----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:32:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.393589745000000 -3.474162005000000 0.000000000000000 b 4.393589745000000 3.474162005000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.835645810000000 Atomic positions (fractional): *1 Na 0.47433888637655 0.16462895881521 0.25000000000000 22.990 2 Na 0.52566111362345 0.83537104118479 0.75000000000000 22.990 3 Na 0.83537104118479 0.52566111362345 0.25000000000000 22.990 4 Na 0.16462895881521 0.47433888637655 0.75000000000000 22.990 *5 As 0.70964263726606 0.29035736273394 0.75000000000000 74.922 6 As 0.29035736273394 0.70964263726606 0.25000000000000 74.922 *7 Au 0.00000000000000 0.00000000000000 0.50000000000000 196.967 8 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.787179490000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.948324010000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.835645810000000 Atomic positions (fractional): *1 Na 0.31948392259588 0.84514503621933 0.25000000000000 22.990 > 1 2 Na 0.68051607740412 0.15485496378067 0.75000000000000 22.990 > 2 3 Na 0.68051607740412 0.84514503621933 0.25000000000000 22.990 > 3 4 Na 0.31948392259588 0.15485496378067 0.75000000000000 22.990 > 4 5 Na 0.81948392259588 0.34514503621933 0.25000000000000 22.990 > 1 6 Na 0.18051607740412 0.65485496378067 0.75000000000000 22.990 > 2 7 Na 0.18051607740412 0.34514503621933 0.25000000000000 22.990 > 3 8 Na 0.81948392259588 0.65485496378067 0.75000000000000 22.990 > 4 *9 As 0.50000000000000 0.79035736273394 0.75000000000000 74.922 > 5 10 As 0.50000000000000 0.20964263726606 0.25000000000000 74.922 > 6 11 As 0.00000000000000 0.29035736273394 0.75000000000000 74.922 > 5 12 As 0.00000000000000 0.70964263726606 0.25000000000000 74.922 > 6 *13 Au 0.00000000000000 0.00000000000000 0.50000000000000 196.967 > 7 14 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 > 8 15 Au 0.50000000000000 0.50000000000000 0.50000000000000 196.967 > 7 16 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 17.574358980000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.896648020000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.671291620000000 Atomic positions (fractional): *1 Na 0.15974196129794 0.42257251810967 0.12500000000000 22.990 > 1 2 Na 0.65974196129794 0.42257251810967 0.12500000000000 22.990 > 1 3 Na 0.15974196129794 0.92257251810967 0.12500000000000 22.990 > 1 4 Na 0.65974196129794 0.92257251810967 0.12500000000000 22.990 > 1 5 Na 0.15974196129794 0.42257251810967 0.62500000000000 22.990 > 1 6 Na 0.65974196129794 0.42257251810967 0.62500000000000 22.990 > 1 7 Na 0.15974196129794 0.92257251810967 0.62500000000000 22.990 > 1 8 Na 0.65974196129794 0.92257251810967 0.62500000000000 22.990 > 1 9 Na 0.34025803870206 0.07742748189033 0.37500000000000 22.990 > 2 10 Na 0.84025803870206 0.07742748189033 0.37500000000000 22.990 > 2 11 Na 0.34025803870206 0.57742748189033 0.37500000000000 22.990 > 2 12 Na 0.84025803870206 0.57742748189033 0.37500000000000 22.990 > 2 13 Na 0.34025803870206 0.07742748189033 0.87500000000000 22.990 > 2 14 Na 0.84025803870206 0.07742748189033 0.87500000000000 22.990 > 2 15 Na 0.34025803870206 0.57742748189033 0.87500000000000 22.990 > 2 16 Na 0.84025803870206 0.57742748189033 0.87500000000000 22.990 > 2 17 Na 0.34025803870206 0.42257251810967 0.12500000000000 22.990 > 3 18 Na 0.84025803870206 0.42257251810967 0.12500000000000 22.990 > 3 19 Na 0.34025803870206 0.92257251810967 0.12500000000000 22.990 > 3 20 Na 0.84025803870206 0.92257251810967 0.12500000000000 22.990 > 3 21 Na 0.34025803870206 0.42257251810967 0.62500000000000 22.990 > 3 22 Na 0.84025803870206 0.42257251810967 0.62500000000000 22.990 > 3 23 Na 0.34025803870206 0.92257251810967 0.62500000000000 22.990 > 3 24 Na 0.84025803870206 0.92257251810967 0.62500000000000 22.990 > 3 25 Na 0.15974196129794 0.07742748189033 0.37500000000000 22.990 > 4 26 Na 0.65974196129794 0.07742748189033 0.37500000000000 22.990 > 4 27 Na 0.15974196129794 0.57742748189033 0.37500000000000 22.990 > 4 28 Na 0.65974196129794 0.57742748189033 0.37500000000000 22.990 > 4 29 Na 0.15974196129794 0.07742748189033 0.87500000000000 22.990 > 4 30 Na 0.65974196129794 0.07742748189033 0.87500000000000 22.990 > 4 31 Na 0.15974196129794 0.57742748189033 0.87500000000000 22.990 > 4 32 Na 0.65974196129794 0.57742748189033 0.87500000000000 22.990 > 4 33 Na 0.40974196129794 0.17257251810967 0.12500000000000 22.990 > 1 34 Na 0.90974196129794 0.17257251810967 0.12500000000000 22.990 > 1 35 Na 0.40974196129794 0.67257251810967 0.12500000000000 22.990 > 1 36 Na 0.90974196129794 0.67257251810967 0.12500000000000 22.990 > 1 37 Na 0.40974196129794 0.17257251810967 0.62500000000000 22.990 > 1 38 Na 0.90974196129794 0.17257251810967 0.62500000000000 22.990 > 1 39 Na 0.40974196129794 0.67257251810967 0.62500000000000 22.990 > 1 40 Na 0.90974196129794 0.67257251810967 0.62500000000000 22.990 > 1 41 Na 0.09025803870206 0.32742748189033 0.37500000000000 22.990 > 2 42 Na 0.59025803870206 0.32742748189033 0.37500000000000 22.990 > 2 43 Na 0.09025803870206 0.82742748189033 0.37500000000000 22.990 > 2 44 Na 0.59025803870206 0.82742748189033 0.37500000000000 22.990 > 2 45 Na 0.09025803870206 0.32742748189033 0.87500000000000 22.990 > 2 46 Na 0.59025803870206 0.32742748189033 0.87500000000000 22.990 > 2 47 Na 0.09025803870206 0.82742748189033 0.87500000000000 22.990 > 2 48 Na 0.59025803870206 0.82742748189033 0.87500000000000 22.990 > 2 49 Na 0.09025803870206 0.17257251810967 0.12500000000000 22.990 > 3 50 Na 0.59025803870206 0.17257251810967 0.12500000000000 22.990 > 3 51 Na 0.09025803870206 0.67257251810967 0.12500000000000 22.990 > 3 52 Na 0.59025803870206 0.67257251810967 0.12500000000000 22.990 > 3 53 Na 0.09025803870206 0.17257251810967 0.62500000000000 22.990 > 3 54 Na 0.59025803870206 0.17257251810967 0.62500000000000 22.990 > 3 55 Na 0.09025803870206 0.67257251810967 0.62500000000000 22.990 > 3 56 Na 0.59025803870206 0.67257251810967 0.62500000000000 22.990 > 3 57 Na 0.40974196129794 0.32742748189033 0.37500000000000 22.990 > 4 58 Na 0.90974196129794 0.32742748189033 0.37500000000000 22.990 > 4 59 Na 0.40974196129794 0.82742748189033 0.37500000000000 22.990 > 4 60 Na 0.90974196129794 0.82742748189033 0.37500000000000 22.990 > 4 61 Na 0.40974196129794 0.32742748189033 0.87500000000000 22.990 > 4 62 Na 0.90974196129794 0.32742748189033 0.87500000000000 22.990 > 4 63 Na 0.40974196129794 0.82742748189033 0.87500000000000 22.990 > 4 64 Na 0.90974196129794 0.82742748189033 0.87500000000000 22.990 > 4 *65 As 0.25000000000000 0.39517868136697 0.37500000000000 74.922 > 5 66 As 0.75000000000000 0.39517868136697 0.37500000000000 74.922 > 5 67 As 0.25000000000000 0.89517868136697 0.37500000000000 74.922 > 5 68 As 0.75000000000000 0.89517868136697 0.37500000000000 74.922 > 5 69 As 0.25000000000000 0.39517868136697 0.87500000000000 74.922 > 5 70 As 0.75000000000000 0.39517868136697 0.87500000000000 74.922 > 5 71 As 0.25000000000000 0.89517868136697 0.87500000000000 74.922 > 5 72 As 0.75000000000000 0.89517868136697 0.87500000000000 74.922 > 5 73 As 0.25000000000000 0.10482131863303 0.12500000000000 74.922 > 6 74 As 0.75000000000000 0.10482131863303 0.12500000000000 74.922 > 6 75 As 0.25000000000000 0.60482131863303 0.12500000000000 74.922 > 6 76 As 0.75000000000000 0.60482131863303 0.12500000000000 74.922 > 6 77 As 0.25000000000000 0.10482131863303 0.62500000000000 74.922 > 6 78 As 0.75000000000000 0.10482131863303 0.62500000000000 74.922 > 6 79 As 0.25000000000000 0.60482131863303 0.62500000000000 74.922 > 6 80 As 0.75000000000000 0.60482131863303 0.62500000000000 74.922 > 6 81 As 0.00000000000000 0.14517868136697 0.37500000000000 74.922 > 5 82 As 0.50000000000000 0.14517868136697 0.37500000000000 74.922 > 5 83 As 0.00000000000000 0.64517868136697 0.37500000000000 74.922 > 5 84 As 0.50000000000000 0.64517868136697 0.37500000000000 74.922 > 5 85 As 0.00000000000000 0.14517868136697 0.87500000000000 74.922 > 5 86 As 0.50000000000000 0.14517868136697 0.87500000000000 74.922 > 5 87 As 0.00000000000000 0.64517868136697 0.87500000000000 74.922 > 5 88 As 0.50000000000000 0.64517868136697 0.87500000000000 74.922 > 5 89 As 0.00000000000000 0.35482131863303 0.12500000000000 74.922 > 6 90 As 0.50000000000000 0.35482131863303 0.12500000000000 74.922 > 6 91 As 0.00000000000000 0.85482131863303 0.12500000000000 74.922 > 6 92 As 0.50000000000000 0.85482131863303 0.12500000000000 74.922 > 6 93 As 0.00000000000000 0.35482131863303 0.62500000000000 74.922 > 6 94 As 0.50000000000000 0.35482131863303 0.62500000000000 74.922 > 6 95 As 0.00000000000000 0.85482131863303 0.62500000000000 74.922 > 6 96 As 0.50000000000000 0.85482131863303 0.62500000000000 74.922 > 6 *97 Au 0.00000000000000 0.00000000000000 0.25000000000000 196.967 > 7 98 Au 0.50000000000000 0.00000000000000 0.25000000000000 196.967 > 7 99 Au 0.00000000000000 0.50000000000000 0.25000000000000 196.967 > 7 100 Au 0.50000000000000 0.50000000000000 0.25000000000000 196.967 > 7 101 Au 0.00000000000000 0.00000000000000 0.75000000000000 196.967 > 7 102 Au 0.50000000000000 0.00000000000000 0.75000000000000 196.967 > 7 103 Au 0.00000000000000 0.50000000000000 0.75000000000000 196.967 > 7 104 Au 0.50000000000000 0.50000000000000 0.75000000000000 196.967 > 7 105 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 > 8 106 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 > 8 107 Au 0.00000000000000 0.50000000000000 0.00000000000000 196.967 > 8 108 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 > 8 109 Au 0.00000000000000 0.00000000000000 0.50000000000000 196.967 > 8 110 Au 0.50000000000000 0.00000000000000 0.50000000000000 196.967 > 8 111 Au 0.00000000000000 0.50000000000000 0.50000000000000 196.967 > 8 112 Au 0.50000000000000 0.50000000000000 0.50000000000000 196.967 > 8 113 Au 0.25000000000000 0.25000000000000 0.25000000000000 196.967 > 7 114 Au 0.75000000000000 0.25000000000000 0.25000000000000 196.967 > 7 115 Au 0.25000000000000 0.75000000000000 0.25000000000000 196.967 > 7 116 Au 0.75000000000000 0.75000000000000 0.25000000000000 196.967 > 7 117 Au 0.25000000000000 0.25000000000000 0.75000000000000 196.967 > 7 118 Au 0.75000000000000 0.25000000000000 0.75000000000000 196.967 > 7 119 Au 0.25000000000000 0.75000000000000 0.75000000000000 196.967 > 7 120 Au 0.75000000000000 0.75000000000000 0.75000000000000 196.967 > 7 121 Au 0.25000000000000 0.25000000000000 0.00000000000000 196.967 > 8 122 Au 0.75000000000000 0.25000000000000 0.00000000000000 196.967 > 8 123 Au 0.25000000000000 0.75000000000000 0.00000000000000 196.967 > 8 124 Au 0.75000000000000 0.75000000000000 0.00000000000000 196.967 > 8 125 Au 0.25000000000000 0.25000000000000 0.50000000000000 196.967 > 8 126 Au 0.75000000000000 0.25000000000000 0.50000000000000 196.967 > 8 127 Au 0.25000000000000 0.75000000000000 0.50000000000000 196.967 > 8 128 Au 0.75000000000000 0.75000000000000 0.50000000000000 196.967 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 31.7524139 0.0000000 0.0000000 0.0000000 11.5750000 0.0000000 0.0000000 0.0000000 60.2219854 -------------------------- Born effective charges -------------------------- 1 Na 1.2182082 0.0156684 0.0000000 -0.2090310 1.1322348 0.0000000 0.0000000 0.0000000 1.5300492 2 Na 1.2182082 0.0156684 0.0000000 -0.2090310 1.1322348 0.0000000 0.0000000 0.0000000 1.5300492 3 Na 1.2182082 -0.0156684 0.0000000 0.2090310 1.1322348 0.0000000 0.0000000 0.0000000 1.5300492 4 Na 1.2182082 -0.0156684 0.0000000 0.2090310 1.1322348 0.0000000 0.0000000 0.0000000 1.5300492 5 As -2.1201806 0.0000000 0.0000000 0.0000000 -3.0404790 0.0000000 0.0000000 0.0000000 -4.9536605 6 As -2.1201806 0.0000000 0.0000000 0.0000000 -3.0404790 0.0000000 0.0000000 0.0000000 -4.9536605 7 Au -0.3162358 0.0000000 0.0000000 0.0000000 0.7760094 0.6914408 0.0000000 6.9014073 1.8935621 8 Au -0.3162358 0.0000000 0.0000000 0.0000000 0.7760094 -0.6914408 0.0000000 -6.9014073 1.8935621 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 384/384 Permutation basis: 5712/5712 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 697 Number of blocks in projector: 697 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: 146 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 121 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 121 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 121 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 110 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 78 Use standard eigh solver. Tree of FC basis block matrices: - (697, 684), data: False |-- (78, 78), data: True |-- (110, 108), data: True |-- (121, 118), data: True |-- (121, 118), data: True |-- (121, 118), data: True |-- (146, 144), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 160 - Time: 0.694 Solver_block: 160 / 160 - Time: 0.458 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.167 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 384/384 Permutation basis: 5712/5712 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 697 Number of blocks in projector: 697 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: 146 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 121 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 121 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 121 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 110 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 78 Use standard eigh solver. Tree of FC basis block matrices: - (697, 684), data: False |-- (78, 78), data: True |-- (110, 108), data: True |-- (121, 118), data: True |-- (121, 118), data: True |-- (121, 118), data: True |-- (146, 144), 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 22:32:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:32:43]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.393589745000000 -3.474162005000000 0.000000000000000 b 4.393589745000000 3.474162005000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.835645810000000 Atomic positions (fractional): 1 Na 0.47433888637655 0.16462895881521 0.25000000000000 22.990 2 Na 0.52566111362345 0.83537104118479 0.75000000000000 22.990 3 Na 0.83537104118479 0.52566111362345 0.25000000000000 22.990 4 Na 0.16462895881521 0.47433888637655 0.75000000000000 22.990 5 As 0.70964263726606 0.29035736273394 0.75000000000000 74.922 6 As 0.29035736273394 0.70964263726606 0.25000000000000 74.922 7 Au 0.00000000000000 0.00000000000000 0.50000000000000 196.967 8 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.574358980000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.896648020000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.671291620000000 Atomic positions (fractional): 1 Na 0.15974196129794 0.42257251810967 0.12500000000000 22.990 > 1 2 Na 0.65974196129794 0.42257251810967 0.12500000000000 22.990 > 1 3 Na 0.15974196129794 0.92257251810967 0.12500000000000 22.990 > 1 4 Na 0.65974196129794 0.92257251810967 0.12500000000000 22.990 > 1 5 Na 0.15974196129794 0.42257251810967 0.62500000000000 22.990 > 1 6 Na 0.65974196129794 0.42257251810967 0.62500000000000 22.990 > 1 7 Na 0.15974196129794 0.92257251810967 0.62500000000000 22.990 > 1 8 Na 0.65974196129794 0.92257251810967 0.62500000000000 22.990 > 1 9 Na 0.34025803870206 0.07742748189033 0.37500000000000 22.990 > 9 10 Na 0.84025803870206 0.07742748189033 0.37500000000000 22.990 > 9 11 Na 0.34025803870206 0.57742748189033 0.37500000000000 22.990 > 9 12 Na 0.84025803870206 0.57742748189033 0.37500000000000 22.990 > 9 13 Na 0.34025803870206 0.07742748189033 0.87500000000000 22.990 > 9 14 Na 0.84025803870206 0.07742748189033 0.87500000000000 22.990 > 9 15 Na 0.34025803870206 0.57742748189033 0.87500000000000 22.990 > 9 16 Na 0.84025803870206 0.57742748189033 0.87500000000000 22.990 > 9 17 Na 0.34025803870206 0.42257251810967 0.12500000000000 22.990 > 17 18 Na 0.84025803870206 0.42257251810967 0.12500000000000 22.990 > 17 19 Na 0.34025803870206 0.92257251810967 0.12500000000000 22.990 > 17 20 Na 0.84025803870206 0.92257251810967 0.12500000000000 22.990 > 17 21 Na 0.34025803870206 0.42257251810967 0.62500000000000 22.990 > 17 22 Na 0.84025803870206 0.42257251810967 0.62500000000000 22.990 > 17 23 Na 0.34025803870206 0.92257251810967 0.62500000000000 22.990 > 17 24 Na 0.84025803870206 0.92257251810967 0.62500000000000 22.990 > 17 25 Na 0.15974196129794 0.07742748189033 0.37500000000000 22.990 > 25 26 Na 0.65974196129794 0.07742748189033 0.37500000000000 22.990 > 25 27 Na 0.15974196129794 0.57742748189033 0.37500000000000 22.990 > 25 28 Na 0.65974196129794 0.57742748189033 0.37500000000000 22.990 > 25 29 Na 0.15974196129794 0.07742748189033 0.87500000000000 22.990 > 25 30 Na 0.65974196129794 0.07742748189033 0.87500000000000 22.990 > 25 31 Na 0.15974196129794 0.57742748189033 0.87500000000000 22.990 > 25 32 Na 0.65974196129794 0.57742748189033 0.87500000000000 22.990 > 25 33 Na 0.40974196129794 0.17257251810967 0.12500000000000 22.990 > 1 34 Na 0.90974196129794 0.17257251810967 0.12500000000000 22.990 > 1 35 Na 0.40974196129794 0.67257251810967 0.12500000000000 22.990 > 1 36 Na 0.90974196129794 0.67257251810967 0.12500000000000 22.990 > 1 37 Na 0.40974196129794 0.17257251810967 0.62500000000000 22.990 > 1 38 Na 0.90974196129794 0.17257251810967 0.62500000000000 22.990 > 1 39 Na 0.40974196129794 0.67257251810967 0.62500000000000 22.990 > 1 40 Na 0.90974196129794 0.67257251810967 0.62500000000000 22.990 > 1 41 Na 0.09025803870206 0.32742748189033 0.37500000000000 22.990 > 9 42 Na 0.59025803870206 0.32742748189033 0.37500000000000 22.990 > 9 43 Na 0.09025803870206 0.82742748189033 0.37500000000000 22.990 > 9 44 Na 0.59025803870206 0.82742748189033 0.37500000000000 22.990 > 9 45 Na 0.09025803870206 0.32742748189033 0.87500000000000 22.990 > 9 46 Na 0.59025803870206 0.32742748189033 0.87500000000000 22.990 > 9 47 Na 0.09025803870206 0.82742748189033 0.87500000000000 22.990 > 9 48 Na 0.59025803870206 0.82742748189033 0.87500000000000 22.990 > 9 49 Na 0.09025803870206 0.17257251810967 0.12500000000000 22.990 > 17 50 Na 0.59025803870206 0.17257251810967 0.12500000000000 22.990 > 17 51 Na 0.09025803870206 0.67257251810967 0.12500000000000 22.990 > 17 52 Na 0.59025803870206 0.67257251810967 0.12500000000000 22.990 > 17 53 Na 0.09025803870206 0.17257251810967 0.62500000000000 22.990 > 17 54 Na 0.59025803870206 