5.932 ======================= Grid point 178 (76/126) ======================= q-point: ( 0.12 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.616 ( -0.000 -0.000 1.519) 1.519 2.703 ( -0.000 -0.000 -2.455) 2.455 2.714 ( -0.000 -0.000 1.746) 1.746 2.920 ( -0.000 -0.000 -1.838) 1.838 3.068 ( -0.000 -0.000 2.330) 2.330 3.151 ( -0.000 -0.000 -1.461) 1.461 3.968 ( -0.000 -0.000 -0.000) 0.000 4.085 ( -0.000 -0.000 2.077) 2.077 4.183 ( -0.000 -0.000 -2.192) 2.192 5.592 ( -0.000 -0.000 1.497) 1.497 5.657 ( -0.000 -0.000 -1.349) 1.349 6.543 ( -0.000 -0.000 -0.639) 0.639 7.656 ( -0.000 -0.000 0.048) 0.048 7.658 ( -0.000 -0.000 -0.035) 0.035 8.108 ( -0.000 -0.000 5.514) 5.514 8.504 ( -0.000 -0.000 -4.872) 4.872 9.095 ( -0.000 -0.000 -0.000) 0.000 11.202 ( -0.000 -0.000 0.161) 0.161 11.209 ( -0.000 -0.000 -0.165) 0.165 12.296 ( -0.000 -0.000 0.130) 0.130 13.132 ( -0.000 -0.000 -0.003) 0.003 ======================= Grid point 183 (77/126) ======================= q-point: (-0.88 -0.13 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.644 ( 2.985 -1.298 -0.000) 3.255 2.700 ( 1.099 -2.363 -0.000) 2.606 2.726 ( -0.069 2.941 0.000) 2.942 2.789 ( 7.255 -0.112 -0.000) 7.256 3.036 ( -6.261 -6.588 -0.000) 9.089 3.148 ( 1.916 0.113 -0.000) 1.920 4.149 ( -0.834 -2.223 -0.000) 2.375 4.186 ( -4.231 3.266 0.000) 5.345 4.394 ( -14.471 4.993 0.000) 15.309 5.391 ( 11.951 2.882 -0.000) 12.293 5.712 ( -6.852 -7.284 -0.000) 10.000 6.471 ( 5.104 3.974 -0.000) 6.468 7.625 ( -3.772 -10.318 -0.000) 10.986 7.818 ( 11.232 -10.054 -0.000) 15.075 8.053 ( -9.892 11.889 0.000) 15.465 8.478 ( 0.745 3.889 0.000) 3.960 9.253 ( 3.137 4.099 0.000) 5.162 10.534 ( 17.750 1.406 -0.000) 17.805 11.255 ( -11.642 -18.945 -0.000) 22.236 12.394 ( -3.085 4.334 0.000) 5.320 13.475 ( -4.621 9.744 0.000) 10.784 ======================= Grid point 187 (78/126) ======================= q-point: ( 0.12 0.62 -0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.361 ( 1.170 -10.659 1.983) 10.904 2.448 ( 3.858 -7.379 0.359) 8.334 2.510 ( 3.287 -1.536 -1.823) 4.060 2.633 ( 1.569 -4.161 -1.314) 4.637 3.050 ( 0.053 7.087 2.351) 7.467 3.496 ( -6.328 -5.041 2.027) 8.340 4.268 ( -1.058 -3.057 -1.260) 3.471 4.406 ( 13.139 -1.257 -0.156) 13.200 4.711 ( -8.992 6.525 0.634) 11.127 5.679 ( -21.495 -2.335 0.437) 21.625 5.882 ( 7.514 -0.204 1.001) 7.583 6.160 ( -3.661 -8.705 -4.539) 10.478 6.714 ( 21.279 -13.862 -1.904) 25.467 7.790 ( 17.559 6.481 0.042) 18.718 7.963 ( -2.411 -14.989 2.738) 15.427 8.371 ( -1.467 11.215 6.055) 12.829 8.712 ( -3.593 10.268 -8.669) 13.911 11.263 ( -18.040 -24.674 -1.428) 30.599 12.000 ( -9.917 -7.120 1.811) 12.341 12.561 ( -0.015 7.940 3.476) 8.668 13.055 ( 13.125 19.847 -1.372) 23.834 ======================= Grid point 192 (79/126) ======================= q-point: ( 0.12 0.62 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.214 ( 7.046 -10.674 6.596) 14.390 2.352 ( 5.453 -11.537 3.787) 13.310 2.555 ( 5.553 -3.442 -4.159) 7.744 2.598 ( 3.167 -4.122 -3.568) 6.305 3.124 ( -3.241 2.673 4.508) 6.162 3.263 ( -2.544 -5.241 0.572) 5.854 4.163 ( -1.963 -3.271 -2.782) 4.721 4.624 ( -5.447 4.586 0.028) 7.121 4.659 ( 6.553 -0.851 -0.911) 6.670 5.267 ( -12.151 1.258 -0.309) 12.220 5.760 ( -4.705 -14.270 -2.530) 15.237 6.216 ( 11.786 4.528 0.101) 12.626 6.816 ( 20.458 -17.143 -1.299) 26.723 7.517 ( -4.329 -17.268 1.404) 17.857 8.443 ( 19.710 8.337 -1.002) 21.424 8.601 ( 4.526 12.171 5.073) 13.941 8.853 ( -5.229 11.992 -6.518) 14.616 10.442 ( -10.152 -26.268 -2.852) 28.305 11.547 ( -18.581 -4.936 0.390) 19.230 12.705 ( -5.541 11.218 7.074) 14.373 13.615 ( 8.928 11.000 -1.950) 14.301 ======================= Grid point 196 (80/126) ======================= q-point: ( 0.12 0.62 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.218 ( 9.379 -9.379 9.346) 16.226 2.237 ( 10.070 -10.070 5.863) 15.401 2.581 ( 4.415 -4.415 -1.637) 6.454 2.587 ( 5.265 -5.265 -8.329) 11.172 3.078 ( -2.929 2.929 5.104) 6.573 3.214 ( 1.664 -1.664 -0.318) 2.374 4.101 ( 0.025 -0.025 -3.421) 3.422 4.583 ( -8.290 8.290 -1.597) 11.832 4.707 ( 1.477 -1.477 0.042) 2.089 5.341 ( -1.866 1.866 1.872) 3.236 5.390 ( 8.463 -8.463 -6.462) 13.602 6.459 ( 2.117 -2.117 3.895) 4.913 6.856 ( 18.824 -18.824 -1.594) 26.668 7.222 ( 7.204 -7.204 -0.458) 10.198 8.633 ( -8.178 8.178 5.169) 12.668 8.910 ( -8.894 8.894 -7.458) 14.623 9.063 ( 9.954 -9.954 0.170) 14.078 9.940 ( 12.333 -12.333 -3.750) 17.840 11.253 ( -9.961 9.961 0.093) 14.087 12.767 ( -9.886 9.886 8.436) 16.329 13.825 ( -0.629 0.629 -2.486) 2.640 ======================= Grid point 199 (81/126) ======================= q-point: ( 0.12 0.38 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.361 ( 6.168 -16.809 11.349) 21.199 1.462 ( 6.487 -14.480 14.901) 21.766 2.181 ( 10.813 -21.688 2.806) 24.396 2.435 ( 4.300 -2.928 -5.274) 7.408 2.623 ( 3.332 -8.164 6.930) 11.215 3.299 ( -3.533 4.505 -1.614) 5.949 4.244 ( 3.704 -1.420 -1.900) 4.399 4.295 ( 6.183 -0.696 -0.497) 6.242 5.000 ( 2.056 -10.588 -11.436) 15.720 5.272 ( -15.126 -0.320 -3.838) 15.608 5.535 ( -6.022 -2.144 1.531) 6.573 5.893 ( 11.403 -9.144 1.211) 14.666 6.025 ( 13.663 -0.384 0.827) 13.694 6.792 ( 1.220 -17.663 0.829) 17.724 8.303 ( 17.580 4.378 -1.006) 18.145 9.049 ( -4.187 5.373 -3.583) 7.697 9.453 ( 0.386 -19.172 -19.448) 27.311 9.526 ( -4.017 6.381 6.421) 9.904 11.970 ( -14.763 2.882 0.085) 15.042 12.848 ( 5.856 -1.283 15.378) 16.505 13.953 ( -2.602 13.383 -2.952) 13.950 ======================= Grid point 205 (82/126) ======================= q-point: ( 0.17 -0.17 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.928 ( -24.899 0.000 0.000) 24.899 2.084 ( -16.021 0.000 0.000) 16.021 2.520 ( -0.441 0.000 0.000) 0.441 2.720 ( -1.736 0.000 0.000) 1.736 2.997 ( -10.462 0.000 0.000) 10.462 3.093 ( -4.074 0.000 0.000) 4.074 4.230 ( -1.697 0.000 0.000) 1.697 4.398 ( 0.552 -0.000 -0.000) 0.552 4.892 ( 8.405 -0.000 -0.000) 8.405 5.777 ( -1.512 0.000 0.000) 1.512 5.873 ( -6.148 0.000 0.000) 6.148 6.052 ( -11.220 0.000 0.000) 11.220 6.503 ( -11.783 0.000 0.000) 11.783 7.488 ( -18.974 0.000 0.000) 18.974 7.775 ( 8.965 -0.000 -0.000) 8.965 8.644 ( 12.154 -0.000 -0.000) 12.154 8.988 ( 11.290 -0.000 -0.000) 11.290 11.065 ( -27.896 0.000 0.000) 27.896 12.149 ( 0.687 -0.000 -0.000) 0.687 12.286 ( 0.516 -0.000 -0.000) 0.516 13.330 ( 20.038 -0.000 -0.000) 20.038 ======================= Grid point 207 (83/126) ======================= q-point: ( 0.17 0.33 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 