----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:05:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 3] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ibam (72) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.483380410000001 6.672383004999999 3.274822265000000 b 3.483380410000001 -6.672383004999999 3.274822265000000 c 3.483380410000001 6.672383004999999 -3.274822265000000 Atomic positions (fractional): *1 K 0.64199517766414 0.66421670534201 0.30621188300615 39.098 2 K 0.35800482233586 0.33578329465799 0.69378811699385 39.098 3 K 0.85800482233586 0.16421670534201 0.02222152767787 39.098 4 K 0.14199517766414 0.83578329465799 0.97777847232213 39.098 *5 Ge 0.25000000000000 0.75000000000000 0.50000000000000 72.640 6 Ge 0.75000000000000 0.25000000000000 0.50000000000000 72.640 *7 As 0.89491094042286 0.66982994334163 0.56474088376449 74.922 8 As 0.10508905957714 0.33017005665837 0.43525911623551 74.922 9 As 0.60508905957714 0.16982994334163 0.77491900291877 74.922 10 As 0.39491094042286 0.83017005665837 0.22508099708123 74.922 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.966760820000002 0.000000000000000 0.000000000000000 b 0.000000000000000 13.344766009999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.549644529999999 Atomic positions (fractional): *1 K 0.16421670534201 0.14199517766414 0.50000000000000 39.098 > 1 2 K 0.33578329465799 0.35800482233586 0.00000000000000 39.098 > 2 3 K 0.66421670534201 0.35800482233586 0.50000000000000 39.098 > 3 4 K 0.83578329465799 0.14199517766414 0.00000000000000 39.098 > 4 5 K 0.66421670534201 0.64199517766414 0.00000000000000 39.098 > 1 6 K 0.83578329465799 0.85800482233586 0.50000000000000 39.098 > 2 7 K 0.16421670534201 0.85800482233586 0.00000000000000 39.098 > 3 8 K 0.33578329465799 0.64199517766414 0.50000000000000 39.098 > 4 *9 Ge 0.50000000000000 0.00000000000000 0.25000000000000 72.640 > 5 10 Ge 0.50000000000000 0.00000000000000 0.75000000000000 72.640 > 6 11 Ge 0.00000000000000 0.50000000000000 0.75000000000000 72.640 > 5 12 Ge 0.00000000000000 0.50000000000000 0.25000000000000 72.640 > 6 *13 As 0.16982994334163 0.39491094042286 0.50000000000000 74.922 > 7 14 As 0.33017005665837 0.10508905957714 0.00000000000000 74.922 > 8 15 As 0.66982994334163 0.10508905957714 0.50000000000000 74.922 > 9 16 As 0.83017005665837 0.39491094042286 0.00000000000000 74.922 > 10 17 As 0.66982994334163 0.89491094042286 0.00000000000000 74.922 > 7 18 As 0.83017005665837 0.60508905957714 0.50000000000000 74.922 > 8 19 As 0.16982994334163 0.60508905957714 0.00000000000000 74.922 > 9 20 As 0.33017005665837 0.89491094042286 0.50000000000000 74.922 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.933521640000004 0.000000000000000 0.000000000000000 b 0.000000000000000 13.344766009999999 0.000000000000000 c 0.000000000000000 0.000000000000000 19.648933589999999 Atomic positions (fractional): *1 K 0.08210835267101 0.14199517766414 0.16666666666667 39.098 > 1 2 K 0.58210835267101 0.14199517766414 0.16666666666667 39.098 > 1 3 K 0.08210835267101 0.14199517766414 0.50000000000000 39.098 > 1 4 K 0.58210835267101 0.14199517766414 0.50000000000000 39.098 > 1 5 K 0.08210835267101 0.14199517766414 0.83333333333333 39.098 > 1 6 K 0.58210835267101 0.14199517766414 0.83333333333333 39.098 > 1 7 K 0.16789164732899 0.35800482233586 0.00000000000000 39.098 > 2 8 K 0.66789164732899 0.35800482233586 0.00000000000000 39.098 > 2 9 K 0.16789164732899 0.35800482233586 0.33333333333333 39.098 > 2 10 K 0.66789164732899 0.35800482233586 0.33333333333333 39.098 > 2 11 K 0.16789164732899 0.35800482233586 0.66666666666667 39.098 > 2 12 K 0.66789164732899 0.35800482233586 0.66666666666667 39.098 > 2 13 K 0.33210835267101 0.35800482233586 0.16666666666667 39.098 > 3 14 K 0.83210835267101 0.35800482233586 0.16666666666667 39.098 > 3 15 K 0.33210835267101 0.35800482233586 0.50000000000000 39.098 > 3 16 K 0.83210835267101 0.35800482233586 0.50000000000000 39.098 > 3 17 K 0.33210835267101 0.35800482233586 0.83333333333333 39.098 > 3 18 K 0.83210835267101 0.35800482233586 0.83333333333333 39.098 > 3 19 K 0.41789164732899 0.14199517766414 0.00000000000000 39.098 > 4 20 K 0.91789164732899 0.14199517766414 0.00000000000000 39.098 > 4 21 K 0.41789164732899 0.14199517766414 0.33333333333333 39.098 > 4 22 K 0.91789164732899 0.14199517766414 0.33333333333333 39.098 > 4 23 K 0.41789164732899 0.14199517766414 0.66666666666667 39.098 > 4 24 K 0.91789164732899 0.14199517766414 0.66666666666667 39.098 > 4 25 K 0.33210835267101 0.64199517766414 0.00000000000000 39.098 > 1 26 K 0.83210835267101 0.64199517766414 0.00000000000000 39.098 > 1 27 K 0.33210835267101 0.64199517766414 0.33333333333333 39.098 > 1 28 K 0.83210835267101 0.64199517766414 0.33333333333333 39.098 > 1 29 K 0.33210835267101 0.64199517766414 0.66666666666667 39.098 > 1 30 K 0.83210835267101 0.64199517766414 0.66666666666667 39.098 > 1 31 K 0.41789164732899 0.85800482233586 0.16666666666667 39.098 > 2 32 K 0.91789164732899 0.85800482233586 0.16666666666667 39.098 > 2 33 K 0.41789164732899 0.85800482233586 0.50000000000000 39.098 > 2 34 K 0.91789164732899 0.85800482233586 0.50000000000000 39.098 > 2 35 K 0.41789164732899 0.85800482233586 0.83333333333333 39.098 > 2 36 K 0.91789164732899 0.85800482233586 0.83333333333333 39.098 > 2 37 K 0.08210835267101 0.85800482233586 0.00000000000000 39.098 > 3 38 K 0.58210835267101 0.85800482233586 0.00000000000000 39.098 > 3 39 K 0.08210835267101 0.85800482233586 0.33333333333333 39.098 > 3 40 K 0.58210835267101 0.85800482233586 0.33333333333333 39.098 > 3 41 K 0.08210835267101 0.85800482233586 0.66666666666667 39.098 > 3 42 K 0.58210835267101 0.85800482233586 0.66666666666667 39.098 > 3 43 K 0.16789164732899 0.64199517766414 0.16666666666667 39.098 > 4 44 K 0.66789164732899 0.64199517766414 0.16666666666667 39.098 > 4 45 K 0.16789164732899 0.64199517766414 0.50000000000000 39.098 > 4 46 K 0.66789164732899 0.64199517766414 0.50000000000000 39.098 > 4 47 K 0.16789164732899 0.64199517766414 0.83333333333333 39.098 > 4 48 K 0.66789164732899 0.64199517766414 0.83333333333333 39.098 > 4 *49 Ge 0.25000000000000 0.00000000000000 0.08333333333333 72.640 > 5 50 Ge 0.75000000000000 0.00000000000000 0.08333333333333 72.640 > 5 51 Ge 0.25000000000000 0.00000000000000 0.41666666666667 72.640 > 5 52 Ge 0.75000000000000 0.00000000000000 0.41666666666667 72.640 > 5 53 Ge 0.25000000000000 0.00000000000000 0.75000000000000 72.640 > 5 54 Ge 0.75000000000000 0.00000000000000 0.75000000000000 72.640 > 5 55 Ge 0.25000000000000 0.00000000000000 0.25000000000000 72.640 > 6 56 Ge 0.75000000000000 0.00000000000000 0.25000000000000 72.640 > 6 57 Ge 0.25000000000000 0.00000000000000 0.58333333333333 72.640 > 6 58 Ge 0.75000000000000 0.00000000000000 0.58333333333333 72.640 > 6 59 Ge 0.25000000000000 0.00000000000000 0.91666666666667 72.640 > 6 60 Ge 0.75000000000000 0.00000000000000 0.91666666666667 72.640 > 6 61 Ge 0.00000000000000 0.50000000000000 0.25000000000000 72.640 > 5 62 Ge 0.50000000000000 0.50000000000000 0.25000000000000 72.640 > 5 63 Ge 0.00000000000000 0.50000000000000 0.58333333333333 72.640 > 5 64 Ge 0.50000000000000 0.50000000000000 0.58333333333333 72.640 > 5 65 Ge 0.00000000000000 0.50000000000000 0.91666666666667 72.640 > 5 66 Ge 0.50000000000000 0.50000000000000 0.91666666666667 72.640 > 5 67 Ge 0.00000000000000 0.50000000000000 0.08333333333333 72.640 > 6 68 Ge 0.50000000000000 0.50000000000000 0.08333333333333 72.640 > 6 69 Ge 0.00000000000000 0.50000000000000 0.41666666666667 72.640 > 6 70 Ge 0.50000000000000 0.50000000000000 0.41666666666667 72.640 > 6 71 Ge 0.00000000000000 0.50000000000000 0.75000000000000 72.640 > 6 72 Ge 0.50000000000000 0.50000000000000 0.75000000000000 72.640 > 6 *73 As 0.08491497167082 0.39491094042286 0.16666666666667 74.922 > 7 74 As 0.58491497167082 0.39491094042286 0.16666666666667 74.922 > 7 75 As 0.08491497167082 0.39491094042286 0.50000000000000 74.922 > 7 76 As 0.58491497167082 0.39491094042286 0.50000000000000 74.922 > 7 77 As 0.08491497167082 0.39491094042286 0.83333333333333 74.922 > 7 78 As 0.58491497167082 0.39491094042286 0.83333333333333 74.922 > 7 79 As 0.16508502832918 0.10508905957714 0.00000000000000 74.922 > 8 80 As 0.66508502832918 0.10508905957714 0.00000000000000 74.922 > 8 81 As 0.16508502832918 0.10508905957714 0.33333333333333 74.922 > 8 82 As 0.66508502832918 0.10508905957714 0.33333333333333 74.922 > 8 83 As 0.16508502832918 0.10508905957714 0.66666666666667 74.922 > 8 84 As 0.66508502832918 0.10508905957714 0.66666666666667 74.922 > 8 85 As 0.33491497167082 0.10508905957714 0.16666666666667 74.922 > 9 86 As 0.83491497167082 0.10508905957714 0.16666666666667 74.922 > 9 87 As 0.33491497167082 0.10508905957714 0.50000000000000 74.922 > 9 88 As 0.83491497167082 0.10508905957714 0.50000000000000 74.922 > 9 89 As 0.33491497167082 0.10508905957714 0.83333333333333 74.922 > 9 90 As 0.83491497167082 0.10508905957714 0.83333333333333 74.922 > 9 91 As 0.41508502832918 0.39491094042286 0.00000000000000 74.922 > 10 92 As 0.91508502832918 0.39491094042286 0.00000000000000 74.922 > 10 93 As 0.41508502832918 0.39491094042286 0.33333333333333 74.922 > 10 94 As 0.91508502832918 0.39491094042286 0.33333333333333 74.922 > 10 95 As 0.41508502832918 0.39491094042286 0.66666666666667 74.922 > 10 96 As 0.91508502832918 0.39491094042286 0.66666666666667 74.922 > 10 97 As 0.33491497167082 0.89491094042286 0.00000000000000 74.922 > 7 98 As 0.83491497167082 0.89491094042286 0.00000000000000 74.922 > 7 99 As 0.33491497167082 0.89491094042286 0.33333333333333 74.922 > 7 100 As 0.83491497167082 0.89491094042286 0.33333333333333 74.922 > 7 101 As 0.33491497167082 0.89491094042286 0.66666666666667 74.922 > 7 102 As 0.83491497167082 0.89491094042286 0.66666666666667 74.922 > 7 103 As 0.41508502832918 0.60508905957714 0.16666666666667 74.922 > 8 104 As 0.91508502832918 0.60508905957714 0.16666666666667 74.922 > 8 105 As 0.41508502832918 0.60508905957714 0.50000000000000 74.922 > 8 106 As 0.91508502832918 0.60508905957714 0.50000000000000 74.922 > 8 107 As 0.41508502832918 0.60508905957714 0.83333333333333 74.922 > 8 108 As 0.91508502832918 0.60508905957714 0.83333333333333 74.922 > 8 109 As 0.08491497167082 0.60508905957714 0.00000000000000 74.922 > 9 110 As 0.58491497167082 0.60508905957714 0.00000000000000 74.922 > 9 111 As 0.08491497167082 0.60508905957714 0.33333333333333 74.922 > 9 112 As 0.58491497167082 0.60508905957714 0.33333333333333 74.922 > 9 113 As 0.08491497167082 0.60508905957714 0.66666666666667 74.922 > 9 114 As 0.58491497167082 0.60508905957714 0.66666666666667 74.922 > 9 115 As 0.16508502832918 0.89491094042286 0.16666666666667 74.922 > 10 116 As 0.66508502832918 0.89491094042286 0.16666666666667 74.922 > 10 117 As 0.16508502832918 0.89491094042286 0.50000000000000 74.922 > 10 118 As 0.66508502832918 0.89491094042286 0.50000000000000 74.922 > 10 119 As 0.16508502832918 0.89491094042286 0.83333333333333 74.922 > 10 120 As 0.66508502832918 0.89491094042286 0.83333333333333 74.922 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.9540623 0.0000000 0.0000000 0.0000000 6.3444276 0.0000000 0.0000000 0.0000000 10.3423736 -------------------------- Born effective charges -------------------------- 1 K 1.2353003 -0.3231090 0.0000000 -0.1854309 1.1442280 0.0000000 0.0000000 0.0000000 1.2558730 2 K 1.2353003 -0.3231090 0.0000000 -0.1854309 1.1442280 0.0000000 0.0000000 0.0000000 1.2558730 3 K 1.2353003 0.3231090 0.0000000 0.1854309 1.1442280 0.0000000 0.0000000 0.0000000 1.2558730 4 K 1.2353003 0.3231090 0.0000000 0.1854309 1.1442280 0.0000000 0.0000000 0.0000000 1.2558730 5 Ge 0.4361599 0.0000000 0.0000000 0.0000000 0.8136180 0.0000000 0.0000000 0.0000000 4.1008265 6 Ge 0.4361599 0.0000000 0.0000000 0.0000000 0.8136180 0.0000000 0.0000000 0.0000000 4.1008265 7 As -1.4533803 0.3797448 0.0000000 0.5220658 -1.5510370 0.0000000 0.0000000 0.0000000 -3.3062863 8 As -1.4533803 0.3797448 0.0000000 0.5220658 -1.5510370 0.0000000 0.0000000 0.0000000 -3.3062863 9 As -1.4533803 -0.3797448 0.0000000 -0.5220658 -1.5510370 0.0000000 0.0000000 0.0000000 -3.3062863 10 As -1.4533803 -0.3797448 0.0000000 -0.5220658 -1.5510370 0.0000000 0.0000000 0.0000000 -3.3062863 ---------------------------------------------------------------------------- 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: 360/360 Permutation basis: 6582/6582 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 784 Number of blocks in projector: 784 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 182 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 116 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 114 Use standard eigh solver. Tree of FC basis block matrices: - (784, 771), data: False |-- (114, 114), data: True |-- (116, 116), data: True |-- (124, 121), data: True |-- (124, 121), data: True |-- (124, 121), data: True |-- (182, 178), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.007 Solver_block: 100 / 160 - Time: 0.756 Solver_block: 160 / 160 - Time: 0.492 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.265 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 360/360 Permutation basis: 6582/6582 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 784 Number of blocks in projector: 784 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 182 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 116 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 114 Use standard eigh solver. Tree of FC basis block matrices: - (784, 771), data: False |-- (114, 114), data: True |-- (116, 116), data: True |-- (124, 121), data: True |-- (124, 121), data: True |-- (124, 121), data: True |-- (182, 178), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:05:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:05:13]------------------------- 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 1 3] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ibam (72) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.483380410000001 6.672383004999999 3.274822265000000 b 3.483380410000001 -6.672383004999999 3.274822265000000 c 3.483380410000001 6.672383004999999 -3.274822265000000 Atomic positions (fractional): 1 K 0.64199517766414 0.66421670534201 0.30621188300615 39.098 2 K 0.35800482233586 0.33578329465799 0.69378811699385 39.098 3 K 0.85800482233586 0.16421670534201 0.02222152767787 39.098 4 K 0.14199517766414 0.83578329465799 0.97777847232213 39.098 5 Ge 0.25000000000000 0.75000000000000 0.50000000000000 72.640 6 Ge 0.75000000000000 0.25000000000000 0.50000000000000 72.640 7 As 0.89491094042286 0.66982994334163 0.56474088376449 74.922 8 As 0.10508905957714 0.33017005665837 0.43525911623551 74.922 9 As 0.60508905957714 0.16982994334163 0.77491900291877 74.922 10 As 0.39491094042286 0.83017005665837 0.22508099708123 74.922 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.933521640000004 0.000000000000000 0.000000000000000 b 0.000000000000000 13.344766009999999 0.000000000000000 c 0.000000000000000 0.000000000000000 19.648933589999999 Atomic positions (fractional): 1 K 0.08210835267101 0.14199517766414 0.16666666666667 39.098 > 1 2 K 0.58210835267101 0.14199517766414 0.16666666666667 39.098 > 1 3 K 0.08210835267101 0.14199517766414 0.50000000000000 39.098 > 1 4 K 0.58210835267101 0.14199517766414 0.50000000000000 39.098 > 1 5 K 0.08210835267101 0.14199517766414 0.83333333333333 39.098 > 1 6 K 0.58210835267101 0.14199517766414 0.83333333333333 39.098 > 1 7 K 0.16789164732899 0.35800482233586 0.00000000000000 39.098 > 7 8 K 0.66789164732899 0.35800482233586 0.00000000000000 39.098 > 7 9 K 0.16789164732899 0.35800482233586 0.33333333333333 39.098 > 7 10 K 0.66789164732899 0.35800482233586 0.33333333333333 39.098 > 7 11 K 0.16789164732899 0.35800482233586 0.66666666666667 39.098 > 7 12 K 0.66789164732899 0.35800482233586 0.66666666666667 39.098 > 7 13 K 0.33210835267101 0.35800482233586 0.16666666666667 39.098 > 13 14 K 0.83210835267101 0.35800482233586 0.16666666666667 39.098 > 13 15 K 0.33210835267101 0.35800482233586 0.50000000000000 39.098 > 13 16 K 0.83210835267101 0.35800482233586 0.50000000000000 39.098 > 13 17 K 0.33210835267101 0.35800482233586 0.83333333333333 39.098 > 13 18 K 0.83210835267101 0.35800482233586 0.83333333333333 39.098 > 13 19 K 0.41789164732899 0.14199517766414 0.00000000000000 39.098 > 19 20 K 0.91789164732899 0.14199517766414 0.00000000000000 39.098 > 19 21 K 0.41789164732899 0.14199517766414 0.33333333333333 39.098 > 19 22 K 0.91789164732899 0.14199517766414 0.33333333333333 39.098 > 19 23 K 0.41789164732899 0.14199517766414 0.66666666666667 39.098 > 19 24 K 0.91789164732899 0.14199517766414 0.66666666666667 39.098 > 19 25 K 0.33210835267101 0.64199517766414 0.00000000000000 39.098 > 1 26 K 0.83210835267101 0.64199517766414 0.00000000000000 39.098 > 1 27 K 0.33210835267101 0.64199517766414 0.33333333333333 39.098 > 1 28 K 0.83210835267101 0.64199517766414 0.33333333333333 39.098 > 1 29 K 0.33210835267101 0.64199517766414 0.66666666666667 39.098 > 1 30 K 0.83210835267101 0.64199517766414 0.66666666666667 39.098 > 1 31 K 0.41789164732899 0.85800482233586 0.16666666666667 39.098 > 7 32 K 0.91789164732899 0.85800482233586 0.16666666666667 39.098 > 7 33 K 0.41789164732899 0.85800482233586 0.50000000000000 39.098 > 7 34 K 0.91789164732899 0.85800482233586 0.50000000000000 39.098 > 7 35 K 0.41789164732899 0.85800482233586 0.83333333333333 39.098 > 7 36 K 0.91789164732899 0.85800482233586 0.83333333333333 39.098 > 7 37 K 0.08210835267101 0.85800482233586 0.00000000000000 39.098 > 13 38 K 0.58210835267101 0.85800482233586 0.00000000000000 39.098 > 13 39 K 0.08210835267101 0.85800482233586 0.33333333333333 39.098 > 13 40 K 0.58210835267101 0.85800482233586 0.33333333333333 39.098 > 13 41 K 0.08210835267101 0.85800482233586 0.66666666666667 39.098 > 13 42 K 0.58210835267101 0.85800482233586 0.66666666666667 39.098 > 13 43 K 0.16789164732899 0.64199517766414 0.16666666666667 39.098 > 19 44 K 0.66789164732899 0.64199517766414 0.16666666666667 39.098 > 19 45 K 0.16789164732899 0.64199517766414 0.50000000000000 39.098 > 19 46 K 0.66789164732899 0.64199517766414 0.50000000000000 39.098 > 19 47 K 0.16789164732899 0.64199517766414 0.83333333333333 39.098 > 19 48 K 0.66789164732899 0.64199517766414 0.83333333333333 39.098 > 19 49 Ge 0.25000000000000 0.00000000000000 0.08333333333333 72.640 > 49 50 Ge 0.75000000000000 0.00000000000000 0.08333333333333 72.640 > 49 51 Ge 0.25000000000000 0.00000000000000 0.41666666666667 72.640 > 49 52 Ge 0.75000000000000 0.00000000000000 0.41666666666667 72.640 > 49 53 Ge 0.25000000000000 0.00000000000000 0.75000000000000 72.640 > 49 54 Ge 0.75000000000000 0.00000000000000 0.75000000000000 72.640 > 49 55 Ge 0.25000000000000 0.00000000000000 0.25000000000000 72.640 > 55 56 Ge 0.75000000000000 0.00000000000000 0.25000000000000 