----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 08:21:03]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) Number of symmetry operations in supercell: 256 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.934631600000000 2.934631600000000 3.614271600000000 b 2.934631600000000 -2.934631600000000 3.614271600000000 c 2.934631600000000 2.934631600000000 -3.614271600000000 Atomic positions (fractional): *1 H 0.00000000000000 0.50000000000000 0.50000000000000 1.008 2 H 0.50000000000000 0.00000000000000 0.50000000000000 1.008 *3 F 0.13830240238843 0.36169759761157 0.50000000000000 18.998 4 F 0.36169759761157 0.86169759761157 0.22339519522313 18.998 5 F 0.86169759761157 0.63830240238843 0.50000000000000 18.998 6 F 0.63830240238844 0.13830240238843 0.77660480477687 18.998 *7 Rb 0.75000000000000 0.75000000000000 0.00000000000000 85.468 8 Rb 0.25000000000000 0.25000000000000 0.00000000000000 85.468 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.869263200000001 0.000000000000000 0.000000000000000 b 0.000000000000000 5.869263200000001 0.000000000000000 c 0.000000000000000 0.000000000000000 7.228543200000000 Atomic positions (fractional): *1 H 0.50000000000000 0.00000000000000 0.00000000000000 1.008 > 1 2 H 0.00000000000000 0.50000000000000 0.00000000000000 1.008 > 2 3 H 0.00000000000000 0.50000000000000 0.50000000000000 1.008 > 1 4 H 0.50000000000000 0.00000000000000 0.50000000000000 1.008 > 2 *5 F 0.36169759761157 0.13830240238843 0.00000000000000 18.998 > 3 6 F 0.36169759761157 0.86169759761156 0.50000000000000 18.998 > 4 7 F 0.13830240238843 0.36169759761157 0.50000000000000 18.998 > 5 8 F 0.13830240238843 0.63830240238844 0.00000000000000 18.998 > 6 9 F 0.86169759761156 0.63830240238844 0.50000000000000 18.998 > 3 10 F 0.86169759761156 0.36169759761157 0.00000000000000 18.998 > 4 11 F 0.63830240238844 0.86169759761156 0.00000000000000 18.998 > 5 12 F 0.63830240238844 0.13830240238843 0.50000000000000 18.998 > 6 *13 Rb 0.00000000000000 0.00000000000000 0.75000000000000 85.468 > 7 14 Rb 0.00000000000000 0.00000000000000 0.25000000000000 85.468 > 8 15 Rb 0.50000000000000 0.50000000000000 0.25000000000000 85.468 > 7 16 Rb 0.50000000000000 0.50000000000000 0.75000000000000 85.468 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.738526400000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.738526400000001 0.000000000000000 c 0.000000000000000 0.000000000000000 14.457086400000000 Atomic positions (fractional): *1 H 0.25000000000000 0.00000000000000 0.00000000000000 1.008 > 1 2 H 0.75000000000000 0.00000000000000 0.00000000000000 1.008 > 1 3 H 0.25000000000000 0.50000000000000 0.00000000000000 1.008 > 1 4 H 0.75000000000000 0.50000000000000 0.00000000000000 1.008 > 1 5 H 0.25000000000000 0.00000000000000 0.50000000000000 1.008 > 1 6 H 0.75000000000000 0.00000000000000 0.50000000000000 1.008 > 1 7 H 0.25000000000000 0.50000000000000 0.50000000000000 1.008 > 1 8 H 0.75000000000000 0.50000000000000 0.50000000000000 1.008 > 1 9 H 0.00000000000000 0.25000000000000 0.00000000000000 1.008 > 2 10 H 0.50000000000000 0.25000000000000 0.00000000000000 1.008 > 2 11 H 0.00000000000000 0.75000000000000 0.00000000000000 1.008 > 2 12 H 0.50000000000000 0.75000000000000 0.00000000000000 1.008 > 2 13 H 0.00000000000000 0.25000000000000 0.50000000000000 1.008 > 2 14 H 0.50000000000000 0.25000000000000 0.50000000000000 1.008 > 2 15 H 0.00000000000000 0.75000000000000 0.50000000000000 1.008 > 2 16 H 0.50000000000000 0.75000000000000 0.50000000000000 1.008 > 2 17 H 0.00000000000000 0.25000000000000 0.25000000000000 1.008 > 1 18 H 0.50000000000000 0.25000000000000 0.25000000000000 1.008 > 1 19 H 0.00000000000000 0.75000000000000 0.25000000000000 1.008 > 1 20 H 0.50000000000000 0.75000000000000 0.25000000000000 1.008 > 1 21 H 0.00000000000000 0.25000000000000 0.75000000000000 1.008 > 1 22 H 0.50000000000000 0.25000000000000 0.75000000000000 1.008 > 1 23 H 0.00000000000000 0.75000000000000 0.75000000000000 1.008 > 1 24 H 0.50000000000000 0.75000000000000 0.75000000000000 1.008 > 1 25 H 0.25000000000000 0.00000000000000 0.25000000000000 1.008 > 2 26 H 0.75000000000000 0.00000000000000 0.25000000000000 1.008 > 2 27 H 0.25000000000000 0.50000000000000 0.25000000000000 1.008 > 2 28 H 0.75000000000000 0.50000000000000 0.25000000000000 1.008 > 2 29 H 0.25000000000000 0.00000000000000 0.75000000000000 1.008 > 2 30 H 0.75000000000000 0.00000000000000 0.75000000000000 1.008 > 2 31 H 0.25000000000000 0.50000000000000 0.75000000000000 1.008 > 2 32 H 0.75000000000000 0.50000000000000 0.75000000000000 1.008 > 2 *33 F 0.18084879880578 0.06915120119422 0.00000000000000 18.998 > 3 34 F 0.68084879880578 0.06915120119422 0.00000000000000 18.998 > 3 35 F 0.18084879880578 0.56915120119422 0.00000000000000 18.998 > 3 36 F 0.68084879880578 0.56915120119422 0.00000000000000 18.998 > 3 37 F 0.18084879880578 0.06915120119422 0.50000000000000 18.998 > 3 38 F 0.68084879880578 0.06915120119422 0.50000000000000 18.998 > 3 39 F 0.18084879880578 0.56915120119422 0.50000000000000 18.998 > 3 40 F 0.68084879880578 0.56915120119422 0.50000000000000 18.998 > 3 41 F 0.18084879880578 0.43084879880578 0.25000000000000 18.998 > 4 42 F 0.68084879880578 0.43084879880578 0.25000000000000 18.998 > 4 43 F 0.18084879880578 0.93084879880578 0.25000000000000 18.998 > 4 44 F 0.68084879880578 0.93084879880578 0.25000000000000 18.998 > 4 45 F 0.18084879880578 0.43084879880578 0.75000000000000 18.998 > 4 46 F 0.68084879880578 0.43084879880578 0.75000000000000 18.998 > 4 47 F 0.18084879880578 0.93084879880578 0.75000000000000 18.998 > 4 48 F 0.68084879880578 0.93084879880578 0.75000000000000 18.998 > 4 49 F 0.06915120119422 0.18084879880578 0.25000000000000 18.998 > 5 50 F 0.56915120119422 0.18084879880578 0.25000000000000 18.998 > 5 51 F 0.06915120119422 0.68084879880578 0.25000000000000 18.998 > 5 52 F 0.56915120119422 0.68084879880578 0.25000000000000 18.998 > 5 53 F 0.06915120119422 0.18084879880578 0.75000000000000 18.998 > 5 54 F 0.56915120119422 0.18084879880578 0.75000000000000 18.998 > 5 55 F 0.06915120119422 0.68084879880578 0.75000000000000 18.998 > 5 56 F 0.56915120119422 0.68084879880578 0.75000000000000 18.998 > 5 57 F 0.06915120119422 0.31915120119422 0.00000000000000 18.998 > 6 58 F 0.56915120119422 0.31915120119422 0.00000000000000 18.998 > 6 59 F 0.06915120119422 0.81915120119422 0.00000000000000 18.998 > 6 60 F 0.56915120119422 0.81915120119422 0.00000000000000 18.998 > 6 61 F 0.06915120119422 0.31915120119422 0.50000000000000 18.998 > 6 62 F 0.56915120119422 0.31915120119422 0.50000000000000 18.998 > 6 63 F 0.06915120119422 0.81915120119422 0.50000000000000 18.998 > 6 64 F 0.56915120119422 0.81915120119422 0.50000000000000 18.998 > 6 65 F 0.43084879880578 0.31915120119422 0.25000000000000 18.998 > 3 66 F 0.93084879880578 0.31915120119422 0.25000000000000 18.998 > 3 67 F 0.43084879880578 0.81915120119422 0.25000000000000 18.998 > 3 68 F 0.93084879880578 0.81915120119422 0.25000000000000 18.998 > 3 69 F 0.43084879880578 0.31915120119422 0.75000000000000 18.998 > 3 70 F 0.93084879880578 0.31915120119422 0.75000000000000 18.998 > 3 71 F 0.43084879880578 0.81915120119422 0.75000000000000 18.998 > 3 72 F 0.93084879880578 0.81915120119422 0.75000000000000 18.998 > 3 73 F 0.43084879880578 0.18084879880578 0.00000000000000 18.998 > 4 74 F 0.93084879880578 0.18084879880578 0.00000000000000 18.998 > 4 75 F 0.43084879880578 0.68084879880578 0.00000000000000 18.998 > 4 76 F 0.93084879880578 0.68084879880578 0.00000000000000 18.998 > 4 77 F 0.43084879880578 0.18084879880578 0.50000000000000 18.998 > 4 78 F 0.93084879880578 0.18084879880578 0.50000000000000 18.998 > 4 79 F 0.43084879880578 0.68084879880578 0.50000000000000 18.998 > 4 80 F 0.93084879880578 0.68084879880578 0.50000000000000 18.998 > 4 81 F 0.31915120119422 0.43084879880578 0.00000000000000 18.998 > 5 82 F 0.81915120119422 0.43084879880578 0.00000000000000 18.998 > 5 83 F 0.31915120119422 0.93084879880578 0.00000000000000 18.998 > 5 84 F 0.81915120119422 0.93084879880578 0.00000000000000 18.998 > 5 85 F 0.31915120119422 0.43084879880578 0.50000000000000 18.998 > 5 86 F 0.81915120119422 0.43084879880578 0.50000000000000 18.998 > 5 87 F 0.31915120119422 0.93084879880578 0.50000000000000 18.998 > 5 88 F 0.81915120119422 0.93084879880578 0.50000000000000 18.998 > 5 89 F 0.31915120119422 0.06915120119422 0.25000000000000 18.998 > 6 90 F 0.81915120119422 0.06915120119422 0.25000000000000 18.998 > 6 91 F 0.31915120119422 0.56915120119422 0.25000000000000 18.998 > 6 92 F 0.81915120119422 0.56915120119422 0.25000000000000 18.998 > 6 93 F 0.31915120119422 0.06915120119422 0.75000000000000 18.998 > 6 94 F 0.81915120119422 0.06915120119422 0.75000000000000 18.998 > 6 95 F 0.31915120119422 0.56915120119422 0.75000000000000 18.998 > 6 96 F 0.81915120119422 0.56915120119422 0.75000000000000 18.998 > 6 *97 Rb 0.00000000000000 0.00000000000000 0.37500000000000 85.468 > 7 98 Rb 0.50000000000000 0.00000000000000 0.37500000000000 85.468 > 7 99 Rb 0.00000000000000 0.50000000000000 0.37500000000000 85.468 > 7 100 Rb 0.50000000000000 0.50000000000000 0.37500000000000 85.468 > 7 101 Rb 0.00000000000000 0.00000000000000 0.87500000000000 85.468 > 7 102 Rb 0.50000000000000 0.00000000000000 0.87500000000000 85.468 > 7 103 Rb 0.00000000000000 0.50000000000000 0.87500000000000 85.468 > 7 104 Rb 0.50000000000000 0.50000000000000 0.87500000000000 85.468 > 7 105 Rb 0.00000000000000 0.00000000000000 0.12500000000000 85.468 > 8 106 Rb 0.50000000000000 0.00000000000000 0.12500000000000 85.468 > 8 107 Rb 0.00000000000000 0.50000000000000 0.12500000000000 85.468 > 8 108 Rb 0.50000000000000 0.50000000000000 0.12500000000000 85.468 > 8 109 Rb 0.00000000000000 0.00000000000000 0.62500000000000 85.468 > 8 110 Rb 0.50000000000000 0.00000000000000 0.62500000000000 85.468 > 8 111 Rb 0.00000000000000 0.50000000000000 0.62500000000000 85.468 > 8 112 Rb 0.50000000000000 0.50000000000000 0.62500000000000 85.468 > 8 113 Rb 0.25000000000000 0.25000000000000 0.12500000000000 85.468 > 7 114 Rb 0.75000000000000 0.25000000000000 0.12500000000000 85.468 > 7 115 Rb 0.25000000000000 0.75000000000000 0.12500000000000 85.468 > 7 116 Rb 0.75000000000000 0.75000000000000 0.12500000000000 85.468 > 7 117 Rb 0.25000000000000 0.25000000000000 0.62500000000000 85.468 > 7 118 Rb 0.75000000000000 0.25000000000000 0.62500000000000 85.468 > 7 119 Rb 0.25000000000000 0.75000000000000 0.62500000000000 85.468 > 7 120 Rb 0.75000000000000 0.75000000000000 0.62500000000000 85.468 > 7 121 Rb 0.25000000000000 0.25000000000000 0.37500000000000 85.468 > 8 122 Rb 0.75000000000000 0.25000000000000 0.37500000000000 85.468 > 8 123 Rb 0.25000000000000 0.75000000000000 0.37500000000000 85.468 > 8 124 Rb 0.75000000000000 0.75000000000000 0.37500000000000 85.468 > 8 125 Rb 0.25000000000000 0.25000000000000 0.87500000000000 85.468 > 8 126 Rb 0.75000000000000 0.25000000000000 0.87500000000000 85.468 > 8 127 Rb 0.25000000000000 0.75000000000000 0.87500000000000 85.468 > 8 128 Rb 0.75000000000000 0.75000000000000 0.87500000000000 85.468 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.0078185 0.0000000 0.0000000 0.0000000 2.0078185 0.0000000 0.0000000 0.0000000 1.9723401 -------------------------- Born effective charges -------------------------- 1 H 1.1954286 -0.8339057 0.0000000 -0.8339057 1.1954286 0.0000000 0.0000000 0.0000000 0.3083618 2 H 1.1954286 0.8339057 0.0000000 0.8339057 1.1954286 0.0000000 0.0000000 0.0000000 0.3083618 3 F -1.1896183 0.3152677 0.0000000 0.3152677 -1.1896183 0.0000000 0.0000000 0.0000000 -0.7945834 4 F -1.1896183 -0.3152677 0.0000000 -0.3152677 -1.1896183 0.0000000 0.0000000 0.0000000 -0.7945834 5 F -1.1896183 0.3152677 0.0000000 0.3152677 -1.1896183 0.0000000 0.0000000 0.0000000 -0.7945834 6 F -1.1896183 -0.3152677 0.0000000 -0.3152677 -1.1896183 0.0000000 0.0000000 0.0000000 -0.7945834 7 Rb 1.1838080 0.0000000 0.0000000 0.0000000 1.1838080 0.0000000 0.0000000 0.0000000 1.2808050 8 Rb 1.1838080 0.0000000 0.0000000 0.0000000 1.1838080 0.0000000 0.0000000 0.0000000 1.2808050 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 384/384 Permutation basis: 5712/5712 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 377 Number of blocks in projector: 377 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 117 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 94 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 86 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 80 Use standard eigh solver. Tree of FC basis block matrices: - (377, 369), data: False |-- (80, 77), data: True |-- (86, 86), data: True |-- (94, 92), data: True |-- (117, 114), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 80 / 80 - Time: 0.287 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.294 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yx) 0.00000000 (yx) Permutation basis: 384/384 Permutation basis: 5712/5712 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 377 Number of blocks in projector: 377 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 117 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 94 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 86 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 80 Use standard eigh solver. Tree of FC basis block matrices: - (377, 369), data: False |-- (80, 77), data: True |-- (86, 86), data: True |-- (94, 92), data: True |-- (117, 114), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 08:21:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:21:09]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.934631600000000 2.934631600000000 3.614271600000000 b 2.934631600000000 -2.934631600000000 3.614271600000000 c 2.934631600000000 2.934631600000000 -3.614271600000000 Atomic positions (fractional): 1 H 0.00000000000000 0.50000000000000 0.50000000000000 1.008 2 H 0.50000000000000 0.00000000000000 0.50000000000000 1.008 3 F 0.13830240238843 0.36169759761157 0.50000000000000 18.998 4 F 0.36169759761157 0.86169759761157 0.22339519522313 18.998 5 F 0.86169759761157 0.63830240238843 0.50000000000000 18.998 6 F 0.63830240238844 0.13830240238843 0.77660480477687 18.998 7 Rb 0.75000000000000 0.75000000000000 0.00000000000000 85.468 8 Rb 0.25000000000000 0.25000000000000 0.00000000000000 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.738526400000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.738526400000001 0.000000000000000 c 0.000000000000000 0.000000000000000 14.457086400000000 Atomic positions (fractional): 1 H 0.25000000000000 0.00000000000000 0.00000000000000 1.008 > 1 2 H 0.75000000000000 0.00000000000000 0.00000000000000 1.008 > 1 3 H 0.25000000000000 0.50000000000000 0.00000000000000 1.008 > 1 4 H 0.75000000000000 0.50000000000000 0.00000000000000 1.008 > 1 5 H 0.25000000000000 0.00000000000000 0.50000000000000 1.008 > 1 6 H 0.75000000000000 0.00000000000000 0.50000000000000 1.008 > 1 7 H 0.25000000000000 0.50000000000000 0.50000000000000 1.008 > 1 8 H 0.75000000000000 0.50000000000000 0.50000000000000 1.008 > 1 9 H 0.00000000000000 0.25000000000000 0.00000000000000 1.008 > 9 10 H 0.50000000000000 0.25000000000000 0.00000000000000 1.008 > 9 11 H 0.00000000000000 0.75000000000000 0.00000000000000 1.008 > 9 12 H 0.50000000000000 0.75000000000000 0.00000000000000 1.008 > 9 13 H 0.00000000000000 0.25000000000000 0.50000000000000 1.008 > 9 14 H 0.50000000000000 0.25000000000000 0.50000000000000 1.008 > 9 15 H 0.00000000000000 0.75000000000000 0.50000000000000 1.008 > 9 16 H 0.50000000000000 0.75000000000000 0.50000000000000 1.008 > 9 17 H 0.00000000000000 0.25000000000000 0.25000000000000 1.008 > 1 18 H 0.50000000000000 0.25000000000000 0.25000000000000 1.008 > 1 19 H 0.00000000000000 0.75000000000000 0.25000000000000 1.008 > 1 20 H 0.50000000000000 0.75000000000000 0.25000000000000 1.008 > 1 21 H 0.00000000000000 0.25000000000000 0.75000000000000 1.008 > 1 22 H 0.50000000000000 0.25000000000000 0.75000000000000 1.008 > 1 23 H 0.00000000000000 0.75000000000000 0.75000000000000 1.008 > 1 24 H 0.50000000000000 0.75000000000000 0.75000000000000 1.008 > 1 25 H 0.25000000000000 0.00000000000000 0.25000000000000 1.008 > 9 26 H 0.75000000000000 0.00000000000000 0.25000000000000 1.008 > 9 27 H 0.25000000000000 0.50000000000000 0.25000000000000 1.008 > 9 28 H 0.75000000000000 0.50000000000000 0.25000000000000 1.008 > 9 29 H 0.25000000000000 0.00000000000000 0.75000000000000 1.008 > 9 30 H 0.75000000000000 0.00000000000000 0.75000000000000 1.008 > 9 31 H 0.25000000000000 0.50000000000000 0.75000000000000 1.008 > 9 32 H 0.75000000000000 0.50000000000000 0.75000000000000 1.008 > 9 33 F 0.18084879880578 0.06915120119422 0.00000000000000 18.998 > 33 34 F 0.68084879880578 0.06915120119422 0.00000000000000 18.998 > 33 35 F 0.18084879880578 0.56915120119422 0.00000000000000 18.998 > 33 36 F 0.68084879880578 0.56915120119422 0.00000000000000 18.998 > 33 37 F 0.18084879880578 0.06915120119422 0.50000000000000 18.998 > 33 38 F 0.68084879880578 0.06915120119422 0.50000000000000 18.998 > 33 39 F 0.18084879880578 0.56915120119422 0.50000000000000 18.998 > 33 40 F 0.68084879880578 0.56915120119422 0.50000000000000 18.998 > 33 41 F 0.18084879880578 0.43084879880578 0.25000000000000 18.998 > 41 42 F 0.68084879880578 0.43084879880578 0.25000000000000 18.998 > 41 43 F 0.18084879880578 0.93084879880578 0.25000000000000 18.998 > 41 44 F 0.68084879880578 0.93084879880578 0.25000000000000 18.998 > 41 45 F 0.18084879880578 0.43084879880578 0.75000000000000 18.998 > 41 46 F 0.68084879880578 0.43084879880578 0.75000000000000 18.998 > 41 47 F 0.18084879880578 0.93084879880578 0.75000000000000 18.998 > 41 48 F 0.68084879880578 0.93084879880578 0.75000000000000 18.998 > 41 49 F 0.06915120119422 0.18084879880578 0.25000000000000 18.998 > 49 50 F 0.56915120119422 0.18084879880578 0.25000000000000 18.998 > 49 51 F 0.06915120119422 0.68084879880578 0.25000000000000 18.998 > 49 52 F 0.56915120119422 0.68084879880578 0.25000000000000 18.998 > 49 53 F 0.06915120119422 0.18084879880578 0.75000000000000 18.998 > 49 54 F 0.56915120119422 0.18084879880578 0.75000000000000 18.998 > 49 55 F 0.06915120119422 0.68084879880578 0.75000000000000 18.998 > 49 56 F 0.56915120119422 0.68084879880578 0.75000000000000 18.998 > 49 57 F 0.06915120119422 0.31915120119422 0.00000000000000 18.998 > 57 58 F 0.56915120119422 0.31915120119422 0.00000000000000 18.998 > 57 59 F 0.06915120119422 0.81915120119422 0.00000000000000 18.998 > 57 60 F 0.56915120119422 0.81915120119422 0.00000000000000 18.998 > 57 61 F 0.06915120119422 0.31915120119422 0.50000000000000 18.998 > 57 62 F 0.56915120119422 0.31915120119422 0.50000000000000 18.998 > 57 63 F 0.06915120119422 0.81915120119422 0.50000000000000 18.998 > 57 64 F 0.56915120119422 0.81915120119422 0.50000000000000 18.998 > 57 65 F 0.43084879880578 0.31915120119422 0.25000000000000 18.998 > 33 66 F 0.93084879880578 0.31915120119422 0.25000000000000 18.998 > 33 67 F 0.43084879880578 0.81915120119422 0.25000000000000 18.998 > 33 68 F 0.93084879880578 0.81915120119422 0.25000000000000 18.998 > 33 69 F 0.43084879880578 0.31915120119422 0.75000000000000 18.998 > 33 70 F 0.93084879880578 0.31915120119422 0.75000000000000 18.998 > 33 71 F 0.43084879880578 0.81915120119422 0.75000000000000 18.998 > 33 72 F 0.93084879880578 0.81915120119422 0.75000000000000 18.998 > 33 73 F 0.43084879880578 0.18084879880578 0.00000000000000 18.998 > 41 74 F 0.93084879880578 0.18084879880578 0.00000000000000 18.998 > 41 75 F 0.43084879880578 0.68084879880578 0.00000000000000 18.998 > 41 76 F 0.93084879880578 0.68084879880578 0.00000000000000 18.998 > 41 77 F 0.43084879880578 0.18084879880578 0.50000000000000 18.998 > 41 78 F 0.93084879880578 0.18084879880578 0.50000000000000 18.998 > 41 79 F 0.43084879880578 0.68084879880578 0.50000000000000 18.998 > 41 80 F 0.93084879880578 0.68084879880578 0.50000000000000 18.998 > 41 81 F 0.31915120119422 0.43084879880578 0.00000000000000 18.998 > 49 82 F 0.81915120119422 