0.17257251810967 0.62500000000000 22.990 > 17 55 Na 0.09025803870206 0.67257251810967 0.62500000000000 22.990 > 17 56 Na 0.59025803870206 0.67257251810967 0.62500000000000 22.990 > 17 57 Na 0.40974196129794 0.32742748189033 0.37500000000000 22.990 > 25 58 Na 0.90974196129794 0.32742748189033 0.37500000000000 22.990 > 25 59 Na 0.40974196129794 0.82742748189033 0.37500000000000 22.990 > 25 60 Na 0.90974196129794 0.82742748189033 0.37500000000000 22.990 > 25 61 Na 0.40974196129794 0.32742748189033 0.87500000000000 22.990 > 25 62 Na 0.90974196129794 0.32742748189033 0.87500000000000 22.990 > 25 63 Na 0.40974196129794 0.82742748189033 0.87500000000000 22.990 > 25 64 Na 0.90974196129794 0.82742748189033 0.87500000000000 22.990 > 25 65 As 0.25000000000000 0.39517868136697 0.37500000000000 74.922 > 65 66 As 0.75000000000000 0.39517868136697 0.37500000000000 74.922 > 65 67 As 0.25000000000000 0.89517868136697 0.37500000000000 74.922 > 65 68 As 0.75000000000000 0.89517868136697 0.37500000000000 74.922 > 65 69 As 0.25000000000000 0.39517868136697 0.87500000000000 74.922 > 65 70 As 0.75000000000000 0.39517868136697 0.87500000000000 74.922 > 65 71 As 0.25000000000000 0.89517868136697 0.87500000000000 74.922 > 65 72 As 0.75000000000000 0.89517868136697 0.87500000000000 74.922 > 65 73 As 0.25000000000000 0.10482131863303 0.12500000000000 74.922 > 73 74 As 0.75000000000000 0.10482131863303 0.12500000000000 74.922 > 73 75 As 0.25000000000000 0.60482131863303 0.12500000000000 74.922 > 73 76 As 0.75000000000000 0.60482131863303 0.12500000000000 74.922 > 73 77 As 0.25000000000000 0.10482131863303 0.62500000000000 74.922 > 73 78 As 0.75000000000000 0.10482131863303 0.62500000000000 74.922 > 73 79 As 0.25000000000000 0.60482131863303 0.62500000000000 74.922 > 73 80 As 0.75000000000000 0.60482131863303 0.62500000000000 74.922 > 73 81 As 0.00000000000000 0.14517868136697 0.37500000000000 74.922 > 65 82 As 0.50000000000000 0.14517868136697 0.37500000000000 74.922 > 65 83 As 0.00000000000000 0.64517868136697 0.37500000000000 74.922 > 65 84 As 0.50000000000000 0.64517868136697 0.37500000000000 74.922 > 65 85 As 0.00000000000000 0.14517868136697 0.87500000000000 74.922 > 65 86 As 0.50000000000000 0.14517868136697 0.87500000000000 74.922 > 65 87 As 0.00000000000000 0.64517868136697 0.87500000000000 74.922 > 65 88 As 0.50000000000000 0.64517868136697 0.87500000000000 74.922 > 65 89 As 0.00000000000000 0.35482131863303 0.12500000000000 74.922 > 73 90 As 0.50000000000000 0.35482131863303 0.12500000000000 74.922 > 73 91 As 0.00000000000000 0.85482131863303 0.12500000000000 74.922 > 73 92 As 0.50000000000000 0.85482131863303 0.12500000000000 74.922 > 73 93 As 0.00000000000000 0.35482131863303 0.62500000000000 74.922 > 73 94 As 0.50000000000000 0.35482131863303 0.62500000000000 74.922 > 73 95 As 0.00000000000000 0.85482131863303 0.62500000000000 74.922 > 73 96 As 0.50000000000000 0.85482131863303 0.62500000000000 74.922 > 73 97 Au 0.00000000000000 0.00000000000000 0.25000000000000 196.967 > 97 98 Au 0.50000000000000 0.00000000000000 0.25000000000000 196.967 > 97 99 Au 0.00000000000000 0.50000000000000 0.25000000000000 196.967 > 97 100 Au 0.50000000000000 0.50000000000000 0.25000000000000 196.967 > 97 101 Au 0.00000000000000 0.00000000000000 0.75000000000000 196.967 > 97 102 Au 0.50000000000000 0.00000000000000 0.75000000000000 196.967 > 97 103 Au 0.00000000000000 0.50000000000000 0.75000000000000 196.967 > 97 104 Au 0.50000000000000 0.50000000000000 0.75000000000000 196.967 > 97 105 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 > 105 106 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 > 105 107 Au 0.00000000000000 0.50000000000000 0.00000000000000 196.967 > 105 108 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 > 105 109 Au 0.00000000000000 0.00000000000000 0.50000000000000 196.967 > 105 110 Au 0.50000000000000 0.00000000000000 0.50000000000000 196.967 > 105 111 Au 0.00000000000000 0.50000000000000 0.50000000000000 196.967 > 105 112 Au 0.50000000000000 0.50000000000000 0.50000000000000 196.967 > 105 113 Au 0.25000000000000 0.25000000000000 0.25000000000000 196.967 > 97 114 Au 0.75000000000000 0.25000000000000 0.25000000000000 196.967 > 97 115 Au 0.25000000000000 0.75000000000000 0.25000000000000 196.967 > 97 116 Au 0.75000000000000 0.75000000000000 0.25000000000000 196.967 > 97 117 Au 0.25000000000000 0.25000000000000 0.75000000000000 196.967 > 97 118 Au 0.75000000000000 0.25000000000000 0.75000000000000 196.967 > 97 119 Au 0.25000000000000 0.75000000000000 0.75000000000000 196.967 > 97 120 Au 0.75000000000000 0.75000000000000 0.75000000000000 196.967 > 97 121 Au 0.25000000000000 0.25000000000000 0.00000000000000 196.967 > 105 122 Au 0.75000000000000 0.25000000000000 0.00000000000000 196.967 > 105 123 Au 0.25000000000000 0.75000000000000 0.00000000000000 196.967 > 105 124 Au 0.75000000000000 0.75000000000000 0.00000000000000 196.967 > 105 125 Au 0.25000000000000 0.25000000000000 0.50000000000000 196.967 > 105 126 Au 0.75000000000000 0.25000000000000 0.50000000000000 196.967 > 105 127 Au 0.25000000000000 0.75000000000000 0.50000000000000 196.967 > 105 128 Au 0.75000000000000 0.75000000000000 0.50000000000000 196.967 > 105 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 31.7524139 0.0000000 0.0000000 0.0000000 11.5750000 0.0000000 0.0000000 0.0000000 60.2219854 -------------------------- Born effective charges -------------------------- 1 Na 1.2182082 0.0156684 0.0000000 -0.2090310 1.1322348 0.0000000 0.0000000 0.0000000 1.5300492 2 Na 1.2182082 0.0156684 0.0000000 -0.2090310 1.1322348 0.0000000 0.0000000 0.0000000 1.5300492 3 Na 1.2182082 -0.0156684 0.0000000 0.2090310 1.1322348 0.0000000 0.0000000 0.0000000 1.5300492 4 Na 1.2182082 -0.0156684 0.0000000 0.2090310 1.1322348 0.0000000 0.0000000 0.0000000 1.5300492 5 As -2.1201806 0.0000000 0.0000000 0.0000000 -3.0404790 0.0000000 0.0000000 0.0000000 -4.9536605 6 As -2.1201806 0.0000000 0.0000000 0.0000000 -3.0404790 0.0000000 0.0000000 0.0000000 -4.9536605 7 Au -0.3162358 0.0000000 0.0000000 0.0000000 0.7760094 0.6914408 0.0000000 6.9014073 1.8935621 8 Au -0.3162358 0.0000000 0.0000000 0.0000000 0.7760094 -0.6914408 0.0000000 -6.9014073 1.8935621 ---------------------------------------------------------------------------- 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[ 65, 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[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 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: -0.00000010 (yyy) -0.00000010 (yyy) -0.00000010 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000003 (zy) -0.00000003 (zy) 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 22:32:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:32:54]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.393589745000000 -3.474162005000000 0.000000000000000 b 4.393589745000000 3.474162005000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.835645810000000 Atomic positions (fractional): 1 Na 0.47433888637655 0.16462895881521 0.25000000000000 22.990 2 Na 0.52566111362345 0.83537104118479 0.75000000000000 22.990 3 Na 0.83537104118479 0.52566111362345 0.25000000000000 22.990 4 Na 0.16462895881521 0.47433888637655 0.75000000000000 22.990 5 As 0.70964263726606 0.29035736273394 0.75000000000000 74.922 6 As 0.29035736273394 0.70964263726606 0.25000000000000 74.922 7 Au 0.00000000000000 0.00000000000000 0.50000000000000 196.967 8 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.574358980000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.896648020000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.671291620000000 Atomic positions (fractional): 1 Na 0.15974196129794 0.42257251810967 0.12500000000000 22.990 > 1 2 Na 0.65974196129794 0.42257251810967 0.12500000000000 22.990 > 1 3 Na 0.15974196129794 0.92257251810967 0.12500000000000 22.990 > 1 4 Na 0.65974196129794 0.92257251810967 0.12500000000000 22.990 > 1 5 Na 0.15974196129794 0.42257251810967 0.62500000000000 22.990 > 1 6 Na 0.65974196129794 0.42257251810967 0.62500000000000 22.990 > 1 7 Na 0.15974196129794 0.92257251810967 0.62500000000000 22.990 > 1 8 Na 0.65974196129794 0.92257251810967 0.62500000000000 22.990 > 1 9 Na 0.34025803870206 0.07742748189033 0.37500000000000 22.990 > 9 10 Na 0.84025803870206 0.07742748189033 0.37500000000000 22.990 > 9 11 Na 0.34025803870206 0.57742748189033 0.37500000000000 22.990 > 9 12 Na 0.84025803870206 0.57742748189033 0.37500000000000 22.990 > 9 13 Na 0.34025803870206 0.07742748189033 0.87500000000000 22.990 > 9 14 Na 0.84025803870206 0.07742748189033 0.87500000000000 22.990 > 9 15 Na 0.34025803870206 0.57742748189033 0.87500000000000 22.990 > 9 16 Na 0.84025803870206 0.57742748189033 0.87500000000000 22.990 > 9 17 Na 0.34025803870206 0.42257251810967 0.12500000000000 22.990 > 17 18 Na 0.84025803870206 0.42257251810967 0.12500000000000 22.990 > 17 19 Na 0.34025803870206 0.92257251810967 0.12500000000000 22.990 > 17 20 Na 0.84025803870206 0.92257251810967 0.12500000000000 22.990 > 17 21 Na 0.34025803870206 0.42257251810967 0.62500000000000 22.990 > 17 22 Na 0.84025803870206 0.42257251810967 0.62500000000000 22.990 > 17 23 Na 0.34025803870206 0.92257251810967 0.62500000000000 22.990 > 17 24 Na 0.84025803870206 0.92257251810967 0.62500000000000 22.990 > 17 25 Na 0.15974196129794 0.07742748189033 0.37500000000000 22.990 > 25 26 Na 0.65974196129794 0.07742748189033 0.37500000000000 22.990 > 25 27 Na 0.15974196129794 0.57742748189033 0.37500000000000 22.990 > 25 28 Na 0.65974196129794 0.57742748189033 0.37500000000000 22.990 > 25 29 Na 0.15974196129794 0.07742748189033 0.87500000000000 22.990 > 25 30 Na 0.65974196129794 0.07742748189033 0.87500000000000 22.990 > 25 31 Na 0.15974196129794 0.57742748189033 0.87500000000000 22.990 > 25 32 Na 0.65974196129794 0.57742748189033 0.87500000000000 22.990 > 25 33 Na 0.40974196129794 0.17257251810967 0.12500000000000 22.990 > 1 34 Na 0.90974196129794 0.17257251810967 0.12500000000000 22.990 > 1 35 Na 0.40974196129794 0.67257251810967 0.12500000000000 22.990 > 1 36 Na 0.90974196129794 0.67257251810967 0.12500000000000 22.990 > 1 37 Na 0.40974196129794 0.17257251810967 0.62500000000000 22.990 > 1 38 Na 0.90974196129794 0.17257251810967 0.62500000000000 22.990 > 1 39 Na 0.40974196129794 0.67257251810967 0.62500000000000 22.990 > 1 40 Na 0.90974196129794 0.67257251810967 0.62500000000000 22.990 > 1 41 Na 0.09025803870206 0.32742748189033 0.37500000000000 22.990 > 9 42 Na 0.59025803870206 0.32742748189033 0.37500000000000 22.990 > 9 43 Na 0.09025803870206 0.82742748189033 0.37500000000000 22.990 > 9 44 Na 0.59025803870206 0.82742748189033 0.37500000000000 22.990 > 9 45 Na 0.09025803870206 0.32742748189033 0.87500000000000 22.990 > 9 46 Na 0.59025803870206 0.32742748189033 0.87500000000000 22.990 > 9 47 Na 0.09025803870206 0.82742748189033 0.87500000000000 22.990 > 9 48 Na 0.59025803870206 0.82742748189033 0.87500000000000 22.990 > 9 49 Na 0.09025803870206 0.17257251810967 0.12500000000000 22.990 > 17 50 Na 0.59025803870206 0.17257251810967 0.12500000000000 22.990 > 17 51 Na 0.09025803870206 0.67257251810967 0.12500000000000 22.990 > 17 52 Na 0.59025803870206 0.67257251810967 0.12500000000000 22.990 > 17 53 Na 0.09025803870206 0.17257251810967 0.62500000000000 22.990 > 17 54 Na 0.59025803870206 0.17257251810967 0.62500000000000 22.990 > 17 55 Na 0.09025803870206 0.67257251810967 0.62500000000000 22.990 > 17 56 Na 0.59025803870206 0.67257251810967 0.62500000000000 22.990 > 17 57 Na 0.40974196129794 0.32742748189033 0.37500000000000 22.990 > 25 58 Na 0.90974196129794 0.32742748189033 0.37500000000000 22.990 > 25 59 Na 0.40974196129794 0.82742748189033 0.37500000000000 22.990 > 25 60 Na 0.90974196129794 0.82742748189033 0.37500000000000 22.990 > 25 61 Na 0.40974196129794 0.32742748189033 0.87500000000000 22.990 > 25 62 Na 0.90974196129794 0.32742748189033 0.87500000000000 22.990 > 25 63 Na 0.40974196129794 0.82742748189033 0.87500000000000 22.990 > 25 64 Na 0.90974196129794 0.82742748189033 0.87500000000000 22.990 > 25 65 As 0.25000000000000 0.39517868136697 0.37500000000000 74.922 > 65 66 As 0.75000000000000 0.39517868136697 0.37500000000000 74.922 > 65 67 As 0.25000000000000 0.89517868136697 0.37500000000000 74.922 > 65 68 As 0.75000000000000 0.89517868136697 0.37500000000000 74.922 > 65 69 As 0.25000000000000 0.39517868136697 0.87500000000000 74.922 > 65 70 As 0.75000000000000 0.39517868136697 0.87500000000000 74.922 > 65 71 As 0.25000000000000 0.89517868136697 0.87500000000000 74.922 > 65 72 As 0.75000000000000 0.89517868136697 0.87500000000000 74.922 > 65 73 As 0.25000000000000 0.10482131863303 0.12500000000000 74.922 > 73 74 As 0.75000000000000 0.10482131863303 0.12500000000000 74.922 > 73 75 As 0.25000000000000 0.60482131863303 0.12500000000000 74.922 > 73 76 As 0.75000000000000 0.60482131863303 0.12500000000000 74.922 > 73 77 As 0.25000000000000 0.10482131863303 0.62500000000000 74.922 > 73 78 As 0.75000000000000 0.10482131863303 0.62500000000000 74.922 > 73 79 As 0.25000000000000 0.60482131863303 0.62500000000000 74.922 > 73 80 As 0.75000000000000 0.60482131863303 0.62500000000000 74.922 > 73 81 As 0.00000000000000 0.14517868136697 0.37500000000000 74.922 > 65 82 As 0.50000000000000 0.14517868136697 0.37500000000000 74.922 > 65 83 As 0.00000000000000 0.64517868136697 0.37500000000000 74.922 > 65 84 As 0.50000000000000 0.64517868136697 0.37500000000000 74.922 > 65 85 As 0.00000000000000 0.14517868136697 0.87500000000000 74.922 > 65 86 As 0.50000000000000 0.14517868136697 0.87500000000000 74.922 > 65 87 As 0.00000000000000 0.64517868136697 0.87500000000000 74.922 > 65 88 As 0.50000000000000 0.64517868136697 0.87500000000000 74.922 > 65 89 As 0.00000000000000 0.35482131863303 0.12500000000000 74.922 > 73 90 As 0.50000000000000 0.35482131863303 0.12500000000000 74.922 > 73 91 As 0.00000000000000 0.85482131863303 0.12500000000000 74.922 > 73 92 As 0.50000000000000 0.85482131863303 0.12500000000000 74.922 > 73 93 As 0.00000000000000 0.35482131863303 0.62500000000000 74.922 > 73 94 As 0.50000000000000 0.35482131863303 0.62500000000000 74.922 > 73 95 As 0.00000000000000 0.85482131863303 0.62500000000000 74.922 > 73 96 As 0.50000000000000 0.85482131863303 0.62500000000000 74.922 > 73 97 Au 0.00000000000000 0.00000000000000 0.25000000000000 196.967 > 97 98 Au 0.50000000000000 0.00000000000000 0.25000000000000 196.967 > 97 99 Au 0.00000000000000 0.50000000000000 0.25000000000000 196.967 > 97 100 Au 0.50000000000000 0.50000000000000 0.25000000000000 196.967 > 97 101 Au 0.00000000000000 0.00000000000000 0.75000000000000 196.967 > 97 102 Au 0.50000000000000 0.00000000000000 0.75000000000000 196.967 > 97 103 Au 0.00000000000000 0.50000000000000 0.75000000000000 196.967 > 97 104 Au 0.50000000000000 0.50000000000000 0.75000000000000 196.967 > 97 105 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 > 105 106 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 > 105 107 Au 0.00000000000000 0.50000000000000 0.00000000000000 196.967 > 105 108 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 > 105 109 Au 0.00000000000000 0.00000000000000 0.50000000000000 196.967 > 105 110 Au 0.50000000000000 0.00000000000000 0.50000000000000 196.967 > 105 111 Au 0.00000000000000 0.50000000000000 0.50000000000000 196.967 > 105 112 Au 0.50000000000000 0.50000000000000 0.50000000000000 196.967 > 105 113 Au 0.25000000000000 0.25000000000000 0.25000000000000 196.967 > 97 114 Au 0.75000000000000 0.25000000000000 0.25000000000000 196.967 > 97 115 Au 0.25000000000000 0.75000000000000 0.25000000000000 196.967 > 97 116 Au 0.75000000000000 0.75000000000000 0.25000000000000 196.967 > 97 117 Au 0.25000000000000 0.25000000000000 0.75000000000000 196.967 > 97 118 Au 0.75000000000000 0.25000000000000 0.75000000000000 196.967 > 97 119 Au 0.25000000000000 0.75000000000000 0.75000000000000 196.967 > 97 120 Au 0.75000000000000 0.75000000000000 0.75000000000000 196.967 > 97 121 Au 0.25000000000000 0.25000000000000 0.00000000000000 196.967 > 105 122 Au 0.75000000000000 0.25000000000000 0.00000000000000 196.967 > 105 123 Au 0.25000000000000 0.75000000000000 0.00000000000000 196.967 > 105 124 Au 0.75000000000000 0.75000000000000 0.00000000000000 196.967 > 105 125 Au 0.25000000000000 0.25000000000000 0.50000000000000 196.967 > 105 126 Au 0.75000000000000 0.25000000000000 0.50000000000000 196.967 > 105 127 Au 0.25000000000000 0.75000000000000 0.50000000000000 196.967 > 105 128 Au 0.75000000000000 0.75000000000000 0.50000000000000 196.967 > 105 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 31.7524139 0.0000000 0.0000000 0.0000000 11.5750000 0.0000000 0.0000000 0.0000000 60.2219854 -------------------------- Born effective charges -------------------------- 1 Na 1.2182082 0.0156684 0.0000000 -0.2090310 1.1322348 0.0000000 0.0000000 0.0000000 1.5300492 2 Na 1.2182082 0.0156684 0.0000000 -0.2090310 1.1322348 0.0000000 0.0000000 0.0000000 1.5300492 3 Na 1.2182082 -0.0156684 0.0000000 0.2090310 1.1322348 0.0000000 0.0000000 0.0000000 1.5300492 4 Na 1.2182082 -0.0156684 0.0000000 0.2090310 1.1322348 0.0000000 0.0000000 0.0000000 1.5300492 5 As -2.1201806 0.0000000 0.0000000 0.0000000 -3.0404790 0.0000000 0.0000000 0.0000000 -4.9536605 6 As -2.1201806 0.0000000 0.0000000 0.0000000 -3.0404790 0.0000000 0.0000000 0.0000000 -4.9536605 7 Au -0.3162358 0.0000000 0.0000000 0.0000000 0.7760094 0.6914408 0.0000000 6.9014073 1.8935621 8 Au -0.3162358 0.0000000 0.0000000 0.0000000 0.7760094 -0.6914408 0.0000000 -6.9014073 1.8935621 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000010 (yyy) -0.00000010 (yyy) -0.00000010 (yyy) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 9 9 9 ] 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: 0.74, Number of G-points: 291, Lambda: 0.45 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/125) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 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 1.310 ( 0.000 0.000 0.000) 0.000 1.534 ( 0.000 0.000 0.000) 0.000 2.067 ( 0.000 0.000 0.000) 0.000 2.188 ( 0.000 0.000 0.000) 0.000 2.366 ( 0.000 0.000 0.000) 0.000 2.713 ( 0.000 0.000 0.000) 0.000 2.784 ( 0.000 0.000 0.000) 0.000 3.522 ( 0.000 0.000 0.000) 0.000 3.640 ( 0.000 0.000 0.000) 0.000 3.768 ( 0.000 0.000 0.000) 0.000 3.804 ( 0.000 0.000 0.000) 0.000 4.210 ( 0.000 0.000 0.000) 0.000 4.232 ( 0.000 