326 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.340 ( 12.321 0.000 17.497) 21.400 1.353 ( 22.770 0.000 7.238) 23.892 2.057 ( 26.940 0.000 8.424) 28.226 2.384 ( 2.181 -0.000 -4.598) 5.089 2.595 ( 7.533 0.000 4.090) 8.572 3.340 ( -4.541 -0.000 -2.477) 5.173 4.138 ( 2.381 0.000 0.238) 2.393 4.282 ( -0.477 -0.000 -1.429) 1.507 4.989 ( 12.776 -0.000 -11.175) 16.974 5.543 ( -1.868 0.000 1.771) 2.574 5.652 ( 4.408 -0.000 0.162) 4.411 5.715 ( 4.212 -0.000 0.215) 4.217 5.776 ( 4.334 -0.000 -5.245) 6.804 6.790 ( 19.585 -0.000 1.490) 19.642 8.089 ( -5.753 0.000 -0.173) 5.756 9.092 ( -4.396 -0.000 -4.070) 5.991 9.450 ( 25.695 -0.000 -18.060) 31.407 9.575 ( -12.684 0.000 6.463) 14.236 12.180 ( -0.693 0.000 0.012) 0.693 12.727 ( 6.901 0.000 10.911) 12.910 13.990 ( -20.354 0.000 0.489) 20.360 ======================= Grid point 208 (84/126) ======================= q-point: ( 0.17 0.58 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.357 ( 13.130 -0.000 -0.119) 13.130 2.399 ( 6.358 0.000 1.615) 6.560 2.475 ( 1.770 -0.000 -1.402) 2.259 2.616 ( 4.458 -0.000 -1.597) 4.735 3.050 ( -7.969 0.000 2.278) 8.288 3.574 ( 5.775 0.000 3.016) 6.515 4.251 ( 0.859 -0.000 -0.091) 0.863 4.281 ( 2.888 -0.000 -1.545) 3.275 4.815 ( -7.944 0.000 1.434) 8.073 5.788 ( 1.313 -0.000 -0.168) 1.324 5.980 ( 2.149 -0.000 0.151) 2.155 6.282 ( 7.787 -0.000 0.287) 7.792 6.341 ( 16.341 -0.000 -6.539) 17.600 7.598 ( -6.829 0.000 -0.102) 6.830 7.993 ( 15.780 0.000 3.526) 16.169 8.385 ( -10.951 0.000 5.998) 12.487 8.750 ( -10.132 -0.000 -9.097) 13.617 11.468 ( 36.360 -0.000 -1.266) 36.382 12.137 ( -0.403 0.000 0.004) 0.403 12.528 ( -11.434 0.000 7.498) 13.673 12.901 ( -20.888 -0.000 -3.585) 21.193 ======================= Grid point 223 (85/126) ======================= q-point: ( 0.17 -0.67 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 302 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.601 ( 0.000 1.252 0.000) 1.252 2.614 ( -0.000 2.501 -0.000) 2.501 2.767 ( -0.000 1.049 0.000) 1.049 2.825 ( 0.000 2.302 -0.000) 2.302 3.111 ( 0.000 1.434 0.000) 1.434 3.172 ( -0.000 -3.532 -0.000) 3.532 4.160 ( -0.000 -3.331 -0.000) 3.331 4.184 ( 0.000 -2.221 0.000) 2.221 4.340 ( 0.000 -16.604 0.000) 16.604 5.361 ( 0.000 11.879 0.000) 11.879 5.801 ( 0.000 -7.492 -0.000) 7.492 6.393 ( 0.000 6.099 0.000) 6.099 7.808 ( 0.000 -6.399 0.000) 6.399 7.822 ( -0.000 -6.011 0.000) 6.011 8.125 ( -0.000 13.479 0.000) 13.479 8.300 ( 0.000 -4.832 -0.000) 4.832 9.203 ( 0.000 3.783 0.000) 3.783 10.524 ( 0.000 15.806 0.000) 15.806 11.482 ( 0.000 -11.711 0.000) 11.711 12.335 ( 0.000 -1.928 0.000) 1.928 13.347 ( 0.000 -3.288 0.000) 3.288 ======================= Grid point 226 (86/126) ======================= q-point: ( 0.17 -0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.346 ( 0.367 9.816 0.000) 9.823 2.393 ( 0.821 17.223 0.000) 17.243 2.538 ( 1.622 -0.489 -0.000) 1.694 2.782 ( 4.250 1.256 -0.000) 4.432 2.871 ( -1.525 -6.544 -0.000) 6.720 3.393 ( -1.477 10.493 0.000) 10.596 4.347 ( -1.495 -2.133 -0.000) 2.605 4.404 ( 13.117 1.144 -0.000) 13.166 4.688 ( -6.672 -4.378 0.000) 7.980 5.655 ( -21.525 3.361 0.000) 21.786 5.873 ( 6.461 0.535 -0.000) 6.484 6.308 ( -2.746 1.234 0.000) 3.011 6.822 ( 16.753 9.984 -0.000) 19.502 7.815 ( 19.129 -8.795 -0.000) 21.054 7.841 ( -2.374 17.276 0.000) 17.438 8.442 ( -0.708 -6.096 -0.000) 6.137 8.685 ( -4.641 -13.611 -0.000) 14.381 11.401 ( -21.981 15.664 0.000) 26.991 12.084 ( -6.482 11.196 0.000) 12.937 12.306 ( -0.456 2.974 0.000) 3.009 13.026 ( 14.374 -23.251 -0.000) 27.335 ======================= Grid point 228 (87/126) ======================= q-point: ( 0.17 -0.67 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 318 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.591 ( -3.097 3.097 -3.486) 5.598 2.641 ( -0.805 0.805 -0.511) 1.248 2.781 ( 1.109 -1.109 -0.099) 1.571 2.860 ( -1.169 1.169 -1.002) 1.933 3.060 ( -2.524 2.524 3.318) 4.873 3.179 ( 2.366 -2.366 0.787) 3.437 4.115 ( -0.406 0.406 -2.055) 2.133 4.145 ( 7.039 -7.039 0.298) 9.960 4.191 ( 3.629 -3.629 2.565) 5.738 5.542 ( -3.722 3.722 -2.220) 5.712 5.661 ( 1.376 -1.376 2.890) 3.484 6.477 ( -2.043 2.043 -1.773) 3.390 7.613 ( -2.172 2.172 0.218) 3.079 7.857 ( 8.417 -8.417 0.605) 11.919 8.195 ( -5.350 5.350 8.557) 11.422 8.325 ( 0.606 -0.606 -8.312) 8.356 9.201 ( 4.295 -4.295 -0.016) 6.075 10.970 ( -9.907 9.907 1.178) 14.060 11.109 ( -3.972 3.972 0.156) 5.620 12.316 ( 0.927 -0.927 -1.263) 1.821 13.325 ( 7.967 -7.967 -0.258) 11.269 ======================= Grid point 230 (88/126) ======================= q-point: ( 0.17 -0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.514 ( 2.672 3.908 0.000) 4.734 2.556 ( 2.606 -2.070 -0.000) 3.329 2.612 ( 2.814 2.066 -0.000) 3.491 2.748 ( 0.382 -3.972 -0.000) 3.990 2.962 ( 4.554 5.170 0.000) 6.890 3.405 ( -6.005 -0.686 0.000) 6.044 4.279 ( -1.865 -1.114 0.000) 2.172 4.454 ( -9.788 -1.237 0.000) 9.866 4.738 ( 16.620 -0.267 -0.000) 16.622 5.210 ( -24.025 0.989 0.000) 24.045 6.053 ( 9.070 1.860 -0.000) 9.259 6.151 ( -7.211 -4.273 0.000) 8.382 7.332 ( 20.608 -3.366 -0.000) 20.881 8.074 ( -4.942 10.052 0.000) 11.201 8.202 ( 27.247 1.697 -0.000) 27.300 8.267 ( -8.965 -10.302 -0.000) 13.657 8.389 ( 1.785 0.339 -0.000) 1.816 10.945 ( -26.451 -1.830 0.000) 26.515 12.072 ( -12.640 -3.411 0.000) 13.092 12.381 ( -1.487 5.867 0.000) 6.053 13.102 ( 15.714 1.381 -0.000) 15.774 ======================= Grid point 235 (89/126) ======================= q-point: (-0.83 -0.17 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.569 ( 4.385 -3.335 -0.000) 5.509 2.636 ( 6.488 -0.717 -0.000) 6.527 2.654 ( 3.341 -3.793 -0.000) 5.054 2.716 ( 1.827 -1.931 -0.000) 2.658 3.106 ( 1.811 2.455 0.000) 3.051 3.185 ( -7.991 -4.736 0.000) 9.289 4.184 ( -2.207 -3.918 -0.000) 4.497 4.305 ( -7.622 4.655 0.000) 8.931 4.722 ( -15.645 -0.730 0.000) 15.662 5.129 ( 11.700 4.160 -0.000) 12.418 5.862 ( -7.422 -8.835 -0.000) 11.539 6.323 ( 9.030 5.544 -0.000) 10.596 7.523 ( 17.207 -13.220 -0.000) 21.699 7.742 ( -6.957 -14.936 -0.000) 16.477 8.253 ( -9.394 13.513 0.000) 16.457 8.474 ( -0.170 6.380 0.000) 6.383 8.928 ( 27.135 6.976 -0.000) 28.017 10.463 ( -10.515 -3.796 0.000) 11.179 11.520 ( -13.661 -19.574 -0.000) 23.869 12.464 ( -3.612 6.825 0.000) 7.721 13.488 ( 3.723 12.097 0.000) 12.657 ======================= Grid point 240 (90/126) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 201 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.600 ( 2.965 -2.965 -0.000) 4.193 2.620 ( 5.256 -5.256 -0.000) 7.433 2.716 ( 2.351 -2.351 -0.000) 3.324 2.728 ( 7.406 -7.406 -0.000) 10.474 3.008 ( -4.164 4.164 0.000) 5.889 3.148 ( -0.205 0.205 0.000) 0.290 4.112 ( 1.019 -1.019 -0.000) 1.441 4.279 ( -5.572 5.572 0.000) 7.880 4.536 ( -8.585 8.585 0.000) 12.141 5.422 ( 4.019 -4.019 -0.000) 5.684 5.566 ( 2.642 -2.642 -0.000) 3.737 6.524 ( -0.183 0.183 0.000) 0.258 7.463 ( 4.755 -4.755 -0.000) 6.725 7.558 ( 15.200 -15.200 -0.000) 21.496 8.296 ( -11.617 11.617 0.000) 16.429 8.556 ( -3.720 3.720 0.000) 5.261 9.312 ( 0.961 -0.961 -0.000) 1.359 10.437 ( 13.131 -13.131 -0.000) 18.570 11.007 ( -1.061 1.061 0.000) 1.500 12.499 ( -5.824 5.824 0.000) 8.236 13.658 ( -6.673 6.673 0.000) 9.437 ======================= Grid point 244 (91/126) ======================= q-point: ( 0.17 0.58 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.104 ( 3.434 -13.068 5.306) 14.516 2.250 ( 4.186 -12.359 2.922) 13.372 2.461 ( 3.318 -3.118 -3.024) 5.466 2.543 ( 2.059 -4.836 -4.482) 6.908 3.161 ( -0.668 3.455 2.075) 4.085 3.336 ( -4.005 -9.941 5.847) 12.209 4.197 ( -1.278 -3.225 -3.323) 4.804 4.369 ( 12.343 -2.278 -0.217) 12.553 4.876 ( -11.411 8.661 1.437) 14.398 5.595 ( -18.005 -6.656 -0.844) 19.215 5.817 ( 0.821 -9.327 0.093) 9.363 5.989 ( 7.788 -3.858 -6.238) 10.698 6.406 ( 19.367 -14.959 -0.710) 24.482 7.597 ( -3.118 -18.314 2.257) 18.714 7.974 ( 18.720 8.743 -1.241) 20.698 8.622 ( -1.426 13.237 6.404) 14.774 8.946 ( -3.319 11.823 -7.933) 14.620 10.629 ( -7.020 -34.469 -3.057) 35.309 11.930 ( -17.494 -0.915 0.493) 17.525 12.786 ( -1.690 13.363 9.860) 16.693 13.396 ( 10.792 12.790 -4.245) 17.265 ======================= Grid point 249 (92/126) ======================= q-point: ( 0.17 0.58 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.998 ( 9.632 -10.291 9.343) 16.910 2.083 ( 6.758 -13.799 6.631) 16.735 2.471 ( 5.388 -4.732 -4.355) 8.389 2.497 ( 4.100 -5.795 -6.273) 9.473 3.123 ( 0.686 -6.116 6.232) 8.759 3.181 ( -0.727 0.637 1.869) 2.104 4.124 ( -2.000 -0.060 -4.315) 4.756 4.583 ( 11.329 -3.147 -0.141) 11.759 4.783 ( -11.231 7.585 -0.863) 13.580 5.225 ( 0.512 -9.472 -5.828) 11.133 5.483 ( -6.541 -7.746 -0.374) 10.145 6.303 ( 12.533 2.980 1.967) 13.032 6.474 ( 18.124 -15.842 -0.460) 24.076 7.165 ( -0.738 -16.602 0.414) 16.623 8.610 ( 22.093 7.074 -1.570) 23.251 8.815 ( -2.585 8.073 5.194) 9.942 9.080 ( -6.550 9.306 -7.610) 13.690 9.865 ( -2.119 -26.690 -3.490) 27.000 11.548 ( -17.785 4.170 0.166) 18.268 12.965 ( -8.609 13.585 12.363) 20.286 13.752 ( 7.179 2.346 -5.693) 9.458 ======================= Grid point 256 (93/126) ======================= q-point: ( 0.17 0.33 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 318 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.013 ( 13.530 -13.530 11.703) 22.429 1.225 ( 12.131 -12.131 17.201) 24.294 1.757 ( 15.455 -15.455 17.618) 28.074 2.384 ( 2.448 -2.448 -5.859) 6.805 2.488 ( 5.053 -5.053 1.341) 7.270 3.388 ( -3.786 3.786 -4.258) 6.841 4.204 ( 5.682 -5.682 0.422) 8.047 4.219 ( 3.595 -3.595 -1.011) 5.183 4.862 ( -1.410 1.410 -11.682) 11.850 5.380 ( -8.872 8.872 -1.159) 12.600 5.531 ( -1.641 1.641 1.686) 2.869 5.728 ( 6.885 -6.885 0.270) 9.740 5.964 ( 7.789 -7.789 -0.020) 11.015 6.495 ( 9.487 -9.487 -0.296) 13.420 8.314 ( 5.138 -5.138 -0.042) 7.267 8.812 ( 17.949 -17.949 -20.915) 32.891 9.300 ( -2.546 2.546 -2.169) 4.204 9.772 ( -11.219 11.219 8.529) 18.013 12.061 ( -6.401 6.401 0.059) 9.052 12.678 ( 13.946 -13.946 6.194) 20.672 14.275 ( -15.931 15.931 1.663) 22.590 ======================= Grid point 258 (94/126) ======================= q-point: ( 0.21 -0.21 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.343 ( -9.208 0.000 0.000) 9.208 2.388 ( -18.508 0.000 0.000) 18.508 2.520 ( 0.509 -0.000 -0.000) 0.509 2.736 ( -0.433 0.000 0.000) 0.433 2.888 ( 7.585 -0.000 -0.000) 7.585 3.414 ( -13.669 0.000 0.000) 13.669 4.255 ( -0.724 0.000 0.000) 0.724 4.362 ( 2.520 -0.000 -0.000) 2.520 4.764 ( 4.000 -0.000 -0.000) 4.000 5.800 ( -0.731 0.000 0.000) 0.731 5.965 ( -3.041 0.000 0.000) 3.041 6.263 ( -8.587 0.000 0.000) 8.587 6.645 ( -1.667 0.000 0.000) 1.667 7.604 ( 7.007 -0.000 -0.000) 7.007 7.866 ( -17.665 0.000 0.000) 17.665 8.450 ( 6.262 -0.000 -0.000) 6.262 8.734 ( 13.392 -0.000 -0.000) 13.392 11.677 ( -30.827 0.000 0.000) 30.827 12.137 ( 0.392 -0.000 -0.000) 0.392 12.311 ( -3.048 0.000 0.000) 3.048 12.844 ( 27.163 -0.000 -0.000) 27.163 ======================= Grid point 260 (95/126) ======================= q-point: ( 0.21 0.29 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( 19.823 0.000 11.432) 22.883 1.015 ( 22.404 0.000 14.422) 26.645 1.615 ( 11.370 0.000 28.568) 30.747 2.347 ( 1.340 -0.000 -5.247) 5.416 2.437 ( 7.879 -0.000 -2.077) 8.148 3.431 ( -4.027 -0.000 -5.308) 6.663 4.096 ( 1.557 0.000 0.435) 1.617 4.201 ( 8.731 -0.000 -0.311) 8.737 4.921 ( -10.625 -0.000 -9.698) 14.385 5.565 ( 3.200 0.000 1.240) 3.431 5.595 ( -0.537 0.000 1.287) 1.394 5.667 ( 1.239 -0.000 -0.823) 1.488 5.715 ( 2.386 -0.000 -4.594) 5.176 6.416 ( 15.778 -0.000 -0.137) 15.779 8.179 ( -2.976 0.000 -0.159) 2.980 8.650 ( 33.517 -0.000 -15.470) 36.915 9.332 ( -3.360 -0.000 -2.017) 3.919 9.903 ( -16.294 0.000 10.467) 19.366 12.191 ( -0.400 0.000 0.011) 0.400 12.443 ( 18.205 0.000 2.172) 18.334 14.468 ( -23.561 0.000 1.262) 23.595 ======================= Grid point 261 (96/126) ======================= q-point: ( 0.21 0.54 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.071 ( 13.806 0.000 4.286) 14.456 2.202 ( 12.867 0.000 3.022) 13.217 2.426 ( 2.843 -0.000 -2.584) 3.842 2.521 ( 5.222 -0.000 -4.944) 7.191 3.166 ( -2.702 0.000 1.777) 3.234 3.387 ( 11.279 0.000 7.408) 13.494 4.213 ( 3.166 -0.000 -3.667) 4.845 4.226 ( 1.567 -0.000 -0.089) 1.570 5.019 ( -10.760 0.000 3.528) 11.323 5.752 ( 2.070 -0.000 -0.333) 2.097 5.907 ( 9.340 -0.000 -0.557) 9.357 5.942 ( 17.445 -0.000 -10.320) 20.269 6.086 ( 10.522 -0.000 0.513) 10.535 7.634 ( 18.820 0.000 2.075) 18.934 7.767 ( -8.944 0.000 -0.136) 8.945 8.637 ( -13.564 0.000 6.247) 14.934 8.981 ( -11.624 -0.000 -8.193) 14.221 10.704 ( 37.567 -0.000 -3.120) 37.696 12.149 ( -0.693 0.000 0.007) 0.693 12.783 ( -13.479 0.000 12.486) 18.373 13.267 ( -14.340 -0.000 -6.227) 15.634 ======================= Grid point 280 (97/126) ======================= q-point: ( 0.21 -0.71 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.631 ( 0.000 1.636 0.000) 1.636 2.647 ( -0.000 0.806 -0.000) 0.806 2.759 ( -0.000 -1.398 0.000) 1.398 2.873 ( 