0.43084879880578 0.00000000000000 18.998 > 49 83 F 0.31915120119422 0.93084879880578 0.00000000000000 18.998 > 49 84 F 0.81915120119422 0.93084879880578 0.00000000000000 18.998 > 49 85 F 0.31915120119422 0.43084879880578 0.50000000000000 18.998 > 49 86 F 0.81915120119422 0.43084879880578 0.50000000000000 18.998 > 49 87 F 0.31915120119422 0.93084879880578 0.50000000000000 18.998 > 49 88 F 0.81915120119422 0.93084879880578 0.50000000000000 18.998 > 49 89 F 0.31915120119422 0.06915120119422 0.25000000000000 18.998 > 57 90 F 0.81915120119422 0.06915120119422 0.25000000000000 18.998 > 57 91 F 0.31915120119422 0.56915120119422 0.25000000000000 18.998 > 57 92 F 0.81915120119422 0.56915120119422 0.25000000000000 18.998 > 57 93 F 0.31915120119422 0.06915120119422 0.75000000000000 18.998 > 57 94 F 0.81915120119422 0.06915120119422 0.75000000000000 18.998 > 57 95 F 0.31915120119422 0.56915120119422 0.75000000000000 18.998 > 57 96 F 0.81915120119422 0.56915120119422 0.75000000000000 18.998 > 57 97 Rb 0.00000000000000 0.00000000000000 0.37500000000000 85.468 > 97 98 Rb 0.50000000000000 0.00000000000000 0.37500000000000 85.468 > 97 99 Rb 0.00000000000000 0.50000000000000 0.37500000000000 85.468 > 97 100 Rb 0.50000000000000 0.50000000000000 0.37500000000000 85.468 > 97 101 Rb 0.00000000000000 0.00000000000000 0.87500000000000 85.468 > 97 102 Rb 0.50000000000000 0.00000000000000 0.87500000000000 85.468 > 97 103 Rb 0.00000000000000 0.50000000000000 0.87500000000000 85.468 > 97 104 Rb 0.50000000000000 0.50000000000000 0.87500000000000 85.468 > 97 105 Rb 0.00000000000000 0.00000000000000 0.12500000000000 85.468 > 105 106 Rb 0.50000000000000 0.00000000000000 0.12500000000000 85.468 > 105 107 Rb 0.00000000000000 0.50000000000000 0.12500000000000 85.468 > 105 108 Rb 0.50000000000000 0.50000000000000 0.12500000000000 85.468 > 105 109 Rb 0.00000000000000 0.00000000000000 0.62500000000000 85.468 > 105 110 Rb 0.50000000000000 0.00000000000000 0.62500000000000 85.468 > 105 111 Rb 0.00000000000000 0.50000000000000 0.62500000000000 85.468 > 105 112 Rb 0.50000000000000 0.50000000000000 0.62500000000000 85.468 > 105 113 Rb 0.25000000000000 0.25000000000000 0.12500000000000 85.468 > 97 114 Rb 0.75000000000000 0.25000000000000 0.12500000000000 85.468 > 97 115 Rb 0.25000000000000 0.75000000000000 0.12500000000000 85.468 > 97 116 Rb 0.75000000000000 0.75000000000000 0.12500000000000 85.468 > 97 117 Rb 0.25000000000000 0.25000000000000 0.62500000000000 85.468 > 97 118 Rb 0.75000000000000 0.25000000000000 0.62500000000000 85.468 > 97 119 Rb 0.25000000000000 0.75000000000000 0.62500000000000 85.468 > 97 120 Rb 0.75000000000000 0.75000000000000 0.62500000000000 85.468 > 97 121 Rb 0.25000000000000 0.25000000000000 0.37500000000000 85.468 > 105 122 Rb 0.75000000000000 0.25000000000000 0.37500000000000 85.468 > 105 123 Rb 0.25000000000000 0.75000000000000 0.37500000000000 85.468 > 105 124 Rb 0.75000000000000 0.75000000000000 0.37500000000000 85.468 > 105 125 Rb 0.25000000000000 0.25000000000000 0.87500000000000 85.468 > 105 126 Rb 0.75000000000000 0.25000000000000 0.87500000000000 85.468 > 105 127 Rb 0.25000000000000 0.75000000000000 0.87500000000000 85.468 > 105 128 Rb 0.75000000000000 0.75000000000000 0.87500000000000 85.468 > 105 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.0078185 0.0000000 0.0000000 0.0000000 2.0078185 0.0000000 0.0000000 0.0000000 1.9723401 -------------------------- Born effective charges -------------------------- 1 H 1.1954286 -0.8339057 0.0000000 -0.8339057 1.1954286 0.0000000 0.0000000 0.0000000 0.3083618 2 H 1.1954286 0.8339057 0.0000000 0.8339057 1.1954286 0.0000000 0.0000000 0.0000000 0.3083618 3 F -1.1896183 0.3152677 0.0000000 0.3152677 -1.1896183 0.0000000 0.0000000 0.0000000 -0.7945834 4 F -1.1896183 -0.3152677 0.0000000 -0.3152677 -1.1896183 0.0000000 0.0000000 0.0000000 -0.7945834 5 F -1.1896183 0.3152677 0.0000000 0.3152677 -1.1896183 0.0000000 0.0000000 0.0000000 -0.7945834 6 F -1.1896183 -0.3152677 0.0000000 -0.3152677 -1.1896183 0.0000000 0.0000000 0.0000000 -0.7945834 7 Rb 1.1838080 0.0000000 0.0000000 0.0000000 1.1838080 0.0000000 0.0000000 0.0000000 1.2808050 8 Rb 1.1838080 0.0000000 0.0000000 0.0000000 1.1838080 0.0000000 0.0000000 0.0000000 1.2808050 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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: 0.00000004 (xyy) 0.00000004 (xyy) 0.00000004 (xyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:21:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:21:16]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.934631600000000 2.934631600000000 3.614271600000000 b 2.934631600000000 -2.934631600000000 3.614271600000000 c 2.934631600000000 2.934631600000000 -3.614271600000000 Atomic positions (fractional): 1 H 0.00000000000000 0.50000000000000 0.50000000000000 1.008 2 H 0.50000000000000 0.00000000000000 0.50000000000000 1.008 3 F 0.13830240238843 0.36169759761157 0.50000000000000 18.998 4 F 0.36169759761157 0.86169759761157 0.22339519522313 18.998 5 F 0.86169759761157 0.63830240238843 0.50000000000000 18.998 6 F 0.63830240238844 0.13830240238843 0.77660480477687 18.998 7 Rb 0.75000000000000 0.75000000000000 0.00000000000000 85.468 8 Rb 0.25000000000000 0.25000000000000 0.00000000000000 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.738526400000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.738526400000001 0.000000000000000 c 0.000000000000000 0.000000000000000 14.457086400000000 Atomic positions (fractional): 1 H 0.25000000000000 0.00000000000000 0.00000000000000 1.008 > 1 2 H 0.75000000000000 0.00000000000000 0.00000000000000 1.008 > 1 3 H 0.25000000000000 0.50000000000000 0.00000000000000 1.008 > 1 4 H 0.75000000000000 0.50000000000000 0.00000000000000 1.008 > 1 5 H 0.25000000000000 0.00000000000000 0.50000000000000 1.008 > 1 6 H 0.75000000000000 0.00000000000000 0.50000000000000 1.008 > 1 7 H 0.25000000000000 0.50000000000000 0.50000000000000 1.008 > 1 8 H 0.75000000000000 0.50000000000000 0.50000000000000 1.008 > 1 9 H 0.00000000000000 0.25000000000000 0.00000000000000 1.008 > 9 10 H 0.50000000000000 0.25000000000000 0.00000000000000 1.008 > 9 11 H 0.00000000000000 0.75000000000000 0.00000000000000 1.008 > 9 12 H 0.50000000000000 0.75000000000000 0.00000000000000 1.008 > 9 13 H 0.00000000000000 0.25000000000000 0.50000000000000 1.008 > 9 14 H 0.50000000000000 0.25000000000000 0.50000000000000 1.008 > 9 15 H 0.00000000000000 0.75000000000000 0.50000000000000 1.008 > 9 16 H 0.50000000000000 0.75000000000000 0.50000000000000 1.008 > 9 17 H 0.00000000000000 0.25000000000000 0.25000000000000 1.008 > 1 18 H 0.50000000000000 0.25000000000000 0.25000000000000 1.008 > 1 19 H 0.00000000000000 0.75000000000000 0.25000000000000 1.008 > 1 20 H 0.50000000000000 0.75000000000000 0.25000000000000 1.008 > 1 21 H 0.00000000000000 0.25000000000000 0.75000000000000 1.008 > 1 22 H 0.50000000000000 0.25000000000000 0.75000000000000 1.008 > 1 23 H 0.00000000000000 0.75000000000000 0.75000000000000 1.008 > 1 24 H 0.50000000000000 0.75000000000000 0.75000000000000 1.008 > 1 25 H 0.25000000000000 0.00000000000000 0.25000000000000 1.008 > 9 26 H 0.75000000000000 0.00000000000000 0.25000000000000 1.008 > 9 27 H 0.25000000000000 0.50000000000000 0.25000000000000 1.008 > 9 28 H 0.75000000000000 0.50000000000000 0.25000000000000 1.008 > 9 29 H 0.25000000000000 0.00000000000000 0.75000000000000 1.008 > 9 30 H 0.75000000000000 0.00000000000000 0.75000000000000 1.008 > 9 31 H 0.25000000000000 0.50000000000000 0.75000000000000 1.008 > 9 32 H 0.75000000000000 0.50000000000000 0.75000000000000 1.008 > 9 33 F 0.18084879880578 0.06915120119422 0.00000000000000 18.998 > 33 34 F 0.68084879880578 0.06915120119422 0.00000000000000 18.998 > 33 35 F 0.18084879880578 0.56915120119422 0.00000000000000 18.998 > 33 36 F 0.68084879880578 0.56915120119422 0.00000000000000 18.998 > 33 37 F 0.18084879880578 0.06915120119422 0.50000000000000 18.998 > 33 38 F 0.68084879880578 0.06915120119422 0.50000000000000 18.998 > 33 39 F 0.18084879880578 0.56915120119422 0.50000000000000 18.998 > 33 40 F 0.68084879880578 0.56915120119422 0.50000000000000 18.998 > 33 41 F 0.18084879880578 0.43084879880578 0.25000000000000 18.998 > 41 42 F 0.68084879880578 0.43084879880578 0.25000000000000 18.998 > 41 43 F 0.18084879880578 0.93084879880578 0.25000000000000 18.998 > 41 44 F 0.68084879880578 0.93084879880578 0.25000000000000 18.998 > 41 45 F 0.18084879880578 0.43084879880578 0.75000000000000 18.998 > 41 46 F 0.68084879880578 0.43084879880578 0.75000000000000 18.998 > 41 47 F 0.18084879880578 0.93084879880578 0.75000000000000 18.998 > 41 48 F 0.68084879880578 0.93084879880578 0.75000000000000 18.998 > 41 49 F 0.06915120119422 0.18084879880578 0.25000000000000 18.998 > 49 50 F 0.56915120119422 0.18084879880578 0.25000000000000 18.998 > 49 51 F 0.06915120119422 0.68084879880578 0.25000000000000 18.998 > 49 52 F 0.56915120119422 0.68084879880578 0.25000000000000 18.998 > 49 53 F 0.06915120119422 0.18084879880578 0.75000000000000 18.998 > 49 54 F 0.56915120119422 0.18084879880578 0.75000000000000 18.998 > 49 55 F 0.06915120119422 0.68084879880578 0.75000000000000 18.998 > 49 56 F 0.56915120119422 0.68084879880578 0.75000000000000 18.998 > 49 57 F 0.06915120119422 0.31915120119422 0.00000000000000 18.998 > 57 58 F 0.56915120119422 0.31915120119422 0.00000000000000 18.998 > 57 59 F 0.06915120119422 0.81915120119422 0.00000000000000 18.998 > 57 60 F 0.56915120119422 0.81915120119422 0.00000000000000 18.998 > 57 61 F 0.06915120119422 0.31915120119422 0.50000000000000 18.998 > 57 62 F 0.56915120119422 0.31915120119422 0.50000000000000 18.998 > 57 63 F 0.06915120119422 0.81915120119422 0.50000000000000 18.998 > 57 64 F 0.56915120119422 0.81915120119422 0.50000000000000 18.998 > 57 65 F 0.43084879880578 0.31915120119422 0.25000000000000 18.998 > 33 66 F 0.93084879880578 0.31915120119422 0.25000000000000 18.998 > 33 67 F 0.43084879880578 0.81915120119422 0.25000000000000 18.998 > 33 68 F 0.93084879880578 0.81915120119422 0.25000000000000 18.998 > 33 69 F 0.43084879880578 0.31915120119422 0.75000000000000 18.998 > 33 70 F 0.93084879880578 0.31915120119422 0.75000000000000 18.998 > 33 71 F 0.43084879880578 0.81915120119422 0.75000000000000 18.998 > 33 72 F 0.93084879880578 0.81915120119422 0.75000000000000 18.998 > 33 73 F 0.43084879880578 0.18084879880578 0.00000000000000 18.998 > 41 74 F 0.93084879880578 0.18084879880578 0.00000000000000 18.998 > 41 75 F 0.43084879880578 0.68084879880578 0.00000000000000 18.998 > 41 76 F 0.93084879880578 0.68084879880578 0.00000000000000 18.998 > 41 77 F 0.43084879880578 0.18084879880578 0.50000000000000 18.998 > 41 78 F 0.93084879880578 0.18084879880578 0.50000000000000 18.998 > 41 79 F 0.43084879880578 0.68084879880578 0.50000000000000 18.998 > 41 80 F 0.93084879880578 0.68084879880578 0.50000000000000 18.998 > 41 81 F 0.31915120119422 0.43084879880578 0.00000000000000 18.998 > 49 82 F 0.81915120119422 0.43084879880578 0.00000000000000 18.998 > 49 83 F 0.31915120119422 0.93084879880578 0.00000000000000 18.998 > 49 84 F 0.81915120119422 0.93084879880578 0.00000000000000 18.998 > 49 85 F 0.31915120119422 0.43084879880578 0.50000000000000 18.998 > 49 86 F 0.81915120119422 0.43084879880578 0.50000000000000 18.998 > 49 87 F 0.31915120119422 0.93084879880578 0.50000000000000 18.998 > 49 88 F 0.81915120119422 0.93084879880578 0.50000000000000 18.998 > 49 89 F 0.31915120119422 0.06915120119422 0.25000000000000 18.998 > 57 90 F 0.81915120119422 0.06915120119422 0.25000000000000 18.998 > 57 91 F 0.31915120119422 0.56915120119422 0.25000000000000 18.998 > 57 92 F 0.81915120119422 0.56915120119422 0.25000000000000 18.998 > 57 93 F 0.31915120119422 0.06915120119422 0.75000000000000 18.998 > 57 94 F 0.81915120119422 0.06915120119422 0.75000000000000 18.998 > 57 95 F 0.31915120119422 0.56915120119422 0.75000000000000 18.998 > 57 96 F 0.81915120119422 0.56915120119422 0.75000000000000 18.998 > 57 97 Rb 0.00000000000000 0.00000000000000 0.37500000000000 85.468 > 97 98 Rb 0.50000000000000 0.00000000000000 0.37500000000000 85.468 > 97 99 Rb 0.00000000000000 0.50000000000000 0.37500000000000 85.468 > 97 100 Rb 0.50000000000000 0.50000000000000 0.37500000000000 85.468 > 97 101 Rb 0.00000000000000 0.00000000000000 0.87500000000000 85.468 > 97 102 Rb 0.50000000000000 0.00000000000000 0.87500000000000 85.468 > 97 103 Rb 0.00000000000000 0.50000000000000 0.87500000000000 85.468 > 97 104 Rb 0.50000000000000 0.50000000000000 0.87500000000000 85.468 > 97 105 Rb 0.00000000000000 0.00000000000000 0.12500000000000 85.468 > 105 106 Rb 0.50000000000000 0.00000000000000 0.12500000000000 85.468 > 105 107 Rb 0.00000000000000 0.50000000000000 0.12500000000000 85.468 > 105 108 Rb 0.50000000000000 0.50000000000000 0.12500000000000 85.468 > 105 109 Rb 0.00000000000000 0.00000000000000 0.62500000000000 85.468 > 105 110 Rb 0.50000000000000 0.00000000000000 0.62500000000000 85.468 > 105 111 Rb 0.00000000000000 0.50000000000000 0.62500000000000 85.468 > 105 112 Rb 0.50000000000000 0.50000000000000 0.62500000000000 85.468 > 105 113 Rb 0.25000000000000 0.25000000000000 0.12500000000000 85.468 > 97 114 Rb 0.75000000000000 0.25000000000000 0.12500000000000 85.468 > 97 115 Rb 0.25000000000000 0.75000000000000 0.12500000000000 85.468 > 97 116 Rb 0.75000000000000 0.75000000000000 0.12500000000000 85.468 > 97 117 Rb 0.25000000000000 0.25000000000000 0.62500000000000 85.468 > 97 118 Rb 0.75000000000000 0.25000000000000 0.62500000000000 85.468 > 97 119 Rb 0.25000000000000 0.75000000000000 0.62500000000000 85.468 > 97 120 Rb 0.75000000000000 0.75000000000000 0.62500000000000 85.468 > 97 121 Rb 0.25000000000000 0.25000000000000 0.37500000000000 85.468 > 105 122 Rb 0.75000000000000 0.25000000000000 0.37500000000000 85.468 > 105 123 Rb 0.25000000000000 0.75000000000000 0.37500000000000 85.468 > 105 124 Rb 0.75000000000000 0.75000000000000 0.37500000000000 85.468 > 105 125 Rb 0.25000000000000 0.25000000000000 0.87500000000000 85.468 > 105 126 Rb 0.75000000000000 0.25000000000000 0.87500000000000 85.468 > 105 127 Rb 0.25000000000000 0.75000000000000 0.87500000000000 85.468 > 105 128 Rb 0.75000000000000 0.75000000000000 0.87500000000000 85.468 > 105 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.0078185 0.0000000 0.0000000 0.0000000 2.0078185 0.0000000 0.0000000 0.0000000 1.9723401 -------------------------- Born effective charges -------------------------- 1 H 1.1954286 -0.8339057 0.0000000 -0.8339057 1.1954286 0.0000000 0.0000000 0.0000000 0.3083618 2 H 1.1954286 0.8339057 0.0000000 0.8339057 1.1954286 0.0000000 0.0000000 0.0000000 0.3083618 3 F -1.1896183 0.3152677 0.0000000 0.3152677 -1.1896183 0.0000000 0.0000000 0.0000000 -0.7945834 4 F -1.1896183 -0.3152677 0.0000000 -0.3152677 -1.1896183 0.0000000 0.0000000 0.0000000 -0.7945834 5 F -1.1896183 0.3152677 0.0000000 0.3152677 -1.1896183 0.0000000 0.0000000 0.0000000 -0.7945834 6 F -1.1896183 -0.3152677 0.0000000 -0.3152677 -1.1896183 0.0000000 0.0000000 0.0000000 -0.7945834 7 Rb 1.1838080 0.0000000 0.0000000 0.0000000 1.1838080 0.0000000 0.0000000 0.0000000 1.2808050 8 Rb 1.1838080 0.0000000 0.0000000 0.0000000 1.1838080 0.0000000 0.0000000 0.0000000 1.2808050 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000004 (xyy) 0.00000004 (xyy) 0.00000004 (xyy) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 9 126 ] Grid generation matrix: [ 0 9 9 ] [ 9 0 9 ] [ 7 7 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: 0.83, Number of G-points: 307, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/120) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 120 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 2.065 ( 0.000 0.000 0.000) 0.000 2.065 ( 0.000 0.000 0.000) 0.000 2.961 ( 0.000 0.000 0.000) 0.000 3.314 ( 0.000 0.000 0.000) 0.000 3.314 ( 0.000 0.000 0.000) 0.000 3.410 ( 0.000 0.000 0.000) 0.000 3.732 ( 0.000 0.000 0.000) 0.000 3.732 ( 0.000 0.000 0.000) 0.000 3.800 ( 0.000 0.000 0.000) 0.000 4.147 ( 0.000 0.000 0.000) 0.000 4.641 ( 0.000 0.000 0.000) 0.000 4.641 ( 0.000 0.000 0.000) 0.000 5.006 ( 0.000 0.000 0.000) 0.000 18.609 ( 0.000 0.000 0.000) 0.000 18.794 ( 0.000 0.000 0.000) 0.000 35.668 ( 0.000 0.000 0.000) 0.000 35.668 ( 0.000 0.000 0.000) 0.000 35.962 ( 0.000 0.000 0.000) 0.000 37.117 ( 0.000 0.000 0.000) 0.000 49.611 ( 0.000 0.000 0.000) 0.000 49.611 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/120) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.324 ( 8.953 8.953 0.000) 12.661 0.458 ( 11.802 11.802 0.000) 16.691 1.074 ( 27.541 27.541 0.000) 38.949 2.052 ( -0.677 -0.677 0.000) 0.957 2.078 ( 0.230 0.230 0.000) 0.325 2.965 ( 0.119 0.119 0.000) 0.168 3.260 ( -2.496 -2.496 0.000) 3.530 3.408 ( -0.155 -0.155 0.000) 0.219 3.727 ( -0.376 -0.376 0.000) 0.532 3.771 ( 2.210 2.210 0.000) 3.126 3.793 ( -0.203 -0.203 0.000) 0.287 3.966 ( -5.332 -5.332 0.000) 7.540 4.190 ( 1.994 1.994 0.000) 2.821 4.643 ( 0.129 0.129 0.000) 0.182 4.989 ( -0.903 -0.903 0.000) 1.277 5.700 ( -2.769 -2.769 0.000) 3.916 18.623 ( 0.700 0.700 0.000) 0.990 18.797 ( 0.083 0.083 0.000) 0.117 35.679 ( 0.532 0.532 0.000) 0.752 35.974 ( 0.568 0.568 0.000) 0.804 36.154 ( -1.821 -1.821 0.000) 2.575 37.103 ( -0.721 -0.721 0.000) 1.020 49.582 ( -1.392 -1.392 0.000) 1.968 56.425 ( -13.830 -13.830 0.000) 19.558 ======================= Grid point 2 (3/120) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.682 ( 9.882 9.882 0.000) 13.976 0.881 ( 10.392 10.392 0.000) 14.696 2.020 ( -0.931 -0.931 0.000) 1.317 2.046 ( -2.173 -2.173 0.000) 3.074 2.054 ( 23.785 23.785 0.000) 33.636 2.962 ( -0.303 -0.303 0.000) 0.428 3.153 ( -2.956 -2.956 0.000) 4.181 3.392 ( -0.790 -0.790 0.000) 1.117 3.687 ( -8.936 -8.936 0.000) 12.638 3.697 ( -1.098 -1.098 0.000) 1.552 3.799 ( 0.539 0.539 0.000) 0.763 3.903 ( 4.560 4.560 0.000) 6.449 4.279 ( 2.614 2.614 0.000) 3.697 4.651 ( 0.259 0.259 0.000) 0.366 4.935 ( -1.984 -1.984 0.000) 2.806 5.550 ( -5.079 -5.079 0.000) 7.182 18.658 ( 1.100 1.100 0.000) 1.556 18.791 ( -0.491 -0.491 0.000) 0.695 35.699 ( 0.409 0.409 0.000) 0.579 36.001 ( 0.811 0.811 0.000) 1.146 36.040 ( -4.200 -4.200 0.000) 5.940 37.067 ( -1.108 -1.108 0.000) 1.567 49.525 ( -1.350 -1.350 0.000) 1.909 55.744 ( -20.520 -20.520 0.000) 29.020 ======================= Grid point 3 (4/120) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.052 ( 9.137 9.137 0.000) 12.922 1.228 ( 7.632 7.632 0.000) 10.793 1.923 ( -3.828 -3.828 0.000) 5.414 1.986 ( -0.791 -0.791 0.000) 1.119 2.840 ( 17.206 17.206 0.000) 24.333 2.938 ( -1.203 -1.203 0.000) 1.701 3.045 ( -2.392 -2.392 0.000) 3.383 3.339 ( -8.611 -8.611 0.000) 12.178 3.348 ( -1.423 -1.423 0.000) 2.012 3.658 ( -0.803 -0.803 0.000) 1.136 3.826 ( 0.723 0.723 0.000) 1.022 4.087 ( 4.637 4.637 0.000) 6.557 4.391 ( 3.394 3.394 0.000) 4.799 4.657 ( 0.030 0.030 0.000) 0.043 4.839 ( -3.066 -3.066 0.000) 4.336 5.333 ( -5.993 -5.993 0.000) 8.475 18.697 ( 0.695 0.695 0.000) 0.983 18.762 ( -0.773 -0.773 0.000) 1.092 35.706 ( -0.053 -0.053 0.000) 0.076 35.852 ( -5.277 -5.277 0.000) 7.463 36.030 ( 0.651 0.651 0.000) 0.921 37.026 ( -0.975 -0.975 0.000) 1.379 49.491 ( -0.389 -0.389 0.000) 0.550 54.999 ( -17.256 -17.256 0.000) 24.404 ======================= Grid point 4 (5/120) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.321 ( 4.196 4.196 0.000) 5.935 1.435 ( 2.974 2.974 0.000) 4.205 1.803 ( -1.939 -1.939 0.000) 2.743 1.963 ( -0.366 -0.366 0.000) 0.517 2.868 ( -1.677 -1.677 0.000) 2.372 2.999 ( -0.312 -0.312 0.000) 0.442 3.084 ( -3.501 -3.501 0.000) 4.951 3.301 ( -0.797 -0.797 0.000) 1.127 3.320 ( 6.702 6.702 0.000) 9.479 3.639 ( -0.229 -0.229 0.000) 0.324 3.846 ( 0.311 0.311 0.000) 0.440 4.217 ( 1.905 1.905 0.000) 2.693 4.529 ( 3.528 3.528 0.000) 4.989 4.655 ( -0.056 -0.056 0.000) 0.079 4.711 ( -3.390 -3.390 0.000) 4.795 5.143 ( -3.187 -3.187 0.000) 4.508 18.694 ( -0.427 -0.427 0.000) 0.604 18.756 ( 0.232 0.232 0.000) 0.329 35.691 ( -2.535 -2.535 0.000) 3.585 35.700 ( -0.129 -0.129 0.000) 0.183 36.047 ( 0.241 