72.640 > 55 57 Ge 0.25000000000000 0.00000000000000 0.58333333333333 72.640 > 55 58 Ge 0.75000000000000 0.00000000000000 0.58333333333333 72.640 > 55 59 Ge 0.25000000000000 0.00000000000000 0.91666666666667 72.640 > 55 60 Ge 0.75000000000000 0.00000000000000 0.91666666666667 72.640 > 55 61 Ge 0.00000000000000 0.50000000000000 0.25000000000000 72.640 > 49 62 Ge 0.50000000000000 0.50000000000000 0.25000000000000 72.640 > 49 63 Ge 0.00000000000000 0.50000000000000 0.58333333333333 72.640 > 49 64 Ge 0.50000000000000 0.50000000000000 0.58333333333333 72.640 > 49 65 Ge 0.00000000000000 0.50000000000000 0.91666666666667 72.640 > 49 66 Ge 0.50000000000000 0.50000000000000 0.91666666666667 72.640 > 49 67 Ge 0.00000000000000 0.50000000000000 0.08333333333333 72.640 > 55 68 Ge 0.50000000000000 0.50000000000000 0.08333333333333 72.640 > 55 69 Ge 0.00000000000000 0.50000000000000 0.41666666666667 72.640 > 55 70 Ge 0.50000000000000 0.50000000000000 0.41666666666667 72.640 > 55 71 Ge 0.00000000000000 0.50000000000000 0.75000000000000 72.640 > 55 72 Ge 0.50000000000000 0.50000000000000 0.75000000000000 72.640 > 55 73 As 0.08491497167082 0.39491094042286 0.16666666666667 74.922 > 73 74 As 0.58491497167082 0.39491094042286 0.16666666666667 74.922 > 73 75 As 0.08491497167082 0.39491094042286 0.50000000000000 74.922 > 73 76 As 0.58491497167082 0.39491094042286 0.50000000000000 74.922 > 73 77 As 0.08491497167082 0.39491094042286 0.83333333333333 74.922 > 73 78 As 0.58491497167082 0.39491094042286 0.83333333333333 74.922 > 73 79 As 0.16508502832918 0.10508905957714 0.00000000000000 74.922 > 79 80 As 0.66508502832918 0.10508905957714 0.00000000000000 74.922 > 79 81 As 0.16508502832918 0.10508905957714 0.33333333333333 74.922 > 79 82 As 0.66508502832918 0.10508905957714 0.33333333333333 74.922 > 79 83 As 0.16508502832918 0.10508905957714 0.66666666666667 74.922 > 79 84 As 0.66508502832918 0.10508905957714 0.66666666666667 74.922 > 79 85 As 0.33491497167082 0.10508905957714 0.16666666666667 74.922 > 85 86 As 0.83491497167082 0.10508905957714 0.16666666666667 74.922 > 85 87 As 0.33491497167082 0.10508905957714 0.50000000000000 74.922 > 85 88 As 0.83491497167082 0.10508905957714 0.50000000000000 74.922 > 85 89 As 0.33491497167082 0.10508905957714 0.83333333333333 74.922 > 85 90 As 0.83491497167082 0.10508905957714 0.83333333333333 74.922 > 85 91 As 0.41508502832918 0.39491094042286 0.00000000000000 74.922 > 91 92 As 0.91508502832918 0.39491094042286 0.00000000000000 74.922 > 91 93 As 0.41508502832918 0.39491094042286 0.33333333333333 74.922 > 91 94 As 0.91508502832918 0.39491094042286 0.33333333333333 74.922 > 91 95 As 0.41508502832918 0.39491094042286 0.66666666666667 74.922 > 91 96 As 0.91508502832918 0.39491094042286 0.66666666666667 74.922 > 91 97 As 0.33491497167082 0.89491094042286 0.00000000000000 74.922 > 73 98 As 0.83491497167082 0.89491094042286 0.00000000000000 74.922 > 73 99 As 0.33491497167082 0.89491094042286 0.33333333333333 74.922 > 73 100 As 0.83491497167082 0.89491094042286 0.33333333333333 74.922 > 73 101 As 0.33491497167082 0.89491094042286 0.66666666666667 74.922 > 73 102 As 0.83491497167082 0.89491094042286 0.66666666666667 74.922 > 73 103 As 0.41508502832918 0.60508905957714 0.16666666666667 74.922 > 79 104 As 0.91508502832918 0.60508905957714 0.16666666666667 74.922 > 79 105 As 0.41508502832918 0.60508905957714 0.50000000000000 74.922 > 79 106 As 0.91508502832918 0.60508905957714 0.50000000000000 74.922 > 79 107 As 0.41508502832918 0.60508905957714 0.83333333333333 74.922 > 79 108 As 0.91508502832918 0.60508905957714 0.83333333333333 74.922 > 79 109 As 0.08491497167082 0.60508905957714 0.00000000000000 74.922 > 85 110 As 0.58491497167082 0.60508905957714 0.00000000000000 74.922 > 85 111 As 0.08491497167082 0.60508905957714 0.33333333333333 74.922 > 85 112 As 0.58491497167082 0.60508905957714 0.33333333333333 74.922 > 85 113 As 0.08491497167082 0.60508905957714 0.66666666666667 74.922 > 85 114 As 0.58491497167082 0.60508905957714 0.66666666666667 74.922 > 85 115 As 0.16508502832918 0.89491094042286 0.16666666666667 74.922 > 91 116 As 0.66508502832918 0.89491094042286 0.16666666666667 74.922 > 91 117 As 0.16508502832918 0.89491094042286 0.50000000000000 74.922 > 91 118 As 0.66508502832918 0.89491094042286 0.50000000000000 74.922 > 91 119 As 0.16508502832918 0.89491094042286 0.83333333333333 74.922 > 91 120 As 0.66508502832918 0.89491094042286 0.83333333333333 74.922 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.9540623 0.0000000 0.0000000 0.0000000 6.3444276 0.0000000 0.0000000 0.0000000 10.3423736 -------------------------- Born effective charges -------------------------- 1 K 1.2353003 -0.3231090 0.0000000 -0.1854309 1.1442280 0.0000000 0.0000000 0.0000000 1.2558730 2 K 1.2353003 -0.3231090 0.0000000 -0.1854309 1.1442280 0.0000000 0.0000000 0.0000000 1.2558730 3 K 1.2353003 0.3231090 0.0000000 0.1854309 1.1442280 0.0000000 0.0000000 0.0000000 1.2558730 4 K 1.2353003 0.3231090 0.0000000 0.1854309 1.1442280 0.0000000 0.0000000 0.0000000 1.2558730 5 Ge 0.4361599 0.0000000 0.0000000 0.0000000 0.8136180 0.0000000 0.0000000 0.0000000 4.1008265 6 Ge 0.4361599 0.0000000 0.0000000 0.0000000 0.8136180 0.0000000 0.0000000 0.0000000 4.1008265 7 As -1.4533803 0.3797448 0.0000000 0.5220658 -1.5510370 0.0000000 0.0000000 0.0000000 -3.3062863 8 As -1.4533803 0.3797448 0.0000000 0.5220658 -1.5510370 0.0000000 0.0000000 0.0000000 -3.3062863 9 As -1.4533803 -0.3797448 0.0000000 -0.5220658 -1.5510370 0.0000000 0.0000000 0.0000000 -3.3062863 10 As -1.4533803 -0.3797448 0.0000000 -0.5220658 -1.5510370 0.0000000 0.0000000 0.0000000 -3.3062863 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yx) -0.00000000 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:05:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:05:24]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 3] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ibam (72) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.483380410000001 6.672383004999999 3.274822265000000 b 3.483380410000001 -6.672383004999999 3.274822265000000 c 3.483380410000001 6.672383004999999 -3.274822265000000 Atomic positions (fractional): 1 K 0.64199517766414 0.66421670534201 0.30621188300615 39.098 2 K 0.35800482233586 0.33578329465799 0.69378811699385 39.098 3 K 0.85800482233586 0.16421670534201 0.02222152767787 39.098 4 K 0.14199517766414 0.83578329465799 0.97777847232213 39.098 5 Ge 0.25000000000000 0.75000000000000 0.50000000000000 72.640 6 Ge 0.75000000000000 0.25000000000000 0.50000000000000 72.640 7 As 0.89491094042286 0.66982994334163 0.56474088376449 74.922 8 As 0.10508905957714 0.33017005665837 0.43525911623551 74.922 9 As 0.60508905957714 0.16982994334163 0.77491900291877 74.922 10 As 0.39491094042286 0.83017005665837 0.22508099708123 74.922 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.933521640000004 0.000000000000000 0.000000000000000 b 0.000000000000000 13.344766009999999 0.000000000000000 c 0.000000000000000 0.000000000000000 19.648933589999999 Atomic positions (fractional): 1 K 0.08210835267101 0.14199517766414 0.16666666666667 39.098 > 1 2 K 0.58210835267101 0.14199517766414 0.16666666666667 39.098 > 1 3 K 0.08210835267101 0.14199517766414 0.50000000000000 39.098 > 1 4 K 0.58210835267101 0.14199517766414 0.50000000000000 39.098 > 1 5 K 0.08210835267101 0.14199517766414 0.83333333333333 39.098 > 1 6 K 0.58210835267101 0.14199517766414 0.83333333333333 39.098 > 1 7 K 0.16789164732899 0.35800482233586 0.00000000000000 39.098 > 7 8 K 0.66789164732899 0.35800482233586 0.00000000000000 39.098 > 7 9 K 0.16789164732899 0.35800482233586 0.33333333333333 39.098 > 7 10 K 0.66789164732899 0.35800482233586 0.33333333333333 39.098 > 7 11 K 0.16789164732899 0.35800482233586 0.66666666666667 39.098 > 7 12 K 0.66789164732899 0.35800482233586 0.66666666666667 39.098 > 7 13 K 0.33210835267101 0.35800482233586 0.16666666666667 39.098 > 13 14 K 0.83210835267101 0.35800482233586 0.16666666666667 39.098 > 13 15 K 0.33210835267101 0.35800482233586 0.50000000000000 39.098 > 13 16 K 0.83210835267101 0.35800482233586 0.50000000000000 39.098 > 13 17 K 0.33210835267101 0.35800482233586 0.83333333333333 39.098 > 13 18 K 0.83210835267101 0.35800482233586 0.83333333333333 39.098 > 13 19 K 0.41789164732899 0.14199517766414 0.00000000000000 39.098 > 19 20 K 0.91789164732899 0.14199517766414 0.00000000000000 39.098 > 19 21 K 0.41789164732899 0.14199517766414 0.33333333333333 39.098 > 19 22 K 0.91789164732899 0.14199517766414 0.33333333333333 39.098 > 19 23 K 0.41789164732899 0.14199517766414 0.66666666666667 39.098 > 19 24 K 0.91789164732899 0.14199517766414 0.66666666666667 39.098 > 19 25 K 0.33210835267101 0.64199517766414 0.00000000000000 39.098 > 1 26 K 0.83210835267101 0.64199517766414 0.00000000000000 39.098 > 1 27 K 0.33210835267101 0.64199517766414 0.33333333333333 39.098 > 1 28 K 0.83210835267101 0.64199517766414 0.33333333333333 39.098 > 1 29 K 0.33210835267101 0.64199517766414 0.66666666666667 39.098 > 1 30 K 0.83210835267101 0.64199517766414 0.66666666666667 39.098 > 1 31 K 0.41789164732899 0.85800482233586 0.16666666666667 39.098 > 7 32 K 0.91789164732899 0.85800482233586 0.16666666666667 39.098 > 7 33 K 0.41789164732899 0.85800482233586 0.50000000000000 39.098 > 7 34 K 0.91789164732899 0.85800482233586 0.50000000000000 39.098 > 7 35 K 0.41789164732899 0.85800482233586 0.83333333333333 39.098 > 7 36 K 0.91789164732899 0.85800482233586 0.83333333333333 39.098 > 7 37 K 0.08210835267101 0.85800482233586 0.00000000000000 39.098 > 13 38 K 0.58210835267101 0.85800482233586 0.00000000000000 39.098 > 13 39 K 0.08210835267101 0.85800482233586 0.33333333333333 39.098 > 13 40 K 0.58210835267101 0.85800482233586 0.33333333333333 39.098 > 13 41 K 0.08210835267101 0.85800482233586 0.66666666666667 39.098 > 13 42 K 0.58210835267101 0.85800482233586 0.66666666666667 39.098 > 13 43 K 0.16789164732899 0.64199517766414 0.16666666666667 39.098 > 19 44 K 0.66789164732899 0.64199517766414 0.16666666666667 39.098 > 19 45 K 0.16789164732899 0.64199517766414 0.50000000000000 39.098 > 19 46 K 0.66789164732899 0.64199517766414 0.50000000000000 39.098 > 19 47 K 0.16789164732899 0.64199517766414 0.83333333333333 39.098 > 19 48 K 0.66789164732899 0.64199517766414 0.83333333333333 39.098 > 19 49 Ge 0.25000000000000 0.00000000000000 0.08333333333333 72.640 > 49 50 Ge 0.75000000000000 0.00000000000000 0.08333333333333 72.640 > 49 51 Ge 0.25000000000000 0.00000000000000 0.41666666666667 72.640 > 49 52 Ge 0.75000000000000 0.00000000000000 0.41666666666667 72.640 > 49 53 Ge 0.25000000000000 0.00000000000000 0.75000000000000 72.640 > 49 54 Ge 0.75000000000000 0.00000000000000 0.75000000000000 72.640 > 49 55 Ge 0.25000000000000 0.00000000000000 0.25000000000000 72.640 > 55 56 Ge 0.75000000000000 0.00000000000000 0.25000000000000 72.640 > 55 57 Ge 0.25000000000000 0.00000000000000 0.58333333333333 72.640 > 55 58 Ge 0.75000000000000 0.00000000000000 0.58333333333333 72.640 > 55 59 Ge 0.25000000000000 0.00000000000000 0.91666666666667 72.640 > 55 60 Ge 0.75000000000000 0.00000000000000 0.91666666666667 72.640 > 55 61 Ge 0.00000000000000 0.50000000000000 0.25000000000000 72.640 > 49 62 Ge 0.50000000000000 0.50000000000000 0.25000000000000 72.640 > 49 63 Ge 0.00000000000000 0.50000000000000 0.58333333333333 72.640 > 49 64 Ge 0.50000000000000 0.50000000000000 0.58333333333333 72.640 > 49 65 Ge 0.00000000000000 0.50000000000000 0.91666666666667 72.640 > 49 66 Ge 0.50000000000000 0.50000000000000 0.91666666666667 72.640 > 49 67 Ge 0.00000000000000 0.50000000000000 0.08333333333333 72.640 > 55 68 Ge 0.50000000000000 0.50000000000000 0.08333333333333 72.640 > 55 69 Ge 0.00000000000000 0.50000000000000 0.41666666666667 72.640 > 55 70 Ge 0.50000000000000 0.50000000000000 0.41666666666667 72.640 > 55 71 Ge 0.00000000000000 0.50000000000000 0.75000000000000 72.640 > 55 72 Ge 0.50000000000000 0.50000000000000 0.75000000000000 72.640 > 55 73 As 0.08491497167082 0.39491094042286 0.16666666666667 74.922 > 73 74 As 0.58491497167082 0.39491094042286 0.16666666666667 74.922 > 73 75 As 0.08491497167082 0.39491094042286 0.50000000000000 74.922 > 73 76 As 0.58491497167082 0.39491094042286 0.50000000000000 74.922 > 73 77 As 0.08491497167082 0.39491094042286 0.83333333333333 74.922 > 73 78 As 0.58491497167082 0.39491094042286 0.83333333333333 74.922 > 73 79 As 0.16508502832918 0.10508905957714 0.00000000000000 74.922 > 79 80 As 0.66508502832918 0.10508905957714 0.00000000000000 74.922 > 79 81 As 0.16508502832918 0.10508905957714 0.33333333333333 74.922 > 79 82 As 0.66508502832918 0.10508905957714 0.33333333333333 74.922 > 79 83 As 0.16508502832918 0.10508905957714 0.66666666666667 74.922 > 79 84 As 0.66508502832918 0.10508905957714 0.66666666666667 74.922 > 79 85 As 0.33491497167082 0.10508905957714 0.16666666666667 74.922 > 85 86 As 0.83491497167082 0.10508905957714 0.16666666666667 74.922 > 85 87 As 0.33491497167082 0.10508905957714 0.50000000000000 74.922 > 85 88 As 0.83491497167082 0.10508905957714 0.50000000000000 74.922 > 85 89 As 0.33491497167082 0.10508905957714 0.83333333333333 74.922 > 85 90 As 0.83491497167082 0.10508905957714 0.83333333333333 74.922 > 85 91 As 0.41508502832918 0.39491094042286 0.00000000000000 74.922 > 91 92 As 0.91508502832918 0.39491094042286 0.00000000000000 74.922 > 91 93 As 0.41508502832918 0.39491094042286 0.33333333333333 74.922 > 91 94 As 0.91508502832918 0.39491094042286 0.33333333333333 74.922 > 91 95 As 0.41508502832918 0.39491094042286 0.66666666666667 74.922 > 91 96 As 0.91508502832918 0.39491094042286 0.66666666666667 74.922 > 91 97 As 0.33491497167082 0.89491094042286 0.00000000000000 74.922 > 73 98 As 0.83491497167082 0.89491094042286 0.00000000000000 74.922 > 73 99 As 0.33491497167082 0.89491094042286 0.33333333333333 74.922 > 73 100 As 0.83491497167082 0.89491094042286 0.33333333333333 74.922 > 73 101 As 0.33491497167082 0.89491094042286 0.66666666666667 74.922 > 73 102 As 0.83491497167082 0.89491094042286 0.66666666666667 74.922 > 73 103 As 0.41508502832918 0.60508905957714 0.16666666666667 74.922 > 79 104 As 0.91508502832918 0.60508905957714 0.16666666666667 74.922 > 79 105 As 0.41508502832918 0.60508905957714 0.50000000000000 74.922 > 79 106 As 0.91508502832918 0.60508905957714 0.50000000000000 74.922 > 79 107 As 0.41508502832918 0.60508905957714 0.83333333333333 74.922 > 79 108 As 0.91508502832918 0.60508905957714 0.83333333333333 74.922 > 79 109 As 0.08491497167082 0.60508905957714 0.00000000000000 74.922 > 85 110 As 0.58491497167082 0.60508905957714 0.00000000000000 74.922 > 85 111 As 0.08491497167082 0.60508905957714 0.33333333333333 74.922 > 85 112 As 0.58491497167082 0.60508905957714 0.33333333333333 74.922 > 85 113 As 0.08491497167082 0.60508905957714 0.66666666666667 74.922 > 85 114 As 0.58491497167082 0.60508905957714 0.66666666666667 74.922 > 85 115 As 0.16508502832918 0.89491094042286 0.16666666666667 74.922 > 91 116 As 0.66508502832918 0.89491094042286 0.16666666666667 74.922 > 91 117 As 0.16508502832918 0.89491094042286 0.50000000000000 74.922 > 91 118 As 0.66508502832918 0.89491094042286 0.50000000000000 74.922 > 91 119 As 0.16508502832918 0.89491094042286 0.83333333333333 74.922 > 91 120 As 0.66508502832918 0.89491094042286 0.83333333333333 74.922 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.9540623 0.0000000 0.0000000 0.0000000 6.3444276 0.0000000 0.0000000 0.0000000 10.3423736 -------------------------- Born effective charges -------------------------- 1 K 1.2353003 -0.3231090 0.0000000 -0.1854309 1.1442280 0.0000000 0.0000000 0.0000000 1.2558730 2 K 1.2353003 -0.3231090 0.0000000 -0.1854309 1.1442280 0.0000000 0.0000000 0.0000000 1.2558730 3 K 1.2353003 0.3231090 0.0000000 0.1854309 1.1442280 0.0000000 0.0000000 0.0000000 1.2558730 4 K 1.2353003 0.3231090 0.0000000 0.1854309 1.1442280 0.0000000 0.0000000 0.0000000 1.2558730 5 Ge 0.4361599 0.0000000 0.0000000 0.0000000 0.8136180 0.0000000 0.0000000 0.0000000 4.1008265 6 Ge 0.4361599 0.0000000 0.0000000 0.0000000 0.8136180 0.0000000 0.0000000 0.0000000 4.1008265 7 As -1.4533803 0.3797448 0.0000000 0.5220658 -1.5510370 0.0000000 0.0000000 0.0000000 -3.3062863 8 As -1.4533803 0.3797448 0.0000000 0.5220658 -1.5510370 0.0000000 0.0000000 0.0000000 -3.3062863 9 As -1.4533803 -0.3797448 0.0000000 -0.5220658 -1.5510370 0.0000000 0.0000000 0.0000000 -3.3062863 10 As -1.4533803 -0.3797448 0.0000000 -0.5220658 -1.5510370 0.0000000 0.0000000 0.0000000 -3.3062863 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 4 112 ] Grid generation matrix: [ 0 7 7 ] [ 4 0 4 ] [ 8 8 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: 0.62, Number of G-points: 293, Lambda: 0.18 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/92) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.802 ( 0.000 0.000 0.000) 0.000 1.955 ( 0.000 0.000 0.000) 0.000 2.029 ( 0.000 0.000 0.000) 0.000 2.050 ( 0.000 0.000 0.000) 0.000 2.228 ( 0.000 0.000 0.000) 0.000 2.340 ( 0.000 0.000 0.000) 0.000 2.677 ( 0.000 0.000 0.000) 0.000 2.698 ( 0.000 0.000 0.000) 0.000 2.732 ( 0.000 0.000 0.000) 0.000 2.784 ( 0.000 0.000 0.000) 0.000 2.893 ( 0.000 0.000 0.000) 0.000 3.022 ( 0.000 0.000 0.000) 0.000 3.075 ( 0.000 0.000 0.000) 0.000 3.323 ( 0.000 0.000 0.000) 0.000 3.515 ( 0.000 0.000 0.000) 0.000 3.784 ( 0.000 0.000 0.000) 0.000 3.858 ( 0.000 0.000 0.000) 0.000 4.122 ( 0.000 0.000 0.000) 0.000 4.877 ( 0.000 0.000 0.000) 0.000 5.037 ( 0.000 0.000 0.000) 0.000 6.062 ( 0.000 0.000 0.000) 0.000 6.289 ( 0.000 0.000 0.000) 0.000 6.427 ( 0.000 0.000 0.000) 0.000 6.539 ( 0.000 0.000 0.000) 0.000 7.386 ( 0.000 0.000 0.000) 0.000 7.873 ( 0.000 0.000 0.000) 0.000 8.065 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/92) ======================= q-point: ( 0.00 0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.671 ( 0.000 -25.824 5.104) 26.323 0.691 ( 0.000 -5.410 12.982) 14.064 1.622 ( 0.000 0.317 36.598) 36.600 1.797 ( -0.000 9.781 5.693) 11.317 1.871 ( -0.000 2.050 -2.971) 3.610 1.941 ( -0.000 -0.426 -2.215) 2.256 2.137 ( 0.000 -2.976 -3.029) 4.246 2.284 ( -0.000 -1.145 -10.394) 10.457 2.396 ( -0.000 4.788 -7.133) 8.591 2.497 ( -0.000 4.780 6.357) 7.953 2.647 ( 0.000 -8.947 1.793) 9.125 2.805 ( -0.000 4.870 -2.342) 5.404 2.956 ( -0.000 0.326 0.263) 0.418 2.980 ( -0.000 3.033 5.140) 5.968 2.993 ( 0.000 0.266 3.085) 3.096 3.204 ( 0.000 -2.642 3.777) 4.609 3.321 ( 0.000 -1.262 -0.457) 1.343 3.601 ( 0.000 -3.504 0.955) 3.631 3.756 ( 0.000 -0.970 -1.369) 1.678 3.839 ( -0.000 1.967 -0.606) 2.058 4.041 ( -0.000 0.419 -4.957) 4.974 4.323 ( -0.000 0.964 -19.390) 19.414 5.408 ( 0.000 -0.217 10.316) 10.319 5.968 ( -0.000 0.591 -3.906) 3.950 6.348 ( 0.000 -0.156 3.043) 3.047 6.451 ( -0.000 0.765 1.800) 1.956 7.475 ( 0.000 0.131 3.660) 3.662 7.579 ( -0.000 11.846 10.953) 16.134 7.850 ( 0.000 -3.284 -4.818) 5.831 7.966 ( 0.000 -2.206 -5.283) 5.725 ======================= Grid point 2 (3/92) ======================= q-point: ( 0.00 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.099 ( 0.000 -5.480 -4.552) 7.124 1.099 ( -0.000 5.480 4.552) 7.124 1.788 ( -0.000 3.818 -2.949) 4.824 1.788 ( 0.000 -3.818 2.949) 4.824 1.929 ( 0.000 -1.996 -0.549) 2.070 1.929 ( -0.000 1.996 0.549) 2.070 2.073 ( -0.000 3.680 -4.584) 5.878 2.073 ( 0.000 -3.680 4.584) 5.878 2.528 ( -0.000 1.493 -6.627) 6.793 2.528 ( 0.000 -1.493 6.627) 6.793 2.887 ( 0.000 -8.205 -1.280) 8.305 2.887 ( -0.000 8.205 1.280) 8.305 3.034 ( -0.000 0.244 -1.605) 1.623 3.034 ( 0.000 -0.244 1.605) 1.623 3.222 ( -0.000 0.098 -24.723) 24.723 3.222 ( 0.000 -0.098 24.723) 24.723 3.332 ( 0.000 -1.290 -0.843) 1.541 3.332 ( -0.000 1.290 0.843) 1.541 3.761 ( 0.000 -2.575 0.494) 2.622 3.761 ( -0.000 2.575 -0.494) 2.622 3.862 ( 0.000 -2.532 1.280) 2.838 3.862 ( -0.000 2.532 -1.280) 2.838 5.756 ( -0.000 0.615 -6.994) 7.021 5.756 ( 0.000 -0.615 6.994) 7.021 6.469 ( -0.000 0.943 -1.284) 1.593 6.469 ( 0.000 -0.943 1.284) 1.593 7.606 ( 0.000 -1.694 -3.876) 4.230 7.606 ( -0.000 1.694 3.876) 4.230 7.831 ( 0.000 -5.310 -4.956) 7.263 7.831 ( -0.000 5.310 4.956) 7.263 ======================= Grid point 5 (4/92) ======================= q-point: (-0.01 -0.12 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.580 ( 10.005 13.128 -4.710) 17.165 0.764 ( 11.119 12.315 -12.178) 20.582 1.017 ( 14.747 6.215 -26.967) 31.358 1.701 ( 0.600 -10.213 -3.535) 10.824 1.924 ( 0.264 -2.111 -0.077) 2.129 1.997 ( 0.877 -0.846 2.074) 2.405 2.198 ( -7.815 -4.638 -7.446) 11.749 2.251 ( 0.679 0.542 1.130) 1.426 2.466 ( 1.572 9.221 4.330) 10.307 2.525 ( -0.771 -3.630 5.881) 6.954 2.626 ( -0.850 -1.689 -0.089) 1.893 2.726 ( -1.687 0.284 -2.511) 3.038 2.888 ( -2.856 -0.611 -1.196) 3.156 2.980 ( 4.104 -1.355 -2.726) 5.110 2.996 ( -0.554 -0.014 2.091) 2.163 3.148 ( -0.074 -0.850 -2.824) 2.950 3.330 ( 0.258 0.766 -0.197) 0.832 3.582 ( 0.471 4.289 -1.251) 4.492 3.772 ( -0.174 -0.257 0.194) 0.366 3.922 ( 4.988 -5.172 4.072) 8.259 4.130 ( -3.208 3.328 10.415) 11.395 4.674 ( 1.217 -0.605 15.038) 15.100 5.203 ( -0.212 0.449 -10.479) 10.491 6.029 ( -0.164 -0.537 2.577) 2.637 6.305 ( 0.255 -0.162 -1.719) 1.745 6.427 ( 0.071 -0.834 -1.065) 1.354 7.058 ( -11.624 -11.191 -29.142) 33.311 7.466 ( 2.335 -2.416 -2.996) 4.501 7.913 ( -2.717 4.027 3.565) 6.025 8.056 ( 0.584 1.631 3.427) 3.840 ======================= Grid point 6 (5/92) ======================= q-point: (-0.01 0.13 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.366 ( 16.581 0.000 3.326) 16.911 0.648 ( 19.788 0.000 10.479) 22.392 0.968 ( 13.430 0.000 33.989) 36.546 1.826 ( -0.548 0.000 2.982) 3.032 1.938 ( 0.715 0.000 -1.646) 1.795 2.004 ( -0.221 -0.000 -2.141) 2.152 2.259 ( -12.198 -0.000 11.946) 17.073 2.261 ( 5.928 0.000 -4.339) 7.346 2.338 ( -3.658 -0.000 -2.493) 4.427 2.548 ( -1.942 -0.000 -6.291) 6.584 2.655 ( 2.181 0.000 -3.536) 4.155 2.738 ( -5.128 -0.000 4.608) 6.894 2.897 ( -0.691 0.000 3.025) 3.102 2.987 ( -1.320 -0.000 -5.605) 5.758 2.992 ( 6.491 0.000 6.383) 9.104 3.159 ( 1.183 0.000 0.753) 1.402 3.322 ( 0.213 0.000 -0.123) 0.246 3.536 ( 0.073 0.000 1.504) 1.506 3.774 ( 0.312 0.000 -0.751) 0.813 4.010 ( 8.638 0.000 -12.816) 15.455 4.051 ( -4.313 -0.000 -2.348) 4.910 4.680 ( 1.111 -0.000 -14.864) 14.906 5.198 ( -0.411 0.000 10.672) 10.680 6.034 ( -0.199 -0.000 -2.541) 2.548 6.306 ( 0.278 0.000 1.574) 1.598 6.435 ( 0.069 0.000 0.996) 0.998 7.189 ( -18.544 -0.000 24.917) 31.060 7.527 ( -1.903 -0.000 4.966) 5.318 7.844 ( -0.125 -0.000 -2.367) 2.370 8.040 ( 0.680 -0.000 -3.464) 3.530 ======================= Grid point 7 (6/92) ======================= q-point: (-0.01 0.38 -0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.860 ( 6.019 -12.561 9.105) 16.641 1.065 ( 10.982 -3.709 8.598) 14.432 1.794 ( -0.589 3.472 -1.557) 3.851 1.897 ( -0.098 -1.129 -2.714) 2.941 1.943 ( 3.021 3.695 4.276) 6.408 2.003 ( -2.151 3.351 -3.366) 5.213 2.092 ( 2.804 0.345 -6.946) 7.499 2.256 ( -1.395 3.973 -0.057) 4.211 2.323 ( 1.988 -1.913 11.804) 12.122 2.611 ( -4.181 -0.328 6.270) 7.544 2.661 ( -2.056 -7.575 2.927) 8.377 2.733 ( 1.715 1.186 2.696) 3.408 2.924 ( -4.802 1.768 4.588) 6.873 3.011 ( -1.741 0.237 0.957) 2.001 3.136 ( 2.509 6.775 2.586) 7.673 3.252 ( -1.008 -1.700 2.674) 3.325 3.329 ( 1.244 -1.878 -0.229) 2.265 3.552 ( -2.048 -2.442 -8.131) 8.733 3.726 ( -0.022 -1.905 -2.015) 2.773 3.833 ( 1.225 1.905 -1.025) 2.486 3.882 ( -2.300 -0.432 -6.000) 6.440 4.050 ( 4.109 1.516 -11.993) 12.768 5.587 ( -0.593 -0.226 9.143) 9.165 5.878 ( -0.413 0.507 -5.215) 5.256 6.417 ( 0.638 -0.420 3.290) 3.377 6.493 ( 0.741 0.708 1.360) 1.703 7.555 ( -0.278 1.142 5.677) 5.797 7.668 ( 0.506 2.192 -0.758) 2.374 7.792 ( -2.961 1.151 2.697) 4.167 7.847 ( -0.641 -2.964 -6.739) 7.390 ======================= Grid point 8 (7/92) ======================= q-point: (-0.01 -0.37 0.51) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.029 ( 5.503 2.798 -7.689) 9.860 1.188 ( 5.578 9.169 -0.889) 10.769 1.733 ( 0.540 -2.953 -3.645) 4.723 1.823 ( 3.913 -5.546 -1.083) 6.874 1.946 ( -2.773 -3.009 0.932) 4.197 1.968 ( -0.135 5.577 1.145) 5.695 2.089 ( 3.187 -0.412 4.912) 5.870 2.175 ( 0.176 -4.203 3.843) 5.697 2.364 ( 0.158 1.808 -10.531) 10.686 2.606 ( -3.050 -0.667 1.282) 3.375 2.679 ( 0.327 -0.305 -15.050) 15.056 2.857 ( -2.328 3.404 -2.145) 4.648 2.893 ( -1.951 2.351 -2.557) 3.984 2.991 ( -0.199 -2.910 -2.032) 3.555 3.040 ( -0.294 -0.342 -0.580) 0.735 3.270 ( -1.531 0.342 -2.766) 3.180 3.349 ( 0.782 0.212 0.881) 1.197 3.608 ( -2.524 2.818 11.520) 12.125 3.758 ( 0.314 -0.261 -0.201) 0.455 3.783 ( 0.286 -1.712 0.920) 1.965 3.886 ( -0.357 -0.356 3.163) 3.203 4.011 ( 4.242 -2.430 12.570) 13.487 5.595 ( -0.646 0.572 -9.092) 9.133 5.867 ( -0.254 -0.561 5.162) 5.198 6.427 ( 0.564 0.558 -3.647) 3.732 6.476 ( 0.831 -1.065 -1.427) 1.965 7.526 ( -1.110 -2.236 -6.451) 6.917 7.594 ( 0.213 -4.559 -6.446) 7.898 7.795 ( -0.388 1.184 4.203) 4.384 7.913 ( -1.422 3.760 5.532) 6.838 ======================= Grid point 9 (8/92) ======================= q-point: (-0.02 -0.23 0.52) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.060 ( 8.919 7.114 -4.779) 12.369 1.307 ( 9.749 5.451 -3.609) 11.738 1.657 ( 0.848 -5.260 -5.162) 7.419 1.763 ( 5.258 -1.981 -20.196) 20.963 1.924 ( 3.705 -2.690 -0.656) 4.625 2.001 ( -3.747 4.536 -1.367) 6.040 2.029 ( -4.917 -1.428 -1.108) 5.239 2.208 ( -1.357 0.454 3.541) 3.819 2.330 ( 1.173 -6.028 3.422) 7.030 2.551 ( 4.475 1.640 2.308) 5.295 2.600 ( -2.858 0.245 -0.684) 2.949 2.780 ( -2.848 1.048 2.212) 3.755 2.852 ( 0.185 7.333 -2.277) 7.681 2.947 ( -1.594 -2.375 -0.439) 2.894 3.030 ( 0.088 -2.048 0.043) 2.050 3.173 ( -0.624 -0.185 -4.779) 4.823 3.380 ( 1.328 -0.215 -0.260) 1.370 3.637 ( -4.806 2.386 2.385) 5.872 3.766 ( 1.557 -1.334 -1.183) 2.367 3.834 ( 1.590 -2.177 3.169) 4.161 3.946 ( -1.619 0.244 4.691) 4.968 4.390 ( 2.344 -1.074 16.628) 16.827 5.398 ( -0.574 0.449 -9.822) 9.849 5.949 ( -0.196 -0.476 3.967) 4.000 6.364 ( 0.452 0.065 -3.735) 3.763 6.452 ( 0.700 -0.873 -2.588) 2.820 7.189 ( -4.976 -4.679 -18.157) 19.400 7.540 ( 1.741 -0.926 -3.495) 4.013 7.871 ( -0.620 1.946 3.053) 3.673 8.002 ( -0.701 1.852 6.094) 6.407 ======================= Grid point 10 (9/92) ======================= q-point: (-0.02 0.02 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.700 ( 13.718 1.852 -0.000) 13.842 0.801 ( 12.727 10.390 -0.000) 16.430 1.333 ( 22.440 4.800 -0.000) 22.947 1.696 ( 1.295 -7.434 0.000) 7.546 1.867 ( -2.280 -2.523 0.000) 3.400 1.959 ( -4.628 0.826 -0.000) 4.701 2.019 ( -1.168 0.139 -0.000) 1.176 2.331 ( -0.538 1.268 -0.000) 1.377 2.495 ( -2.492 4.605 -0.000) 5.236 2.579 ( -0.947 1.130 -0.000) 1.475 2.587 ( 3.119 -0.647 0.000) 3.185 2.742 ( 2.199 0.613 -0.000) 2.283 2.865 ( -1.338 -3.101 0.000) 3.377 2.953 ( 0.894 -4.384 0.000) 4.474 3.070 ( -2.296 -2.463 0.000) 3.367 3.079 ( 2.730 1.902 -0.000) 3.327 3.320 ( -0.424 0.572 -0.000) 0.712 3.566 ( -1.044 4.344 -0.000) 4.468 3.771 ( 0.414 -1.544 0.000) 1.598 3.991 ( -1.932 0.965 -0.000) 2.160 4.217 ( -5.556 -6.634 0.000) 8.654 4.904 ( 0.488 0.200 -0.000) 0.527 5.033 ( -0.353 0.442 -0.000) 0.566 6.055 ( -0.178 -0.420 0.000) 0.456 6.292 ( 0.276 -0.380 0.000) 0.470 6.401 ( -0.591 -0.306 0.000) 0.665 6.569 ( 0.807 0.178 -0.000) 0.827 7.475 ( 1.160 -1.068 0.000) 1.576 7.889 ( -1.901 2.562 -0.000) 3.190 8.108 ( 0.971 1.139 -0.000) 1.497 ======================= Grid point 11 (10/92) ======================= q-point: (-0.02 0.27 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 143 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.808 ( 16.100 0.000 7.208) 17.639 1.172 ( 15.383 0.000 5.511) 16.340 1.793 ( 5.723 0.000 28.276) 28.849 1.857 ( -1.032 -0.000 0.917) 1.380 1.946 ( 0.093 -0.000 -2.602) 2.604 1.972 ( 2.781 0.000 2.110) 3.491 2.113 ( -8.367 -0.000 -0.899) 8.415 2.239 ( -0.140 -0.000 -5.711) 5.713 2.310 ( -3.541 -0.000 5.827) 6.819 2.408 ( 1.970 -0.000 -6.661) 6.947 2.647 ( 2.890 0.000 -3.427) 4.483 2.722 ( -5.969 -0.000 4.867) 7.701 2.819 ( -2.578 -0.000 -6.264) 6.773 2.956 ( 1.384 0.000 3.437) 3.705 3.168 ( -1.875 -0.000 1.404) 2.343 3.234 ( 4.523 0.000 5.008) 6.748 3.324 ( 0.280 0.000 -0.432) 0.515 3.526 ( -2.908 -0.000 -0.957) 3.061 3.773 ( 1.335 0.000 -2.172) 2.550 3.896 ( -4.031 -0.000 -3.441) 5.300 3.932 ( 1.675 0.000 -4.892) 5.170 4.416 ( 1.854 -0.000 -15.742) 15.851 5.385 ( -0.552 0.000 10.117) 10.132 5.962 ( -0.480 -0.000 -4.123) 4.151 6.361 ( 0.527 0.000 3.308) 3.349 6.473 ( 0.309 0.000 2.470) 2.490 7.301 ( -8.760 -0.000 15.893) 18.148 7.600 ( -1.097 0.000 5.490) 5.599 7.801 ( 1.441 0.000 -3.111) 3.429 7.957 ( 0.684 -0.000 -6.678) 6.713 ======================= Grid point 12 (11/92) ======================= q-point: (-0.02 0.52 -0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.181 ( 10.547 -5.562 4.344) 12.691 1.392 ( 8.440 2.545 3.061) 9.331 1.774 ( 0.485 -1.888 -0.939) 2.163 1.819 ( -0.698 -1.666 -2.295) 2.920 1.859 ( -0.401 0.556 -3.705) 3.768 2.052 ( -2.377 7.605 2.003) 8.216 2.101 ( 3.059 -0.768 -0.568) 3.205 2.208 ( 2.951 2.903 -0.953) 4.248 2.440 ( -4.903 -2.023 -4.160) 6.741 2.482 ( -1.105 0.049 3.432) 3.606 2.662 ( -1.069 -7.928 -0.566) 8.020 2.863 ( -5.255 0.091 1.889) 5.585 2.988 ( 0.330 2.882 0.013) 2.901 3.084 ( 0.036 2.354 4.441) 5.027 3.188 ( -2.400 2.216 6.345) 7.137 3.196 ( -2.208 1.034 -11.944) 12.191 3.316 ( 0.755 0.137 1.259) 1.474 3.341 ( 0.200 -0.246 2.078) 2.102 3.710 ( 1.299 -4.432 -0.151) 4.621 3.804 ( -0.393 -2.814 -0.634) 2.911 3.895 ( 2.713 2.118 0.990) 3.581 3.955 ( 1.262 1.528 -2.807) 3.436 5.735 ( -0.390 -0.145 6.718) 6.731 5.746 ( -0.754 0.279 -6.669) 6.717 6.485 ( 1.201 -0.487 1.422) 1.924 6.509 ( 0.678 0.492 -1.777) 1.965 7.619 ( 0.372 -1.178 -7.818) 7.915 7.660 ( 1.359 0.643 0.351) 1.544 7.713 ( -0.572 -1.677 1.160) 2.118 7.809 ( -3.744 2.212 5.461) 6.981 ======================= Grid point 13 (12/92) ======================= q-point: (-0.03 -0.35 0.78) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.354 ( 3.610 1.226 -4.221) 5.688 1.494 ( 0.808 -2.991 -0.919) 3.232 1.731 ( 3.627 1.463 -4.494) 5.957 1.833 ( 1.485 -0.158 2.282) 2.727 1.936 ( 1.907 -0.358 4.966) 5.331 2.007 ( -3.838 4.328 3.663) 6.847 2.119 ( 0.935 0.678 -3.883) 4.051 2.195 ( -2.002 -0.220 -4.760) 5.168 2.310 ( 1.716 -1.056 -5.461) 5.821 2.524 ( -1.282 -1.728 4.008) 4.549 2.634 ( -0.218 -3.132 -0.234) 3.148 2.758 ( 0.439 -1.963 -13.264) 13.416 2.807 ( -2.708 -3.460 0.790) 4.464 3.031 ( -0.775 6.080 -2.906) 6.784 3.099 ( 0.123 6.377 0.298) 6.385 3.267 ( 0.036 0.960 -3.152) 3.295 3.330 ( 0.566 -2.544 4.250) 4.985 3.456 ( -2.846 -0.068 6.249) 6.867 3.743 ( 0.659 -3.067 0.287) 3.150 3.820 ( 0.201 -3.990 2.910) 4.943 3.899 ( 0.616 3.078 -0.939) 3.276 4.128 ( 1.895 0.711 13.422) 13.574 5.572 ( -0.511 0.025 -9.186) 9.200 5.855 ( 0.053 -0.067 5.475) 5.476 6.453 ( 0.030 0.126 -4.264) 4.265 6.507 ( 0.962 -0.182 -1.612) 1.886 7.393 ( 0.386 -1.158 -13.980) 14.033 7.639 ( 1.788 -0.014 -4.038) 4.416 7.822 ( -0.346 0.486 4.290) 4.332 7.852 ( -2.780 0.541 7.950) 8.439 ======================= Grid point 15 (13/92) ======================= q-point: (-0.03 -0.10 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.165 ( 6.276 4.491 -2.934) 8.256 1.237 ( 4.988 2.000 -22.678) 23.306 1.552 ( 0.914 -2.873 -3.934) 4.956 1.671 ( 1.007 -1.922 4.544) 5.036 1.866 ( 1.344 -2.420 -2.951) 4.046 1.910 ( 0.328 -1.252 -3.490) 3.722 1.997 ( -3.665 4.651 1.218) 6.046 2.255 ( -1.597 -0.269 3.968) 4.286 2.462 ( 2.834 -4.521 5.433) 7.615 2.532 ( -2.589 2.874 0.721) 3.935 2.713 ( 2.400 2.108 4.364) 5.408 2.782 ( -0.860 1.564 -2.685) 3.224 2.830 ( 1.859 1.853 0.277) 2.639 2.905 ( -1.114 -2.253 -1.955) 3.184 3.023 ( -1.685 -1.236 -1.237) 2.429 3.107 ( 1.147 0.301 0.514) 1.293 3.374 ( 0.769 -0.221 -3.232) 3.330 3.575 ( -2.783 1.037 0.790) 3.073 3.776 ( 1.213 -0.762 -0.690) 1.590 3.944 ( 0.354 -4.579 4.686) 6.562 3.983 ( -1.668 2.992 3.051) 4.587 4.707 ( 0.436 -0.193 13.828) 13.837 5.200 ( -0.219 0.140 -10.228) 10.231 6.012 ( -0.059 -0.188 2.912) 2.919 6.313 ( 0.173 -0.112 -2.138) 2.148 6.411 ( 0.029 -0.349 -2.184) 2.212 6.766 ( -0.975 -0.700 -16.626) 16.669 7.507 ( 0.564 -0.121 -2.332) 2.402 7.882 ( -0.777 0.568 0.399) 1.042 8.098 ( -0.018 0.597 4.060) 4.103 ======================= Grid point 16 (14/92) ======================= q-point: (-0.03 0.15 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.086 ( 12.442 3.431 1.979) 13.057 1.210 ( 7.850 1.008 23.804) 25.085 1.598 ( 0.351 0.185 -0.869) 0.956 1.691 ( -3.881 -3.019 0.339) 4.928 1.885 ( -2.499 0.292 5.001) 5.599 1.927 ( -1.328 -0.472 3.290) 3.579 1.992 ( 3.388 -2.705 -1.216) 4.502 2.252 ( -2.007 0.704 -3.122) 3.778 2.421 ( -2.785 6.338 -3.926) 7.959 2.515 ( 1.296 -0.837 -2.544) 2.975 2.692 ( 4.485 0.352 -3.307) 5.583 2.781 ( 2.198 2.528 -0.241) 3.358 2.833 ( 0.776 -4.974 -0.359) 5.046 2.930 ( -2.215 -0.392 -1.376) 2.637 3.059 ( -2.583 -1.826 3.205) 4.503 3.141 ( 1.559 -3.766 1.791) 4.452 3.350 ( 0.185 2.520 2.904) 3.850 3.536 ( -0.858 2.776 -0.735) 2.997 3.789 ( 0.107 -1.107 0.204) 1.130 3.911 ( -3.015 4.200 -1.418) 5.361 4.041 ( -0.843 -4.575 -7.378) 8.723 4.711 ( 0.148 -0.157 -13.559) 13.561 5.193 ( 0.007 0.518 10.186) 10.199 6.017 ( -0.343 -0.269 -2.911) 2.944 6.315 ( 0.017 -0.092 1.996) 1.998 6.417 ( -0.545 -0.275 2.321) 2.400 6.779 ( -2.397 -0.628 17.717) 17.889 7.514 ( 0.231 -0.541 2.503) 2.571 7.866 ( 0.305 1.030 -0.429) 1.157 8.089 ( 0.971 0.325 -4.082) 4.209 ======================= Grid point 17 (15/92) ======================= q-point: (-0.03 0.40 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.257 ( 12.674 0.000 7.183) 14.568 1.436 ( 1.857 0.000 2.686) 3.265 1.823 ( -1.266 -0.000 -1.161) 1.718 1.889 ( 0.004 -0.000 -1.018) 1.018 1.937 ( 0.889 -0.000 -5.432) 5.505 2.053 ( -5.553 -0.000 -4.713) 7.283 2.108 ( 2.522 0.000 4.823) 5.443 2.208 ( -4.639 -0.000 7.664) 8.959 2.390 ( -4.318 -0.000 6.149) 7.513 2.396 ( 5.861 0.000 -4.524) 7.404 2.654 ( 4.614 0.000 -0.928) 4.707 2.670 ( -5.860 -0.000 3.102) 6.630 2.789 ( -0.048 0.000 9.841) 9.841 3.072 ( 2.524 0.000 3.088) 3.988 3.160 ( -0.218 0.000 0.724) 0.756 3.294 ( -2.744 -0.000 -2.771) 3.899 3.320 ( 0.114 0.000 -0.110) 0.159 3.413 ( 0.358 -0.000 -4.191) 4.207 3.727 ( 1.107 -0.000 -3.697) 3.859 3.781 ( -2.114 -0.000 -2.865) 3.561 3.928 ( 0.850 0.000 0.888) 1.229 4.159 ( 0.140 -0.000 -12.789) 12.790 5.566 ( -0.032 0.000 9.340) 9.340 5.860 ( -0.432 -0.000 -5.610) 5.626 6.447 ( 0.655 0.000 4.011) 4.064 6.520 ( -0.223 0.000 1.563) 1.579 7.441 ( -4.418 -0.000 13.147) 13.869 7.674 ( -1.422 0.000 4.687) 4.898 7.782 ( 2.891 0.000 -4.286) 5.170 7.821 ( 0.766 -0.000 -8.414) 8.449 ======================= Grid point 18 (16/92) ======================= q-point: (-0.04 -0.46 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 143 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.361 ( -9.959 -0.000 -2.626) 10.300 1.492 ( 1.819 0.000 -1.634) 2.445 1.792 ( -1.752 -0.000 0.021) 1.752 1.828 ( 0.133 0.000 4.214) 4.216 1.873 ( -5.015 -0.000 0.314) 5.024 2.022 ( 6.983 0.000 -0.370) 6.993 2.166 ( -3.590 -0.000 -0.564) 3.634 2.271 ( 6.480 0.000 1.651) 6.687 2.338 ( -4.864 -0.000 0.999) 4.966 2.427 ( 3.711 0.000 -2.768) 4.630 2.621 ( -4.209 -0.000 2.478) 4.884 2.726 ( 5.957 0.000 -2.322) 6.394 3.061 ( -1.464 0.000 10.495) 10.597 3.092 ( 1.222 -0.000 -12.947) 13.005 3.157 ( -0.055 -0.000 -0.684) 0.686 3.183 ( 1.968 0.000 2.996) 3.584 3.344 ( -0.387 -0.000 -3.392) 3.414 3.345 ( -0.281 0.000 2.404) 2.420 3.691 ( -1.967 -0.000 -0.338) 1.996 3.734 ( 2.077 0.000 1.100) 2.350 3.975 ( -1.575 -0.000 -4.576) 4.839 3.987 ( -0.332 0.000 5.292) 5.302 5.729 ( 0.017 -0.000 -7.640) 7.640 5.734 ( 0.497 0.000 7.614) 7.630 6.506 ( -1.013 -0.000 -1.714) 1.991 6.518 ( 0.182 0.000 1.905) 1.913 7.618 ( -1.372 0.000 11.037) 11.122 7.663 ( 2.599 -0.000 -10.485) 10.803 7.717 ( -2.397 -0.000 4.223) 4.856 7.762 ( 2.321 0.000 -4.407) 4.981 ======================= Grid point 19 (17/92) ======================= q-point: (-0.04 -0.21 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.150 ( -11.141 -2.379 -4.941) 12.418 1.458 ( -8.234 -3.870 -1.142) 9.169 1.740 ( 3.654 5.102 -3.751) 7.311 1.809 ( 4.465 -1.111 -18.410) 18.976 1.945 ( 3.859 1.579 -1.417) 4.403 1.975 ( -4.531 4.170 -2.256) 6.558 2.020 ( -0.621 -0.091 -5.573) 5.608 2.161 ( 1.788 1.206 6.238) 6.601 2.328 ( 3.400 -4.288 2.864) 6.176 2.505 ( -1.866 -3.123 0.098) 3.639 2.636 ( -1.382 -0.216 0.831) 1.627 2.731 ( -0.877 -0.505 5.140) 5.238 2.800 ( -0.306 -3.558 1.807) 4.003 2.943 ( -0.896 4.200 -2.666) 5.054 3.108 ( 1.983 3.779 -1.720) 4.602 3.200 ( -0.712 3.620 -3.509) 5.092 3.389 ( -0.147 -2.899 -0.762) 3.001 3.506 ( 1.505 -2.351 2.768) 3.931 3.778 ( 0.140 -0.010 1.741) 1.746 3.880 ( 1.493 -2.780 1.708) 3.588 3.920 ( -0.581 2.578 4.043) 4.830 4.432 ( -0.296 0.502 15.423) 15.434 5.384 ( 0.012 -0.341 -9.847) 9.853 5.950 ( 0.367 0.210 4.099) 4.121 6.370 ( -0.243 -0.032 -3.730) 3.738 6.470 ( 0.207 0.284 -2.994) 3.015 7.138 ( 4.541 0.979 -17.922) 18.514 7.578 ( 0.018 0.806 -4.039) 4.118 7.846 ( -1.123 -0.982 1.791) 2.331 7.980 ( -0.758 -0.362 7.139) 7.188 ======================= Grid point 20 (18/92) ======================= q-point: (-0.04 0.04 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 131 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.941 ( -5.804 -0.808 0.000) 5.860 1.167 ( -5.223 -6.021 0.000) 7.971 1.513 ( -0.807 3.623 -0.000) 3.711 1.766 ( -8.358 2.925 -0.000) 8.855 1.795 ( 2.654 -0.190 -0.000) 2.660 1.878 ( 0.893 1.299 -0.000) 1.576 2.011 ( 3.458 -4.358 0.000) 5.563 2.296 ( 1.578 0.413 -0.000) 1.632 2.489 ( -2.018 3.052 -0.000) 3.659 2.592 ( 0.510 -0.944 0.000) 1.073 2.711 ( -0.496 -4.459 0.000) 4.487 2.809 ( 0.361 -0.500 0.000) 0.616 2.818 ( -2.584 -2.288 0.000) 3.452 2.861 ( 1.286 3.661 -0.000) 3.881 2.985 ( 1.727 0.932 -0.000) 1.963 3.153 ( -1.554 -0.228 0.000) 1.570 3.324 ( -0.126 0.223 -0.000) 0.256 3.581 ( 2.424 -1.135 0.000) 2.677 3.769 ( -1.520 0.830 -0.000) 1.732 3.992 ( -1.160 5.925 -0.000) 6.038 4.023 ( 3.558 -3.520 0.000) 5.005 4.910 ( -0.329 0.315 -0.000) 0.455 5.033 ( 0.311 -0.240 0.000) 0.392 6.045 ( 0.043 0.182 -0.000) 0.187 6.292 ( -0.206 0.158 -0.000) 0.259 6.389 ( 0.069 0.239 -0.000) 0.249 6.583 ( -0.236 -0.131 0.000) 0.270 7.484 ( -0.503 0.057 -0.000) 0.506 7.885 ( 1.050 -0.502 0.000) 1.164 8.137 ( -0.072 -0.571 0.000) 0.576 ======================= Grid point 21 (19/92) ======================= q-point: (-0.04 0.29 -0.71) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.290 ( -0.328 -4.324 2.245) 4.883 1.485 ( -3.163 5.096 -0.795) 6.050 1.631 ( -5.426 -1.722 5.770) 8.106 1.816 ( 2.700 0.099 24.297) 24.447 1.861 ( -1.256 0.275 -0.068) 1.288 1.974 ( -4.328 1.475 4.976) 6.758 2.079 ( 4.407 -6.465 -2.464) 8.203 2.173 ( 2.388 -0.810 -3.854) 4.606 2.258 ( -3.501 5.690 -3.172) 7.396 2.537 ( 1.491 1.148 0.271) 1.901 2.667 ( -0.385 -0.676 -2.047) 2.190 2.727 ( 0.157 1.486 -7.429) 7.578 2.824 ( 1.767 4.882 -0.341) 5.203 2.968 ( 1.089 -5.554 3.648) 6.734 3.084 ( -0.145 -4.410 2.066) 4.873 3.202 ( -0.392 -3.533 3.492) 4.983 3.371 ( -1.046 3.044 -0.193) 3.224 3.535 ( 3.708 1.900 -2.512) 4.865 3.757 ( -1.781 1.276 -0.578) 2.266 3.858 ( -0.823 1.164 -0.919) 1.696 3.928 ( 0.304 -0.855 -4.293) 4.388 4.420 ( -1.469 -0.017 -15.792) 15.860 5.389 ( 0.559 0.096 9.810) 9.826 5.944 ( -0.191 0.040 -4.011) 4.016 6.371 ( -0.168 -0.004 3.984) 3.987 6.458 ( -0.865 0.195 3.055) 3.181 7.089 ( -0.329 1.051 17.611) 17.645 7.566 ( -1.197 -0.177 3.530) 3.731 7.872 ( 1.321 -0.182 -1.482) 1.994 8.002 ( 1.381 -0.561 -6.994) 7.151 ======================= Grid point 23 (20/92) ======================= q-point: (-0.04 0.42 -0.71) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.190 ( -9.858 1.902 2.305) 10.301 1.425 ( -5.454 -4.725 -0.127) 7.217 1.697 ( -0.462 2.307 5.804) 6.262 1.822 ( -0.525 0.989 -1.007) 1.506 1.866 ( -2.660 3.036 -3.177) 5.136 2.092 ( 2.122 -8.421 -1.906) 8.891 2.101 ( -0.118 2.534 -1.106) 2.767 2.191 ( -3.221 -1.650 3.079) 4.752 2.320 ( 2.983 2.393 7.393) 8.324 2.548 ( 1.505 0.568 -2.118) 2.660 2.662 ( 1.768 2.167 1.671) 3.258 2.749 ( -0.031 3.622 12.985) 13.481 2.873 ( 3.385 2.442 0.510) 4.205 3.039 ( 0.592 -6.240 2.030) 6.588 3.101 ( -0.185 -5.994 0.048) 5.997 3.267 ( 0.167 -1.585 3.067) 3.456 3.336 ( 0.616 1.558 -2.425) 2.948 3.533 ( 4.736 0.963 -9.398) 10.568 3.711 ( -2.146 4.145 -0.233) 4.673 3.821 ( -0.038 1.511 -1.684) 2.263 3.883 ( -0.693 -1.884 -0.069) 2.008 4.067 ( -4.101 0.591 -12.907) 13.556 5.587 ( 0.949 -0.332 9.084) 9.139 5.856 ( 0.129 0.209 -5.270) 5.275 6.447 ( -0.507 -0.300 4.225) 4.266 6.482 ( -1.350 0.580 1.593) 2.167 7.414 ( 2.093 2.764 13.316) 13.760 7.592 ( -2.550 0.643 3.565) 4.430 7.823 ( -0.143 -1.101 -5.519) 5.629 7.917 ( 3.242 -1.686 -5.941) 6.975 ======================= Grid point 24 (21/92) ======================= q-point: (-0.04 -0.33 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.974 ( -14.111 -0.000 -9.371) 16.939 1.283 ( -11.706 -0.000 -6.510) 13.394 1.830 ( 0.040 0.000 3.280) 3.281 1.873 ( 0.064 0.000 3.870) 3.871 1.982 ( 3.057 0.000 6.483) 7.167 2.027 ( -3.254 -0.000 -3.187) 4.554 2.171 ( 1.784 0.000 1.443) 2.294 2.290 ( 2.059 -0.000 -14.216) 14.364 2.294 ( -2.319 -0.000 4.827) 5.355 2.484 ( 4.727 0.000 -7.920) 9.223 2.577 ( -1.867 -0.000 2.756) 3.329 2.780 ( -0.740 -0.000 -7.245) 7.283 2.812 ( 7.409 0.000 -4.030) 8.434 3.018 ( -1.945 -0.000 -2.933) 3.519 3.188 ( 2.113 0.000 -0.405) 2.152 3.303 ( -2.447 -0.000 -2.243) 3.320 3.310 ( -0.805 -0.000 0.573) 0.988 3.456 ( 4.161 0.000 7.558) 8.628 3.711 ( -0.513 0.000 3.591) 3.627 3.821 ( 2.053 0.000 3.990) 4.487 3.896 ( -2.157 -0.000 -0.060) 2.158 4.133 ( -2.384 0.000 12.629) 12.852 5.572 ( 0.568 -0.000 -9.311) 9.328 5.871 ( 0.627 0.000 5.493) 5.529 6.430 ( -0.918 -0.000 -3.544) 3.661 6.515 ( -0.626 -0.000 -1.467) 1.595 7.533 ( 3.497 0.000 -9.531) 10.152 7.717 ( 3.486 0.000 -6.391) 7.280 7.726 ( -2.524 -0.000 4.729) 5.360 7.812 ( -0.111 0.000 8.247) 8.248 ======================= Grid point 25 (22/92) ======================= q-point: (-0.04 -0.08 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.818 ( -12.890 -9.417 -2.537) 16.164 0.999 ( -11.466 -2.898 -20.659) 23.804 1.385 ( -17.833 -3.525 -9.018) 20.292 1.718 ( -0.489 7.841 -2.407) 8.216 1.932 ( -0.277 1.942 -2.590) 3.249 1.999 ( 1.137 -0.678 1.402) 1.928 2.001 ( 8.712 1.736 -5.142) 10.264 2.286 ( -0.036 -0.147 4.326) 4.328 2.472 ( 1.765 -8.823 3.295) 9.582 2.512 ( 0.340 1.550 3.166) 3.542 2.613 ( -1.562 2.127 -0.033) 2.639 2.736 ( -1.871 -2.395 0.222) 3.047 2.831 ( 1.240 3.862 1.156) 4.217 2.971 ( 1.725 -0.079 1.922) 2.584 3.079 ( -4.155 2.762 -3.725) 6.226 3.117 ( 2.408 2.104 -2.528) 4.077 3.339 ( -0.588 -1.385 -1.601) 2.197 3.573 ( 1.622 -4.308 -0.467) 4.627 3.775 ( -0.598 1.198 -0.340) 1.382 3.967 ( 1.079 -0.169 2.536) 2.761 4.067 ( 2.141 2.753 10.819) 11.367 4.699 ( -0.983 0.368 14.110) 14.149 5.197 ( 0.337 -0.636 -10.214) 10.239 6.024 ( 0.288 0.446 2.760) 2.810 6.311 ( -0.290 0.162 -1.843) 1.873 6.425 ( 0.240 0.696 -1.753) 1.902 6.867 ( 6.570 3.168 -23.732) 24.828 7.500 ( -1.117 1.297 -2.608) 3.119 7.874 ( 1.112 -2.452 1.541) 3.102 8.070 ( -0.807 -1.151 3.804) 4.055 ======================= Grid point 26 (23/92) ======================= q-point: (-0.04 0.17 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.975 ( -10.934 -5.588 8.149) 14.737 1.096 ( -7.174 -7.808 16.587) 19.686 1.432 ( -10.890 -0.071 6.136) 12.500 1.601 ( -3.355 3.757 0.881) 5.113 1.876 ( -1.080 3.561 4.389) 5.755 1.980 ( 8.071 0.526 1.077) 8.160 2.038 ( -0.124 -4.181 -1.048) 4.312 2.286 ( 0.166 0.228 -3.998) 4.008 2.402 ( -2.160 8.400 -2.744) 9.097 2.583 ( 1.819 -1.444 -1.179) 2.605 2.658 ( -2.396 -5.063 -5.445) 7.812 2.793 ( -0.363 -4.882 2.892) 5.686 2.817 ( 2.338 -2.021 -0.618) 3.151 2.926 ( 0.722 4.071 2.431) 4.797 3.056 ( -2.222 -0.038 -2.914) 3.665 3.080 ( 2.075 0.999 4.360) 4.931 3.354 ( -0.971 0.174 2.259) 2.465 3.651 ( 3.288 -3.390 0.241) 4.728 3.744 ( -1.214 2.632 0.977) 3.059 3.907 ( -2.855 4.420 -3.685) 6.424 4.057 ( 4.646 -0.418 -6.569) 8.057 4.689 ( -1.300 0.621 -14.445) 14.517 5.207 ( 0.375 -0.354 10.253) 10.266 6.014 ( 0.119 0.493 -2.821) 2.867 6.306 ( -0.375 0.303 2.152) 2.206 6.410 ( -0.103 0.914 1.718) 1.948 6.806 ( 2.925 2.893 20.023) 20.442 7.485 ( -1.487 0.249 2.129) 2.609 7.913 ( 2.159 -1.545 -1.408) 3.005 8.098 ( -0.073 -1.590 -3.696) 4.025 ======================= Grid point 27 (24/92) ======================= q-point: (-0.05 0.30 -0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.883 ( -7.339 -5.750 7.116) 11.728 1.157 ( -4.489 -14.475 1.651) 15.245 1.630 ( -1.274 6.676 6.348) 9.300 1.660 ( -4.216 0.852 28.757) 29.077 1.848 ( -3.509 4.023 -2.214) 5.779 1.999 ( -0.991 -4.862 0.081) 4.962 2.163 ( 4.657 0.338 -0.357) 4.683 2.228 ( 1.636 2.108 -5.228) 5.869 2.301 ( -1.342 5.386 -3.544) 6.586 2.468 ( -3.505 -0.447 1.785) 3.959 2.675 ( 4.239 0.647 -0.870) 4.376 2.855 ( 2.254 -3.011 -1.773) 4.158 2.858 ( 1.985 -5.809 2.023) 6.463 2.957 ( -1.391 5.497 1.576) 5.885 3.008 ( -1.049 -1.311 2.379) 2.912 3.209 ( 2.407 -0.116 3.642) 4.367 3.353 ( -1.353 -0.310 0.435) 1.455 3.685 ( -0.531 -3.542 0.254) 3.591 3.760 ( 1.101 1.636 -0.148) 1.978 3.804 ( -1.029 1.718 -1.513) 2.511 3.987 ( 2.281 1.202 -6.878) 7.345 4.333 ( -2.848 1.610 -18.362) 18.651 5.410 ( 0.493 -0.582 10.140) 10.169 5.953 ( 0.133 0.688 -3.897) 3.959 6.355 ( -0.359 -0.107 3.556) 3.576 6.438 ( -0.571 1.116 2.063) 2.414 7.297 ( 4.834 8.224 17.548) 19.973 7.500 ( -1.974 1.084 3.318) 4.010 7.889 ( 0.951 -2.436 -4.780) 5.448 8.014 ( 0.403 -2.651 -4.887) 5.574 ======================= Grid point 28 (25/92) ======================= q-point: (-0.05 -0.45 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.999 ( -6.369 8.471 -4.334) 11.450 1.218 ( -7.307 -0.795 -7.154) 10.257 1.764 ( -0.402 0.020 2.046) 2.085 1.844 ( 1.013 0.130 3.428) 3.577 1.868 ( 1.029 1.124 5.079) 5.303 2.035 ( -3.634 -4.826 -3.965) 7.226 2.045 ( -2.046 1.761 -1.029) 2.889 2.182 ( 0.333 -6.674 3.714) 7.645 2.498 ( 0.816 0.482 -5.253) 5.338 2.526 ( 3.065 -0.577 6.719) 7.407 2.699 ( 1.778 8.898 -1.141) 9.145 2.956 ( 3.593 -3.092 -2.504) 5.361 3.008 ( 1.868 -0.454 -0.237) 1.937 3.070 ( -1.287 -1.146 -5.214) 5.491 3.225 ( 1.109 -1.782 21.061) 21.165 3.238 ( 1.259 -3.222 -12.945) 13.400 3.304 ( -0.216 1.487 -2.700) 3.090 3.342 ( 0.456 0.193 -2.837) 2.880 3.694 ( -0.173 3.980 1.315) 4.195 3.804 ( -0.403 0.197 0.748) 0.872 3.838 ( -2.477 0.768 -0.775) 2.707 3.923 ( -1.634 -1.409 2.991) 3.688 5.744 ( 0.408 0.208 -6.951) 6.966 5.762 ( 0.653 -0.530 6.909) 6.960 6.463 ( -0.888 0.675 -1.137) 1.593 6.493 ( -0.712 -0.603 1.600) 1.852 7.596 ( -1.467 1.001 4.566) 4.899 7.643 ( -0.432 -0.995 0.452) 1.175 7.728 ( 0.841 3.306 1.437) 3.702 7.886 ( 3.128 -3.301 -5.000) 6.758 ======================= Grid point 29 (26/92) ======================= q-point: (-0.05 -0.20 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 143 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.494 ( -13.608 -0.000 -9.965) 16.866 0.832 ( -16.021 -0.000 -10.024) 18.899 1.673 ( -4.552 -0.000 -36.283) 36.568 1.873 ( 0.902 0.000 0.079) 0.905 1.920 ( -1.714 -0.000 -1.570) 2.324 1.949 ( 0.068 0.000 3.385) 3.386 2.173 ( -5.056 -0.000 4.440) 6.729 2.240 ( 2.577 0.000 7.615) 8.039 2.420 ( 7.639 0.000 -6.587) 10.087 2.421 ( 1.826 0.000 6.218) 6.480 2.600 ( -1.771 -0.000 1.658) 2.426 2.842 ( 5.377 0.000 -5.819) 7.923 2.871 ( 2.150 0.000 6.601) 6.942 2.966 ( 2.048 0.000 -3.403) 3.972 3.116 ( -6.517 -0.000 -6.352) 9.100 3.185 ( -0.454 -0.000 -2.020) 2.071 3.312 ( -0.667 -0.000 0.877) 1.101 3.563 ( 0.659 0.000 -0.784) 1.024 3.751 ( -0.715 -0.000 1.846) 1.979 3.887 ( -2.352 -0.000 3.008) 3.818 3.988 ( 4.460 0.000 4.303) 6.197 4.367 ( -2.646 0.000 17.453) 17.653 5.399 ( 0.621 -0.000 -10.251) 10.269 5.970 ( 0.294 0.000 3.985) 3.996 6.351 ( -0.424 -0.000 -3.015) 3.044 6.464 ( -0.468 -0.000 -1.978) 2.032 7.446 ( 3.868 0.000 -7.328) 8.286 7.667 ( 5.771 0.000 -8.471) 10.250 7.778 ( -0.799 0.000 4.456) 4.527 7.947 ( -0.283 0.000 6.050) 6.057 ======================= Grid point 30 (27/92) ======================= q-point: (-0.05 0.05 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.395 ( -15.226 -3.698 0.000) 15.669 0.551 ( -12.801 -13.631 0.000) 18.699 0.857 ( -20.452 -18.619 0.000) 27.658 1.666 ( -1.127 10.613 -0.000) 10.673 1.881 ( -0.113 5.037 -0.000) 5.039 2.019 ( -0.945 1.112 -0.000) 1.459 2.066 ( 4.638 -3.677 0.000) 5.919 2.285 ( -3.371 -0.131 0.000) 3.373 2.507 ( -0.134 -11.640 0.000) 11.641 2.601 ( 1.716 8.517 -0.000) 8.688 2.615 ( 2.009 0.435 -0.000) 2.056 2.704 ( -0.761 -0.720 0.000) 1.048 2.876 ( -5.612 1.799 -0.000) 5.893 2.929 ( 5.011 -1.890 0.000) 5.355 3.058 ( 0.093 0.473 -0.000) 0.482 3.100 ( 0.396 2.999 -0.000) 3.025 3.327 ( 0.327 -0.427 0.000) 0.538 3.568 ( -0.615 -4.305 0.000) 4.349 3.774 ( 0.490 0.734 -0.000) 0.882 3.969 ( -5.022 7.201 -0.000) 8.779 4.346 ( 6.481 2.997 -0.000) 7.140 4.887 ( -1.162 0.625 -0.000) 1.319 5.040 ( 0.329 -0.656 0.000) 0.734 6.057 ( 0.021 0.431 -0.000) 0.431 6.286 ( -0.273 0.499 -0.000) 0.569 6.413 ( 0.485 0.682 -0.000) 0.837 6.552 ( -0.692 -0.436 0.000) 0.818 7.438 ( -2.491 1.610 -0.000) 2.966 7.953 ( 4.626 -4.129 0.000) 6.201 8.091 ( -0.684 -1.627 0.000) 1.765 ======================= Grid point 31 (28/92) ======================= q-point: (-0.06 0.19 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.448 ( 0.000 -10.362 11.665) 15.602 0.622 ( 0.000 -29.356 1.718) 29.406 0.865 ( 0.000 -4.004 39.921) 40.121 1.698 ( -0.000 11.516 4.166) 12.246 1.920 ( -0.000 2.302 -1.318) 2.653 1.985 ( -0.000 1.637 -2.059) 2.631 2.204 ( 0.000 -1.327 -2.905) 3.193 2.344 ( -0.000 9.220 11.076) 14.411 2.445 ( 0.000 -7.026 -5.931) 9.195 2.532 ( -0.000 5.440 -6.456) 8.443 2.628 ( 0.000 -2.710 -0.085) 2.712 2.783 ( -0.000 2.493 3.363) 4.187 2.858 ( 0.000 0.477 6.414) 6.431 2.987 ( 0.000 -1.483 -2.528) 2.931 2.996 ( -0.000 0.919 -3.344) 3.468 3.128 ( 0.000 -2.008 3.965) 4.444 3.329 ( 0.000 -0.788 -0.298) 0.842 3.573 ( 0.000 -3.969 1.479) 4.235 3.777 ( -0.000 -0.315 -0.833) 0.890 3.840 ( -0.000 2.304 0.349) 2.330 4.168 ( 0.000 -4.004 -9.861) 10.643 4.659 ( -0.000 0.724 -15.550) 15.567 5.205 ( 0.000 -0.257 10.764) 10.768 6.030 ( -0.000 0.579 -2.520) 2.586 6.302 ( 0.000 0.143 1.660) 1.666 6.425 ( -0.000 0.824 0.825) 1.166 7.235 ( -0.000 23.794 28.792) 37.351 7.417 ( 0.000 -0.551 2.272) 2.338 7.958 ( 0.000 -3.740 -6.166) 7.212 8.048 ( 0.000 -1.561 -3.081) 3.454 ======================= Grid point 32 (29/92) ======================= q-point: (-0.06 0.44 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.970 ( 0.000 -0.748 8.338) 8.371 1.131 ( 0.000 -13.730 0.725) 13.749 1.749 ( -0.000 7.285 5.817) 9.323 1.753 ( -0.000 2.289 -0.904) 2.461 1.967 ( 0.000 -5.667 1.316) 5.817 1.988 ( -0.000 1.750 3.399) 3.823 2.044 ( -0.000 2.175 -10.609) 10.830 2.172 ( -0.000 4.817 -5.764) 7.512 2.362 ( 0.000 -3.475 12.403) 12.880 2.646 ( -0.000 2.112 -5.788) 6.161 2.672 ( 0.000 -0.594 19.662) 19.671 2.883 ( 0.000 -9.847 0.986) 9.896 2.921 ( -0.000 8.160 2.900) 8.660 2.985 ( 0.000 -0.298 3.209) 3.223 3.043 ( 0.000 -0.092 1.002) 1.007 3.298 ( 0.000 -0.828 2.048) 2.209 3.334 ( 0.000 -0.066 -0.146) 0.160 3.626 ( -0.000 -3.287 -9.603) 10.149 3.761 ( 0.000 -1.264 -0.359) 1.314 3.784 ( -0.000 2.343 -1.341) 2.700 3.915 ( -0.000 2.936 -4.050) 5.002 3.934 ( -0.000 1.571 -13.490) 13.581 5.602 ( 0.000 -0.643 9.079) 9.102 5.870 ( -0.000 0.654 -5.043) 5.086 6.420 ( 0.000 -0.593 3.505) 3.555 6.466 ( -0.000 1.122 1.365) 1.767 7.531 ( 0.000 1.186 3.514) 3.709 7.596 ( -0.000 5.534 7.364) 9.212 7.802 ( -0.000 -0.227 -3.488) 3.495 7.929 ( 0.000 -4.234 -4.958) 6.520 ======================= Grid point 33 (30/92) ======================= q-point: (-0.06 -0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.809 ( -0.000 17.981 -8.200) 19.763 0.929 ( -0.000 2.681 -11.784) 12.085 1.810 ( 0.000 -3.326 2.614) 4.230 1.898 ( 0.000 -7.217 -4.491) 8.500 1.902 ( -0.000 1.991 1.236) 2.343 2.016 ( 0.000 -0.986 -0.177) 1.001 2.068 ( 0.000 -0.553 11.595) 11.608 2.275 ( 0.000 -5.832 5.383) 7.936 2.295 ( -0.000 3.025 -19.466) 19.700 2.671 ( -0.000 -0.344 -15.892) 15.896 2.686 ( -0.000 10.096 -2.046) 10.301 2.705 ( 0.000 -3.532 7.109) 7.938 2.993 ( -0.000 -0.718 -2.659) 2.755 3.025 ( 0.000 -2.210 -1.191) 2.511 3.092 ( 0.000 -5.362 -5.056) 7.370 3.266 ( -0.000 2.488 -2.645) 3.632 3.316 ( -0.000 1.645 -0.162) 1.653 3.569 ( 0.000 2.110 6.937) 7.251 3.726 ( -0.000 2.107 1.638) 2.669 3.818 ( 0.000 -1.147 1.481) 1.873 3.956 ( 0.000 -0.719 16.288) 16.304 3.960 ( 0.000 -1.683 3.648) 4.017 5.594 ( -0.000 0.221 -9.083) 9.085 5.883 ( 0.000 -0.586 5.075) 5.109 6.410 ( -0.000 0.455 -3.137) 3.169 6.485 ( 0.000 -0.735 -1.294) 1.488 7.555 ( -0.000 -1.208 -4.748) 4.899 7.660 ( 0.000 -1.065 2.741) 2.940 7.831 ( 0.000 -2.993 -3.938) 4.947 7.853 ( -0.000 3.389 6.446) 7.283 ======================= Grid point 34 (31/92) ======================= q-point: (-0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.098 ( -0.000 0.000 -8.984) 8.984 0.330 ( -0.000 0.000 -16.809) 16.809 0.837 ( -0.000 0.000 -43.046) 43.046 1.838 ( -0.000 0.000 -3.409) 3.409 1.930 ( 0.000 -0.000 2.345) 2.345 2.006 ( 0.000 -0.000 2.272) 2.272 2.188 ( 0.000 -0.000 3.722) 3.722 2.330 ( 0.000 -0.000 1.401) 1.401 2.528 ( -0.000 0.000 -0.696) 0.696 2.572 ( 0.000 -0.000 7.398) 7.398 2.624 ( 0.000 -0.000 4.651) 4.651 2.838 ( -0.000 0.000 -5.622) 5.622 2.854 ( -0.000 0.000 -6.638) 6.638 2.929 ( -0.000 0.000 -3.327) 3.327 2.990 ( 0.000 -0.000 3.416) 3.416 3.104 ( -0.000 0.000 -2.823) 2.823 3.319 ( 0.000 -0.000 0.477) 0.477 3.533 ( -0.000 0.000 -1.696) 1.696 3.774 ( 0.000 -0.000 1.093) 1.093 3.863 ( -0.000 0.000 -0.264) 0.264 4.100 ( 0.000 -0.000 2.258) 2.258 4.666 ( 0.000 -0.000 15.531) 15.531 5.203 ( -0.000 0.000 -10.842) 10.842 6.036 ( 0.000 -0.000 2.503) 2.503 6.303 ( -0.000 0.000 -1.524) 1.524 6.434 ( -0.000 0.000 -0.782) 0.782 7.412 ( -0.000 0.000 -2.526) 2.526 7.637 ( -0.000 0.000 -4.832) 4.832 7.846 ( 0.000 -0.000 2.794) 2.794 8.032 ( 0.000 -0.000 3.297) 3.297 ======================= Grid point 35 (32/92) ======================= q-point: (-0.07 0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.342 ( 16.734 -0.000 0.000) 16.734 0.357 ( 16.928 -0.000 0.000) 16.928 0.677 ( 31.911 -0.000 0.000) 31.911 1.794 ( -0.233 0.000 -0.000) 0.233 1.956 ( 0.024 -0.000 0.000) 0.024 2.005 ( -4.144 0.000 -0.000) 4.144 2.031 ( -0.012 0.000 -0.000) 0.012 2.310 ( 6.887 -0.000 0.000) 6.887 2.359 ( -2.331 0.000 -0.000) 2.331 2.620 ( -3.974 0.000 -0.000) 3.974 2.687 ( -4.381 0.000 -0.000) 4.381 2.697 ( 1.731 -0.000 0.000) 1.731 2.891 ( 0.215 -0.000 0.000) 0.215 2.894 ( 7.047 -0.000 0.000) 7.047 3.062 ( -1.237 0.000 -0.000) 1.237 3.149 ( -1.693 0.000 -0.000) 1.693 3.322 ( -0.206 0.000 -0.000) 0.206 3.520 ( 0.271 -0.000 0.000) 0.271 3.783 ( -0.022 0.000 -0.000) 0.022 4.074 ( -4.342 0.000 -0.000) 4.342 4.387 ( -3.106 0.000 -0.000) 3.106 4.885 ( 0.604 -0.000 0.000) 0.604 5.034 ( -0.256 0.000 -0.000) 0.256 6.062 ( -0.006 0.000 -0.000) 0.006 6.291 ( 0.235 -0.000 0.000) 0.235 6.419 ( -0.659 0.000 -0.000) 0.659 6.548 ( 0.823 -0.000 0.000) 0.823 7.483 ( 0.306 -0.000 0.000) 0.306 7.867 ( -0.528 0.000 -0.000) 0.528 8.073 ( 0.829 -0.000 0.000) 0.829 ======================= Grid point 36 (33/92) ======================= q-point: (-0.07 0.32 -0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.694 ( 6.591 -14.996 7.515) 18.022 0.907 ( 14.449 -8.727 7.494) 18.469 1.671 ( 4.581 0.281 33.891) 34.200 1.780 ( -0.628 8.214 3.688) 9.026 1.908 ( 2.615 1.596 -0.450) 3.097 1.950 ( 0.585 -0.405 -2.550) 2.647 2.155 ( 0.718 -0.303 -3.548) 3.632 2.257 ( -3.344 0.958 -7.281) 8.070 2.395 ( -0.098 2.982 -6.685) 7.321 2.453 ( -1.836 -1.782 5.395) 5.971 2.640 ( -1.040 -4.780 1.193) 5.035 2.774 ( -1.376 3.275 0.483) 3.585 2.871 ( -5.362 0.611 -0.942) 5.479 2.983 ( -1.225 -0.882 1.651) 2.237 3.068 ( 4.917 4.570 4.408) 8.031 3.201 ( -0.785 -0.941 2.746) 3.007 3.332 ( 1.165 -1.582 -0.033) 1.966 3.603 ( -0.261 -3.943 0.352) 3.967 3.760 ( 0.373 -0.664 -1.259) 1.471 3.860 ( 1.722 2.686 -2.114) 3.827 3.994 ( -3.682 -0.316 -5.653) 6.754 4.358 ( 2.673 0.948 -17.673) 17.899 5.401 ( -0.541 -0.294 10.181) 10.200 5.965 ( -0.251 0.541 -3.968) 4.013 6.352 ( 0.400 -0.131 3.155) 3.183 6.457 ( 0.492 0.745 2.007) 2.196 7.422 ( -5.706 3.483 10.371) 12.339 7.565 ( -0.401 6.591 7.635) 10.094 7.834 ( -0.863 -3.432 -4.410) 5.655 7.967 ( 0.071 -2.018 -5.674) 6.023 ======================= Grid point 37 (34/92) ======================= q-point: (-0.07 -0.43 0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.154 ( 5.312 -5.150 -3.913) 8.370 1.154 ( 5.312 5.150 3.913) 8.370 1.806 ( 1.512 1.687 -4.365) 4.917 1.806 ( 1.512 -1.687 4.365) 4.917 1.920 ( -0.923 -4.691 -3.251) 5.782 1.920 ( -0.923 4.691 3.251) 5.782 2.096 ( 2.069 2.425 -3.147) 4.480 2.096 ( 2.069 -2.425 3.147) 4.480 2.512 ( -1.465 0.818 -5.979) 6.210 2.512 ( -1.465 -0.818 5.979) 6.210 2.858 ( -2.501 -7.274 -2.125) 7.980 2.858 ( -2.501 7.274 2.125) 