0.000 2.075 -0.000) 2.075 3.119 ( 0.000 -0.279 -0.000) 0.279 3.125 ( -0.000 -1.226 0.000) 1.226 4.064 ( 0.000 -8.952 0.000) 8.952 4.134 ( -0.000 -0.684 -0.000) 0.684 4.147 ( 0.000 -1.304 0.000) 1.304 5.554 ( 0.000 6.726 0.000) 6.726 5.673 ( -0.000 -4.565 -0.000) 4.565 6.496 ( -0.000 3.720 0.000) 3.720 7.699 ( 0.000 -3.944 0.000) 3.944 7.706 ( -0.000 -4.507 -0.000) 4.507 8.218 ( -0.000 -3.072 0.000) 3.072 8.351 ( 0.000 7.962 -0.000) 7.962 9.151 ( 0.000 -4.737 0.000) 4.737 10.963 ( 0.000 20.999 0.000) 20.999 11.282 ( 0.000 -7.194 0.000) 7.194 12.307 ( 0.000 -0.887 0.000) 0.887 13.225 ( 0.000 -7.253 0.000) 7.253 ======================= Grid point 283 (98/126) ======================= q-point: ( 0.21 -0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.472 ( 1.416 2.378 0.000) 2.767 2.511 ( 1.454 -2.343 -0.000) 2.757 2.561 ( 2.114 -1.608 -0.000) 2.656 2.741 ( 0.302 -6.073 -0.000) 6.081 2.886 ( 2.567 9.544 0.000) 9.883 3.529 ( -5.709 2.815 0.000) 6.366 4.307 ( -0.924 -1.675 -0.000) 1.913 4.417 ( 13.434 0.063 -0.000) 13.434 4.643 ( -7.749 0.309 0.000) 7.755 5.699 ( -22.573 0.757 0.000) 22.586 5.883 ( 6.920 0.475 -0.000) 6.936 6.275 ( -4.989 -4.690 0.000) 6.848 6.893 ( 21.543 -3.747 -0.000) 21.867 7.709 ( 17.731 -0.383 -0.000) 17.735 8.152 ( -2.602 9.580 0.000) 9.927 8.395 ( -0.607 1.721 0.000) 1.825 8.416 ( -5.203 -9.276 -0.000) 10.635 11.532 ( -29.941 -2.674 0.000) 30.060 12.281 ( -7.177 -6.121 0.000) 9.432 12.407 ( -0.928 6.975 0.000) 7.037 12.695 ( 23.572 4.271 -0.000) 23.956 ======================= Grid point 288 (99/126) ======================= q-point: (-0.79 -0.21 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.471 ( 4.767 -6.616 -0.000) 8.155 2.519 ( 4.751 -3.226 -0.000) 5.742 2.571 ( 4.374 -4.059 -0.000) 5.968 2.670 ( 2.542 -4.030 -0.000) 4.765 3.080 ( 0.731 5.557 0.000) 5.605 3.353 ( -8.315 -3.874 0.000) 9.173 4.227 ( -1.860 -3.978 -0.000) 4.392 4.497 ( -10.759 5.011 0.000) 11.868 4.709 ( 14.464 -2.418 -0.000) 14.664 5.238 ( -19.968 1.510 0.000) 20.025 6.004 ( -6.187 -10.186 -0.000) 11.918 6.114 ( 11.030 4.097 -0.000) 11.766 7.131 ( 20.572 -14.315 -0.000) 25.062 7.884 ( -6.391 -16.511 -0.000) 17.705 8.293 ( 28.471 5.887 -0.000) 29.074 8.428 ( -7.469 13.847 0.000) 15.733 8.501 ( 0.650 9.940 0.000) 9.961 10.822 ( -21.536 -11.684 0.000) 24.501 11.792 ( -12.511 -17.263 -0.000) 21.320 12.537 ( -3.416 9.490 0.000) 10.086 13.324 ( 11.845 15.181 0.000) 19.255 ======================= Grid point 293 (100/126) ======================= q-point: (-0.79 -0.21 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.467 ( 8.259 -6.924 -0.000) 10.777 2.550 ( 2.975 -5.126 -0.000) 5.927 2.550 ( 8.778 -7.451 -0.000) 11.514 2.654 ( 3.641 -4.079 -0.000) 5.468 3.128 ( -6.614 -0.634 0.000) 6.645 3.159 ( -0.724 2.502 0.000) 2.605 4.110 ( -0.726 -3.105 -0.000) 3.189 4.419 ( -8.331 6.348 0.000) 10.474 4.713 ( -6.586 -0.049 0.000) 6.586 5.231 ( 8.915 5.564 -0.000) 10.509 5.629 ( -5.324 -13.537 -0.000) 14.547 6.445 ( 8.044 5.530 -0.000) 9.762 7.206 ( 18.811 -17.153 -0.000) 25.457 7.444 ( -2.523 -13.636 -0.000) 13.868 8.520 ( -10.023 12.323 0.000) 15.884 8.617 ( -1.558 7.560 0.000) 7.718 9.078 ( 21.973 5.872 -0.000) 22.744 10.270 ( -1.359 -16.623 -0.000) 16.679 11.203 ( -14.675 -6.953 0.000) 16.239 12.630 ( -6.931 9.463 0.000) 11.730 13.714 ( 1.557 8.481 0.000) 8.623 ======================= Grid point 302 (101/126) ======================= q-point: ( 0.21 0.54 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.854 ( 4.081 -11.661 9.817) 15.780 1.954 ( 5.644 -15.316 5.285) 17.157 2.382 ( 2.795 -5.795 -3.879) 7.513 2.418 ( 3.476 -6.873 -7.069) 10.454 3.070 ( 2.617 -11.950 9.621) 15.563 3.235 ( -2.869 0.610 1.116) 3.139 4.166 ( -1.736 0.814 -4.273) 4.683 4.319 ( 11.701 -2.416 -0.258) 11.951 5.027 ( -11.289 4.303 2.249) 12.289 5.321 ( -8.536 -18.684 -9.287) 22.544 5.631 ( -8.140 -5.463 0.551) 9.818 5.991 ( 16.722 1.842 -1.659) 16.905 6.129 ( 15.297 -12.033 0.428) 19.467 7.204 ( -2.189 -19.804 1.218) 19.962 8.148 ( 18.557 7.871 -1.235) 20.195 8.891 ( -2.817 11.947 5.672) 13.522 9.182 ( -3.342 10.671 -8.185) 13.858 9.929 ( -2.935 -31.982 -3.552) 32.313 11.934 ( -18.245 1.062 0.221) 18.278 13.064 ( 0.381 11.400 16.491) 20.051 13.591 ( 6.238 8.201 -9.755) 14.189 ======================= Grid point 307 (102/126) ======================= q-point: ( 0.21 0.54 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.753 ( 12.992 -12.992 8.792) 20.369 1.866 ( 7.260 -7.260 11.443) 15.374 2.324 ( 9.183 -9.183 -5.398) 14.064 2.398 ( 3.866 -3.866 -6.870) 8.780 2.968 ( 7.875 -7.875 11.278) 15.850 3.211 ( -1.716 1.716 -1.372) 2.788 4.162 ( -3.357 3.357 -3.179) 5.713 4.493 ( 7.255 -7.255 0.186) 10.262 4.925 ( 12.930 -12.930 -10.235) 20.956 4.960 ( -9.843 9.843 -1.161) 13.969 5.472 ( -3.104 3.104 1.507) 4.642 6.163 ( 13.619 -13.619 0.377) 19.264 6.293 ( 6.683 -6.683 2.027) 9.666 6.883 ( 9.223 -9.223 -0.362) 13.048 8.630 ( 9.921 -9.921 0.132) 14.032 8.908 ( -2.600 2.600 -0.443) 3.703 9.185 ( -1.675 1.675 -10.625) 10.886 9.548 ( 1.388 -1.388 2.339) 3.053 11.701 ( -10.716 10.716 0.095) 15.155 13.195 ( -5.564 5.564 17.994) 19.639 13.755 ( -0.658 0.658 -11.288) 11.326 ======================= Grid point 312 (103/126) ======================= q-point: ( 0.25 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.457 ( -1.884 0.000 0.000) 1.884 2.499 ( 1.546 -0.000 -0.000) 1.546 2.535 ( 4.469 -0.000 -0.000) 4.469 2.737 ( 7.060 -0.000 -0.000) 7.060 2.860 ( -11.694 0.000 0.000) 11.694 3.600 ( -4.519 0.000 0.000) 4.519 4.261 ( 0.149 -0.000 -0.000) 0.149 4.317 ( 1.782 -0.000 -0.000) 1.782 4.731 ( -1.123 0.000 0.000) 1.123 5.804 ( 0.344 -0.000 -0.000) 0.344 5.999 ( -0.332 0.000 0.000) 0.332 6.365 ( -0.550 0.000 0.000) 0.550 6.566 ( 9.270 -0.000 -0.000) 9.270 7.523 ( 0.204 -0.000 -0.000) 0.204 8.179 ( -9.425 0.000 0.000) 9.425 8.402 ( -1.666 0.000 0.000) 1.666 8.470 ( 8.934 -0.000 -0.000) 8.934 12.133 ( -0.007 0.000 0.000) 0.007 12.140 ( 17.059 -0.000 -0.000) 17.059 12.376 ( -12.245 0.000 0.000) 12.245 12.417 ( -7.399 0.000 0.000) 7.399 ======================= Grid point 314 (104/126) ======================= q-point: ( 0.25 0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.660 ( -0.000 0.000 15.782) 15.782 0.660 ( -0.000 0.000 15.782) 15.782 1.537 ( -0.000 0.000 38.687) 38.687 2.333 ( 0.000 -0.000 -5.476) 5.476 2.333 ( 0.000 -0.000 -5.476) 5.476 3.479 ( 0.000 -0.000 -6.192) 6.192 4.079 ( -0.000 0.000 0.515) 0.515 4.079 ( -0.000 0.000 0.515) 0.515 5.214 ( 0.000 -0.000 -17.871) 17.871 5.532 ( -0.000 0.000 1.395) 1.395 5.532 ( -0.000 0.000 1.395) 1.395 5.655 ( 0.000 -0.000 -0.965) 0.965 5.655 ( 0.000 -0.000 -0.965) 0.965 6.236 ( 0.000 -0.000 -0.148) 0.148 8.210 ( 0.000 -0.000 -0.154) 0.154 8.210 ( 0.000 -0.000 -0.154) 0.154 9.369 ( 0.000 -0.000 -2.355) 2.355 10.108 ( -0.000 0.000 13.378) 13.378 12.196 ( -0.000 0.000 0.010) 0.010 12.196 ( -0.000 0.000 0.010) 0.010 14.759 ( 0.000 -0.000 -5.046) 5.046 ======================= Grid point 315 (105/126) ======================= q-point: ( 0.25 0.50 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.824 ( 9.884 0.000 10.280) 14.260 1.881 ( 18.170 0.000 4.285) 18.668 2.363 ( 3.194 -0.000 -3.459) 4.708 2.370 ( 10.695 -0.000 -7.674) 13.163 3.041 ( 13.346 0.000 11.007) 17.299 3.269 ( 0.427 0.000 0.605) 0.741 4.185 ( -1.293 -0.000 -4.142) 4.339 4.187 ( 2.135 -0.000 0.011) 2.135 5.158 ( 4.395 0.000 4.387) 6.210 5.500 ( 11.785 -0.000 -12.913) 17.482 5.706 ( 2.365 -0.000 -0.375) 2.394 5.823 ( 5.069 -0.000 -0.639) 5.109 5.877 ( 9.384 -0.000 0.603) 9.403 7.230 ( 20.498 -0.000 1.153) 20.530 7.944 ( -8.005 0.000 -0.133) 8.006 8.920 ( -12.932 0.000 5.661) 14.117 9.216 ( -11.031 -0.000 -8.349) 13.834 9.961 ( 33.525 -0.000 -3.641) 33.722 12.165 ( -0.799 0.000 0.009) 0.799 13.011 ( -5.256 0.000 16.012) 16.852 13.537 ( -15.065 -0.000 -9.150) 17.626 ======================= Grid point 338 (106/126) ======================= q-point: (-0.75 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.654 ( -0.000 -0.000 -2.628) 2.628 2.654 ( -0.000 -0.000 2.628) 2.628 2.736 ( -0.000 -0.000 0.000) 0.000 2.896 ( -0.000 -0.000 0.000) 0.000 3.114 ( 0.000 0.000 -2.499) 2.499 3.114 ( 0.000 0.000 2.499) 2.499 3.968 ( -0.000 -0.000 0.000) 0.000 4.133 ( 0.000 0.000 -3.010) 3.010 4.133 ( 0.000 0.000 3.010) 3.010 5.625 ( 0.000 0.000 -2.003) 2.003 5.625 ( 0.000 0.000 2.003) 2.003 6.536 ( -0.000 -0.000 0.000) 0.000 7.657 ( -0.000 -0.000 -0.059) 0.059 7.657 ( 0.000 0.000 0.059) 0.059 8.184 ( -0.000 -0.000 0.000) 0.000 8.435 ( -0.000 -0.000 -0.000) 0.000 9.095 ( -0.000 -0.000 0.000) 0.000 11.206 ( -0.000 -0.000 -0.230) 0.230 11.206 ( -0.000 -0.000 0.230) 0.230 12.298 ( -0.000 -0.000 0.000) 0.000 13.132 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 343 (107/126) ======================= q-point: (-0.75 -0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.388 ( 3.008 -9.847 -0.000) 10.296 2.445 ( 2.461 -4.863 -0.000) 5.450 2.491 ( 3.110 -3.147 -0.000) 4.425 2.621 ( 1.912 -5.718 -0.000) 6.029 3.073 ( 0.126 7.477 0.000) 7.478 3.516 ( -7.120 -3.726 0.000) 8.036 4.256 ( -0.976 -3.754 -0.000) 3.879 4.405 ( 13.174 -1.286 -0.000) 13.237 4.717 ( -9.606 6.788 0.000) 11.762 5.683 ( -21.738 -2.411 0.000) 21.872 5.896 ( 9.353 0.923 -0.000) 9.399 6.111 ( -4.511 -11.388 -0.000) 12.249 6.697 ( 21.488 -13.648 -0.000) 25.456 7.791 ( 18.236 7.148 -0.000) 19.587 7.988 ( -3.600 -16.650 -0.000) 17.035 8.507 ( -0.423 8.828 0.000) 8.838 8.550 ( -4.184 13.399 0.000) 14.037 11.252 ( -18.117 -25.252 -0.000) 31.078 12.019 ( -9.391 -8.800 0.000) 12.870 12.596 ( -2.140 11.665 0.000) 11.860 13.037 ( 14.638 18.888 0.000) 23.896 ======================= Grid point 348 (108/126) ======================= q-point: (-0.75 -0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.298 ( 7.777 -9.407 -0.000) 12.206 2.388 ( 6.866 -9.618 -0.000) 11.817 2.485 ( 3.312 -4.310 -0.000) 5.435 2.573 ( 4.079 -5.351 -0.000) 6.729 3.173 ( -0.577 3.253 0.000) 3.304 3.265 ( -6.699 -4.343 0.000) 7.983 4.136 ( -1.565 -4.321 -0.000) 4.596 4.627 ( -11.921 7.031 0.000) 13.840 4.648 ( 12.389 -3.292 -0.000) 12.819 5.262 ( -11.892 0.288 0.000) 11.895 5.739 ( -4.996 -15.113 -0.000) 15.917 6.216 ( 13.552 5.583 -0.000) 14.657 6.804 ( 20.056 -16.758 -0.000) 26.136 7.530 ( -4.948 -17.714 -0.000) 18.392 8.435 ( 24.366 7.826 -0.000) 25.592 8.699 ( -7.293 12.275 0.000) 14.278 8.738 ( 2.479 12.049 0.000) 12.301 10.418 ( -10.063 -26.855 -0.000) 28.679 11.551 ( -18.722 -5.180 0.000) 19.426 12.773 ( -6.708 13.604 0.000) 15.168 13.594 ( 9.861 9.662 -0.000) 13.805 ======================= Grid point 353 (109/126) ======================= q-point: ( 0.25 0.75 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.295 ( 9.128 -9.128 -0.000) 12.909 2.353 ( 10.884 -10.884 -0.000) 15.392 2.463 ( 3.589 -3.589 -0.000) 5.076 2.561 ( 5.079 -5.079 -0.000) 7.183 3.143 ( -1.710 1.710 0.000) 2.419 3.198 ( -1.106 1.106 0.000) 1.564 4.067 ( 0.787 -0.787 -0.000) 1.114 4.568 ( -8.394 8.394 0.000) 11.871 4.708 ( 1.467 -1.467 -0.000) 2.074 5.329 ( 9.277 -9.277 -0.000) 13.120 5.359 ( -1.811 1.811 0.000) 2.561 6.497 ( 2.166 -2.166 -0.000) 3.063 6.838 ( 18.379 -18.379 -0.000) 25.991 7.218 ( 7.200 -7.200 -0.000) 10.183 8.750 ( -9.986 9.986 0.000) 14.123 8.767 ( -5.990 5.990 0.000) 8.471 9.065 ( 9.940 -9.940 -0.000) 14.058 9.911 ( 12.241 -12.241 -0.000) 17.311 11.254 ( -9.970 9.970 0.000) 14.100 12.848 ( -11.639 11.639 0.000) 16.461 13.799 ( 0.626 -0.626 -0.000) 0.886 ======================= Grid point 362 (110/126) ======================= q-point: ( 0.25 0.50 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.539 ( 6.851 -18.036 7.988) 20.882 1.732 ( 6.421 -7.883 14.039) 17.334 2.147 ( 6.722 -14.196 -6.151) 16.868 2.330 ( 2.662 -3.169 -5.418) 6.818 2.828 ( 5.190 -11.212 13.849) 18.559 3.248 ( -1.765 0.951 -4.525) 4.949 4.224 ( -0.079 2.742 0.106) 2.745 4.285 ( 8.142 0.149 -0.805) 8.183 4.794 ( 1.290 -19.384 -9.978) 21.840 5.221 ( -15.707 5.110 -1.798) 16.615 5.563 ( -5.610 -1.736 1.257) 6.006 5.908 ( 11.160 -9.630 0.541) 14.750 6.024 ( 17.956 0.389 -0.554) 17.969 6.801 ( 0.464 -18.910 0.210) 18.917 8.284 ( 17.300 5.081 -0.961) 18.056 8.976 ( -3.045 -13.599 -4.101) 14.527 9.228 ( -2.104 -2.857 -5.968) 6.943 9.621 ( -4.554 9.020 3.760) 10.781 11.973 ( -14.758 2.817 0.110) 15.025 13.099 ( 12.450 -9.174 11.773) 19.436 13.862 ( -7.771 18.856 -6.250) 21.330 ======================= Grid point 368 (111/126) ======================= q-point: ( 0.29 0.71 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.357 ( 11.281 -0.000 -0.000) 11.281 2.420 ( 5.519 -0.000 -0.000) 5.519 2.457 ( 2.513 -0.000 -0.000) 2.513 2.600 ( 6.355 -0.000 -0.000) 6.355 3.072 ( -8.063 0.000 0.000) 8.063 3.603 ( 3.932 -0.000 -0.000) 3.932 4.250 ( 0.880 -0.000 -0.000) 0.880 4.266 ( 3.666 -0.000 -0.000) 3.666 4.830 ( -8.615 0.000 0.000) 8.615 5.786 ( 1.401 -0.000 -0.000) 1.401 5.981 ( 2.108 -0.000 -0.000) 2.108 6.278 ( 18.521 -0.000 -0.000) 18.521 6.285 ( 7.661 -0.000 -0.000) 7.661 7.597 ( -6.798 0.000 0.000) 6.798 8.026 ( 16.545 -0.000 -0.000) 16.545 8.512 ( -8.713 0.000 0.000) 8.713 8.593 ( -13.091 0.000 0.000) 13.091 11.459 ( 37.309 -0.000 -0.000) 37.309 12.138 ( -0.404 0.000 0.000) 0.404 12.619 ( -12.520 0.000 0.000) 12.520 12.846 ( -21.258 0.000 0.000) 21.258 ======================= Grid point 372 (112/126) ======================= q-point: ( 0.29 0.46 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.478 ( 20.487 0.000 5.850) 21.306 1.644 ( 10.678 0.000 15.763) 19.039 2.079 ( 14.409 -0.000 -5.758) 15.517 2.300 ( 2.834 -0.000 -4.118) 4.999 2.773 ( 12.696 0.000 14.032) 18.923 3.269 ( -0.760 -0.000 -5.696) 5.746 4.142 ( 2.203 -0.000 0.164) 2.210 4.274 ( -6.008 0.000 0.637) 6.042 4.791 ( 19.785 -0.000 -9.841) 22.097 5.539 ( -6.362 -0.000 -1.707) 6.587 5.656 ( 2.720 0.000 0.251) 2.732 5.717 ( 5.857 -0.000 0.019) 5.857 5.719 ( 4.883 -0.000 -1.113) 5.008 6.803 ( 20.822 -0.000 0.214) 20.823 8.086 ( -5.766 0.000 -0.122) 5.767 9.009 ( 16.773 -0.000 -4.507) 17.368 9.251 ( 2.699 -0.000 -4.901) 5.595 9.673 ( -13.223 0.000 3.900) 13.786 12.180 ( -0.692 0.000 0.009) 0.692 12.903 ( 15.031 0.000 7.959) 17.008 13.957 ( -24.648 -0.000 -3.129) 24.845 ======================= Grid point 404 (113/126) ======================= q-point: (-0.71 -0.29 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.167 ( 4.647 -10.652 -0.000) 11.621 2.276 ( 3.892 -11.545 -0.000) 12.184 2.423 ( 2.383 -3.537 -0.000) 4.265 2.499 ( 2.837 -6.522 -0.000) 7.113 3.181 ( -0.249 2.932 0.000) 2.942 3.394 ( -5.499 -7.574 -0.000) 9.359 4.165 ( -1.092 -4.381 -0.000) 4.515 4.367 ( 12.355 -2.291 -0.000) 12.566 4.891 ( -12.822 9.212 0.000) 15.788 5.582 ( -17.325 -9.275 0.000) 19.651 5.825 ( -3.389 -14.495 -0.000) 14.886 5.925 ( 13.723 1.971 -0.000) 13.863 6.400 ( 19.066 -14.244 -0.000) 23.799 7.619 ( -3.248 -19.037 -0.000) 19.312 7.961 ( 18.131 8.843 -0.000) 20.173 8.738 ( -0.543 13.264 0.000) 13.275 8.813 ( -3.811 11.908 0.000) 12.503 10.604 ( -6.980 -35.100 -0.000) 35.787 11.935 ( -17.341 -1.169 0.000) 17.381 12.890 ( -4.279 17.121 0.000) 17.648 13.344 ( 13.085 9.994 -0.000) 16.465 ======================= Grid point 409 (114/126) ======================= q-point: (-0.71 -0.29 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.117 ( 7.852 -7.760 -0.000) 11.040 2.138 ( 9.456 -14.045 -0.000) 16.931 2.397 ( 2.866 -4.102 -0.000) 5.004 2.445 ( 6.046 -7.480 -0.000) 9.617 3.188 ( -2.490 -3.008 -0.000) 3.905 3.199 ( 0.891 -1.053 -0.000) 1.380 4.080 ( -1.818 -0.359 0.000) 1.854 4.582 ( 11.600 -3.132 -0.000) 12.015 4.775 ( -12.132 7.543 0.000) 14.286 5.165 ( 1.582 -13.243 -0.000) 13.337 5.484 ( -6.770 -5.361 0.000) 8.636 6.321 ( 14.162 3.835 -0.000) 14.672 6.468 ( 17.482 -15.733 -0.000) 23.520 7.169 ( -1.318 -17.113 -0.000) 17.164 8.596 ( 23.949 7.170 -0.000) 24.999 8.923 ( -6.871 9.548 0.000) 11.763 8.943 ( -3.713 5.874 0.000) 6.949 9.839 ( -2.193 -25.620 -0.000) 25.713 11.549 ( -17.841 4.095 0.000) 18.305 13.092 ( -11.640 17.335 0.000) 20.880 13.686 ( 10.095 -1.080 -0.000) 10.153 ======================= Grid point 423 (115/126) ======================= q-point: ( 0.29 0.46 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.207 ( 12.519 -12.519 8.743) 19.746 1.479 ( 17.006 -17.006 10.932) 26.418 1.970 ( 1.287 -1.287 3.868) 4.275 2.277 ( 2.028 -2.028 -5.279) 6.008 2.611 ( 9.523 -9.523 12.585) 18.433 3.284 ( -2.226 2.226 -7.185) 7.844 4.211 ( 5.621 -5.621 0.291) 7.955 4.238 ( 4.178 -4.178 3.307) 6.771 4.626 ( -4.222 4.222 -13.352) 14.627 5.364 ( -9.358 9.358 -0.600) 13.248 5.556 ( -1.136 1.136 0.980) 1.883 5.734 ( 7.285 -7.285 0.322) 10.308 5.943 ( 10.162 -10.162 -1.523) 14.451 6.491 ( 9.415 -9.415 -0.217) 13.316 8.313 ( 5.221 -5.221 -0.029) 7.384 8.562 ( 13.715 -13.715 -7.926) 20.953 9.279 ( -2.962 2.962 -0.531) 4.223 9.904 ( -13.612 13.612 5.450) 20.007 12.062 ( -6.368 6.368 0.042) 9.006 12.775 ( 19.501 -19.501 4.266) 27.906 14.258 ( -16.807 16.807 -2.149) 23.866 ======================= Grid point 424 (116/126) ======================= q-point: ( 0.33 0.67 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.118 ( 11.052 -0.000 -0.000) 11.052 2.235 ( 12.343 -0.000 -0.000) 12.343 2.397 ( 3.244 -0.000 -0.000) 3.244 2.468 ( 7.028 -0.000 -0.000) 7.028 3.184 ( -2.667 0.000 0.000) 2.667 3.460 ( 9.351 -0.000 -0.000) 9.351 4.176 ( 4.252 -0.000 -0.000) 4.252 4.225 ( 1.541 -0.000 -0.000) 1.541 5.057 ( -12.612 0.000 0.000) 12.612 5.749 ( 2.126 -0.000 -0.000) 2.126 5.822 ( 25.285 -0.000 -0.000) 25.285 5.918 ( 4.210 -0.000 -0.000) 4.210 6.090 ( 10.444 -0.000 -0.000) 10.444 7.653 ( 19.353 -0.000 -0.000) 19.353 7.766 ( -8.940 0.000 0.000) 8.940 8.745 ( -13.651 0.000 0.000) 13.651 8.853 ( -11.713 0.000 0.000) 11.713 10.678 ( 38.248 -0.000 -0.000) 38.248 12.149 ( -0.694 0.000 0.000) 0.694 12.936 ( -18.533 0.000 0.000) 18.533 13.173 ( -9.962 0.000 0.000) 9.962 ======================= Grid point 428 (117/126) ======================= q-point: ( 0.33 0.42 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.085 ( 16.282 0.000 8.138) 18.202 1.241 ( 25.533 0.000 9.998) 27.421 1.987 ( -4.959 0.000 8.984) 10.262 2.253 ( 1.690 -0.000 -4.546) 4.850 2.496 ( 14.510 0.000 10.834) 18.109 3.313 ( -3.025 -0.000 -7.553) 8.136 4.103 ( 1.439 0.000 0.299) 1.470 4.219 ( 10.765 0.000 2.194) 10.987 4.708 ( -11.435 -0.000 -12.142) 16.679 5.591 ( 2.892 0.000 1.557) 3.284 5.613 ( 1.837 0.000 0.701) 1.967 5.645 ( 0.513 -0.000 -2.753) 2.801 5.648 ( 1.527 -0.000 -1.260) 1.980 6.411 ( 15.975 -0.000 -0.297) 15.978 8.176 ( -2.984 0.000 -0.112) 2.986 8.482 ( 24.125 -0.000 -4.805) 24.599 9.310 ( -3.031 -0.000 -0.651) 3.100 10.063 ( -19.986 0.000 6.571) 21.038 12.192 ( -0.399 0.000 0.008) 0.400 12.484 ( 22.504 0.000 2.058) 22.598 14.447 ( -20.319 -0.000 -2.189) 20.436 ======================= Grid point 466 (118/126) ======================= q-point: (-0.67 -0.33 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.982 ( 5.466 -16.682 -0.000) 17.555 1.988 ( 4.516 -6.228 -0.000) 7.693 2.329 ( 4.715 -10.963 -0.000) 11.934 2.347 ( 1.865 -3.773 -0.000) 4.209 3.174 ( 1.216 -4.126 -0.000) 4.301 3.239 ( -2.276 -6.584 -0.000) 6.966 4.123 ( -1.853 1.399 0.000) 2.321 4.317 ( 11.549 -2.507 -0.000) 11.818 5.066 ( -15.804 7.618 0.000) 17.544 5.211 ( -3.835 -24.592 -0.000) 24.889 5.639 ( -8.604 -4.772 0.000) 9.839 5.975 ( 18.205 2.755 -0.000) 18.412 6.133 ( 15.051 -11.841 -0.000) 19.151 7.215 ( -2.238 -20.270 -0.000) 20.394 8.136 ( 17.830 7.907 -0.000) 19.504 9.015 ( -2.557 11.617 0.000) 11.895 9.029 ( -3.447 