0.241 0.000) 0.340 36.999 ( -0.385 -0.385 0.000) 0.544 49.488 ( 0.055 0.055 0.000) 0.078 54.532 ( -6.583 -6.583 0.000) 9.309 ======================= Grid point 9 (6/120) ======================= q-point: ( 0.44 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.690 ( 0.000 10.207 3.500) 10.791 1.702 ( 0.000 8.822 8.033) 11.931 1.906 ( -0.000 -3.729 -1.711) 4.102 1.993 ( -0.000 -7.142 -2.309) 7.506 2.567 ( 0.000 5.499 11.344) 12.606 2.795 ( -0.000 1.057 -8.545) 8.610 3.308 ( -0.000 5.511 -1.948) 5.845 3.403 ( 0.000 -5.460 -0.405) 5.475 3.555 ( 0.000 -0.398 0.989) 1.066 3.574 ( -0.000 0.091 -1.856) 1.858 4.083 ( -0.000 10.810 -6.183) 12.454 4.130 ( 0.000 -9.252 8.153) 12.332 4.243 ( 0.000 0.049 1.641) 1.642 4.309 ( 0.000 -4.443 -0.660) 4.492 5.117 ( 0.000 -4.163 9.928) 10.766 5.272 ( -0.000 1.519 -11.112) 11.215 18.680 ( -0.000 2.271 -0.481) 2.322 18.713 ( 0.000 -2.188 0.490) 2.242 35.862 ( -0.000 2.325 0.148) 2.330 35.899 ( -0.000 -0.521 -0.845) 0.992 36.525 ( 0.000 -1.148 10.824) 10.885 36.727 ( -0.000 -0.501 -9.803) 9.815 50.832 ( 0.000 14.659 31.363) 34.620 51.862 ( -0.000 -10.074 -48.173) 49.215 ======================= Grid point 10 (7/120) ======================= q-point: (-0.56 -0.01 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.660 ( -4.806 -6.804 -2.693) 8.755 1.772 ( -5.362 8.105 0.713) 9.745 1.938 ( 6.494 -6.168 -1.272) 9.046 2.030 ( 5.366 7.414 3.367) 9.752 2.648 ( 1.517 -0.641 4.119) 4.436 2.796 ( -0.933 0.713 -9.867) 9.937 3.252 ( -3.015 -6.049 0.380) 6.770 3.335 ( -6.220 1.851 0.359) 6.500 3.537 ( 0.889 -0.744 1.689) 2.049 3.582 ( 0.795 1.026 -0.548) 1.409 3.923 ( -1.511 -8.249 7.692) 11.380 4.225 ( -1.392 5.946 -4.684) 7.697 4.293 ( 3.008 -1.881 -0.603) 3.598 4.382 ( 4.509 7.241 -0.899) 8.577 5.030 ( -2.474 -2.380 9.923) 10.500 5.297 ( -3.031 4.110 -10.147) 11.360 18.675 ( 0.402 -2.188 0.433) 2.267 18.725 ( 0.272 2.135 -0.467) 2.202 35.831 ( -2.909 -3.544 0.221) 4.590 35.874 ( -1.353 0.970 0.425) 1.718 36.512 ( -0.605 0.458 10.984) 11.010 36.719 ( -0.803 0.444 -9.489) 9.534 51.060 ( 3.120 6.053 38.290) 38.891 51.593 ( 7.212 -23.786 -39.936) 47.039 ======================= Grid point 11 (8/120) ======================= q-point: (-0.56 -0.01 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.460 ( -0.435 -6.339 -7.690) 9.976 1.837 ( -4.223 7.103 1.169) 8.346 1.932 ( 6.809 -7.424 -4.345) 10.971 2.267 ( 2.546 8.301 8.799) 12.362 2.567 ( -0.431 -7.195 -4.094) 8.289 2.797 ( -0.294 0.467 -9.466) 9.483 3.109 ( -3.023 -1.682 1.513) 3.776 3.215 ( -4.161 -0.598 0.323) 4.216 3.578 ( 2.296 -0.037 0.632) 2.382 3.629 ( 0.421 1.946 1.719) 2.631 3.786 ( 0.615 -5.155 5.957) 7.902 4.290 ( 2.860 -0.658 -1.532) 3.311 4.315 ( -1.661 2.241 -3.720) 4.649 4.570 ( 2.430 3.964 0.104) 4.651 4.947 ( -5.487 2.295 9.076) 10.851 5.312 ( -4.582 4.992 -8.960) 11.234 18.649 ( 0.904 -1.664 0.446) 1.946 18.762 ( -0.226 1.376 -0.301) 1.427 35.709 ( -1.932 -2.543 0.526) 3.237 35.865 ( -1.192 0.801 0.736) 1.613 36.514 ( -0.852 0.987 10.872) 10.950 36.714 ( -1.399 1.236 -9.256) 9.443 51.177 ( 5.850 -2.650 42.709) 43.190 51.330 ( 15.468 -24.080 -35.452) 45.562 ======================= Grid point 15 (9/120) ======================= q-point: ( 0.44 -0.01 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.351 ( -11.728 -5.706 8.267) 15.442 1.642 ( -9.768 7.326 9.061) 15.205 1.951 ( 5.091 -3.075 -1.056) 6.041 2.165 ( 3.142 5.342 2.900) 6.842 2.494 ( -7.454 5.630 14.127) 16.936 2.731 ( -1.486 -4.159 -7.692) 8.870 3.193 ( -3.106 -2.061 -2.591) 4.540 3.369 ( -1.465 -7.012 -2.337) 7.535 3.552 ( 1.424 0.772 0.057) 1.621 3.634 ( 1.238 3.309 -2.176) 4.150 3.896 ( -8.005 -0.058 -5.075) 9.479 4.212 ( 0.826 1.839 1.627) 2.591 4.283 ( 5.455 -4.089 5.261) 8.612 4.495 ( 6.325 4.890 0.657) 8.021 5.182 ( 4.072 -1.616 9.429) 10.397 5.242 ( 3.227 -4.750 -9.976) 11.511 18.644 ( -1.895 0.533 -0.457) 2.021 18.755 ( 1.797 0.272 0.352) 1.852 35.767 ( -3.785 -2.841 -0.441) 4.753 35.891 ( -1.037 0.370 -1.212) 1.638 36.546 ( 2.569 -1.653 10.391) 10.831 36.738 ( 1.070 -0.498 -9.938) 10.007 50.538 ( -17.390 2.905 26.508) 31.836 51.960 ( -10.405 11.658 -55.691) 57.842 ======================= Grid point 16 (10/120) ======================= q-point: ( 0.44 -0.01 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.158 ( -4.430 4.430 11.199) 12.832 1.617 ( -8.587 8.587 10.512) 16.061 1.974 ( 4.217 -4.217 -1.183) 6.080 2.260 ( -4.041 4.041 8.629) 10.350 2.487 ( -7.611 7.611 14.138) 17.768 2.646 ( 3.598 -3.598 -10.434) 11.609 3.147 ( 1.666 -1.666 -1.294) 2.688 3.255 ( 0.819 -0.819 -4.048) 4.211 3.579 ( 0.311 -0.311 0.220) 0.492 3.702 ( -0.806 0.806 -2.920) 3.135 3.798 ( -3.868 3.868 -4.441) 7.046 4.248 ( -3.561 3.561 -1.228) 5.184 4.288 ( 6.668 -6.668 7.293) 11.921 4.615 ( 0.188 -0.188 -0.557) 0.618 5.206 ( 3.011 -3.011 9.176) 10.116 5.225 ( 7.368 -7.368 -8.283) 13.311 18.631 ( -1.199 1.199 -0.465) 1.759 18.778 ( 0.650 -0.650 0.103) 0.926 35.688 ( -0.523 0.523 -0.420) 0.851 35.884 ( -0.989 0.989 -1.315) 1.920 36.555 ( 2.829 -2.829 10.162) 10.922 36.744 ( 0.959 -0.959 -9.913) 10.005 50.380 ( -11.347 11.347 25.393) 30.038 51.962 ( -19.771 19.771 -58.216) 64.582 ======================= Grid point 18 (11/120) ======================= q-point: (-0.13 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.550 ( -0.000 -17.568 -10.294) 20.362 0.551 ( -0.000 -14.433 -13.329) 19.646 0.933 ( -0.000 -20.514 -25.717) 32.897 2.068 ( -0.000 0.904 -1.116) 1.436 2.086 ( -0.000 -0.824 -1.019) 1.310 2.956 ( 0.000 -0.056 1.086) 1.087 3.304 ( 0.000 -0.315 2.337) 2.358 3.423 ( -0.000 -1.456 -0.902) 1.713 3.486 ( 0.000 -10.113 9.443) 13.836 3.711 ( 0.000 0.725 1.414) 1.589 3.753 ( 0.000 -3.607 1.203) 3.803 4.160 ( 0.000 -1.675 0.505) 1.750 4.420 ( -0.000 16.299 -14.159) 21.590 4.611 ( -0.000 2.964 0.152) 2.968 5.027 ( -0.000 1.002 -3.122) 3.279 5.786 ( -0.000 9.944 -1.704) 10.089 18.610 ( 0.000 -0.575 0.427) 0.716 18.788 ( -0.000 0.755 -0.180) 0.777 35.688 ( 0.000 -2.222 0.186) 2.230 35.814 ( 0.000 -8.092 6.211) 10.201 36.394 ( -0.000 10.114 -11.260) 15.135 37.071 ( 0.000 0.720 3.978) 4.043 49.666 ( -0.000 -2.226 -4.294) 4.837 53.000 ( 0.000 -167.550 176.810) 243.588 ======================= Grid point 20 (12/120) ======================= q-point: (-0.13 -0.02 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.732 ( 17.976 -5.553 -7.051) 20.092 0.911 ( 11.931 4.415 -15.734) 20.233 1.658 ( 24.274 20.816 -6.742) 32.681 2.048 ( -1.715 0.264 -1.156) 2.085 2.087 ( 0.405 -1.411 -1.071) 1.817 2.950 ( 0.262 -1.168 2.417) 2.697 3.248 ( 1.251 -6.176 1.263) 6.427 3.413 ( 0.899 -1.854 0.224) 2.073 3.615 ( -1.064 0.976 4.054) 4.304 3.736 ( -0.976 3.263 1.486) 3.716 3.856 ( 6.692 0.638 0.777) 6.767 4.041 ( -10.829 -8.403 -13.208) 19.034 4.219 ( 1.411 2.968 0.270) 3.297 4.596 ( -4.181 4.384 0.252) 6.063 4.989 ( -2.209 -0.872 -2.910) 3.756 5.612 ( -3.317 -5.523 4.092) 7.632 18.635 ( 1.362 0.656 0.581) 1.619 18.780 ( -1.293 0.907 0.159) 1.588 35.715 ( 3.036 -1.980 0.205) 3.631 35.935 ( 2.082 1.295 3.152) 3.993 36.222 ( -4.550 -3.154 -8.967) 10.538 37.046 ( -1.194 -0.632 3.890) 4.118 49.673 ( 3.922 -4.172 -7.821) 9.693 54.802 ( 9.540 14.690 99.332) 100.865 ======================= Grid point 21 (13/120) ======================= q-point: (-0.13 -0.02 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.004 ( 15.517 0.149 -4.528) 16.165 1.219 ( 10.057 5.538 -11.921) 16.551 1.970 ( -3.692 -2.473 1.239) 4.613 2.054 ( 0.025 -0.982 -3.628) 3.759 2.480 ( 18.179 19.747 -1.114) 26.864 2.922 ( 0.634 -2.579 4.578) 5.292 3.143 ( 1.213 -6.971 0.021) 7.076 3.375 ( -1.225 -3.004 1.165) 3.447 3.490 ( -6.717 -5.625 0.167) 8.763 3.735 ( -3.610 0.462 -3.411) 4.988 3.802 ( -2.694 -0.443 -3.802) 4.680 4.023 ( 7.980 1.560 0.831) 8.173 4.321 ( 2.031 4.267 -0.082) 4.727 4.603 ( -4.210 4.551 0.594) 6.228 4.910 ( -3.476 -1.837 -2.639) 4.735 5.431 ( -2.095 -8.156 4.679) 9.633 18.679 ( 1.463 0.866 0.311) 1.728 18.763 ( -1.774 0.288 0.350) 1.831 35.727 ( 2.377 -2.204 0.101) 3.243 35.919 ( -2.991 -3.025 1.616) 4.551 36.113 ( -1.069 -1.467 -7.653) 7.865 37.007 ( -1.198 -0.925 3.808) 4.098 49.679 ( 4.786 -3.758 -13.212) 14.546 54.687 ( -23.314 0.363 49.836) 55.021 ======================= Grid point 22 (14/120) ======================= q-point: (-0.13 -0.02 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.287 ( 10.902 1.821 -2.813) 11.405 1.471 ( 6.539 3.570 -9.739) 12.261 1.838 ( -2.934 -3.352 1.728) 4.778 2.039 ( -0.374 -0.255 -5.935) 5.952 2.866 ( -0.117 -3.246 5.414) 6.314 3.023 ( 3.145 3.194 1.851) 4.850 3.081 ( 7.004 2.592 2.919) 8.019 3.169 ( -6.012 -5.971 1.828) 8.669 3.375 ( -0.099 -0.266 -4.323) 4.332 3.681 ( -1.681 -0.117 -4.024) 4.363 3.801 ( -1.785 2.597 1.118) 3.344 4.183 ( 6.320 0.141 1.661) 6.537 4.457 ( 3.252 4.693 -0.562) 5.737 4.604 ( -4.690 4.483 0.426) 6.502 4.789 ( -4.582 -2.646 -2.408) 5.813 5.245 ( 0.750 -9.105 3.200) 9.680 18.702 ( -0.543 -0.064 -0.221) 0.590 18.744 ( -0.068 0.493 0.557) 0.747 35.723 ( 1.677 -2.173 -0.026) 2.745 35.760 ( -4.006 -4.256 -0.051) 5.845 36.105 ( 0.590 -0.168 -5.935) 5.966 36.972 ( -0.705 -0.706 3.809) 3.937 49.707 ( 4.860 -3.268 -17.736) 18.678 54.234 ( -23.617 3.434 32.941) 40.678 ======================= Grid point 23 (15/120) ======================= q-point: (-0.13 -0.02 -0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.420 ( 3.372 -3.372 -2.190) 5.248 1.571 ( 0.986 -0.986 -8.990) 9.098 1.775 ( 0.808 -0.808 1.382) 1.794 2.032 ( -0.195 0.195 -6.620) 6.626 2.819 ( 1.827 -1.827 5.215) 5.820 3.015 ( 3.411 -3.411 1.254) 4.984 3.040 ( -0.431 0.431 0.382) 0.720 3.208 ( -1.215 1.215 6.984) 7.193 3.421 ( -0.647 0.647 -4.067) 4.169 3.665 ( -0.614 0.614 -3.318) 3.430 3.811 ( -2.244 2.244 1.454) 3.490 4.246 ( 3.056 -3.056 2.186) 4.843 4.577 ( -0.151 0.151 -0.359) 0.418 4.606 ( -4.935 4.935 0.309) 6.986 4.671 ( -1.328 1.328 -2.903) 3.457 5.158 ( 6.063 -6.063 2.151) 8.840 18.689 ( -0.470 0.470 -0.272) 0.718 18.754 ( 0.057 -0.057 0.433) 0.441 35.671 ( 0.055 -0.055 -0.348) 0.357 35.719 ( 1.915 -1.915 -0.046) 2.709 36.110 ( 0.397 -0.397 -5.605) 5.633 36.958 ( 0.057 -0.057 3.829) 3.829 49.725 ( 3.950 -3.950 -19.466) 20.251 54.031 ( -13.900 13.900 28.978) 35.016 ======================= Grid point 28 (16/120) ======================= q-point: ( 0.31 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.301 ( 0.000 11.974 11.542) 16.632 1.351 ( 0.000 15.003 6.013) 16.163 1.948 ( 0.000 2.916 2.999) 4.183 2.099 ( 0.000 -2.282 0.197) 2.291 2.145 ( 0.000 10.755 10.863) 15.286 2.907 ( -0.000 1.325 -5.574) 5.730 3.283 ( -0.000 3.219 -3.830) 5.003 3.504 ( -0.000 -2.197 -2.119) 3.053 3.528 ( 0.000 1.146 1.477) 1.870 3.628 ( -0.000 -1.004 -2.461) 2.658 3.975 ( -0.000 9.486 -2.710) 9.866 4.139 ( 0.000 -8.932 7.680) 11.779 4.218 ( 0.000 -2.534 3.938) 4.682 4.421 ( 0.000 -5.734 -0.528) 5.759 5.032 ( 0.000 -3.830 6.563) 7.599 5.483 ( -0.000 -2.103 -8.982) 9.225 18.649 ( -0.000 1.984 -0.583) 2.068 18.742 ( 0.000 -1.878 0.429) 1.926 35.807 ( -0.000 3.413 -0.175) 3.417 35.914 ( -0.000 1.799 -1.880) 2.602 36.359 ( 0.000 -3.651 10.234) 10.866 36.915 ( -0.000 -1.207 -7.331) 7.429 50.104 ( 0.000 10.694 17.477) 20.490 53.096 ( -0.000 5.490 -72.629) 72.836 ======================= Grid point 29 (17/120) ======================= q-point: ( 0.31 -0.02 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.457 ( -5.117 12.490 5.966) 14.757 1.616 ( 0.775 10.128 10.039) 14.281 1.912 ( -2.355 -3.050 -2.279) 4.477 2.071 ( 3.203 -3.128 0.803) 4.548 2.493 ( 10.664 9.912 4.025) 15.105 2.912 ( -3.547 2.957 -6.750) 8.178 3.299 ( -5.248 2.806 -1.781) 6.211 3.385 ( -4.411 -4.785 -2.141) 6.851 3.500 ( -2.126 -0.663 2.154) 3.098 3.629 ( 2.285 -2.611 -1.102) 3.641 3.907 ( -3.045 -8.004 9.443) 12.748 4.157 ( -1.119 9.782 -3.393) 10.414 4.276 ( 4.579 3.062 0.704) 5.553 4.380 ( 5.422 -5.539 -0.317) 7.757 4.941 ( -1.014 -4.656 6.339) 7.930 5.431 ( -4.837 1.634 -8.821) 10.192 18.693 ( 0.329 1.899 -0.389) 1.966 18.710 ( 0.617 -1.977 0.173) 2.078 35.833 ( -2.454 2.383 0.077) 3.422 35.896 ( -2.205 -2.348 -0.792) 3.317 36.301 ( -1.046 -0.795 10.245) 10.329 36.890 ( -0.535 -0.837 -7.132) 7.200 50.277 ( -2.314 10.051 23.934) 26.062 52.984 ( 9.653 -24.957 -53.270) 59.613 ======================= Grid point 30 (18/120) ======================= q-point: ( 0.31 -0.02 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.575 ( -3.093 6.620 2.797) 7.824 1.713 ( -2.682 1.873 -0.452) 3.302 1.895 ( -0.180 6.182 8.019) 10.127 2.076 ( 3.711 -3.721 2.532) 5.833 2.758 ( 6.245 -1.746 -4.505) 7.896 2.907 ( -2.901 4.223 -7.655) 9.211 3.161 ( -6.076 -5.660 0.277) 8.309 3.222 ( -6.022 2.132 -1.779) 6.632 3.489 ( -0.245 2.208 3.971) 4.550 3.645 ( 3.441 -1.784 -1.026) 4.010 3.757 ( -0.569 -4.640 5.993) 7.601 4.291 ( -1.787 7.205 -4.443) 8.651 4.379 ( 5.504 -4.955 0.218) 7.409 4.461 ( 4.170 5.313 0.943) 6.820 4.821 ( -2.462 -4.459 6.105) 7.951 5.374 ( -7.134 4.730 -7.062) 11.097 18.676 ( 0.551 -2.023 0.364) 2.128 18.740 ( 0.277 1.637 -0.461) 1.723 35.761 ( -3.516 -3.774 0.388) 5.173 35.828 ( -2.844 1.999 0.143) 3.479 36.289 ( -0.786 0.833 9.724) 9.791 36.867 ( -0.801 -0.149 -7.015) 7.062 50.396 ( -2.428 7.093 29.892) 30.817 52.651 ( 16.763 -32.857 -41.340) 55.404 ======================= Grid point 31 (19/120) ======================= q-point: (-0.69 -0.02 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.577 ( 0.195 -0.195 -1.855) 1.875 1.725 ( -5.079 5.079 -0.289) 7.189 1.982 ( -4.528 4.528 12.214) 13.790 2.069 ( 4.381 -4.381 2.524) 6.690 2.758 ( 1.993 -1.993 -6.713) 7.281 2.932 ( -0.762 0.762 -9.006) 9.070 3.037 ( -0.172 0.172 1.431) 1.451 3.185 ( -3.814 3.814 -2.700) 6.032 3.526 ( -1.115 1.115 4.778) 5.032 3.668 ( 2.640 -2.640 -1.775) 4.134 3.702 ( 2.039 -2.039 5.116) 5.873 4.346 ( -4.890 4.890 -5.211) 8.659 4.383 ( 5.578 -5.578 0.519) 7.905 4.591 ( -0.149 0.149 0.362) 0.419 4.716 ( -0.358 0.358 7.185) 7.203 5.350 ( -6.923 6.923 -6.093) 11.532 18.661 ( 1.214 -1.214 0.404) 1.763 18.760 ( -0.658 0.658 -0.362) 0.999 35.680 ( 0.105 -0.105 0.532) 0.552 35.819 ( -2.349 2.349 0.331) 3.339 36.290 ( -0.931 0.931 9.519) 9.609 36.858 ( -0.528 0.528 -6.995) 7.035 50.443 ( -3.860 3.860 32.238) 32.697 52.484 ( 26.717 -26.717 -37.879) 53.502 ======================= Grid point 35 (20/120) ======================= q-point: ( 0.31 -0.02 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.918 ( -13.265 -4.245 10.955) 17.720 1.219 ( -10.637 7.414 13.706) 18.867 1.879 ( -14.234 12.191 15.074) 24.051 2.057 ( 1.153 -2.004 0.499) 2.366 2.150 ( -1.286 2.623 5.190) 5.956 2.871 ( 0.779 -2.469 -5.662) 6.226 3.216 ( -0.162 -2.781 -2.044) 3.455 3.380 ( -2.363 -3.947 -2.887) 5.431 3.572 ( -0.274 1.838 -0.725) 1.995 3.698 ( 0.553 4.096 -2.423) 4.791 3.826 ( -6.755 0.830 -2.400) 7.217 4.205 ( -1.059 2.510 -0.544) 2.778 4.278 ( 9.507 -8.507 9.264) 15.767 4.591 ( 4.035 3.702 -0.177) 5.479 5.082 ( 2.467 -1.073 6.652) 7.176 5.506 ( 6.496 -6.091 -6.348) 10.936 18.623 ( -1.327 0.644 -0.553) 1.575 18.779 ( 1.165 0.387 0.079) 1.230 35.709 ( -2.998 -1.853 -0.370) 3.544 35.883 ( -3.110 2.265 -2.158) 4.412 36.415 ( 4.956 -3.193 10.087) 11.684 36.933 ( 1.100 -0.575 -7.437) 7.540 49.896 ( -7.965 -0.701 14.457) 16.521 52.860 ( -40.771 28.305 -85.941) 99.244 ======================= Grid point 37 (21/120) ======================= q-point: (-0.25 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.059 ( -0.000 -15.476 -9.171) 17.989 1.062 ( -0.000 -13.362 -11.480) 17.616 1.749 ( -0.000 -14.054 -21.465) 25.656 2.080 ( -0.000 0.757 -2.896) 2.994 2.122 ( -0.000 0.227 -1.537) 1.554 2.897 ( 0.000 0.154 4.936) 4.938 3.242 ( 0.000 -0.931 4.069) 4.174 3.488 ( 0.000 -3.929 3.956) 5.576 3.491 ( -0.000 -2.576 -1.234) 2.857 3.650 ( 0.000 1.339 2.582) 2.909 3.819 ( 0.000 -6.900 2.500) 7.339 4.177 ( 0.000 -1.189 0.730) 1.395 4.391 ( -0.000 11.140 -9.491) 14.635 4.527 ( -0.000 5.147 0.397) 5.162 5.092 ( -0.000 2.517 -6.815) 7.265 5.571 ( 0.000 7.562 6.093) 9.711 18.617 ( 0.000 -1.296 0.506) 1.391 18.773 ( -0.000 1.368 -0.386) 1.422 35.739 ( 0.000 -3.548 0.339) 3.564 35.851 ( 0.000 -4.814 2.688) 5.514 36.449 ( -0.000 5.777 -9.746) 11.329 36.938 ( 0.000 1.122 7.474) 7.558 49.917 ( -0.000 -8.631 -12.097) 14.860 52.534 ( 0.000 -57.310 85.161) 102.649 ======================= Grid point 38 (22/120) ======================= q-point: (-0.25 -0.03 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.743 ( 3.659 -3.659 -14.576) 15.467 1.008 ( 11.662 -11.662 -12.191) 20.509 1.626 ( 10.343 -10.343 -26.800) 30.532 2.086 ( -1.311 1.311 -0.643) 1.963 2.129 ( 1.037 -1.037 -3.676) 3.958 2.893 ( -1.228 1.228 4.755) 5.063 3.234 ( -1.573 1.573 1.477) 2.670 3.342 ( 0.795 -0.795 4.263) 4.409 3.523 ( 4.847 -4.847 1.119) 6.945 3.697 ( 1.218 -1.218 2.721) 3.221 3.729 ( 2.619 -2.619 2.314) 4.367 4.165 ( 2.152 -2.152 1.230) 3.282 4.459 ( -8.521 8.521 -5.825) 13.384 4.633 ( -0.151 0.151 0.379) 0.435 5.116 ( -1.159 1.159 -6.974) 7.164 5.663 ( -8.973 8.973 3.432) 13.145 18.606 ( 0.508 -0.508 0.419) 0.832 18.792 ( -0.254 0.254 -0.140) 0.386 35.673 ( 0.571 -0.571 0.330) 0.872 35.805 ( 4.780 -4.780 2.529) 7.217 36.514 ( -5.027 5.027 -8.900) 11.391 36.950 ( -0.628 0.628 7.527) 7.579 49.792 ( 2.571 -2.571 -10.037) 10.675 51.763 ( 66.768 -66.768 75.316) 120.783 ======================= Grid point 40 (23/120) ======================= q-point: (-0.25 -0.03 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.193 ( 14.872 -6.320 -7.416) 17.779 1.418 ( 10.564 3.909 -13.249) 17.390 1.971 ( -2.522 -0.197 0.917) 2.691 2.104 ( 0.644 2.150 -2.530) 3.382 2.260 ( 12.850 11.096 -9.246) 19.332 2.873 ( 1.088 -3.363 6.232) 7.165 3.243 ( 2.528 -4.220 2.439) 5.491 3.415 ( 0.960 -5.555 2.091) 6.013 3.543 ( -2.886 -0.150 -0.461) 2.926 3.675 ( -1.970 3.230 1.794) 4.187 3.975 ( 8.861 0.104 2.760) 9.281 4.075 ( -9.608 -5.880 -10.359) 15.304 4.242 ( 1.130 3.346 -0.338) 3.548 4.493 ( -5.962 5.544 0.175) 8.143 5.023 ( -3.803 -0.990 -6.361) 7.477 5.430 ( -1.746 -5.336 8.678) 10.336 18.655 ( 1.917 0.575 0.582) 2.085 18.749 ( -1.900 0.599 -0.192) 2.002 35.774 ( 3.566 -2.807 0.297) 4.548 35.917 ( 0.353 -0.152 1.480) 1.529 36.337 ( -3.067 -2.021 -10.394) 11.024 36.910 ( -1.200 -0.538 7.316) 7.433 50.076 ( 10.570 -2.064 -19.709) 22.459 53.237 ( 0.780 12.777 71.507) 72.644 ======================= Grid point 41 (24/120) ======================= q-point: (-0.25 -0.03 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.374 ( 12.651 -2.691 -5.040) 13.881 1.648 ( 6.779 2.425 -12.091) 14.072 1.859 ( -2.612 -3.026 1.893) 4.423 2.136 ( -2.348 3.456 -4.958) 6.484 2.722 ( 6.369 11.680 1.665) 13.407 2.827 ( 3.355 -4.589 7.432) 9.357 3.174 ( 2.506 -7.209 0.759) 7.670 3.264 ( -4.550 -7.391 2.092) 8.928 3.471 ( -0.768 -0.830 -3.738) 3.906 3.686 ( -2.424 3.399 1.622) 4.479 3.853 ( -5.488 -2.463 -8.041) 10.042 4.136 ( 8.447 -1.034 4.045) 9.422 4.374 ( 3.148 5.407 -0.714) 6.297 4.492 ( -5.669 5.892 0.529) 8.193 4.912 ( -4.779 -2.084 -5.700) 7.725 5.307 ( 2.126 -7.767 7.452) 10.972 18.701 ( 1.124 0.460 0.124) 1.221 18.722 ( -1.454 0.568 0.253) 1.581 35.776 ( 2.813 -3.227 0.043) 4.281 35.838 ( -3.681 -3.811 0.250) 5.304 36.280 ( -0.053 -1.063 -10.082) 10.138 36.877 ( -0.821 -0.828 7.209) 7.303 50.235 ( 9.452 -1.685 -28.823) 30.380 53.194 ( -23.107 11.066 53.548) 59.361 ======================= Grid point 42 (25/120) ======================= q-point: (-0.25 -0.03 0.59) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.526 ( 6.687 -2.144 -3.252) 7.738 1.683 ( -1.430 -0.426 1.361) 2.020 1.880 ( 5.822 -1.447 -11.030) 12.556 2.145 ( -3.570 3.568 -6.022) 7.857 2.749 ( 1.967 -4.645 7.122) 8.727 2.947 ( -1.149 4.508 8.835) 9.985 3.064 ( -2.832 -3.635 0.046) 4.608 3.109 ( 3.836 -5.640 1.746) 7.041 3.497 ( 1.741 0.929 -5.141) 5.507 3.711 ( -1.908 3.318 1.306) 4.044 3.753 ( -3.125 0.104 -4.676) 5.625 4.237 ( 6.227 -3.392 5.065) 8.714 4.491 ( -5.638 5.963 0.020) 8.207 4.544 ( 3.556 4.054 -0.972) 5.480 4.772 ( -4.711 -2.351 -5.384) 7.531 5.228 ( 5.538 -7.854 5.286) 10.968 18.686 ( -1.459 0.520 -0.422) 1.605 18.744 ( 0.962 0.092 0.534) 1.104 35.703 ( -2.269 -2.315 -0.487) 3.278 35.769 ( 2.729 -3.108 -0.063) 4.137 36.274 ( 0.752 -0.714 -9.570) 9.626 36.854 ( -0.101 -0.585 7.211) 7.235 