0.000 0.000) 0.000 4.606 ( 0.000 0.000 0.000) 0.000 5.198 ( 0.000 0.000 0.000) 0.000 5.268 ( 0.000 0.000 0.000) 0.000 5.407 ( 0.000 0.000 0.000) 0.000 5.564 ( 0.000 0.000 0.000) 0.000 5.727 ( 0.000 0.000 0.000) 0.000 6.820 ( 0.000 0.000 0.000) 0.000 7.081 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/125) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.355 ( 3.733 -18.138 0.000) 18.518 0.423 ( 17.010 -11.906 0.000) 20.762 0.612 ( 15.370 -23.714 0.000) 28.259 1.303 ( 0.321 1.162 0.000) 1.205 1.563 ( 0.461 -3.046 0.000) 3.081 2.064 ( -2.133 -1.370 0.000) 2.536 2.212 ( 5.999 1.460 0.000) 6.174 2.475 ( 6.997 -7.118 0.000) 9.981 2.719 ( 1.224 8.416 0.000) 8.505 2.736 ( 0.000 -1.760 0.000) 1.760 3.587 ( 0.440 -7.093 0.000) 7.107 3.687 ( -17.588 -4.758 0.000) 18.220 3.775 ( -1.987 -2.202 0.000) 2.966 3.874 ( -5.691 -3.712 0.000) 6.795 4.218 ( -0.038 -0.977 0.000) 0.977 4.356 ( 5.734 1.185 0.000) 5.855 4.583 ( -0.677 2.279 0.000) 2.378 5.165 ( -10.693 1.250 0.000) 10.766 5.225 ( 0.961 -2.437 0.000) 2.619 5.433 ( -8.221 -6.241 0.000) 10.322 5.638 ( 7.864 -0.135 0.000) 7.865 5.892 ( 15.033 4.973 0.000) 15.834 6.790 ( -1.222 2.558 0.000) 2.835 7.202 ( -13.381 -9.861 0.000) 16.622 ======================= Grid point 2 (3/125) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.659 ( 2.608 -14.436 0.000) 14.669 0.795 ( 13.796 -9.953 0.000) 17.012 1.112 ( 10.698 -17.237 0.000) 20.287 1.285 ( 0.684 1.627 0.000) 1.765 1.632 ( 0.556 -4.367 0.000) 4.403 2.060 ( -3.882 -3.106 0.000) 4.972 2.291 ( 9.162 0.932 0.000) 9.209 2.571 ( 2.312 12.199 0.000) 12.417 2.736 ( 11.991 -9.357 0.000) 15.210 2.779 ( 1.029 -2.877 0.000) 3.055 3.534 ( -12.529 -0.627 0.000) 12.545 3.736 ( 0.915 -9.851 0.000) 9.893 3.786 ( -1.377 3.550 0.000) 3.808 3.848 ( -4.625 -7.872 0.000) 9.131 4.240 ( 0.161 -1.650 0.000) 1.658 4.408 ( 7.945 4.384 0.000) 9.075 4.518 ( -1.215 4.183 0.000) 4.356 5.015 ( -10.333 1.139 0.000) 10.395 5.289 ( 1.334 -3.466 0.000) 3.713 5.429 ( -8.908 -7.712 0.000) 11.782 5.685 ( 5.298 4.248 0.000) 6.791 6.053 ( 14.555 0.362 0.000) 14.559 6.718 ( -1.746 3.675 0.000) 4.069 7.186 ( -7.488 -4.673 0.000) 8.826 ======================= Grid point 3 (4/125) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.870 ( 1.127 -8.704 0.000) 8.776 1.078 ( 9.021 -6.973 0.000) 11.402 1.275 ( 1.031 0.796 0.000) 1.303 1.421 ( 5.359 -8.905 0.000) 10.394 1.704 ( 0.370 -3.613 0.000) 3.631 2.072 ( -4.850 -5.525 0.000) 7.351 2.397 ( 8.715 0.582 0.000) 8.734 2.403 ( 3.270 12.874 0.000) 13.282 2.844 ( 1.541 -2.935 0.000) 3.315 3.037 ( 11.315 -8.016 0.000) 13.867 3.411 ( -7.031 -0.172 0.000) 7.033 3.675 ( -3.859 3.787 0.000) 5.407 3.912 ( 1.257 -10.142 0.000) 10.219 3.993 ( -1.948 -13.444 0.000) 13.584 4.266 ( 0.361 -0.565 0.000) 0.671 4.398 ( 6.599 8.217 0.000) 10.539 4.425 ( -1.524 4.916 0.000) 5.147 4.862 ( -8.381 3.019 0.000) 8.909 5.358 ( 1.062 -2.837 0.000) 3.030 5.439 ( -7.812 -5.379 0.000) 9.485 5.685 ( 4.805 2.017 0.000) 5.211 6.184 ( 8.946 3.116 0.000) 9.473 6.653 ( -0.684 1.604 0.000) 1.744 7.166 ( -4.792 -2.700 0.000) 5.500 ======================= Grid point 4 (5/125) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.965 ( 0.153 -2.530 0.000) 2.534 1.235 ( 3.161 -2.624 0.000) 4.108 1.283 ( 0.609 -0.137 0.000) 0.624 1.550 ( 1.498 -2.461 0.000) 2.881 1.749 ( 0.134 -1.391 0.000) 1.397 2.119 ( -4.179 -7.186 0.000) 8.313 2.256 ( 3.481 10.028 0.000) 10.615 2.473 ( 3.765 0.295 0.000) 3.776 2.894 ( 0.582 -1.202 0.000) 1.336 3.212 ( 1.813 -2.306 0.000) 2.934 3.389 ( 1.861 -0.811 0.000) 2.030 3.595 ( -2.775 0.683 0.000) 2.858 4.084 ( 1.291 -9.077 0.000) 9.168 4.185 ( -2.611 -12.455 0.000) 12.726 4.228 ( -0.625 5.936 0.000) 5.969 4.329 ( 5.148 9.145 0.000) 10.494 4.358 ( -0.581 0.940 0.000) 1.105 4.727 ( -4.114 2.572 0.000) 4.852 5.399 ( 0.395 -1.074 0.000) 1.145 5.402 ( -3.068 -0.099 0.000) 3.070 5.742 ( 1.936 -1.823 0.000) 2.659 6.187 ( 2.190 3.408 0.000) 4.051 6.649 ( 0.471 -0.259 0.000) 0.538 7.154 ( -1.732 -0.992 0.000) 1.996 ======================= Grid point 10 (6/125) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.269 ( 10.090 -0.000 0.000) 10.090 0.390 ( 14.906 -0.000 0.000) 14.906 0.819 ( 27.315 -0.000 0.000) 27.315 1.318 ( 0.544 -0.000 0.000) 0.544 1.546 ( 0.836 -0.000 0.000) 0.836 2.013 ( -4.086 0.000 0.000) 4.086 2.335 ( 9.619 -0.000 0.000) 9.619 2.541 ( 13.503 -0.000 0.000) 13.503 2.736 ( 2.064 -0.000 0.000) 2.064 2.815 ( 2.331 -0.000 0.000) 2.331 3.480 ( -8.794 0.000 0.000) 8.794 3.532 ( 0.713 -0.000 0.000) 0.713 3.710 ( -4.207 0.000 0.000) 4.207 3.892 ( 3.716 -0.000 0.000) 3.716 4.207 ( -0.251 0.000 0.000) 0.251 4.411 ( 5.231 -0.000 0.000) 5.231 4.589 ( -1.277 0.000 0.000) 1.277 5.052 ( -10.910 0.000 0.000) 10.910 5.223 ( 1.796 -0.000 0.000) 1.796 5.279 ( -7.493 0.000 0.000) 7.493 5.763 ( 9.855 -0.000 0.000) 9.855 6.077 ( 10.303 -0.000 0.000) 10.303 6.799 ( -1.565 0.000 0.000) 1.565 7.047 ( -2.683 0.000 0.000) 2.683 ======================= Grid point 11 (7/125) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.498 ( 6.678 -11.376 0.000) 13.192 0.718 ( 10.648 -14.707 0.000) 18.157 1.150 ( 18.253 -4.211 0.000) 18.732 1.316 ( 0.690 1.081 0.000) 1.283 1.581 ( 0.754 -2.809 0.000) 2.909 1.964 ( -5.514 -1.534 0.000) 5.723 2.436 ( 8.285 1.381 0.000) 8.399 2.767 ( 6.248 -1.880 0.000) 6.525 2.775 ( 3.050 8.491 0.000) 9.022 2.801 ( 13.285 -4.543 0.000) 14.040 3.382 ( -7.664 -0.686 0.000) 7.695 3.607 ( 1.045 -7.307 0.000) 7.382 3.685 ( -5.299 -4.303 0.000) 6.826 3.880 ( 2.042 5.534 0.000) 5.898 4.214 ( -0.277 -1.342 0.000) 1.370 4.514 ( 6.663 -2.013 0.000) 6.960 4.552 ( -1.658 2.233 0.000) 2.781 4.917 ( -8.115 0.814 0.000) 8.155 5.214 ( -8.076 -3.932 0.000) 8.983 5.265 ( 1.933 -2.045 0.000) 2.814 5.838 ( 6.892 4.440 0.000) 8.199 6.215 ( 10.710 -0.890 0.000) 10.747 6.748 ( -2.240 3.062 0.000) 3.794 7.038 ( -4.644 -3.738 0.000) 5.962 ======================= Grid point 12 (8/125) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.745 ( 4.068 -10.311 0.000) 11.085 1.046 ( 7.802 -10.806 0.000) 13.329 1.304 ( 0.688 1.389 0.000) 1.550 1.393 ( 8.524 -4.695 0.000) 9.732 1.645 ( 0.321 -4.075 0.000) 4.088 1.929 ( -6.121 -3.599 0.000) 7.101 2.495 ( 3.094 0.587 0.000) 3.149 2.647 ( 3.414 12.023 0.000) 12.498 2.831 ( 2.091 -1.950 0.000) 2.859 3.076 ( 11.731 -5.254 0.000) 12.854 3.327 ( -2.165 -0.799 0.000) 2.308 3.670 ( -5.324 -1.254 0.000) 5.470 3.766 ( 1.347 -10.021 0.000) 10.111 3.867 ( 4.951 -1.298 0.000) 5.118 4.242 ( -0.060 -2.262 0.000) 2.263 4.478 ( -1.858 4.154 0.000) 4.551 4.570 ( 4.092 4.212 0.000) 5.873 4.831 ( -3.088 1.883 0.000) 3.617 5.218 ( -6.486 -8.567 0.000) 10.745 5.327 ( 1.360 -2.755 0.000) 3.073 5.809 ( 3.299 6.322 0.000) 7.131 6.342 ( 7.910 1.571 0.000) 8.065 6.660 ( -3.121 2.701 0.000) 4.127 7.046 ( -4.293 -4.660 0.000) 6.336 ======================= Grid point 13 (9/125) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.916 ( 2.568 -5.645 0.000) 6.201 1.243 ( 4.802 -3.381 0.000) 5.873 1.293 ( 0.203 0.773 0.000) 0.799 1.515 ( 1.152 -3.217 0.000) 3.417 1.710 ( 0.102 -3.517 0.000) 3.519 1.933 ( -5.793 -6.608 0.000) 8.787 2.485 ( -3.509 0.399 0.000) 3.531 2.493 ( 3.582 12.386 0.000) 12.894 2.883 ( 1.029 -1.951 0.000) 2.206 3.216 ( 3.475 -1.340 0.000) 3.724 3.331 ( -3.486 -1.934 0.000) 3.986 3.659 ( 5.074 1.328 0.000) 5.245 3.946 ( 1.388 -10.120 0.000) 10.214 4.003 ( 2.554 -7.295 0.000) 7.729 4.273 ( 0.170 -0.544 0.000) 0.570 4.380 ( -1.926 4.376 0.000) 4.781 4.530 ( 4.753 6.563 0.000) 8.104 4.756 ( 0.144 4.138 0.000) 4.140 5.301 ( -2.333 -7.578 0.000) 7.929 5.379 ( 0.493 -2.078 0.000) 2.135 5.750 ( -0.340 2.818 0.000) 2.838 6.320 ( 1.915 8.073 0.000) 8.297 6.618 ( -2.588 -1.630 0.000) 3.059 7.086 ( -1.408 -4.818 0.000) 5.019 ======================= Grid point 14 (10/125) ======================= q-point: (-0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.993 ( 1.954 -0.543 0.000) 2.028 1.259 ( -1.526 4.167 0.000) 4.438 1.279 ( -0.969 0.561 0.000) 1.119 1.543 ( -1.483 -0.976 0.000) 1.776 1.750 ( 0.001 -1.117 0.000) 1.117 2.003 ( -4.375 -10.322 0.000) 11.211 2.351 ( 3.453 10.730 0.000) 11.272 2.405 ( -6.945 0.761 0.000) 6.986 2.910 ( 0.708 0.325 0.000) 0.779 3.215 ( -5.829 2.329 0.000) 6.277 3.324 ( 0.235 -3.666 0.000) 3.673 3.710 ( 7.519 3.453 0.000) 8.274 4.115 ( 1.064 -8.540 0.000) 8.606 4.118 ( -2.779 -7.083 0.000) 7.609 4.208 ( -0.875 7.291 0.000) 7.343 4.343 ( -0.572 -1.122 0.000) 1.259 4.450 ( 4.323 12.067 0.000) 12.818 4.774 ( 7.829 -1.197 0.000) 7.920 5.392 ( 1.804 -4.739 0.000) 5.071 5.401 ( -0.253 -0.397 0.000) 0.471 5.705 ( -4.974 -0.546 0.000) 5.004 6.199 ( -0.880 6.489 0.000) 6.549 6.614 ( -2.875 -1.854 0.000) 3.420 7.157 ( 1.823 -3.457 0.000) 3.909 ======================= Grid point 15 (11/125) ======================= q-point: (-0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.981 ( 1.135 4.906 0.000) 5.035 1.086 ( -8.375 8.856 0.000) 12.189 1.254 ( -1.464 0.122 0.000) 1.469 1.497 ( -1.626 5.068 0.000) 5.322 1.744 ( -0.204 1.669 0.000) 1.681 2.144 ( -1.924 -11.423 0.000) 11.584 2.244 ( 2.250 6.593 0.000) 6.966 2.300 ( -6.773 1.198 0.000) 6.878 2.885 ( 0.016 3.176 0.000) 3.176 3.033 ( -9.162 7.133 0.000) 11.611 3.434 ( 3.921 -5.708 0.000) 6.925 3.750 ( 8.055 2.652 0.000) 8.480 4.055 ( -0.872 9.428 0.000) 9.468 4.173 ( -6.257 -6.927 0.000) 9.335 4.237 ( 0.085 -4.332 0.000) 4.333 4.270 ( 2.966 14.889 0.000) 15.182 4.371 ( 0.423 -3.074 0.000) 3.103 4.947 ( 12.277 -2.898 0.000) 12.614 5.384 ( -0.645 1.691 0.000) 1.810 5.506 ( 3.294 -4.988 0.000) 5.978 5.623 ( -7.405 0.735 0.000) 7.441 6.091 ( -4.353 4.022 0.000) 5.926 6.619 ( -0.941 -2.516 0.000) 2.686 7.238 ( 4.494 -1.608 0.000) 4.773 ======================= Grid point 16 (12/125) ======================= q-point: (-0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.791 ( -10.437 12.216 0.000) 16.068 0.855 ( -0.212 11.469 0.000) 11.471 1.251 ( -0.619 -1.426 0.000) 1.554 1.319 ( -1.951 14.787 0.000) 14.915 1.695 ( -0.226 3.863 0.000) 3.869 2.162 ( 2.004 5.073 0.000) 5.454 2.207 ( -4.414 1.217 0.000) 4.579 2.341 ( -1.430 -13.381 0.000) 13.457 2.777 ( -5.649 9.716 0.000) 11.239 2.833 ( -0.620 4.585 0.000) 4.626 3.585 ( 3.411 -6.713 0.000) 7.530 3.861 ( 12.654 -0.891 0.000) 12.685 3.888 ( -0.506 10.165 0.000) 10.178 4.064 ( 2.396 13.322 0.000) 13.536 4.193 ( -9.694 -6.851 0.000) 11.871 4.257 ( -0.223 0.553 0.000) 0.597 4.452 ( 0.573 -5.312 0.000) 5.343 5.152 ( 14.289 -1.295 0.000) 14.347 5.334 ( -0.577 3.376 0.000) 3.425 5.512 ( -9.242 -1.191 0.000) 9.318 5.619 ( 2.975 -3.334 0.000) 4.469 5.930 ( -7.385 6.868 0.000) 10.085 6.675 ( 1.020 -3.994 0.000) 4.122 7.326 ( 6.759 -0.578 0.000) 6.784 ======================= Grid point 17 (13/125) ======================= q-point: (-0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.483 ( -0.000 14.945 0.000) 14.945 0.624 ( -0.000 16.602 0.000) 16.602 0.982 ( -0.000 24.854 0.000) 24.854 1.276 ( 0.000 -1.815 0.000) 1.815 1.624 ( -0.000 4.557 0.000) 4.557 2.112 ( -0.000 2.966 0.000) 2.966 2.164 ( -0.000 0.183 0.000) 0.183 2.540 ( 0.000 -12.313 0.000) 12.313 2.571 ( -0.000 10.102 0.000) 10.102 2.774 ( -0.000 2.880 0.000) 2.880 3.710 ( 0.000 -5.617 0.000) 5.617 3.723 ( -0.000 9.795 0.000) 9.795 3.902 ( -0.000 8.892 0.000) 8.892 4.087 ( 0.000 -6.508 0.000) 6.508 4.159 ( 0.000 -4.393 0.000) 4.393 4.238 ( -0.000 1.407 0.000) 1.407 4.534 ( 0.000 -4.240 0.000) 4.240 5.271 ( -0.000 3.777 0.000) 3.777 5.289 ( -0.000 1.055 0.000) 1.055 5.474 ( 0.000 -5.050 0.000) 5.050 5.691 ( 0.000 -2.643 0.000) 2.643 5.708 ( -0.000 11.724 0.000) 11.724 6.750 ( 0.000 -3.846 0.000) 3.846 7.408 ( 0.000 -1.321 0.000) 1.321 ======================= Grid point 20 (14/125) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.504 ( 8.528 -0.000 0.000) 8.528 0.740 ( 12.478 -0.000 0.000) 12.478 1.328 ( 13.412 -0.000 0.000) 13.412 1.334 ( 0.669 -0.000 0.000) 0.669 1.566 ( 0.472 -0.000 0.000) 0.472 1.874 ( -6.516 0.000 0.000) 6.516 2.502 ( 0.759 -0.000 0.000) 0.759 2.805 ( 1.257 -0.000 0.000) 1.257 2.892 ( 3.543 -0.000 0.000) 3.543 2.969 ( 16.633 -0.000 0.000) 16.633 3.327 ( -0.338 0.000 0.000) 0.338 3.554 ( 0.962 -0.000 0.000) 0.962 3.588 ( -3.831 0.000 0.000) 3.831 3.962 ( 2.583 -0.000 0.000) 2.583 4.196 ( -0.651 0.000 0.000) 0.651 4.547 ( -1.811 0.000 0.000) 1.811 4.571 ( 7.152 -0.000 0.000) 7.152 4.834 ( -5.490 0.000 0.000) 5.490 5.100 ( -6.109 0.000 0.000) 6.109 5.274 ( 1.942 -0.000 0.000) 1.942 5.963 ( 5.334 -0.000 0.000) 5.334 6.308 ( 6.765 -0.000 0.000) 6.765 6.746 ( -2.616 0.000 0.000) 2.616 6.948 ( -4.896 0.000 0.000) 4.896 ======================= Grid point 21 (15/125) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.669 ( 6.670 -6.954 0.000) 9.636 0.974 ( 9.153 -9.603 0.000) 13.266 1.333 ( 0.513 1.091 0.000) 1.206 1.465 ( 7.509 -0.138 0.000) 7.510 1.589 ( -0.342 -2.693 0.000) 2.715 1.805 ( -6.481 -1.831 0.000) 6.735 2.473 ( -5.684 -0.720 0.000) 5.730 2.813 ( -0.675 -1.422 0.000) 1.574 2.861 ( 3.396 8.686 0.000) 9.327 3.140 ( 5.362 -2.377 0.000) 5.866 3.345 ( 2.716 1.537 0.000) 3.120 3.602 ( 3.524 -2.328 0.000) 4.224 3.635 ( 1.095 -7.709 0.000) 7.786 3.978 ( 6.423 2.974 0.000) 7.078 4.202 ( -0.657 -1.853 0.000) 1.966 4.507 ( -1.736 2.267 0.000) 2.856 4.653 ( 3.955 1.680 0.000) 4.297 4.820 ( 1.054 -2.626 0.000) 2.829 5.051 ( -4.207 -3.180 0.000) 5.273 5.308 ( 1.327 -1.554 0.000) 2.043 5.949 ( 1.397 6.541 0.000) 6.689 6.405 ( 3.987 -2.705 0.000) 4.818 6.672 ( -3.934 3.939 0.000) 5.567 6.919 ( -4.453 -4.002 0.000) 5.987 ======================= Grid point 22 (16/125) ======================= q-point: ( 0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.858 ( 4.648 -6.950 0.000) 8.361 1.220 ( 5.918 -8.103 0.000) 10.035 1.314 ( -0.043 1.621 0.000) 1.621 1.509 ( 0.986 1.414 0.000) 1.724 1.640 ( -0.925 -4.656 0.000) 4.747 1.775 ( -5.355 -3.921 0.000) 6.637 2.399 ( -8.160 -1.483 0.000) 8.294 2.730 ( 2.922 11.868 0.000) 12.222 2.849 ( 0.474 -3.116 0.000) 3.152 3.183 ( -5.263 -3.359 0.000) 6.244 3.318 ( 0.843 3.125 0.000) 3.237 3.725 ( 7.900 -1.825 0.000) 8.108 3.798 ( 1.140 -10.250 0.000) 10.313 4.044 ( 8.082 1.688 0.000) 8.257 4.236 ( -0.378 -3.012 0.000) 3.035 4.432 ( -1.575 4.369 0.000) 4.644 4.659 ( 5.137 2.655 0.000) 5.783 4.839 ( 2.051 3.124 0.000) 3.737 5.143 ( 0.628 -9.555 0.000) 9.575 5.350 ( 0.501 -2.071 0.000) 2.130 5.821 ( -2.588 7.743 0.000) 8.163 6.443 ( 0.400 3.708 0.000) 3.730 6.554 ( -5.037 1.106 0.000) 5.157 6.971 ( -1.439 -7.054 0.000) 7.199 ======================= Grid point 23 (17/125) ======================= q-point: (-0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.993 ( 3.190 -3.581 0.000) 4.795 1.281 ( -1.050 1.508 0.000) 1.838 1.323 ( 1.002 3.765 0.000) 3.896 1.487 ( -1.986 -2.744 0.000) 3.387 1.711 ( 0.108 -4.236 0.000) 4.238 1.800 ( -4.323 -7.385 0.000) 8.557 2.325 ( -6.148 -0.628 0.000) 6.180 2.570 ( 2.299 11.930 0.000) 12.150 2.906 ( 0.943 -2.253 0.000) 2.442 3.129 ( -7.764 -1.020 0.000) 7.831 3.310 ( 1.486 -0.584 0.000) 1.597 3.820 ( 4.858 -0.035 0.000) 4.858 3.976 ( 0.872 -10.088 0.000) 10.126 4.082 ( 2.911 2.711 0.000) 3.978 4.277 ( 0.231 -1.011 0.000) 1.037 4.333 ( -1.600 4.487 0.000) 4.764 4.668 ( 5.235 7.260 0.000) 8.951 4.869 ( 8.783 -1.030 0.000) 8.843 5.303 ( 1.228 -8.226 0.000) 8.317 5.382 ( -0.094 -1.481 0.000) 1.484 5.656 ( -6.733 4.979 0.000) 8.374 6.313 ( -1.564 8.408 0.000) 8.552 6.530 ( -3.518 -3.044 0.000) 4.652 7.089 ( 1.148 -7.289 0.000) 7.379 ======================= Grid point 24 (18/125) ======================= q-point: (-0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.048 ( 1.806 0.885 0.000) 2.011 1.164 ( -3.996 10.641 0.000) 11.366 1.244 ( -1.340 0.980 0.000) 1.660 1.523 ( -0.029 -0.802 0.000) 0.802 1.751 ( 0.042 -0.654 0.000) 0.655 1.920 ( -1.878 -11.970 0.000) 12.116 2.261 ( -3.208 1.267 0.000) 3.449 2.414 ( 1.367 10.318 0.000) 10.408 2.928 ( 0.592 0.950 0.000) 1.119 3.028 ( -5.140 3.561 0.000) 6.253 3.374 ( 1.294 -4.985 0.000) 5.150 3.873 ( 4.662 -0.271 0.000) 4.670 4.046 ( -2.576 1.347 0.000) 2.907 4.134 ( 0.403 -8.256 0.000) 8.266 4.190 ( -0.421 8.162 0.000) 8.173 4.331 ( -0.253 -2.349 0.000) 2.363 4.548 ( 2.975 13.686 0.000) 14.005 5.058 ( 12.200 -4.262 0.000) 12.923 5.392 ( -0.255 0.026 0.000) 0.256 5.436 ( 0.907 -6.766 0.000) 6.827 5.497 ( -10.409 1.374 0.000) 10.499 6.170 ( -0.807 7.693 0.000) 7.735 6.553 ( -1.255 -3.753 0.000) 3.957 7.218 ( 2.048 -5.975 0.000) 6.317 ======================= Grid point 25 (19/125) ======================= q-point: (-0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.937 ( -0.000 13.151 0.000) 13.151 1.001 ( -0.000 6.458 0.000) 6.458 1.230 ( 0.000 -0.476 0.000) 0.476 1.480 ( -0.000 6.408 0.000) 6.408 1.741 ( -0.000 1.822 0.000) 1.822 2.114 ( 0.000 -13.407 0.000) 13.407 2.210 ( -0.000 2.167 0.000) 2.167 2.278 ( -0.000 7.777 0.000) 7.777 2.893 ( -0.000 8.359 0.000) 8.359 2.895 ( -0.000 3.508 0.000) 3.508 3.486 ( 0.000 -7.317 0.000) 7.317 3.977 ( -0.000 0.933 0.000) 0.933 3.983 ( 0.000 -5.679 0.000) 5.679 4.044 ( -0.000 9.546 0.000) 9.546 4.237 ( 0.000 -3.663 0.000) 3.663 4.325 ( -0.000 15.832 0.000) 15.832 4.377 ( 0.000 -3.932 0.000) 3.932 5.275 ( 0.000 -7.020 0.000) 7.020 5.352 ( -0.000 2.556 0.000) 2.556 5.375 ( -0.000 1.936 0.000) 1.936 5.549 ( 0.000 -6.090 0.000) 6.090 6.036 ( -0.000 8.556 0.000) 8.556 6.613 ( 0.000 -4.333 0.000) 4.333 7.320 ( 0.000 -4.467 0.000) 4.467 ======================= Grid point 30 (20/125) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.703 ( 7.163 -0.000 0.000) 7.163 1.008 ( 8.508 -0.000 0.000) 8.508 1.348 ( 0.403 -0.000 0.000) 0.403 1.551 ( 5.228 -0.000 0.000) 5.228 1.552 ( -2.111 0.000 0.000) 2.111 1.715 ( -5.138 0.000 0.000) 5.138 2.359 ( -10.112 0.000 0.000) 10.112 2.790 ( -0.341 0.000 0.000) 0.341 2.980 ( 3.089 -0.000 0.000) 3.089 3.107 ( -5.673 0.000 0.000) 5.673 3.399 ( 1.811 -0.000 0.000) 1.811 3.576 ( 0.732 -0.000 0.000) 0.732 3.689 ( 10.674 -0.000 0.000) 10.674 4.094 ( 8.427 -0.000 0.000) 8.427 4.176 ( -0.869 0.000 0.000) 0.869 4.505 ( -1.408 0.000 0.000) 1.408 4.765 ( 7.543 -0.000 0.000) 7.543 4.780 ( 0.830 -0.000 0.000) 0.830 4.996 ( -1.332 0.000 0.000) 1.332 5.311 ( 0.914 -0.000 0.000) 0.914 6.010 ( -1.764 0.000 0.000) 1.764 6.407 ( 1.504 -0.000 0.000) 1.504 6.654 ( -4.924 0.000 0.000) 4.924 6.826 ( -4.110 0.000 0.000) 4.110 ======================= Grid point 31 (21/125) ======================= q-point: ( 0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.827 ( 5.451 -4.579 0.000) 7.119 1.162 ( 5.412 -6.989 0.000) 8.840 1.339 ( -0.053 1.499 0.000) 1.500 1.542 ( -3.456 -3.596 0.000) 4.987 1.572 ( 1.595 3.472 0.000) 3.821 1.681 ( -2.583 -1.755 0.000) 3.123 2.253 ( -8.651 -2.557 0.000) 9.021 2.810 ( 0.595 -2.249 0.000) 2.327 2.934 ( 2.176 8.914 0.000) 9.176 3.040 ( -7.652 -2.702 0.000) 8.115 3.378 ( -0.420 2.870 0.000) 2.900 3.658 ( 0.670 -8.129 0.000) 8.156 3.816 ( 7.870 -0.029 0.000) 7.870 4.184 ( -0.647 -2.253 0.000) 2.344 4.189 ( 8.291 2.231 0.000) 8.586 4.471 ( -1.015 2.378 0.000) 2.586 4.765 ( 5.351 2.264 0.000) 5.810 4.878 ( 1.562 -1.294 0.000) 2.028 5.047 ( 3.862 -5.228 0.000) 6.500 5.329 ( 0.372 -1.205 0.000) 1.261 5.906 ( -4.206 7.242 0.000) 8.375 6.431 ( -1.022 -1.688 0.000) 1.974 6.552 ( -4.945 4.181 0.000) 6.476 6.838 ( -1.699 -6.339 0.000) 6.563 ======================= Grid point 32 (22/125) ======================= q-point: ( 0.56 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.961 ( 2.773 -5.051 0.000) 5.762 1.302 ( -0.652 2.319 0.000) 2.409 1.336 ( 2.909 -7.304 0.000) 7.862 1.479 ( -2.133 6.913 0.000) 7.235 1.594 ( -1.875 -7.288 0.000) 7.526 1.696 ( -1.069 -2.671 0.000) 2.877 2.228 ( -3.824 -3.474 0.000) 5.166 2.784 ( 1.135 11.764 0.000) 11.819 2.869 ( 0.723 -3.476 0.000) 3.550 3.008 ( -4.958 -3.345 0.000) 5.981 3.329 ( -0.244 1.896 0.000) 1.912 3.819 ( 0.438 -10.406 0.000) 10.416 3.873 ( 2.918 1.091 0.000) 3.116 4.204 ( 3.530 5.372 0.000) 6.428 4.227 ( -0.244 -3.559 0.000) 3.567 4.404 ( -0.590 4.668 0.000) 4.705 4.811 ( 4.584 2.775 0.000) 5.358 4.923 ( 3.586 -3.057 0.000) 4.713 5.195 ( 2.282 -7.092 0.000) 7.450 5.356 ( 0.019 -1.687 0.000) 1.687 5.703 ( -4.912 9.868 0.000) 11.023 6.410 ( -1.754 6.215 0.000) 6.458 6.446 ( -2.456 -2.114 0.000) 3.240 6.962 ( 0.199 -9.223 0.000) 9.225 ======================= Grid point 33 (23/125) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.044 ( 0.000 -2.917 0.000) 2.917 1.259 ( -0.000 2.100 0.000) 2.100 1.311 ( -0.000 10.196 0.000) 10.196 1.469 ( 0.000 -5.668 0.000) 5.668 1.726 ( 0.000 -10.326 0.000) 10.326 1.728 ( 0.000 -2.134 0.000) 2.134 2.244 ( 0.000 -1.109 0.000) 1.109 2.601 ( -0.000 11.741 0.000) 11.741 2.921 ( 0.000 -2.110 0.000) 2.110 3.015 ( 0.000 -1.016 0.000) 1.016 3.326 ( 0.000 -1.681 0.000) 1.681 3.877 ( 0.000 -0.182 0.000) 0.182 3.988 ( 0.000 -10.062 0.000) 10.062 4.123 ( -0.000 6.672 0.000) 6.672 4.283 ( 0.000 -3.365 0.000) 3.365 4.308 ( -0.000 6.719 0.000) 6.719 4.750 ( -0.000 8.426 0.000) 8.426 5.047 ( 0.000 -6.804 0.000) 6.804 5.324 ( 0.000 -7.377 0.000) 7.377 5.380 ( 0.000 -1.263 0.000) 1.263 5.509 ( -0.000 8.503 0.000) 8.503 6.286 ( -0.000 7.405 0.000) 7.405 6.481 ( 0.000 -3.702 0.000) 3.702 7.111 ( 0.000 -8.548 0.000) 8.548 ======================= Grid point 40 (24/125) ======================= q-point: ( 0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.851 ( 3.749 -0.000 0.000) 3.749 1.158 ( 3.083 -0.000 0.000) 3.083 1.354 ( 0.106 -0.000 0.000) 0.106 1.463 ( -3.250 0.000 0.000) 3.250 1.628 ( 1.308 -0.000 0.000) 1.308 1.646 ( -0.863 0.000 0.000) 0.863 2.132 ( -5.622 0.000 0.000) 5.622 2.798 ( 0.466 -0.000 0.000) 0.466 2.934 ( -4.888 0.000 0.000) 4.888 3.036 ( 1.213 -0.000 0.000) 1.213 3.390 ( -1.094 0.000 0.000) 1.094 3.589 ( 0.261 -0.000 0.000) 0.261 3.897 ( 4.253 -0.000 0.000) 4.253 4.158 ( -0.426 0.000 0.000) 0.426 4.298 ( 5.254 -0.000 0.000) 5.254 4.480 ( -0.501 0.000 0.000) 0.501 4.837 ( 2.432 -0.000 0.000) 2.432 4.874 ( 1.236 -0.000 0.000) 1.236 5.066 ( 4.460 -0.000 0.000) 4.460 5.323 ( 0.161 -0.000 0.000) 0.161 5.917 ( -3.593 0.000 0.000) 3.593 6.408 ( -1.002 0.000 0.000) 1.002 6.532 ( -3.089 0.000 0.000) 3.089 6.760 ( -1.162 0.000 0.000) 1.162 ======================= Grid point 41 (25/125) ======================= q-point: (-0.44 -0.56 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.907 ( 0.000 -3.700 0.000) 3.700 1.233 ( 0.000 -6.396 0.000) 6.396 1.334 ( -0.000 2.083 0.000) 2.083 1.482 ( 0.000 -4.616 0.000) 4.616 1.583 ( -0.000 6.022 0.000) 6.022 1.655 ( 0.000 -1.648 0.000) 1.648 2.135 ( 0.000 -4.155 0.000) 4.155 2.823 ( 0.000 -2.527 0.000) 2.527 2.924 ( 0.000 -2.594 0.000) 2.594 2.962 ( -0.000 9.016 0.000) 9.016 3.362 ( -0.000 2.219 0.000) 2.219 3.667 ( 0.000 -8.311 0.000) 8.311 3.914 ( -0.000 1.098 0.000) 1.098 4.175 ( 0.000 -2.395 0.000) 2.395 4.304 ( -0.000 3.471 0.000) 3.471 4.458 ( -0.000 2.436 0.000) 2.436 4.874 ( -0.000 1.007 0.000) 1.007 4.879 ( 0.000 -2.997 0.000) 2.997 5.129 ( 0.000 -3.832 0.000) 3.832 5.333 ( 0.000 -1.085 0.000) 1.085 5.824 ( -0.000 7.912 0.000) 7.912 6.403 ( 0.000 -0.797 0.000) 0.797 6.481 ( -0.000 3.814 0.000) 3.814 6.821 ( 0.000 -7.615 0.000) 7.615 ======================= Grid point 83 (26/125) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.205 ( 0.000 0.000 10.769) 10.769 0.319 ( 0.000 0.000 16.497) 16.497 0.545 ( 0.000 0.000 27.896) 27.896 1.305 ( 0.000 0.000 -0.734) 0.734 1.562 ( 0.000 0.000 2.150) 2.150 2.149 ( 0.000 0.000 -3.670) 3.670 2.358 ( 0.000 0.000 -0.864) 0.864 2.502 ( 0.000 0.000 9.543) 9.543 2.687 ( 0.000 0.000 -2.789) 2.789 2.784 ( 0.000 0.000 0.094) 0.094 3.455 ( 0.000 0.000 -6.616) 6.616 3.603 ( 0.000 0.000 -3.132) 3.132 3.753 ( 0.000 0.000 -1.534) 1.534 3.839 ( 0.000 0.000 3.465) 3.465 4.244 ( 0.000 0.000 0.931) 0.931 4.311 ( 0.000 0.000 9.654) 9.654 4.554 ( 0.000 0.000 -5.251) 5.251 5.284 ( 0.000 0.000 1.546) 1.546 5.400 ( 0.000 0.000 -0.715) 0.715 5.578 ( 0.000 0.000 1.479) 1.479 5.637 ( 0.000 0.000 -2.007) 2.007 5.732 ( 0.000 0.000 0.471) 0.471 6.841 ( 0.000 0.000 2.163) 2.163 7.084 ( 0.000 0.000 0.299) 0.299 ======================= Grid point 84 (27/125) ======================= q-point: ( 0.11 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.384 ( 6.046 -7.591 8.072) 12.623 0.512 ( 20.517 -7.357 5.408) 22.457 0.791 ( 5.434 -18.651 15.912) 25.111 1.302 ( 0.409 0.626 -0.184) 0.770 1.587 ( 0.456 -2.580 1.750) 3.150 2.173 ( 5.905 1.587 -3.694) 7.144 2.391 ( -7.425 3.703 16.248) 18.244 2.457 ( 6.683 -5.895 -1.491) 9.035 2.698 ( 0.591 -0.704 -3.513) 3.631 2.734 ( 1.622 6.504 1.402) 6.848 3.512 ( 0.264 -5.849 -7.079) 9.187 3.577 ( -5.928 -2.687 -4.307) 7.804 3.768 ( -3.647 -2.497 -0.615) 4.462 3.856 ( 2.192 0.138 1.063) 2.440 4.255 ( 3.389 2.320 1.129) 4.260 4.353 ( 2.310 -3.522 6.297) 7.576 4.536 ( -0.931 1.550 -4.946) 5.266 5.172 ( -7.441 2.668 1.813) 8.110 5.403 ( -11.216 -2.173 1.624) 11.539 5.498 ( -7.492 -1.914 3.473) 8.477 5.649 ( 8.358 -0.111 1.131) 8.435 5.867 ( 14.758 2.061 -1.390) 14.966 6.792 ( -1.067 3.938 1.568) 4.371 7.125 ( -2.659 -5.031 -2.304) 6.140 ======================= Grid point 85 (28/125) ======================= q-point: ( 0.22 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.633 ( 4.799 -12.539 -0.492) 13.435 0.845 ( 13.088 -7.382 4.119) 15.581 1.148 ( 7.994 -13.239 3.862) 15.940 1.297 ( 0.749 0.817 1.013) 1.502 1.646 ( 0.545 -3.659 0.751) 3.775 2.239 ( 6.502 2.001 -2.219) 7.156 2.271 ( -4.519 -0.141 14.518) 15.206 2.589 ( 5.340 7.741 1.144) 9.473 2.727 ( 2.198 -2.957 -4.579) 5.877 2.742 ( 8.788 -5.420 0.179) 10.327 3.507 ( -9.883 -2.314 -1.402) 10.246 3.627 ( 0.138 -5.466 -7.873) 9.585 3.814 ( 0.156 -7.394 -0.915) 7.452 3.839 ( -2.476 0.748 1.439) 2.960 4.258 ( 2.790 2.109 0.411) 3.522 4.432 ( 4.531 0.719 3.116) 5.546 4.484 ( -1.956 2.438 -3.367) 4.594 5.042 ( -8.948 1.043 2.715) 9.409 5.303 ( -6.205 -1.721 0.736) 6.482 5.487 ( -5.235 -5.236 1.902) 7.645 5.711 ( 5.371 3.653 2.740) 7.050 6.037 ( 14.215 0.390 -1.512) 14.300 6.710 ( -1.372 4.060 0.258) 4.293 7.147 ( -4.648 -3.573 -2.781) 6.489 ======================= Grid point 86 (29/125) ======================= q-point: ( 0.33 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.861 ( 2.504 -9.289 -0.861) 9.659 1.074 ( 6.898 -5.401 0.232) 8.764 1.294 ( 0.989 0.212 1.767) 2.036 1.391 ( 5.559 -5.886 -2.257) 8.405 1.706 ( 0.318 -2.930 -0.401) 2.974 2.203 ( -4.885 -1.647 9.963) 11.218 2.319 ( 6.125 2.250 -0.626) 6.555 2.517 ( 5.883 7.324 6.134) 11.220 2.776 ( 1.681 -1.627 -6.887) 7.273 3.010 ( 10.572 -7.517 -2.490) 13.209 3.420 ( -6.722 -0.958 1.202) 6.895 3.642 ( -2.899 1.268 -3.800) 4.945 3.860 ( -1.792 -7.822 -4.448) 9.175 3.986 ( 1.563 -11.075 -0.262) 11.188 4.250 ( 2.503 3.299 -2.396) 4.784 4.413 ( 0.313 4.349 -0.637) 4.406 4.435 ( 0.784 2.848 3.211) 4.363 4.907 ( -7.356 2.709 4.154) 8.871 5.286 ( -3.350 -2.447 -3.316) 5.311 5.522 ( -4.291 -5.776 2.181) 7.518 5.700 ( 4.768 4.112 2.765) 6.876 6.168 ( 8.796 2.576 -1.569) 9.299 6.645 ( -0.481 1.830 -0.306) 1.916 7.134 ( -4.099 -2.034 -3.029) 5.487 ======================= Grid point 87 (30/125) ======================= q-point: ( 0.44 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.978 ( 0.568 -2.991 1.346) 3.329 1.196 ( 2.399 -2.433 -3.739) 5.065 1.302 ( 0.232 0.075 1.667) 1.685 1.495 ( 2.008 -1.480 -4.344) 5.009 1.742 ( 0.077 -1.070 -1.221) 1.625 2.182 ( -2.265 -1.173 4.990) 5.604 2.325 ( 1.955 2.235 7.502) 8.068 2.515 ( 3.662 1.871 4.114) 5.817 2.811 ( 0.624 -0.613 -8.427) 8.473 3.181 ( 2.444 -2.561 -2.831) 4.533 3.395 ( 0.783 -0.527 0.812) 1.245 3.584 ( -2.752 0.335 -1.287) 3.056 3.985 ( -0.280 -7.663 -9.083) 11.887 4.113 ( 0.202 0.595 -5.186) 5.224 4.257 ( 0.318 -5.020 0.796) 5.093 4.351 ( 3.142 6.566 1.368) 7.406 4.396 ( -1.446 0.677 3.809) 4.130 4.791 ( -3.315 2.126 5.958) 7.142 5.276 ( -1.499 -0.455 -5.178) 5.410 5.537 ( -1.664 -1.190 5.010) 5.412 5.724 ( 2.256 -0.416 -0.624) 2.377 6.182 ( 2.209 2.781 -0.503) 3.587 6.639 ( 0.506 -0.124 -0.765) 0.926 7.117 ( -1.659 -0.702 -3.622) 4.045 ======================= Grid point 93 (31/125) ======================= q-point: ( 0.11 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.493 ( 10.931 -0.000 9.548) 14.514 0.584 ( 5.516 -0.000 22.127) 22.804 0.844 ( 24.763 -0.000 3.630) 25.028 1.315 ( 0.705 -0.000 -0.400) 0.810 1.575 ( 1.038 -0.000 2.216) 2.447 2.291 ( -11.058 0.000 17.892) 21.034 2.296 ( 9.720 -0.000 -3.742) 10.415 2.529 ( 13.136 -0.000 -1.345) 13.205 2.709 ( 1.868 -0.000 -2.897) 3.447 2.820 ( 2.783 -0.000 0.586) 2.844 3.469 ( -8.081 0.000 -1.090) 8.154 3.473 ( 1.162 -0.000 -5.833) 5.947 3.691 ( -4.111 0.000 -1.525) 4.385 3.903 ( 3.074 -0.000 1.488) 3.415 4.302 ( -0.748 0.000 9.032) 9.063 4.369 ( 7.046 -0.000 -2.052) 7.338 4.532 ( -1.648 0.000 -5.629) 5.865 5.078 ( -10.292 0.000 2.511) 10.593 5.261 ( -7.970 0.000 0.730) 8.003 5.390 ( -5.514 0.000 5.675) 7.913 5.772 ( 9.639 -0.000 0.960) 9.687 6.057 ( 12.574 -0.000 -1.507) 12.664 6.803 ( -2.494 0.000 1.129) 2.737 7.048 ( -2.793 0.000 0.121) 2.795 ======================= Grid point 94 (32/125) ======================= q-point: ( 0.22 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.590 ( 8.836 -2.519 8.057) 12.220 0.822 ( 7.071 -11.400 10.309) 16.919 1.162 ( 16.648 -4.911 1.602) 17.431 1.319 ( 0.821 0.641 0.200) 1.061 1.609 ( 1.184 -2.166 1.997) 3.175 2.159 ( -9.394 -0.425 16.451) 18.949 2.396 ( 8.721 1.992 -3.619) 9.650 2.734 ( 2.768 0.199 -3.335) 4.338 2.762 ( 14.119 -1.355 -1.880) 14.308 2.817 ( 5.607 2.464 1.830) 6.392 3.373 ( -6.930 -0.523 -0.639) 6.979 3.540 ( 1.192 -5.607 -6.181) 8.430 3.668 ( -4.962 -4.200 -1.465) 6.664 3.900 ( 2.022 3.778 1.971) 4.717 4.285 ( -0.259 0.267 6.249) 6.260 4.478 ( 2.289 -0.093 -4.028) 4.634 4.508 ( 2.209 -0.788 -2.906) 3.735 4.953 ( -7.454 0.628 3.302) 8.177 5.183 ( -6.786 -1.927 -0.557) 7.077 5.362 ( -2.954 -2.600 4.340) 5.859 5.854 ( 6.843 3.602 1.522) 7.882 6.206 ( 11.165 -0.183 -1.020) 11.213 6.741 ( -2.932 3.023 -0.093) 4.212 7.032 ( -4.391 -3.055 -0.517) 5.374 ======================= Grid point 95 (33/125) ======================= q-point: ( 0.33 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.775 ( 5.912 -7.271 2.972) 9.831 1.059 ( 5.988 -7.332 2.024) 9.680 1.315 ( 0.849 0.837 0.968) 1.536 1.393 ( 7.798 -4.001 0.109) 8.765 1.665 ( 0.869 -2.959 1.142) 3.289 2.074 ( -8.071 -2.714 13.508) 15.967 2.449 ( 4.792 2.406 -3.386) 6.342 2.695 ( 2.473 7.492 3.013) 8.445 2.796 ( 2.507 0.439 -2.908) 3.865 3.047 ( 11.391 -4.975 -2.750) 12.730 3.327 ( -2.267 -1.264 0.091) 2.597 3.635 ( -0.267 -1.291 -5.183) 5.348 3.686 ( -3.596 -8.199 -4.107) 9.850 3.920 ( 5.169 -2.495 3.380) 6.661 4.289 ( 0.386 -0.302 3.222) 3.259 4.424 ( -2.327 2.714 -4.054) 5.405 4.560 ( 3.925 3.477 -1.010) 5.339 4.876 ( -3.030 1.471 4.099) 5.305 5.169 ( -4.421 -5.620 -2.399) 7.542 5.387 ( -2.054 -4.341 2.479) 5.405 5.834 ( 3.142 6.081 2.676) 7.349 6.323 ( 7.873 2.100 -1.967) 8.383 6.651 ( -3.373 2.248 -0.465) 4.080 7.032 ( -4.163 -3.843 -1.481) 5.856 ======================= Grid point 96 (34/125) ======================= q-point: ( 0.44 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.937 ( 3.399 -4.968 2.059) 6.362 1.203 ( 4.240 -2.603 -3.279) 5.959 1.310 ( 0.114 0.710 1.517) 1.678 1.490 ( 1.207 -1.299 -1.944) 2.631 1.718 ( 0.535 -2.310 -0.027) 2.371 2.042 ( -6.862 -5.188 10.313) 13.430 2.440 ( 1.462 3.338 -0.872) 3.747 2.590 ( -0.749 6.916 6.212) 9.326 2.818 ( 0.875 -0.384 -6.678) 6.746 3.191 ( 3.947 -1.480 -2.391) 4.846 3.330 ( -3.487 -2.007 0.092) 4.024 3.642 ( 5.181 1.312 -1.813) 5.644 3.826 ( -0.232 -9.944 -8.625) 13.165 4.062 ( 3.933 -5.522 2.341) 7.172 4.275 ( -0.180 3.363 -2.641) 4.280 4.371 ( -1.401 -0.335 2.286) 2.702 4.525 ( 4.472 6.231 -0.590) 7.693 4.813 ( 0.004 3.152 5.215) 6.094 5.226 ( -0.692 -4.418 -4.117) 6.078 5.445 ( -1.741 -5.719 2.216) 6.376 5.763 ( -0.527 4.253 2.120) 4.781 6.303 ( 1.925 7.352 -1.730) 7.794 6.610 ( -2.665 -1.489 -0.537) 3.099 7.059 ( -1.449 -4.058 -2.763) 5.119 ======================= Grid point 97 (35/125) ======================= q-point: (-0.44 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.010 ( 1.866 -0.072 1.874) 2.645 1.229 ( -0.237 3.660 -3.050) 4.770 1.299 ( -0.270 0.119 1.619) 1.646 1.482 ( -2.566 0.512 -4.803) 5.469 1.747 ( 0.369 -0.600 -0.886) 1.132 2.066 ( -5.217 -7.280 5.995) 10.777 2.396 ( -0.318 2.562 3.705) 4.516 2.461 ( -3.228 5.608 6.203) 8.964 2.825 ( 0.503 0.849 -8.578) 8.635 3.185 ( -5.373 2.591 -2.790) 6.586 3.339 ( 0.675 -3.870 1.609) 4.245 3.695 ( 7.142 2.939 -1.764) 7.922 3.968 ( -1.031 -7.737 -9.759) 12.496 4.123 ( 0.604 2.899 -4.015) 4.989 4.225 ( -1.629 -1.202 1.126) 2.316 4.372 ( -0.788 0.678 3.885) 4.021 4.473 ( 5.307 7.968 1.174) 9.645 4.829 ( 6.386 -0.986 5.217) 8.305 5.285 ( 2.133 -2.132 -4.793) 5.663 5.513 ( -0.608 -4.493 3.977) 6.032 5.687 ( -5.220 1.113 -0.627) 5.374 6.194 ( -0.901 5.946 -0.546) 6.038 6.601 ( -3.089 -1.736 -0.857) 3.645 7.119 ( 1.607 -3.106 -3.708) 5.097 ======================= Grid point 98 (36/125) ======================= q-point: (-0.33 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.979 ( 0.427 6.310 -0.304) 6.332 1.089 ( -6.487 7.881 0.594) 10.224 1.283 ( -1.101 0.453 2.690) 2.942 1.422 ( -2.180 3.578 -6.343) 7.602 1.743 ( 0.171 1.592 -0.882) 1.828 2.131 ( -3.809 -6.817 -0.369) 7.817 2.349 ( -4.874 0.230 5.118) 7.072 2.365 ( 1.393 2.509 10.060) 10.462 2.800 ( -0.150 2.436 -8.506) 8.849 3.009 ( -8.577 7.087 -2.148) 11.332 3.451 ( 4.188 -5.423 1.913) 7.114 3.728 ( 6.602 3.406 -2.556) 7.856 3.973 ( -1.462 5.149 -7.588) 9.286 4.105 ( -1.042 -2.319 -4.697) 5.341 4.188 ( -2.755 6.216 -2.654) 7.299 4.329 ( -0.082 -0.522 5.070) 5.098 4.456 ( 2.870 1.041 4.177) 5.174 4.979 ( 10.949 -2.744 3.194) 11.731 5.343 ( 3.393 -0.250 -2.539) 4.245 5.578 ( -1.233 -4.029 5.321) 6.787 5.591 ( -6.402 0.037 -3.380) 7.240 6.087 ( -4.271 4.388 -0.498) 6.144 6.602 ( -1.548 -2.627 -0.913) 3.183 7.189 ( 3.358 -1.375 -4.358) 5.671 ======================= Grid point 99 (37/125) ======================= q-point: (-0.22 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.802 ( -4.270 12.966 -0.252) 13.654 0.848 ( -5.852 11.050 1.130) 12.555 1.272 ( -0.329 0.740 1.608) 1.801 1.294 ( -1.784 8.700 -1.200) 8.962 1.702 ( -0.029 3.486 -0.205) 3.493 2.142 ( -3.834 -1.039 -4.485) 5.991 2.332 ( 2.662 0.991 13.615) 13.908 2.400 ( -2.811 -8.470 4.765) 10.117 2.752 ( -0.471 3.082 -6.391) 7.111 2.778 ( -5.479 9.004 -1.237) 10.612 3.599 ( 4.379 -5.510 1.294) 7.157 3.739 ( 5.331 6.207 -7.801) 11.305 3.860 ( -1.736 5.803 -3.170) 6.836 3.996 ( 1.337 10.470 -4.668) 11.541 4.144 ( -4.730 -4.583 -0.709) 6.624 4.364 ( -0.916 -2.993 4.221) 5.255 4.486 ( 1.725 -0.737 1.741) 2.559 5.156 ( 10.904 -0.249 1.188) 10.971 5.379 ( 3.434 -0.240 2.656) 4.348 5.510 ( -6.260 -2.603 -1.136) 6.874 5.647 ( -0.026 -3.477 2.011) 4.017 5.922 ( -7.174 7.151 -0.925) 10.172 6.651 ( 0.130 -4.270 -0.717) 4.332 7.239 ( 3.248 0.799 -5.848) 6.737 ======================= Grid point 100 (38/125) ======================= q-point: (-0.11 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.533 ( -0.000 13.923 5.000) 14.793 0.589 ( -0.000 15.862 -1.212) 15.908 1.060 ( -0.000 16.916 7.090) 18.342 1.286 ( 0.000 -0.971 0.914) 1.333 1.639 ( -0.000 4.005 0.796) 4.083 2.120 ( 0.000 -0.421 -3.985) 4.007 2.369 ( 0.000 -3.142 16.988) 17.276 2.494 ( 0.000 -0.637 -2.580) 2.658 2.630 ( 0.000 -0.143 3.635) 3.638 2.716 ( -0.000 1.806 -5.279) 5.580 3.626 ( -0.000 7.131 -8.069) 10.769 3.711 ( -0.000 8.068 -8.825) 11.957 3.755 ( 0.000 -4.031 3.148) 5.114 3.906 ( -0.000 4.746 -4.188) 6.330 4.177 ( 0.000 -3.922 1.293) 4.130 4.379 ( -0.000 0.687 6.167) 6.205 4.515 ( 0.000 -1.538 -2.993) 3.365 5.205 ( -0.000 1.137 0.809) 1.395 5.489 ( 0.000 -5.029 1.538) 5.258 5.519 ( 0.000 -4.433 4.609) 6.395 5.694 ( 0.000 -2.702 0.348) 2.724 5.699 ( -0.000 11.651 -1.041) 11.697 6.726 ( 0.000 -4.654 0.283) 4.662 7.226 ( -0.000 3.868 -6.974) 7.975 ======================= Grid point 103 (39/125) ======================= q-point: ( 0.22 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.729 ( 5.986 -0.000 19.084) 20.000 0.780 ( 10.900 -0.000 4.083) 11.640 1.322 ( 12.700 -0.000 -0.299) 12.703 1.335 ( 0.811 -0.000 0.070) 0.814 1.608 ( 1.418 -0.000 3.054) 3.367 2.032 ( -9.532 0.000 14.682) 17.505 2.483 ( 2.354 -0.000 -1.953) 3.059 2.775 ( 2.000 -0.000 -3.112) 3.699 2.897 ( 2.031 -0.000 0.699) 2.148 2.944 ( 16.130 -0.000 -2.531) 16.328 3.325 ( -0.067 0.000 -0.223) 0.233 3.501 ( 0.179 -0.000 -4.944) 4.948 3.581 ( -2.431 0.000 -0.862) 2.579 3.965 ( 2.488 -0.000 0.547) 2.547 4.277 ( -1.116 0.000 7.709) 7.789 4.481 ( -2.175 0.000 -6.241) 6.609 4.547 ( 7.158 -0.000 -2.403) 7.551 4.875 ( -5.117 0.000 3.620) 6.268 5.091 ( -5.506 0.000 -0.242) 5.511 5.323 ( -0.638 0.000 3.008) 3.075 5.967 ( 5.141 -0.000 0.472) 5.163 6.315 ( 7.302 -0.000 0.344) 7.310 6.725 ( -3.711 0.000 -1.532) 4.015 6.948 ( -4.860 0.000 -0.024) 4.860 ======================= Grid point 104 (40/125) ======================= q-point: ( 0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.793 ( 7.046 -0.998 10.555) 12.730 1.004 ( 7.157 -8.589 4.058) 11.894 1.338 ( 0.663 0.757 0.538) 1.141 1.455 ( 6.990 -0.568 -0.635) 7.042 1.639 ( 1.079 -1.690 3.319) 3.878 1.929 ( -8.697 -1.745 12.563) 15.379 2.473 ( -3.623 -0.157 -0.185) 3.631 2.784 ( -0.071 -0.447 -3.014) 3.047 2.860 ( 1.409 6.637 0.301) 6.792 3.116 ( 5.895 -2.376 -2.473) 6.820 3.344 ( 3.154 1.774 -0.088) 3.620 3.544 ( -0.500 -5.933 -5.931) 8.404 3.618 ( 4.606 -2.209 -1.046) 5.214 3.995 ( 6.339 1.247 1.538) 6.641 4.272 ( -0.658 -1.087 6.490) 6.613 4.438 ( -1.949 2.002 -6.192) 6.793 4.639 ( 4.843 0.853 -1.868) 5.260 4.856 ( 0.006 -2.305 3.270) 4.000 5.044 ( -3.661 -2.389 -0.324) 4.384 5.331 ( -0.168 -1.419 1.324) 1.948 5.961 ( 1.192 5.647 1.214) 5.897 6.405 ( 4.378 -1.457 -0.216) 4.619 6.643 ( -4.848 3.182 -2.367) 6.263 6.916 ( -4.345 -3.504 -0.314) 5.591 ======================= Grid point 105 (41/125) ======================= q-point: ( 0.44 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.918 ( 5.271 -3.900 5.793) 8.750 1.199 ( 5.076 -5.658 -1.356) 7.722 1.328 ( 0.142 1.251 1.325) 1.827 1.502 ( 0.992 1.339 -0.615) 1.776 1.685 ( 0.629 -2.571 2.595) 3.707 1.874 ( -7.298 -4.177 10.593) 13.524 2.412 ( -6.680 -0.939 1.335) 6.877 2.744 ( 1.899 9.753 1.646) 10.071 2.805 ( 0.253 -1.801 -4.674) 5.015 3.163 ( -4.560 -3.036 -1.867) 5.787 3.322 ( 1.310 3.048 0.551) 3.363 3.679 ( 2.739 -7.975 -7.307) 11.158 3.726 ( 6.006 -1.707 -3.023) 6.937 4.093 ( 8.076 -0.496 3.440) 8.793 4.291 ( -0.197 -1.504 4.078) 4.351 4.370 ( -1.897 3.144 -4.624) 5.905 4.656 ( 5.212 2.957 -0.694) 6.033 4.873 ( 1.616 2.032 3.214) 4.132 5.122 ( 1.146 -8.007 -1.550) 8.236 5.360 ( -0.599 -2.783 -0.049) 2.847 5.839 ( -2.817 7.528 2.136) 8.317 6.423 ( 0.282 4.931 -2.328) 5.461 6.539 ( -5.108 -0.428 -0.842) 5.195 6.957 ( -1.461 -6.126 -1.413) 6.454 ======================= Grid point 106 (42/125) ======================= q-point: (-0.44 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.025 ( 3.261 -2.167 3.282) 5.109 1.292 ( 0.715 2.831 -1.107) 3.122 1.304 ( 1.378 0.025 -0.152) 1.387 1.454 ( -3.172 1.025 -2.229) 4.010 1.732 ( 0.616 -2.060 0.875) 2.322 1.882 ( -5.375 -6.871 8.353) 12.078 2.344 ( -5.718 -0.393 1.950) 6.054 2.610 ( 1.789 9.626 3.929) 10.550 2.835 ( 0.692 -0.760 -7.207) 7.280 3.113 ( -7.277 -0.726 -1.619) 7.491 3.323 ( 1.963 -0.897 1.549) 2.657 3.799 ( 4.654 0.485 -2.386) 5.253 3.838 ( 0.680 -7.892 -9.963) 12.729 4.167 ( 3.835 1.238 3.911) 5.616 4.259 ( -0.822 4.972 -4.522) 6.771 4.342 ( -0.965 -2.126 4.307) 4.900 4.667 ( 5.588 6.281 -0.470) 8.420 4.906 ( 7.393 -1.071 3.603) 8.294 5.259 ( 2.816 -5.363 -2.860) 6.699 5.408 ( -1.827 -5.029 0.053) 5.351 5.666 ( -6.617 6.196 1.843) 9.251 6.296 ( -1.596 7.548 -1.876) 7.940 6.518 ( -3.748 -2.707 -0.641) 4.667 7.059 ( 0.965 -6.395 -2.912) 7.093 ======================= Grid point 107 (43/125) ======================= q-point: (-0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.058 ( 1.426 1.987 1.152) 2.703 1.171 ( -3.012 9.442 1.122) 9.974 1.284 ( -0.832 1.458 3.398) 3.790 1.438 ( -0.270 -0.033 -7.626) 7.631 1.757 ( 0.316 -0.230 -0.323) 0.507 1.959 ( -2.600 -8.882 4.220) 10.172 2.283 ( -3.187 0.570 2.296) 3.969 2.490 ( 1.260 7.623 7.150) 10.527 2.836 ( 0.321 1.491 -8.896) 9.026 3.012 ( -4.775 3.753 -1.503) 6.257 3.396 ( 1.602 -5.123 2.320) 5.847 3.839 ( 3.855 0.409 -3.782) 5.416 3.931 ( -1.783 -3.668 -8.538) 9.462 4.139 ( 0.401 5.765 -4.211) 7.150 4.197 ( -0.450 0.061 2.277) 2.322 4.357 ( -0.321 0.171 3.843) 3.861 4.583 ( 2.811 9.467 1.992) 10.075 5.078 ( 11.341 -4.112 2.009) 12.230 5.366 ( 3.679 -2.718 -1.892) 4.950 5.460 ( -6.207 -4.403 -2.049) 7.881 5.492 ( -6.662 1.447 2.970) 7.436 6.164 ( -0.860 7.233 -0.887) 7.338 6.530 ( -1.714 -3.367 -1.293) 3.993 7.169 ( 1.528 -4.956 -4.371) 6.783 ======================= Grid point 108 (44/125) ======================= q-point: (-0.22 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.965 ( -0.000 12.429 2.892) 12.761 0.989 ( -0.000 7.653 -1.141) 7.738 1.266 ( -0.000 0.105 3.308) 3.309 1.402 ( -0.000 4.641 -6.630) 8.093 1.746 ( -0.000 1.831 -0.581) 1.921 2.073 ( 0.000 -6.022 -2.118) 6.384 2.271 ( 0.000 -3.017 4.534) 5.446 2.400 ( -0.000 4.656 10.954) 11.903 2.801 ( -0.000 2.921 -8.864) 9.333 2.883 ( -0.000 8.028 -1.048) 8.097 3.511 ( 0.000 -7.264 2.481) 7.676 3.878 ( -0.000 2.299 -8.570) 8.873 3.901 ( -0.000 2.466 -4.830) 5.423 4.071 ( -0.000 1.018 0.672) 1.220 4.165 ( -0.000 6.999 -6.810) 9.765 4.328 ( -0.000 0.441 5.740) 5.757 4.502 ( -0.000 2.081 4.363) 4.833 5.290 ( 0.000 -7.012 1.589) 7.190 5.314 ( -0.000 4.288 -1.317) 4.486 5.423 ( 0.000 -1.755 1.542) 2.336 5.551 ( 0.000 -6.140 0.145) 6.142 6.032 ( -0.000 8.668 -0.799) 8.705 6.582 ( 0.000 -4.164 -1.526) 4.434 7.243 ( 0.000 -2.634 -5.915) 6.475 ======================= Grid point 113 (45/125) ======================= q-point: ( 0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.878 ( 5.629 -0.000 15.794) 16.768 1.019 ( 7.704 -0.000 1.220) 7.800 1.353 ( 0.522 -0.000 0.455) 0.692 1.530 ( 4.686 -0.000 -0.842) 4.761 1.638 ( 0.735 -0.000 5.154) 5.206 1.808 ( -7.815 0.000 10.729) 13.273 2.382 ( -8.899 0.000 2.317) 9.195 2.766 ( -0.618 0.000 -2.603) 2.676 2.955 ( 2.799 -0.000 -2.203) 3.562 3.093 ( -4.847 0.000 -1.464) 5.063 3.407 ( 2.244 -0.000 0.821) 2.390 3.494 ( 0.941 -0.000 -7.288) 7.348 3.700 ( 9.450 -0.000 0.297) 9.455 4.099 ( 8.629 -0.000 0.606) 8.651 4.252 ( -0.646 0.000 7.196) 7.225 4.432 ( -1.593 0.000 -6.725) 6.911 4.739 ( 7.698 -0.000 -2.698) 8.158 4.820 ( 0.370 -0.000 3.434) 3.453 4.997 ( -1.271 0.000 0.211) 1.288 5.323 ( 0.246 -0.000 0.779) 0.817 6.009 ( -1.900 0.000 0.025) 1.900 6.423 ( 1.690 -0.000 1.556) 2.297 6.608 ( -5.691 0.000 -4.309) 7.139 6.829 ( -3.892 0.000 0.349) 3.908 ======================= Grid point 114 (46/125) ======================= q-point: ( 0.44 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.947 ( 4.972 -0.921 10.919) 12.033 1.161 ( 4.747 -6.006 0.404) 7.666 1.349 ( 0.165 1.043 0.938) 1.413 1.553 ( 1.320 2.504 -0.286) 2.845 1.653 ( -0.418 -1.623 6.823) 7.026 1.740 ( -5.278 -2.008 7.921) 9.728 2.285 ( -8.089 -2.186 3.220) 8.977 2.778 ( 0.359 -1.498 -3.521) 3.843 2.918 ( 2.087 7.659 -1.367) 8.055 3.032 ( -7.207 -2.535 -0.764) 7.678 3.389 ( 0.018 3.004 1.175) 3.226 3.570 ( 0.993 -7.122 -8.054) 10.797 3.810 ( 7.040 0.250 -0.862) 7.097 4.207 ( 7.763 0.273 2.204) 8.074 4.260 ( 0.551 -0.969 6.538) 6.633 4.397 ( -1.231 2.169 -6.846) 7.286 4.769 ( 5.419 2.790 -0.301) 6.103 4.891 ( 1.184 -2.274 1.396) 2.919 5.041 ( 3.741 -4.829 -0.391) 6.121 5.331 ( -0.008 -0.734 -0.124) 0.744 5.912 ( -4.315 6.439 0.775) 7.790 6.442 ( -0.895 -1.025 1.256) 1.851 6.503 ( -5.371 3.617 -4.829) 8.078 6.838 ( -1.621 -5.606 -0.003) 5.836 ======================= Grid point 115 (47/125) ======================= q-point: ( 0.56 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.026 ( 2.686 -2.338 6.361) 7.290 1.304 ( 2.779 -5.431 -2.699) 6.671 1.323 ( -0.327 1.889 1.856) 2.668 1.476 ( -1.862 6.171 0.101) 6.447 1.693 ( -0.191 -4.140 7.159) 8.272 1.734 ( -2.941 -3.410 5.517) 7.122 2.255 ( -3.764 -2.954 2.842) 5.565 2.782 ( 0.811 8.026 -1.135) 8.146 2.825 ( 0.762 -0.078 -3.526) 3.608 3.001 ( -4.727 -3.079 -0.719) 5.687 3.346 ( 0.150 1.816 1.726) 2.510 3.714 ( 0.591 -8.798 -9.267) 12.792 3.857 ( 2.682 1.388 -1.816) 3.524 4.262 ( 3.961 3.006 4.333) 6.596 4.285 ( -0.123 -2.205 5.371) 5.807 4.332 ( -0.975 4.096 -6.454) 7.706 4.803 ( 4.394 2.770 -0.935) 5.278 4.944 ( 3.002 -3.300 2.015) 4.895 5.189 ( 2.935 -6.863 -0.542) 7.484 5.345 ( -0.532 -1.325 -1.525) 2.089 5.720 ( -4.833 9.488 1.935) 10.823 6.377 ( -2.370 5.546 -3.800) 7.128 6.440 ( -1.991 -1.800 0.325) 2.704 6.947 ( 0.145 -8.133 -1.461) 8.265 ======================= Grid point 116 (48/125) ======================= q-point: (-0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.074 ( 0.000 -1.216 3.147) 3.374 1.276 ( -0.000 4.152 1.925) 4.577 1.337 ( -0.000 7.059 2.230) 7.403 1.405 ( 0.000 -3.838 -6.064) 7.176 1.745 ( 0.000 -1.489 0.764) 1.674 1.802 ( 0.000 -8.115 7.839) 11.283 2.265 ( 0.000 -0.847 2.160) 2.320 2.635 ( -0.000 9.433 3.350) 10.010 2.846 ( 0.000 -0.572 -7.378) 7.400 3.005 ( 0.000 -0.764 -1.014) 1.270 3.347 ( 0.000 -1.875 2.202) 2.892 3.846 ( 0.000 -6.779 -10.328) 12.354 3.854 ( -0.000 0.313 -2.486) 2.506 4.225 ( -0.000 3.526 6.433) 7.336 4.242 ( -0.000 5.954 -6.721) 8.979 4.329 ( 0.000 -2.628 4.640) 5.333 4.749 ( -0.000 7.513 -0.382) 7.523 5.063 ( 0.000 -6.759 1.609) 6.948 5.324 ( 0.000 -7.451 -0.030) 7.451 5.358 ( 0.000 -1.217 -3.028) 3.263 5.528 ( -0.000 8.846 2.632) 9.229 6.268 ( -0.000 6.457 -2.080) 6.784 6.465 ( 0.000 -3.032 -0.798) 3.135 7.076 ( 0.000 -7.404 -3.128) 8.038 ======================= Grid point 123 (49/125) ======================= q-point: ( 0.44 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.995 ( 2.966 -0.000 13.294) 13.621 1.156 ( 2.852 -0.000 -0.076) 2.853 1.360 ( 0.117 -0.000 0.639) 0.649 1.576 ( -1.083 0.000 7.481) 7.559 1.636 ( -0.209 0.000 4.039) 4.045 1.687 ( -1.197 0.000 3.973) 4.149 2.174 ( -5.295 0.000 4.169) 6.739 2.770 ( 0.378 -0.000 -3.098) 3.121 2.931 ( -4.671 0.000 -0.251) 4.678 3.010 ( 1.224 -0.000 -2.393) 2.688 3.407 ( -0.886 0.000 1.710) 1.926 3.512 ( 0.358 -0.000 -7.450) 7.459 3.885 ( 3.836 -0.000 -1.218) 4.024 4.229 ( 0.012 -0.000 6.914) 6.914 4.327 ( 5.602 -0.000 2.461) 6.119 4.402 ( -0.768 0.000 -7.340) 7.380 4.860 ( 1.413 -0.000 -1.598) 2.133 4.862 ( 1.910 -0.000 2.182) 2.899 5.060 ( 4.397 -0.000 -0.490) 4.424 5.327 ( 0.060 -0.000 0.194) 0.203 5.916 ( -3.582 0.000 -0.111) 3.584 6.415 ( -2.360 0.000 0.426) 2.398 6.484 ( -2.033 0.000 -4.249) 4.711 6.767 ( -1.069 0.000 0.786) 1.327 ======================= Grid point 124 (50/125) ======================= q-point: (-0.44 -0.56 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.018 ( 0.000 -0.816 10.251) 10.283 1.225 ( 0.000 -5.505 -0.507) 5.528 1.349 ( -0.000 1.379 1.197) 1.826 1.556 ( -0.000 3.174 2.710) 4.174 1.627 ( 0.000 -1.203 9.210) 9.288 1.692 ( 0.000 -1.231 3.089) 3.325 2.172 ( 0.000 -3.545 3.813) 5.207 2.787 ( 0.000 -1.622 -3.876) 4.202 2.921 ( 0.000 -2.451 -0.233) 2.462 2.946 ( -0.000 7.815 -1.392) 7.938 3.380 ( -0.000 2.193 1.866) 2.879 3.582 ( 0.000 -7.396 -8.031) 10.918 3.899 ( -0.000 1.239 -1.565) 1.996 4.243 ( 0.000 -1.838 6.768) 7.014 4.345 ( -0.000 2.540 3.840) 4.604 4.378 ( -0.000 2.232 -8.048) 8.352 4.862 ( -0.000 0.826 -1.360) 1.591 4.898 ( 0.000 -2.850 1.796) 3.369 5.125 ( 0.000 -3.980 -0.401) 4.000 5.330 ( 0.000 -0.406 -0.447) 0.604 5.830 ( -0.000 7.123 0.706) 7.158 6.393 ( -0.000 0.133 -2.130) 2.134 6.448 ( -0.000 2.795 -1.820) 3.335 6.822 ( 0.000 -6.745 0.091) 6.745 ======================= Grid point 166 (51/125) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.410 ( 0.000 0.000 10.727) 10.727 0.624 ( 0.000 0.000 15.469) 15.469 1.052 ( 0.000 0.000 25.183) 25.183 1.271 ( 0.000 0.000 -3.127) 3.127 1.580 ( 0.000 0.000 -0.845) 0.845 2.073 ( 0.000 0.000 -3.516) 3.516 2.330 ( 0.000 0.000 -2.186) 2.186 2.602 ( 0.000 0.000 -6.315) 6.315 2.763 ( 0.000 0.000 17.242) 17.242 2.792 ( 0.000 0.000 0.878) 0.878 3.295 ( 0.000 0.000 -9.456) 9.456 3.547 ( 0.000 0.000 -2.297) 2.297 3.714 ( 0.000 0.000 -2.447) 2.447 3.924 ( 0.000 0.000 5.111) 5.111 4.255 ( 0.000 0.000 0.002) 0.002 4.412 ( 0.000 0.000 -9.567) 9.567 4.538 ( 0.000 0.000 13.341) 13.341 5.321 ( 0.000 0.000 2.288) 2.288 5.378 ( 0.000 0.000 -1.772) 1.772 5.584 ( 0.000 0.000 -3.381) 3.381 5.616 ( 0.000 0.000 2.395) 2.395 5.742 ( 0.000 0.000 0.484) 0.484 6.897 ( 0.000 0.000 3.550) 3.550 7.090 ( 0.000 0.000 0.277) 0.277 ======================= Grid point 167 (52/125) ======================= q-point: ( 0.11 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.592 ( 10.100 -1.622 10.162) 14.419 0.649 ( 10.658 -3.461 10.767) 15.540 1.132 ( 1.783 -6.794 19.002) 20.259 1.284 ( 0.939 -0.683 -2.085) 2.387 1.596 ( 0.485 -1.425 -1.386) 2.046 2.098 ( 5.702 1.383 -3.354) 6.758 2.413 ( 6.335 -4.635 -2.860) 8.354 2.597 ( 0.682 1.194 -6.906) 7.041 2.709 ( -5.216 1.887 16.617) 17.519 2.770 ( 2.079 3.629 2.941) 5.113 3.346 ( 1.188 -4.398 -9.686) 10.703 3.539 ( -3.923 -3.142 -0.265) 5.033 3.731 ( -2.970 -3.418 -2.987) 5.425 3.914 ( 1.657 2.299 4.360) 5.200 4.256 ( 2.599 2.600 -1.002) 3.810 4.405 ( -0.584 0.017 -8.316) 8.336 4.537 ( -0.437 -0.362 11.436) 11.450 5.212 ( -6.102 2.819 2.014) 7.017 5.415 ( -9.482 -4.468 0.215) 10.484 5.488 ( -6.566 0.087 -3.027) 7.230 5.679 ( 8.908 0.176 1.954) 9.121 5.847 ( 13.162 1.326 -0.883) 13.258 6.846 ( -1.782 4.117 3.780) 5.866 7.102 ( -1.829 -2.169 -0.806) 2.949 ======================= Grid point 168 (53/125) ======================= q-point: ( 0.22 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.692 ( 4.902 -4.545 6.823) 9.552 0.934 ( 13.235 -5.686 5.095) 15.279 1.260 ( 3.151 -4.251 7.686) 9.331 1.311 ( 1.332 -0.885 0.342) 1.635 1.632 ( 0.583 -2.011 -2.592) 3.332 2.169 ( 8.492 1.250 -2.504) 8.942 2.556 ( 1.656 2.926 2.888) 4.432 2.592 ( 6.100 -0.147 -5.453) 8.183 2.625 ( -3.565 -0.602 8.306) 9.059 2.772 ( 5.779 -0.781 3.142) 6.624 3.434 ( -0.428 -5.569 -9.345) 10.887 3.531 ( -7.227 -3.449 1.078) 8.080 3.769 ( -3.125 -6.156 -3.093) 7.565 3.897 ( 2.300 1.394 4.107) 4.909 4.222 ( 1.676 4.685 -4.200) 6.512 4.405 ( 0.621 0.395 -4.253) 4.316 4.536 ( 0.006 0.546 7.135) 7.156 5.100 ( -7.255 0.875 2.881) 7.855 5.314 ( -8.690 -0.980 0.355) 8.752 5.458 ( -3.697 -2.531 -3.929) 5.959 5.770 ( 6.700 1.946 3.025) 7.604 6.002 ( 13.141 0.561 -2.007) 13.305 6.745 ( -2.356 4.600 3.318) 6.141 7.097 ( -3.529 -1.440 -2.506) 4.561 ======================= Grid point 169 (54/125) ======================= q-point: ( 0.33 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.852 ( 4.133 -7.364 0.666) 8.471 1.110 ( 4.101 -2.026 3.721) 5.896 1.329 ( 0.859 -0.925 1.510) 1.968 1.361 ( 5.029 -0.845 -0.599) 5.135 1.667 ( 0.348 -1.483 -3.846) 4.136 2.253 ( 7.067 1.402 0.702) 7.239 2.500 ( -3.401 -0.605 9.636) 10.236 2.602 ( -0.517 0.087 -4.950) 4.978 2.630 ( 7.528 6.161 2.903) 10.151 2.957 ( 8.932 -6.447 -2.592) 11.316 3.460 ( -7.257 -2.323 2.593) 8.049 3.521 ( -0.118 -2.933 -8.525) 9.016 3.771 ( -4.720 -2.425 -4.675) 7.072 3.989 ( 1.946 -4.976 -0.030) 5.343 4.180 ( 2.208 1.425 -3.804) 4.623 4.394 ( 0.790 2.189 -1.398) 2.715 4.513 ( -0.393 1.754 4.751) 5.079 4.996 ( -5.568 1.676 4.614) 7.423 5.244 ( -5.145 -0.563 -1.557) 5.405 5.476 ( -2.318 -4.367 -5.456) 7.363 5.790 ( 4.555 3.663 5.416) 7.968 6.131 ( 8.393 1.271 -2.178) 8.764 6.660 ( -1.339 2.592 1.964) 3.517 7.063 ( -3.778 -0.376 -4.165) 5.635 ======================= Grid point 170 (55/125) ======================= q-point: ( 0.44 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.006 ( 2.490 -5.678 0.475) 6.219 1.121 ( -0.572 2.204 -2.262) 3.210 1.338 ( 0.125 0.092 1.857) 1.864 1.429 ( 2.588 -0.549 -2.258) 3.478 1.686 ( 0.086 -0.477 -4.695) 4.720 2.288 ( 2.142 1.119 6.432) 6.871 2.502 ( -1.888 -2.779 6.676) 7.474 2.598 ( 0.639 0.376 -7.294) 7.331 2.621 ( 3.961 3.941 3.848) 6.784 3.117 ( 3.146 -2.702 -3.621) 5.506 3.421 ( -1.047 -0.156 1.721) 2.020 3.539 ( -1.847 -1.008 -3.683) 4.242 3.788 ( -1.122 -3.443 -10.727) 11.322 3.993 ( -0.519 2.451 -7.218) 7.640 4.265 ( 1.089 -5.260 0.341) 5.382 4.361 ( 1.231 3.134 -0.258) 3.377 4.485 ( -0.485 0.716 5.086) 5.159 4.923 ( -2.074 0.953 7.290) 7.639 5.196 ( -1.964 0.451 -3.791) 4.293 5.515 ( -0.994 -2.390 -6.059) 6.589 5.788 ( 2.027 1.563 6.427) 6.918 6.169 ( 2.253 1.490 -0.816) 2.822 6.634 ( 0.145 0.285 0.486) 0.581 7.027 ( -1.762 0.049 -5.557) 5.830 ======================= Grid point 176 (56/125) ======================= q-point: ( 0.11 0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.709 ( 6.039 -0.000 12.363) 13.760 0.829 ( 19.123 -0.000 4.697) 19.692 1.106 ( 5.064 -0.000 22.033) 22.608 1.296 ( 1.544 -0.000 -1.849) 2.408 1.596 ( 1.215 -0.000 -0.759) 1.433 2.216 ( 9.717 -0.000 -4.007) 10.511 2.487 ( 11.625 -0.000 -3.018) 12.011 2.622 ( 1.731 -0.000 -6.314) 6.547 2.629 ( -8.630 0.000 18.136) 20.085 2.838 ( 3.571 -0.000 1.338) 3.813 3.336 ( 2.557 -0.000 -7.619) 8.036 3.448 ( -6.708 0.000 -0.849) 6.762 3.657 ( -3.924 0.000 -1.992) 4.401 3.952 ( 1.511 -0.000 3.448) 3.765 4.334 ( 5.258 -0.000 -2.009) 5.629 4.383 ( -2.242 0.000 -9.583) 9.842 4.518 ( -1.404 0.000 12.623) 12.701 5.135 ( -9.342 0.000 3.183) 9.869 5.273 ( -7.757 0.000 0.596) 7.780 5.410 ( -4.582 0.000 -2.490) 5.215 5.799 ( 9.186 -0.000 1.839) 9.369 6.027 ( 13.004 -0.000 -1.712) 13.117 6.846 ( -3.810 0.000 3.108) 4.917 7.050 ( -3.065 0.000 0.008) 3.065 ======================= Grid point 177 (57/125) ======================= q-point: ( 0.22 0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.764 ( 7.467 2.205 9.937) 12.624 1.032 ( 9.772 -2.026 8.472) 13.091 1.250 ( 8.081 -4.524 9.471) 13.246 1.320 ( 1.731 -0.567 -0.024) 1.821 1.622 ( 1.548 -0.873 -1.250) 2.173 2.319 ( 9.070 2.231 -3.561) 9.996 2.497 ( -9.841 -0.394 17.015) 19.660 2.638 ( 2.468 1.400 -6.648) 7.228 2.709 ( 15.434 -2.937 -3.004) 15.996 2.865 ( 4.687 2.526 3.082) 6.152 3.355 ( -3.937 -0.974 -2.663) 4.852 3.416 ( -0.554 -3.889 -4.591) 6.043 3.635 ( -4.510 -3.853 -1.875) 6.221 3.949 ( 1.345 2.050 2.977) 3.856 4.303 ( -0.704 4.049 -7.315) 8.390 4.421 ( 2.686 -0.543 -2.359) 3.616 4.526 ( -0.019 -2.294 7.766) 8.098 5.023 ( -6.625 0.365 3.684) 7.589 5.185 ( -7.506 -1.222 0.455) 7.618 5.377 ( -3.048 -1.423 -2.334) 4.094 5.891 ( 6.851 1.819 2.280) 7.446 6.173 ( 11.119 0.820 -2.402) 11.405 6.763 ( -4.590 2.925 2.488) 5.984 7.020 ( -4.314 -1.697 -0.852) 4.713 ======================= Grid point 178 (58/125) ======================= q-point: ( 0.33 0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.853 ( 7.198 -1.607 5.211) 9.030 1.144 ( 4.259 -0.844 6.763) 8.037 1.333 ( 1.365 -0.241 0.782) 1.592 1.407 ( 5.518 -1.828 1.769) 6.076 1.656 ( 1.297 -1.032 -2.512) 3.010 2.344 ( -2.454 1.551 7.825) 8.346 2.423 ( -0.743 -0.923 6.166) 6.279 2.640 ( 2.514 2.186 -7.470) 8.180 2.819 ( 4.518 5.892 3.985) 8.427 2.986 ( 10.132 -4.756 -2.946) 11.574 3.334 ( -3.042 -2.581 0.482) 4.018 3.491 ( 2.083 -3.714 -8.133) 9.180 3.637 ( -5.634 -3.874 -2.133) 7.162 3.974 ( 4.135 -1.713 1.882) 4.855 4.233 ( -0.592 3.232 -7.285) 7.991 4.439 ( 1.690 0.850 2.631) 3.241 4.549 ( 0.993 1.453 1.548) 2.344 4.961 ( -2.946 0.452 4.297) 5.229 5.145 ( -4.535 -3.714 -0.408) 5.876 5.373 ( -2.719 -2.897 -3.641) 5.389 5.904 ( 3.064 4.255 4.288) 6.774 6.270 ( 7.298 2.484 -3.438) 8.441 6.661 ( -4.172 2.033 1.735) 4.955 6.994 ( -4.090 -1.909 -2.448) 5.134 ======================= Grid point 179 (59/125) ======================= q-point: ( 0.44 0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.981 ( 5.603 -3.493 1.806) 6.845 1.169 ( 1.803 2.292 1.260) 3.176 1.342 ( 0.274 0.385 1.737) 1.800 1.459 ( 1.457 0.843 -1.167) 2.048 1.683 ( 0.893 -0.541 -3.812) 3.952 2.271 ( -6.385 -0.791 12.200) 13.792 2.452 ( 0.735 -1.335 1.320) 2.016 2.634 ( 1.963 2.133 -8.974) 9.431 2.732 ( -1.667 6.326 6.421) 9.167 3.135 ( 4.358 -1.528 -3.244) 5.644 3.343 ( -2.604 -2.516 1.374) 3.873 3.575 ( 4.847 -0.844 -6.369) 8.047 3.667 ( -1.663 -6.766 -6.490) 9.522 4.036 ( 1.904 1.535 -6.444) 6.892 4.215 ( 1.126 -1.255 -0.683) 1.820 4.455 ( 2.879 0.513 3.528) 4.582 4.513 ( 1.392 4.174 0.834) 4.478 4.926 ( -0.011 0.993 6.106) 6.187 5.166 ( -0.781 -2.229 -2.534) 3.464 5.413 ( -2.236 -5.973 -4.996) 8.102 5.844 ( -1.022 4.486 5.811) 7.412 6.260 ( 1.674 5.373 -2.690) 6.237 6.611 ( -2.717 -0.892 0.865) 2.988 6.989 ( -1.485 -2.227 -4.372) 5.126 ======================= Grid point 180 (60/125) ======================= q-point: (-0.44 0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.067 ( 1.748 1.461 4.175) 4.756 1.137 ( 2.280 2.542 -6.101) 6.991 1.333 ( -0.617 0.307 1.832) 1.957 1.419 ( -2.976 2.633 -1.407) 4.215 1.695 ( 0.596 0.254 -4.696) 4.741 2.215 ( -5.824 -1.621 9.298) 11.090 2.469 ( -4.056 -2.854 3.111) 5.854 2.586 ( -2.184 4.186 -6.385) 7.941 2.645 ( 2.427 2.989 3.607) 5.276 3.122 ( -4.678 2.909 -3.544) 6.550 3.384 ( 1.994 -3.935 2.885) 5.271 3.635 ( 5.258 1.873 -4.849) 7.394 3.765 ( -0.659 -5.361 -11.025) 12.277 4.005 ( 1.295 2.378 -7.567) 8.037 4.251 ( -0.415 -0.857 1.796) 2.033 4.452 ( 1.558 5.931 1.872) 6.412 4.488 ( 3.271 0.806 2.499) 4.194 4.949 ( 4.150 -0.802 6.816) 8.021 5.206 ( 2.740 -1.914 -4.063) 5.261 5.484 ( -1.724 -5.131 -5.634) 7.813 5.747 ( -5.085 2.243 5.996) 8.176 6.176 ( -1.436 4.623 -1.381) 5.034 6.599 ( -2.570 -1.671 0.925) 3.202 7.029 ( 1.669 -2.455 -5.448) 6.204 ======================= Grid point 181 (61/125) ======================= q-point: (-0.33 0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.964 ( -0.707 9.273 -1.192) 9.376 1.119 ( -2.222 4.471 2.752) 5.701 1.313 ( -2.835 -0.152 -3.298) 4.351 1.339 ( -1.177 1.726 1.984) 2.881 1.689 ( 0.282 1.193 -4.734) 4.890 2.159 ( -5.783 -0.217 3.729) 6.884 2.439 ( -6.458 -3.664 4.669) 8.771 2.540 ( 0.213 0.627 -5.640) 5.678 2.645 ( 2.819 1.503 5.173) 6.080 2.961 ( -7.190 6.545 -2.598) 10.064 3.498 ( 4.210 -4.366 1.859) 6.343 3.635 ( 3.666 4.900 -6.813) 9.158 3.806 ( -0.130 -1.447 -9.129) 9.244 4.026 ( 1.732 -1.281 -3.561) 4.162 4.181 ( -3.721 6.557 1.531) 7.693 4.396 ( 1.788 2.469 1.758) 3.519 4.510 ( 1.609 0.046 2.454) 2.935 5.052 ( 7.927 -2.024 3.639) 8.955 5.298 ( 5.770 -2.313 -2.577) 6.729 5.504 ( -3.297 -0.839 -5.023) 6.067 5.675 ( -5.745 -2.768 4.793) 7.977 6.067 ( -4.936 4.681 -1.726) 7.018 6.614 ( -0.886 -3.325 2.350) 4.167 7.095 ( 2.819 -1.760 -5.216) 6.185 ======================= Grid point 182 (62/125) ======================= q-point: (-0.22 0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.791 ( -0.368 10.630 1.067) 10.690 0.919 ( -8.347 10.071 5.330) 14.125 1.285 ( -0.618 1.582 1.624) 2.350 1.315 ( -0.466 1.009 1.238) 1.663 1.664 ( -0.009 2.158 -3.880) 4.440 2.085 ( -4.284 0.797 -0.734) 4.419 2.450 ( -3.373 -4.518 2.110) 6.020 2.545 ( -0.447 -1.271 -7.562) 7.681 2.668 ( 2.312 -0.272 11.777) 12.004 2.770 ( -4.317 6.678 0.163) 7.953 3.532 ( 0.372 5.097 -10.989) 12.119 3.665 ( 7.885 -0.699 2.159) 8.205 3.822 ( -2.127 -1.688 -2.952) 4.011 3.933 ( -1.562 11.544 0.657) 11.668 4.128 ( -1.141 -4.429 -1.483) 4.808 4.395 ( 0.283 -0.047 -1.108) 1.144 4.529 ( 0.626 -0.519 3.837) 3.922 5.183 ( 7.692 -0.458 0.623) 7.731 5.411 ( 7.093 -1.448 0.122) 7.241 5.473 ( -3.308 -3.016 -1.322) 4.667 5.673 ( -3.860 -3.459 0.878) 5.257 5.893 ( -7.779 6.840 -2.167) 10.583 6.682 ( 0.458 -5.218 3.754) 6.444 7.144 ( 1.986 -0.236 -4.337) 4.776 ======================= Grid point 183 (63/125) ======================= q-point: (-0.11 0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.651 ( -0.000 6.603 7.951) 10.336 0.657 ( -0.000 12.056 7.634) 14.270 1.226 ( -0.000 5.308 10.153) 11.457 1.294 ( -0.000 1.128 -0.699) 1.327 1.625 ( -0.000 2.402 -2.607) 3.545 2.049 ( 0.000 -0.168 -2.499) 2.505 2.446 ( -0.000 2.889 -2.740) 3.982 2.568 ( 0.000 -1.839 -7.972) 8.182 2.697 ( 0.000 -1.530 3.436) 3.761 2.707 ( 0.000 -2.265 16.282) 16.438 3.433 ( -0.000 6.609 -11.531) 13.290 3.665 ( -0.000 8.929 1.699) 9.090 3.815 ( -0.000 3.904 -5.307) 6.588 3.834 ( 0.000 -5.266 4.908) 7.199 4.190 ( 0.000 -3.819 -0.160) 3.823 4.402 ( 0.000 -0.542 -5.551) 5.578 4.539 ( 0.000 -0.263 7.706) 7.710 5.227 ( -0.000 0.090 0.537) 0.545 5.518 ( 0.000 -3.088 -2.362) 3.888 5.529 ( 0.000 -4.925 2.606) 5.572 5.669 ( -0.000 10.742 -1.983) 10.924 5.700 ( 0.000 -2.905 0.177) 2.911 6.776 ( 0.000 -5.592 4.239) 7.018 7.147 ( -0.000 1.532 -2.810) 3.200 ======================= Grid point 186 (64/125) ======================= q-point: ( 0.22 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.889 ( 7.471 -0.000 7.158) 10.347 1.100 ( 5.283 -0.000 16.969) 17.773 1.335 ( 1.436 -0.000 -0.151) 1.444 1.338 ( 9.762 -0.000 3.666) 10.428 1.640 ( 2.160 -0.000 -0.352) 2.189 2.356 ( -10.862 0.000 17.622) 20.701 2.431 ( 5.005 -0.000 -3.352) 6.024 2.690 ( 2.894 -0.000 -5.737) 6.426 2.882 ( 15.096 -0.000 -3.291) 15.451 2.926 ( 0.623 -0.000 2.377) 2.457 3.321 ( 0.411 -0.000 -0.155) 0.439 3.390 ( 0.291 -0.000 -6.154) 6.161 3.560 ( -1.364 0.000 -1.155) 1.788 3.986 ( 1.707 -0.000 1.422) 2.222 4.312 ( -2.921 0.000 -9.199) 9.652 4.480 ( -1.384 0.000 11.117) 11.203 4.482 ( 6.273 -0.000 -4.387) 7.654 4.950 ( -4.819 0.000 3.917) 6.210 5.095 ( -5.575 0.000 0.373) 5.588 5.338 ( -1.577 0.000 -1.567) 2.224 5.983 ( 4.692 -0.000 1.254) 4.856 6.300 ( 7.969 -0.000 -2.304) 8.295 6.720 ( -5.941 0.000 1.469) 6.119 6.946 ( -4.766 0.000 -0.213) 4.771 ======================= Grid point 187 (65/125) ======================= q-point: ( 0.33 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( 7.287 1.921 6.254) 9.793 1.178 ( 3.976 -1.460 13.108) 13.776 1.351 ( 1.252 0.113 0.716) 1.446 1.452 ( 5.636 -0.967 0.879) 5.785 1.668 ( 1.951 -0.142 -0.793) 2.111 2.230 ( -9.971 -1.054 17.371) 20.057 2.458 ( 0.639 0.648 -1.651) 1.885 2.700 ( 0.663 1.230 -5.497) 5.672 2.886 ( -2.089 2.979 2.666) 4.510 3.055 ( 7.263 -2.519 -3.397) 8.405 3.340 ( 3.863 1.680 -0.648) 4.262 3.417 ( -2.004 -4.533 -6.179) 7.922 3.595 ( 5.060 -0.510 -1.390) 5.272 4.022 ( 5.305 -0.251 0.506) 5.335 4.261 ( -1.690 1.942 -8.478) 8.860 4.460 ( -0.156 0.339 9.360) 9.367 4.581 ( 4.761 -0.814 -3.773) 6.129 4.924 ( -1.198 -1.950 3.560) 4.232 5.045 ( -3.415 -1.677 0.308) 3.817 5.326 ( -1.125 -0.312 -2.186) 2.478 5.993 ( 0.828 3.346 2.120) 4.047 6.374 ( 4.445 1.053 -3.556) 5.789 6.624 ( -6.207 1.603 1.232) 6.528 6.906 ( -4.059 -2.211 -0.719) 4.678 ======================= Grid point 188 (66/125) ======================= q-point: ( 0.44 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.031 ( 6.469 -0.242 4.434) 7.847 1.226 ( 2.732 0.895 5.873) 6.539 1.358 ( 0.630 0.675 1.758) 1.986 1.492 ( 1.108 1.536 -0.188) 1.903 1.692 ( 1.398 -0.163 -2.204) 2.615 2.141 ( -8.366 -2.349 15.956) 18.168 2.439 ( -2.746 -0.130 0.776) 2.856 2.677 ( -1.073 1.358 -8.009) 8.194 2.800 ( -0.195 5.318 4.237) 6.802 3.121 ( -2.981 -2.355 -2.265) 4.423 3.345 ( 2.660 2.248 1.880) 3.958 3.502 ( 0.166 -7.629 -9.769) 12.396 3.679 ( 6.845 0.355 -2.731) 7.379 4.098 ( 4.088 1.325 -6.686) 7.948 4.235 ( 2.318 0.399 -1.536) 2.810 4.459 ( -0.428 -0.420 8.953) 8.973 4.622 ( 5.488 2.673 -2.961) 6.785 4.943 ( 0.931 -0.206 3.734) 3.853 5.099 ( 1.086 -6.039 -0.813) 6.189 5.322 ( -1.475 -1.671 -3.931) 4.519 5.901 ( -3.270 5.856 4.102) 7.862 6.351 ( -0.861 4.754 -4.973) 6.934 6.548 ( -4.215 -0.940 2.028) 4.771 6.921 ( -1.360 -3.917 -2.329) 4.756 ======================= Grid point 189 (67/125) ======================= q-point: (-0.44 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.110 ( 4.152 -0.343 4.536) 6.159 1.223 ( 2.545 3.147 -2.663) 4.845 1.342 ( -0.316 1.627 2.492) 2.993 1.434 ( -2.757 3.855 0.077) 4.740 1.708 ( 0.893 0.104 -3.718) 3.825 2.095 ( -6.085 -3.294 13.293) 14.986 2.394 ( -4.589 -0.118 2.991) 5.479 2.625 ( -1.179 3.065 -10.601) 11.098 2.734 ( 2.088 4.252 5.220) 7.049 3.075 ( -6.169 0.078 -2.137) 6.529 3.372 ( 2.732 -1.610 3.513) 4.732 3.632 ( 0.716 -7.092 -10.904) 13.027 3.736 ( 3.550 0.979 -4.737) 5.999 4.069 ( 0.417 3.660 -10.494) 11.122 4.278 ( 3.687 1.210 3.854) 5.469 4.457 ( -0.993 -0.393 7.122) 7.201 4.641 ( 5.954 5.016 -2.377) 8.140 4.991 ( 5.017 -1.821 4.937) 7.271 5.206 ( 3.654 -3.214 -3.165) 5.805 5.356 ( -2.671 -5.705 -4.608) 7.805 5.738 ( -6.588 6.072 5.203) 10.361 6.242 ( -2.204 5.429 -3.718) 6.939 6.529 ( -3.133 -2.074 2.046) 4.278 6.990 ( 0.980 -4.575 -4.158) 6.260 ======================= Grid point 190 (68/125) ======================= q-point: (-0.33 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.094 ( 0.592 6.191 2.304) 6.632 1.200 ( 1.402 5.952 0.508) 6.136 1.289 ( -2.169 1.126 -4.382) 5.017 1.353 ( -0.946 1.687 2.547) 3.198 1.709 ( 0.394 0.718 -4.758) 4.828 2.084 ( -3.348 -2.328 8.806) 9.704 2.341 ( -3.319 -0.510 3.610) 4.930 2.569 ( -0.120 2.628 -9.670) 10.022 2.705 ( 1.486 2.533 5.827) 6.525 2.976 ( -4.045 3.949 -2.066) 6.019 3.458 ( 1.952 -5.051 3.858) 6.648 3.721 ( 1.827 -0.081 -8.539) 8.732 3.750 ( -0.664 -2.267 -10.275) 10.543 4.033 ( 0.507 0.930 -6.211) 6.301 4.258 ( 0.515 5.105 4.273) 6.677 4.448 ( -0.161 0.756 5.038) 5.097 4.593 ( 2.651 6.840 -0.841) 7.384 5.123 ( 8.873 -3.211 2.089) 9.664 5.300 ( 0.978 -3.881 -5.206) 6.566 5.415 ( -1.111 -4.400 -1.416) 4.754 5.572 ( -7.616 2.101 4.862) 9.277 6.126 ( -1.615 6.325 -3.204) 7.272 6.542 ( -1.376 -3.404 2.830) 4.636 7.076 ( 1.297 -3.924 -5.152) 6.605 ======================= Grid point 191 (69/125) ======================= q-point: (-0.22 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.964 ( -0.000 9.898 -1.196) 9.970 1.043 ( -0.000 11.108 5.117) 12.229 1.289 ( 0.000 -0.550 -4.108) 4.144 1.330 ( -0.000 1.086 2.727) 2.936 1.694 ( -0.000 1.502 -4.800) 5.029 2.075 ( -0.000 0.649 2.725) 2.801 2.355 ( 0.000 -3.953 4.047) 5.657 2.539 ( -0.000 0.872 -8.643) 8.687 2.686 ( -0.000 1.018 8.716) 8.775 2.858 ( -0.000 7.081 -1.341) 7.207 3.556 ( 0.000 -3.815 -0.247) 3.823 3.699 ( -0.000 1.672 -7.633) 7.814 3.787 ( 0.000 -1.631 -7.952) 8.118 4.057 ( 0.000 -3.092 -2.047) 3.708 4.123 ( -0.000 11.426 2.485) 11.693 4.419 ( -0.000 2.419 3.470) 4.230 4.538 ( -0.000 1.530 0.678) 1.673 5.263 ( -0.000 0.502 -5.478) 5.501 5.332 ( 0.000 -7.015 2.751) 7.535 5.452 ( -0.000 0.726 2.904) 2.993 5.550 ( 0.000 -6.302 -0.270) 6.308 5.993 ( -0.000 8.697 -3.312) 9.306 6.602 ( 0.000 -4.838 3.601) 6.031 7.136 ( 0.000 -2.313 -5.265) 5.751 ======================= Grid point 196 (70/125) ======================= q-point: ( 0.33 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.060 ( 5.753 -0.000 3.302) 6.634 1.212 ( 3.863 -0.000 17.671) 18.088 1.365 ( 0.905 -0.000 0.863) 1.250 1.514 ( 4.517 -0.000 -0.583) 4.555 1.693 ( 1.809 -0.000 0.282) 1.831 2.099 ( -8.930 0.000 18.026) 20.116 2.433 ( -4.958 0.000 2.234) 5.438 2.691 ( -1.843 0.000 -5.114) 5.436 2.917 ( 1.607 -0.000 -1.247) 2.034 3.059 ( -2.545 0.000 -1.654) 3.035 3.339 ( -0.957 0.000 -8.213) 8.269 3.431 ( 3.528 -0.000 1.652) 3.896 3.690 ( 8.600 -0.000 -1.207) 8.684 4.100 ( 7.460 -0.000 -2.213) 7.781 4.257 ( -0.670 0.000 -7.451) 7.481 4.453 ( -0.666 0.000 11.086) 11.106 4.664 ( 8.020 -0.000 -5.108) 9.509 4.889 ( -0.347 0.000 3.511) 3.528 5.003 ( -1.383 0.000 0.263) 1.408 5.318 ( -0.254 0.000 -1.658) 1.678 6.014 ( -2.238 0.000 0.619) 2.322 6.419 ( 1.228 -0.000 -4.349) 4.519 6.555 ( -6.357 0.000 1.640) 6.566 6.837 ( -3.358 0.000 0.331) 3.374 ======================= Grid point 197 (71/125) ======================= q-point: ( 0.44 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.113 ( 4.729 0.915 3.618) 6.024 1.263 ( 2.681 -0.407 12.562) 12.851 1.373 ( 0.446 0.250 1.587) 1.667 1.542 ( 1.804 2.150 -0.720) 2.897 1.711 ( 1.281 0.204 -0.286) 1.329 2.010 ( -6.844 -1.469 17.761) 19.091 2.365 ( -6.159 -1.346 4.707) 7.868 2.674 ( -0.599 0.362 -7.308) 7.342 2.898 ( 1.796 4.762 -0.298) 5.098 3.016 ( -6.125 -2.124 -0.587) 6.510 3.386 ( 0.862 -4.520 -8.173) 9.379 3.433 ( 0.854 1.470 1.170) 2.063 3.779 ( 6.127 1.103 -2.362) 6.659 4.163 ( 1.706 1.459 -11.472) 11.689 4.286 ( 5.912 -0.290 1.647) 6.144 4.449 ( -0.225 -0.032 10.869) 10.871 4.735 ( 6.092 2.110 -3.318) 7.250 4.927 ( 0.612 -2.824 2.211) 3.639 5.036 ( 3.025 -4.110 -0.237) 5.108 5.310 ( -0.323 0.706 -2.380) 2.504 5.936 ( -4.557 4.213 1.635) 6.418 6.378 ( -4.334 2.559 -7.331) 8.893 6.495 ( -2.344 0.139 4.050) 4.681 6.837 ( -1.361 -3.877 -0.192) 4.114 ======================= Grid point 198 (72/125) ======================= q-point: ( 0.56 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.157 ( 2.920 0.044 4.365) 5.252 1.284 ( 1.573 1.076 3.977) 4.410 1.365 ( -0.031 1.060 2.365) 2.592 1.484 ( -0.947 5.396 0.596) 5.511 1.720 ( 0.686 0.184 -2.026) 2.146 1.978 ( -3.771 -2.993 16.148) 16.850 2.331 ( -3.355 -1.654 4.887) 6.155 2.654 ( -0.209 1.701 -10.362) 10.503 2.831 ( 1.091 5.325 2.670) 6.056 2.986 ( -4.165 -2.331 -0.625) 4.814 3.395 ( 0.885 1.398 3.349) 3.736 3.519 ( 0.435 -7.775 -10.348) 12.950 3.804 ( 2.411 2.361 -3.769) 5.059 4.126 ( -0.233 3.213 -12.889) 13.286 4.352 ( 3.763 1.050 4.006) 5.595 4.444 ( -0.324 0.254 9.726) 9.734 4.767 ( 4.100 2.595 -2.955) 5.681 4.991 ( 1.996 -4.094 2.735) 5.312 5.176 ( 3.659 -6.483 -0.933) 7.502 5.289 ( -1.082 0.667 -4.234) 4.421 5.777 ( -4.736 7.618 3.782) 9.735 6.279 ( -2.830 3.256 -6.023) 7.409 6.474 ( -1.527 -0.559 3.363) 3.736 6.912 ( 0.164 -5.769 -2.122) 6.149 ======================= Grid point 199 (73/125) ======================= q-point: (-0.33 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.165 ( -0.000 1.843 6.048) 6.322 1.275 ( -0.000 0.961 -6.233) 6.307 1.329 ( -0.000 4.819 3.339) 5.863 1.381 ( -0.000 4.146 2.228) 4.706 1.721 ( -0.000 0.333 -3.756) 3.771 2.010 ( 0.000 -3.740 13.335) 13.849 2.323 ( -0.000 0.054 3.843) 3.843 2.614 ( -0.000 2.914 -11.359) 11.726 2.765 ( -0.000 3.854 4.815) 6.167 2.981 ( 0.000 -0.034 -1.281) 1.281 3.407 ( 0.000 -2.291 4.004) 4.613 3.643 ( 0.000 -6.938 -10.733) 12.780 3.778 ( -0.000 2.361 -5.843) 6.302 4.070 ( -0.000 3.201 -10.591) 11.064 4.337 ( -0.000 3.595 5.146) 6.278 4.442 ( 0.000 -0.508 7.027) 7.046 4.726 ( -0.000 6.072 -2.225) 6.466 5.104 ( 0.000 -6.820 2.580) 7.291 5.262 ( -0.000 0.638 -6.676) 6.707 5.320 ( 0.000 -7.614 -0.563) 7.635 5.609 ( -0.000 8.116 5.385) 9.741 6.203 ( -0.000 4.481 -4.592) 6.415 6.485 ( 0.000 -2.239 3.154) 3.868 7.007 ( 0.000 -5.469 -4.020) 6.788 ======================= Grid point 206 (74/125) ======================= q-point: ( 0.44 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.165 ( 2.237 -0.000 1.381) 2.629 1.287 ( 1.762 -0.000 16.348) 16.443 1.379 ( 0.210 -0.000 1.311) 1.327 1.585 ( 1.341 -0.000 -1.495) 2.009 1.726 ( 0.748 -0.000 0.630) 0.978 1.930 ( -3.866 0.000 19.033) 19.422 2.278 ( -4.427 0.000 6.414) 7.794 2.675 ( 0.074 -0.000 -6.987) 6.987 2.929 ( -4.149 0.000 0.251) 4.157 2.965 ( 1.275 -0.000 -1.905) 2.293 3.342 ( 0.266 -0.000 -9.449) 9.453 3.454 ( -0.345 0.000 3.257) 3.275 3.849 ( 3.158 -0.000 -2.543) 4.054 4.182 ( -0.165 0.000 -13.877) 13.878 4.358 ( 4.491 -0.000 4.670) 6.479 4.455 ( 1.108 -0.000 10.514) 10.572 4.812 ( 2.303 -0.000 -3.438) 4.138 4.907 ( 1.116 -0.000 2.423) 2.668 5.049 ( 3.850 -0.000 -0.742) 3.921 5.316 ( -0.022 0.000 -1.720) 1.720 5.917 ( -3.582 0.000 0.365) 3.601 6.333 ( -4.708 0.000 -7.789) 9.101 6.489 ( -0.161 0.000 4.210) 4.213 6.786 ( -0.837 0.000 0.966) 1.279 ======================= Grid point 207 (75/125) ======================= q-point: (-0.44 -0.56 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.177 ( -0.000 0.151 2.341) 2.346 1.300 ( 0.000 -0.044 12.340) 12.340 1.376 ( -0.000 0.490 1.648) 1.720 1.561 ( -0.000 3.943 -0.701) 4.005 1.729 ( -0.000 0.240 -0.251) 0.347 1.916 ( 0.000 -1.516 18.441) 18.503 2.271 ( 0.000 -2.357 6.290) 6.717 2.672 ( -0.000 0.581 -8.258) 8.278 2.919 ( 0.000 -2.051 0.230) 2.064 2.925 ( -0.000 5.061 -0.464) 5.083 3.402 ( 0.000 -6.442 -9.876) 11.791 3.432 ( -0.000 2.120 3.506) 4.097 3.855 ( -0.000 1.687 -3.042) 3.479 4.165 ( -0.000 1.826 -13.975) 14.093 4.384 ( -0.000 0.101 5.634) 5.635 4.458 ( -0.000 0.953 9.562) 9.610 4.819 ( -0.000 0.737 -3.134) 3.220 4.938 ( 0.000 -2.837 2.253) 3.623 5.113 ( 0.000 -4.233 -0.883) 4.324 5.305 ( -0.000 1.246 -2.458) 2.756 5.852 ( -0.000 4.937 1.529) 5.168 6.290 ( -0.000 1.238 -7.241) 7.346 6.474 ( -0.000 1.272 3.850) 4.055 6.824 ( 0.000 -4.786 0.018) 4.786 ======================= Grid point 249 (76/125) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.614 ( 0.000 0.000 10.717) 10.717 0.907 ( 0.000 0.000 14.161) 14.161 1.175 ( 0.000 0.000 -7.010) 7.010 1.497 ( 0.000 0.000 18.180) 18.180 1.523 ( 0.000 0.000 -1.888) 1.888 2.041 ( 0.000 0.000 0.456) 0.456 2.272 ( 0.000 0.000 -3.995) 3.995 2.442 ( 0.000 0.000 -10.537) 10.537 2.820 ( 0.000 0.000 2.144) 2.144 3.117 ( 0.000 0.000 -8.767) 8.767 3.125 ( 0.000 0.000 19.708) 19.708 3.521 ( 0.000 0.000 -0.449) 0.449 3.667 ( 0.000 0.000 -2.132) 2.132 4.024 ( 0.000 0.000 5.207) 5.207 4.194 ( 0.000 0.000 -13.213) 13.213 4.239 ( 0.000 0.000 -1.689) 1.689 4.795 ( 0.000 0.000 13.186) 13.186 5.324 ( 0.000 0.000 -4.247) 4.247 5.367 ( 0.000 0.000 2.496) 2.496 5.517 ( 0.000 0.000 -3.340) 3.340 5.664 ( 0.000 0.000 2.511) 2.511 5.746 ( 0.000 0.000 -0.085) 0.085 6.969 ( 0.000 0.000 3.736) 3.736 7.091 ( 0.000 0.000 -0.315) 0.315 ======================= Grid point 250 (77/125) ======================= q-point: ( 0.11 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.754 ( 11.609 -4.928 8.245) 15.068 0.899 ( 2.344 1.727 13.688) 13.994 1.211 ( 2.434 -2.046 -5.626) 6.462 1.484 ( 0.991 2.676 11.532) 11.880 1.539 ( 0.270 -1.658 1.482) 2.240 2.072 ( 5.044 0.081 0.899) 5.124 2.343 ( 5.681 -3.993 -4.549) 8.301 2.423 ( 0.792 2.865 -11.182) 11.570 2.812 ( 1.912 2.200 2.990) 4.176 3.036 ( -6.189 1.248 11.867) 13.442 3.184 ( 3.870 -0.794 -3.402) 5.214 3.555 ( -3.826 -5.965 1.208) 7.189 3.674 ( -1.461 -2.595 -1.955) 3.562 4.005 ( 0.514 2.384 4.838) 5.418 4.184 ( -2.529 0.958 -8.848) 9.252 4.255 ( 3.120 -0.850 -4.864) 5.840 4.763 ( -1.053 2.871 11.859) 12.247 5.229 ( -3.574 4.225 -1.065) 5.635 5.405 ( -6.360 -5.347 -1.661) 8.474 5.431 ( -10.104 0.034 -1.619) 10.233 5.720 ( 8.981 0.740 2.320) 9.305 5.829 ( 11.426 1.284 -1.144) 11.554 6.924 ( -2.113 3.396 4.180) 5.785 7.084 ( -1.922 -0.363 -1.188) 2.288 ======================= Grid point 251 (78/125) ======================= q-point: ( 0.22 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.869 ( 3.267 1.055 10.849) 11.379 1.036 ( 11.274 -5.301 5.591) 13.656 1.282 ( 2.457 -2.467 -2.742) 4.432 1.432 ( 1.289 5.528 5.554) 7.941 1.570 ( 0.314 -1.499 0.266) 1.555 2.164 ( 7.708 -1.185 1.766) 7.996 2.377 ( 1.699 4.515 -12.412) 13.316 2.515 ( 10.075 -3.734 -4.965) 11.836 2.811 ( 2.182 1.017 4.927) 5.484 2.939 ( -3.984 1.776 13.141) 13.846 3.253 ( 2.332 -3.017 -8.160) 9.007 3.552 ( -7.248 -2.585 -1.370) 7.816 3.730 ( -3.600 -5.773 0.737) 6.843 3.982 ( 0.848 0.730 4.064) 4.216 4.118 ( -1.503 2.493 -5.736) 6.432 4.321 ( 3.018 -1.413 -4.745) 5.798 4.690 ( -1.102 4.108 8.779) 9.755 5.123 ( -4.619 2.362 -1.527) 5.408 5.312 ( -8.508 -0.464 -0.311) 8.526 5.384 ( -5.963 -2.664 -2.807) 7.109 5.823 ( 8.440 1.244 2.645) 8.932 5.962 ( 11.845 0.756 -2.183) 12.068 6.823 ( -3.359 4.416 4.529) 7.162 7.047 ( -3.598 0.634 -2.884) 4.655 ======================= Grid point 252 (79/125) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.908 ( 3.047 -1.271 5.393) 6.324 1.202 ( 3.972 -0.507 4.861) 6.298 1.339 ( 1.603 -0.821 -0.881) 2.005 1.367 ( 3.088 3.244 0.375) 4.494 1.590 ( 0.165 -0.523 -1.861) 1.941 2.269 ( 3.053 -0.683 -6.521) 7.233 2.353 ( 6.127 2.334 -3.975) 7.668 2.667 ( 10.162 1.703 -0.945) 10.347 2.792 ( -5.483 -0.636 11.118) 12.413 2.952 ( 6.076 -2.215 3.836) 7.519 3.339 ( 2.016 -4.116 -9.570) 10.611 3.489 ( -6.769 -1.358 -1.483) 7.061 3.700 ( -5.431 0.873 -1.381) 5.671 3.943 ( -4.503 2.252 -4.855) 6.994 4.162 ( 3.712 -5.416 2.085) 6.889 4.357 ( 1.414 0.581 -2.564) 2.985 4.619 ( -0.308 3.134 6.563) 7.280 5.046 ( -2.606 1.047 -1.026) 2.990 5.219 ( -6.130 1.094 -0.309) 6.234 5.369 ( -3.639 -3.365 -4.708) 6.836 5.886 ( 6.219 2.239 4.583) 8.044 6.086 ( 8.128 0.244 -2.584) 8.532 6.717 ( -2.910 3.251 3.854) 5.822 6.979 ( -4.077 1.428 -4.619) 6.325 ======================= Grid point 253 (80/125) ======================= q-point: ( 0.44 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.981 ( 2.065 -3.012 -0.985) 3.783 1.149 ( -1.108 4.792 2.648) 5.586 1.366 ( 0.804 -0.420 1.073) 1.405 1.405 ( 2.115 -0.679 -0.542) 2.286 1.594 ( 0.015 -0.026 -2.965) 2.965 2.268 ( 0.145 0.785 -17.103) 17.122 2.431 ( 4.147 -0.591 7.735) 8.796 2.705 ( 0.340 1.520 4.863) 5.106 2.763 ( 1.254 0.028 10.046) 10.124 3.065 ( 3.288 -2.003 -0.701) 3.914 3.409 ( 1.322 -0.599 -6.562) 6.720 3.452 ( -3.145 -2.617 -4.009) 5.729 3.625 ( -2.136 1.253 -4.266) 4.933 3.851 ( -2.756 1.975 -7.271) 8.023 4.277 ( 0.704 -3.800 0.925) 3.974 4.347 ( 0.614 1.634 -1.083) 2.055 4.591 ( 0.372 0.702 6.346) 6.396 5.039 ( 1.045 -1.493 1.918) 2.646 5.120 ( -4.091 2.706 -2.025) 5.307 5.385 ( -1.183 -1.834 -6.398) 6.760 5.916 ( 2.569 1.025 6.425) 6.995 6.147 ( 2.540 0.419 -1.640) 3.052 6.661 ( -0.777 0.836 2.351) 2.614 6.916 ( -2.075 0.889 -5.913) 6.329 ======================= Grid point 259 (81/125) ======================= q-point: ( 0.11 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.913 ( 16.455 -0.000 4.746) 17.126 0.948 ( 3.072 -0.000 12.525) 12.897 1.238 ( 3.889 -0.000 -4.210) 5.731 1.521 ( 1.397 -0.000 20.442) 20.490 1.536 ( 1.490 -0.000 -5.184) 5.394 2.165 ( 8.601 -0.000 -1.010) 8.660 2.411 ( 10.432 -0.000 -4.814) 11.489 2.466 ( 2.199 -0.000 -10.037) 10.275 2.872 ( 4.136 -0.000 2.236) 4.702 2.951 ( -7.158 0.000 12.282) 14.216 3.233 ( 3.252 -0.000 -0.148) 3.255 3.442 ( -5.753 0.000 0.218) 5.757 3.621 ( -3.271 0.000 -1.426) 3.568 4.020 ( -0.638 0.000 2.663) 2.739 4.173 ( -1.418 0.000 -11.371) 11.459 4.285 ( 3.181 -0.000 -3.215) 4.522 4.765 ( -2.148 0.000 12.816) 12.995 5.193 ( -8.707 0.000 2.884) 9.173 5.279 ( -6.247 0.000 -0.251) 6.252 5.325 ( -5.100 0.000 -5.861) 7.769 5.840 ( 8.922 -0.000 2.466) 9.257 5.989 ( 11.740 -0.000 -2.260) 11.956 6.913 ( -4.189 0.000 3.703) 5.591 7.045 ( -3.394 0.000 -0.589) 3.445 ======================= Grid point 260 (82/125) ======================= q-point: ( 0.22 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.963 ( 4.558 3.056 10.754) 12.073 1.126 ( 11.983 -2.318 3.293) 12.642 1.293 ( 3.268 -0.848 -1.834) 3.842 1.530 ( 2.294 2.970 14.173) 14.661 1.555 ( 1.158 -0.865 -3.176) 3.489 2.265 ( 7.546 0.813 -2.443) 7.973 2.479 ( 4.328 3.202 -8.796) 10.313 2.586 ( 9.598 -3.851 -5.425) 11.678 2.848 ( -1.697 2.684 12.493) 12.891 2.942 ( 3.848 -0.245 6.119) 7.233 3.259 ( 1.864 0.068 -4.465) 4.839 3.401 ( -6.583 -3.626 0.586) 7.538 3.606 ( -3.723 -3.530 -0.633) 5.170 3.991 ( -1.885 1.512 -0.754) 2.531 4.141 ( -0.536 1.554 -6.591) 6.793 4.347 ( 4.064 -1.510 -4.844) 6.501 4.720 ( -2.035 1.936 10.984) 11.337 5.084 ( -5.866 1.002 2.351) 6.398 5.189 ( -7.748 -1.144 -0.261) 7.836 5.299 ( -2.684 -0.946 -5.064) 5.808 5.938 ( 7.014 0.699 2.694) 7.546 6.118 ( 9.828 1.017 -3.215) 10.390 6.827 ( -5.248 2.727 3.887) 7.077 6.998 ( -4.477 -0.161 -1.503) 4.725 ======================= Grid point 261 (83/125) ======================= q-point: ( 0.33 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.976 ( 4.934 2.528 7.826) 9.591 1.266 ( 6.275 0.138 4.264) 7.588 1.342 ( 2.100 -0.923 0.089) 2.295 1.484 ( 2.348 5.651 4.225) 7.436 1.584 ( 0.816 -0.840 -1.453) 1.866 2.314 ( 2.785 1.493 -7.577) 8.209 2.487 ( 5.980 3.777 -2.870) 7.633 2.659 ( -6.067 -2.222 6.235) 8.979 2.868 ( 9.510 2.819 3.338) 10.465 3.002 ( 4.907 -1.105 5.511) 7.461 3.303 ( 1.223 -3.317 -5.553) 6.583 3.381 ( -3.429 -2.156 -1.980) 4.509 3.603 ( -5.107 -2.499 -0.943) 5.763 3.931 ( -2.946 2.225 -7.616) 8.464 4.154 ( 3.223 -1.776 0.872) 3.782 4.410 ( 4.175 0.579 -4.117) 5.892 4.660 ( -1.116 2.748 8.255) 8.772 5.023 ( -2.492 0.044 1.427) 2.872 5.141 ( -4.694 -2.462 -0.100) 5.302 5.278 ( -2.903 -1.401 -5.355) 6.250 5.985 ( 3.599 2.124 4.058) 5.825 6.199 ( 6.141 1.830 -3.799) 7.450 6.715 ( -4.700 2.586 3.708) 6.521 6.940 ( -4.198 0.292 -3.206) 5.290 ======================= Grid point 262 (84/125) ======================= q-point: ( 0.44 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.010 ( 4.577 0.915 2.415) 5.255 1.253 ( 1.444 7.038 5.108) 8.815 1.370 ( 0.966 -0.139 1.239) 1.577 1.446 ( 1.733 2.420 -0.652) 3.047 1.599 ( 0.575 0.082 -2.719) 2.781 2.300 ( 0.749 2.363 -14.036) 14.253 2.485 ( -0.053 2.430 7.048) 7.455 2.613 ( -4.935 -2.105 6.228) 8.220 2.870 ( 1.173 4.365 6.922) 8.267 3.094 ( 3.889 -0.630 0.249) 3.948 3.371 ( -0.707 -2.308 0.743) 2.526 3.403 ( 1.747 -4.106 -10.265) 11.193 3.589 ( -0.961 -1.220 -2.589) 3.019 3.858 ( -1.596 2.225 -10.534) 10.884 4.242 ( 3.142 -2.472 2.551) 4.742 4.435 ( 4.743 3.105 -3.096) 6.460 4.615 ( -0.179 1.866 7.388) 7.623 5.026 ( 1.088 -1.939 2.871) 3.632 5.112 ( -2.285 1.224 -2.644) 3.703 5.301 ( -1.746 -5.218 -5.596) 7.848 5.959 ( -1.052 3.093 5.867) 6.715 6.204 ( 0.995 3.132 -3.101) 4.518 6.647 ( -2.479 0.129 2.831) 3.765 6.898 ( -1.506 -0.251 -4.980) 5.209 ======================= Grid point 263 (85/125) ======================= q-point: (-0.44 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.040 ( 2.281 2.981 -2.987) 4.797 1.155 ( 1.597 3.991 3.601) 5.608 1.366 ( -0.906 1.393 1.704) 2.380 1.412 ( -1.207 2.380 0.127) 2.672 1.600 ( 0.437 0.408 -3.251) 3.306 2.274 ( 0.253 1.410 -16.912) 16.973 2.406 ( -5.126 2.879 9.638) 11.290 2.577 ( -7.258 -2.093 4.360) 8.722 2.831 ( 2.586 1.938 10.322) 10.816 3.067 ( -4.048 3.311 -1.391) 5.412 3.409 ( 2.520 -0.867 -2.917) 3.951 3.499 ( 2.500 -2.477 -9.290) 9.934 3.598 ( -0.274 -1.773 -3.763) 4.169 3.859 ( 2.725 -1.714 -7.377) 8.049 4.290 ( 1.482 0.324 2.252) 2.715 4.431 ( 4.867 5.205 -2.209) 7.461 4.587 ( -0.630 1.032 6.531) 6.642 5.053 ( -0.378 1.597 0.032) 1.641 5.125 ( 4.747 -3.912 -1.085) 6.246 5.372 ( 0.046 -4.232 -5.196) 6.702 5.868 ( -5.851 2.150 6.313) 8.872 6.138 ( -2.946 3.357 -2.668) 5.203 6.639 ( -0.791 -1.698 3.213) 3.719 6.921 ( 2.069 -1.908 -5.817) 6.462 ======================= Grid point 264 (86/125) ======================= q-point: (-0.33 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.954 ( -0.103 6.479 0.891) 6.541 1.186 ( 0.757 -0.150 3.102) 3.197 1.282 ( -4.539 1.542 -0.290) 4.802 1.366 ( -0.770 2.172 0.430) 2.344 1.597 ( 0.214 0.477 -2.857) 2.905 2.262 ( -2.313 2.639 -7.082) 7.904 2.276 ( -4.260 1.036 -2.321) 4.960 2.515 ( -7.423 -2.409 2.732) 8.269 2.866 ( 3.816 0.326 10.700) 11.364 2.931 ( -5.259 4.216 1.433) 6.891 3.392 ( -0.488 4.560 -11.238) 12.137 3.557 ( 3.831 -1.567 -6.114) 7.384 3.685 ( 2.010 -6.127 0.196) 6.451 3.952 ( 3.696 -3.899 -4.389) 6.938 4.236 ( -1.605 7.491 3.677) 8.498 4.397 ( 2.950 4.688 -1.288) 5.686 4.581 ( -0.128 -1.460 5.369) 5.565 5.059 ( 2.385 -1.086 -4.735) 5.412 5.266 ( 7.064 -3.712 0.938) 8.034 5.428 ( 2.072 -1.253 -2.890) 3.771 5.764 ( -8.408 -0.920 4.695) 9.674 6.019 ( -6.589 4.175 -3.300) 8.470 6.685 ( 1.022 -3.764 4.797) 6.183 6.994 ( 3.100 -2.520 -5.405) 6.721 ======================= Grid point 265 (87/125) ======================= q-point: (-0.22 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.871 ( 0.126 3.438 7.182) 7.964 1.033 ( -6.709 9.044 6.279) 12.893 1.307 ( -0.724 2.640 -2.200) 3.512 1.333 ( -0.198 -5.149 1.322) 5.319 1.588 ( 0.014 0.933 -1.448) 1.723 2.127 ( -4.336 3.879 4.903) 7.608 2.300 ( -0.326 -3.298 -14.966) 15.329 2.457 ( -4.696 0.616 -1.727) 5.041 2.793 ( -2.558 3.060 2.896) 4.930 2.949 ( 2.768 -2.635 14.303) 14.804 3.299 ( -1.055 5.201 -12.413) 13.500 3.630 ( 3.296 -1.229 -7.539) 8.319 3.809 ( 2.977 -4.885 3.785) 6.859 4.012 ( -0.821 8.991 5.183) 10.410 4.087 ( -0.395 -2.274 -2.102) 3.121 4.346 ( 0.064 4.364 -3.623) 5.672 4.631 ( 0.426 -4.059 6.636) 7.790 5.129 ( 2.717 -2.645 -6.720) 7.716 5.410 ( 8.232 -1.671 1.380) 8.512 5.482 ( 4.655 -1.050 1.037) 4.883 5.691 ( -7.783 -2.729 1.215) 8.336 5.842 ( -9.197 5.105 -3.045) 10.951 6.775 ( 1.325 -5.142 5.499) 7.644 7.063 ( 1.990 -1.833 -4.280) 5.063 ======================= Grid point 266 (88/125) ======================= q-point: (-0.11 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.812 ( -0.000 10.256 8.450) 13.289 0.857 ( 0.000 -0.724 12.591) 12.611 1.243 ( -0.000 3.586 -4.689) 5.903 1.418 ( 0.000 -4.770 5.782) 7.496 1.567 ( -0.000 1.727 0.779) 1.895 2.052 ( -0.000 1.774 2.992) 3.478 2.360 ( 0.000 -4.164 -13.009) 13.659 2.380 ( -0.000 4.469 -4.371) 6.251 2.767 ( 0.000 -1.336 4.201) 4.409 3.025 ( 0.000 -4.105 15.834) 16.357 3.209 ( -0.000 4.742 -11.509) 12.448 3.658 ( -0.000 1.310 -6.099) 6.238 3.784 ( -0.000 11.547 5.316) 12.712 3.933 ( 0.000 -5.447 5.273) 7.582 4.168 ( 0.000 -4.259 -2.134) 4.764 4.271 ( -0.000 4.184 -7.821) 8.870 4.707 ( 0.000 -4.618 9.348) 10.427 5.192 ( 0.000 -3.017 -4.699) 5.584 5.489 ( -0.000 0.134 0.166) 0.213 5.583 ( 0.000 -4.674 2.933) 5.518 5.626 ( -0.000 8.796 -2.477) 9.138 5.697 ( 0.000 -3.275 -0.587) 3.327 6.868 ( 0.000 -5.019 5.078) 7.140 7.096 ( 0.000 -0.587 -2.739) 2.801 ======================= Grid point 269 (89/125) ======================= q-point: ( 0.22 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( 4.333 -0.000 9.166) 10.139 1.250 ( 9.766 -0.000 1.747) 9.921 1.328 ( 2.959 -0.000 -0.494) 3.000 1.552 ( 1.357 -0.000 9.083) 9.184 1.600 ( 2.842 -0.000 2.941) 4.090 2.351 ( 4.325 -0.000 -5.828) 7.257 2.573 ( 5.398 -0.000 -5.569) 7.756 2.598 ( -2.833 0.000 3.762) 4.709 2.904 ( 8.055 -0.000 9.241) 12.259 2.986 ( 1.218 -0.000 3.819) 4.008 3.281 ( -0.304 0.000 -5.092) 5.101 3.319 ( 0.389 -0.000 -0.077) 0.396 3.544 ( -0.853 0.000 -0.212) 0.879 3.979 ( -2.399 0.000 -5.369) 5.880 4.146 ( -0.033 0.000 -4.377) 4.377 4.385 ( 4.859 -0.000 -5.636) 7.441 4.708 ( -1.938 0.000 11.963) 12.119 5.020 ( -4.700 0.000 3.418) 5.811 5.094 ( -5.826 0.000 -0.718) 5.870 5.272 ( -1.207 0.000 -5.048) 5.190 6.017 ( 4.303 -0.000 2.315) 4.886 6.232 ( 6.669 -0.000 -4.396) 7.988 6.776 ( -6.138 0.000 3.922) 7.284 6.937 ( -4.706 0.000 -0.895) 4.790 ======================= Grid point 270 (90/125) ======================= q-point: ( 0.33 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.081 ( 4.592 2.243 7.424) 9.014 1.353 ( 5.909 0.507 2.859) 6.583 1.363 ( 2.780 -0.212 0.444) 2.823 1.571 ( 1.131 0.745 11.850) 11.927 1.605 ( 2.219 2.587 -4.211) 5.417 2.375 ( 2.122 1.766 -7.648) 8.131 2.528 ( -7.276 -0.231 10.997) 13.188 2.611 ( 2.099 1.443 -2.383) 3.488 2.956 ( -2.931 0.579 3.814) 4.844 3.032 ( 6.416 -2.164 3.494) 7.619 3.269 ( -2.294 -2.163 -5.848) 6.643 3.370 ( 5.085 0.883 0.063) 5.161 3.568 ( 3.793 0.200 -1.277) 4.007 3.933 ( -2.308 1.748 -10.990) 11.365 4.172 ( 3.719 -1.302 0.992) 4.064 4.468 ( 6.024 -0.966 -5.820) 8.432 4.677 ( -1.090 1.335 10.724) 10.861 4.985 ( -1.925 -1.173 2.605) 3.445 5.047 ( -3.397 -1.982 -0.202) 3.938 5.253 ( -1.087 0.792 -5.132) 5.305 6.040 ( 0.579 1.292 2.772) 3.112 6.282 ( 2.477 1.280 -5.466) 6.136 6.684 ( -5.299 1.660 4.458) 7.121 6.886 ( -3.778 -0.559 -1.562) 4.126 ======================= Grid point 271 (91/125) ======================= q-point: ( 0.44 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.100 ( 4.515 2.403 4.327) 6.700 1.376 ( 2.475 2.458 5.245) 6.299 1.393 ( 2.473 2.204 2.100) 3.922 1.521 ( 0.311 5.133 4.215) 6.649 1.611 ( 1.226 0.239 -3.982) 4.174 2.357 ( 1.239 2.895 -10.315) 10.785 2.436 ( -7.512 -0.369 13.048) 15.061 2.585 ( -2.463 1.600 0.076) 2.937 2.901 ( -1.988 1.524 5.873) 6.385 3.103 ( -1.316 -1.206 1.642) 2.425 3.315 ( -0.787 -6.214 -8.868) 10.857 3.397 ( 4.486 1.917 2.434) 5.452 3.619 ( 5.002 1.467 -3.609) 6.340 3.875 ( -1.322 1.986 -13.984) 14.186 4.270 ( 6.187 -1.640 3.358) 7.228 4.544 ( 6.317 1.595 -4.781) 8.081 4.642 ( -0.178 1.900 9.681) 9.868 5.003 ( 0.825 -2.404 2.146) 3.327 5.084 ( 0.192 -3.720 -0.948) 3.844 5.226 ( -1.377 -0.343 -5.536) 5.715 5.984 ( -3.557 3.460 4.351) 6.600 6.250 ( -1.993 2.836 -5.344) 6.369 6.613 ( -3.010 0.371 4.450) 5.385 6.868 ( -1.176 -1.441 -3.223) 3.721 ======================= Grid point 272 (92/125) ======================= q-point: (-0.44 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.117 ( 3.648 1.923 -0.630) 4.172 1.294 ( 1.648 9.392 5.924) 11.225 1.388 ( 0.391 1.402 2.295) 2.717 1.445 ( -1.344 3.829 0.733) 4.124 1.616 ( 0.699 0.638 -3.564) 3.688 2.318 ( 0.633 3.242 -12.863) 13.280 2.358 ( -5.632 -0.211 11.206) 12.543 2.499 ( -5.713 2.079 2.522) 6.582 2.876 ( 1.318 0.935 8.317) 8.472 3.050 ( -5.032 1.558 0.362) 5.280 3.425 ( 1.415 -5.706 -10.296) 11.856 3.448 ( 3.348 -2.088 3.117) 5.028 3.614 ( 0.529 3.397 -7.868) 8.587 3.862 ( 1.020 -0.831 -10.274) 10.358 4.346 ( 4.682 1.097 3.356) 5.864 4.574 ( 4.900 3.843 -2.876) 6.860 4.609 ( 0.302 2.352 7.208) 7.588 5.079 ( 1.797 -0.502 2.520) 3.136 5.116 ( 3.087 -2.460 -4.999) 6.370 5.277 ( -0.075 -6.552 -3.109) 7.253 5.845 ( -6.759 5.052 5.804) 10.241 6.160 ( -3.443 3.731 -4.786) 6.977 6.595 ( -1.422 -1.641 4.751) 5.224 6.904 ( 1.216 -2.812 -4.832) 5.721 ======================= Grid point 273 (93/125) ======================= q-point: (-0.33 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.086 ( 1.214 7.708 -2.587) 8.221 1.206 ( 1.702 1.497 1.974) 3.006 1.308 ( -2.559 6.671 3.366) 7.899 1.391 ( -0.328 1.754 1.177) 2.138 1.611 ( 0.285 0.760 -3.466) 3.560 2.272 ( -1.982 2.801 2.451) 4.217 2.286 ( -1.264 2.840 -8.986) 9.509 2.416 ( -3.828 -0.568 3.704) 5.357 2.896 ( 1.703 -0.609 11.030) 11.177 2.949 ( -3.201 4.182 -0.030) 5.266 3.469 ( 1.024 4.018 -8.733) 9.668 3.534 ( 0.625 -4.659 -10.563) 11.562 3.602 ( 0.399 -4.455 0.721) 4.531 3.915 ( 1.060 -3.783 -6.078) 7.237 4.344 ( 1.736 5.091 4.298) 6.885 4.534 ( 1.964 6.017 0.968) 6.403 4.579 ( 0.480 1.932 3.001) 3.601 5.078 ( 1.704 0.390 -7.852) 8.044 5.255 ( 3.392 -6.660 1.892) 7.710 5.395 ( 2.671 -5.951 -1.158) 6.625 5.677 ( -7.551 4.032 6.134) 10.531 6.044 ( -2.976 5.666 -5.240) 8.272 6.629 ( -0.135 -3.647 5.820) 6.869 6.975 ( 1.451 -3.445 -5.465) 6.621 ======================= Grid point 274 (94/125) ======================= q-point: (-0.22 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.961 ( -0.000 7.301 1.469) 7.447 1.149 ( -0.000 9.677 5.668) 11.215 1.251 ( 0.000 -4.093 -1.234) 4.275 1.354 ( -0.000 2.742 -0.313) 2.760 1.601 ( -0.000 0.683 -2.829) 2.911 2.176 ( -0.000 5.357 7.322) 9.072 2.267 ( 0.000 -0.506 -16.493) 16.501 2.417 ( 0.000 -1.771 2.044) 2.705 2.847 ( -0.000 5.402 0.923) 5.480 2.929 ( 0.000 -1.874 13.351) 13.482 3.383 ( -0.000 5.875 -13.590) 14.806 3.609 ( 0.000 -3.549 -10.338) 10.931 3.711 ( 0.000 -7.482 4.823) 8.902 3.999 ( 0.000 -5.464 -3.895) 6.710 4.214 ( -0.000 11.630 5.849) 13.018 4.441 ( -0.000 6.628 -1.178) 6.731 4.583 ( 0.000 -1.982 4.792) 5.186 5.108 ( 0.000 -2.036 -10.000) 10.205 5.391 ( 0.000 -7.024 3.254) 7.741 5.537 ( 0.000 -6.552 -1.218) 6.664 5.541 ( -0.000 3.682 5.980) 7.022 5.910 ( -0.000 8.088 -5.307) 9.674 6.700 ( 0.000 -4.964 6.151) 7.904 7.037 ( 0.000 -2.948 -5.208) 5.984 ======================= Grid point 279 (95/125) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.152 ( 3.760 -0.000 6.372) 7.398 1.386 ( 1.589 -0.000 1.302) 2.054 1.436 ( 5.481 -0.000 1.628) 5.718 1.588 ( 1.297 -0.000 8.275) 8.376 1.659 ( 1.668 -0.000 0.533) 1.751 2.411 ( 1.038 -0.000 -6.403) 6.487 2.431 ( -7.199 0.000 14.887) 16.536 2.612 ( -3.884 0.000 -1.519) 4.170 2.921 ( -0.993 0.000 1.835) 2.086 3.060 ( -0.108 0.000 3.163) 3.165 3.197 ( -3.423 0.000 -6.641) 7.471 3.468 ( 5.674 -0.000 2.144) 6.065 3.657 ( 7.399 -0.000 -2.189) 7.716 3.918 ( -2.232 0.000 -14.725) 14.894 4.226 ( 7.265 -0.000 2.713) 7.755 4.552 ( 8.391 -0.000 -6.451) 10.584 4.680 ( -0.268 0.000 11.866) 11.869 4.951 ( -1.019 0.000 3.099) 3.262 5.000 ( -1.452 0.000 -0.659) 1.595 5.255 ( -0.238 0.000 -4.924) 4.930 6.037 ( -2.631 0.000 1.870) 3.228 6.296 ( -2.016 0.000 -7.019) 7.303 6.639 ( -3.770 0.000 5.570) 6.726 6.836 ( -2.810 0.000 -0.559) 2.865 ======================= Grid point 280 (96/125) ======================= q-point: ( 0.44 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.182 ( 3.077 1.466 4.910) 5.977 1.401 ( 0.982 0.091 1.951) 2.186 1.482 ( 3.760 1.809 2.183) 4.709 1.590 ( 0.163 2.202 11.767) 11.973 1.649 ( 1.202 2.495 -5.496) 6.154 2.346 ( -5.908 0.165 15.704) 16.779 2.407 ( 0.424 1.183 -4.741) 4.905 2.544 ( -5.455 0.577 -2.143) 5.889 2.915 ( 0.969 1.331 2.063) 2.639 3.032 ( -5.065 -1.445 3.424) 6.282 3.220 ( 0.216 -4.868 -8.111) 9.462 3.490 ( 2.413 2.748 3.722) 5.218 3.721 ( 4.952 2.231 -3.767) 6.610 3.883 ( -1.537 1.097 -16.658) 16.765 4.343 ( 8.301 -0.842 3.773) 9.157 4.646 ( 5.808 1.303 -3.458) 6.884 4.673 ( 1.519 1.013 9.747) 9.917 4.970 ( 0.370 -2.572 2.126) 3.357 5.028 ( 2.085 -3.708 -0.675) 4.307 5.237 ( -0.381 1.867 -5.227) 5.563 5.974 ( -4.790 1.977 2.453) 5.733 6.238 ( -4.824 1.180 -7.047) 8.621 6.594 ( -1.804 1.137 5.888) 6.262 6.826 ( -1.053 -1.848 -1.209) 2.447 ======================= Grid