9.086 0.000) 9.717 9.903 ( -2.873 -30.531 -0.000) 30.666 11.936 ( -18.201 0.986 0.000) 18.228 13.297 ( -7.623 22.467 0.000) 23.725 13.420 ( 14.251 -2.913 -0.000) 14.545 ======================= Grid point 471 (119/126) ======================= q-point: ( 0.33 0.67 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 201 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.847 ( 13.525 -13.525 -0.000) 19.127 1.990 ( 4.590 -4.590 -0.000) 6.492 2.255 ( 11.061 -11.061 -0.000) 15.643 2.322 ( 3.082 -3.082 -0.000) 4.358 3.128 ( 5.351 -5.351 -0.000) 7.567 3.151 ( 0.537 -0.537 -0.000) 0.760 4.131 ( -4.847 4.847 0.000) 6.854 4.494 ( 7.233 -7.233 -0.000) 10.229 4.827 ( 14.087 -14.087 -0.000) 19.921 4.949 ( -9.957 9.957 0.000) 14.081 5.486 ( -3.012 3.012 0.000) 4.260 6.167 ( 13.632 -13.632 -0.000) 19.279 6.310 ( 7.167 -7.167 -0.000) 10.135 6.880 ( 9.189 -9.189 -0.000) 12.995 8.631 ( 9.952 -9.952 -0.000) 14.074 8.904 ( 3.530 -3.530 -0.000) 4.992 9.087 ( -6.356 6.356 0.000) 8.988 9.573 ( -0.207 0.207 0.000) 0.293 11.702 ( -10.708 10.708 0.000) 15.143 13.463 ( -18.070 18.070 0.000) 25.554 13.547 ( 12.225 -12.225 -0.000) 17.289 ======================= Grid point 481 (120/126) ======================= q-point: ( 0.38 0.62 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.925 ( 17.589 -0.000 -0.000) 17.589 1.940 ( 5.578 -0.000 -0.000) 5.578 2.277 ( 12.908 -0.000 -0.000) 12.908 2.327 ( 3.513 -0.000 -0.000) 3.513 3.160 ( 5.493 -0.000 -0.000) 5.493 3.266 ( 8.183 -0.000 -0.000) 8.183 4.143 ( -2.250 0.000 0.000) 2.250 4.188 ( 2.071 -0.000 -0.000) 2.071 5.259 ( 28.800 -0.000 -0.000) 28.800 5.313 ( -11.729 0.000 0.000) 11.729 5.703 ( 2.312 -0.000 -0.000) 2.312 5.821 ( 5.178 -0.000 -0.000) 5.178 5.883 ( 9.415 -0.000 -0.000) 9.415 7.240 ( 20.917 -0.000 -0.000) 20.917 7.943 ( -8.009 0.000 0.000) 8.009 9.041 ( -13.309 0.000 0.000) 13.309 9.064 ( -8.897 0.000 0.000) 8.897 9.935 ( 32.021 -0.000 -0.000) 32.021 12.165 ( -0.799 0.000 0.000) 0.799 13.232 ( 4.608 -0.000 -0.000) 4.608 13.379 ( -24.611 0.000 0.000) 24.611 ======================= Grid point 485 (121/126) ======================= q-point: ( 0.38 0.38 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.898 ( -0.000 0.000 9.870) 9.870 0.898 ( -0.000 0.000 9.870) 9.870 2.155 ( -0.000 0.000 27.927) 27.927 2.235 ( 0.000 -0.000 -4.695) 4.695 2.235 ( 0.000 -0.000 -4.695) 4.695 3.353 ( 0.000 -0.000 -7.305) 7.305 4.088 ( -0.000 0.000 0.353) 0.353 4.088 ( -0.000 0.000 0.353) 0.353 4.901 ( 0.000 -0.000 -14.756) 14.756 5.560 ( -0.000 0.000 1.623) 1.623 5.560 ( -0.000 0.000 1.623) 1.623 5.634 ( 0.000 -0.000 -1.317) 1.317 5.634 ( 0.000 -0.000 -1.317) 1.317 6.234 ( 0.000 -0.000 -0.105) 0.105 8.207 ( 0.000 -0.000 -0.109) 0.109 8.207 ( 0.000 -0.000 -0.109) 0.109 9.341 ( 0.000 -0.000 -0.886) 0.886 10.314 ( -0.000 0.000 8.576) 8.576 12.196 ( -0.000 0.000 0.007) 0.007 12.196 ( -0.000 0.000 0.007) 0.007 14.675 ( 0.000 -0.000 -3.765) 3.765 ======================= Grid point 530 (122/126) ======================= q-point: (-0.62 -0.38 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.619 ( 8.017 -17.967 -0.000) 19.674 1.926 ( 1.867 0.154 -0.000) 1.873 2.021 ( 10.461 -19.200 -0.000) 21.865 2.274 ( 1.569 -3.207 -0.000) 3.570 3.015 ( 4.797 -10.631 -0.000) 11.663 3.159 ( -0.943 -0.977 -0.000) 1.358 4.238 ( -4.561 9.394 0.000) 10.443 4.269 ( 11.251 -2.104 -0.000) 11.446 4.692 ( 1.356 -24.078 -0.000) 24.116 5.205 ( -15.383 6.389 0.000) 16.658 5.575 ( -5.550 -1.780 0.000) 5.828 5.913 ( 11.089 -9.701 -0.000) 14.733 6.017 ( 19.196 0.391 -0.000) 19.200 6.802 ( 0.359 -19.326 -0.000) 19.329 8.274 ( 16.992 5.332 -0.000) 17.809 8.933 ( -2.715 -22.289 -0.000) 22.453 9.183 ( -3.126 5.975 0.000) 6.743 9.656 ( -4.680 9.652 0.000) 10.727 11.974 ( -14.761 2.772 0.000) 15.019 13.223 ( 17.598 -15.900 -0.000) 23.717 13.787 ( -12.304 24.386 0.000) 27.314 ======================= Grid point 540 (123/126) ======================= q-point: ( 0.42 0.58 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.536 ( 19.647 -0.000 -0.000) 19.647 1.898 ( 24.152 -0.000 -0.000) 24.152 1.908 ( -2.470 0.000 0.000) 2.470 2.258 ( 3.073 -0.000 -0.000) 3.073 2.962 ( 13.149 -0.000 -0.000) 13.149 3.172 ( 0.682 -0.000 -0.000) 0.682 4.143 ( 2.131 -0.000 -0.000) 2.131 4.288 ( -11.540 0.000 0.000) 11.540 4.687 ( 25.778 -0.000 -0.000) 25.778 5.518 ( -7.883 0.000 0.000) 7.883 5.659 ( 1.925 -0.000 -0.000) 1.925 5.713 ( 5.164 -0.000 -0.000) 5.164 5.717 ( 6.636 -0.000 -0.000) 6.636 6.804 ( 21.229 -0.000 -0.000) 21.229 8.085 ( -5.772 0.000 0.000) 5.772 8.964 ( 24.445 -0.000 -0.000) 24.445 9.215 ( -5.840 0.000 0.000) 5.840 9.709 ( -13.994 0.000 0.000) 13.994 12.180 ( -0.692 0.000 0.000) 0.692 12.982 ( 19.278 -0.000 -0.000) 19.278 13.920 ( -27.189 0.000 0.000) 27.189 ======================= Grid point 594 (124/126) ======================= q-point: ( 0.42 0.58 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.293 ( 12.408 -12.408 -0.000) 17.548 1.591 ( 20.318 -20.318 -0.000) 28.734 1.976 ( -3.913 3.913 0.000) 5.533 2.223 ( 1.690 -1.690 -0.000) 2.390 2.786 ( 10.359 -10.359 -0.000) 14.650 3.182 ( -2.388 2.388 0.000) 3.377 4.213 ( 5.597 -5.597 -0.000) 7.915 4.309 ( 9.877 -9.877 -0.000) 13.968 4.456 ( -10.038 10.038 0.000) 14.196 5.358 ( -9.557 9.557 0.000) 13.516 5.565 ( -0.929 0.929 0.000) 1.314 5.737 ( 7.347 -7.347 -0.000) 10.390 5.927 ( 10.753 -10.753 -0.000) 15.207 6.488 ( 9.384 -9.384 -0.000) 13.271 8.313 ( 5.256 -5.256 -0.000) 7.433 8.494 ( 11.849 -11.849 -0.000) 16.757 9.274 ( -2.927 2.927 0.000) 4.140 9.955 ( -14.498 14.498 0.000) 20.503 12.063 ( -6.354 6.354 0.000) 8.986 12.817 ( 21.666 -21.666 -0.000) 30.640 14.234 ( -17.306 17.306 0.000) 24.475 ======================= Grid point 599 (125/126) ======================= q-point: ( 0.46 0.54 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.164 ( 15.167 -0.000 -0.000) 15.167 1.340 ( 27.447 -0.000 -0.000) 27.447 2.031 ( -8.904 0.000 0.000) 8.904 2.207 ( 1.820 -0.000 -0.000) 1.820 2.662 ( 15.041 -0.000 -0.000) 15.041 3.215 ( -3.703 0.000 0.000) 3.703 4.106 ( 1.391 -0.000 -0.000) 1.391 4.254 ( 15.391 -0.000 -0.000) 15.391 4.572 ( -14.340 0.000 0.000) 14.340 5.614 ( 3.327 -0.000 -0.000) 3.327 5.619 ( -1.729 0.000 0.000) 1.729 5.620 ( 3.597 -0.000 -0.000) 3.597 5.627 ( 1.084 -0.000 -0.000) 1.084 6.408 ( 15.874 -0.000 -0.000) 15.874 8.175 ( -2.988 0.000 0.000) 2.988 8.442 ( 21.376 -0.000 -0.000) 21.376 9.304 ( -2.863 0.000 0.000) 2.863 10.124 ( -21.422 0.000 0.000) 21.422 12.192 ( -0.399 0.000 