50.346 ( 6.148 -2.842 -34.771) 35.424 52.974 ( -24.040 16.388 45.356) 53.885 ======================= Grid point 46 (26/120) ======================= q-point: ( 0.18 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.811 ( 0.000 13.485 13.293) 18.935 0.906 ( 0.000 19.092 5.772) 19.945 1.404 ( 0.000 26.571 11.822) 29.082 2.044 ( 0.000 -1.527 1.094) 1.878 2.101 ( 0.000 0.546 0.605) 0.815 2.962 ( -0.000 0.731 -1.828) 1.968 3.320 ( -0.000 1.520 -3.725) 4.023 3.456 ( 0.000 1.873 2.282) 2.953 3.584 ( -0.000 1.042 -6.093) 6.182 3.695 ( -0.000 -0.919 -2.137) 2.326 3.852 ( -0.000 6.741 -0.922) 6.804 4.141 ( 0.000 -12.741 15.343) 19.943 4.186 ( -0.000 0.600 -0.238) 0.646 4.533 ( 0.000 -5.011 -0.231) 5.016 4.997 ( 0.000 -2.265 2.966) 3.732 5.673 ( -0.000 -3.456 -3.941) 5.242 18.629 ( -0.000 1.415 -0.614) 1.542 18.767 ( 0.000 -1.421 0.219) 1.438 35.744 ( -0.000 3.480 -0.166) 3.484 35.917 ( -0.000 3.434 -4.070) 5.325 36.256 ( 0.000 -5.341 9.356) 10.773 37.052 ( -0.000 -1.229 -3.916) 4.104 49.731 ( 0.000 4.548 6.521) 7.950 54.604 ( -0.000 24.722 -113.498) 116.160 ======================= Grid point 47 (27/120) ======================= q-point: ( 0.18 -0.04 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.063 ( -2.740 15.661 5.894) 16.956 1.166 ( -2.547 15.109 10.221) 18.419 1.985 ( 1.912 0.041 -0.595) 2.003 2.077 ( 0.237 1.986 0.377) 2.036 2.123 ( 13.943 15.813 4.785) 21.618 2.968 ( -2.016 1.807 -3.302) 4.270 3.289 ( -7.103 2.778 -2.211) 7.941 3.431 ( -3.442 0.921 0.840) 3.661 3.560 ( -1.026 -4.615 -2.783) 5.486 3.698 ( 2.230 -3.074 -0.391) 3.817 3.862 ( -4.842 -7.758 10.024) 13.569 4.008 ( 0.278 9.161 -0.697) 9.192 4.238 ( 4.095 0.743 0.182) 4.166 4.498 ( 5.806 -5.850 -0.259) 8.247 4.934 ( -0.770 -3.609 2.742) 4.598 5.570 ( -5.877 -1.132 -5.216) 7.939 18.666 ( 0.488 1.792 -0.466) 1.915 18.748 ( 1.045 -2.022 -0.009) 2.276 35.779 ( -2.761 3.382 -0.162) 4.369 35.953 ( -0.723 -0.314 -2.386) 2.513 36.151 ( -2.094 -2.746 8.165) 8.865 37.021 ( -0.554 -1.329 -3.811) 4.074 49.776 ( -5.456 6.669 10.437) 13.534 54.602 ( 6.751 -26.467 -59.146) 65.149 ======================= Grid point 48 (28/120) ======================= q-point: ( 0.18 -0.04 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.296 ( -2.584 14.397 2.548) 14.847 1.413 ( 1.819 10.429 9.999) 14.562 1.902 ( -3.067 -3.273 -1.636) 4.775 2.046 ( -0.487 -0.850 3.467) 3.603 2.753 ( 16.214 9.699 -1.243) 18.935 2.956 ( -3.596 3.243 -4.982) 6.948 3.195 ( -8.341 4.011 -1.248) 9.339 3.305 ( -7.800 -7.069 -1.835) 10.686 3.399 ( -2.103 -1.533 3.381) 4.266 3.671 ( 1.680 -3.056 3.551) 4.978 3.753 ( 1.725 -2.779 1.168) 3.473 4.188 ( -0.543 9.218 -1.282) 9.322 4.360 ( 5.487 2.254 0.564) 5.959 4.501 ( 6.100 -6.035 -0.362) 8.588 4.831 ( -1.720 -4.727 2.504) 5.619 5.426 ( -9.185 1.537 -4.276) 10.248 18.700 ( 0.244 -0.049 0.127) 0.279 18.731 ( 0.874 -0.625 -0.468) 1.173 35.776 ( -3.183 2.414 0.025) 3.995 35.846 ( -4.513 -4.253 -0.541) 6.225 36.112 ( -0.565 0.648 6.488) 6.545 36.986 ( -0.745 -0.933 -3.750) 3.935 49.800 ( -6.134 7.584 14.953) 17.853 54.103 ( 9.589 -37.100 -35.099) 51.964 ======================= Grid point 49 (29/120) ======================= q-point: ( 0.18 -0.04 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.476 ( -2.597 8.240 1.609) 8.788 1.583 ( -0.750 5.480 8.155) 9.854 1.808 ( -2.419 -0.005 -0.991) 2.614 2.028 ( 0.257 -0.850 4.824) 4.905 2.872 ( -2.848 0.515 -4.437) 5.297 3.063 ( -2.560 -3.648 -0.345) 4.470 3.075 ( -0.126 1.614 -3.543) 3.895 3.180 ( -1.225 3.281 -5.355) 6.398 3.395 ( 0.933 1.825 5.151) 5.544 3.651 ( 0.980 -1.547 3.295) 3.770 3.754 ( 3.454 -3.077 -0.931) 4.718 4.308 ( -3.239 6.687 -2.105) 7.722 4.490 ( 6.397 -5.707 0.056) 8.573 4.524 ( 4.568 2.801 0.910) 5.435 4.694 ( -2.358 -5.397 2.452) 6.380 5.311 ( -9.334 5.778 -2.974) 11.373 18.680 ( 0.458 -1.446 0.236) 1.535 18.753 ( 0.182 0.730 -0.358) 0.833 35.695 ( -2.397 -2.371 0.310) 3.386 35.768 ( -3.083 2.547 0.039) 3.999 36.119 ( -0.552 0.882 5.703) 5.798 36.963 ( -0.446 -0.222 -3.757) 3.790 49.824 ( -6.315 7.174 17.777) 20.184 53.709 ( 19.422 -31.086 -27.063) 45.562 ======================= Grid point 54 (30/120) ======================= q-point: ( 0.18 -0.04 -0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.470 ( -6.114 6.114 12.300) 15.035 0.715 ( -8.750 8.750 17.977) 21.824 1.201 ( -22.567 22.567 13.956) 34.832 2.072 ( 0.224 -0.224 2.007) 2.032 2.078 ( 0.220 -0.220 0.145) 0.343 2.952 ( 0.313 -0.313 -1.497) 1.561 3.254 ( 2.232 -2.232 -0.590) 3.212 3.402 ( -0.039 0.039 -1.312) 1.314 3.587 ( -4.441 4.441 -6.651) 9.148 3.739 ( -1.277 1.277 -1.565) 2.390 3.762 ( -2.386 2.386 -1.014) 3.523 4.184 ( -2.053 2.053 -0.619) 2.969 4.262 ( 11.971 -11.971 14.956) 22.590 4.640 ( -0.035 0.035 -0.293) 0.297 5.018 ( 0.965 -0.965 3.057) 3.348 5.701 ( 6.012 -6.012 -0.500) 8.517 18.616 ( -0.682 0.682 -0.545) 1.108 18.793 ( 0.001 -0.001 -0.208) 0.208 35.678 ( -0.543 0.543 -0.162) 0.785 35.876 ( -4.076 4.076 -4.995) 7.627 36.320 ( 5.650 -5.650 10.778) 13.417 37.064 ( 0.694 -0.694 -3.949) 4.069 49.637 ( 0.362 -0.362 5.492) 5.515 54.069 ( -68.632 68.632 -158.058) 185.480 ======================= Grid point 55 (31/120) ======================= q-point: (-0.38 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.480 ( -0.000 -11.848 -6.664) 13.593 1.501 ( -0.000 -11.607 -8.814) 14.574 1.988 ( -0.000 4.245 -1.333) 4.449 2.105 ( -0.000 4.519 -0.196) 4.523 2.437 ( -0.000 -7.783 -17.409) 19.069 2.772 ( 0.000 -1.044 7.805) 7.874 3.211 ( 0.000 -4.197 3.333) 5.359 3.465 ( 0.000 0.504 1.909) 1.974 3.547 ( -0.000 -1.362 -0.440) 1.431 3.573 ( 0.000 0.393 2.967) 2.993 3.896 ( 0.000 -8.768 5.122) 10.154 4.184 ( -0.000 -0.685 -0.179) 0.707 4.371 ( -0.000 9.737 -8.023) 12.616 4.409 ( -0.000 5.829 0.682) 5.869 5.197 ( -0.000 4.007 -9.854) 10.637 5.290 ( 0.000 4.029 10.270) 11.032 18.639 ( 0.000 -1.931 0.423) 1.977 18.752 ( -0.000 1.859 -0.501) 1.925 35.803 ( 0.000 -3.717 0.303) 3.730 35.880 ( 0.000 -2.565 1.574) 3.010 36.564 ( -0.000 2.965 -10.155) 10.579 36.742 ( 0.000 1.038 9.988) 10.042 50.515 ( -0.000 -17.727 -23.711) 29.605 51.834 ( 0.000 -14.502 53.348) 55.284 ======================= Grid point 56 (32/120) ======================= q-point: (-0.38 -0.05 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.145 ( -3.179 -9.279 -11.692) 15.261 1.444 ( 9.656 -11.039 -9.610) 17.535 2.038 ( -2.388 4.089 -0.764) 4.796 2.182 ( 3.048 -1.300 -7.961) 8.623 2.356 ( 5.752 -6.523 -18.640) 20.569 2.725 ( -3.757 0.966 9.012) 9.812 3.166 ( -0.030 0.405 2.971) 2.999 3.315 ( -5.620 -3.754 3.380) 7.556 3.565 ( 2.046 -0.791 0.366) 2.224 3.640 ( 4.551 -0.262 3.400) 5.687 3.761 ( 0.887 -6.265 4.159) 7.573 4.185 ( 2.697 -2.430 1.275) 3.848 4.413 ( -6.370 6.832 -4.498) 10.368 4.591 ( 2.542 3.446 -0.230) 4.289 5.249 ( -1.546 2.963 -9.944) 10.490 5.369 ( -6.622 9.735 7.470) 13.944 18.614 ( 0.565 -1.227 0.383) 1.404 18.783 ( 0.013 1.130 -0.303) 1.170 35.701 ( -1.716 -2.966 0.514) 3.465 35.846 ( 2.739 -3.569 1.686) 4.804 36.608 ( -2.390 3.734 -9.214) 10.225 36.758 ( -0.492 1.002 9.991) 10.053 50.230 ( 4.379 -14.384 -18.801) 24.074 51.530 ( 22.117 -33.942 49.823) 64.215 ======================= Grid point 59 (33/120) ======================= q-point: (-0.38 -0.05 0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.569 ( 10.907 -6.056 -5.482) 13.627 1.776 ( 0.190 0.231 -3.490) 3.503 1.884 ( 2.381 1.294 -1.257) 2.987 2.075 ( -5.891 6.247 0.767) 8.621 2.612 ( 4.413 4.361 -7.991) 10.117 2.768 ( 2.035 -2.776 7.338) 8.105 3.269 ( 4.374 -4.078 1.242) 6.108 3.351 ( -3.519 -5.342 1.271) 6.522 3.537 ( 0.214 -0.379 -1.492) 1.554 3.597 ( -2.186 1.519 1.809) 3.218 4.062 ( 9.365 -1.653 6.092) 11.294 4.089 ( -8.908 -3.441 -8.512) 12.793 4.286 ( 3.097 4.376 -0.341) 5.372 4.376 ( -5.734 5.383 0.086) 7.865 5.100 ( -4.359 -1.829 -9.392) 10.514 5.236 ( 1.975 -3.686 10.506) 11.307 18.684 ( 2.206 0.414 0.483) 2.296 18.717 ( -2.177 0.361 -0.413) 2.245 35.834 ( 3.012 -2.667 0.058) 4.024 35.884 ( -1.700 -1.737 0.541) 2.490 36.514 ( -0.831 -0.993 -10.904) 10.981 36.721 ( -0.592 -0.589 9.819) 9.855 50.853 ( 14.815 2.329 -33.929) 37.096 51.940 ( -11.255 7.565 50.067) 51.871 ======================= Grid point 60 (34/120) ======================= q-point: ( 0.62 -0.05 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.590 ( -6.322 -2.277 3.293) 7.483 1.685 ( 8.060 -3.658 -1.329) 8.951 2.061 ( -3.984 6.181 -0.895) 7.409 2.115 ( 5.528 3.531 -5.560) 8.599 2.677 ( -3.940 1.090 2.639) 4.865 2.768 ( 2.635 -1.776 5.633) 6.468 3.164 ( -3.648 -5.872 0.007) 6.913 3.207 ( 1.553 -6.497 -0.246) 6.685 3.565 ( 1.695 1.741 -3.514) 4.272 3.606 ( -0.537 1.962 2.460) 3.192 3.894 ( -6.285 -1.350 -7.293) 9.722 4.178 ( 7.574 -3.158 6.929) 10.740 4.383 ( -4.718 5.580 -0.157) 7.309 4.473 ( 5.339 4.969 -0.454) 7.307 4.968 ( -3.517 -3.856 -8.471) 9.950 5.217 ( 4.737 -5.187 8.514) 11.037 18.684 ( -2.007 0.597 -0.461) 2.144 18.731 ( 1.833 0.246 0.441) 1.901 35.768 ( -3.527 -3.403 -0.366) 4.915 35.831 ( 2.568 -3.005 -0.171) 3.956 36.497 ( 0.659 -0.896 -10.945) 11.001 36.700 ( 0.153 -1.041 9.709) 9.766 51.129 ( 7.367 3.671 -43.933) 44.697 51.776 ( -21.782 11.462 45.349) 51.598 ======================= Grid point 61 (35/120) ======================= q-point: ( 0.62 -0.05 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.491 ( -3.511 3.511 6.315) 8.033 1.745 ( 5.529 -5.529 -2.182) 8.118 2.061 ( -6.703 6.703 4.370) 10.439 2.249 ( 4.104 -4.104 -13.891) 15.055 2.607 ( -4.032 4.032 8.724) 10.422 2.776 ( 1.842 -1.842 5.417) 6.011 3.060 ( 1.455 -1.455 -0.859) 2.230 3.154 ( 2.975 -2.975 0.316) 4.219 3.614 ( -0.918 0.918 -1.868) 2.275 3.624 ( 0.018 -0.018 0.390) 0.391 3.816 ( -2.536 2.536 -6.161) 7.129 4.221 ( 5.348 -5.348 7.372) 10.562 4.393 ( -5.061 5.061 -0.509) 7.175 4.601 ( -0.031 0.031 -0.612) 0.614 4.871 ( 1.625 -1.625 -8.211) 8.527 5.214 ( 5.557 -5.557 7.448) 10.828 18.670 ( -1.263 1.263 -0.523) 1.861 18.752 ( 0.777 -0.777 0.337) 1.149 35.691 ( -0.101 0.101 -0.513) 0.532 35.826 ( 2.722 -2.722 -0.327) 3.863 36.496 ( 0.933 -0.933 -10.857) 10.937 36.691 ( 0.854 -0.854 9.676) 9.751 51.239 ( -0.251 0.251 -48.067) 48.068 51.661 ( -18.593 18.593 43.708) 51.008 ======================= Grid point 64 (36/120) ======================= q-point: ( 0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.326 ( -0.000 17.078 0.000) 17.078 0.435 ( -0.000 22.557 0.000) 22.557 0.665 ( -0.000 34.448 0.000) 34.448 2.057 ( 0.000 -0.870 -0.000) 0.870 2.076 ( -0.000 0.988 0.000) 0.988 2.964 ( -0.000 0.386 0.000) 0.386 3.330 ( -0.000 1.686 0.000) 1.686 3.410 ( -0.000 0.103 0.000) 0.103 3.715 ( 0.000 -1.675 -0.000) 1.675 3.765 ( -0.000 3.460 0.000) 3.460 3.795 ( 0.000 -0.612 -0.000) 0.612 4.004 ( 0.000 -5.467 -0.000) 5.467 4.173 ( -0.000 1.490 0.000) 1.490 4.612 ( 0.000 -2.935 -0.000) 2.935 4.998 ( 0.000 -0.935 -0.000) 0.935 5.742 ( 0.000 -1.140 -0.000) 1.140 18.616 ( -0.000 0.743 0.000) 0.743 18.786 ( 0.000 -0.773 -0.000) 0.773 35.690 ( -0.000 2.221 0.000) 2.221 35.968 ( -0.000 0.621 0.000) 0.621 36.172 ( 0.000 -1.513 -0.000) 1.513 37.110 ( 0.000 -0.744 -0.000) 0.744 49.623 ( -0.000 1.358 0.000) 1.358 56.524 ( 0.000 -18.404 -0.000) 18.404 ======================= Grid point 65 (37/120) ======================= q-point: ( 0.06 -0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.670 ( -8.708 21.761 0.000) 23.438 0.713 ( 6.867 14.321 0.000) 15.882 1.596 ( 23.515 26.851 0.000) 35.692 2.030 ( -0.351 -1.562 -0.000) 1.601 2.082 ( -1.387 0.128 0.000) 1.393 2.973 ( -0.565 0.842 0.000) 1.014 3.263 ( -8.177 2.083 0.000) 8.438 3.407 ( -0.794 0.080 0.000) 0.798 3.692 ( 1.564 -2.661 -0.000) 3.086 3.778 ( 0.602 -1.084 -0.000) 1.240 3.832 ( -5.684 -8.207 -0.000) 9.983 3.863 ( 0.491 6.574 0.000) 6.592 4.222 ( 3.040 1.131 -0.000) 3.244 4.599 ( 4.646 -4.210 -0.000) 6.269 4.961 ( -0.823 -2.121 -0.000) 2.275 5.655 ( -5.343 -2.079 0.000) 5.733 18.642 ( 0.586 1.299 0.000) 1.425 18.782 ( 1.210 -1.419 -0.000) 1.865 35.717 ( -2.036 3.059 0.000) 3.674 35.989 ( 0.422 1.073 0.000) 1.153 36.105 ( -2.508 -3.316 -0.000) 4.158 37.084 ( -0.656 -1.230 -0.000) 1.394 49.595 ( -5.403 2.550 0.000) 5.974 55.984 ( -5.351 -31.901 -0.000) 32.347 ======================= Grid point 66 (38/120) ======================= q-point: ( 0.06 -0.06 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( -0.461 17.185 0.000) 17.191 1.089 ( 6.760 11.158 0.000) 13.046 1.977 ( -1.482 -3.191 -0.000) 3.519 2.022 ( -3.110 -0.575 0.000) 3.163 2.470 ( 21.218 19.561 -0.000) 28.859 2.968 ( -1.880 1.043 0.000) 2.150 3.144 ( -7.771 1.712 0.000) 7.958 3.376 ( -1.627 -0.891 0.000) 1.855 3.509 ( -9.092 -9.602 -0.000) 13.224 3.664 ( 0.391 -2.051 -0.000) 2.088 3.787 ( 2.754 -1.499 -0.000) 3.136 4.029 ( 1.609 8.168 0.000) 8.325 4.320 ( 4.220 1.854 -0.000) 4.609 4.609 ( 4.695 -4.306 -0.000) 6.371 4.884 ( -1.788 -3.401 -0.000) 3.842 5.478 ( -8.506 -2.243 0.000) 8.797 18.682 ( 0.761 1.322 0.000) 1.525 18.767 ( 0.413 -1.830 -0.000) 1.876 35.728 ( -2.268 2.371 0.000) 3.281 35.951 ( -4.948 -5.132 -0.000) 7.128 36.019 ( 0.432 1.130 0.000) 1.209 37.044 ( -0.923 -1.221 -0.000) 1.531 49.547 ( -5.347 3.567 0.000) 6.428 55.217 ( -5.928 -34.459 -0.000) 34.965 ======================= Grid point 67 (39/120) ======================= q-point: ( 0.06 -0.06 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.259 ( 1.577 11.817 0.000) 11.922 1.367 ( 3.978 6.832 0.000) 7.905 1.856 ( -3.365 -2.922 0.000) 4.457 1.979 ( -1.271 -0.148 0.000) 1.279 2.918 ( -2.760 -0.592 0.000) 2.823 3.040 ( -1.004 3.026 0.000) 3.189 3.115 ( 6.324 8.175 0.000) 10.335 3.197 ( -3.750 -4.656 -0.000) 5.979 3.322 ( -1.454 -1.278 0.000) 1.936 3.639 ( 0.238 -1.106 -0.000) 1.131 3.813 ( 3.009 -1.853 -0.000) 3.534 4.197 ( 0.355 6.612 0.000) 6.622 4.451 ( 4.647 3.053 -0.000) 5.561 4.609 ( 4.444 -4.856 -0.000) 6.582 4.766 ( -2.587 -4.565 -0.000) 5.247 5.278 ( -9.711 0.435 0.000) 9.721 18.700 ( -0.102 -0.615 -0.000) 0.624 18.750 ( 0.494 -0.137 -0.000) 0.513 35.723 ( -2.183 1.584 0.000) 2.698 35.759 ( -4.506 -4.155 0.000) 6.129 36.044 ( 0.099 0.839 0.000) 0.844 37.010 ( -0.679 -0.716 -0.000) 0.987 49.531 ( -4.530 4.385 0.000) 6.305 54.572 ( 2.128 -27.380 -0.000) 27.462 ======================= Grid point 68 (40/120) ======================= q-point: ( 0.06 -0.06 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.400 ( -3.961 3.961 0.000) 5.602 1.474 ( -1.027 1.027 0.000) 1.452 1.790 ( -0.646 0.646 0.000) 0.913 1.964 ( -0.438 0.438 0.000) 0.619 2.868 ( -1.695 1.695 0.000) 2.396 3.034 ( -3.703 3.703 0.000) 5.237 3.044 ( 0.673 -0.673 -0.000) 0.952 3.293 ( 0.013 -0.013 -0.000) 0.019 3.364 ( 2.028 -2.028 -0.000) 2.868 3.632 ( 0.553 -0.553 -0.000) 0.782 3.825 ( 2.448 -2.448 -0.000) 3.462 4.266 ( -3.065 3.065 0.000) 4.335 4.574 ( 0.088 -0.088 -0.000) 0.124 4.609 ( 5.135 -5.135 -0.000) 7.263 4.643 ( 1.405 -1.405 -0.000) 1.986 5.179 ( -6.332 6.332 0.000) 8.954 18.686 ( 0.457 -0.457 -0.000) 0.646 18.759 ( -0.009 0.009 0.000) 0.013 35.667 ( -0.055 0.055 0.000) 0.078 35.718 ( -1.918 1.918 0.000) 2.713 36.053 ( -0.378 0.378 0.000) 0.535 36.996 ( -0.035 0.035 0.000) 0.050 49.532 ( -4.426 4.426 0.000) 6.259 54.325 ( 14.939 -14.939 -0.000) 21.128 ======================= Grid point 74 (41/120) ======================= q-point: (-0.51 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.735 ( 0.000 -5.195 -0.242) 5.200 1.835 ( -0.000 -6.729 -5.641) 8.781 1.870 ( 0.000 6.128 1.849) 6.401 1.944 ( 0.000 7.572 2.341) 7.925 2.632 ( 0.000 1.273 7.236) 7.347 2.804 ( -0.000 -0.168 -11.904) 11.905 3.279 ( 0.000 -7.070 0.842) 7.120 3.401 ( -0.000 3.815 -0.179) 3.819 3.536 ( 0.000 -1.480 1.889) 2.400 3.570 ( -0.000 -0.695 -0.385) 0.794 3.940 ( 0.000 -9.524 8.012) 12.446 4.222 ( -0.000 -1.416 -1.473) 2.043 4.294 ( -0.000 4.350 0.853) 4.433 4.320 ( -0.000 10.263 -5.656) 11.719 5.055 ( 0.000 -1.792 10.500) 10.652 5.326 ( -0.000 3.823 -10.773) 11.431 18.671 ( 0.000 -2.207 0.435) 2.249 18.723 ( -0.000 2.212 -0.499) 2.267 35.864 ( 0.000 -2.963 -0.116) 2.965 35.883 ( 0.000 -0.244 0.802) 0.838 36.518 ( 0.000 0.325 10.998) 11.003 36.727 ( -0.000 0.597 -9.376) 9.395 51.028 ( 0.000 4.983 35.748) 36.093 51.522 ( -0.000 -23.994 -37.639) 44.637 ======================= Grid point 75 (42/120) ======================= q-point: (-0.51 -0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.509 ( -4.635 -8.193 -7.470) 12.017 1.782 ( 7.665 -8.195 -5.388) 12.448 1.933 ( -4.721 6.855 0.717) 8.355 2.177 ( 5.926 7.225 2.672) 9.719 2.600 ( -2.093 -3.764 3.882) 5.799 2.794 ( 0.357 -0.760 -14.922) 14.945 3.148 ( -1.035 -4.274 1.714) 4.720 3.326 ( -7.070 -2.630 1.746) 7.743 3.535 ( 1.895 0.645 1.728) 2.645 3.598 ( 2.871 -0.037 1.328) 3.163 3.782 ( 0.102 -6.685 6.175) 9.101 4.214 ( 3.281 -2.747 0.470) 4.305 4.368 ( -2.387 5.592 -2.430) 6.548 4.526 ( 2.048 6.345 -2.461) 7.107 5.045 ( -4.174 4.916 9.774) 11.710 5.381 ( -2.584 4.500 -10.282) 11.517 18.636 ( 0.473 -1.824 0.379) 1.922 18.763 ( 0.076 1.741 -0.415) 1.791 35.757 ( -2.879 -3.988 0.537) 4.948 35.868 ( 0.763 -1.633 1.066) 2.094 36.527 ( -0.502 0.983 10.943) 10.999 36.739 ( -1.108 1.640 -8.747) 8.969 51.050 ( 6.189 -8.813 30.827) 32.654 51.102 ( 8.355 -25.285 -23.646) 35.613 ======================= Grid point 76 (43/120) ======================= q-point: (-0.51 -0.06 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.370 ( 2.672 -2.672 -10.079) 10.764 1.778 ( 8.449 -8.449 -6.154) 13.440 1.957 ( -5.287 5.287 0.574) 7.500 2.416 ( -4.394 4.394 12.532) 13.988 2.423 ( 4.916 -4.916 -7.529) 10.248 2.791 ( 0.856 -0.856 -15.465) 15.513 3.106 ( -0.840 0.840 2.865) 3.102 3.201 ( -0.009 0.009 0.760) 0.760 3.572 ( 0.716 -0.716 1.113) 1.505 3.641 ( 1.437 -1.437 3.055) 3.669 3.703 ( 3.177 -3.177 4.949) 6.685 4.222 ( 3.884 -3.884 1.318) 5.648 4.398 ( -4.080 4.080 -4.042) 7.045 4.607 ( -0.312 0.312 0.334) 0.553 5.059 ( -8.404 8.404 8.355) 14.528 5.399 ( -4.068 4.068 -9.978) 11.518 18.623 ( 1.113 -1.113 0.380) 1.620 18.782 ( -0.725 0.725 -0.280) 1.062 35.679 ( 0.548 -0.548 0.539) 0.944 35.859 ( 1.408 -1.408 1.183) 2.316 36.532 ( -0.893 0.893 10.871) 10.944 36.744 ( -1.864 1.864 -8.451) 8.853 50.905 ( 19.638 -19.638 -26.827) 38.613 51.039 ( 11.275 -11.275 36.129) 39.490 ======================= Grid point 80 (44/120) ======================= q-point: ( 0.49 -0.06 -0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.294 ( -9.329 0.057 8.690) 12.750 1.767 ( -6.675 6.031 10.766) 14.030 1.885 ( 4.412 -3.752 -1.915) 6.100 2.286 ( 2.073 7.073 5.539) 9.220 2.615 ( -4.263 0.905 -1.580) 4.636 2.636 ( -4.073 0.010 0.283) 4.083 3.133 ( -0.565 -3.915 -0.861) 4.048 3.251 ( 0.308 -5.061 -2.975) 5.878 3.559 ( 1.446 -0.154 1.811) 2.323 3.681 ( 2.212 1.795 -2.885) 4.055 3.900 ( -6.336 0.779 -5.287) 8.289 4.158 ( 7.011 -5.112 8.769) 12.336 4.315 ( -3.396 4.489 -0.546) 5.655 4.576 ( 3.931 3.488 -0.487) 5.277 5.130 ( 2.149 -6.204 -8.539) 10.772 5.137 ( 4.088 -3.231 7.664) 9.268 18.659 ( -1.716 0.995 -0.534) 2.054 18.757 ( 1.498 -0.143 0.148) 1.512 35.718 ( -2.479 -1.982 -0.391) 3.198 35.879 ( 1.417 -1.647 -0.754) 2.300 36.511 ( 1.711 -1.857 10.821) 11.111 36.724 ( 1.077 -0.907 -9.892) 9.991 50.638 ( -15.119 7.657 33.040) 37.133 52.193 ( -3.781 10.915 -59.358) 60.472 ======================= Grid point 83 (45/120) ======================= q-point: (-0.07 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.341 ( -0.000 -0.000 -17.089) 17.089 0.341 ( -0.000 -0.000 -17.089) 17.089 0.732 ( -0.000 -0.000 -36.695) 36.695 2.077 ( -0.000 -0.000 -1.151) 1.151 2.077 ( -0.000 -0.000 -1.151) 1.151 2.956 ( 0.000 0.000 0.779) 0.779 3.302 ( 0.000 0.000 1.176) 1.176 3.302 ( 0.000 0.000 1.176) 1.176 3.408 ( 0.000 0.000 0.243) 0.243 3.718 ( 0.000 0.000 1.325) 1.325 3.718 ( 0.000 0.000 1.325) 1.325 4.140 ( 0.000 0.000 0.673) 0.673 4.639 ( 0.000 0.000 0.126) 0.126 4.639 ( 0.000 0.000 0.126) 0.126 5.036 ( -0.000 -0.000 -3.190) 3.190 5.995 ( 0.000 0.000 2.720) 2.720 18.607 ( 0.000 0.000 0.222) 0.222 18.795 ( -0.000 -0.000 -0.163) 0.163 35.666 ( 0.000 0.000 0.184) 0.184 35.666 ( 0.000 0.000 0.184) 0.184 36.580 ( -0.000 -0.000 -2.453) 2.453 37.078 ( 0.000 0.000 4.000) 4.000 49.646 ( -0.000 -0.000 -3.444) 3.444 49.646 ( -0.000 -0.000 -3.444) 3.444 ======================= Grid point 85 (46/120) ======================= q-point: (-0.07 -0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.758 ( 8.674 8.674 -7.125) 14.186 1.040 ( 8.563 8.563 -14.180) 18.647 2.028 ( 7.484 7.484 -1.804) 10.736 2.033 ( -2.403 -2.403 1.235) 3.616 2.115 ( 14.462 14.462 -5.303) 21.128 2.926 ( -0.989 -0.989 3.608) 3.869 3.156 ( -2.792 -2.792 -0.285) 3.959 3.391 ( -0.752 -0.752 0.829) 1.349 3.593 ( -3.488 -3.488 2.932) 5.738 3.778 ( 0.103 0.103 0.452) 0.475 3.886 ( -6.878 -6.878 -10.560) 14.358 3.898 ( 4.606 4.606 0.602) 6.542 4.276 ( 2.744 2.744 0.236) 3.888 4.644 ( 0.186 0.186 0.648) 0.700 4.962 ( -2.053 -2.053 -2.783) 4.022 5.502 ( -5.271 -5.271 4.574) 8.745 18.653 ( 1.192 1.192 0.482) 1.753 18.786 ( -0.498 -0.498 0.422) 0.821 35.698 ( 0.429 0.429 0.104) 0.615 35.948 ( -0.156 -0.156 2.371) 2.382 36.156 ( -3.285 -3.285 -8.423) 9.619 37.029 ( -1.087 -1.087 3.847) 4.143 49.630 ( 0.154 0.154 -10.529) 10.531 54.941 ( -2.668 -2.668 72.098) 72.197 ======================= Grid point 86 (47/120) ======================= q-point: (-0.07 -0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.094 ( 8.533 8.533 -4.102) 12.745 1.341 ( 6.944 6.944 -10.660) 14.493 1.906 ( -3.855 -3.855 1.693) 5.708 2.044 ( -0.236 -0.236 -5.682) 5.692 2.824 ( 15.830 15.830 1.576) 22.443 2.881 ( -1.465 -1.465 5.564) 5.937 3.050 ( -2.577 -2.577 -0.489) 3.677 3.290 ( -6.123 -6.123 2.995) 9.162 3.402 ( -2.873 -2.873 -3.508) 5.368 3.714 ( -1.736 -1.736 -5.090) 5.651 3.816 ( 0.371 0.371 0.699) 0.874 4.078 ( 4.392 4.392 1.115) 6.310 4.394 ( 3.516 3.516 -0.262) 4.979 4.650 ( 0.116 0.116 0.647) 0.667 4.863 ( -3.138 -3.138 -2.495) 5.091 5.293 ( -5.555 -5.555 3.954) 8.795 18.696 ( 0.851 0.851 0.097) 1.208 18.756 ( -0.812 -0.812 0.477) 1.243 35.705 ( -0.032 -0.032 0.026) 0.052 35.844 ( -4.567 -4.567 0.522) 6.479 36.099 ( -0.096 -0.096 -6.569) 6.571 36.988 ( -0.979 -0.979 3.814) 4.057 49.651 ( 0.861 0.861 -16.004) 16.051 54.578 ( -12.170 -12.170 40.455) 43.964 ======================= Grid point 87 (48/120) ======================= q-point: (-0.07 -0.07 0.52) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.348 ( 4.015 4.015 -2.690) 6.283 1.534 ( 2.852 2.852 -9.513) 10.332 1.786 ( -1.929 -1.929 1.722) 3.225 2.035 ( -0.171 -0.171 -7.101) 7.105 2.816 ( -1.478 -1.478 5.580) 5.959 2.987 ( -0.700 -0.700 0.661) 1.190 3.076 ( -3.337 -3.337 0.796) 4.785 3.199 ( 2.877 2.877 6.960) 8.062 3.399 ( 2.390 2.390 -4.543) 5.662 3.675 ( -0.445 -0.445 -3.559) 3.614 3.831 ( 0.264 0.264 1.581) 1.624 4.199 ( 1.731 1.731 1.999) 3.160 4.535 ( 3.514 3.514 -0.606) 5.006 4.654 ( 0.187 0.187 0.251) 0.364 4.732 ( -3.501 -3.501 -2.251) 5.439 5.120 ( -2.828 -2.828 2.217) 4.572 18.697 ( -0.416 -0.416 -0.274) 0.648 18.751 ( 0.278 0.278 0.520) 0.652 35.694 ( -2.465 -2.465 -0.295) 3.499 35.701 ( -0.119 -0.119 -0.037) 0.172 36.105 ( 0.149 0.149 -5.663) 5.667 36.961 ( -0.392 -0.392 3.841) 3.881 49.681 ( 0.530 0.530 -19.437) 19.451 54.217 ( -5.451 -5.451 30.912) 31.858 ======================= Grid point 92 (49/120) ======================= q-point: ( 0.37 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.514 ( 0.000 10.283 10.702) 14.841 1.616 ( 0.000 12.823 3.639) 13.329 1.936 ( -0.000 -1.814 -1.340) 2.255 2.034 ( -0.000 -4.560 -1.839) 4.917 2.380 ( 0.000 11.164 7.289) 13.333 2.948 ( -0.000 2.875 -6.583) 7.184 3.353 ( -0.000 3.739 -2.511) 4.503 3.419 ( -0.000 -6.340 -1.348) 6.482 3.533 ( 0.000 -0.591 1.232) 1.366 3.605 ( -0.000 -1.612 -1.108) 1.956 3.944 ( 0.000 -9.869 9.964) 14.024 4.176 ( -0.000 11.594 -3.090) 11.999 4.221 ( 0.000 1.551 0.909) 1.798 4.320 ( 0.000 -4.721 -0.424) 4.740 4.951 ( 0.000 -4.571 6.608) 8.035 5.478 ( -0.000 1.302 -9.327) 9.417 18.690 ( -0.000 2.257 -0.542) 2.321 18.704 ( 0.000 -2.157 0.431) 2.200 35.858 ( -0.000 1.770 0.197) 1.781 35.917 ( -0.000 -1.365 -1.061) 1.729 36.313 ( 0.000 -1.260 10.246) 10.323 36.895 ( -0.000 -0.818 -7.098) 7.145 50.303 ( 0.000 9.767 21.850) 23.934 52.883 ( -0.000 -24.577 -52.989) 58.412 ======================= Grid point 93 (50/120) ======================= q-point: ( 0.37 -0.08 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.636 ( -2.963 4.822 4.385) 7.160 1.781 ( -4.268 6.941 0.851) 8.193 1.894 ( -0.099 2.241 2.135) 3.097 2.004 ( 3.969 -2.909 -0.105) 4.922 2.608 ( 7.474 2.143 0.248) 7.779 2.978 ( -3.283 3.780 -8.069) 9.496 3.254 ( -2.914 -7.451 -0.485) 8.016 3.340 ( -6.188 0.508 -0.912) 6.275 3.501 ( -0.574 0.082 1.664) 1.762 3.590 ( 2.194 -1.267 0.231) 2.544 3.772 ( -0.807 -6.273 7.098) 9.507 4.268 ( 3.189 -1.387 -0.517) 3.516 4.309 ( 2.470 1.733 -0.587) 3.073 4.413 ( 0.604 10.597 -1.689) 10.747 4.859 ( -1.465 -3.426 7.023) 7.950 5.485 ( -4.217 3.906 -8.448) 10.218 18.667 ( 0.415 -2.154 0.368) 2.225 18.735 ( 0.240 2.051 -0.459) 2.116 35.826 ( -3.076 -3.788 0.289) 4.889 35.868 ( -1.168 0.042 0.195) 1.185 36.302 ( -0.539 0.642 9.863) 9.899 36.881 ( -0.586 -0.083 -6.785) 6.811 50.435 ( -1.557 6.110 24.955) 25.739 52.379 ( 10.921 -36.944 -37.892) 54.036 ======================= Grid point 94 (51/120) ======================= q-point: (-0.63 -0.08 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.582 ( -1.259 -2.534 -4.157) 5.028 1.823 ( -4.987 7.393 0.018) 8.918 1.970 ( 5.144 -3.303 0.694) 6.153 2.055 ( -2.204 5.743 9.934) 11.684 2.678 ( 5.445 -6.157 -5.496) 9.888 2.979 ( -3.489 3.451 -8.548) 9.857 3.071 ( -3.109 -3.428 2.294) 5.166 3.248 ( -3.129 0.693 -3.468) 4.722 3.530 ( 0.924 1.460 3.152) 3.594 3.620 ( 2.301 -0.987 0.267) 2.518 3.676 ( 0.802 -3.952 4.733) 6.218 4.282 ( 4.953 -4.675 0.670) 6.843 4.401 ( -0.608 4.048 -3.361) 5.296 4.572 ( 0.471 4.341 -0.216) 4.372 4.779 ( -4.741 1.860 7.656) 9.195 5.477 ( -6.132 5.817 -7.425) 11.250 18.641 ( 0.839 -1.624 0.362) 1.863 18.768 ( -0.266 1.288 -0.326) 1.355 35.698 ( -1.930 -2.593 0.517) 3.273 35.851 ( -0.872 0.306 0.599) 1.102 36.307 ( -0.799 1.053 9.551) 9.642 36.872 ( -0.881 0.609 -6.607) 6.693 50.489 ( -1.126 2.500 26.893) 27.032 52.003 ( 22.944 -34.223 -31.048) 51.592 ======================= Grid point 99 (52/120) ======================= q-point: ( 0.37 -0.08 -0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.939 ( -6.443 6.443 10.591) 13.972 1.354 ( -7.305 7.305 15.752) 18.837 2.003 ( 3.121 -3.121 -1.632) 4.706 2.106 ( -6.905 6.905 6.210) 11.572 2.257 ( -11.376 11.376 9.187) 18.527 2.820 ( 2.397 -2.397 -7.108) 7.875 3.160 ( 2.337 -2.337 -0.085) 3.306 3.340 ( 0.975 -0.975 -4.014) 4.244 3.571 ( 1.713 -1.713 0.178) 2.429 3.751 ( -0.552 0.552 -1.966) 2.115 3.869 ( -4.426 4.426 -2.538) 6.754 4.108 ( 8.324 -8.324 10.759) 15.948 4.268 ( -3.118 3.118 -0.714) 4.467 4.629 ( -0.003 0.003 -0.793) 0.794 5.050 ( 2.334 -2.334 6.265) 7.081 5.381 ( 6.062 -6.062 -7.334) 11.282 18.642 ( -1.267 1.267 -0.604) 1.891 18.779 ( 0.565 -0.565 -0.209) 0.825 35.695 ( -0.476 0.476 -0.249) 0.718 35.911 ( -0.433 0.433 -1.538) 1.655 36.348 ( 3.457 -3.457 10.495) 11.578 36.917 ( 1.028 -1.028 -7.366) 7.509 49.931 ( -4.538 4.538 19.493) 20.522 53.345 ( -18.199 18.199 -80.287) 84.311 ======================= Grid point 101 (53/120) ======================= q-point: (-0.20 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.793 ( -0.000 -11.535 -13.491) 17.750 0.808 ( -0.000 -12.274 -13.254) 18.065 1.525 ( -0.000 -8.472 -31.783) 32.893 2.100 ( -0.000 0.933 -2.093) 2.291 2.116 ( -0.000 -0.566 -2.010) 2.088 2.907 ( 0.000 0.628 4.264) 4.310 3.248 ( 0.000 1.254 3.205) 3.442 3.367 ( 0.000 -7.982 4.288) 9.060 3.436 ( 0.000 -3.007 -0.297) 3.021 3.672 ( 0.000 0.853 2.497) 2.639 3.717 ( 0.000 -3.778 2.476) 4.517 4.142 ( 0.000 -1.960 1.207) 2.302 4.569 ( -0.000 6.894 -3.406) 7.689 4.606 ( -0.000 3.044 0.259) 3.055 5.127 ( -0.000 1.195 -7.114) 7.213 5.768 ( 0.000 12.030 3.356) 12.489 18.602 ( 0.000 -0.330 0.363) 0.491 18.793 ( -0.000 0.716 -0.338) 0.792 35.682 ( 0.000 -2.222 0.366) 2.252 35.738 ( 0.000 -6.450 2.286) 6.843 36.571 ( -0.000 6.572 -7.507) 9.978 36.956 ( 0.000 0.661 7.565) 7.594 49.788 ( -0.000 -4.721 -7.867) 9.175 50.956 ( 0.000 -98.946 51.604) 111.594 ======================= Grid point 104 (54/120) ======================= q-point: (-0.20 -0.09 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.129 ( 12.465 0.286 -7.725) 14.667 1.500 ( 8.060 4.940 -15.102) 17.817 1.932 ( -4.174 -3.287 2.389) 5.825 2.157 ( 0.279 2.858 -6.416) 7.029 2.522 ( 13.728 15.034 -3.460) 20.651 2.796 ( 0.059 -4.285 7.895) 8.983 3.142 ( 0.543 -5.500 0.151) 5.529 3.321 ( -1.562 -4.749 3.679) 6.207 3.517 ( -3.439 -2.231 -2.201) 4.653 3.730 ( -2.103 2.455 1.904) 3.752 3.967 ( -6.610 -5.073 -10.114) 13.105 3.985 ( 7.317 1.230 3.161) 8.064 4.321 ( 2.617 4.413 0.094) 5.131 4.589 ( -4.030 4.139 0.749) 5.825 4.993 ( -3.705 -2.164 -5.866) 7.268 5.303 ( -1.911 -7.306 7.923) 10.945 18.670 ( 1.675 1.012 0.550) 2.033 18.757 ( -1.649 0.033 0.146) 1.656 35.724 ( 2.414 -2.082 0.224) 3.196 35.895 ( -2.104 -2.216 0.918) 3.191 36.296 ( -1.791 -1.994 -10.481) 10.818 36.896 ( -1.137 -0.924 7.299) 7.445 50.059 ( 8.572 0.801 -24.823) 26.274 53.472 ( -4.869 9.502 67.401) 68.241 ======================= Grid point 105 (55/120) ======================= q-point: (-0.20 -0.09 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.366 ( 9.254 1.737 -5.039) 10.679 1.703 ( 2.534 3.227 -10.545) 11.315 1.802 ( -0.128 -2.958 -0.338) 2.980 2.197 ( -1.600 2.791 -9.298) 9.839 2.716 ( 0.913 -4.881 9.079) 10.348 2.932 ( 3.829 7.813 7.038) 11.191 3.051 ( 1.561 -5.273 0.161) 5.501 3.137 ( -4.385 -5.592 1.530) 7.269 3.470 ( 0.746 0.742 -5.027) 5.136 3.743 ( -1.420 2.326 1.319) 3.028 3.815 ( -3.379 -1.573 -5.726) 6.832 4.122 ( 5.611 -0.259 4.453) 7.168 4.471 ( 3.714 4.753 -0.743) 6.078 4.593 ( -4.273 4.458 0.717) 6.217 4.863 ( -4.600 -3.007 -4.994) 7.426 5.157 ( 1.554 -7.469 5.592) 9.459 18.707 ( -0.077 0.131 -0.248) 0.291 18.731 ( -0.226 0.368 0.644) 0.775 35.723 ( 1.848 -2.162 0.064) 2.845 35.762 ( -3.714 -3.852 -0.215) 5.356 36.264 ( 0.199 -0.554 -9.782) 9.800 36.861 ( -0.675 -0.768 7.286) 7.357 50.222 ( 6.582 0.329 -33.894) 34.529 53.357 ( -15.618 5.345 53.053) 55.562 ======================= Grid point 106 (56/120) ======================= q-point: (-0.20 -0.09 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.483 ( 2.724 -2.724 -3.952) 5.520 1.696 ( -1.648 1.648 1.818) 2.956 1.838 ( 2.901 -2.901 -12.541) 13.195 2.206 ( -2.588 2.588 -10.101) 10.744 2.668 ( 3.086 -3.086 9.179) 10.164 2.993 ( 0.709 -0.709 3.003) 3.166 3.029 ( 0.161 -0.161 0.708) 0.743 3.038 ( 0.639 -0.639 8.059) 8.110 3.511 ( -0.128 0.128 -4.991) 4.994 3.757 ( -0.761 0.761 -5.737) 5.837 3.766 ( -1.883 1.883 2.995) 4.008 4.175 ( 2.934 -2.934 5.026) 6.518 4.587 ( -0.875 0.875 -0.534) 1.348 4.598 ( -3.844 3.844 0.408) 5.451 4.753 ( -0.947 0.947 -5.068) 5.242 5.097 ( 5.341 -5.341 3.899) 8.501 18.696 ( -0.504 0.504 -0.490) 0.865 18.743 ( 0.175 -0.175 0.661) 0.706 35.680 ( 0.053 -0.053 -0.534) 0.539 35.719 ( 1.948 -1.948 0.014) 2.755 36.263 ( 0.420 -0.420 -9.493) 9.512 36.847 ( 0.109 -0.109 7.310) 7.311 50.292 ( 2.792 -2.792 -37.470) 37.678 53.241 ( -11.180 11.180 48.913) 51.405 ======================= Grid point 111 (57/120) ======================= q-point: ( 0.24 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.066 ( 0.000 13.351 10.884) 17.225 1.253 ( -0.000 17.298 3.635) 17.676 1.872 ( -0.000 20.322 3.619) 20.642 2.023 ( 0.000 1.066 2.643) 2.850 2.099 ( 0.000 -0.907 -0.107) 0.913 2.989 ( -0.000 2.203 -2.670) 3.461 3.359 ( -0.000 2.433 -3.783) 4.498 3.488 ( 0.000 1.408 2.496) 2.866 3.555 ( -0.000 -3.544 -3.155) 4.745 3.670 ( -0.000 -1.980 -2.000) 2.815 3.924 ( 0.000 -10.110 11.488) 15.303 4.006 ( -0.000 9.479 -0.672) 9.503 4.192 ( 0.000 0.146 0.498) 0.519 4.430 ( 0.000 -5.681 -0.308) 5.689 4.941 ( 0.000 -3.650 2.788) 4.593 5.630 ( -0.000 -1.243 -5.446) 5.586 18.661 ( -0.000 1.919 -0.552) 1.997 18.735 ( 0.000 -1.908 0.255) 1.925 35.810 ( -0.000 3.187 -0.066) 3.188 35.958 ( -0.000 0.926 -2.700) 2.854 36.174 ( 0.000 -3.388 8.141) 8.817 37.026 ( -0.000 -1.369 -3.818) 4.056 49.837 ( 0.000 6.642 9.222) 11.365 54.520 ( -0.000 -25.404 -63.359) 68.262 ======================= Grid point 112 (58/120) ======================= q-point: ( 0.24 -0.10 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.320 ( 0.695 11.981 7.274) 14.033 1.463 ( -6.808 15.362 4.563) 17.412 1.946 ( -1.449 -2.465 -0.962) 3.017 2.057 ( -0.586 -2.033 0.396) 2.153 2.444 ( 14.777 13.808 1.287) 20.265 3.020 ( -2.686 3.647 -3.904) 5.979 3.341 ( -6.040 2.241 -2.496) 6.909 3.434 ( -4.747 -5.335 -2.544) 7.581 3.454 ( -3.579 -1.495 2.242) 4.480 3.625 ( 2.081 -4.148 2.140) 5.110 3.748 ( -0.915 -4.556 5.324) 7.066 4.198 ( -0.408 10.268 -0.930) 10.318 4.260 ( 4.599 2.256 0.764) 5.179 4.386 ( 5.472 -5.611 -0.247) 7.842 4.854 ( -0.746 -4.683 2.577) 5.397 5.571 ( -5.659 1.217 -5.053) 7.684 18.696 ( 0.134 -0.003 0.067) 0.150 18.712 ( 0.979 -0.283 -0.303) 1.063 35.832 ( -2.317 1.868 0.090) 2.977 35.918 ( -2.793 -3.229 -1.392) 4.491 36.125 ( -0.801 0.001 7.151) 7.196 36.998 ( -0.474 -1.054 -3.692) 3.868 49.918 ( -5.512 8.065 12.269) 15.683 53.915 ( 8.844 -43.854 -36.993) 58.050 ======================= Grid point 113 (59/120) ======================= q-point: ( 0.24 -0.10 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.513 ( -1.006 7.956 3.552) 8.771 1.624 ( -4.182 11.787 5.420) 13.630 1.858 ( -2.721 -0.938 -1.351) 3.179 2.021 ( 0.530 -1.827 2.431) 3.087 2.830 ( 9.241 -0.689 -2.503) 9.599 3.044 ( -1.803 5.212 -5.596) 7.857 3.157 ( -6.210 -7.706 0.092) 9.897 3.272 ( -5.700 3.191 -3.025) 7.198 3.410 ( -2.582 2.637 4.042) 5.473 3.620 ( 2.547 -2.261 2.891) 4.467 3.695 ( 2.255 -3.272 0.548) 4.011 4.353 ( 0.647 5.559 -1.896) 5.908 4.376 ( 4.119 -2.868 0.026) 5.019 4.434 ( 3.946 4.041 1.571) 5.863 4.736 ( -1.949 -5.036 2.425) 5.919 5.486 ( -8.540 4.675 -3.996) 10.525 18.670 ( 0.536 -2.029 0.210) 2.110 18.748 ( 0.306 1.431 -0.317) 1.498 35.754 ( -3.616 -3.944 0.233) 5.356 35.827 ( -2.868 1.506 -0.023) 3.239 36.130 ( -0.566 1.171 5.913) 6.054 36.973 ( -0.594 -0.398 -3.627) 3.697 49.953 ( -6.924 8.280 14.938) 18.429 53.329 ( 19.638 -43.510 -25.274) 54.014 ======================= Grid point 114 (60/120) ======================= q-point: ( 0.24 -0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.572 ( -2.461 2.461 1.756) 3.899 1.703 ( -7.063 7.063 3.725) 10.661 1.835 ( -2.451 2.451 1.404) 3.739 2.006 ( 1.418 -1.418 2.911) 3.535 2.862 ( 2.549 -2.549 -3.577) 5.078 3.010 ( 1.087 -1.087 1.141) 1.914 3.098 ( -0.865 0.865 -7.213) 7.316 3.249 ( -3.944 3.944 -3.374) 6.519 3.432 ( -2.149 2.149 4.563) 5.483 3.621 ( 1.636 -1.636 2.898) 3.708 3.690 ( 3.546 -3.546 -0.433) 5.034 4.374 ( 5.908 -5.908 0.325) 8.362 4.425 ( -5.098 5.098 -2.665) 7.686 4.586 ( -0.274 0.274 0.146) 0.414 4.598 ( 1.245 -1.245 4.455) 4.790 5.446 ( -7.925 7.925 -3.424) 11.719 18.654 ( 1.191 -1.191 0.227) 1.700 18.766 ( -0.568 0.568 -0.239) 0.838 35.671 ( 0.099 -0.099 0.340) 0.367 35.814 ( -2.133 2.133 0.159) 3.021 36.137 ( -0.926 0.926 5.662) 5.812 36.963 ( -0.260 0.260 -3.620) 3.638 49.967 ( -7.586 7.586 15.947) 19.220 53.092 ( 32.987 -32.987 -22.238) 51.680 ======================= Grid point 121 (61/120) ======================= q-point: (-0.33 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.253 ( -0.000 -11.603 -10.171) 15.430 1.275 ( -0.000 -11.900 -10.426) 15.821 2.059 ( -0.000 3.134 -5.082) 5.971 2.160 ( -0.000 1.267 -2.109) 2.461 2.294 ( -0.000 -6.816 -22.362) 23.377 2.764 ( 0.000 0.261 8.419) 8.423 3.163 ( 0.000 -0.722 3.835) 3.902 3.414 ( 0.000 -5.495 3.860) 6.715 3.503 ( 0.000 -3.188 0.086) 3.190 3.593 ( 0.000 1.359 3.054) 3.343 3.752 ( 0.000 -6.431 4.197) 7.679 4.158 ( 0.000 -2.091 1.174) 2.398 4.518 ( -0.000 5.345 0.490) 5.367 4.524 ( -0.000 6.121 -4.457) 7.572 5.264 ( -0.000 2.947 -10.258) 10.673 5.437 ( 0.000 11.143 7.429) 13.392 18.609 ( 0.000 -1.194 0.355) 1.246 18.782 ( -0.000 1.326 -0.481) 1.410 35.731 ( 0.000 -3.631 0.487) 3.664 35.806 ( 0.000 -5.055 1.940) 5.415 36.633 ( -0.000 4.146 -8.758) 9.690 36.762 ( 0.000 1.010 10.092) 10.143 50.197 ( -0.000 -15.086 -15.847) 21.879 51.288 ( 0.000 -42.247 43.795) 60.851 ======================= Grid point 122 (62/120) ======================= q-point: (-0.33 -0.10 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.029 ( 2.271 -2.271 -14.146) 14.506 1.234 ( 10.584 -10.584 -11.084) 18.626 2.104 ( -2.558 2.558 -1.209) 3.814 2.139 ( 1.865 -1.865 -16.315) 16.527 2.254 ( 4.432 -4.432 -16.547) 17.695 2.757 ( -1.915 1.915 9.028) 9.426 3.193 ( -0.840 0.840 2.725) 2.973 3.254 ( 0.808 -0.808 4.332) 4.481 3.506 ( 5.005 -5.005 0.966) 7.143 3.633 ( 0.906 -0.906 3.653) 3.871 3.671 ( 2.506 -2.506 3.481) 4.968 4.137 ( 2.194 -2.194 1.596) 3.489 4.529 ( -5.170 5.170 -1.945) 7.566 4.626 ( -0.279 0.279 0.319) 0.508 5.292 ( -1.532 1.532 -10.511) 10.732 5.565 ( -9.363 9.363 6.445) 14.726 18.598 ( 0.468 -0.468 0.361) 0.754 18.797 ( -0.428 0.428 -0.369) 0.709 35.665 ( 0.599 -0.599 0.479) 0.973 35.766 ( 4.471 -4.471 1.626) 6.529 36.676 ( -3.108 3.108 -7.529) 8.718 36.773 ( -0.548 0.548 10.048) 10.077 50.022 ( 6.948 -6.948 -12.829) 16.160 50.801 ( 37.356 -37.356 28.874) 60.206 ======================= Grid point 125 (63/120) ======================= q-point: (-0.33 -0.10 0.55) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.485 ( 10.277 -2.457 -5.997) 12.150 1.740 ( -6.610 -2.468 2.519) 7.492 1.944 ( 7.842 3.631 -9.329) 12.717 2.200 ( -6.047 6.762 -0.072) 9.071 2.692 ( 3.582 -4.811 3.693) 7.044 2.709 ( 2.360 4.758 0.349) 5.323 3.165 ( 2.434 -6.279 0.196) 6.737 3.227 ( -2.469 -6.981 1.585) 7.573 3.542 ( 0.138 0.820 -3.373) 3.474 3.636 ( -2.273 2.560 3.098) 4.617 4.022 ( -7.007 -3.440 -8.423) 11.484 4.032 ( 7.378 -1.458 6.219) 9.759 4.383 ( 4.025 5.470 -0.217) 6.795 4.482 ( -5.429 5.536 0.459) 7.768 5.050 ( -4.726 -3.297 -8.040) 9.892 5.143 ( 2.791 -5.807 8.885) 10.975 18.694 ( 1.934 0.643 0.486) 2.095 18.723 ( -1.972 0.273 -0.284) 2.011 35.774 ( 3.205 -3.303 0.207) 4.607 35.834 ( -3.149 -3.330 0.135) 4.585 36.492 ( -0.271 -1.174 -10.997) 11.063 36.706 ( -0.708 -0.899 9.860) 9.926 50.921 ( 13.841 4.716 -39.904) 42.499 52.108 ( -12.080 9.018 53.979) 56.044 ======================= Grid point 126 (64/120) ======================= q-point: ( 0.67 -0.10 -0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.574 ( -3.389 0.269 1.720) 3.810 1.632 ( 4.852 -2.000 -0.565) 5.278 2.139 ( 6.277 0.975 -12.939) 14.414 2.192 ( -6.601 5.688 3.218) 9.288 2.659 ( 0.862 -3.271 0.577) 3.431 2.753 ( -0.836 0.574 9.405) 9.459 3.062 ( -1.520 -4.259 0.228) 4.528 3.096 ( 2.949 -5.281 -0.160) 6.051 3.596 ( 1.529 1.416 -4.779) 5.214 3.652 ( -1.768 2.599 3.808) 4.938 3.878 ( -3.896 -0.330 -6.911) 7.941 4.114 ( 5.739 -3.431 7.186) 9.815 4.489 ( -5.017 5.434 0.172) 7.398 4.561 ( 3.647 3.991 -0.817) 5.468 4.896 ( -3.596 -3.392 -6.815) 8.419 5.110 ( 5.150 -5.896 6.514) 10.184 18.696 ( -1.465 0.616 -0.544) 1.680 18.733 ( 1.213 -0.035 0.515) 1.318 35.713 ( -2.145 -2.235 -0.453) 3.130 35.769 ( 3.021 -3.261 0.052) 4.446 36.480 ( 0.657 -0.806 -10.896) 10.945 36.683 ( 0.022 -0.722 9.861) 9.887 51.182 ( 6.111 1.541 -49.110) 49.513 51.999 ( -16.272 11.453 51.212) 54.942 ======================= Grid point 130 (65/120) ======================= q-point: ( 0.11 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.644 ( -0.000 16.389 0.000) 16.389 0.847 ( -0.000 20.759 0.000) 20.759 1.291 ( -0.000 31.298 0.000) 31.298 2.034 ( 0.000 -1.559 -0.000) 1.559 2.095 ( -0.000 0.855 0.000) 0.855 2.978 ( -0.000 1.230 0.000) 1.230 3.374 ( -0.000 2.822 0.000) 2.822 3.416 ( -0.000 0.546 0.000) 0.546 3.670 ( 0.000 -3.029 -0.000) 3.029 3.776 ( 0.000 -1.348 -0.000) 1.348 3.860 ( -0.000 6.549 0.000) 6.549 3.882 ( 0.000 -7.263 -0.000) 7.263 4.189 ( -0.000 0.175 0.000) 0.175 4.536 ( 0.000 -4.960 -0.000) 4.960 4.969 ( 0.000 -2.169 -0.000) 2.169 5.714 ( 0.000 -1.688 -0.000) 1.688 18.636 ( -0.000 1.381 0.000) 1.381 18.765 ( 0.000 -1.445 -0.000) 1.445 35.745 ( -0.000 3.453 0.000) 3.453 35.985 ( -0.000 1.167 0.000) 1.167 36.130 ( 0.000 -2.907 -0.000) 2.907 37.091 ( 0.000 -1.273 -0.000) 1.273 49.665 ( -0.000 3.155 0.000) 3.155 56.014 ( 0.000 -35.023 -0.000) 35.023 ======================= Grid point 131 (66/120) ======================= q-point: ( 0.11 -0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 328 