7.980 3.026 ( -0.842 -1.999 -1.052) 2.411 3.026 ( -0.842 1.999 1.052) 2.411 3.208 ( -1.241 -0.083 -22.611) 22.645 3.208 ( -1.241 0.083 22.611) 22.645 3.331 ( -0.030 -0.265 -2.178) 2.194 3.331 ( -0.030 0.265 2.178) 2.194 3.767 ( 0.741 -3.148 -0.004) 3.234 3.767 ( 0.741 3.148 0.004) 3.234 3.883 ( 1.552 -0.304 -1.865) 2.446 3.883 ( 1.552 0.304 1.865) 2.446 5.751 ( -0.489 0.516 -7.141) 7.177 5.751 ( -0.489 -0.516 7.141) 7.177 6.478 ( 0.782 0.897 -1.380) 1.822 6.478 ( 0.782 -0.897 1.380) 1.822 7.619 ( 1.133 -1.381 -3.791) 4.190 7.619 ( 1.133 1.381 3.791) 4.190 7.807 ( -2.169 -4.646 -5.116) 7.243 7.807 ( -2.169 4.646 5.116) 7.243 ======================= Grid point 41 (35/92) ======================= q-point: (-0.08 0.21 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.712 ( 16.990 0.000 2.862) 17.230 0.972 ( 12.872 0.000 19.573) 23.426 1.347 ( 19.476 0.000 11.101) 22.418 1.817 ( -1.044 -0.000 2.327) 2.550 1.950 ( 0.118 0.000 0.445) 0.461 1.990 ( -2.103 -0.000 0.332) 2.129 2.022 ( -8.537 -0.000 6.633) 10.811 2.286 ( -2.652 -0.000 -1.091) 2.868 2.363 ( 2.359 0.000 -6.379) 6.802 2.522 ( -0.327 -0.000 -4.380) 4.393 2.644 ( -2.252 -0.000 3.006) 3.756 2.707 ( 2.634 0.000 -2.716) 3.783 2.901 ( 1.203 0.000 1.502) 1.924 2.945 ( -2.480 -0.000 -6.239) 6.714 3.119 ( 5.403 0.000 6.515) 8.464 3.138 ( -2.491 -0.000 1.955) 3.167 3.321 ( -0.344 -0.000 0.619) 0.708 3.524 ( -1.338 -0.000 0.656) 1.490 3.790 ( 1.241 0.000 -0.126) 1.247 3.947 ( -5.281 -0.000 -1.894) 5.610 4.107 ( 1.064 -0.000 -13.098) 13.142 4.702 ( 0.881 -0.000 -13.807) 13.835 5.189 ( -0.356 0.000 10.366) 10.372 6.028 ( -0.343 -0.000 -2.742) 2.763 6.313 ( 0.284 0.000 1.709) 1.732 6.433 ( -0.375 0.000 1.739) 1.779 6.902 ( -9.020 -0.000 25.188) 26.754 7.518 ( 0.174 0.000 2.918) 2.924 7.843 ( 0.142 -0.000 -1.344) 1.352 8.059 ( 1.172 -0.000 -3.831) 4.006 ======================= Grid point 42 (36/92) ======================= q-point: (-0.08 0.46 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( 11.131 -6.817 8.414) 15.529 1.310 ( 11.635 -2.308 5.174) 12.941 1.797 ( 0.612 2.370 -1.125) 2.694 1.885 ( -1.153 -0.609 -3.349) 3.594 1.942 ( -3.080 3.334 -4.323) 6.268 2.007 ( 2.831 3.145 2.766) 5.055 2.135 ( -0.155 1.010 -3.610) 3.752 2.236 ( -0.061 3.180 2.768) 4.216 2.346 ( -0.501 -2.399 6.186) 6.654 2.531 ( -2.825 -2.046 0.510) 3.525 2.633 ( -0.021 -5.943 5.455) 8.067 2.768 ( 1.603 0.369 5.526) 5.766 2.817 ( -5.250 -0.598 4.994) 7.270 2.981 ( -0.585 2.257 1.993) 3.068 3.150 ( -1.079 6.465 -0.370) 6.565 3.250 ( 0.762 -0.156 3.514) 3.599 3.360 ( 1.563 -1.195 -1.070) 2.240 3.480 ( -4.539 -2.332 -9.175) 10.499 3.728 ( 0.364 -1.977 -1.991) 2.829 3.843 ( -0.281 -1.018 -2.909) 3.095 3.878 ( 1.317 1.132 -0.133) 1.742 4.118 ( 2.353 1.528 -13.098) 13.396 5.574 ( -0.562 -0.225 9.250) 9.269 5.868 ( -0.521 0.320 -5.460) 5.494 6.433 ( 0.838 -0.303 3.652) 3.759 6.510 ( 0.728 0.573 1.484) 1.750 7.520 ( -3.556 1.496 9.976) 10.696 7.667 ( -0.350 3.166 4.336) 5.381 7.761 ( 0.498 -1.891 -3.093) 3.659 7.832 ( -0.610 -1.943 -7.720) 7.984 ======================= Grid point 43 (37/92) ======================= q-point: (-0.08 -0.29 0.58) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.175 ( 8.026 4.999 -6.982) 11.754 1.349 ( 9.485 2.258 -0.669) 9.773 1.753 ( 0.691 -2.806 -4.562) 5.400 1.856 ( -1.520 -2.855 1.314) 3.491 1.931 ( 2.354 -3.136 2.534) 4.669 1.950 ( -1.823 4.248 3.364) 5.717 2.142 ( 0.838 0.251 2.341) 2.499 2.179 ( 0.699 -2.088 -1.712) 2.789 2.360 ( -0.907 -1.124 -6.853) 7.003 2.550 ( -1.683 0.358 2.415) 2.965 2.683 ( -0.126 -0.588 -11.052) 11.069 2.804 ( -2.169 -0.409 -7.501) 7.819 2.867 ( -0.464 7.059 -0.075) 7.075 2.967 ( -1.705 -1.104 -1.798) 2.712 3.027 ( -0.953 -2.223 0.602) 2.493 3.255 ( 0.018 0.044 -3.855) 3.855 3.361 ( 0.515 -0.846 2.360) 2.560 3.524 ( -4.927 1.747 10.567) 11.790 3.782 ( 1.556 2.489 -0.474) 2.973 3.802 ( 1.442 -3.189 0.400) 3.523 3.885 ( -0.196 -0.101 1.467) 1.483 4.085 ( 2.783 -1.549 13.829) 14.191 5.580 ( -0.668 0.380 -9.134) 9.166 5.861 ( -0.299 -0.345 5.370) 5.389 6.440 ( 0.662 0.424 -3.930) 4.008 6.496 ( 1.010 -0.820 -1.535) 2.012 7.475 ( -3.343 -3.233 -11.783) 12.668 7.616 ( 1.597 -2.022 -4.347) 5.053 7.795 ( 0.463 1.740 4.748) 5.078 7.876 ( -2.008 2.501 6.777) 7.498 ======================= Grid point 44 (38/92) ======================= q-point: (-0.09 -0.16 0.59) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.212 ( 4.764 3.954 -3.761) 7.244 1.519 ( 9.388 1.654 -1.482) 9.647 1.653 ( -1.194 -3.770 -4.538) 6.019 1.824 ( -4.709 -0.271 -22.083) 22.581 1.885 ( 1.993 -2.766 0.974) 3.546 1.966 ( -2.872 3.350 0.934) 4.511 2.008 ( 2.603 -1.219 -5.210) 5.950 2.158 ( -2.748 0.627 5.321) 6.021 2.345 ( 0.273 -2.400 4.520) 5.124 2.559 ( -1.053 0.245 -2.525) 2.747 2.644 ( 3.897 1.082 1.981) 4.504 2.737 ( -1.859 0.513 5.857) 6.166 2.866 ( 0.923 3.169 -3.223) 4.614 2.916 ( -1.004 -0.659 0.394) 1.264 3.015 ( -0.835 -1.572 0.158) 1.787 3.175 ( 0.290 -0.005 -4.845) 4.853 3.409 ( 1.333 -0.762 -0.213) 1.550 3.540 ( -3.571 1.119 3.309) 4.996 3.794 ( 0.782 -0.267 -1.036) 1.325 3.857 ( 0.500 -1.330 3.532) 3.807 3.923 ( -0.499 0.546 3.046) 3.134 4.423 ( 0.811 -0.361 15.818) 15.843 5.389 ( -0.240 0.171 -9.700) 9.704 5.946 ( -0.096 -0.170 4.012) 4.017 6.371 ( 0.202 0.021 -3.853) 3.858 6.464 ( 0.314 -0.341 -3.037) 3.072 7.114 ( -2.036 -1.456 -17.950) 18.123 7.566 ( 0.707 -0.328 -3.719) 3.800 7.864 ( -0.151 0.728 1.738) 1.891 7.989 ( -0.362 0.664 7.051) 7.092 ======================= Grid point 45 (39/92) ======================= q-point: (-0.09 0.09 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.924 ( 7.048 0.831 -0.000) 7.097 1.070 ( 12.782 4.057 -0.000) 13.410 1.606 ( -0.905 -5.298 0.000) 5.375 1.739 ( 3.450 3.391 -0.000) 4.838 1.794 ( -2.910 -0.007 0.000) 2.910 1.897 ( -2.319 -0.734 0.000) 2.433 2.005 ( 2.610 -2.055 0.000) 3.322 2.282 ( -2.394 2.115 -0.000) 3.194 2.443 ( -1.976 4.623 -0.000) 5.028 2.581 ( 1.026 0.259 -0.000) 1.058 2.701 ( 6.225 -0.717 0.000) 6.267 2.781 ( 1.451 1.527 -0.000) 2.107 2.856 ( 0.028 -5.077 0.000) 5.077 2.928 ( -2.582 -3.202 0.000) 4.114 3.016 ( -2.508 -2.135 0.000) 3.294 3.139 ( 2.109 1.157 -0.000) 2.406 3.311 ( -0.446 1.263 -0.000) 1.339 3.542 ( -0.361 2.749 -0.000) 2.773 3.785 ( 0.311 -1.255 0.000) 1.293 3.926 ( -3.463 5.139 -0.000) 6.197 4.129 ( -3.030 -6.347 0.000) 7.033 4.908 ( -0.102 0.448 -0.000) 0.460 5.029 ( 0.079 0.131 -0.000) 0.153 6.050 ( -0.315 -0.270 0.000) 0.415 6.295 ( -0.042 -0.201 0.000) 0.206 6.390 ( -0.473 0.071 -0.000) 0.478 6.582 ( 0.458 -0.038 0.000) 0.460 7.489 ( 0.279 -0.451 0.000) 0.530 7.869 ( -0.041 1.064 -0.000) 1.065 8.129 ( 1.024 0.328 -0.000) 1.075 ======================= Grid point 46 (40/92) ======================= q-point: (-0.09 0.34 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 143 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.128 ( 14.574 0.000 5.628) 15.623 1.415 ( 6.817 0.000 0.201) 6.820 1.798 ( -3.515 0.000 18.340) 18.674 1.801 ( -5.010 -0.000 2.841) 5.760 1.965 ( -5.184 -0.000 4.501) 6.865 2.009 ( 0.004 0.000 5.028) 5.028 2.027 ( 6.278 0.000 1.499) 6.455 2.200 ( -1.845 -0.000 -9.311) 9.492 2.242 ( -3.177 -0.000 3.275) 4.562 2.479 ( 3.470 0.000 -3.247) 4.752 2.636 ( -1.511 -0.000 -0.523) 1.599 2.713 ( 3.325 0.000 -3.750) 5.012 2.772 ( -2.129 -0.000 -4.481) 4.961 3.002 ( 2.227 0.000 4.044) 4.617 3.129 ( -1.364 -0.000 2.338) 2.707 3.286 ( 0.389 0.000 3.001) 3.026 3.323 ( -0.317 -0.000 0.167) 0.358 3.474 ( -0.967 -0.000 -2.174) 2.379 3.802 ( 1.420 0.000 -2.905) 3.234 3.824 ( -3.176 -0.000 -1.628) 3.569 3.949 ( 0.047 -0.000 -4.116) 4.117 4.437 ( 0.135 -0.000 -15.170) 15.171 5.380 ( 0.057 0.000 9.992) 9.992 5.952 ( -0.479 -0.000 -4.156) 4.183 6.370 ( 0.266 0.000 3.685) 3.694 6.473 ( -0.412 0.000 2.966) 2.995 7.147 ( -5.594 0.000 17.782) 18.641 7.588 ( -0.540 0.000 4.220) 4.255 7.835 ( 1.805 0.000 -1.743) 2.509 7.976 ( 1.242 -0.000 -7.190) 7.297 ======================= Grid point 47 (41/92) ======================= q-point: (-0.09 0.59 -0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.391 ( 8.902 -3.104 3.246) 9.971 1.496 ( -0.045 0.206 -0.630) 0.664 1.789 ( 1.691 -0.234 -1.241) 2.110 1.828 ( -0.756 0.025 -1.929) 2.072 1.860 ( 2.852 0.989 1.075) 3.204 1.963 ( -5.592 5.578 -0.060) 7.899 2.169 ( 3.584 -0.822 -0.345) 3.693 2.237 ( -1.829 2.414 -0.629) 3.093 2.378 ( 0.686 -2.878 -0.626) 3.024 2.435 ( -3.340 -0.156 1.355) 3.608 2.679 ( 2.695 -5.567 -2.438) 6.648 2.758 ( -4.693 -2.957 2.670) 6.156 3.017 ( 2.217 3.777 -2.706) 5.148 3.065 ( -1.976 3.543 4.508) 6.065 3.151 ( -0.747 1.031 9.754) 9.837 3.158 ( -1.285 1.036 -11.966) 12.079 3.332 ( 0.713 0.567 -1.611) 1.851 3.342 ( -0.206 0.277 2.636) 2.659 3.745 ( 1.964 -4.799 1.023) 5.286 3.783 ( -1.611 -4.422 -1.170) 4.849 3.943 ( 1.862 3.000 0.760) 3.611 3.966 ( -0.314 2.360 -1.496) 2.812 5.730 ( -0.036 -0.080 6.280) 6.280 5.734 ( -0.418 0.043 -6.259) 6.273 6.507 ( 0.827 -0.152 1.731) 1.925 6.516 ( -0.020 0.224 -1.868) 1.881 7.626 ( 0.857 -0.811 -10.661) 10.726 7.658 ( -1.801 0.530 10.073) 10.246 7.722 ( 1.501 -0.521 -4.007) 4.311 7.754 ( -1.715 0.820 4.337) 4.735 ======================= Grid point 48 (42/92) ======================= q-point: (-0.10 -0.28 -0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.271 ( -9.536 -1.676 -7.274) 12.110 1.484 ( -3.888 -4.085 -1.997) 5.982 1.798 ( 1.408 2.420 -1.592) 3.221 1.880 ( -1.379 1.605 1.634) 2.674 1.883 ( 2.064 3.319 5.034) 6.374 2.029 ( 1.653 2.129 5.773) 6.371 2.117 ( -0.314 -0.468 -4.686) 4.719 2.207 ( 2.923 0.775 -6.936) 7.566 2.333 ( 0.246 0.547 -1.579) 1.689 2.503 ( -0.078 -4.988 3.231) 5.943 2.648 ( 0.184 -0.976 -4.267) 4.381 2.746 ( 0.367 -5.797 -3.441) 6.752 2.788 ( -0.169 -0.200 -7.389) 7.394 2.996 ( -1.891 5.292 -2.555) 6.173 3.119 ( 1.523 5.904 0.387) 6.109 3.264 ( -0.393 0.539 -3.096) 3.167 3.368 ( 2.254 -3.080 3.824) 5.403 3.416 ( -0.395 0.411 6.342) 6.367 3.740 ( -0.617 -2.510 1.256) 2.874 3.833 ( 0.741 -3.623 2.912) 4.707 3.900 ( -0.544 2.843 -1.016) 3.068 4.145 ( -0.273 1.368 13.543) 13.615 5.567 ( 0.081 -0.166 -9.272) 9.274 5.859 ( 0.332 0.110 5.561) 5.572 6.448 ( -0.544 -0.103 -4.037) 4.074 6.518 ( 0.034 0.259 -1.569) 1.590 7.436 ( 3.669 0.605 -13.337) 13.845 7.662 ( 0.484 1.091 -4.545) 4.699 7.792 ( -2.066 -0.898 4.297) 4.852 7.827 ( -0.126 -0.526 8.293) 8.311 ======================= Grid point 50 (43/92) ======================= q-point: (-0.10 0.22 -0.65) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.228 ( -5.286 -2.000 17.640) 18.523 1.293 ( 4.479 -3.687 7.960) 9.850 1.529 ( -4.961 0.197 3.535) 6.095 1.592 ( -4.341 4.868 -3.767) 7.532 1.839 ( 0.586 0.339 2.200) 2.302 1.885 ( -2.080 1.283 3.522) 4.287 2.109 ( 4.398 -5.312 -0.907) 6.956 2.243 ( 1.125 0.911 -3.009) 3.339 2.356 ( -3.868 4.987 -4.255) 7.611 2.560 ( 2.696 -0.814 -3.142) 4.219 2.749 ( 0.224 -1.792 -5.215) 5.519 2.817 ( 1.165 2.627 0.632) 2.942 2.841 ( -0.164 -0.410 -2.166) 2.211 2.899 ( -0.072 -3.165 2.819) 4.239 3.030 ( 0.263 -1.750 3.073) 3.546 3.147 ( -0.860 -3.784 1.469) 4.149 3.342 ( -0.691 2.876 2.769) 4.052 3.569 ( 3.916 1.595 -1.190) 4.393 3.756 ( -3.075 0.899 0.467) 3.238 3.875 ( -0.712 2.656 -1.007) 2.928 4.032 ( 0.211 -2.008 -5.528) 5.885 4.704 ( -0.789 0.101 -13.728) 13.751 5.198 ( 0.487 0.243 10.252) 10.266 6.011 ( -0.254 -0.002 -2.940) 2.951 6.311 ( -0.362 0.048 2.180) 2.210 6.405 ( -0.581 0.242 2.234) 2.321 6.755 ( -0.159 0.390 15.558) 15.563 7.509 ( -0.720 -0.238 2.262) 2.386 7.886 ( 1.682 0.048 -0.230) 1.699 8.109 ( 0.919 -0.492 -3.992) 4.126 ======================= Grid point 52 (44/92) ======================= q-point: (-0.10 0.47 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.365 ( -7.737 -0.000 0.700) 7.769 1.460 ( 6.279 0.000 4.188) 7.547 1.755 ( -5.081 -0.000 4.294) 6.652 1.833 ( -2.751 -0.000 -2.856) 3.966 1.930 ( -5.330 -0.000 -5.510) 7.666 2.038 ( 5.151 0.000 -0.300) 5.160 2.145 ( -0.686 -0.000 1.604) 1.744 2.189 ( 4.765 0.000 4.861) 6.807 2.304 ( -4.181 -0.000 6.382) 7.630 2.505 ( 3.985 0.000 -3.472) 5.285 2.587 ( -1.650 -0.000 -0.359) 1.689 2.732 ( 1.638 0.000 5.878) 6.102 2.785 ( 1.068 0.000 5.820) 5.917 3.095 ( -0.183 0.000 3.102) 3.108 3.175 ( 1.061 0.000 0.918) 1.403 3.266 ( 0.423 -0.000 -2.982) 3.012 3.320 ( 0.129 0.000 0.370) 0.392 3.438 ( 1.999 0.000 -4.494) 4.919 3.731 ( -2.750 -0.000 -2.612) 3.793 3.757 ( 1.748 0.000 -3.283) 3.719 3.930 ( -0.565 -0.000 1.269) 1.390 4.136 ( -2.406 -0.000 -12.691) 12.917 5.572 ( 0.649 0.000 9.227) 9.249 5.854 ( -0.132 -0.000 -5.492) 5.493 6.455 ( 0.073 0.000 4.330) 4.330 6.505 ( -1.181 -0.000 1.623) 2.007 7.381 ( -1.240 0.000 14.045) 14.099 7.639 ( -2.161 -0.000 3.895) 4.454 7.827 ( 0.813 -0.000 -4.174) 4.252 7.857 ( 3.337 0.000 -7.942) 8.615 ======================= Grid point 53 (45/92) ======================= q-point: (-0.11 -0.39 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 143 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.124 ( -12.085 -0.000 -5.309) 13.200 1.409 ( -8.695 -0.000 -5.965) 10.544 1.780 ( 0.740 0.000 0.674) 1.001 1.787 ( -0.737 0.000 5.177) 5.229 1.864 ( 0.333 0.000 4.631) 4.643 2.069 ( -2.188 -0.000 -0.701) 2.297 2.166 ( 1.039 0.000 -0.659) 1.230 2.242 ( -2.318 -0.000 0.474) 2.366 2.415 ( 6.879 0.000 4.531) 8.237 2.480 ( 1.188 -0.000 -4.053) 4.224 2.568 ( -0.377 -0.000 0.313) 0.490 2.859 ( 6.666 0.000 -0.701) 6.703 3.035 ( -0.989 0.000 5.591) 5.678 3.090 ( -1.005 -0.000 -11.197) 11.242 3.200 ( 3.647 0.000 -5.079) 6.253 3.226 ( 2.071 0.000 10.928) 11.122 3.330 ( -0.847 -0.000 -4.342) 4.424 3.333 ( -0.933 -0.000 -0.266) 0.970 3.659 ( -1.092 -0.000 1.439) 1.806 3.770 ( 1.301 0.000 0.848) 1.553 3.922 ( -3.519 -0.000 -3.090) 4.683 3.967 ( -1.420 0.000 5.060) 5.256 5.734 ( 0.365 -0.000 -7.436) 7.445 5.749 ( 0.900 0.000 7.373) 7.428 6.480 ( -1.335 -0.000 -1.350) 1.899 6.513 ( -0.592 -0.000 1.848) 1.941 7.607 ( -0.204 0.000 9.040) 9.042 7.666 ( -2.109 -0.000 5.668) 6.048 7.698 ( 0.498 -0.000 -8.029) 8.044 7.831 ( 4.389 0.000 -5.480) 7.021 ======================= Grid point 54 (46/92) ======================= q-point: (-0.11 -0.14 -0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( -12.202 -8.471 -6.198) 16.095 1.213 ( -14.327 -4.076 -5.254) 15.794 1.774 ( -0.165 6.297 -5.300) 8.232 1.793 ( -5.714 0.991 -23.916) 24.609 1.947 ( 1.239 -0.468 2.959) 3.242 1.966 ( -2.862 1.119 -1.784) 3.553 2.076 ( 7.194 2.795 -0.218) 7.721 2.206 ( 1.623 0.753 3.099) 3.579 2.386 ( 1.636 -0.408 4.863) 5.147 2.458 ( -2.006 -7.275 0.494) 7.562 2.623 ( -0.064 2.132 -0.371) 2.165 2.748 ( 2.895 -2.444 -1.677) 4.143 2.791 ( 0.108 1.465 3.212) 3.532 2.950 ( 1.475 0.105 -0.803) 1.683 3.140 ( -0.655 6.314 -1.674) 6.565 3.179 ( -0.044 0.439 -3.915) 3.939 3.364 ( -1.707 -2.018 -0.680) 2.729 3.569 ( 3.142 -3.924 1.470) 5.237 3.770 ( -0.588 0.096 1.419) 1.539 3.896 ( -1.411 2.583 3.741) 4.760 3.925 ( 2.573 -1.346 4.252) 5.149 4.408 ( -1.939 0.790 16.006) 16.143 5.389 ( 0.512 -0.397 -9.966) 9.988 5.958 ( 0.402 0.410 4.076) 4.116 6.362 ( -0.500 -0.080 -3.422) 3.459 6.467 ( -0.412 0.617 -2.513) 2.620 7.269 ( 7.839 3.310 -17.003) 19.013 7.571 ( -0.588 2.207 -4.671) 5.199 7.829 ( -0.411 -2.331 3.136) 3.929 7.970 ( -0.234 -1.338 6.478) 6.619 ======================= Grid point 55 (47/92) ======================= q-point: (-0.11 0.11 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 131 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.742 ( -12.356 -2.374 0.000) 12.582 1.012 ( -9.225 -11.070 0.000) 14.410 1.390 ( -10.985 0.556 0.000) 10.999 1.606 ( -5.474 1.307 -0.000) 5.628 1.815 ( -0.944 2.744 -0.000) 2.902 1.970 ( 7.416 -0.262 -0.000) 7.421 2.051 ( -0.197 -3.862 0.000) 3.867 2.329 ( 0.065 0.971 -0.000) 0.973 2.424 ( -2.548 8.257 -0.000) 8.641 2.609 ( 0.973 -2.016 0.000) 2.238 2.715 ( 1.025 -9.980 0.000) 10.033 2.757 ( -3.125 -0.837 0.000) 3.235 2.842 ( 3.288 -0.947 0.000) 3.421 2.870 ( -0.543 4.246 -0.000) 4.281 3.033 ( 2.387 1.120 -0.000) 2.636 3.100 ( -3.171 -0.390 0.000) 3.195 3.322 ( -0.006 0.643 -0.000) 0.643 3.646 ( 2.472 -3.752 0.000) 4.493 3.734 ( -0.890 2.837 -0.000) 2.974 3.946 ( -3.232 4.981 -0.000) 5.938 4.140 ( 6.957 1.476 -0.000) 7.112 4.895 ( -1.178 1.064 -0.000) 1.587 5.044 ( 0.661 -0.664 0.000) 0.937 6.047 ( 0.075 0.438 -0.000) 0.444 6.284 ( -0.469 0.446 -0.000) 0.647 6.391 ( 0.179 0.704 -0.000) 0.726 6.574 ( -0.550 -0.403 0.000) 0.682 7.464 ( -1.365 0.053 0.000) 1.366 7.927 ( 2.887 -1.324 0.000) 3.176 8.134 ( -0.273 -1.505 0.000) 1.529 ======================= Grid point 56 (48/92) ======================= q-point: (-0.11 0.36 -0.64) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.140 ( -10.534 -1.782 2.325) 10.934 1.408 ( -4.296 -4.954 1.784) 6.795 1.582 ( -0.667 2.832 5.512) 6.233 1.740 ( -4.971 0.371 19.262) 19.896 1.875 ( -4.915 2.104 1.569) 5.572 1.988 ( 7.579 1.325 4.580) 8.954 2.136 ( 1.086 -7.097 -0.747) 7.218 2.182 ( -3.469 5.556 -4.039) 7.696 2.232 ( 2.762 0.674 -0.315) 2.860 2.566 ( -0.174 -0.285 -1.372) 1.412 2.609 ( -1.949 -0.413 -2.776) 3.416 2.771 ( 2.768 2.044 -5.027) 6.092 2.856 ( 1.294 4.207 1.103) 4.538 2.990 ( 1.255 -5.270 3.173) 6.279 3.090 ( 0.034 -5.462 1.301) 5.615 3.195 ( 0.208 -3.204 4.316) 5.380 3.357 ( -0.475 2.182 0.248) 2.247 3.630 ( 4.668 3.475 -2.297) 6.257 3.713 ( -2.038 2.099 0.379) 2.950 3.841 ( -0.806 -1.143 -0.642) 1.539 3.937 ( 0.680 0.620 -5.343) 5.422 4.372 ( -3.064 0.696 -17.097) 17.383 5.405 ( 0.859 -0.249 9.934) 9.974 5.942 ( -0.038 0.285 -3.886) 3.897 6.364 ( -0.427 -0.024 4.089) 4.112 6.438 ( -1.047 0.611 2.631) 2.897 7.114 ( 2.352 3.044 17.903) 18.311 7.532 ( -1.977 0.102 2.820) 3.445 7.899 ( 1.343 -1.027 -2.654) 3.147 8.032 ( 1.475 -1.283 -5.773) 6.095 ======================= Grid point 57 (49/92) ======================= q-point: (-0.12 0.49 -0.63) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.012 ( -6.606 2.887 2.358) 7.585 1.322 ( -3.818 -4.373 -3.343) 6.699 1.678 ( -1.327 2.359 6.460) 7.004 1.764 ( -3.169 1.123 1.443) 3.658 1.889 ( 3.159 2.802 -1.049) 4.351 2.059 ( -3.532 2.400 -1.258) 4.451 2.120 ( -0.684 -5.432 1.762) 5.751 2.133 ( -0.580 -3.904 -4.134) 5.716 2.380 ( 2.329 0.033 8.066) 8.396 2.593 ( 2.500 0.768 -4.037) 4.809 2.685 ( 0.478 -0.120 13.997) 14.005 2.756 ( 0.330 6.900 5.513) 8.838 2.936 ( 2.489 0.560 2.724) 3.732 3.058 ( 1.085 -6.584 0.916) 6.735 3.092 ( -0.523 -4.475 0.493) 4.533 3.281 ( 1.277 -0.949 1.967) 2.530 3.339 ( -0.550 0.878 -1.017) 1.452 3.640 ( 4.139 -0.628 -12.321) 13.012 3.672 ( -0.048 5.772 0.900) 5.842 3.814 ( -0.669 -1.643 -1.400) 2.260 3.871 ( -0.645 0.264 -1.676) 1.815 3.967 ( -5.124 2.226 -11.694) 12.960 5.607 ( 0.817 -0.599 9.053) 9.109 5.859 ( 0.138 0.308 -5.025) 5.036 6.436 ( -0.511 -0.378 4.001) 4.051 6.457 ( -0.960 0.804 1.502) 1.956 7.462 ( 2.231 3.692 11.936) 12.692 7.543 ( -2.110 1.126 3.593) 4.316 7.820 ( -0.098 -1.184 -6.270) 6.381 7.975 ( 2.127 -2.499 -4.433) 5.515 ======================= Grid point 58 (50/92) ======================= q-point: (-0.12 -0.26 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.714 ( -10.188 -0.000 -11.976) 15.723 1.029 ( -11.226 -0.000 -10.384) 15.292 1.841 ( 1.049 0.000 2.026) 2.282 1.874 ( -0.063 0.000 4.225) 4.226 1.974 ( -1.491 -0.000 -2.895) 3.256 2.044 ( 2.520 0.000 8.951) 9.299 2.104 ( -5.361 -0.000 2.628) 5.971 2.285 ( -1.527 -0.000 -20.224) 20.282 2.328 ( 2.679 0.000 3.430) 4.352 2.546 ( 1.255 -0.000 -4.229) 4.412 2.615 ( 4.345 0.000 -4.164) 6.018 2.765 ( -0.838 -0.000 -0.607) 1.035 2.944 ( 4.900 0.000 -4.416) 6.596 3.014 ( 1.572 0.000 -1.606) 2.247 3.225 ( -4.479 -0.000 -4.984) 6.701 3.226 ( 1.136 0.000 -1.899) 2.213 3.292 ( -0.597 -0.000 0.832) 1.024 3.529 ( 2.332 0.000 6.397) 6.808 3.704 ( -0.190 0.000 2.936) 2.942 3.850 ( -1.939 -0.000 1.185) 2.272 3.878 ( 3.666 0.000 7.349) 8.212 4.065 ( -4.163 -0.000 11.692) 12.411 5.585 ( 0.608 -0.000 -9.164) 9.184 5.883 ( 0.486 0.000 5.213) 5.236 6.413 ( -0.675 -0.000 -3.141) 3.213 6.500 ( -0.712 -0.000 -1.336) 1.514 7.567 ( 0.347 -0.000 -6.203) 6.213 7.682 ( -1.623 0.000 5.329) 5.570 7.813 ( 4.713 0.000 -6.548) 8.068 7.815 ( 0.253 0.000 7.711) 7.715 ======================= Grid point 60 (51/92) ======================= q-point: (-0.12 0.24 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.757 ( -9.323 -7.024 7.973) 14.136 0.957 ( -6.576 -6.539 26.225) 27.816 1.235 ( -5.851 -13.371 3.517) 15.013 1.529 ( -3.380 6.285 3.577) 7.982 1.849 ( -1.303 5.092 3.054) 6.079 1.999 ( -2.547 -1.908 -0.558) 3.231 2.152 ( 7.244 0.599 2.507) 7.689 2.269 ( -0.387 -0.964 -1.915) 2.179 2.378 ( -0.815 9.761 -3.374) 10.360 2.545 ( -4.381 -0.571 -6.167) 7.586 2.682 ( 3.951 -3.105 -0.794) 5.087 2.801 ( 0.786 -8.328 3.291) 8.989 2.877 ( 1.092 0.805 2.592) 2.926 2.931 ( 0.640 2.855 -0.306) 2.941 2.996 ( -2.111 -0.453 -1.888) 2.868 3.134 ( 2.205 0.399 4.004) 4.588 3.336 ( -0.685 0.584 1.095) 1.418 3.662 ( -1.293 -2.550 1.519) 3.237 3.759 ( 1.778 1.093 0.129) 2.092 3.841 ( -3.239 2.570 -2.094) 4.635 4.147 ( 3.587 1.349 -9.662) 10.394 4.658 ( -1.469 1.027 -15.258) 15.363 5.212 ( 0.121 -0.493 10.445) 10.457 6.017 ( 0.081 0.662 -2.718) 2.799 6.299 ( -0.276 0.421 2.163) 2.221 6.407 ( -0.132 1.176 1.144) 1.646 6.878 ( 3.625 7.079 24.741) 25.987 7.451 ( -1.650 -0.150 1.880) 2.506 7.965 ( 2.663 -1.817 -3.080) 4.459 8.093 ( -0.436 -2.050 -3.156) 3.789 ======================= Grid point 61 (52/92) ======================= q-point: (-0.12 0.38 -0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.801 ( 0.000 -5.315 8.938) 10.399 1.115 ( 0.000 -19.503 0.078) 19.503 1.613 ( 0.000 0.614 31.925) 31.931 1.617 ( -0.000 8.334 7.431) 11.166 1.804 ( -0.000 4.320 -3.285) 5.427 1.987 ( 0.000 -4.631 0.688) 4.682 2.201 ( 0.000 -3.475 0.690) 3.543 2.251 ( -0.000 7.097 -9.078) 11.523 2.299 ( -0.000 2.113 -8.429) 8.690 2.424 ( 0.000 2.267 8.801) 9.089 2.736 ( -0.000 0.592 -2.953) 3.012 2.862 ( 0.000 -10.820 1.383) 10.908 2.894 ( -0.000 5.867 0.929) 5.940 2.929 ( -0.000 2.003 1.598) 2.562 2.999 ( 0.000 -1.377 3.008) 3.308 3.241 ( 0.000 -1.419 3.800) 4.057 3.334 ( -0.000 0.312 0.127) 0.337 3.671 ( 0.000 -2.282 0.816) 2.424 3.771 ( 0.000 -0.615 -0.687) 0.922 3.796 ( -0.000 1.577 -0.120) 1.582 4.018 ( -0.000 2.164 -6.882) 7.214 4.297 ( -0.000 1.738 -19.956) 20.032 5.415 ( 0.000 -0.608 10.350) 10.368 5.954 ( -0.000 0.765 -3.860) 3.935 6.351 ( 0.000 -0.125 3.460) 3.463 6.432 ( -0.000 1.166 1.838) 2.176 7.356 ( -0.000 10.908 17.487) 20.610 7.473 ( 0.000 0.035 2.653) 2.653 7.901 ( 0.000 -2.331 -5.675) 6.135 8.017 ( 0.000 -2.950 -4.256) 5.178 ======================= Grid point 62 (53/92) ======================= q-point: (-0.12 -0.37 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.934 ( -0.000 10.160 -3.809) 10.850 1.136 ( -0.000 0.351 -9.621) 9.628 1.760 ( 0.000 -0.795 3.317) 3.411 1.850 ( 0.000 -1.815 9.202) 9.379 1.898 ( -0.000 1.585 -1.708) 2.330 1.973 ( 0.000 -2.041 -1.913) 2.798 2.024 ( -0.000 1.894 -2.303) 2.982 2.189 ( 0.000 -8.769 3.846) 9.575 2.509 ( -0.000 0.496 -6.560) 6.579 2.558 ( 0.000 -1.405 7.870) 7.995 2.719 ( -0.000 9.231 -1.308) 9.323 3.005 ( 0.000 -3.669 -2.827) 4.632 3.032 ( -0.000 0.010 -0.051) 0.052 3.044 ( -0.000 -0.981 -5.177) 5.270 3.238 ( 0.000 -1.522 22.554) 22.605 3.243 ( -0.000 -2.414 -13.675) 13.887 3.306 ( -0.000 1.442 -0.128) 1.448 3.350 ( -0.000 -0.498 -7.032) 7.050 3.697 ( -0.000 3.777 1.282) 3.989 3.788 ( 0.000 -0.528 1.534) 1.623 3.817 ( -0.000 2.025 0.185) 2.034 3.903 ( 0.000 -1.615 2.230) 2.753 5.748 ( -0.000 0.240 -6.969) 6.973 5.769 ( 0.000 -0.636 6.940) 6.969 6.453 ( -0.000 0.726 -1.025) 1.256 6.485 ( 0.000 -0.622 1.514) 1.637 7.579 ( 0.000 1.143 4.271) 4.421 7.638 ( 0.000 -1.589 -0.816) 1.786 7.739 ( -0.000 4.157 2.717) 4.966 7.920 ( 0.000 -3.697 -4.438) 5.776 ======================= Grid point 63 (54/92) ======================= q-point: (-0.12 -0.12 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.326 ( -0.000 0.000 -14.033) 14.033 0.634 ( -0.000 0.000 -14.945) 14.945 1.625 ( -0.000 0.000 -38.852) 38.852 1.881 ( 0.000 -0.000 2.267) 2.267 1.913 ( -0.000 0.000 -3.976) 3.976 1.950 ( 0.000 -0.000 3.427) 3.427 2.105 ( 0.000 -0.000 4.616) 4.616 2.255 ( 0.000 -0.000 7.164) 7.164 2.443 ( 0.000 -0.000 5.859) 5.859 2.552 ( 0.000 -0.000 1.715) 1.715 2.554 ( -0.000 0.000 -2.453) 2.453 2.895 ( 0.000 -0.000 6.487) 6.487 2.932 ( -0.000 0.000 -4.299) 4.299 2.996 ( -0.000 0.000 -4.266) 4.266 3.008 ( -0.000 0.000 -7.690) 7.690 3.169 ( -0.000 0.000 -3.665) 3.665 3.306 ( 0.000 -0.000 0.873) 0.873 3.566 ( -0.000 0.000 -1.375) 1.375 3.744 ( 0.000 -0.000 1.921) 1.921 3.858 ( 0.000 -0.000 0.918) 0.918 4.043 ( 0.000 -0.000 3.479) 3.479 4.332 ( 0.000 -0.000 19.241) 19.241 5.406 ( -0.000 0.000 -10.320) 10.320 5.974 ( 0.000 -0.000 3.908) 3.908 6.346 ( -0.000 0.000 -2.900) 2.900 6.459 ( -0.000 0.000 -1.783) 1.783 7.477 ( -0.000 0.000 -4.134) 4.134 7.750 ( -0.000 0.000 -6.508) 6.508 7.770 ( 0.000 -0.000 5.015) 5.015 7.944 ( 0.000 -0.000 5.767) 5.767 ======================= Grid point 64 (55/92) ======================= q-point: (-0.12 0.13 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.171 ( 0.000 -8.761 0.000) 8.761 0.313 ( 0.000 -15.926 0.000) 15.926 0.650 ( 0.000 -33.440 0.000) 33.440 1.655 ( -0.000 12.130 -0.000) 12.130 1.879 ( -0.000 5.549 -0.000) 5.549 2.007 ( -0.000 2.077 -0.000) 2.077 2.118 ( 0.000 -4.803 0.000) 4.803 2.248 ( 0.000 -1.386 0.000) 1.386 2.498 ( 0.000 -13.414 0.000) 13.414 2.617 ( -0.000 10.124 -0.000) 10.124 2.631 ( -0.000 2.986 -0.000) 2.986 2.732 ( 0.000 -1.804 0.000) 1.804 2.781 ( -0.000 0.313 -0.000) 0.313 3.054 ( -0.000 2.850 -0.000) 2.850 3.057 ( 0.000 -2.123 0.000) 2.123 3.061 ( -0.000 1.424 -0.000) 1.424 3.332 ( 0.000 -0.571 0.000) 0.571 3.557 ( 0.000 -4.116 0.000) 4.116 3.786 ( 0.000 -0.182 0.000) 0.182 3.835 ( -0.000 2.335 -0.000) 2.335 4.435 ( -0.000 3.608 -0.000) 3.608 4.866 ( -0.000 1.109 -0.000) 1.109 5.044 ( 0.000 -0.732 0.000) 0.732 6.057 ( -0.000 0.411 -0.000) 0.411 6.283 ( -0.000 0.542 -0.000) 0.542 6.418 ( -0.000 0.872 -0.000) 0.872 6.544 ( 0.000 -0.582 0.000) 0.582 7.394 ( 0.000 -0.797 0.000) 0.797 8.044 ( 0.000 -0.170 0.000) 0.170 8.078 ( 0.000 -1.361 0.000) 1.361 ======================= Grid point 69 (56/92) ======================= q-point: (-0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.681 ( 14.278 -0.000 0.000) 14.278 0.687 ( 16.946 -0.000 0.000) 16.946 1.281 ( 26.009 -0.000 0.000) 26.009 1.792 ( -0.780 0.000 -0.000) 0.780 1.896 ( -5.881 0.000 -0.000) 5.881 1.947 ( -1.175 0.000 -0.000) 1.175 2.019 ( -1.211 0.000 -0.000) 1.211 2.298 ( -3.164 0.000 -0.000) 3.164 2.437 ( 2.331 -0.000 0.000) 2.331 2.568 ( -0.938 0.000 -0.000) 0.938 2.603 ( -0.239 0.000 -0.000) 0.239 2.736 ( 1.879 -0.000 0.000) 1.879 2.907 ( 1.100 -0.000 0.000) 1.100 3.025 ( -2.424 0.000 -0.000) 2.424 3.032 ( 5.948 -0.000 0.000) 5.948 3.102 ( -2.820 0.000 -0.000) 2.820 3.313 ( -0.702 0.000 -0.000) 0.702 3.516 ( -0.727 0.000 -0.000) 0.727 3.790 ( 0.888 -0.000 0.000) 0.888 3.966 ( -5.723 0.000 -0.000) 5.723 4.300 ( -5.037 0.000 -0.000) 5.037 4.897 ( 0.464 -0.000 0.000) 0.464 5.028 ( -0.221 0.000 -0.000) 0.221 6.060 ( -0.209 0.000 -0.000) 0.209 6.296 ( 0.206 -0.000 0.000) 0.206 6.404 ( -0.786 0.000 -0.000) 0.786 6.567 ( 0.928 -0.000 0.000) 0.928 7.490 ( 0.356 -0.000 0.000) 0.356 7.856 ( -0.411 0.000 -0.000) 0.411 8.096 ( 1.344 -0.000 0.000) 1.344 ======================= Grid point 71 (57/92) ======================= q-point: (-0.14 -0.36 0.64) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.303 ( 8.502 -2.972 -3.839) 9.791 1.303 ( 8.502 2.972 3.839) 9.791 1.834 ( 0.774 0.918 -4.074) 4.247 1.834 ( 0.774 -0.918 4.074) 4.247 1.889 ( -1.976 -6.778 -1.848) 7.298 1.889 ( -1.976 6.778 1.848) 7.298 2.149 ( 2.789 -1.772 -1.407) 3.591 2.149 ( 2.789 1.772 1.407) 3.591 2.472 ( -2.423 -0.892 -4.900) 5.539 2.472 ( -2.423 0.892 4.900) 5.539 2.805 ( -2.160 -6.055 -3.663) 7.399 2.805 ( -2.160 6.055 3.663) 7.399 3.002 ( -1.226 -3.742 -0.614) 3.985 3.002 ( -1.226 3.742 0.614) 3.985 3.176 ( -1.741 0.405 -20.292) 20.371 3.176 ( -1.741 -0.405 20.292) 20.371 3.332 ( 0.078 -0.421 -4.136) 4.158 3.332 ( 0.078 0.421 4.136) 4.158 3.794 ( 1.820 -3.875 0.580) 4.320 3.794 ( 1.820 3.875 -0.580) 4.320 3.908 ( 0.683 -0.905 -4.200) 4.350 3.908 ( 0.683 0.905 4.200) 4.350 5.740 ( -0.511 0.299 -7.416) 7.440 5.740 ( -0.511 -0.299 7.416) 7.440 6.497 ( 0.915 0.693 -1.603) 1.971 6.497 ( 0.915 -0.693 1.603) 1.971 7.643 ( 0.800 -1.180 -5.243) 5.433 7.643 ( 0.800 1.180 5.243) 5.433 7.758 ( -2.097 -2.894 -4.348) 5.628 7.758 ( -2.097 2.894 4.348) 5.628 ======================= Grid point 75 (58/92) ======================= q-point: (-0.15 0.28 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.051 ( 15.732 0.000 2.446) 15.921 1.200 ( 8.593 0.000 23.424) 24.951 1.581 ( 0.325 -0.000 -2.929) 2.947 1.744 ( -6.599 -0.000 2.585) 7.088 1.881 ( -3.764 -0.000 5.719) 6.847 1.931 ( -2.082 -0.000 2.841) 3.523 2.022 ( 6.026 0.000 -0.359) 6.037 2.236 ( -1.840 -0.000 -0.863) 2.032 2.356 ( -1.751 -0.000 -5.602) 5.869 2.522 ( 1.067 0.000 -2.836) 3.030 2.690 ( 4.782 0.000 -3.283) 5.800 2.755 ( 1.831 0.000 -1.190) 2.184 2.891 ( -2.810 -0.000 -6.140) 6.752 2.930 ( 1.021 0.000 2.727) 2.911 3.080 ( -2.547 -0.000 2.578) 3.624 3.198 ( 2.024 0.000 5.590) 5.945 3.309 ( -0.728 -0.000 1.119) 1.335 3.501 ( -0.045 -0.000 -0.716) 0.717 3.821 ( 1.599 0.000 0.146) 1.605 3.846 ( -4.678 -0.000 -0.691) 4.729 4.089 ( -2.013 -0.000 -8.863) 9.089 4.712 ( 0.055 -0.000 -13.308) 13.308 5.187 ( 0.138 0.000 10.204) 10.205 6.020 ( -0.453 -0.000 -2.918) 2.953 6.316 ( -0.029 0.000 1.909) 1.909 6.420 ( -0.800 -0.000 2.420) 2.549 6.786 ( -3.102 0.000 18.178) 18.441 7.521 ( -0.082 0.000 2.609) 2.610 7.854 ( 0.959 0.000 -0.380) 1.031 8.086 ( 1.391 0.000 -4.082) 4.312 ======================= Grid point 77 (59/92) ======================= q-point: (-0.15 -0.22 0.65) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.316 ( 4.423 2.704 -6.967) 8.684 1.533 ( 6.786 -0.006 0.099) 6.787 1.743 ( -1.304 -2.834 -4.528) 5.499 1.838 ( 0.434 -0.296 2.605) 2.658 1.889 ( -3.510 2.744 4.053) 6.023 1.988 ( 2.303 -1.905 5.676) 6.415 2.118 ( -1.971 -0.155 -4.860) 5.247 2.196 ( 0.384 -0.111 -5.064) 5.080 2.331 ( -1.200 -0.590 -3.037) 3.319 2.549 ( 0.935 -0.049 7.166) 7.227 2.668 ( -1.013 -0.203 -6.924) 7.001 2.779 ( -0.440 -0.378 -12.926) 12.939 2.869 ( 0.363 3.469 2.108) 4.075 2.941 ( -0.645 -0.212 -2.755) 2.837 3.010 ( -0.506 -1.182 0.687) 1.458 3.260 ( 0.227 -0.044 -4.074) 4.080 3.379 ( 1.428 -2.165 4.037) 4.798 3.431 ( -3.668 2.235 7.987) 9.068 3.811 ( 1.081 3.077 -0.803) 3.359 3.827 ( 0.719 -3.268 -0.526) 3.388 3.875 ( -0.572 -0.042 1.821) 1.909 4.123 ( 0.898 -0.500 14.614) 14.650 5.570 ( -0.253 0.129 -9.175) 9.180 5.857 ( -0.128 -0.111 5.486) 5.489 6.451 ( 0.282 0.162 -4.130) 4.143 6.512 ( 0.449 -0.316 -1.587) 1.680 7.417 ( -1.693 -1.292 -13.729) 13.893 7.644 ( 0.853 -0.632 -4.317) 4.446 7.809 ( 0.767 0.875 4.396) 4.548 7.839 ( -1.373 0.758 8.060) 8.212 ======================= Grid point 79 (60/92) ======================= q-point: (-0.16 0.16 -0.59) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.951 ( -4.456 -0.305 0.000) 4.466 1.278 ( 5.223 -5.127 0.000) 7.319 1.488 ( -6.796 -0.952 0.000) 6.862 1.659 ( -8.154 6.822 -0.000) 10.631 1.803 ( 2.729 -0.604 0.000) 2.795 1.851 ( -0.855 1.418 -0.000) 1.655 2.118 ( 4.260 -4.786 0.000) 6.408 2.275 ( 1.416 1.328 -0.000) 1.941 2.393 ( -3.575 4.621 -0.000) 5.842 2.614 ( 2.032 -1.317 0.000) 2.422 2.799 ( 0.251 2.691 -0.000) 2.703 2.806 ( 3.699 -2.972 0.000) 4.746 2.859 ( 0.456 -4.219 0.000) 4.244 2.860 ( -3.894 -1.879 0.000) 4.324 2.992 ( 0.748 -1.830 0.000) 1.977 3.149 ( -1.177 0.532 -0.000) 1.291 3.302 ( -0.383 1.784 -0.000) 1.824 3.581 ( 4.100 1.107 -0.000) 4.247 3.750 ( -3.591 0.900 -0.000) 3.702 3.887 ( -0.468 4.119 -0.000) 4.146 4.094 ( -0.268 -2.985 0.000) 2.997 4.899 ( -0.810 0.665 -0.000) 1.048 5.037 ( 0.693 -0.207 0.000) 0.724 6.044 ( -0.251 -0.012 0.000) 0.251 6.290 ( -0.471 0.024 0.000) 0.472 6.382 ( -0.299 0.393 -0.000) 0.494 6.587 ( -0.033 -0.209 0.000) 0.212 7.486 ( -0.553 -0.244 0.000) 0.605 7.887 ( 1.838 0.145 -0.000) 1.844 8.148 ( 0.781 -0.451 0.000) 0.901 ======================= Grid point 81 (61/92) ======================= q-point: (-0.16 0.41 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 143 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.379 ( -9.056 -0.000 -2.471) 9.387 1.381 ( 9.400 0.000 3.335) 9.974 1.660 ( -7.819 -0.000 5.442) 9.526 1.816 ( 3.714 0.000 24.455) 24.736 1.863 ( -3.203 -0.000 1.190) 3.417 1.958 ( -4.332 -0.000 3.985) 5.886 2.147 ( 3.609 0.000 -0.625) 3.663 2.184 ( -1.388 -0.000 -0.801) 1.602 2.194 ( 0.740 -0.000 -6.122) 6.167 2.526 ( 1.455 0.000 -0.571) 1.563 2.666 ( 3.579 0.000 -6.194) 7.153 2.709 ( -3.720 -0.000 -4.588) 5.907 2.778 ( 2.256 0.000 -0.582) 2.330 3.024 ( 0.108 0.000 4.250) 4.252 3.130 ( 1.420 0.000 3.528) 3.803 3.275 ( -0.792 -0.000 1.834) 1.997 3.315 ( -0.307 -0.000 0.525) 0.608 3.500 ( 3.089 0.000 -2.603) 4.040 3.757 ( -3.402 -0.000 -0.180) 3.407 3.829 ( 1.204 0.000 -2.814) 3.061 3.942 ( -0.552 -0.000 -3.433) 3.477 4.420 ( -1.773 -0.000 -15.665) 15.765 5.388 ( 0.722 0.000 9.927) 9.953 5.944 ( -0.320 -0.000 -4.039) 4.052 6.371 ( -0.153 0.000 4.038) 4.041 6.457 ( -1.100 -0.000 3.059) 3.251 7.079 ( -1.254 0.000 17.387) 17.432 7.568 ( -1.413 -0.000 3.475) 3.752 7.873 ( 1.835 0.000 -1.324) 2.262 8.008 ( 1.772 -0.000 -6.974) 7.196 ======================= Grid point 85 (62/92) ======================= q-point: (-0.17 0.29 -0.58) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.041 ( -10.524 -2.175 14.867) 18.344 1.246 ( -7.663 -6.838 10.752) 14.869 1.405 ( -6.902 1.517 5.768) 9.122 1.552 ( 0.390 2.259 -1.698) 2.853 1.819 ( -2.550 2.144 3.862) 5.100 1.971 ( 8.587 0.475 -0.048) 8.600 2.140 ( -1.131 -4.594 -0.312) 4.741 2.248 ( -3.170 5.926 -2.431) 7.147 2.286 ( -0.184 -0.088 -3.314) 3.320 2.612 ( 1.837 -1.709 -3.053) 3.952 2.700 ( -3.675 -0.558 -5.264) 6.444 2.822 ( 0.202 2.227 1.064) 2.476 2.867 ( 2.083 0.109 -2.836) 3.520 2.918 ( 1.529 -4.266 4.189) 6.171 3.063 ( 1.770 -1.702 1.202) 2.734 3.115 ( -1.376 -4.076 3.152) 5.333 3.328 ( -0.784 2.385 2.467) 3.520 3.654 ( 0.883 4.588 -0.331) 4.683 3.701 ( 0.806 -0.306 0.391) 0.947 3.859 ( -0.996 0.754 -1.208) 1.737 4.055 ( 1.954 0.471 -6.009) 6.336 4.678 ( -1.724 0.481 -14.488) 14.598 5.210 ( 0.624 -0.061 10.372) 10.391 6.007 ( -0.101 0.252 -2.919) 2.931 6.301 ( -0.543 0.223 2.388) 2.459 6.394 ( -0.453 0.638 1.704) 1.875 6.766 ( 1.014 1.403 16.655) 16.745 7.486 ( -1.379 -0.225 1.825) 2.298 7.932 ( 2.693 -0.592 -0.977) 2.925 8.124 ( 0.474 -1.067 -3.508) 3.697 ======================= Grid point 86 (63/92) ======================= q-point: ( 0.83 -0.46 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.165 ( -10.584 -0.000 0.247) 10.587 1.474 ( -4.558 -0.000 -0.482) 4.584 1.679 ( -1.469 0.000 6.203) 6.374 1.813 ( 0.823 -0.000 -2.957) 3.070 1.832 ( -4.354 -0.000 -1.293) 4.542 2.069 ( -0.843 -0.000 -0.045) 0.844 2.190 ( 1.326 0.000 -1.034) 1.681 2.221 ( -2.187 -0.000 4.619) 5.111 2.291 ( 4.723 0.000 6.373) 7.933 2.532 ( 0.753 0.000 -0.949) 1.211 2.623 ( 2.930 0.000 -5.664) 6.377 2.721 ( -1.054 0.000 16.717) 16.750 2.852 ( 4.125 0.000 1.684) 4.456 3.095 ( 0.604 0.000 2.829) 2.893 3.179 ( -0.717 -0.000 -0.392) 0.818 3.278 ( 0.167 0.000 -0.382) 0.417 3.333 ( 1.061 0.000 0.296) 1.102 3.505 ( 4.638 0.000 -6.886) 8.303 3.672 ( -2.895 -0.000 -2.439) 3.785 3.793 ( 1.568 0.000 -3.020) 3.403 3.911 ( -1.082 -0.000 1.258) 1.660 4.060 ( -5.025 -0.000 -12.656) 13.617 5.591 ( 1.119 0.000 9.093) 9.162 5.854 ( 0.073 -0.000 -5.230) 5.231 6.450 ( -0.447 0.000 4.352) 4.375 6.476 ( -1.510 -0.000 1.618) 2.214 7.386 ( 1.429 0.000 13.755) 13.829 7.587 ( -2.789 -0.000 3.274) 4.301 7.834 ( 0.025 -0.000 -5.736) 5.736 7.934 ( 3.727 0.000 -5.609) 6.735 ======================= Grid point 89 (64/92) ======================= q-point: (-0.18 -0.32 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 143 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.907 ( -8.173 -0.000 -7.222) 10.907 1.219 ( -8.193 -0.000 -9.147) 12.279 1.782 ( -0.184 0.000 5.644) 5.647 1.821 ( 3.111 0.000 -0.580) 3.165 1.866 ( -0.102 0.000 8.245) 8.245 2.023 ( -1.764 -0.000 -1.903) 2.595 2.078 ( -5.973 -0.000 -0.402) 5.986 2.286 ( 2.711 0.000 1.350) 3.028 2.493 ( 0.802 -0.000 -4.436) 4.508 2.530 ( 3.935 0.000 6.839) 7.891 2.587 ( 1.184 0.000 -2.043) 2.361 2.980 ( 4.583 0.000 0.977) 4.686 3.027 ( 0.256 0.000 2.988) 2.999 3.069 ( -0.876 -0.000 -13.622) 13.651 3.261 ( 1.201 0.000 16.627) 16.670 3.265 ( 1.482 0.000 -2.687) 3.069 3.307 ( -1.499 -0.000 -2.744) 3.126 3.325 ( 1.111 -0.000 -9.315) 9.381 3.648 ( 0.036 0.000 2.770) 2.770 3.789 ( 0.638 0.000 0.843) 1.057 3.841 ( -3.920 -0.000 -0.573) 3.962 3.936 ( -1.448 -0.000 3.664) 3.940 5.742 ( 0.380 -0.000 -7.108) 7.118 5.767 ( 0.765 0.000 7.049) 7.090 6.456 ( -0.946 -0.000 -1.030) 1.398 6.499 ( -0.690 -0.000 1.684) 1.820 7.586 ( -1.539 -0.000 4.693) 4.938 7.653 ( 0.483 0.000 9.232) 9.245 7.695 ( -0.372 -0.000 -7.206) 7.216 7.918 ( 3.495 0.000 -4.657) 5.823 ======================= Grid point 91 (65/92) ======================= q-point: (-0.18 0.18 -0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 131 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.477 ( -12.323 -4.562 0.000) 13.140 0.768 ( -13.989 -9.913 0.000) 17.145 1.227 ( -2.789 -15.000 0.000) 15.257 1.500 ( -5.070 3.774 -0.000) 6.320 1.790 ( -1.150 4.523 -0.000) 4.667 2.009 ( -3.036 -0.637 0.000) 3.103 2.123 ( 6.613 -2.303 0.000) 7.002 2.294 ( -1.773 -0.366 0.000) 1.810 2.411 ( -0.048 10.518 -0.000) 10.518 2.608 ( -1.661 0.180 -0.000) 1.670 2.719 ( 0.385 -0.784 0.000) 0.874 2.743 ( 1.313 -12.078 0.000) 12.149 2.834 ( -2.922 2.493 -0.000) 3.841 2.936 ( 5.026 0.270 -0.000) 5.033 3.046 ( -1.768 0.769 -0.000) 1.928 3.072 ( 1.278 0.015 -0.000) 1.278 3.323 ( 0.102 1.359 -0.000) 1.363 3.645 ( -1.377 -2.180 0.000) 2.578 3.757 ( 1.930 0.691 -0.000) 2.050 3.865 ( -4.341 3.268 -0.000) 5.434 4.277 ( 5.631 4.503 -0.000) 7.210 4.863 ( -1.734 1.642 -0.000) 2.388 5.056 ( 0.497 -0.949 0.000) 1.071 6.048 ( 0.037 0.500 -0.000) 0.502 6.275 ( -0.382 0.652 -0.000) 0.755 6.395 ( 0.170 1.093 -0.000) 