0.000) 0.399 12.505 ( 24.324 -0.000 -0.000) 24.324 14.423 ( -19.660 0.000 0.000) 19.660 ======================= Grid point 659 (126/126) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.10e-04 1.10e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.992 ( -0.000 0.000 0.000) 0.000 0.992 ( -0.000 0.000 0.000) 0.000 2.188 ( -0.000 0.000 0.000) 0.000 2.188 ( -0.000 0.000 0.000) 0.000 2.441 ( -0.000 0.000 0.000) 0.000 3.265 ( -0.000 0.000 0.000) 0.000 4.091 ( -0.000 0.000 0.000) 0.000 4.091 ( -0.000 0.000 0.000) 0.000 4.754 ( -0.000 0.000 0.000) 0.000 5.580 ( 0.000 -0.000 -0.000) 0.000 5.580 ( 0.000 -0.000 -0.000) 0.000 5.616 ( -0.000 0.000 0.000) 0.000 5.616 ( -0.000 0.000 0.000) 0.000 6.233 ( -0.000 0.000 0.000) 0.000 8.206 ( -0.000 0.000 0.000) 0.000 8.206 ( -0.000 0.000 0.000) 0.000 9.333 ( -0.000 0.000 0.000) 0.000 10.395 ( -0.000 0.000 0.000) 0.000 12.196 ( -0.000 0.000 0.000) 0.000 12.196 ( -0.000 0.000 0.000) 0.000 14.638 ( -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 3/24192 10.0 1303.208 1303.208 1977.149 0.000 -0.000 -0.000 3/24192 20.0 296.972 296.972 211.472 0.000 -0.000 -0.000 3/24192 30.0 107.764 107.764 60.866 0.000 -0.000 -0.000 3/24192 40.0 53.607 53.607 29.360 0.000 -0.000 -0.000 3/24192 50.0 32.813 32.813 18.064 0.000 -0.000 -0.000 3/24192 60.0 22.885 22.885 12.695 0.000 -0.000 -0.000 3/24192 70.0 17.372 17.372 9.679 0.000 -0.000 -0.000 3/24192 80.0 13.965 13.965 7.787 0.000 -0.000 -0.000 3/24192 90.0 11.687 11.687 6.506 0.000 -0.000 -0.000 3/24192 100.0 10.072 10.072 5.587 0.000 -0.000 -0.000 3/24192 110.0 8.872 8.872 4.899 0.000 -0.000 -0.000 3/24192 120.0 7.947 7.947 4.366 0.000 -0.000 -0.000 3/24192 130.0 7.212 7.212 3.941 0.000 -0.000 -0.000 3/24192 140.0 6.613 6.613 3.595 0.000 -0.000 -0.000 3/24192 150.0 6.116 6.116 3.308 0.000 -0.000 -0.000 3/24192 160.0 5.694 5.694 3.065 0.000 -0.000 -0.000 3/24192 170.0 5.332 5.332 2.857 0.000 -0.000 -0.000 3/24192 180.0 5.017 5.017 2.678 0.000 -0.000 -0.000 3/24192 190.0 4.740 4.740 2.520 0.000 -0.000 -0.000 3/24192 200.0 4.494 4.494 2.381 0.000 -0.000 -0.000 3/24192 210.0 4.274 4.274 2.257 0.000 -0.000 -0.000 3/24192 220.0 4.076 4.076 2.146 0.000 -0.000 -0.000 3/24192 230.0 3.896 3.896 2.046 0.000 -0.000 -0.000 3/24192 240.0 3.732 3.732 1.955 0.000 -0.000 -0.000 3/24192 250.0 3.582 3.582 1.872 0.000 -0.000 -0.000 3/24192 260.0 3.444 3.444 1.796 0.000 -0.000 -0.000 3/24192 270.0 3.317 3.317 1.727 0.000 -0.000 -0.000 3/24192 280.0 3.199 3.199 1.662 0.000 -0.000 -0.000 3/24192 290.0 3.089 3.089 1.603 0.000 -0.000 -0.000 3/24192 300.0 2.987 2.987 1.547 0.000 -0.000 -0.000 3/24192 310.0 2.891 2.891 1.496 0.000 -0.000 -0.000 3/24192 320.0 2.802 2.802 1.448 0.000 -0.000 -0.000 3/24192 330.0 2.718 2.718 1.403 0.000 -0.000 -0.000 3/24192 340.0 2.638 2.638 1.360 0.000 -0.000 -0.000 3/24192 350.0 2.564 2.564 1.321 0.000 -0.000 -0.000 3/24192 360.0 2.493 2.493 1.283 0.000 -0.000 -0.000 3/24192 370.0 2.427 2.427 1.248 0.000 -0.000 -0.000 3/24192 380.0 2.364 2.364 1.214 0.000 -0.000 -0.000 3/24192 390.0 2.304 2.304 1.183 0.000 -0.000 -0.000 3/24192 400.0 2.247 2.247 1.153 0.000 -0.000 -0.000 3/24192 410.0 2.193 2.193 1.124 0.000 -0.000 -0.000 3/24192 420.0 2.141 2.141 1.097 0.000 -0.000 -0.000 3/24192 430.0 2.092 2.092 1.071 0.000 -0.000 -0.000 3/24192 440.0 2.045 2.045 1.047 0.000 -0.000 -0.000 3/24192 450.0 2.000 2.000 1.023 0.000 -0.000 -0.000 3/24192 460.0 1.957 1.957 1.001 0.000 -0.000 -0.000 3/24192 470.0 1.916 1.916 0.979 0.000 -0.000 -0.000 3/24192 480.0 1.876 1.876 0.959 0.000 -0.000 -0.000 3/24192 490.0 1.838 1.838 0.939 0.000 -0.000 -0.000 3/24192 500.0 1.802 1.802 0.920 0.000 -0.000 -0.000 3/24192 510.0 1.767 1.767 0.902 0.000 -0.000 -0.000 3/24192 520.0 1.733 1.733 0.885 0.000 -0.000 -0.000 3/24192 530.0 1.701 1.701 0.868 0.000 -0.000 -0.000 3/24192 540.0 1.670 1.670 0.852 0.000 -0.000 -0.000 3/24192 550.0 1.640 1.640 0.836 0.000 -0.000 -0.000 3/24192 560.0 1.611 1.611 0.821 0.000 -0.000 -0.000 3/24192 570.0 1.583 1.583 0.807 0.000 -0.000 -0.000 3/24192 580.0 1.556 1.556 0.793 0.000 -0.000 -0.000 3/24192 590.0 1.530 1.530 0.779 0.000 -0.000 -0.000 3/24192 600.0 1.504 1.504 0.766 0.000 -0.000 -0.000 3/24192 610.0 1.480 1.480 0.754 0.000 -0.000 -0.000 3/24192 620.0 1.456 1.456 0.741 0.000 -0.000 -0.000 3/24192 630.0 1.433 1.433 0.730 0.000 -0.000 -0.000 3/24192 640.0 1.411 1.411 0.718 0.000 -0.000 -0.000 3/24192 650.0 1.390 1.390 0.707 0.000 -0.000 -0.000 3/24192 660.0 1.369 1.369 0.696 0.000 -0.000 -0.000 3/24192 670.0 1.349 1.349 0.686 0.000 -0.000 -0.000 3/24192 680.0 1.329 1.329 0.676 0.000 -0.000 -0.000 3/24192 690.0 1.310 1.310 0.666 0.000 -0.000 -0.000 3/24192 700.0 1.291 1.291 0.657 0.000 -0.000 -0.000 3/24192 710.0 1.273 1.273 0.647 0.000 -0.000 -0.000 3/24192 720.0 1.256 1.256 0.638 0.000 -0.000 -0.000 3/24192 730.0 1.239 1.239 0.630 0.000 -0.000 -0.000 3/24192 740.0 1.222 1.222 0.621 0.000 -0.000 -0.000 3/24192 750.0 1.206 1.206 0.613 0.000 -0.000 -0.000 3/24192 760.0 1.190 1.190 0.605 0.000 -0.000 -0.000 3/24192 770.0 1.175 1.175 0.597 0.000 -0.000 -0.000 3/24192 780.0 1.160 1.160 0.589 0.000 -0.000 -0.000 3/24192 790.0 1.145 1.145 0.582 0.000 -0.000 -0.000 3/24192 800.0 1.131 1.131 0.575 0.000 -0.000 -0.000 3/24192 810.0 1.117 1.117 0.567 0.000 -0.000 -0.000 3/24192 820.0 1.104 1.104 0.561 0.000 -0.000 -0.000 3/24192 830.0 1.090 1.090 0.554 0.000 -0.000 -0.000 3/24192 840.0 1.077 1.077 0.547 0.000 -0.000 -0.000 3/24192 850.0 1.065 1.065 0.541 0.000 -0.000 -0.000 3/24192 860.0 1.053 1.053 0.534 0.000 -0.000 -0.000 3/24192 870.0 1.041 1.041 0.528 0.000 -0.000 -0.000 3/24192 880.0 1.029 1.029 0.522 0.000 -0.000 -0.000 3/24192 890.0 1.017 1.017 0.516 0.000 -0.000 -0.000 3/24192 900.0 1.006 1.006 0.511 0.000 -0.000 -0.000 3/24192 910.0 0.995 0.995 0.505 0.000 -0.000 -0.000 3/24192 920.0 0.984 0.984 0.500 0.000 -0.000 -0.000 3/24192 930.0 0.974 0.974 0.494 0.000 -0.000 -0.000 3/24192 940.0 0.964 0.964 0.489 0.000 -0.000 -0.000 3/24192 950.0 0.953 0.953 0.484 0.000 -0.000 -0.000 3/24192 960.0 0.944 0.944 0.479 0.000 -0.000 -0.000 3/24192 970.0 0.934 0.934 0.474 0.000 -0.000 -0.000 3/24192 980.0 0.924 0.924 0.469 0.000 -0.000 -0.000 3/24192 990.0 0.915 0.915 0.464 0.000 -0.000 -0.000 3/24192 1000.0 0.906 0.906 0.460 0.000 -0.000 -0.000 3/24192 Thermal conductivity related properties were written into "kappa-m41224.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:03:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|