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( 4.080 14.020 0.000) 14.602 1.071 ( -10.042 20.044 0.000) 22.419 1.995 ( -0.565 -2.115 -0.000) 2.189 2.069 ( 19.738 22.647 0.000) 30.041 2.078 ( -2.307 -0.685 0.000) 2.407 3.001 ( -1.365 2.264 0.000) 2.644 3.319 ( -9.579 3.547 0.000) 10.214 3.409 ( -1.719 0.012 0.000) 1.719 3.634 ( 2.485 -3.304 -0.000) 4.134 3.665 ( -6.635 -9.324 -0.000) 11.444 3.750 ( 0.908 -1.904 -0.000) 2.110 4.013 ( 0.321 9.162 0.000) 9.168 4.236 ( 4.274 0.544 -0.000) 4.308 4.500 ( 5.922 -5.836 -0.000) 8.314 4.908 ( -0.738 -3.506 -0.000) 3.583 5.624 ( -6.115 -1.060 0.000) 6.206 18.671 ( 0.389 1.675 0.000) 1.719 18.748 ( 1.295 -2.079 -0.000) 2.449 35.781 ( -2.731 3.305 0.000) 4.288 36.013 ( 0.212 1.456 0.000) 1.471 36.031 ( -3.256 -4.451 -0.000) 5.515 37.059 ( -0.558 -1.380 -0.000) 1.488 49.672 ( -6.650 5.416 0.000) 8.576 55.247 ( 1.572 -45.215 -0.000) 45.243 ======================= Grid point 132 (67/120) ======================= q-point: ( 0.11 -0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 328 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.285 ( -4.555 16.545 0.000) 17.161 1.293 ( 3.656 10.158 0.000) 10.796 1.917 ( -2.728 -2.964 -0.000) 4.029 2.012 ( -2.200 -0.614 0.000) 2.284 2.766 ( 17.492 10.698 -0.000) 20.504 3.007 ( -3.007 3.460 0.000) 4.584 3.212 ( -9.347 5.341 0.000) 10.765 3.329 ( -8.197 -9.346 -0.000) 12.431 3.356 ( -2.129 -1.301 0.000) 2.495 3.625 ( 1.604 -2.087 -0.000) 2.632 3.748 ( 3.251 -2.574 -0.000) 4.146 4.198 ( -0.326 9.457 0.000) 9.463 4.354 ( 5.529 1.901 -0.000) 5.846 4.505 ( 6.177 -6.225 -0.000) 8.770 4.808 ( -1.714 -4.625 -0.000) 4.933 5.469 ( -9.699 1.290 0.000) 9.784 18.698 ( 0.204 -0.315 -0.000) 0.375 18.736 ( 0.945 -0.529 -0.000) 1.083 35.776 ( -3.170 2.225 0.000) 3.872 35.853 ( -5.140 -4.792 0.000) 7.027 36.043 ( 0.006 1.338 0.000) 1.338 37.023 ( -0.709 -0.977 -0.000) 1.207 49.651 ( -7.710 7.112 0.000) 10.489 54.468 ( 8.185 -43.940 -0.000) 44.695 ======================= Grid point 133 (68/120) ======================= q-point: ( 0.11 -0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 328 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.475 ( -4.309 10.635 0.000) 11.475 1.478 ( 0.419 4.646 0.000) 4.665 1.822 ( -2.491 -0.488 0.000) 2.538 1.978 ( -0.905 -0.027 0.000) 0.905 2.915 ( -2.081 0.005 0.000) 2.081 3.064 ( -2.980 -4.909 -0.000) 5.743 3.114 ( -2.739 4.442 0.000) 5.218 3.281 ( 3.733 5.191 0.000) 6.394 3.301 ( -0.925 -0.864 0.000) 1.265 3.617 ( 1.020 -1.236 -0.000) 1.603 3.762 ( 3.851 -3.330 -0.000) 5.091 4.326 ( -3.126 6.866 0.000) 7.544 4.490 ( 6.575 -5.268 -0.000) 8.425 4.514 ( 4.796 1.767 -0.000) 5.111 4.671 ( -2.526 -5.370 -0.000) 5.935 5.341 ( -9.880 5.853 0.000) 11.483 18.677 ( 0.437 -1.438 -0.000) 1.503 18.757 ( 0.214 0.629 0.000) 0.664 35.692 ( -2.435 -2.417 0.000) 3.431 35.768 ( -3.113 2.492 0.000) 3.988 36.061 ( -0.446 0.945 0.000) 1.045 37.000 ( -0.389 -0.271 0.000) 0.474 49.648 ( -7.611 7.696 0.000) 10.823 53.984 ( 20.391 -34.000 -0.000) 39.646 ======================= Grid point 139 (69/120) ======================= q-point: (-0.45 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.603 ( -0.000 -7.984 -5.481) 9.684 1.660 ( -0.000 -9.819 -7.400) 12.295 2.007 ( -0.000 6.561 -0.626) 6.591 2.090 ( 0.000 6.931 2.328) 7.312 2.623 ( 0.000 -1.799 6.379) 6.628 2.790 ( -0.000 -1.188 -17.390) 17.431 3.157 ( 0.000 -5.293 2.050) 5.676 3.425 ( 0.000 -2.127 2.145) 3.021 3.517 ( 0.000 0.253 2.477) 2.490 3.544 ( 0.000 -2.147 0.812) 2.295 3.780 ( 0.000 -7.365 6.347) 9.723 4.182 ( 0.000 -2.269 0.330) 2.293 4.395 ( -0.000 6.000 0.770) 6.049 4.503 ( -0.000 7.209 -5.352) 8.978 5.087 ( 0.000 6.137 10.097) 11.816 5.406 ( -0.000 4.304 -10.801) 11.627 18.632 ( 0.000 -1.853 0.357) 1.887 18.761 ( -0.000 1.856 -0.500) 1.922 35.796 ( 0.000 -4.047 0.363) 4.063 35.851 ( 0.000 -3.113 1.381) 3.406 36.532 ( 0.000 0.975 10.990) 11.033 36.750 ( -0.000 1.807 -8.509) 8.699 50.988 ( 0.000 -9.551 33.079) 34.430 51.018 ( -0.000 -27.668 -26.458) 38.282 ======================= Grid point 140 (70/120) ======================= q-point: (-0.45 -0.12 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.369 ( -2.562 -6.139 -10.706) 12.604 1.614 ( 8.637 -9.190 -7.765) 14.810 2.048 ( -4.487 5.138 -0.339) 6.830 2.280 ( 6.822 2.704 -2.037) 7.616 2.536 ( -4.800 -1.951 8.573) 10.017 2.774 ( 0.805 -1.207 -20.955) 21.005 3.106 ( 0.834 -0.074 2.873) 2.992 3.253 ( -5.167 -4.652 2.563) 7.410 3.549 ( 1.600 0.161 1.558) 2.240 3.569 ( 5.220 -2.762 3.403) 6.816 3.669 ( 0.936 -5.155 4.810) 7.113 4.158 ( 2.557 -3.087 1.320) 4.221 4.469 ( -3.325 5.009 -1.508) 6.199 4.600 ( 0.847 1.971 -0.554) 2.216 5.212 ( -6.534 11.288 8.403) 15.516 5.460 ( -2.271 3.713 -10.953) 11.787 18.607 ( 0.527 -1.192 0.337) 1.346 18.790 ( -0.207 1.146 -0.406) 1.234 35.689 ( -1.609 -2.931 0.591) 3.396 35.816 ( 2.915 -3.735 1.377) 4.934 36.546 ( -0.524 0.941 10.940) 10.993 36.777 ( -1.412 2.241 -7.586) 8.035 50.617 ( 10.113 -22.400 -19.708) 31.503 50.805 ( 11.545 -18.262 25.707) 33.580 ======================= Grid point 145 (71/120) ======================= q-point: ( 0.55 -0.12 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.350 ( -5.360 5.360 7.595) 10.731 1.799 ( 4.657 -4.657 -3.104) 7.281 1.887 ( -6.032 6.032 12.569) 15.190 2.408 ( -3.389 3.389 10.923) 11.928 2.511 ( 3.342 -3.342 -12.330) 13.205 2.742 ( -4.295 4.295 -1.109) 6.175 3.069 ( 2.307 -2.307 0.016) 3.262 3.172 ( 3.562 -3.562 -2.055) 5.440 3.554 ( 0.004 -0.004 3.666) 3.666 3.698 ( 0.057 -0.057 -3.637) 3.638 3.936 ( -3.095 3.095 -5.740) 7.219 4.059 ( 5.300 -5.300 8.903) 11.638 4.401 ( -4.442 4.442 -0.190) 6.285 4.615 ( -0.199 0.199 -0.858) 0.903 5.034 ( 2.999 -2.999 -8.137) 9.176 5.066 ( 4.265 -4.265 7.196) 9.389 18.681 ( -1.304 1.304 -0.578) 1.932 18.747 ( 0.897 -0.897 0.149) 1.277 35.699 ( -0.072 0.072 -0.339) 0.354 35.832 ( 3.212 -3.212 -0.237) 4.549 36.483 ( 0.995 -0.995 11.013) 11.102 36.705 ( 0.981 -0.981 -9.890) 9.987 50.817 ( -10.742 10.742 40.302) 43.070 52.318 ( -1.547 1.547 -60.056) 60.096 ======================= Grid point 158 (72/120) ======================= q-point: ( 0.42 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.668 ( 0.000 4.847 6.776) 8.331 1.834 ( -0.000 9.872 1.683) 10.014 1.922 ( -0.000 1.465 -0.134) 1.471 1.931 ( -0.000 -5.898 -4.055) 7.158 2.529 ( 0.000 4.315 3.106) 5.316 3.011 ( -0.000 3.681 -8.496) 9.259 3.278 ( 0.000 -8.071 -0.843) 8.115 3.411 ( -0.000 1.995 -0.896) 2.187 3.507 ( 0.000 -1.982 0.854) 2.158 3.565 ( 0.000 -2.521 1.026) 2.722 3.780 ( 0.000 -7.370 7.627) 10.606 4.236 ( 0.000 -3.489 -0.362) 3.508 4.277 ( -0.000 4.364 0.860) 4.448 4.412 ( -0.000 12.104 -3.174) 12.513 4.873 ( 0.000 -2.905 7.449) 7.995 5.526 ( -0.000 3.561 -8.967) 9.648 18.662 ( 0.000 -2.133 0.386) 2.167 18.732 ( -0.000 2.183 -0.471) 2.234 35.868 ( 0.000 -3.655 -0.244) 3.663 35.868 ( 0.000 -0.863 0.702) 1.112 36.307 ( 0.000 0.487 9.917) 9.929 36.887 ( -0.000 -0.037 -6.677) 6.677 50.451 ( 0.000 5.302 22.814) 23.422 52.271 ( -0.000 -37.857 -36.469) 52.566 ======================= Grid point 159 (73/120) ======================= q-point: (-0.58 -0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.628 ( -3.376 -3.510 -3.856) 6.212 1.862 ( 4.900 -4.726 -2.718) 7.330 1.922 ( -4.459 6.698 0.316) 8.053 2.067 ( 1.235 7.765 6.722) 10.344 2.584 ( 3.852 -4.224 -1.344) 5.873 3.045 ( -3.103 2.872 -9.282) 10.199 3.125 ( -1.729 -5.396 0.976) 5.750 3.322 ( -5.071 -2.088 -2.174) 5.900 3.499 ( 1.774 -0.114 1.462) 2.301 3.570 ( 3.433 -1.473 1.944) 4.211 3.667 ( 0.363 -4.959 4.986) 7.041 4.204 ( 3.041 -3.663 0.488) 4.786 4.390 ( 0.975 5.030 -0.255) 5.130 4.580 ( -0.713 4.866 -2.572) 5.550 4.862 ( -3.445 5.501 8.581) 10.759 5.571 ( -3.577 4.979 -8.570) 10.537 18.629 ( 0.441 -1.772 0.332) 1.856 18.771 ( -0.033 1.704 -0.387) 1.748 35.747 ( -2.933 -4.153 0.496) 5.108 35.849 ( 1.021 -2.102 0.803) 2.471 36.319 ( -0.448 1.089 9.600) 9.672 36.887 ( -0.679 0.730 -6.181) 6.261 50.494 ( 0.338 -0.091 21.078) 21.081 51.653 ( 13.227 -38.167 -25.825) 47.944 ======================= Grid point 160 (74/120) ======================= q-point: (-0.58 -0.13 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.545 ( 0.898 -0.898 -7.181) 7.292 1.869 ( 6.157 -6.157 -3.185) 9.272 1.947 ( -5.573 5.573 0.631) 7.907 2.175 ( -5.256 5.256 10.946) 13.231 2.550 ( 6.534 -6.534 -5.278) 10.641 3.038 ( 0.075 -0.075 3.799) 3.800 3.039 ( -2.826 2.826 -8.425) 9.325 3.258 ( -0.603 0.603 -6.695) 6.749 3.532 ( 1.257 -1.257 2.373) 2.965 3.593 ( 2.390 -2.390 1.813) 3.836 3.612 ( 2.516 -2.516 4.043) 5.386 4.198 ( 4.072 -4.072 1.026) 5.849 4.457 ( -1.995 1.995 -2.054) 3.490 4.601 ( -0.366 0.366 0.187) 0.551 4.898 ( -8.424 8.424 7.860) 14.272 5.584 ( -5.184 5.184 -8.320) 11.089 18.616 ( 1.064 -1.064 0.330) 1.541 18.788 ( -0.781 0.781 -0.313) 1.147 35.668 ( 0.546 -0.546 0.517) 0.929 35.838 ( 1.683 -1.683 0.913) 2.549 36.326 ( -0.886 0.886 9.495) 9.577 36.888 ( -1.019 1.019 -5.986) 6.157 50.492 ( 1.884 -1.884 20.152) 20.328 51.404 ( 27.860 -27.860 -22.735) 45.489 ======================= Grid point 167 (75/120) ======================= q-point: (-0.14 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.673 ( -0.000 -0.000 -16.426) 16.426 0.673 ( -0.000 -0.000 -16.426) 16.426 1.444 ( -0.000 -0.000 -35.268) 35.268 2.109 ( -0.000 -0.000 -2.066) 2.066 2.109 ( -0.000 -0.000 -2.066) 2.066 2.914 ( 0.000 0.000 3.919) 3.919 3.267 ( 0.000 0.000 2.327) 2.327 3.267 ( 0.000 0.000 2.327) 2.327 3.400 ( 0.000 0.000 0.599) 0.599 3.680 ( 0.000 0.000 2.476) 2.476 3.680 ( 0.000 0.000 2.476) 2.476 4.121 ( 0.000 0.000 1.227) 1.227 4.636 ( 0.000 0.000 0.211) 0.211 4.636 ( 0.000 0.000 0.211) 0.211 5.138 ( -0.000 -0.000 -7.246) 7.246 5.914 ( 0.000 0.000 5.468) 5.468 18.600 ( 0.000 0.000 0.396) 0.396 18.800 ( -0.000 -0.000 -0.318) 0.318 35.660 ( 0.000 0.000 0.361) 0.361 35.660 ( 0.000 0.000 0.361) 0.361 36.649 ( -0.000 -0.000 -4.349) 4.349 36.962 ( 0.000 0.000 7.598) 7.598 49.743 ( -0.000 -0.000 -6.279) 6.279 49.743 ( -0.000 -0.000 -6.279) 6.279 ======================= Grid point 170 (76/120) ======================= q-point: (-0.14 -0.14 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.204 ( 7.080 7.080 -6.792) 12.099 1.605 ( 5.939 5.939 -14.891) 17.096 1.860 ( -4.057 -4.057 2.853) 6.408 2.199 ( 1.283 1.283 -9.643) 9.812 2.729 ( -2.347 -2.347 9.584) 10.142 2.783 ( 11.540 11.540 2.430) 16.500 3.062 ( -2.637 -2.637 -0.586) 3.776 3.227 ( -5.036 -5.036 3.238) 7.823 3.478 ( -1.524 -1.524 -3.988) 4.533 3.757 ( 0.207 0.207 1.968) 1.990 3.883 ( -3.904 -3.904 -8.192) 9.879 4.032 ( 3.760 3.760 3.708) 6.483 4.400 ( 3.887 3.887 -0.250) 5.503 4.634 ( 0.234 0.234 0.956) 1.011 4.940 ( -3.451 -3.451 -5.303) 7.207 5.184 ( -4.424 -4.424 6.807) 9.245 18.691 ( 1.179 1.179 0.409) 1.716 18.748 ( -0.921 -0.921 0.259) 1.328 35.704 ( 0.020 0.020 0.141) 0.144 35.836 ( -3.796 -3.796 0.280) 5.375 36.269 ( -0.805 -0.805 -10.168) 10.232 36.877 ( -0.982 -0.982 7.297) 7.428 50.112 ( 4.616 4.616 -30.173) 30.871 53.538 ( -3.050 -3.050 60.698) 60.851 ======================= Grid point 171 (77/120) ======================= q-point: (-0.14 -0.14 0.59) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.422 ( 3.516 3.516 -4.554) 6.743 1.736 ( -1.941 -1.941 3.241) 4.247 1.779 ( 2.717 2.717 -14.358) 14.863 2.230 ( 0.349 0.349 -12.119) 12.129 2.651 ( -1.445 -1.445 10.708) 10.901 2.984 ( -1.148 -1.148 -0.346) 1.660 3.021 ( 1.518 1.518 9.603) 9.840 3.061 ( -2.432 -2.432 2.002) 3.979 3.496 ( 1.565 1.565 -5.197) 5.649 3.765 ( 0.013 0.013 -2.660) 2.660 3.793 ( -0.915 -0.915 -0.413) 1.358 4.132 ( 1.398 1.398 4.764) 5.158 4.550 ( 3.473 3.473 -0.840) 4.982 4.643 ( 0.252 0.252 0.787) 0.864 4.801 ( -3.390 -3.390 -4.601) 6.645 5.058 ( -1.904 -1.904 3.976) 4.802 18.705 ( -0.363 -0.363 -0.474) 0.698 18.738 ( 0.353 0.353 0.763) 0.911 35.701 ( -0.095 -0.095 0.055) 0.145 35.702 ( -2.323 -2.323 -0.466) 3.319 36.259 ( -0.020 -0.020 -9.558) 9.559 36.850 ( -0.407 -0.407 7.326) 7.348 50.245 ( 1.991 1.991 -37.125) 37.232 53.379 ( -3.165 -3.165 51.522) 51.716 ======================= Grid point 176 (78/120) ======================= q-point: ( 0.29 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.310 ( 0.000 12.205 8.766) 15.027 1.556 ( -0.000 14.627 2.234) 14.797 1.957 ( -0.000 -1.515 -0.729) 1.681 2.064 ( -0.000 -2.840 -1.074) 3.036 2.280 ( -0.000 15.829 3.036) 16.118 3.047 ( -0.000 3.896 -3.372) 5.153 3.405 ( -0.000 2.153 -2.645) 3.410 3.460 ( -0.000 -6.475 -2.884) 7.088 3.506 ( 0.000 0.378 1.569) 1.614 3.610 ( 0.000 -4.511 1.100) 4.643 3.764 ( 0.000 -6.550 7.147) 9.695 4.205 ( 0.000 1.602 0.601) 1.712 4.207 ( -0.000 11.611 -0.366) 11.617 4.327 ( 0.000 -5.036 -0.271) 5.043 4.861 ( 0.000 -4.649 2.617) 5.335 5.626 ( -0.000 0.938 -5.341) 5.423 18.696 ( 0.000 -2.141 0.264) 2.158 18.700 ( -0.000 2.141 -0.424) 2.182 35.855 ( -0.000 1.380 0.149) 1.388 35.944 ( -0.000 -2.429 -1.773) 3.008 36.135 ( 0.000 -0.596 7.395) 7.419 37.003 ( -0.000 -1.088 -3.667) 3.825 49.976 ( 0.000 7.715 11.141) 13.552 53.822 ( -0.000 -45.412 -37.791) 59.080 ======================= Grid point 177 (79/120) ======================= q-point: ( 0.29 -0.15 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.519 ( 0.012 8.792 6.139) 10.724 1.732 ( -6.268 12.923 2.165) 14.525 1.906 ( -2.238 -1.426 -1.324) 2.966 2.007 ( 0.946 -3.145 -0.175) 3.289 2.617 ( 10.832 4.351 -0.708) 11.695 3.099 ( -2.689 4.199 -3.901) 6.331 3.270 ( -4.681 -9.023 -1.287) 10.246 3.368 ( -4.915 0.154 -1.427) 5.120 3.475 ( -3.189 1.753 0.883) 3.745 3.558 ( 3.453 -2.723 2.769) 5.196 3.672 ( 0.467 -3.720 2.543) 4.530 4.271 ( 3.671 -2.521 -0.015) 4.454 4.314 ( 4.229 1.404 0.000) 4.456 4.426 ( -1.180 11.634 0.408) 11.701 4.764 ( -0.958 -4.515 2.592) 5.294 5.618 ( -5.049 3.727 -4.771) 7.884 18.661 ( 0.444 -2.132 0.225) 2.190 18.743 ( 0.229 1.928 -0.312) 1.967 35.821 ( -3.086 -3.725 0.198) 4.842 35.868 ( -1.272 -1.093 -0.172) 1.686 36.139 ( -0.382 1.191 6.142) 6.268 36.983 ( -0.417 -0.474 -3.486) 3.542 50.069 ( -4.836 7.633 12.188) 15.172 53.010 ( 12.792 -50.149 -23.923) 57.016 ======================= Grid point 178 (80/120) ======================= q-point: ( 0.29 -0.15 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.606 ( -1.659 2.480 1.440) 3.313 1.830 ( -5.987 8.534 0.350) 10.430 1.884 ( -2.419 4.466 3.054) 5.927 1.977 ( 1.519 -2.804 1.081) 3.367 2.762 ( 7.376 -5.893 -2.873) 9.868 3.027 ( -2.735 -5.226 1.846) 6.180 3.129 ( -2.245 3.089 -6.568) 7.598 3.314 ( -2.841 1.904 -1.613) 3.782 3.480 ( -2.617 3.838 1.220) 4.803 3.583 ( 2.689 -1.778 2.568) 4.122 3.630 ( 2.336 -3.520 0.589) 4.265 4.271 ( 4.877 -5.127 0.389) 7.087 4.446 ( 2.925 3.125 -1.361) 4.492 4.571 ( -2.562 6.841 0.689) 7.337 4.660 ( -3.498 -1.359 3.776) 5.324 5.594 ( -7.260 6.411 -4.184) 10.550 18.635 ( 0.813 -1.613 0.215) 1.819 18.774 ( -0.286 1.223 -0.215) 1.274 35.690 ( -1.953 -2.630 0.321) 3.291 35.842 ( -0.692 -0.037 0.281) 0.748 36.153 ( -0.754 1.186 5.688) 5.860 36.971 ( -0.511 0.173 -3.394) 3.437 50.100 ( -6.260 7.011 12.758) 15.846 52.503 ( 28.113 -42.514 -18.271) 54.144 ======================= Grid point 185 (81/120) ======================= q-point: (-0.27 -0.16 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.064 ( -0.000 -7.705 -13.604) 15.634 1.074 ( -0.000 -8.532 -13.372) 15.862 2.104 ( -0.000 1.635 -14.079) 14.174 2.163 ( -0.000 -0.494 -2.629) 2.675 2.192 ( -0.000 -3.735 -19.372) 19.729 2.778 ( 0.000 0.978 8.748) 8.803 3.180 ( 0.000 2.086 3.582) 4.145 3.286 ( 0.000 -6.808 4.115) 7.955 3.432 ( 0.000 -3.967 0.749) 4.037 3.615 ( 0.000 0.830 3.178) 3.285 3.657 ( 0.000 -3.501 3.498) 4.950 4.114 ( 0.000 -2.065 1.565) 2.591 4.601 ( -0.000 3.164 0.309) 3.179 4.606 ( -0.000 2.712 -0.891) 2.855 5.306 ( -0.000 1.532 -10.751) 10.860 5.664 ( 0.000 10.902 6.978) 12.944 18.595 ( 0.000 -0.381 0.395) 0.549 18.801 ( -0.000 0.684 -0.457) 0.823 35.673 ( 0.000 -2.215 0.510) 2.273 35.705 ( 0.000 -4.911 1.318) 5.085 36.709 ( -0.000 3.472 -6.628) 7.482 36.778 ( 0.000 0.599 10.163) 10.180 49.969 ( -0.000 -8.522 -10.093) 13.210 50.385 ( 0.000 -45.827 13.646) 47.815 ======================= Grid point 189 (82/120) ======================= q-point: (-0.27 -0.16 0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.477 ( 7.465 1.295 -5.831) 9.561 1.698 ( -5.727 -1.965 3.893) 7.198 2.010 ( 6.831 3.354 -12.814) 14.903 2.327 ( -7.169 6.492 1.207) 9.747 2.582 ( 5.873 -6.349 -0.292) 8.654 2.779 ( -0.299 2.136 7.602) 7.903 3.055 ( 0.884 -4.812 -0.394) 4.908 3.110 ( -3.086 -5.138 1.136) 6.100 3.567 ( 1.305 1.692 -4.697) 5.160 3.683 ( -1.379 2.074 3.921) 4.645 3.961 ( -4.877 -2.978 -7.983) 9.818 4.012 ( 4.815 -0.469 6.452) 8.065 4.483 ( 4.297 4.970 -0.455) 6.586 4.577 ( -3.860 4.250 0.805) 5.798 4.979 ( -4.761 -4.098 -6.470) 9.018 5.032 ( 2.546 -5.325 6.788) 8.995 18.707 ( 1.309 0.641 0.417) 1.516 18.725 ( -1.310 -0.092 -0.184) 1.326 35.720 ( 2.004 -2.180 0.263) 2.973 35.767 ( -3.369 -3.516 -0.205) 4.874 36.474 ( -0.011 -0.739 -10.974) 10.999 36.689 ( -0.652 -0.819 9.897) 9.952 51.022 ( 10.234 5.624 -46.171) 47.625 52.245 ( -8.980 4.849 57.034) 57.940 ======================= Grid point 190 (83/120) ======================= q-point: ( 0.73 -0.16 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.568 ( 1.795 -1.795 -4.324) 5.014 1.623 ( -1.438 1.438 4.398) 4.846 2.124 ( 2.116 -2.116 -14.938) 15.235 2.307 ( -6.220 6.220 5.921) 10.604 2.577 ( 4.917 -4.917 -5.794) 9.051 2.777 ( -1.506 1.506 13.557) 13.724 3.013 ( 0.790 -0.790 0.865) 1.414 3.015 ( 2.941 -2.941 -0.670) 4.213 3.612 ( -0.131 0.131 -5.080) 5.084 3.694 ( -1.585 1.585 4.313) 4.861 3.883 ( -0.937 0.937 -6.846) 6.973 4.055 ( 2.645 -2.645 6.880) 7.831 4.582 ( -4.094 4.094 0.709) 5.833 4.606 ( -0.154 0.154 -0.904) 0.930 4.860 ( -0.228 0.228 -5.603) 5.612 5.008 ( 4.416 -4.416 5.033) 8.021 18.707 ( -0.556 0.556 -0.632) 1.009 18.730 ( 0.328 -0.328 0.670) 0.815 35.690 ( 0.057 -0.057 -0.488) 0.494 35.717 ( 2.042 -2.042 0.212) 2.895 36.468 ( 0.425 -0.425 -10.872) 10.888 36.675 ( 0.151 -0.151 9.914) 9.917 51.180 ( 1.704 -1.704 -51.530) 51.587 52.186 ( -7.717 7.717 55.655) 56.715 ======================= Grid point 194 (84/120) ======================= q-point: ( 0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.943 ( -0.000 15.187 0.000) 15.187 1.216 ( -0.000 18.182 0.000) 18.182 1.835 ( -0.000 25.785 0.000) 25.785 2.000 ( 0.000 -1.909 -0.000) 1.909 2.101 ( 0.000 -0.473 -0.000) 0.473 3.015 ( -0.000 2.681 0.000) 2.681 3.430 ( -0.000 0.783 0.000) 0.783 3.431 ( -0.000 2.947 0.000) 2.947 3.603 ( 0.000 -3.994 -0.000) 3.994 3.732 ( 0.000 -8.601 -0.000) 8.601 3.744 ( 0.000 -2.077 -0.000) 2.077 4.011 ( -0.000 9.300 0.000) 9.300 4.187 ( 0.000 -0.046 -0.000) 0.046 4.433 ( 0.000 -5.658 -0.000) 5.658 4.915 ( 0.000 -3.537 -0.000) 3.537 5.685 ( 0.000 -1.120 -0.000) 1.120 18.667 ( -0.000 1.834 0.000) 1.834 18.733 ( 0.000 -1.923 -0.000) 1.923 35.810 ( -0.000 3.103 0.000) 3.103 36.011 ( -0.000 1.572 0.000) 1.572 36.064 ( 0.000 -4.066 -0.000) 4.066 37.064 ( 0.000 -1.434 -0.000) 1.434 49.745 ( -0.000 5.330 0.000) 5.330 55.219 ( 0.000 -48.175 -0.000) 48.175 ======================= Grid point 195 (85/120) ======================= q-point: ( 0.17 -0.17 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.236 ( 2.185 12.505 0.000) 12.695 1.421 ( -8.812 16.879 0.000) 19.041 1.953 ( -1.191 -2.128 -0.000) 2.439 2.054 ( -1.957 -1.809 0.000) 2.665 2.432 ( 16.067 15.131 -0.000) 22.070 3.060 ( -2.103 3.851 0.000) 4.388 3.390 ( -8.347 3.888 0.000) 9.208 3.403 ( -2.772 -0.802 0.000) 2.885 3.481 ( -7.087 -10.043 -0.000) 12.292 3.573 ( 3.589 -3.076 -0.000) 4.727 3.707 ( 1.090 -2.616 -0.000) 2.833 4.204 ( -0.294 10.849 0.000) 10.853 4.252 ( 4.834 1.350 -0.000) 5.019 4.389 ( 5.486 -5.678 -0.000) 7.895 4.831 ( -0.732 -4.555 -0.000) 4.614 5.622 ( -5.957 1.014 0.000) 6.042 18.695 ( 0.149 -0.631 -0.000) 0.648 18.716 ( 1.033 0.226 -0.000) 1.057 35.831 ( -2.269 1.662 0.000) 2.813 35.941 ( -3.690 -4.833 -0.000) 6.081 36.043 ( -0.020 1.670 0.000) 1.670 37.035 ( -0.448 -1.137 -0.000) 1.222 49.796 ( -6.635 7.562 0.000) 10.060 54.303 ( 7.818 -53.553 -0.000) 54.121 ======================= Grid point 196 (86/120) ======================= q-point: ( 0.17 -0.17 