1.106 6.563 ( -0.464 -0.661 0.000) 0.808 7.432 ( -1.538 -0.471 0.000) 1.609 7.997 ( 3.665 -1.220 0.000) 3.863 8.125 ( -0.708 -1.820 0.000) 1.953 ======================= Grid point 92 (66/92) ======================= q-point: (-0.18 0.43 -0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.946 ( -7.328 -1.372 3.807) 8.371 1.355 ( -0.517 -6.295 -0.217) 6.320 1.547 ( -2.667 2.317 6.210) 7.145 1.645 ( -3.868 0.524 26.294) 26.582 1.778 ( -4.167 3.065 -1.009) 5.270 2.104 ( 1.291 -2.070 -1.583) 2.908 2.131 ( -1.261 4.053 -3.483) 5.490 2.166 ( 4.506 -2.942 2.087) 5.772 2.275 ( 1.234 -0.345 0.163) 1.291 2.482 ( -5.031 -1.082 0.752) 5.201 2.663 ( 4.356 1.096 -2.918) 5.356 2.807 ( -0.033 3.639 -4.737) 5.973 2.878 ( 0.971 2.331 3.085) 3.987 3.020 ( 1.488 -5.680 2.794) 6.503 3.074 ( -1.139 -5.597 1.710) 5.962 3.226 ( 2.650 -1.990 3.594) 4.889 3.339 ( -1.593 1.399 1.106) 2.392 3.644 ( -1.877 6.204 1.779) 6.722 3.744 ( 3.440 0.002 -2.078) 4.019 3.828 ( -0.335 -2.717 -0.254) 2.749 3.954 ( 0.872 1.926 -6.746) 7.069 4.303 ( -3.265 1.372 -19.304) 19.626 5.421 ( 0.642 -0.536 10.254) 10.288 5.942 ( 0.008 0.447 -3.791) 3.817 6.356 ( -0.345 -0.028 4.038) 4.053 6.419 ( -0.694 0.833 2.095) 2.359 7.167 ( 2.423 4.973 18.495) 19.304 7.492 ( -1.657 0.087 2.130) 2.700 7.925 ( 1.029 -1.373 -4.479) 4.796 8.057 ( 0.857 -1.786 -4.166) 4.613 ======================= Grid point 93 (67/92) ======================= q-point: (-0.19 0.56 -0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.942 ( -0.000 3.163 2.521) 4.045 1.282 ( 0.000 -3.193 -5.458) 6.323 1.661 ( 0.000 2.074 6.982) 7.284 1.729 ( 0.000 0.480 2.741) 2.782 1.954 ( 0.000 1.436 6.665) 6.818 1.986 ( -0.000 3.464 -6.666) 7.512 2.111 ( -0.000 1.777 -6.751) 6.981 2.132 ( 0.000 -10.802 1.611) 10.922 2.405 ( 0.000 -0.943 8.548) 8.600 2.625 ( -0.000 0.380 -6.049) 6.061 2.689 ( 0.000 -0.683 18.775) 18.787 2.757 ( -0.000 8.528 3.809) 9.340 2.964 ( 0.000 -0.370 3.606) 3.625 3.073 ( 0.000 -6.552 1.058) 6.637 3.084 ( 0.000 -4.226 0.182) 4.230 3.312 ( -0.000 2.526 0.263) 2.539 3.316 ( 0.000 -1.759 0.327) 1.789 3.640 ( -0.000 2.960 -2.126) 3.644 3.765 ( -0.000 -1.375 -13.876) 13.944 3.772 ( 0.000 -0.152 0.187) 0.241 3.858 ( -0.000 2.757 -4.022) 4.877 3.902 ( -0.000 1.735 -6.902) 7.117 5.616 ( 0.000 -0.695 9.063) 9.090 5.861 ( -0.000 0.343 -4.905) 4.917 6.430 ( 0.000 -0.394 3.865) 3.885 6.447 ( -0.000 0.865 1.444) 1.683 7.492 ( 0.000 4.583 12.307) 13.133 7.514 ( 0.000 0.662 2.582) 2.666 7.819 ( -0.000 -1.076 -6.564) 6.652 7.997 ( 0.000 -2.794 -3.783) 4.702 ======================= Grid point 94 (68/92) ======================= q-point: (-0.19 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.601 ( -0.000 0.000 -13.850) 13.850 0.899 ( -0.000 0.000 -12.895) 12.895 1.857 ( 0.000 -0.000 0.138) 0.138 1.873 ( 0.000 -0.000 4.252) 4.252 1.974 ( -0.000 0.000 -2.136) 2.136 2.024 ( 0.000 -0.000 3.301) 3.301 2.071 ( 0.000 -0.000 11.129) 11.129 2.265 ( -0.000 0.000 -23.904) 23.904 2.357 ( 0.000 -0.000 3.171) 3.171 2.559 ( -0.000 0.000 -1.777) 1.777 2.676 ( -0.000 0.000 -13.925) 13.925 2.747 ( 0.000 -0.000 8.776) 8.776 3.003 ( -0.000 0.000 -3.079) 3.079 3.042 ( -0.000 0.000 -0.975) 0.975 3.162 ( -0.000 0.000 -7.427) 7.427 3.233 ( -0.000 0.000 -2.831) 2.831 3.290 ( 0.000 -0.000 0.467) 0.467 3.551 ( 0.000 -0.000 5.178) 5.178 3.702 ( 0.000 -0.000 2.453) 2.453 3.828 ( 0.000 -0.000 2.011) 2.011 3.962 ( 0.000 -0.000 17.235) 17.235 3.976 ( 0.000 -0.000 3.390) 3.390 5.592 ( -0.000 0.000 -9.080) 9.080 5.889 ( 0.000 -0.000 5.057) 5.057 6.405 ( -0.000 0.000 -2.980) 2.980 6.492 ( -0.000 0.000 -1.267) 1.267 7.568 ( -0.000 0.000 -5.562) 5.562 7.664 ( 0.000 -0.000 5.669) 5.669 7.818 ( 0.000 -0.000 7.370) 7.370 7.867 ( -0.000 0.000 -5.465) 5.465 ======================= Grid point 96 (69/92) ======================= q-point: (-0.19 0.31 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.648 ( 0.000 -9.827 6.434) 11.746 0.873 ( 0.000 -3.429 36.775) 36.934 1.189 ( 0.000 -22.848 -1.160) 22.877 1.488 ( -0.000 9.745 5.403) 11.143 1.831 ( -0.000 5.938 1.788) 6.202 1.970 ( 0.000 -0.758 0.534) 0.927 2.222 ( 0.000 -0.910 -0.241) 0.941 2.290 ( 0.000 -1.347 3.971) 4.194 2.367 ( -0.000 10.261 -4.125) 11.059 2.481 ( -0.000 1.160 -8.658) 8.735 2.751 ( 0.000 -3.230 0.493) 3.267 2.812 ( 0.000 -8.557 3.317) 9.178 2.839 ( 0.000 1.718 5.008) 5.295 2.961 ( -0.000 1.946 -3.988) 4.437 2.978 ( -0.000 0.814 -1.202) 1.452 3.157 ( 0.000 -1.245 4.809) 4.967 3.329 ( -0.000 1.353 0.361) 1.401 3.645 ( 0.000 -1.647 1.521) 2.241 3.787 ( 0.000 -0.868 -0.830) 1.202 3.793 ( -0.000 1.364 0.252) 1.387 4.186 ( -0.000 1.906 -10.746) 10.914 4.641 ( -0.000 1.192 -15.656) 15.701 5.213 ( 0.000 -0.574 10.632) 10.647 6.017 ( -0.000 0.715 -2.680) 2.773 6.296 ( 0.000 0.461 2.161) 2.210 6.405 ( -0.000 1.220 0.900) 1.516 6.923 ( 0.000 10.277 27.019) 28.908 7.431 ( 0.000 -0.818 1.703) 1.889 8.000 ( -0.000 -1.437 -4.396) 4.624 8.085 ( 0.000 -2.144 -2.592) 3.363 ======================= Grid point 105 (70/92) ======================= q-point: (-0.21 0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.915 ( 7.533 -0.000 0.000) 7.533 1.029 ( 16.078 -0.000 0.000) 16.078 1.654 ( 6.419 -0.000 0.000) 6.419 1.717 ( -7.089 0.000 -0.000) 7.089 1.794 ( -3.006 0.000 -0.000) 3.006 1.904 ( -2.922 0.000 -0.000) 2.922 2.028 ( 5.023 -0.000 0.000) 5.023 2.246 ( -1.501 0.000 -0.000) 1.501 2.400 ( -2.526 0.000 -0.000) 2.526 2.579 ( 1.767 -0.000 0.000) 1.767 2.706 ( 6.811 -0.000 0.000) 6.811 2.766 ( 0.912 -0.000 0.000) 0.912 2.919 ( -0.280 0.000 -0.000) 0.280 2.963 ( -3.573 0.000 -0.000) 3.573 3.044 ( -2.382 0.000 -0.000) 2.382 3.124 ( 2.792 -0.000 0.000) 2.792 3.295 ( -0.916 0.000 -0.000) 0.916 3.507 ( 0.634 -0.000 0.000) 0.634 3.818 ( 1.599 -0.000 0.000) 1.599 3.852 ( -5.339 0.000 -0.000) 5.339 4.196 ( -4.728 0.000 -0.000) 4.728 4.901 ( -0.085 0.000 -0.000) 0.085 5.028 ( 0.242 -0.000 0.000) 0.242 6.053 ( -0.421 0.000 -0.000) 0.421 6.298 ( -0.139 0.000 -0.000) 0.139 6.389 ( -0.643 0.000 -0.000) 0.643 6.583 ( 0.548 -0.000 0.000) 0.548 7.495 ( 0.019 -0.000 0.000) 0.019 7.856 ( 0.623 -0.000 0.000) 0.623 8.126 ( 1.429 -0.000 0.000) 1.429 ======================= Grid point 107 (71/92) ======================= q-point: (-0.21 -0.29 0.71) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.460 ( 5.352 0.638 -6.799) 8.676 1.460 ( 5.352 -0.638 6.799) 8.676 1.818 ( -1.811 -1.758 -3.438) 4.265 1.818 ( -1.811 1.758 3.438) 4.265 1.865 ( -0.141 1.351 -5.148) 5.324 1.865 ( -0.141 -1.351 5.148) 5.324 2.196 ( 1.460 -0.946 -2.747) 3.251 2.196 ( 1.460 0.946 2.747) 3.251 2.421 ( -1.845 -0.424 -5.789) 6.091 2.421 ( -1.845 0.424 5.789) 6.091 2.778 ( -0.537 -2.512 -5.077) 5.690 2.778 ( -0.537 2.512 5.077) 5.690 2.986 ( -0.331 -1.406 -1.259) 1.916 2.986 ( -0.331 1.406 1.259) 1.916 3.145 ( -1.010 0.400 -18.393) 18.425 3.145 ( -1.010 -0.400 18.393) 18.425 3.334 ( 0.082 -0.283 -3.715) 3.727 3.334 ( 0.082 0.283 3.715) 3.727 3.831 ( 1.350 -2.126 0.128) 2.522 3.831 ( 1.350 2.126 -0.128) 2.522 3.909 ( -0.348 -0.730 -6.814) 6.861 3.909 ( -0.348 0.730 6.814) 6.861 5.732 ( -0.197 0.091 -7.584) 7.587 5.732 ( -0.197 -0.091 7.584) 7.587 6.511 ( 0.392 0.268 -1.792) 1.854 6.511 ( 0.392 -0.268 1.792) 1.854 7.644 ( -0.368 -0.930 -10.093) 10.143 7.644 ( -0.368 0.930 10.093) 10.143 7.736 ( -0.215 -0.906 -4.316) 4.415 7.736 ( -0.215 0.906 4.316) 4.415 ======================= Grid point 112 (72/92) ======================= q-point: (-0.22 0.35 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.246 ( -5.333 0.000 24.697) 25.266 1.341 ( 12.059 0.000 1.031) 12.103 1.498 ( -5.895 -0.000 -3.783) 7.004 1.565 ( -9.694 -0.000 3.899) 10.449 1.840 ( 1.743 0.000 1.815) 2.516 1.870 ( -3.530 -0.000 3.807) 5.192 2.151 ( 2.188 0.000 -0.231) 2.200 2.240 ( 3.315 0.000 -2.935) 4.427 2.309 ( -3.258 -0.000 -4.220) 5.331 2.568 ( 3.025 0.000 -4.003) 5.017 2.772 ( -0.663 -0.000 -0.287) 0.723 2.787 ( 4.410 0.000 -5.763) 7.256 2.827 ( -3.199 -0.000 -4.745) 5.723 2.936 ( 0.038 0.000 4.479) 4.479 3.059 ( 0.822 0.000 3.358) 3.457 3.206 ( -0.934 0.000 4.773) 4.864 3.296 ( -0.470 -0.000 1.315) 1.396 3.544 ( 3.969 0.000 -1.789) 4.354 3.750 ( -4.632 -0.000 0.602) 4.671 3.848 ( 0.863 0.000 0.010) 0.863 4.052 ( -1.084 -0.000 -6.363) 6.455 4.703 ( -0.947 -0.000 -13.583) 13.616 5.195 ( 0.648 0.000 10.233) 10.253 6.011 ( -0.392 -0.000 -2.960) 2.986 6.311 ( -0.441 0.000 2.166) 2.211 6.403 ( -0.815 -0.000 2.318) 2.457 6.752 ( -0.568 0.000 15.120) 15.131 7.512 ( -0.800 -0.000 2.258) 2.395 7.885 ( 2.092 0.000 -0.129) 2.096 8.114 ( 1.258 0.000 -3.950) 4.145 ======================= Grid point 117 (73/92) ======================= q-point: (-0.23 0.23 -0.52) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.780 ( -10.926 -1.523 0.000) 11.031 1.194 ( -11.171 -7.899 0.000) 13.681 1.353 ( -7.073 1.746 -0.000) 7.286 1.587 ( 1.345 1.848 -0.000) 2.286 1.771 ( -2.907 1.775 -0.000) 3.407 1.971 ( 8.824 0.047 -0.000) 8.824 2.145 ( -1.560 -4.204 0.000) 4.485 2.271 ( -3.326 5.588 -0.000) 6.503 2.322 ( -1.154 0.419 -0.000) 1.227 2.652 ( 1.120 -2.527 0.000) 2.765 2.762 ( -3.973 1.083 -0.000) 4.118 2.806 ( -0.701 1.813 -0.000) 1.943 2.861 ( 2.185 -4.488 0.000) 4.992 2.891 ( 2.705 -3.791 0.000) 4.657 3.043 ( 3.540 -2.159 0.000) 4.146 3.099 ( -3.307 0.302 -0.000) 3.321 3.294 ( -0.507 1.843 -0.000) 1.911 3.653 ( -2.354 5.248 -0.000) 5.752 3.700 ( 3.696 -1.930 0.000) 4.169 3.874 ( -1.059 2.126 -0.000) 2.375 4.122 ( 2.817 0.761 -0.000) 2.918 4.873 ( -1.690 1.003 -0.000) 1.966 5.055 ( 0.954 -0.498 0.000) 1.076 6.041 ( -0.073 0.202 -0.000) 0.214 6.277 ( -0.698 0.255 -0.000) 0.743 6.378 ( -0.136 0.652 -0.000) 0.666 6.582 ( -0.355 -0.358 0.000) 0.504 7.468 ( -1.149 -0.325 0.000) 1.194 7.941 ( 3.246 -0.374 0.000) 3.267 8.158 ( 0.193 -0.967 0.000) 0.987 ======================= Grid point 118 (74/92) ======================= q-point: (-0.23 0.48 -0.77) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 143 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.152 ( -11.396 -0.000 0.586) 11.412 1.461 ( -2.619 -0.000 1.180) 2.872 1.555 ( -0.666 0.000 5.996) 6.033 1.740 ( -5.267 0.000 19.903) 20.589 1.855 ( -5.518 -0.000 0.792) 5.574 1.975 ( 7.558 0.000 5.096) 9.116 2.113 ( -2.706 -0.000 -1.613) 3.150 2.210 ( 0.926 0.000 1.437) 1.709 2.241 ( 2.740 0.000 -2.882) 3.977 2.564 ( 2.744 0.000 -2.776) 3.903 2.612 ( -5.440 -0.000 -2.920) 6.174 2.741 ( 3.039 0.000 -6.516) 7.190 2.819 ( 1.888 0.000 1.690) 2.533 3.032 ( 1.004 0.000 3.780) 3.911 3.161 ( 0.993 0.000 2.454) 2.647 3.252 ( -1.501 -0.000 3.068) 3.416 3.321 ( 1.007 0.000 1.046) 1.452 3.574 ( 2.604 0.000 -2.062) 3.321 3.697 ( -1.283 -0.000 -0.142) 1.291 3.850 ( 0.683 0.000 -1.374) 1.535 3.933 ( -0.187 -0.000 -4.593) 4.597 4.366 ( -3.465 -0.000 -17.249) 17.593 5.407 ( 1.045 0.000 10.046) 10.100 5.939 ( -0.144 -0.000 -3.870) 3.873 6.365 ( -0.424 0.000 4.243) 4.264 6.432 ( -1.209 -0.000 2.643) 2.907 7.084 ( 1.415 0.000 17.557) 17.614 7.532 ( -2.043 -0.000 2.599) 3.306 7.909 ( 1.640 0.000 -2.435) 2.936 8.045 ( 1.762 -0.000 -5.646) 5.914 ======================= Grid point 123 (75/92) ======================= q-point: (-0.24 0.37 -0.51) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.854 ( -6.635 -3.353 10.476) 12.846 1.048 ( -10.002 -3.318 24.140) 26.340 1.333 ( -0.005 1.097 4.793) 4.917 1.532 ( -2.540 -3.793 -3.916) 6.015 1.766 ( -2.523 3.276 2.590) 4.879 2.079 ( -3.028 -5.679 1.893) 6.709 2.152 ( 7.789 -0.172 -0.118) 7.792 2.203 ( -0.872 7.076 -2.853) 7.679 2.293 ( 0.539 -0.721 -1.100) 1.421 2.553 ( -6.086 -0.513 -5.111) 7.964 2.710 ( 3.517 -0.535 -2.008) 4.085 2.823 ( -0.449 3.051 2.593) 4.029 2.898 ( 0.200 0.496 -3.658) 3.697 2.958 ( 2.361 -4.697 3.036) 6.071 3.039 ( -2.116 -3.911 1.307) 4.635 3.155 ( 3.580 -2.900 3.409) 5.732 3.302 ( -1.915 2.329 2.334) 3.813 3.607 ( -2.351 6.591 1.831) 7.234 3.776 ( 3.305 -1.885 -1.270) 4.011 3.838 ( -0.961 -1.336 -0.814) 1.836 4.099 ( 1.953 2.986 -7.580) 8.378 4.640 ( -1.749 0.835 -15.415) 15.536 5.221 ( 0.353 -0.377 10.520) 10.532 6.006 ( -0.016 0.404 -2.919) 2.947 6.291 ( -0.379 0.375 2.578) 2.633 6.387 ( -0.254 0.846 1.160) 1.458 6.790 ( 1.134 2.718 18.991) 19.218 7.458 ( -1.194 -0.432 1.384) 1.878 7.989 ( 2.543 -0.795 -2.271) 3.501 8.126 ( -0.251 -1.348 -2.761) 3.083 ======================= Grid point 124 (76/92) ======================= q-point: ( 0.76 -0.38 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.976 ( -7.020 -0.000 -0.425) 7.033 1.359 ( -5.059 -0.000 -5.072) 7.164 1.659 ( -0.907 0.000 7.132) 7.189 1.756 ( -2.816 -0.000 2.777) 3.955 1.859 ( 3.361 0.000 -1.320) 3.611 2.032 ( -3.167 -0.000 0.373) 3.189 2.123 ( -3.035 -0.000 -2.637) 4.020 2.259 ( 1.741 0.000 1.647) 2.397 2.370 ( 2.850 0.000 7.787) 8.292 2.573 ( 2.894 0.000 -3.049) 4.204 2.658 ( 0.257 -0.000 -5.199) 5.206 2.707 ( -0.306 0.000 21.188) 21.190 2.931 ( 3.172 0.000 3.593) 4.792 3.117 ( 1.317 0.000 1.943) 2.347 3.161 ( -0.724 -0.000 -0.848) 1.115 3.273 ( -0.576 -0.000 1.230) 1.358 3.349 ( 0.350 -0.000 -1.135) 1.188 3.599 ( 0.671 0.000 1.585) 1.721 3.643 ( 3.966 0.000 -11.290) 11.966 3.818 ( 0.905 -0.000 -3.295) 3.417 3.891 ( -0.863 -0.000 1.192) 1.471 3.935 ( -6.984 -0.000 -12.989) 14.748 5.613 ( 0.917 0.000 9.047) 9.093 5.856 ( 0.112 -0.000 -4.947) 4.948 6.440 ( -0.495 0.000 4.148) 4.177 6.449 ( -1.028 -0.000 1.533) 1.846 7.424 ( 1.865 0.000 13.219) 13.350 7.533 ( -2.196 -0.000 2.832) 3.584 7.832 ( -0.124 -0.000 -6.687) 6.688 7.999 ( 2.400 0.000 -4.001) 4.666 ======================= Grid point 127 (77/92) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.818 ( -0.000 0.000 -8.173) 8.173 1.127 ( -0.000 0.000 -10.822) 10.822 1.779 ( 0.000 -0.000 5.756) 5.756 1.864 ( 0.000 -0.000 9.801) 9.801 1.876 ( -0.000 0.000 -2.271) 2.271 1.992 ( 0.000 -0.000 0.324) 0.324 2.005 ( -0.000 0.000 -1.822) 1.822 2.314 ( 0.000 -0.000 1.622) 1.622 2.506 ( -0.000 0.000 -6.653) 6.653 2.571 ( 0.000 -0.000 9.275) 9.275 2.599 ( -0.000 0.000 -2.117) 2.117 3.031 ( 0.000 -0.000 2.146) 2.146 3.032 ( 0.000 -0.000 2.598) 2.598 3.059 ( -0.000 0.000 -15.287) 15.287 3.270 ( -0.000 0.000 -0.929) 0.929 3.278 ( 0.000 -0.000 19.198) 19.198 3.282 ( -0.000 0.000 -5.076) 5.076 3.350 ( -0.000 0.000 -12.275) 12.275 3.653 ( 0.000 -0.000 2.628) 2.628 3.792 ( 0.000 -0.000 1.605) 1.605 3.796 ( 0.000 -0.000 1.223) 1.223 3.918 ( 0.000 -0.000 2.538) 2.538 5.746 ( -0.000 0.000 -6.937) 6.937 5.776 ( 0.000 -0.000 6.893) 6.893 6.445 ( -0.000 0.000 -0.909) 0.909 6.491 ( 0.000 -0.000 1.602) 1.602 7.567 ( 0.000 -0.000 4.208) 4.208 7.661 ( 0.000 -0.000 9.367) 9.367 7.691 ( -0.000 0.000 -7.151) 7.151 7.956 ( -0.000 0.000 -3.968) 3.968 ======================= Grid point 129 (78/92) ======================= q-point: (-0.25 0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.321 ( 0.000 -7.112 0.000) 7.112 0.581 ( 0.000 -12.266 0.000) 12.266 1.222 ( 0.000 -26.365 0.000) 26.365 1.433 ( -0.000 10.435 -0.000) 10.435 1.777 ( -0.000 5.014 -0.000) 5.014 1.971 ( -0.000 1.016 -0.000) 1.016 2.201 ( 0.000 -3.813 0.000) 3.813 2.276 ( 0.000 -1.452 0.000) 1.452 2.409 ( -0.000 11.182 -0.000) 11.182 2.577 ( -0.000 2.724 -0.000) 2.724 2.756 ( 0.000 -0.771 0.000) 0.771 2.758 ( 0.000 -12.998 0.000) 12.998 2.773 ( -0.000 0.440 -0.000) 0.440 2.999 ( -0.000 2.406 -0.000) 2.406 3.029 ( -0.000 1.770 -0.000) 1.770 3.083 ( 0.000 -1.292 0.000) 1.292 3.325 ( -0.000 1.912 -0.000) 1.912 3.628 ( 0.000 -1.334 0.000) 1.334 3.790 ( -0.000 1.071 -0.000) 1.071 3.796 ( 0.000 -1.201 0.000) 1.201 4.340 ( -0.000 6.216 -0.000) 6.216 4.840 ( -0.000 1.540 -0.000) 1.540 5.062 ( 0.000 -1.048 0.000) 1.048 6.048 ( -0.000 0.491 -0.000) 0.491 6.271 ( -0.000 0.727 -0.000) 0.727 6.397 ( -0.000 1.258 -0.000) 1.258 6.558 ( 0.000 -0.780 0.000) 0.780 7.413 ( 0.000 -1.131 0.000) 1.131 8.048 ( 0.000 -0.232 0.000) 0.232 8.110 ( 0.000 -1.881 0.000) 1.881 ======================= Grid point 130 (79/92) ======================= q-point: (-0.25 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.868 ( 0.000 -1.759 4.498) 4.830 1.362 ( -0.000 -7.116 -3.642) 7.994 1.507 ( 0.000 3.368 8.677) 9.308 1.602 ( -0.000 0.496 29.268) 29.272 1.730 ( 0.000 3.121 -1.391) 3.417 2.108 ( -0.000 6.390 -5.598) 8.495 2.115 ( 0.000 -8.044 1.936) 8.274 2.253 ( 0.000 -1.678 4.535) 4.836 2.276 ( 0.000 0.840 -9.993) 10.028 2.413 ( -0.000 -0.794 7.315) 7.358 2.739 ( 0.000 -0.670 -5.443) 5.484 2.774 ( 0.000 6.333 -1.770) 6.576 2.891 ( -0.000 1.621 3.351) 3.723 3.040 ( 0.000 -6.586 2.063) 6.902 3.059 ( 0.000 -5.147 2.672) 5.800 3.283 ( 0.000 -3.976 2.982) 4.970 3.295 ( 0.000 4.140 1.467) 4.392 3.622 ( 0.000 6.134 1.903) 6.423 3.782 ( 0.000 -0.628 -1.204) 1.358 3.826 ( 0.000 -3.169 0.120) 3.172 3.966 ( 0.000 2.917 -7.203) 7.771 4.263 ( 0.000 1.613 -21.007) 21.069 5.428 ( 0.000 -0.642 10.453) 10.473 5.942 ( 0.000 0.499 -3.755) 3.788 6.352 ( -0.000 -0.025 3.980) 3.980 6.412 ( -0.000 0.891 1.859) 2.062 7.195 ( -0.000 5.919 18.816) 19.725 7.474 ( 0.000 -0.053 1.769) 1.770 7.936 ( 0.000 -1.387 -5.418) 5.593 8.066 ( -0.000 -1.994 -3.361) 3.908 ======================= Grid point 143 (80/92) ======================= q-point: (-0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.954 ( -3.868 0.000 -0.000) 3.868 1.332 ( 13.041 -0.000 0.000) 13.041 1.526 ( -10.149 0.000 -0.000) 10.149 1.562 ( -11.217 0.000 -0.000) 11.217 1.813 ( 5.050 -0.000 0.000) 5.050 1.833 ( -3.864 0.000 -0.000) 3.864 2.153 ( 2.449 -0.000 0.000) 2.449 2.271 ( 4.310 -0.000 0.000) 4.310 2.346 ( -3.781 0.000 -0.000) 3.781 2.630 ( 2.932 -0.000 0.000) 2.932 2.771 ( -0.512 0.000 -0.000) 0.512 2.830 ( 4.974 -0.000 0.000) 4.974 2.879 ( -4.492 0.000 -0.000) 4.492 2.905 ( -0.257 0.000 -0.000) 0.257 3.022 ( 0.604 -0.000 0.000) 0.604 3.142 ( -0.931 0.000 -0.000) 0.931 3.280 ( -0.457 0.000 -0.000) 0.457 3.562 ( 4.451 -0.000 0.000) 4.451 3.743 ( -5.190 0.000 -0.000) 5.190 3.847 ( 1.007 -0.000 0.000) 1.007 4.124 ( -2.012 0.000 -0.000) 2.012 4.891 ( -0.915 0.000 -0.000) 0.915 5.039 ( 0.850 -0.000 0.000) 0.850 6.044 ( -0.379 0.000 -0.000) 0.379 6.290 ( -0.588 0.000 -0.000) 0.588 6.378 ( -0.432 0.000 -0.000) 0.432 6.589 ( 0.039 -0.000 0.000) 0.039 7.489 ( -0.586 0.000 -0.000) 0.586 7.885 ( 2.203 -0.000 0.000) 2.203 8.152 ( 1.096 -0.000 0.000) 1.096 ======================= Grid point 151 (81/92) ======================= q-point: (-0.29 0.42 -0.71) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.062 ( -10.315 -0.000 16.117) 19.135 1.317 ( -11.289 -0.000 10.318) 15.294 1.392 ( -6.400 -0.000 4.967) 8.101 1.526 ( 5.482 0.000 -2.143) 5.886 1.799 ( -3.210 -0.000 3.795) 4.970 1.965 ( 8.785 0.000 -0.529) 8.801 2.149 ( -0.872 -0.000 -1.528) 1.759 2.218 ( -4.931 -0.000 -1.136) 5.060 2.298 ( 1.215 0.000 -2.721) 2.980 2.636 ( 3.515 0.000 -4.265) 5.527 2.697 ( -5.867 -0.000 -3.908) 7.049 2.795 ( -0.390 -0.000 0.501) 0.635 2.865 ( 2.881 0.000 -6.193) 6.830 2.952 ( 1.622 0.000 4.415) 4.703 3.101 ( 2.597 0.000 3.179) 4.105 3.168 ( -2.538 -0.000 5.275) 5.853 3.295 ( 0.464 0.000 1.455) 1.527 3.594 ( -2.332 -0.000 0.046) 2.332 3.704 ( 2.963 0.000 -0.974) 3.119 3.856 ( 0.068 0.000 -0.016) 0.070 4.049 ( 0.594 -0.000 -5.949) 5.979 4.673 ( -1.928 -0.000 -14.456) 14.584 5.211 ( 0.797 0.000 10.384) 10.415 6.005 ( -0.207 -0.000 -2.971) 2.978 6.299 ( -0.632 0.000 2.458) 2.538 6.388 ( -0.598 -0.000 1.727) 1.828 6.753 ( 0.497 0.000 15.392) 15.400 7.489 ( -1.328 -0.000 1.723) 2.176 7.938 ( 2.910 0.000 -0.769) 3.010 8.134 ( 0.665 -0.000 -3.409) 3.474 ======================= Grid point 156 (82/92) ======================= q-point: (-0.30 0.30 -0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.551 ( -10.222 -2.973 0.000) 10.646 0.917 ( -13.234 -5.620 0.000) 14.378 1.279 ( -0.463 2.595 -0.000) 2.636 1.597 ( -0.969 -6.652 0.000) 6.722 1.720 ( -1.901 2.758 -0.000) 3.350 2.063 ( -4.621 -4.675 0.000) 6.573 2.153 ( 8.173 -0.944 0.000) 8.227 2.230 ( -0.519 7.093 -0.000) 7.112 2.305 ( -0.855 -0.120 0.000) 0.864 2.608 ( -4.987 -0.109 0.000) 4.988 2.733 ( 1.148 -0.650 0.000) 1.319 2.791 ( -0.999 1.924 -0.000) 2.168 2.904 ( 1.866 -4.080 0.000) 4.487 2.954 ( 2.822 -2.648 0.000) 3.870 3.032 ( -2.763 0.594 -0.000) 2.826 3.116 ( 3.337 -4.395 0.000) 5.518 3.274 ( -1.508 2.826 -0.000) 3.203 3.587 ( -2.526 6.713 -0.000) 7.172 3.788 ( 3.273 -3.035 0.000) 4.463 3.849 ( -1.134 -0.575 0.000) 1.272 4.187 ( 2.828 4.532 -0.000) 5.341 4.835 ( -1.753 1.149 -0.000) 2.097 5.073 ( 0.653 -0.687 0.000) 0.948 6.040 ( 0.024 0.280 -0.000) 0.281 6.264 ( -0.515 0.429 -0.000) 0.670 6.376 ( -0.034 0.838 -0.000) 0.838 6.574 ( -0.323 -0.478 0.000) 0.578 7.444 ( -1.023 -0.607 0.000) 1.190 8.011 ( 3.226 -0.415 0.000) 3.253 8.154 ( -0.642 -1.165 0.000) 1.330 ======================= Grid point 157 (83/92) ======================= q-point: ( 0.70 -0.45 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 143 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.955 ( -7.116 -0.000 1.866) 7.356 1.410 ( -0.756 -0.000 0.449) 0.879 1.528 ( -2.717 -0.000 4.318) 5.101 1.642 ( -3.927 0.000 26.429) 26.719 1.747 ( -4.357 -0.000 -0.431) 4.378 2.061 ( -1.481 -0.000 -3.881) 4.155 2.129 ( 6.476 0.000 -0.095) 6.477 2.237 ( 1.460 0.000 5.987) 6.162 2.272 ( 0.448 -0.000 -2.641) 2.679 2.499 ( -5.247 -0.000 0.671) 5.289 2.638 ( 4.049 0.000 -3.857) 5.592 2.771 ( -0.287 -0.000 -6.389) 6.395 2.856 ( 1.616 0.000 3.922) 4.242 3.065 ( 2.050 0.000 3.233) 3.829 3.168 ( -0.004 0.000 0.488) 0.488 3.219 ( -1.588 -0.000 4.407) 4.685 3.347 ( 1.166 0.000 1.277) 1.730 3.558 ( -2.464 -0.000 2.340) 3.398 3.743 ( 3.872 0.000 -2.723) 4.733 3.858 ( 0.239 0.000 0.042) 0.243 3.933 ( 0.030 -0.000 -6.208) 6.208 4.289 ( -3.546 -0.000 -19.840) 20.155 5.427 ( 0.758 0.000 10.344) 10.372 5.937 ( -0.042 -0.000 -3.742) 3.743 6.356 ( -0.350 0.000 4.260) 4.274 6.411 ( -0.760 -0.000 2.101) 2.234 7.120 ( 1.684 0.000 18.243) 18.320 7.492 ( -1.601 -0.000 1.793) 2.404 7.938 ( 1.087 -0.000 -4.282) 4.418 8.075 ( 1.040 -0.000 -3.878) 4.015 ======================= Grid point 162 (84/92) ======================= q-point: (-0.31 0.44 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.791 ( 0.000 -5.150 3.125) 6.024 0.923 ( 0.000 -1.973 36.477) 36.530 1.354 ( -0.000 4.479 6.521) 7.911 1.487 ( 0.000 -8.233 -6.720) 10.627 1.735 ( -0.000 3.859 1.522) 4.148 2.046 ( 0.000 -7.028 3.633) 7.911 2.194 ( -0.000 7.256 -3.320) 7.979 2.238 ( -0.000 -0.316 -1.068) 1.114 2.327 ( 0.000 -1.995 2.807) 3.444 2.455 ( -0.000 1.225 -7.702) 7.798 2.781 ( 0.000 -1.148 1.291) 1.728 2.791 ( -0.000 2.959 0.843) 3.077 2.889 ( -0.000 1.376 -3.186) 3.470 3.001 ( 0.000 -3.712 2.261) 4.346 3.005 ( 0.000 -4.743 1.198) 4.892 3.211 ( 0.000 -5.844 4.077) 7.126 3.264 ( -0.000 5.594 1.479) 5.786 3.582 ( -0.000 6.852 1.941) 7.121 3.814 ( 0.000 -2.018 -1.889) 2.764 3.823 ( 0.000 -2.882 0.109) 2.884 4.121 ( -0.000 4.101 -8.249) 9.213 4.619 ( -0.000 0.968 -15.881) 15.911 5.224 ( 0.000 -0.542 10.594) 10.607 6.006 ( -0.000 0.447 -2.929) 2.963 6.287 ( 0.000 0.440 2.660) 2.696 6.384 ( -0.000 0.902 0.935) 1.299 6.803 ( 0.000 3.459 20.179) 20.473 7.445 ( 0.000 -0.600 1.189) 1.332 8.020 ( -0.000 -0.698 -3.184) 3.260 8.120 ( 0.000 -1.476 -2.140) 2.600 ======================= Grid point 163 (85/92) ======================= q-point: ( 0.69 -0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.901 ( -0.000 0.000 -0.831) 0.831 1.303 ( -0.000 0.000 -7.381) 7.381 1.648 ( 0.000 -0.000 8.004) 8.004 1.726 ( 0.000 -0.000 4.115) 4.115 1.940 ( 0.000 -0.000 6.981) 6.981 1.947 ( -0.000 0.000 -4.910) 4.910 2.095 ( -0.000 0.000 -7.374) 7.374 2.277 ( 0.000 -0.000 2.894) 2.894 2.401 ( 0.000 -0.000 8.304) 8.304 2.623 ( -0.000 0.000 -6.242) 6.242 2.642 ( -0.000 0.000 -2.471) 2.471 2.705 ( 0.000 -0.000 22.714) 22.714 2.966 ( 0.000 -0.000 4.378) 4.378 3.135 ( 0.000 -0.000 1.170) 1.170 3.154 ( -0.000 0.000 -0.747) 0.747 3.264 ( 0.000 -0.000 1.753) 1.753 3.351 ( -0.000 0.000 -2.052) 2.052 3.585 ( 0.000 -0.000 2.350) 2.350 3.774 ( 0.000 -0.000 0.122) 0.122 3.791 ( -0.000 0.000 -24.972) 24.972 3.828 ( -0.000 0.000 -3.833) 3.833 3.880 ( 0.000 -0.000 1.472) 1.472 5.623 ( 0.000 -0.000 9.054) 9.054 5.857 ( -0.000 0.000 -4.815) 4.815 6.434 ( 0.000 -0.000 4.014) 4.014 6.438 ( 0.000 -0.000 1.477) 1.477 7.447 ( 0.000 -0.000 13.427) 13.427 7.507 ( 0.000 -0.000 2.222) 2.222 7.830 ( -0.000 0.000 -7.106) 7.106 8.025 ( -0.000 0.000 -3.324) 3.324 ======================= Grid point 184 (86/92) ======================= q-point: (-0.36 0.36 -0.64) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.795 ( -10.299 0.000 -0.000) 10.299 1.278 ( -15.524 0.000 -0.000) 15.524 1.338 ( -6.814 0.000 -0.000) 6.814 1.559 ( 8.054 -0.000 0.000) 8.054 1.754 ( -3.598 0.000 -0.000) 3.598 1.970 ( 9.245 -0.000 0.000) 9.245 2.164 ( -0.203 0.000 -0.000) 0.203 2.231 ( -6.741 0.000 -0.000) 6.741 2.328 ( 0.432 -0.000 0.000) 0.432 2.691 ( 2.842 -0.000 0.000) 2.842 2.729 ( -4.330 0.000 -0.000) 4.330 2.798 ( -2.510 0.000 -0.000) 2.510 2.894 ( 1.849 -0.000 0.000) 1.849 2.945 ( 3.566 -0.000 0.000) 3.566 3.066 ( 3.152 -0.000 0.000) 3.152 3.095 ( -3.274 0.000 -0.000) 3.274 3.278 ( 0.272 -0.000 0.000) 0.272 3.589 ( -4.448 0.000 -0.000) 4.448 3.719 ( 4.964 -0.000 0.000) 4.964 3.857 ( 0.062 -0.000 0.000) 0.062 4.114 ( 0.761 -0.000 0.000) 0.761 4.863 ( -1.812 0.000 -0.000) 1.812 5.060 ( 1.071 -0.000 0.000) 1.071 6.039 ( -0.148 0.000 -0.000) 0.148 6.275 ( -0.805 0.000 -0.000) 0.805 6.371 ( -0.236 0.000 -0.000) 0.236 6.586 ( -0.293 0.000 -0.000) 0.293 7.472 ( -1.056 0.000 -0.000) 1.056 7.944 ( 3.398 -0.000 0.000) 3.398 8.168 ( 0.349 -0.000 0.000) 0.349 ======================= Grid point 191 (87/92) ======================= q-point: (-0.37 0.49 -0.63) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( -5.818 -0.000 11.195) 12.617 1.079 ( -10.762 -0.000 22.230) 24.698 1.317 ( -1.141 0.000 6.009) 6.117 1.567 ( -0.599 -0.000 -5.536) 5.568 1.735 ( -3.074 -0.000 1.844) 3.585 2.131 ( -0.726 -0.000 -2.730) 2.825 2.148 ( 7.984 0.000 -1.264) 8.084 2.149 ( -1.378 -0.000 3.088) 3.381 2.304 ( 0.390 0.000 -0.726) 0.824 2.561 ( -7.128 -0.000 -4.505) 8.432 2.710 ( 3.529 0.000 -3.145) 4.727 2.793 ( 0.047 0.000 2.466) 2.466 2.889 ( -0.566 -0.000 -5.488) 5.517 2.999 ( 2.721 0.000 3.216) 4.213 3.116 ( -2.254 -0.000 5.691) 6.121 3.146 ( 1.625 0.000 1.461) 2.186 3.311 ( 0.877 0.000 2.090) 2.266 3.513 ( -3.712 -0.000 2.156) 4.292 3.796 ( 4.072 0.000 -2.717) 4.895 3.855 ( -0.091 -0.000 0.083) 0.123 4.065 ( 0.725 -0.000 -6.539) 6.579 4.631 ( -1.882 -0.000 -15.499) 15.613 5.225 ( 0.505 0.000 10.546) 10.558 6.002 ( -0.062 -0.000 -3.018) 3.019 6.287 ( -0.443 0.000 2.718) 2.754 6.379 ( -0.314 0.000 1.163) 1.204 6.766 ( 0.623 0.000 16.918) 16.930 7.463 ( -1.085 -0.000 1.209) 1.624 7.996 ( 2.540 0.000 -1.941) 3.197 8.139 ( -0.155 -0.000 -2.589) 2.594 ======================= Grid point 196 (88/92) ======================= q-point: (-0.38 0.38 -0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.429 ( 0.000 -4.125 0.000) 4.125 0.760 ( 0.000 -6.510 0.000) 6.510 1.287 ( -0.000 5.015 -0.000) 5.015 1.575 ( 0.000 -10.119 0.000) 10.119 1.699 ( -0.000 3.047 -0.000) 3.047 2.011 ( 0.000 -5.749 0.000) 5.749 2.228 ( -0.000 7.427 -0.000) 7.427 2.257 ( 0.000 -2.067 0.000) 2.067 2.294 ( 0.000 -0.332 0.000) 0.332 2.534 ( -0.000 1.662 -0.000) 1.662 2.762 ( 0.000 -0.023 0.000) 0.023 2.766 ( -0.000 0.309 -0.000) 0.309 2.926 ( 0.000 -3.855 0.000) 3.855 2.986 ( 0.000 -1.374 0.000) 1.374 3.001 ( -0.000 1.022 -0.000) 1.022 3.160 ( 0.000 -7.947 0.000) 7.947 3.249 ( -0.000 5.991 -0.000) 5.991 3.561 ( -0.000 7.041 -0.000) 7.041 3.822 ( 0.000 -2.868 0.000) 2.868 3.836 ( 0.000 -2.837 0.000) 2.837 4.218 ( -0.000 6.130 -0.000) 6.130 4.814 ( -0.000 1.082 -0.000) 1.082 5.080 ( 0.000 -0.753 0.000) 0.753 6.041 ( -0.000 0.285 -0.000) 0.285 6.259 ( -0.000 0.494 -0.000) 0.494 6.376 ( -0.000 0.909 -0.000) 0.909 6.571 ( 0.000 -0.528 0.000) 0.528 7.432 ( 0.000 -0.801 0.000) 0.801 8.052 ( 0.000 -0.158 0.000) 0.158 8.142 ( 0.000 -1.302 0.000) 1.302 ======================= Grid point 197 (89/92) ======================= q-point: ( 0.62 -0.38 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.880 ( 0.000 -0.000 2.208) 2.208 1.420 ( -0.000 0.000 -5.869) 5.869 1.479 ( 0.000 -0.000 9.365) 9.365 1.598 ( 0.000 -0.000 29.425) 29.425 1.699 ( -0.000 0.000 -0.254) 0.254 2.044 ( -0.000 0.000 -4.837) 4.837 2.219 ( 0.000 -0.000 1.407) 1.407 2.255 ( 0.000 -0.000 7.006) 7.006 2.268 ( -0.000 0.000 -9.974) 9.974 2.431 ( 0.000 -0.000 6.453) 6.453 2.700 ( -0.000 0.000 -3.541) 3.541 2.748 ( -0.000 0.000 -6.709) 6.709 2.875 ( 0.000 -0.000 4.872) 4.872 3.095 ( 0.000 -0.000 2.621) 2.621 3.168 ( -0.000 0.000 -0.238) 0.238 3.197 ( 0.000 -0.000 5.250) 5.250 3.360 ( 0.000 -0.000 1.065) 1.065 3.528 ( 0.000 -0.000 3.198) 3.198 3.791 ( -0.000 0.000 -1.945) 1.945 3.861 ( 0.000 -0.000 0.606) 0.606 3.933 ( -0.000 0.000 -6.900) 6.900 4.246 ( -0.000 0.000 -21.749) 21.749 5.435 ( 0.000 -0.000 10.520) 10.520 5.937 ( -0.000 0.000 -3.695) 3.695 6.352 ( 0.000 -0.000 4.226) 4.226 6.403 ( 0.000 -0.000 1.862) 1.862 7.139 ( 0.000 -0.000 18.634) 18.634 7.474 ( 0.000 -0.000 1.428) 1.428 7.950 ( -0.000 0.000 -5.222) 5.222 8.086 ( -0.000 0.000 -3.017) 3.017 ======================= Grid point 225 (90/92) ======================= q-point: (-0.43 0.43 -0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.580 ( -9.463 0.000 -0.000) 9.463 0.970 ( -12.975 0.000 -0.000) 12.975 1.253 ( -1.723 0.000 -0.000) 1.723 1.653 ( 1.124 -0.000 0.000) 1.124 1.693 ( -2.182 0.000 -0.000) 2.182 2.120 ( -3.123 0.000 -0.000) 3.123 2.158 ( -0.289 0.000 -0.000) 0.289 2.161 ( 8.726 -0.000 0.000) 8.726 2.310 ( -1.374 0.000 -0.000) 1.374 2.610 ( -6.422 0.000 -0.000) 6.422 2.741 ( 1.945 -0.000 0.000) 1.945 2.770 ( -0.779 0.000 -0.000) 0.779 2.931 ( 1.605 -0.000 0.000) 1.605 3.007 ( 2.085 -0.000 0.000) 2.085 3.026 ( -2.985 0.000 -0.000) 2.985 3.129 ( 2.549 -0.000 0.000) 2.549 3.287 ( 0.464 -0.000 0.000) 0.464 3.489 ( -4.034 0.000 -0.000) 4.034 3.827 ( 4.306 -0.000 0.000) 4.306 3.855 ( -0.138 0.000 -0.000) 0.138 4.137 ( 1.102 -0.000 0.000) 1.102 4.824 ( -1.738 0.000 -0.000) 1.738 5.079 ( 0.715 -0.000 0.000) 0.715 6.038 ( 0.010 -0.000 0.000) 0.010 6.260 ( -0.578 0.000 -0.000) 0.578 6.368 ( -0.093 0.000 -0.000) 0.093 6.579 ( -0.283 0.000 -0.000) 0.283 7.450 ( -0.888 0.000 -0.000) 0.888 8.015 ( 3.144 -0.000 0.000) 3.144 8.165 ( -0.572 0.000 -0.000) 0.572 ======================= Grid point 232 (91/92) ======================= q-point: ( 0.56 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.839 ( 0.000 -0.000 1.765) 1.765 0.942 ( 0.000 -0.000 35.817) 35.817 1.314 ( 0.000 -0.000 7.047) 7.047 1.549 ( -0.000 0.000 -7.285) 7.285 1.698 ( 0.000 -0.000 0.815) 0.815 2.122 ( -0.000 0.000 -3.142) 3.142 2.141 ( 0.000 -0.000 4.554) 4.554 2.231 ( -0.000 0.000 -2.069) 2.069 2.350 ( 0.000 -0.000 3.414) 3.414 2.443 ( -0.000 0.000 -7.405) 7.405 2.757 ( -0.000 0.000 -1.640) 1.640 2.794 ( 0.000 -0.000 3.263) 3.263 2.870 ( -0.000 0.000 -5.850) 5.850 3.041 ( 0.000 -0.000 2.952) 2.952 3.083 ( 0.000 -0.000 5.554) 5.554 3.163 ( 0.000 -0.000 0.504) 0.504 3.321 ( 0.000 -0.000 2.434) 2.434 3.471 ( 0.000 -0.000 2.454) 2.454 3.841 ( -0.000 0.000 -2.830) 2.830 3.854 ( 0.000 -0.000 0.152) 0.152 4.073 ( -0.000 0.000 -6.897) 6.897 4.609 ( -0.000 0.000 -16.022) 16.022 5.230 ( 0.000 -0.000 10.609) 10.609 6.002 ( -0.000 0.000 -3.050) 3.050 6.283 ( 0.000 -0.000 2.828) 2.828 6.375 ( 0.000 -0.000 0.938) 0.938 6.773 ( 0.000 -0.000 17.726) 17.726 7.451 ( 0.000 -0.000 0.989) 0.989 8.026 ( -0.000 0.000 -2.755) 2.755 8.135 ( -0.000 0.000 -1.962) 1.962 ======================= Grid point 267 (92/92) ======================= q-point: (-0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.468 ( -0.000 0.000 -0.000) 0.000 0.821 ( -0.000 0.000 -0.000) 0.000 1.242 ( -0.000 0.000 -0.000) 0.000 1.650 ( -0.000 0.000 -0.000) 0.000 1.670 ( -0.000 0.000 0.000) 0.000 2.095 ( -0.000 0.000 -0.000) 0.000 2.154 ( -0.000 0.000 -0.000) 0.000 2.276 ( -0.000 0.000 -0.000) 0.000 2.293 ( -0.000 0.000 -0.000) 0.000 2.518 ( -0.000 0.000 0.000) 0.000 2.762 ( -0.000 0.000 0.000) 0.000 2.763 ( -0.000 0.000 -0.000) 0.000 2.950 ( 0.000 0.000 -0.000) 0.000 2.992 ( 0.000 0.000 0.000) 0.000 3.027 ( 0.000 0.000 -0.000) 0.000 3.157 ( 0.000 0.000 -0.000) 0.000 3.293 ( 0.000 0.000 -0.000) 0.000 3.446 ( 0.000 0.000 -0.000) 0.000 3.853 ( 0.000 0.000 -0.000) 0.000 3.873 ( 0.000 0.000 -0.000) 0.000 4.149 ( 0.000 0.000 -0.000) 0.000 4.804 ( 0.000 0.000 -0.000) 0.000 5.087 ( -0.000 0.000 0.000) 0.000 6.038 ( -0.000 0.000 -0.000) 0.000 6.254 ( -0.000 0.000 0.000) 0.000 6.367 ( -0.000 0.000 -0.000) 0.000 6.576 ( 0.000 0.000 0.000) 0.000 7.440 ( 0.000 0.000 -0.000) 0.000 8.053 ( -0.000 0.000 -0.000) 0.000 8.154 ( -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 3/13440 10.0 132.203 102.897 98.090 -0.000 0.000 -0.000 3/13440 20.0 31.317 23.069 39.121 -0.000 0.000 -0.000 3/13440 30.0 12.719 8.901 19.490 -0.000 0.000 -0.000 3/13440 40.0 7.367 5.083 12.723 -0.000 0.000 -0.000 3/13440 50.0 5.117 3.532 9.576 -0.000 0.000 -0.000 3/13440 60.0 3.924 2.722 7.796 -0.000 0.000 -0.000 3/13440 70.0 3.193 2.227 6.653 -0.000 0.000 -0.000 3/13440 80.0 2.700 1.894 5.851 -0.000 0.000 -0.000 3/13440 90.0 2.345 1.653 5.250 -0.000 0.000 -0.000 3/13440 100.0 2.076 1.471 4.778 -0.000 0.000 -0.000 3/13440 110.0 1.865 1.327 4.394 -0.000 0.000 -0.000 3/13440 120.0 1.695 1.211 4.073 -0.000 0.000 -0.000 3/13440 130.0 1.555 1.114 3.799 -0.000 0.000 -0.000 3/13440 140.0 1.437 1.032 3.562 -0.000 0.000 -0.000 3/13440 150.0 1.336 0.962 3.354 -0.000 0.000 -0.000 3/13440 160.0 1.249 0.902 3.169 -0.000 0.000 -0.000 3/13440 170.0 1.173 0.849 3.004 -0.000 0.000 -0.000 3/13440 180.0 1.106 0.801 2.856 -0.000 0.000 -0.000 3/13440 190.0 1.046 0.759 2.722 -0.000 0.000 -0.000 3/13440 200.0 0.993 0.722 2.600 -0.000 0.000 -0.000 3/13440 210.0 0.944 0.688 2.488 -0.000 0.000 -0.000 3/13440 220.0 0.901 0.657 2.385 -0.000 0.000 -0.000 3/13440 230.0 0.861 0.629 2.291 -0.000 0.000 -0.000 3/13440 240.0 0.825 0.603 2.204 -0.000 0.000 -0.000 3/13440 250.0 0.792 0.579 2.123 -0.000 0.000 -0.000 3/13440 260.0 0.761 0.557 2.048 -0.000 0.000 -0.000 3/13440 270.0 0.732 0.537 1.977 -0.000 0.000 -0.000 3/13440 280.0 0.706 0.518 1.912 -0.000 0.000 -0.000 3/13440 290.0 0.682 0.500 1.851 -0.000 0.000 -0.000 3/13440 300.0 0.659 0.484 1.793 -0.000 0.000 -0.000 3/13440 310.0 0.638 0.468 1.739 -0.000 0.000 -0.000 3/13440 320.0 0.618 0.454 1.688 -0.000 0.000 -0.000 3/13440 330.0 0.599 0.440 1.640 -0.000 0.000 -0.000 3/13440 340.0 0.581 0.428 1.595 -0.000 0.000 -0.000 3/13440 350.0 0.565 0.416 1.552 -0.000 0.000 -0.000 3/13440 360.0 0.549 0.404 1.511 -0.000 0.000 -0.000 3/13440 370.0 0.534 0.394 1.472 -0.000 0.000 -0.000 3/13440 380.0 0.520 0.383 1.435 -0.000 0.000 -0.000 3/13440 390.0 0.507 0.374 1.400 -0.000 0.000 -0.000 3/13440 400.0 0.494 0.364 1.367 -0.000 0.000 -0.000 3/13440 410.0 0.482 0.356 1.335 -0.000 0.000 -0.000 3/13440 420.0 0.471 0.347 1.305 -0.000 0.000 -0.000 3/13440 430.0 0.460 0.339 1.276 -0.000 0.000 -0.000 3/13440 440.0 0.449 0.332 1.248 -0.000 0.000 -0.000 3/13440 450.0 0.439 0.324 1.222 -0.000 0.000 -0.000 3/13440 460.0 0.430 0.318 1.196 -0.000 0.000 -0.000 3/13440 470.0 0.421 0.311 1.172 -0.000 0.000 -0.000 3/13440 480.0 0.412 0.304 1.148 -0.000 0.000 -0.000 3/13440 490.0 0.403 0.298 1.126 -0.000 0.000 -0.000 3/13440 500.0 0.395 0.292 1.104 -0.000 0.000 -0.000 3/13440 510.0 0.388 0.287 1.083 -0.000 0.000 -0.000 3/13440 520.0 0.380 0.281 1.063 -0.000 0.000 -0.000 3/13440 530.0 0.373 0.276 1.044 -0.000 0.000 -0.000 3/13440 540.0 0.366 0.271 1.025 -0.000 0.000 -0.000 3/13440 550.0 0.360 0.266 1.007 -0.000 0.000 -0.000 3/13440 560.0 0.353 0.261 0.989 -0.000 0.000 -0.000 3/13440 570.0 0.347 0.257 0.973 -0.000 0.000 -0.000 3/13440 580.0 0.341 0.253 0.956 -0.000 0.000 -0.000 3/13440 590.0 0.335 0.248 0.941 -0.000 0.000 -0.000 3/13440 600.0 0.330 0.244 0.925 -0.000 0.000 -0.000 3/13440 610.0 0.324 0.240 0.911 -0.000 0.000 -0.000 3/13440 620.0 0.319 0.236 0.896 -0.000 0.000 -0.000 3/13440 630.0 0.314 0.233 0.883 -0.000 0.000 -0.000 3/13440 640.0 0.309 0.229 0.869 -0.000 0.000 -0.000 3/13440 650.0 0.304 0.226 0.856 -0.000 0.000 -0.000 3/13440 660.0 0.300 0.222 0.844 -0.000 0.000 -0.000 3/13440 670.0 0.295 0.219 0.831 -0.000 0.000 -0.000 3/13440 680.0 0.291 0.216 0.819 -0.000 0.000 -0.000 3/13440 690.0 0.287 0.213 0.808 -0.000 0.000 -0.000 3/13440 700.0 0.283 0.210 0.797 -0.000 0.000 -0.000 3/13440 710.0 0.279 0.207 0.786 -0.000 0.000 -0.000 3/13440 720.0 0.275 0.204 0.775 -0.000 0.000 -0.000 3/13440 730.0 0.271 0.201 0.765 -0.000 0.000 -0.000 3/13440 740.0 0.268 0.198 0.754 -0.000 0.000 -0.000 3/13440 750.0 0.264 0.196 0.745 -0.000 0.000 -0.000 3/13440 760.0 0.260 0.193 0.735 -0.000 0.000 -0.000 3/13440 770.0 0.257 0.191 0.726 -0.000 0.000 -0.000 3/13440 780.0 0.254 0.188 0.717 -0.000 0.000 -0.000 3/13440 790.0 0.251 0.186 0.708 -0.000 0.000 -0.000 3/13440 800.0 0.247 0.184 0.699 -0.000 0.000 -0.000 3/13440 810.0 0.244 0.181 0.691 -0.000 0.000 -0.000 3/13440 820.0 0.241 0.179 0.682 -0.000 0.000 -0.000 3/13440 830.0 0.239 0.177 0.674 -0.000 0.000 -0.000 3/13440 840.0 0.236 0.175 0.666 -0.000 0.000 -0.000 3/13440 850.0 0.233 0.173 0.659 -0.000 0.000 -0.000 3/13440 860.0 0.230 0.171 0.651 -0.000 0.000 -0.000 3/13440 870.0 0.228 0.169 0.644 -0.000 0.000 -0.000 3/13440 880.0 0.225 0.167 0.637 -0.000 0.000 -0.000 3/13440 890.0 0.223 0.165 0.630 -0.000 0.000 -0.000 3/13440 900.0 0.220 0.163 0.623 -0.000 0.000 -0.000 3/13440 910.0 0.218 0.162 0.616 -0.000 0.000 -0.000 3/13440 920.0 0.215 0.160 0.610 -0.000 0.000 -0.000 3/13440 930.0 0.213 0.158 0.603 -0.000 0.000 -0.000 3/13440 940.0 0.211 0.157 0.597 -0.000 0.000 -0.000 3/13440 950.0 0.209 0.155 0.591 -0.000 0.000 -0.000 3/13440 960.0 0.206 0.153 0.585 -0.000 0.000 -0.000 3/13440 970.0 0.204 0.152 0.579 -0.000 0.000 -0.000 3/13440 980.0 0.202 0.150 0.573 -0.000 0.000 -0.000 3/13440 990.0 0.200 0.149 0.567 -0.000 0.000 -0.000 3/13440 1000.0 0.198 0.147 0.562 -0.000 0.000 -0.000 3/13440 Thermal conductivity related properties were written into "kappa-m14112.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:05:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|