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.464 ( 0.834 7.709 0.000) 7.754 1.575 ( -6.423 14.019 0.000) 15.420 1.874 ( -2.785 -1.272 0.000) 3.062 1.995 ( -0.901 -1.181 -0.000) 1.485 2.855 ( 9.935 -0.403 -0.000) 9.943 3.102 ( -0.439 4.705 0.000) 4.725 3.159 ( -6.743 -7.068 -0.000) 9.768 3.328 ( -1.974 -1.509 0.000) 2.485 3.341 ( -7.201 7.543 0.000) 10.428 3.587 ( 2.377 -1.808 -0.000) 2.987 3.692 ( 3.189 -3.353 -0.000) 4.627 4.368 ( 6.068 -3.949 -0.000) 7.240 4.380 ( -2.453 9.586 0.000) 9.894 4.414 ( 5.575 0.432 -0.000) 5.592 4.715 ( -1.947 -4.957 -0.000) 5.326 5.526 ( -9.046 4.642 0.000) 10.168 18.668 ( 0.534 -2.029 -0.000) 2.099 18.751 ( 0.317 1.334 0.000) 1.371 35.752 ( -3.660 -4.009 -0.000) 5.428 35.827 ( -2.957 1.259 0.000) 3.214 36.069 ( -0.400 1.396 0.000) 1.452 37.009 ( -0.513 -0.490 0.000) 0.710 49.806 ( -8.545 8.906 0.000) 12.342 53.588 ( 20.440 -48.063 -0.000) 52.228 ======================= Grid point 197 (87/120) ======================= q-point: ( 0.17 -0.17 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.543 ( -2.431 2.431 0.000) 3.438 1.659 ( -8.847 8.846 0.000) 12.511 1.836 ( -1.712 1.712 0.000) 2.422 1.975 ( 0.304 -0.304 -0.000) 0.430 2.897 ( 2.858 -2.858 -0.000) 4.041 2.997 ( 1.629 -1.629 -0.000) 2.304 3.183 ( -2.407 2.407 0.000) 3.404 3.292 ( -0.001 0.001 0.000) 0.002 3.370 ( -5.218 5.218 0.000) 7.380 3.592 ( 1.471 -1.471 -0.000) 2.080 3.692 ( 3.940 -3.940 -0.000) 5.573 4.371 ( 6.022 -6.022 -0.000) 8.516 4.451 ( -6.145 6.145 0.000) 8.690 4.552 ( 2.835 -2.835 -0.000) 4.010 4.585 ( -0.319 0.319 0.000) 0.451 5.480 ( -8.288 8.288 0.000) 11.721 18.652 ( 1.186 -1.186 -0.000) 1.678 18.768 ( -0.532 0.532 0.000) 0.753 35.668 ( 0.094 -0.094 -0.000) 0.133 35.813 ( -2.071 2.071 0.000) 2.929 36.079 ( -0.919 0.919 0.000) 1.300 36.999 ( -0.160 0.160 0.000) 0.226 49.810 ( -9.026 9.026 0.000) 12.765 53.318 ( 35.364 -35.364 -0.000) 50.012 ======================= Grid point 204 (88/120) ======================= q-point: (-0.40 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.448 ( -0.000 -7.911 -9.307) 12.215 1.476 ( -0.000 -9.189 -9.851) 13.471 2.114 ( -0.000 4.742 -1.914) 5.113 2.189 ( -0.000 3.251 -0.141) 3.254 2.584 ( 0.000 -1.734 8.788) 8.957 2.765 ( -0.000 -1.231 -23.259) 23.292 3.095 ( 0.000 -1.052 2.906) 3.091 3.333 ( 0.000 -6.719 4.038) 7.839 3.486 ( 0.000 -3.876 1.694) 4.230 3.534 ( 0.000 1.056 2.791) 2.984 3.661 ( 0.000 -5.215 4.749) 7.054 4.133 ( 0.000 -2.834 1.240) 3.093 4.508 ( -0.000 5.593 0.526) 5.617 4.586 ( -0.000 2.373 -2.089) 3.161 5.277 ( 0.000 12.491 8.725) 15.237 5.482 ( -0.000 3.585 -11.348) 11.901 18.602 ( 0.000 -1.198 0.331) 1.243 18.792 ( -0.000 1.316 -0.502) 1.408 35.720 ( 0.000 -3.712 0.547) 3.752 35.772 ( 0.000 -4.902 1.506) 5.128 36.551 ( 0.000 0.959 10.982) 11.024 36.791 ( -0.000 2.389 -7.195) 7.581 50.525 ( -0.000 -23.205 -16.909) 28.712 50.679 ( 0.000 -21.780 20.413) 29.851 ======================= Grid point 205 (89/120) ======================= q-point: (-0.40 -0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.295 ( 1.294 -1.294 -12.582) 12.714 1.447 ( 8.078 -8.078 -10.248) 15.347 2.130 ( -3.663 3.663 -1.184) 5.314 2.267 ( 3.033 -3.033 -4.101) 5.934 2.546 ( -2.060 2.060 11.864) 12.216 2.754 ( 0.733 -0.733 -25.882) 25.903 3.126 ( -0.349 0.349 4.025) 4.055 3.180 ( 1.187 -1.187 2.834) 3.293 3.474 ( 5.485 -5.485 2.483) 8.145 3.561 ( 0.264 -0.264 3.328) 3.349 3.598 ( 2.099 -2.099 3.771) 4.800 4.105 ( 2.217 -2.217 1.558) 3.501 4.552 ( -3.606 3.606 -0.664) 5.143 4.620 ( -0.324 0.324 0.250) 0.522 5.412 ( -8.511 8.511 8.979) 15.016 5.516 ( -2.081 2.081 -11.675) 12.040 18.591 ( 0.524 -0.524 0.368) 0.827 18.806 ( -0.526 0.526 -0.463) 0.876 35.654 ( 0.612 -0.612 0.551) 1.026 35.738 ( 4.086 -4.086 1.223) 5.907 36.560 ( -0.554 0.554 10.975) 11.003 36.816 ( -1.657 1.657 -6.363) 6.781 50.284 ( 12.039 -12.039 -13.265) 21.583 50.443 ( 17.272 -17.272 10.136) 26.446 ======================= Grid point 222 (90/120) ======================= q-point: (-0.52 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.679 ( -0.000 -2.621 -1.628) 3.085 1.794 ( -0.000 -7.300 -6.021) 9.463 2.008 ( 0.000 6.487 5.096) 8.249 2.014 ( -0.000 8.041 -0.122) 8.042 2.547 ( 0.000 -2.086 1.399) 2.512 3.080 ( -0.000 3.303 -10.298) 10.815 3.136 ( 0.000 -6.407 0.004) 6.407 3.403 ( -0.000 -3.275 -1.230) 3.498 3.481 ( 0.000 -0.099 1.061) 1.065 3.508 ( 0.000 -3.552 3.041) 4.676 3.662 ( 0.000 -5.223 5.001) 7.231 4.174 ( 0.000 -3.226 0.365) 3.247 4.380 ( -0.000 6.223 0.719) 6.264 4.587 ( -0.000 4.627 -3.308) 5.688 4.896 ( 0.000 6.957 9.038) 11.405 5.606 ( -0.000 4.664 -9.014) 10.149 18.625 ( 0.000 -1.792 0.324) 1.821 18.771 ( -0.000 1.848 -0.432) 1.898 35.789 ( 0.000 -4.384 0.276) 4.393 35.826 ( 0.000 -3.449 1.092) 3.618 36.324 ( 0.000 1.095 9.622) 9.684 36.894 ( -0.000 0.782 -5.990) 6.041 50.488 ( 0.000 -1.471 18.456) 18.514 51.525 ( -0.000 -39.224 -23.762) 45.860 ======================= Grid point 223 (91/120) ======================= q-point: (-0.52 -0.19 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.557 ( -2.225 -3.326 -7.963) 8.912 1.748 ( 6.320 -6.450 -5.699) 10.679 2.043 ( -4.813 5.587 1.405) 7.507 2.214 ( 1.809 7.160 6.828) 10.057 2.470 ( 1.294 -7.175 -1.276) 7.401 3.046 ( -0.632 -1.432 2.021) 2.556 3.094 ( -2.587 0.559 -5.955) 6.517 3.282 ( -2.180 -1.517 -8.947) 9.332 3.489 ( 3.172 -1.981 3.011) 4.801 3.526 ( 3.927 -2.215 1.857) 4.876 3.584 ( 0.709 -3.739 3.462) 5.145 4.135 ( 2.451 -3.539 1.016) 4.423 4.486 ( -1.169 4.805 -0.379) 4.960 4.611 ( -0.524 0.223 -0.544) 0.788 5.039 ( -5.702 10.857 8.885) 15.144 5.663 ( -3.030 4.520 -9.179) 10.671 18.601 ( 0.513 -1.189 0.309) 1.331 18.798 ( -0.328 1.177 -0.385) 1.281 35.678 ( -1.547 -2.892 0.533) 3.323 35.792 ( 2.957 -3.777 1.009) 4.902 36.339 ( -0.497 0.968 9.484) 9.546 36.906 ( -0.771 1.130 -5.378) 5.549 50.438 ( 3.094 -5.223 12.473) 13.872 50.988 ( 15.292 -30.792 -16.834) 38.280 ======================= Grid point 241 (92/120) ======================= q-point: ( 0.35 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.519 ( 0.000 9.539 6.835) 11.735 1.807 ( -0.000 11.801 0.998) 11.843 1.932 ( -0.000 -0.810 -0.502) 0.953 1.993 ( -0.000 -4.457 -2.164) 4.954 2.498 ( -0.000 6.927 0.488) 6.944 3.126 ( -0.000 3.921 -3.197) 5.059 3.314 ( -0.000 -8.587 -2.749) 9.016 3.436 ( -0.000 1.153 -1.341) 1.768 3.505 ( -0.000 -0.167 -0.605) 0.628 3.513 ( 0.000 -5.136 4.407) 6.768 3.668 ( 0.000 -4.105 3.136) 5.166 4.241 ( 0.000 -4.017 -0.135) 4.020 4.262 ( -0.000 4.438 0.564) 4.474 4.438 ( -0.000 12.442 0.271) 12.445 4.773 ( 0.000 -4.288 2.696) 5.065 5.667 ( -0.000 3.347 -5.058) 6.065 18.656 ( 0.000 -2.082 0.242) 2.096 18.740 ( -0.000 2.100 -0.317) 2.124 35.856 ( 0.000 -1.264 0.426) 1.334 35.875 ( 0.000 -4.504 -0.492) 4.531 36.143 ( 0.000 1.122 6.246) 6.346 36.987 ( -0.000 -0.492 -3.422) 3.457 50.118 ( 0.000 7.009 11.032) 13.070 52.883 ( -0.000 -52.018 -23.408) 57.042 ======================= Grid point 242 (93/120) ======================= q-point: ( 0.35 -0.21 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.638 ( -1.544 3.490 2.302) 4.457 1.896 ( -0.406 -0.574 -1.137) 1.337 1.927 ( -1.607 2.988 -0.840) 3.495 1.975 ( -2.390 5.853 2.348) 6.744 2.618 ( 6.835 -3.682 -1.557) 7.918 3.098 ( -4.113 -6.988 1.509) 8.248 3.166 ( -1.192 0.558 -4.251) 4.450 3.367 ( -3.046 -0.045 0.510) 3.089 3.509 ( 0.976 0.814 -1.588) 2.034 3.524 ( 2.034 0.047 0.421) 2.078 3.604 ( 0.743 -3.556 1.577) 3.960 4.196 ( 2.867 -4.185 0.273) 5.080 4.390 ( 2.289 5.118 0.118) 5.608 4.619 ( -1.814 5.273 -1.166) 5.696 4.718 ( -2.351 3.017 5.459) 6.665 5.706 ( -4.289 5.335 -4.831) 8.378 18.624 ( 0.432 -1.742 0.208) 1.807 18.777 ( -0.088 1.666 -0.244) 1.686 35.739 ( -2.992 -4.277 0.291) 5.228 35.838 ( 1.175 -2.457 0.384) 2.750 36.164 ( -0.417 1.331 5.715) 5.882 36.980 ( -0.395 0.151 -3.165) 3.193 50.195 ( -3.574 5.466 9.577) 11.592 52.072 ( 16.385 -47.630 -15.446) 52.684 ======================= Grid point 243 (94/120) ======================= q-point: (-0.65 -0.21 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.635 ( -1.215 1.215 -1.680) 2.403 1.910 ( 3.647 -3.647 -1.104) 5.274 1.925 ( -3.460 3.460 1.413) 5.093 2.026 ( -7.375 7.375 3.565) 11.022 2.629 ( 7.496 -7.496 -2.671) 10.932 2.968 ( 0.903 -0.903 2.918) 3.185 3.161 ( -0.444 0.444 -5.313) 5.350 3.349 ( -1.303 1.303 0.773) 1.998 3.540 ( -2.542 2.542 -4.222) 5.545 3.549 ( 2.015 -2.015 2.212) 3.607 3.565 ( 3.002 -3.002 0.947) 4.350 4.182 ( 4.166 -4.166 0.566) 5.918 4.485 ( -0.819 0.819 -0.898) 1.465 4.599 ( -0.374 0.374 0.071) 0.534 4.760 ( -7.407 7.407 5.594) 11.876 5.715 ( -6.002 6.002 -4.694) 9.700 18.610 ( 1.041 -1.041 0.205) 1.487 18.793 ( -0.813 0.813 -0.205) 1.168 35.659 ( 0.532 -0.532 0.319) 0.817 35.824 ( 1.852 -1.852 0.469) 2.661 36.173 ( -0.936 0.936 5.594) 5.749 36.978 ( -0.493 0.493 -3.072) 3.150 50.211 ( -4.551 4.551 8.901) 10.984 51.767 ( 34.019 -34.019 -13.151) 49.875 ======================= Grid point 250 (95/120) ======================= q-point: (-0.21 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( -0.000 -0.000 -15.249) 15.249 0.986 ( -0.000 -0.000 -15.249) 15.249 2.120 ( -0.000 -0.000 -32.967) 32.967 2.156 ( -0.000 -0.000 -2.569) 2.569 2.156 ( -0.000 -0.000 -2.569) 2.569 2.789 ( 0.000 0.000 8.721) 8.721 3.211 ( 0.000 0.000 3.405) 3.405 3.211 ( 0.000 0.000 3.405) 3.405 3.383 ( 0.000 0.000 1.050) 1.050 3.623 ( 0.000 0.000 3.225) 3.225 3.623 ( 0.000 0.000 3.225) 3.225 4.093 ( 0.000 0.000 1.556) 1.556 4.631 ( 0.000 0.000 0.243) 0.243 4.631 ( 0.000 0.000 0.243) 0.243 5.321 ( -0.000 -0.000 -10.966) 10.966 5.779 ( 0.000 0.000 8.205) 8.205 18.592 ( 0.000 0.000 0.486) 0.486 18.808 ( -0.000 -0.000 -0.446) 0.446 35.652 ( 0.000 0.000 0.501) 0.501 35.652 ( 0.000 0.000 0.501) 0.501 36.746 ( -0.000 -0.000 -5.296) 5.296 36.784 ( 0.000 0.000 10.189) 10.189 49.886 ( -0.000 -0.000 -7.991) 7.991 49.886 ( -0.000 -0.000 -7.991) 7.991 ======================= Grid point 254 (96/120) ======================= q-point: (-0.21 -0.21 0.66) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.520 ( 2.841 2.841 -5.184) 6.559 1.661 ( -2.113 -2.113 4.270) 5.212 2.071 ( 3.140 3.140 -14.550) 15.213 2.408 ( -1.735 -1.735 13.565) 13.785 2.495 ( 1.091 1.091 -14.222) 14.305 2.794 ( -0.181 -0.181 12.371) 12.374 2.996 ( -1.166 -1.166 -0.774) 1.822 3.034 ( -2.798 -2.798 1.200) 4.134 3.599 ( 1.428 1.428 -5.132) 5.515 3.707 ( 0.289 0.289 4.316) 4.335 3.912 ( -2.106 -2.106 -7.252) 7.839 4.018 ( 1.134 1.134 6.556) 6.750 4.567 ( 3.655 3.655 -0.829) 5.235 4.625 ( 0.205 0.205 0.999) 1.041 4.903 ( -3.653 -3.653 -5.420) 7.488 4.967 ( -0.775 -0.775 5.108) 5.225 18.715 ( -0.023 -0.023 -0.417) 0.419 18.723 ( 0.142 0.142 0.568) 0.603 35.698 ( -0.071 -0.071 0.275) 0.293 35.711 ( -2.175 -2.175 -0.418) 3.104 36.465 ( -0.130 -0.130 -10.904) 10.905 36.677 ( -0.421 -0.421 9.916) 9.934 51.120 ( 4.455 4.455 -50.448) 50.840 52.277 ( -1.654 -1.654 57.707) 57.754 ======================= Grid point 259 (97/120) ======================= q-point: ( 0.22 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.215 ( -0.000 13.366 0.000) 13.366 1.533 ( -0.000 15.307 0.000) 15.307 1.964 ( 0.000 -1.781 -0.000) 1.781 2.074 ( 0.000 -2.297 -0.000) 2.297 2.251 ( -0.000 17.742 0.000) 17.742 3.080 ( -0.000 4.109 0.000) 4.109 3.443 ( -0.000 0.564 0.000) 0.564 3.479 ( -0.000 2.074 0.000) 2.074 3.522 ( 0.000 -4.458 -0.000) 4.458 3.557 ( 0.000 -9.803 -0.000) 9.803 3.698 ( 0.000 -2.700 -0.000) 2.700 4.199 ( -0.000 1.602 0.000) 1.602 4.207 ( -0.000 11.277 0.000) 11.277 4.329 ( 0.000 -5.101 -0.000) 5.101 4.837 ( 0.000 -4.517 -0.000) 4.517 5.680 ( -0.000 0.742 0.000) 0.742 18.694 ( 0.000 -2.138 -0.000) 2.138 18.704 ( -0.000 2.061 0.000) 2.061 35.853 ( -0.000 1.239 0.000) 1.239 35.978 ( 0.000 -4.875 -0.000) 4.875 36.043 ( -0.000 1.787 0.000) 1.787 37.039 ( 0.000 -1.190 -0.000) 1.190 49.865 ( -0.000 7.186 0.000) 7.186 54.221 ( 0.000 -56.354 -0.000) 56.354 ======================= Grid point 260 (98/120) ======================= q-point: ( 0.22 -0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 328 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.450 ( 0.588 9.896 0.000) 9.914 1.711 ( -7.268 13.796 0.000) 15.593 1.919 ( -1.781 -1.312 0.000) 2.212 2.009 ( -0.543 -2.896 -0.000) 2.947 2.625 ( 11.752 5.094 -0.000) 12.809 3.135 ( -1.861 3.142 0.000) 3.651 3.293 ( -6.563 -9.074 -0.000) 11.199 3.376 ( -3.068 -1.958 0.000) 3.640 3.468 ( -5.131 4.470 0.000) 6.805 3.524 ( 4.107 -2.029 -0.000) 4.581 3.652 ( 1.109 -3.168 -0.000) 3.357 4.271 ( 3.695 -2.473 -0.000) 4.446 4.313 ( 4.742 1.011 -0.000) 4.848 4.416 ( -1.344 11.300 0.000) 11.380 4.742 ( -0.916 -4.558 -0.000) 4.649 5.666 ( -5.345 3.651 0.000) 6.473 18.658 ( 0.460 -2.125 -0.000) 2.174 18.746 ( 0.226 1.863 0.000) 1.877 35.819 ( -3.048 -3.629 -0.000) 4.739 35.871 ( -1.442 -1.832 -0.000) 2.331 36.075 ( -0.237 1.686 0.000) 1.702 37.018 ( -0.354 -0.614 -0.000) 0.708 49.949 ( -5.984 8.380 0.000) 10.297 53.257 ( 13.260 -55.937 -0.000) 57.487 ======================= Grid point 261 (99/120) ======================= q-point: ( 0.22 -0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 328 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.579 ( -1.526 4.368 0.000) 4.627 1.814 ( -7.645 11.241 0.000) 13.594 1.875 ( -2.081 1.280 0.000) 2.443 1.965 ( 0.719 -2.028 -0.000) 2.151 2.791 ( 7.839 -5.793 -0.000) 9.747 3.008 ( -2.462 -6.009 -0.000) 6.494 3.215 ( -1.250 4.125 0.000) 4.310 3.303 ( -1.172 -1.031 0.000) 1.561 3.480 ( -5.763 6.879 0.000) 8.974 3.556 ( 2.584 -1.515 -0.000) 2.995 3.624 ( 2.905 -3.777 -0.000) 4.765 4.267 ( 4.835 -5.287 -0.000) 7.164 4.460 ( 4.759 2.728 -0.000) 5.486 4.554 ( -4.670 8.640 0.000) 9.822 4.631 ( -2.448 -3.548 -0.000) 4.311 5.636 ( -7.667 6.624 0.000) 10.132 18.633 ( 0.808 -1.612 -0.000) 1.804 18.776 ( -0.292 1.195 0.000) 1.231 35.686 ( -1.968 -2.647 -0.000) 3.298 35.840 ( -0.634 -0.178 0.000) 0.659 36.095 ( -0.736 1.276 0.000) 1.473 37.005 ( -0.379 0.020 0.000) 0.379 49.976 ( -8.106 8.730 0.000) 11.913 52.688 ( 29.960 -45.774 -0.000) 54.707 ======================= Grid point 268 (100/120) ======================= q-point: (-0.34 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.321 ( -0.000 -5.074 -12.240) 13.250 1.329 ( -0.000 -5.869 -12.284) 13.614 2.184 ( -0.000 2.513 -2.469) 3.523 2.214 ( -0.000 -0.179 -2.243) 2.250 2.571 ( 0.000 0.228 11.662) 11.664 2.747 ( -0.000 -0.633 -27.871) 27.878 3.108 ( 0.000 1.866 3.605) 4.059 3.201 ( 0.000 -6.289 4.387) 7.668 3.406 ( 0.000 -4.132 1.869) 4.535 3.551 ( 0.000 0.634 3.191) 3.254 3.584 ( 0.000 -2.806 3.648) 4.602 4.083 ( 0.000 -2.143 1.557) 2.649 4.595 ( -0.000 3.314 0.312) 3.329 4.616 ( -0.000 1.069 -0.272) 1.103 5.497 ( 0.000 9.335 9.723) 13.479 5.536 ( -0.000 2.016 -11.977) 12.146 18.586 ( 0.000 -0.506 0.408) 0.650 18.811 ( -0.000 0.678 -0.508) 0.847 35.663 ( 0.000 -2.202 0.565) 2.273 35.682 ( 0.000 -3.988 0.990) 4.108 36.565 ( 0.000 0.563 10.994) 11.009 36.833 ( -0.000 1.761 -5.802) 6.064 50.175 ( -0.000 -13.072 -10.484) 16.757 50.255 ( 0.000 -19.750 1.611) 19.815 ======================= Grid point 287 (101/120) ======================= q-point: (-0.47 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.609 ( -0.000 -4.169 -6.556) 7.769 1.657 ( -0.000 -6.768 -8.193) 10.627 2.129 ( 0.000 5.812 6.258) 8.540 2.145 ( -0.000 5.693 -1.198) 5.818 2.469 ( 0.000 -5.454 2.253) 5.901 3.053 ( 0.000 -2.228 1.306) 2.583 3.121 ( -0.000 0.451 -6.597) 6.612 3.322 ( -0.000 -3.964 -8.775) 9.629 3.433 ( 0.000 -4.171 3.617) 5.520 3.487 ( 0.000 0.408 1.869) 1.913 3.578 ( 0.000 -3.772 3.346) 5.043 4.111 ( 0.000 -3.378 0.966) 3.513 4.498 ( -0.000 5.860 0.475) 5.880 4.616 ( -0.000 0.194 -1.141) 1.158 5.095 ( 0.000 11.740 9.503) 15.105 5.693 ( -0.000 4.280 -9.525) 10.443 18.596 ( 0.000 -1.223 0.305) 1.261 18.801 ( -0.000 1.329 -0.434) 1.398 35.710 ( 0.000 -3.791 0.465) 3.819 35.746 ( 0.000 -4.661 1.099) 4.789 36.344 ( 0.000 1.001 9.484) 9.537 36.914 ( -0.000 1.171 -5.121) 5.253 50.404 ( 0.000 -6.840 8.871) 11.202 50.842 ( -0.000 -31.608 -14.508) 34.778 ======================= Grid point 288 (102/120) ======================= q-point: (-0.47 -0.25 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.518 ( 0.466 -0.466 -9.771) 9.793 1.631 ( 5.674 -5.674 -8.105) 11.405 2.136 ( -4.453 4.453 1.490) 6.471 2.322 ( -1.818 1.818 9.214) 9.566 2.337 ( 4.223 -4.223 -2.980) 6.675 3.039 ( -0.221 0.221 4.592) 4.603 3.089 ( 0.577 -0.577 -1.213) 1.463 3.275 ( -0.561 0.561 -18.005) 18.023 3.413 ( 4.476 -4.476 2.546) 6.822 3.509 ( 0.781 -0.781 1.946) 2.238 3.529 ( 1.670 -1.670 3.046) 3.855 4.077 ( 2.279 -2.279 1.205) 3.440 4.561 ( -2.893 2.893 -0.280) 4.101 4.616 ( -0.329 0.329 0.184) 0.500 5.217 ( -7.065 7.065 10.504) 14.497 5.733 ( -2.663 2.663 -9.828) 10.525 18.584 ( 0.571 -0.571 0.326) 0.871 18.815 ( -0.586 0.586 -0.428) 0.933 35.644 ( 0.607 -0.607 0.493) 0.990 35.717 ( 3.785 -3.785 0.878) 5.425 36.354 ( -0.550 0.550 9.445) 9.477 36.926 ( -0.836 0.836 -4.650) 4.798 50.327 ( 5.498 -5.498 2.737) 8.242 50.528 ( 16.878 -16.878 -11.022) 26.291 ======================= Grid point 305 (103/120) ======================= q-point: ( 0.40 -0.26 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.655 ( 0.000 4.493 3.233) 5.535 1.891 ( -0.000 -5.236 -3.683) 6.402 1.940 ( 0.000 2.066 1.324) 2.454 2.012 ( -0.000 9.044 0.249) 9.047 2.545 ( -0.000 -1.588 -0.568) 1.687 3.156 ( -0.000 -7.544 -1.853) 7.768 3.164 ( -0.000 -0.665 -0.146) 0.681 3.425 ( 0.000 -4.161 4.709) 6.284 3.451 ( -0.000 0.447 -0.230) 0.503 3.521 ( -0.000 2.555 -6.230) 6.734 3.597 ( 0.000 -3.611 1.813) 4.041 4.168 ( 0.000 -3.796 0.216) 3.802 4.368 ( -0.000 6.421 0.451) 6.437 4.635 ( -0.000 4.367 -1.566) 4.640 4.741 ( 0.000 4.878 6.124) 7.829 5.748 ( -0.000 4.944 -5.080) 7.089 18.619 ( 0.000 -1.750 0.207) 1.762 18.778 ( -0.000 1.823 -0.264) 1.842 35.786 ( 0.000 -4.730 0.085) 4.731 35.809 ( 0.000 -3.617 0.619) 3.670 36.168 ( 0.000 1.379 5.722) 5.886 36.984 ( -0.000 0.150 -3.066) 3.069 50.230 ( 0.000 4.621 8.208) 9.419 51.912 ( -0.000 -49.115 -14.377) 51.176 ======================= Grid point 306 (104/120) ======================= q-point: (-0.60 -0.26 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.665 ( -1.963 0.146 -2.610) 3.269 1.836 ( 3.802 -4.247 -3.094) 6.486 1.981 ( -2.295 3.702 3.448) 5.555 2.132 ( -3.500 7.463 1.363) 8.355 2.507 ( 4.751 -7.164 -1.636) 8.751 2.990 ( -2.880 -3.835 2.691) 5.500 3.148 ( 1.997 -2.487 -2.177) 3.862 3.356 ( 0.096 -1.345 3.391) 3.649 3.491 ( 3.229 -0.979 1.414) 3.658 3.536 ( 0.641 -3.276 1.286) 3.577 3.582 ( -1.747 3.990 -10.221) 11.110 4.119 ( 2.388 -3.820 0.553) 4.539 4.489 ( -0.034 5.040 -0.088) 5.041 4.620 ( -1.262 -0.997 -0.342) 1.644 4.875 ( -4.398 9.126 7.019) 12.324 5.808 ( -3.584 5.123 -5.185) 8.123 18.596 ( 0.503 -1.183 0.194) 1.301 18.805 ( -0.388 1.200 -0.238) 1.283 35.669 ( -1.522 -2.862 0.318) 3.257 35.776 ( 2.964 -3.795 0.526) 4.844 36.187 ( -0.514 1.060 5.554) 5.677 36.987 ( -0.403 0.508 -2.778) 2.853 50.272 ( -1.996 2.685 4.972) 5.993 51.257 ( 18.925 -37.233 -9.756) 42.891 ======================= Grid point 323 (105/120) ======================= q-point: ( 0.28 -0.28 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.444 ( -0.000 10.699 0.000) 10.699 1.796 ( -0.000 12.520 0.000) 12.520 1.937 ( 0.000 -0.994 -0.000) 0.994 2.015 ( 0.000 -3.931 -0.000) 3.931 2.495 ( -0.000 7.866 0.000) 7.866 3.154 ( -0.000 2.885 0.000) 2.885 3.366 ( 0.000 -10.192 -0.000) 10.192 3.439 ( 0.000 -4.258 -0.000) 4.258 3.450 ( -0.000 0.160 0.000) 0.160 3.516 ( -0.000 2.455 0.000) 2.455 3.643 ( 0.000 -3.164 -0.000) 3.164 4.242 ( 0.000 -4.169 -0.000) 4.169 4.256 ( -0.000 4.482 0.000) 4.482 4.429 ( -0.000 11.895 0.000) 11.895 4.751 ( 0.000 -4.397 -0.000) 4.397 5.718 ( -0.000 3.259 0.000) 3.259 18.654 ( 0.000 -2.064 -0.000) 2.064 18.744 ( -0.000 2.051 0.000) 2.051 35.852 ( 0.000 -1.402 -0.000) 1.402 35.882 ( 0.000 -5.207 -0.000) 5.207 36.078 ( -0.000 1.786 0.000) 1.786 37.021 ( 0.000 -0.652 -0.000) 0.652 50.010 ( -0.000 7.815 0.000) 7.815 53.125 ( 0.000 -58.287 -0.000) 58.287 ======================= Grid point 324 (106/120) ======================= q-point: ( 0.28 -0.28 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.603 ( -0.967 6.034 0.000) 6.111 1.909 ( -1.470 0.024 0.000) 1.470 1.945 ( -5.831 10.913 0.000) 12.373 1.949 ( 0.915 -3.049 -0.000) 3.184 2.634 ( 7.552 -3.524 -0.000) 8.334 3.080 ( -4.781 -7.525 -0.000) 8.916 3.222 ( 0.908 -0.184 -0.000) 0.926 3.336 ( -2.119 -2.099 0.000) 2.982 3.494 ( 3.524 -1.169 -0.000) 3.713 3.568 ( -3.197 6.256 0.000) 7.026 3.589 ( 0.981 -3.478 -0.000) 3.613 4.193 ( 2.808 -4.376 -0.000) 5.199 4.388 ( 2.627 5.202 0.000) 5.828 4.623 ( -2.540 10.316 0.000) 10.624 4.667 ( -1.302 -3.203 -0.000) 3.457 5.755 ( -4.544 5.465 0.000) 7.107 18.621 ( 0.431 -1.733 -0.000) 1.786 18.780 ( -0.106 1.647 0.000) 1.650 35.736 ( -3.021 -4.331 -0.000) 5.280 35.834 ( 1.233 -2.625 -0.000) 2.901 36.106 ( -0.410 1.496 0.000) 1.551 37.012 ( -0.298 -0.041 0.000) 0.301 50.102 ( -4.917 7.504 0.000) 8.971 52.229 ( 17.465 -51.419 -0.000) 54.304 ======================= Grid point 325 (107/120) ======================= q-point: ( 0.28 -0.28 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.639 ( -2.431 2.431 0.000) 3.438 1.912 ( -2.184 2.184 0.000) 3.089 1.920 ( 2.608 -2.608 -0.000) 3.688 1.999 ( -8.271 8.271 0.000) 11.697 2.656 ( 7.791 -7.791 -0.000) 11.019 2.937 ( 1.269 -1.269 -0.000) 1.794 3.248 ( 0.987 -0.987 -0.000) 1.396 3.293 ( -0.058 0.058 0.000) 0.082 3.527 ( 1.825 -1.825 -0.000) 2.580 3.555 ( 3.094 -3.094 -0.000) 4.376 3.602 ( -6.008 6.008 0.000) 8.496 4.177 ( 4.193 -4.193 -0.000) 5.930 4.494 ( -0.478 0.478 0.000) 0.676 4.598 ( -0.371 0.371 0.000) 0.524 4.700 ( -6.601 6.601 0.000) 9.335 5.762 ( -6.299 6.299 0.000) 8.908 18.608 ( 1.035 -1.035 -0.000) 1.463 18.795 ( -0.823 0.823 0.000) 1.164 35.656 ( 0.524 -0.524 -0.000) 0.741 35.819 ( 1.921 -1.921 -0.000) 2.717 36.116 ( -0.977 0.977 0.000) 1.381 37.008 ( -0.320 0.320 0.000) 0.452 50.125 ( -6.786 6.786 0.000) 9.597 51.900 ( 36.318 -36.318 -0.000) 51.361 ======================= Grid point 333 (108/120) ======================= q-point: (-0.29 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.271 ( -0.000 -0.000 -13.402) 13.402 1.271 ( -0.000 -0.000 -13.402) 13.402 2.208 ( -0.000 -0.000 -2.574) 2.574 2.208 ( -0.000 -0.000 -2.574) 2.574 2.577 ( 0.000 0.000 12.407) 12.407 2.742 ( -0.000 -0.000 -29.780) 29.780 3.134 ( 0.000 0.000 4.247) 4.247 3.134 ( 0.000 0.000 4.247) 4.247 3.359 ( 0.000 0.000 1.409) 1.409 3.557 ( 0.000 0.000 3.332) 3.332 3.557 ( 0.000 0.000 3.332) 3.332 4.061 ( 0.000 0.000 1.584) 1.584 4.627 ( 0.000 0.000 0.233) 0.233 4.627 ( 0.000 0.000 0.233) 0.233 5.555 ( -0.000 -0.000 -12.245) 12.245 5.591 ( 0.000 0.000 10.725) 10.725 18.582 ( 0.000 0.000 0.477) 0.477 18.817 ( -0.000 -0.000 -0.512) 0.512 35.641 ( 0.000 0.000 0.554) 0.554 35.641 ( 0.000 0.000 0.554) 0.554 36.571 ( 0.000 0.000 11.002) 11.002 36.851 ( -0.000 -0.000 -5.156) 5.156 50.049 ( -0.000 -0.000 -8.213) 8.213 50.049 ( -0.000 -0.000 -8.213) 8.213 ======================= Grid point 351 (109/120) ======================= q-point: (-0.41 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.538 ( -0.000 -2.890 -9.498) 9.928 1.550 ( -0.000 -4.162 -9.876) 10.717 2.218 ( 0.000 3.493 4.021) 5.327 2.227 ( -0.000 2.917 -1.866) 3.463 2.368 ( 0.000 -4.450 5.959) 7.437 3.040 ( 0.000 0.381 3.177) 3.200 3.086 ( 0.000 -3.275 2.929) 4.394 3.286 ( -0.000 -0.145 -22.095) 22.096 3.361 ( 0.000 -3.071 2.469) 3.941 3.494 ( 0.000 0.254 2.463) 2.476 3.519 ( 0.000 -2.310 2.794) 3.625 4.055 ( 0.000 -2.270 1.232) 2.582 4.589 ( -0.000 3.479 0.267) 3.489 4.620 ( -0.000 0.227 -0.125) 0.259 5.286 ( 0.000 7.570 11.377) 13.666 5.759 ( -0.000 2.533 -10.098) 10.411 18.579 ( 0.000 -0.590 0.345) 0.683 18.820 ( -0.000 0.694 -0.455) 0.830 35.652 ( 0.000 -2.190 0.489) 2.244 35.665 ( 0.000 -3.419 0.731) 3.497 36.359 ( 0.000 0.569 9.437) 9.454 36.934 ( -0.000 0.860 -4.350) 4.434 50.267 ( -0.000 -6.419 -1.902) 6.695 50.369 ( -0.000 -17.539 -8.751) 19.601 ======================= Grid point 369 (110/120) ======================= q-point: (-0.54 -0.32 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.693 ( -0.000 0.187 -1.826) 1.835 1.789 ( -0.000 -5.133 -4.872) 7.077 2.004 ( 0.000 4.083 4.644) 6.183 2.162 ( -0.000 6.527 -0.548) 6.550 2.462 ( 0.000 -6.269 -0.529) 6.291 3.043 ( 0.000 -4.294 -0.176) 4.297 3.104 ( 0.000 -4.903 2.704) 5.599 3.357 ( 0.000 -2.931 3.531) 4.589 3.454 ( 0.000 0.025 0.838) 0.839 3.531 ( 0.000 -3.273 1.501) 3.601 3.600 ( -0.000 4.994 -12.536) 13.495 4.096 ( 0.000 -3.725 0.527) 3.762 4.490 ( -0.000 6.079 0.293) 6.086 4.633 ( -0.000 -0.983 -0.581) 1.142 4.918 ( 0.000 9.740 7.697) 12.414 5.843 ( -0.000 4.809 -5.382) 7.217 18.591 ( 0.000 -1.228 0.190) 1.243 18.808 ( -0.000 1.345 -0.258) 1.369 35.703 ( 0.000 -3.872 0.254) 3.880 35.729 ( 0.000 -4.466 0.596) 4.505 36.192 ( 0.000 1.104 5.543) 5.651 36.991 ( -0.000 0.518 -2.659) 2.709 50.290 ( 0.000 1.824 3.231) 3.710 51.075 ( -0.000 -38.163 -8.479) 39.094 ======================= Grid point 370 (111/120) ======================= q-point: (-0.54 -0.32 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.668 ( -0.528 0.528 -4.977) 5.032 1.758 ( 3.756 -3.756 -4.526) 6.979 2.045 ( -2.799 2.799 5.535) 6.805 2.237 ( -3.222 3.222 0.785) 4.624 2.383 ( 4.894 -4.894 -1.595) 7.102 2.957 ( -0.343 0.343 3.350) 3.385 3.082 ( 4.237 -4.237 0.358) 6.003 3.328 ( 1.202 -1.202 2.872) 3.337 3.477 ( 1.363 -1.363 1.014) 2.178 3.482 ( 1.394 -1.394 1.656) 2.575 3.654 ( -3.044 3.044 -14.674) 15.292 4.059 ( 2.346 -2.346 0.661) 3.384 4.565 ( -2.527 2.527 -0.157) 3.578 4.613 ( -0.318 0.318 0.098) 0.461 5.016 ( -5.341 5.341 8.934) 11.700 5.888 ( -3.096 3.096 -5.562) 7.079 18.579 ( 0.587 -0.587 0.194) 0.853 18.822 ( -0.623 0.623 -0.260) 0.919 35.636 ( 0.594 -0.594 0.293) 0.889 35.704 ( 3.604 -3.604 0.465) 5.118 36.203 ( -0.579 0.579 5.497) 5.557 36.997 ( -0.423 0.423 -2.455) 2.527 50.302 ( -0.692 0.692 0.333) 1.034 50.703 ( 20.391 -20.391 -6.287) 29.515 ======================= Grid point 387 (112/120) ======================= q-point: ( 0.33 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.612 ( -0.000 6.859 0.000) 6.859 1.930 ( 0.000 -4.845 -0.000) 4.845 1.933 ( -0.000 0.690 0.000) 0.690 2.008 ( -0.000 9.835 0.000) 9.835 2.552 ( 0.000 -1.411 -0.000) 1.411 3.158 ( 0.000 -2.636 -0.000) 2.636 3.184 ( 0.000 -8.615 -0.000) 8.615 3.366 ( 0.000 -3.297 -0.000) 3.297 3.450 ( 0.000 -0.154 -0.000) 0.154 3.580 ( 0.000 -3.400 -0.000) 3.400 3.598 ( -0.000 6.309 0.000) 6.309 4.166 ( 0.000 -3.995 -0.000) 3.995 4.363 ( -0.000 6.502 0.000) 6.502 4.648 ( -0.000 10.907 0.000) 10.907 4.679 ( 0.000 -2.974 -0.000) 2.974 5.799 ( -0.000 5.048 0.000) 5.048 18.617 ( 0.000 -1.734 -0.000) 1.734 18.781 ( -0.000 1.807 0.000) 1.807 35.785 ( 0.000 -4.924 -0.000) 4.924 35.803 ( 0.000 -3.666 -0.000) 3.666 36.110 ( -0.000 1.569 0.000) 1.569 37.015 ( 0.000 -0.056 -0.000) 0.056 50.151 ( -0.000 6.814 0.000) 6.814 52.059 ( 0.000 -53.099 -0.000) 53.099 ======================= Grid point 388 (113/120) ======================= q-point: ( 0.33 -0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 328 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.680 ( -1.898 2.488 0.000) 3.129 1.868 ( 2.528 -3.610 -0.000) 4.408 1.949 ( -1.419 2.112 0.000) 2.544 2.123 ( -4.581 7.758 0.000) 9.009 2.524 ( 5.454 -7.192 -0.000) 9.026 2.960 ( -3.560 -4.463 -0.000) 5.709 3.182 ( 5.510 -4.167 -0.000) 6.908 3.304 ( -0.959 -1.061 -0.000) 1.430 3.476 ( 2.816 -0.737 -0.000) 2.911 3.523 ( 0.745 -3.372 -0.000) 3.454 3.698 ( -3.802 7.032 0.000) 7.994 4.113 ( 2.365 -3.919 -0.000) 4.577 4.490 ( 0.341 5.172 0.000) 5.183 4.623 ( -1.493 -1.431 0.000) 2.068 4.798 ( -3.593 7.904 0.000) 8.683 5.860 ( -3.785 5.345 0.000) 6.549 18.594 ( 0.499 -1.179 -0.000) 1.280 18.807 ( -0.406 1.208 0.000) 1.274 35.666 ( -1.518 -2.851 -0.000) 3.230 35.771 ( 2.971 -3.809 -0.000) 4.831 36.131 ( -0.530 1.118 0.000) 1.237 37.015 ( -0.286 0.314 0.000) 0.424 50.225 ( -3.665 5.319 0.000) 6.459 51.356 ( 20.223 -39.686 -0.000) 44.542 ======================= Grid point 414 (114/120) ======================= q-point: (-0.36 -0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.510 ( -0.000 -0.000 -10.545) 10.545 1.510 ( -0.000 -0.000 -10.545) 10.545 2.254 ( -0.000 -0.000 -2.077) 2.077 2.254 ( -0.000 -0.000 -2.077) 2.077 2.322 ( 0.000 0.000 12.665) 12.665 3.047 ( 0.000 0.000 4.385) 4.385 3.047 ( 0.000 0.000 4.385) 4.385 3.289 ( -0.000 -0.000 -25.265) 25.265 3.330 ( 0.000 0.000 1.409) 1.409 3.496 ( 0.000 0.000 2.711) 2.711 3.496 ( 0.000 0.000 2.711) 2.711 4.032 ( 0.000 0.000 1.292) 1.292 4.623 ( 0.000 0.000 0.188) 0.188 4.623 ( 0.000 0.000 0.188) 0.188 5.361 ( 0.000 0.000 12.362) 12.362 5.784 ( -0.000 -0.000 -10.340) 10.340 18.573 ( 0.000 0.000 0.376) 0.376 18.827 ( -0.000 -0.000 -0.466) 0.466 35.631 ( 0.000 0.000 0.481) 0.481 35.631 ( 0.000 0.000 0.481) 0.481 36.365 ( 0.000 0.000 9.427) 9.427 36.943 ( -0.000 -0.000 -4.034) 4.034 50.200 ( -0.000 -0.000 -6.780) 6.780 50.200 ( -0.000 -0.000 -6.780) 6.780 ======================= Grid point 434 (115/120) ======================= q-point: (-0.48 -0.37 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.685 ( -0.000 -0.675 -5.024) 5.069 1.708 ( -0.000 -3.156 -5.773) 6.579 2.075 ( 0.000 3.033 6.900) 7.537 2.256 ( -0.000 3.316 -1.016) 3.468 2.343 ( 0.000 -5.382 -0.568) 5.411 2.988 ( 0.000 -1.788 2.018) 2.697 3.012 ( 0.000 -4.045 3.171) 5.140 3.317 ( 0.000 -1.253 1.766) 2.165 3.454 ( 0.000 -0.021 1.332) 1.332 3.477 ( 0.000 -2.251 1.472) 2.690 3.684 ( -0.000 3.439 -16.035) 16.399 4.036 ( 0.000 -2.395 0.682) 2.490 4.584 ( -0.000 3.616 0.159) 3.619 4.622 ( -0.000 -0.284 -0.080) 0.295 5.068 ( 0.000 5.681 9.793) 11.322 5.919 ( -0.000 2.922 -5.719) 6.422 18.573 ( 0.000 -0.621 0.198) 0.652 18.828 ( -0.000 0.714 -0.274) 0.765 35.644 ( 0.000 -2.188 0.282) 2.206 35.654 ( 0.000 -3.095 0.400) 3.121 36.208 ( 0.000 0.601 5.483) 5.516 37.001 ( -0.000 0.433 -2.329) 2.369 50.307 ( -0.000 0.193 -1.737) 1.747 50.508 ( -0.000 -20.875 -5.008) 21.467 ======================= Grid point 452 (116/120) ======================= q-point: ( 0.39 -0.39 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.702 ( -0.000 2.816 0.000) 2.816 1.839 ( 0.000 -4.552 -0.000) 4.552 1.963 ( -0.000 2.285 0.000) 2.285 2.167 ( -0.000 6.890 0.000) 6.890 2.469 ( 0.000 -6.373 -0.000) 6.373 3.048 ( 0.000 -5.722 -0.000) 5.722 3.074 ( 0.000 -5.501 -0.000) 5.501 3.317 ( 0.000 -1.755 -0.000) 1.755 3.445 ( 0.000 -0.268 -0.000) 0.268 3.516 ( 0.000 -3.241 -0.000) 3.241 3.736 ( -0.000 7.530 0.000) 7.530 4.091 ( 0.000 -3.847 -0.000) 3.847 4.487 ( -0.000 6.164 0.000) 6.164 4.639 ( 0.000 -1.364 -0.000) 1.364 4.832 ( -0.000 8.363 0.000) 8.363 5.897 ( -0.000 5.004 0.000) 5.004 18.589 ( 0.000 -1.225 -0.000) 1.225 18.811 ( -0.000 1.350 0.000) 1.350 35.700 ( 0.000 -3.915 -0.000) 3.915 35.723 ( 0.000 -4.391 -0.000) 4.391 36.136 ( -0.000 1.164 0.000) 1.164 37.018 ( -0.000 0.318 0.000) 0.318 50.260 ( -0.000 4.654 0.000) 4.654 51.161 ( 0.000 -40.671 -0.000) 40.671 ======================= Grid point 453 (117/120) ======================= q-point: ( 0.39 0.61 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.713 ( -1.373 1.373 0.000) 1.942 1.803 ( 2.964 -2.964 -0.000) 4.192 1.988 ( -1.628 1.628 0.000) 2.302 2.233 ( -3.779 3.779 0.000) 5.344 2.399 ( 5.111 -5.111 -0.000) 7.229 2.921 ( -0.440 0.440 0.000) 0.622 3.079 ( 6.093 -6.093 -0.000) 8.616 3.296 ( -0.061 0.061 0.000) 0.086 3.465 ( 1.306 -1.306 -0.000) 1.846 3.467 ( 1.514 -1.514 -0.000) 2.140 3.813 ( -4.569 4.569 0.000) 6.462 4.052 ( 2.373 -2.373 -0.000) 3.356 4.567 ( -2.392 2.392 0.000) 3.382 4.612 ( -0.311 0.311 0.000) 0.440 4.915 ( -4.300 4.300 0.000) 6.081 5.944 ( -3.255 3.255 0.000) 4.603 18.577 ( 0.589 -0.589 -0.000) 0.833 18.825 ( -0.636 0.636 0.000) 0.899 35.633 ( 0.587 -0.587 -0.000) 0.830 35.699 ( 3.546 -3.546 -0.000) 5.015 36.147 ( -0.598 0.598 0.000) 0.845 37.021 ( -0.300 0.300 0.000) 0.424 50.301 ( -2.632 2.632 0.000) 3.722 50.766 ( 21.681 -21.681 -0.000) 30.662 ======================= Grid point 498 (118/120) ======================= q-point: (-0.43 -0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.677 ( -0.000 -0.000 -6.112) 6.112 1.677 ( -0.000 -0.000 -6.112) 6.112 2.107 ( 0.000 0.000 8.265) 8.265 2.287 ( -0.000 -0.000 -1.157) 1.157 2.287 ( -0.000 -0.000 -1.157) 1.157 2.971 ( 0.000 0.000 3.039) 3.039 2.971 ( 0.000 0.000 3.039) 3.039 3.306 ( 0.000 0.000 0.896) 0.896 3.454 ( 0.000 0.000 1.507) 1.507 3.454 ( 0.000 0.000 1.507) 1.507 3.718 ( -0.000 -0.000 -17.224) 17.224 4.012 ( 0.000 0.000 0.725) 0.725 4.620 ( 0.000 0.000 0.108) 0.108 4.620 ( 0.000 0.000 0.108) 0.108 5.123 ( 0.000 0.000 10.721) 10.721 5.947 ( -0.000 -0.000 -5.861) 5.861 18.568 ( 0.000 0.000 0.207) 0.207 18.835 ( -0.000 -0.000 -0.283) 0.283 35.623 ( 0.000 0.000 0.281) 0.281 35.623 ( 0.000 0.000 0.281) 0.281 36.214 ( 0.000 0.000 5.469) 5.469 37.005 ( -0.000 -0.000 -2.200) 2.200 50.307 ( -0.000 -0.000 -3.848) 3.848 50.307 ( -0.000 -0.000 -3.848) 3.848 ======================= Grid point 520 (119/120) ======================= q-point: ( 0.44 0.56 -0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.733 ( -0.000 0.794 0.000) 0.794 1.767 ( 0.000 -2.807 -0.000) 2.807 2.004 ( -0.000 1.732 0.000) 1.732 2.266 ( -0.000 3.478 0.000) 3.478 2.351 ( 0.000 -5.178 -0.000) 5.178 2.967 ( 0.000 -2.897 -0.000) 2.897 2.978 ( 0.000 -3.967 -0.000) 3.967 3.299 ( 0.000 -0.345 -0.000) 0.345 3.441 ( 0.000 -0.192 -0.000) 0.192 3.462 ( 0.000 -2.278 -0.000) 2.278 3.858 ( -0.000 4.853 0.000) 4.853 4.029 ( 0.000 -2.444 -0.000) 2.444 4.583 ( -0.000 3.670 0.000) 3.670 4.623 ( 0.000 -0.477 -0.000) 0.477 4.956 ( -0.000 4.548 0.000) 4.548 5.976 ( -0.000 3.066 0.000) 3.066 18.571 ( 0.000 -0.627 -0.000) 0.627 18.831 ( -0.000 0.723 0.000) 0.723 35.641 ( 0.000 -2.190 -0.000) 2.190 35.650 ( 0.000 -2.988 -0.000) 2.988 36.153 ( -0.000 0.619 0.000) 0.619 37.024 ( -0.000 0.309 0.000) 0.309 50.325 ( -0.000 2.226 0.000) 2.226 50.558 ( 0.000 -22.119 -0.000) 22.119 ======================= Grid point 585 (120/120) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.740 ( 0.000 0.000 0.000) 0.000 1.740 ( 0.000 0.000 0.000) 0.000 2.021 ( 0.000 0.000 0.000) 0.000 2.298 ( 0.000 0.000 0.000) 0.000 2.298 ( 0.000 0.000 0.000) 0.000 2.939 ( 0.000 0.000 0.000) 0.000 2.939 ( 0.000 0.000 0.000) 0.000 3.297 ( 0.000 0.000 0.000) 0.000 3.439 ( 0.000 0.000 0.000) 0.000 3.439 ( 0.000 0.000 0.000) 0.000 3.906 ( 0.000 0.000 0.000) 0.000 4.005 ( 0.000 0.000 0.000) 0.000 4.618 ( 0.000 0.000 0.000) 0.000 4.618 ( 0.000 0.000 0.000) 0.000 5.000 ( -0.000 -0.000 -0.000) 0.000 6.006 ( 0.000 0.000 0.000) 0.000 18.565 ( 0.000 0.000 0.000) 0.000 18.838 ( 0.000 0.000 0.000) 0.000 35.620 ( 0.000 0.000 0.000) 0.000 35.620 ( 0.000 0.000 0.000) 0.000 36.159 ( 0.000 0.000 0.000) 0.000 37.027 ( 0.000 0.000 0.000) 0.000 50.346 ( 0.000 0.000 0.000) 0.000 50.346 ( 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 3/27216 10.0 443.279 443.279 452.285 0.000 0.000 -0.000 3/27216 20.0 72.729 72.729 71.559 0.000 0.000 -0.000 3/27216 30.0 23.162 23.162 23.025 0.000 0.000 -0.000 3/27216 40.0 11.652 11.652 11.888 0.000 0.000 -0.000 3/27216 50.0 7.520 7.520 7.783 0.000 0.000 -0.000 3/27216 60.0 6.030 6.030 5.841 0.000 0.000 -0.000 3/27216 70.0 7.544 7.544 5.040 0.000 0.000 -0.000 3/27216 80.0 14.810 14.810 5.392 0.000 -0.000 -0.000 3/27216 90.0 27.565 27.565 6.701 0.000 -0.000 -0.000 3/27216 100.0 32.351 32.351 7.165 0.000 -0.000 -0.000 3/27216 110.0 27.138 27.138 6.174 0.000 -0.000 -0.000 3/27216 120.0 20.681 20.681 4.868 0.000 -0.000 -0.000 3/27216 130.0 15.421 15.421 3.835 0.000 -0.000 -0.000 3/27216 140.0 11.404 11.404 3.108 0.000 -0.000 -0.000 3/27216 150.0 8.464 8.464 2.603 0.000 -0.000 -0.000 3/27216 160.0 6.379 6.379 2.245 0.000 -0.000 -0.000 3/27216 170.0 4.917 4.917 1.982 0.000 -0.000 -0.000 3/27216 180.0 3.890 3.890 1.782 0.000 -0.000 -0.000 3/27216 190.0 3.161 3.161 1.627 0.000 -0.000 -0.000 3/27216 200.0 2.635 2.635 1.502 0.000 -0.000 -0.000 3/27216 210.0 2.248 2.248 1.400 0.000 -0.000 -0.000 3/27216 220.0 1.958 1.958 1.314 0.000 0.000 -0.000 3/27216 230.0 1.735 1.735 1.241 0.000 0.000 -0.000 3/27216 240.0 1.561 1.561 1.178 0.000 0.000 -0.000 3/27216 250.0 1.421 1.421 1.123 0.000 0.000 -0.000 3/27216 260.0 1.308 1.308 1.075 0.000 0.000 -0.000 3/27216 270.0 1.214 1.214 1.032 0.000 0.000 -0.000 3/27216 280.0 1.135 1.135 0.994 0.000 0.000 -0.000 3/27216 290.0 1.068 1.068 0.960 0.000 0.000 -0.000 3/27216 300.0 1.011 1.011 0.929 0.000 0.000 -0.000 3/27216 310.0 0.960 0.960 0.901 0.000 0.000 -0.000 3/27216 320.0 0.916 0.916 0.876 0.000 0.000 -0.000 3/27216 330.0 0.877 0.877 0.853 0.000 0.000 -0.000 3/27216 340.0 0.841 0.841 0.832 0.000 0.000 -0.000 3/27216 350.0 0.810 0.810 0.813 0.000 0.000 -0.000 3/27216 360.0 0.781 0.781 0.796 0.000 0.000 -0.000 3/27216 370.0 0.755 0.755 0.781 0.000 0.000 -0.000 3/27216 380.0 0.731 0.731 0.766 0.000 0.000 -0.000 3/27216 390.0 0.709 0.709 0.753 0.000 0.000 -0.000 3/27216 400.0 0.689 0.689 0.741 0.000 0.000 -0.000 3/27216 410.0 0.670 0.670 0.730 0.000 0.000 -0.000 3/27216 420.0 0.653 0.653 0.720 0.000 0.000 -0.000 3/27216 430.0 0.637 0.637 0.710 0.000 0.000 -0.000 3/27216 440.0 0.621 0.621 0.702 0.000 0.000 -0.000 3/27216 450.0 0.607 0.607 0.694 0.000 0.000 -0.000 3/27216 460.0 0.594 0.594 0.686 0.000 0.000 -0.000 3/27216 470.0 0.581 0.581 0.679 0.000 0.000 -0.000 3/27216 480.0 0.569 0.569 0.673 0.000 0.000 -0.000 3/27216 490.0 0.558 0.558 0.667 0.000 0.000 -0.000 3/27216 500.0 0.547 0.547 0.661 0.000 0.000 -0.000 3/27216 510.0 0.537 0.537 0.656 0.000 0.000 -0.000 3/27216 520.0 0.528 0.528 0.651 0.000 0.000 -0.000 3/27216 530.0 0.518 0.518 0.646 0.000 0.000 -0.000 3/27216 540.0 0.510 0.510 0.641 0.000 0.000 -0.000 3/27216 550.0 0.501 0.501 0.637 0.000 0.000 -0.000 3/27216 560.0 0.493 0.493 0.633 0.000 0.000 -0.000 3/27216 570.0 0.485 0.485 0.629 0.000 0.000 -0.000 3/27216 580.0 0.478 0.478 0.625 0.000 0.000 -0.000 3/27216 590.0 0.471 0.471 0.621 0.000 0.000 -0.000 3/27216 600.0 0.464 0.464 0.618 0.000 0.000 -0.000 3/27216 610.0 0.458 0.458 0.614 0.000 0.000 -0.000 3/27216 620.0 0.451 0.451 0.611 0.000 0.000 -0.000 3/27216 630.0 0.445 0.445 0.608 0.000 0.000 -0.000 3/27216 640.0 0.439 0.439 0.605 0.000 0.000 -0.000 3/27216 650.0 0.433 0.433 0.602 0.000 0.000 -0.000 3/27216 660.0 0.428 0.428 0.599 0.000 0.000 -0.000 3/27216 670.0 0.422 0.422 0.596 0.000 0.000 -0.000 3/27216 680.0 0.417 0.417 0.593 0.000 0.000 -0.000 3/27216 690.0 0.412 0.412 0.590 0.000 0.000 -0.000 3/27216 700.0 0.407 0.407 0.587 0.000 0.000 -0.000 3/27216 710.0 0.402 0.402 0.584 0.000 0.000 -0.000 3/27216 720.0 0.398 0.398 0.581 0.000 0.000 -0.000 3/27216 730.0 0.393 0.393 0.579 0.000 0.000 -0.000 3/27216 740.0 0.389 0.389 0.576 0.000 0.000 -0.000 3/27216 750.0 0.385 0.385 0.573 0.000 0.000 -0.000 3/27216 760.0 0.380 0.380 0.570 0.000 0.000 -0.000 3/27216 770.0 0.376 0.376 0.568 0.000 0.000 -0.000 3/27216 780.0 0.372 0.372 0.565 0.000 0.000 -0.000 3/27216 790.0 0.368 0.368 0.563 0.000 0.000 -0.000 3/27216 800.0 0.365 0.365 0.560 0.000 0.000 -0.000 3/27216 810.0 0.361 0.361 0.557 0.000 0.000 -0.000 3/27216 820.0 0.357 0.357 0.555 0.000 0.000 -0.000 3/27216 830.0 0.354 0.354 0.552 0.000 0.000 -0.000 3/27216 840.0 0.350 0.350 0.550 0.000 0.000 -0.000 3/27216 850.0 0.347 0.347 0.547 0.000 0.000 -0.000 3/27216 860.0 0.343 0.343 0.545 0.000 0.000 -0.000 3/27216 870.0 0.340 0.340 0.542 0.000 0.000 -0.000 3/27216 880.0 0.337 0.337 0.540 0.000 0.000 -0.000 3/27216 890.0 0.334 0.334 0.537 0.000 0.000 -0.000 3/27216 900.0 0.331 0.331 0.535 0.000 0.000 -0.000 3/27216 910.0 0.328 0.328 0.532 0.000 0.000 -0.000 3/27216 920.0 0.325 0.325 0.530 0.000 0.000 -0.000 3/27216 930.0 0.322 0.322 0.527 0.000 0.000 -0.000 3/27216 940.0 0.319 0.319 0.525 0.000 0.000 -0.000 3/27216 950.0 0.316 0.316 0.523 0.000 0.000 -0.000 3/27216 960.0 0.313 0.313 0.520 0.000 0.000 -0.000 3/27216 970.0 0.311 0.311 0.518 0.000 0.000 -0.000 3/27216 980.0 0.308 0.308 0.515 0.000 0.000 -0.000 3/27216 990.0 0.305 0.305 0.513 0.000 0.000 -0.000 3/27216 1000.0 0.303 0.303 0.511 0.000 0.000 -0.000 3/27216 Thermal conductivity related properties were written into "kappa-m19126.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:22:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|