point 281 (97/125) ======================= q-point: ( 0.56 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.187 ( 1.978 1.845 2.014) 3.372 1.407 ( 0.488 0.407 2.470) 2.550 1.459 ( 2.186 6.727 6.680) 9.729 1.504 ( -1.330 5.788 4.341) 7.356 1.637 ( 0.602 0.893 -4.856) 4.974 2.286 ( -3.422 -0.455 14.726) 15.126 2.389 ( 1.506 2.828 -8.323) 8.918 2.461 ( -4.703 1.369 -0.337) 4.910 2.905 ( 0.855 1.195 4.900) 5.115 2.996 ( -3.528 -0.998 2.741) 4.578 3.327 ( 0.725 -6.978 -9.368) 11.704 3.476 ( 1.183 1.104 4.665) 4.938 3.700 ( 1.155 5.081 -8.386) 9.873 3.861 ( -0.047 0.071 -13.229) 13.229 4.422 ( 4.007 1.061 3.598) 5.489 4.639 ( 0.392 2.418 9.633) 9.940 4.695 ( 3.609 2.442 -3.759) 5.755 5.044 ( 1.430 -5.174 2.749) 6.031 5.142 ( 3.578 -2.808 -3.476) 5.724 5.197 ( -1.091 -0.421 -4.478) 4.628 5.856 ( -4.572 5.051 4.418) 8.120 6.161 ( -3.126 1.705 -6.191) 7.142 6.565 ( -0.876 0.003 5.932) 5.997 6.864 ( 0.250 -3.238 -3.101) 4.490 ======================= Grid point 282 (98/125) ======================= q-point: (-0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.169 ( -0.000 2.072 -2.169) 2.999 1.320 ( -0.000 10.133 6.453) 12.014 1.390 ( -0.000 3.560 2.805) 4.533 1.419 ( -0.000 3.254 1.622) 3.636 1.626 ( -0.000 0.876 -3.818) 3.917 2.275 ( 0.000 -0.416 13.215) 13.221 2.339 ( -0.000 4.322 -16.214) 16.780 2.405 ( -0.000 1.611 4.523) 4.801 2.900 ( -0.000 0.109 8.291) 8.292 2.973 ( -0.000 1.314 1.258) 1.819 3.443 ( 0.000 -6.615 -10.260) 12.208 3.493 ( 0.000 -1.853 4.444) 4.815 3.614 ( -0.000 5.326 -11.271) 12.466 3.875 ( 0.000 -1.775 -9.013) 9.186 4.418 ( -0.000 2.492 3.639) 4.411 4.595 ( -0.000 2.979 8.663) 9.160 4.664 ( -0.000 4.512 -3.934) 5.986 5.117 ( -0.000 2.997 -8.341) 8.863 5.157 ( 0.000 -7.082 2.980) 7.683 5.301 ( 0.000 -7.721 -1.461) 7.858 5.723 ( -0.000 6.856 6.473) 9.429 6.101 ( -0.000 3.554 -5.898) 6.886 6.578 ( 0.000 -2.236 6.162) 6.555 6.924 ( 0.000 -3.797 -4.724) 6.061 ======================= Grid point 289 (99/125) ======================= q-point: ( 0.44 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.222 ( 1.551 -0.000 4.915) 5.154 1.410 ( 0.422 -0.000 1.967) 2.012 1.538 ( 2.485 -0.000 -0.420) 2.520 1.606 ( 0.028 -0.000 11.754) 11.754 1.686 ( 0.531 -0.000 -2.389) 2.447 2.292 ( -3.148 0.000 17.132) 17.419 2.395 ( -1.985 0.000 4.384) 4.812 2.507 ( -1.679 0.000 -9.558) 9.704 2.947 ( 1.257 -0.000 0.199) 1.272 2.961 ( -3.555 0.000 4.187) 5.493 3.177 ( 0.069 -0.000 -7.540) 7.540 3.528 ( 0.311 -0.000 4.392) 4.403 3.790 ( 2.514 -0.000 -3.722) 4.492 3.873 ( -1.093 0.000 -18.203) 18.235 4.435 ( 5.972 -0.000 4.096) 7.241 4.686 ( 0.523 -0.000 12.588) 12.599 4.732 ( 3.748 -0.000 -4.864) 6.140 4.951 ( 0.594 -0.000 2.217) 2.295 5.031 ( 3.078 -0.000 -1.114) 3.274 5.251 ( -0.167 0.000 -5.175) 5.177 5.934 ( -3.664 0.000 1.521) 3.967 6.182 ( -4.428 0.000 -7.506) 8.714 6.592 ( -0.550 0.000 6.083) 6.107 6.796 ( -0.594 0.000 -0.085) 0.600 ======================= Grid point 290 (100/125) ======================= q-point: (-0.44 -0.56 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.223 ( -0.000 1.096 3.980) 4.128 1.413 ( -0.000 0.054 2.146) 2.146 1.538 ( -0.000 2.102 -1.633) 2.662 1.584 ( -0.000 3.425 16.003) 16.366 1.665 ( -0.000 2.214 -6.194) 6.578 2.265 ( -0.000 0.475 16.347) 16.354 2.397 ( 0.000 -1.674 6.617) 6.826 2.474 ( -0.000 2.893 -12.378) 12.712 2.936 ( -0.000 1.853 1.697) 2.512 2.950 ( 0.000 -1.391 4.096) 4.326 3.227 ( 0.000 -5.510 -8.299) 9.962 3.511 ( -0.000 1.994 4.650) 5.060 3.779 ( -0.000 3.245 -6.125) 6.931 3.864 ( -0.000 0.262 -16.243) 16.245 4.467 ( -0.000 0.839 4.015) 4.102 4.676 ( -0.000 1.653 11.815) 11.930 4.746 ( -0.000 1.064 -4.206) 4.338 4.981 ( 0.000 -3.137 2.263) 3.868 5.091 ( 0.000 -4.292 -1.381) 4.509 5.229 ( -0.000 2.508 -5.643) 6.175 5.889 ( -0.000 2.593 2.390) 3.527 6.150 ( -0.000 0.199 -7.026) 7.029 6.574 ( -0.000 1.435 6.175) 6.340 6.816 ( 0.000 -2.568 -1.056) 2.777 ======================= Grid point 332 (101/125) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.818 ( 0.000 0.000 10.596) 10.596 1.013 ( 0.000 0.000 -9.707) 9.707 1.161 ( 0.000 0.000 12.402) 12.402 1.372 ( 0.000 0.000 -9.622) 9.622 1.884 ( 0.000 0.000 18.430) 18.430 2.088 ( 0.000 0.000 4.152) 4.152 2.182 ( 0.000 0.000 -5.205) 5.205 2.201 ( 0.000 0.000 -14.719) 14.719 2.877 ( 0.000 0.000 3.881) 3.881 2.973 ( 0.000 0.000 -6.289) 6.289 3.457 ( 0.000 0.000 11.742) 11.742 3.523 ( 0.000 0.000 0.220) 0.220 3.669 ( 0.000 0.000 5.458) 5.458 3.915 ( 0.000 0.000 -15.710) 15.710 4.117 ( 0.000 0.000 4.478) 4.478 4.192 ( 0.000 0.000 -3.265) 3.265 5.028 ( 0.000 0.000 11.010) 11.010 5.208 ( 0.000 0.000 -7.866) 7.866 5.415 ( 0.000 0.000 2.458) 2.458 5.462 ( 0.000 0.000 -2.574) 2.574 5.708 ( 0.000 0.000 1.947) 1.947 5.736 ( 0.000 0.000 -1.017) 1.017 7.033 ( 0.000 0.000 2.851) 2.851 7.074 ( 0.000 0.000 -1.487) 1.487 ======================= Grid point 333 (102/125) ======================= q-point: ( 0.11 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.915 ( 7.886 -4.441 8.605) 12.488 1.075 ( 4.509 -3.316 -7.691) 9.512 1.152 ( 1.406 1.957 12.062) 12.300 1.366 ( 0.731 1.518 -9.894) 10.036 1.854 ( 0.062 3.680 17.518) 17.901 2.117 ( 1.715 -0.651 0.050) 1.835 2.186 ( 3.496 2.938 -10.192) 11.168 2.243 ( 5.264 -3.157 -5.728) 8.396 2.882 ( 1.744 0.596 4.462) 4.828 2.986 ( 0.545 -1.153 -6.410) 6.536 3.367 ( -1.905 5.612 11.147) 12.625 3.519 ( -2.882 0.783 -5.194) 5.991 3.736 ( -1.923 -8.644 8.810) 12.491 3.955 ( -3.035 -5.595 -12.534) 14.058 4.103 ( 1.255 2.251 4.338) 5.046 4.183 ( 1.770 1.660 -3.852) 4.553 4.976 ( -1.330 4.888 10.299) 11.477 5.147 ( -1.548 5.508 -7.211) 9.205 5.393 ( -8.277 -3.496 0.642) 9.008 5.412 ( -9.157 -2.759 -1.002) 9.616 5.764 ( 9.208 1.108 2.199) 9.531 5.802 ( 10.009 1.251 -1.707) 10.230 6.998 ( -2.172 2.405 3.437) 4.724 7.052 ( -2.079 1.162 -2.224) 3.259 ======================= Grid point 334 (103/125) ======================= q-point: ( 0.22 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.071 ( 4.059 -0.273 9.237) 10.093 1.154 ( 5.352 -1.767 6.729) 8.777 1.208 ( 5.347 -3.222 -4.155) 7.499 1.337 ( 1.456 3.763 -9.485) 10.308 1.778 ( -0.073 5.275 15.445) 16.321 2.075 ( -0.192 5.165 -14.522) 15.415 2.275 ( 8.950 -2.435 5.093) 10.582 2.400 ( 9.063 -4.434 -6.853) 12.197 2.907 ( 3.313 0.231 5.520) 6.442 3.019 ( 1.101 -1.493 -5.318) 5.633 3.267 ( -1.986 3.390 9.814) 10.571 3.451 ( -4.038 1.564 -8.263) 9.329 3.812 ( -6.878 -5.368 6.642) 10.965 3.948 ( -7.348 -1.144 -6.836) 10.101 4.117 ( 4.109 -1.291 4.989) 6.591 4.222 ( 3.890 -1.947 -5.537) 7.041 4.862 ( -1.635 6.132 9.122) 11.113 5.027 ( -2.250 5.502 -7.705) 9.732 5.323 ( -8.433 -2.007 1.354) 8.774 5.350 ( -8.111 -2.817 -1.353) 8.693 5.872 ( 9.687 1.025 2.512) 10.060 5.919 ( 10.714 0.910 -2.362) 11.009 6.909 ( -3.799 3.666 4.353) 6.843 6.985 ( -3.804 2.398 -3.618) 5.772 ======================= Grid point 335 (104/125) ======================= q-point: ( 0.33 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.049 ( 1.204 3.875 8.935) 9.813 1.216 ( 0.391 4.990 -6.436) 8.153 1.308 ( 5.395 -2.650 0.784) 6.062 1.342 ( 3.322 -1.637 -1.929) 4.176 1.701 ( -0.226 3.721 12.502) 13.046 1.989 ( -0.088 4.752 -16.446) 17.119 2.444 ( 8.853 -3.626 7.334) 12.054 2.584 ( 9.078 -3.261 -6.690) 11.739 2.952 ( 2.401 -0.672 7.094) 7.519 3.056 ( 2.518 -0.501 0.029) 2.568 3.224 ( -0.001 0.065 2.384) 2.385 3.377 ( -3.704 1.245 -8.930) 9.748 3.740 ( -7.778 0.975 4.396) 8.988 3.838 ( -7.738 1.816 -5.637) 9.744 4.225 ( 2.847 -4.597 3.921) 6.679 4.298 ( 1.872 -1.898 -3.546) 4.436 4.765 ( -0.199 3.900 8.708) 9.543 4.938 ( -0.501 2.998 -8.699) 9.215 5.251 ( -6.206 -0.549 2.742) 6.807 5.303 ( -5.393 -2.222 -2.728) 6.439 5.966 ( 7.483 0.972 3.800) 8.448 6.032 ( 7.986 0.178 -3.135) 8.582 6.799 ( -4.000 3.350 4.633) 6.977 6.889 ( -4.312 2.753 -4.776) 6.999 ======================= Grid point 336 (105/125) ======================= q-point: ( 0.44 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.013 ( 0.607 1.619 4.351) 4.682 1.121 ( -0.326 4.323 -5.480) 6.988 1.387 ( 1.514 -1.119 1.027) 2.144 1.399 ( 1.473 -1.052 -0.302) 1.835 1.660 ( -0.112 1.160 10.349) 10.415 1.935 ( -0.025 1.742 -17.024) 17.113 2.581 ( 4.160 -2.009 7.586) 8.882 2.702 ( 3.569 -0.774 -4.326) 5.661 2.969 ( -0.148 -0.171 10.913) 10.915 3.107 ( 3.158 -0.344 1.679) 3.593 3.247 ( 0.282 -1.284 -5.788) 5.935 3.327 ( -1.146 0.769 -8.191) 8.306 3.638 ( -3.752 1.167 3.661) 5.370 3.728 ( -4.164 1.273 -5.618) 7.107 4.298 ( 0.333 -1.853 1.264) 2.267 4.323 ( 0.314 0.033 -1.335) 1.372 4.735 ( 0.597 0.832 8.799) 8.859 4.917 ( 0.670 0.480 -9.681) 9.716 5.193 ( -2.685 0.183 5.182) 5.839 5.284 ( -1.888 -1.023 -4.609) 5.085 6.025 ( 3.104 0.323 4.957) 5.857 6.102 ( 3.006 0.012 -3.168) 4.367 6.721 ( -1.743 1.300 3.939) 4.499 6.809 ( -2.197 1.375 -5.207) 5.816 ======================= Grid point 342 (106/125) ======================= q-point: ( 0.11 0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.015 ( 11.695 -0.000 5.855) 13.079 1.122 ( 5.733 -0.000 -3.276) 6.603 1.197 ( 3.533 -0.000 8.980) 9.650 1.392 ( 1.516 -0.000 -9.356) 9.479 1.887 ( 0.263 -0.000 17.425) 17.427 2.144 ( 2.143 -0.000 -5.701) 6.091 2.278 ( 7.751 -0.000 -5.353) 9.420 2.314 ( 9.783 -0.000 -4.930) 10.955 2.924 ( 3.978 -0.000 3.209) 5.111 2.991 ( 1.834 -0.000 -3.352) 3.821 3.390 ( -5.013 0.000 9.031) 10.329 3.450 ( -5.533 0.000 0.148) 5.535 3.643 ( -2.022 0.000 6.238) 6.558 3.873 ( -3.086 0.000 -14.463) 14.789 4.134 ( 1.093 -0.000 3.988) 4.135 4.214 ( 1.623 -0.000 -4.113) 4.421 4.994 ( -2.549 0.000 11.011) 11.303 5.181 ( -2.467 0.000 -8.572) 8.920 5.242 ( -8.396 0.000 2.145) 8.666 5.273 ( -8.576 0.000 -1.131) 8.650 5.890 ( 9.225 -0.000 2.730) 9.620 5.942 ( 10.235 -0.000 -2.648) 10.572 6.978 ( -4.039 0.000 3.021) 5.044 7.024 ( -3.728 0.000 -1.730) 4.109 ======================= Grid point 343 (107/125) ======================= q-point: ( 0.22 0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.147 ( 6.051 1.164 6.624) 9.047 1.194 ( 5.831 -1.767 3.212) 6.888 1.260 ( 6.050 -0.396 0.940) 6.136 1.403 ( 2.154 1.606 -9.161) 9.547 1.859 ( 0.347 3.945 16.595) 17.061 2.142 ( 0.647 2.782 -12.067) 12.401 2.391 ( 10.618 0.403 1.247) 10.698 2.471 ( 10.603 -2.553 -5.872) 12.386 2.976 ( 5.538 1.352 4.200) 7.080 3.037 ( 4.558 -0.715 -0.852) 4.691 3.280 ( -4.590 3.023 6.793) 8.739 3.386 ( -6.787 -0.867 -3.079) 7.503 3.652 ( -4.408 -4.290 6.462) 8.922 3.838 ( -5.620 -1.092 -11.533) 12.876 4.151 ( 2.388 -0.307 4.386) 5.004 4.247 ( 3.065 -1.048 -5.377) 6.277 4.920 ( -2.688 4.113 9.695) 10.869 5.071 ( -4.010 4.517 -5.096) 7.903 5.186 ( -6.890 -2.674 0.904) 7.446 5.220 ( -4.773 -2.508 -2.649) 6.008 5.994 ( 7.444 0.436 3.090) 8.072 6.055 ( 8.382 0.688 -3.336) 9.048 6.900 ( -5.101 2.229 3.626) 6.643 6.960 ( -4.761 1.247 -2.557) 5.546 ======================= Grid point 344 (108/125) ======================= q-point: ( 0.33 0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.145 ( 2.765 4.253 9.446) 10.722 1.287 ( 3.825 0.787 -2.985) 4.915 1.343 ( 4.544 -1.170 0.685) 4.741 1.397 ( 3.043 2.426 -6.197) 7.318 1.779 ( 0.198 5.791 15.253) 16.316 2.077 ( 0.360 5.564 -15.182) 16.173 2.520 ( 8.170 -0.949 4.653) 9.450 2.626 ( 5.281 -3.078 -5.705) 8.361 3.008 ( 3.705 2.150 8.040) 9.111 3.120 ( 7.077 0.243 0.384) 7.092 3.212 ( -2.234 0.001 1.984) 2.988 3.329 ( -3.121 -0.724 -5.041) 5.973 3.627 ( -6.841 -1.791 3.975) 8.112 3.755 ( -7.147 0.678 -9.029) 11.535 4.219 ( 4.107 -2.503 4.768) 6.772 4.317 ( 3.966 -1.263 -5.294) 6.734 4.825 ( -0.936 4.176 8.711) 9.705 4.975 ( -1.345 2.861 -6.263) 7.016 5.157 ( -4.537 -2.528 1.832) 5.507 5.200 ( -3.953 -2.314 -2.773) 5.355 6.058 ( 4.276 0.994 3.716) 5.752 6.128 ( 5.068 1.035 -3.683) 6.350 6.793 ( -4.685 2.817 4.278) 6.942 6.872 ( -4.431 2.041 -3.908) 6.251 ======================= Grid point 345 (109/125) ======================= q-point: ( 0.44 0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.097 ( 2.390 5.507 6.658) 8.964 1.237 ( 1.402 7.859 -6.512) 10.303 1.398 ( 1.973 -0.320 1.306) 2.388 1.419 ( 2.286 0.410 -1.236) 2.631 1.701 ( 0.248 3.921 12.629) 13.226 1.993 ( 0.450 5.006 -16.736) 17.474 2.604 ( 2.259 -0.411 5.549) 6.005 2.679 ( -2.782 -1.643 -1.091) 3.410 3.008 ( 1.643 1.672 8.761) 9.069 3.168 ( 2.627 2.790 2.080) 4.361 3.215 ( -0.517 -2.534 -4.727) 5.388 3.331 ( 1.670 0.606 -5.712) 5.982 3.582 ( -3.020 -1.748 2.412) 4.243 3.678 ( -3.172 -1.075 -7.595) 8.301 4.300 ( 3.464 -0.914 3.398) 4.938 4.368 ( 3.918 1.178 -3.695) 5.513 4.770 ( 0.312 2.655 8.803) 9.200 4.940 ( 0.438 1.557 -8.573) 8.724 5.149 ( -1.642 -2.038 3.850) 4.656 5.218 ( -1.348 -4.217 -3.525) 5.659 6.060 ( -0.614 1.939 4.746) 5.164 6.140 ( 0.137 1.836 -3.703) 4.136 6.715 ( -2.024 1.005 4.240) 4.804 6.803 ( -1.653 0.976 -4.922) 5.283 ======================= Grid point 346 (110/125) ======================= q-point: (-0.44 0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.043 ( 1.688 4.060 3.240) 5.461 1.137 ( 1.424 4.933 -4.989) 7.159 1.399 ( -0.497 1.902 1.328) 2.372 1.412 ( -0.392 1.887 -0.230) 1.941 1.664 ( 0.433 1.269 10.476) 10.562 1.941 ( 0.460 2.084 -17.043) 17.176 2.565 ( -4.841 2.966 6.296) 8.478 2.629 ( -6.948 -0.154 -0.028) 6.949 3.011 ( 2.331 1.310 8.716) 9.117 3.101 ( -2.869 3.450 3.710) 5.822 3.257 ( 0.485 -0.093 -7.975) 7.990 3.321 ( -0.086 -0.224 -9.226) 9.229 3.628 ( 2.442 -4.474 4.539) 6.825 3.731 ( 3.408 -4.146 -6.057) 8.093 4.335 ( 2.936 1.487 2.490) 4.127 4.384 ( 4.101 3.171 -2.611) 5.804 4.733 ( -0.711 1.711 8.747) 8.941 4.913 ( -0.828 1.435 -9.722) 9.863 5.204 ( 3.281 -3.357 4.961) 6.830 5.288 ( 1.998 -3.662 -4.044) 5.810 5.981 ( -5.915 2.339 5.456) 8.380 6.073 ( -4.776 2.646 -4.163) 6.865 6.716 ( 1.091 -1.654 4.661) 5.065 6.812 ( 2.076 -1.658 -5.458) 6.071 ======================= Grid point 347 (111/125) ======================= q-point: (-0.33 0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.017 ( 0.755 0.586 5.698) 5.778 1.146 ( 1.393 -3.093 -6.683) 7.495 1.312 ( -3.790 5.159 2.773) 6.977 1.355 ( -1.933 3.632 -1.513) 4.384 1.668 ( 0.419 -1.010 10.460) 10.517 1.941 ( 0.332 -1.445 -16.743) 16.809 2.417 ( -6.805 5.278 7.218) 11.237 2.518 ( -7.530 2.105 -2.795) 8.303 2.960 ( -2.457 3.857 5.757) 7.352 3.072 ( 2.158 1.109 1.504) 2.854 3.215 ( -1.919 0.793 -0.715) 2.195 3.376 ( 1.857 -3.150 -10.807) 11.409 3.759 ( 4.173 -5.828 5.216) 8.865 3.860 ( 4.341 -5.223 -5.187) 8.546 4.304 ( 0.800 6.361 3.334) 7.226 4.360 ( 2.310 5.348 -2.485) 6.333 4.717 ( -0.432 -1.593 8.762) 8.916 4.901 ( -0.108 -1.539 -10.011) 10.129 5.320 ( 6.745 -2.761 3.455) 8.066 5.379 ( 5.285 -1.941 -2.652) 6.224 5.855 ( -9.096 1.089 4.810) 10.347 5.944 ( -8.240 2.901 -4.419) 9.790 6.785 ( 2.537 -3.641 5.503) 7.069 6.890 ( 3.184 -3.194 -5.502) 7.114 ======================= Grid point 348 (112/125) ======================= q-point: (-0.22 0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.042 ( 0.629 -2.052 10.113) 10.338 1.150 ( -4.789 7.183 5.889) 10.450 1.224 ( 0.092 -0.079 -7.412) 7.413 1.261 ( -2.457 0.279 -6.276) 6.745 1.708 ( 0.226 -3.493 12.597) 13.074 1.994 ( 0.190 -4.658 -16.237) 16.892 2.255 ( -4.523 5.341 7.398) 10.184 2.385 ( -4.685 4.409 -5.699) 8.595 2.887 ( -1.631 1.712 6.963) 7.354 3.052 ( 0.434 3.006 -9.418) 9.896 3.228 ( 0.197 -3.152 11.325) 11.757 3.447 ( 1.462 -2.920 -10.892) 11.371 3.903 ( 4.138 -5.149 5.208) 8.412 3.996 ( 3.757 -5.055 -4.338) 7.648 4.154 ( -2.321 10.288 6.233) 12.251 4.263 ( -0.883 7.667 -5.051) 9.223 4.780 ( 0.599 -5.535 8.918) 10.513 4.962 ( 0.914 -4.871 -9.824) 11.003 5.453 ( 9.511 -0.685 2.477) 9.852 5.487 ( 8.801 -0.469 -0.798) 8.850 5.725 ( -10.672 -0.712 2.453) 10.973 5.781 ( -10.585 2.328 -3.235) 11.310 6.880 ( 1.881 -4.362 5.412) 7.201 6.978 ( 2.060 -3.242 -4.789) 6.139 ======================= Grid point 349 (113/125) ======================= q-point: (-0.11 0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.973 ( -0.000 8.318 8.341) 11.779 1.100 ( 0.000 -3.207 12.523) 12.927 1.125 ( -0.000 6.039 -7.386) 9.541 1.320 ( 0.000 -3.761 -10.176) 10.849 1.780 ( 0.000 -5.006 15.610) 16.393 2.084 ( 0.000 -5.915 -15.669) 16.749 2.149 ( -0.000 3.931 6.537) 7.628 2.277 ( -0.000 4.891 -6.389) 8.046 2.864 ( 0.000 -0.060 6.217) 6.217 3.010 ( -0.000 2.206 -9.140) 9.403 3.295 ( 0.000 -4.632 12.425) 13.260 3.503 ( 0.000 -2.673 -9.569) 9.935 3.932 ( -0.000 12.680 9.083) 15.598 4.029 ( 0.000 -5.247 4.776) 7.095 4.109 ( -0.000 9.188 -9.099) 12.931 4.111 ( 0.000 -4.810 -3.712) 6.076 4.887 ( 0.000 -6.769 9.470) 11.641 5.060 ( 0.000 -6.179 -8.466) 10.481 5.521 ( -0.000 3.763 2.629) 4.591 5.575 ( -0.000 6.458 -2.874) 7.068 5.636 ( 0.000 -4.264 2.531) 4.959 5.676 ( 0.000 -3.764 -1.630) 4.101 6.960 ( 0.000 -3.879 4.516) 5.953 7.037 ( 0.000 -2.401 -3.529) 4.269 ======================= Grid point 352 (114/125) ======================= q-point: ( 0.22 0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.219 ( 3.089 -0.000 7.554) 8.162 1.267 ( 7.577 -0.000 0.332) 7.584 1.327 ( 4.855 -0.000 1.560) 5.099 1.445 ( 2.478 -0.000 -8.289) 8.651 1.899 ( 0.644 -0.000 16.287) 16.299 2.177 ( 1.043 -0.000 -12.414) 12.458 2.521 ( 8.414 -0.000 0.357) 8.421 2.566 ( 6.843 -0.000 -3.571) 7.719 3.064 ( 3.534 -0.000 4.184) 5.476 3.108 ( 7.712 -0.000 3.943) 8.661 3.229 ( -6.968 0.000 2.944) 7.565 3.307 ( -1.350 0.000 -1.907) 2.337 3.580 ( -2.203 0.000 5.323) 5.761 3.770 ( -4.948 0.000 -13.038) 13.946 4.174 ( 2.574 -0.000 4.418) 5.113 4.274 ( 3.527 -0.000 -5.786) 6.776 4.918 ( -2.814 0.000 9.677) 10.078 5.054 ( -5.289 0.000 -4.160) 6.729 5.083 ( -4.084 0.000 3.367) 5.293 5.164 ( -1.688 0.000 -5.539) 5.791 6.072 ( 4.337 -0.000 3.436) 5.533 6.147 ( 5.104 -0.000 -4.347) 6.704 6.851 ( -5.400 0.000 3.655) 6.521 6.908 ( -4.867 0.000 -2.216) 5.348 ======================= Grid point 353 (115/125) ======================= q-point: ( 0.33 0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.238 ( 3.083 2.427 8.507) 9.368 1.349 ( 4.931 0.188 -2.185) 5.396 1.383 ( 3.540 -0.375 1.593) 3.900 1.464 ( 2.368 1.431 -7.413) 7.913 1.871 ( 0.638 4.342 16.082) 16.670 2.161 ( 0.944 3.569 -13.879) 14.361 2.597 ( 4.073 0.259 1.456) 4.333 2.626 ( 0.530 -1.176 -0.474) 1.374 3.042 ( -3.614 0.366 5.550) 6.633 3.150 ( -4.867 -1.022 -4.731) 6.864 3.211 ( 5.370 -0.531 10.545) 11.846 3.357 ( 7.902 1.038 -2.742) 8.428 3.562 ( -0.405 0.591 1.642) 1.791 3.691 ( -5.718 1.266 -11.972) 13.327 4.239 ( 5.323 -2.069 5.072) 7.639 4.350 ( 5.669 -1.774 -6.282) 8.646 4.868 ( -1.011 2.486 8.720) 9.124 4.987 ( -2.001 1.184 -3.344) 4.073 5.066 ( -2.800 -2.535 2.890) 4.756 5.147 ( -1.634 -0.055 -5.447) 5.687 6.101 ( 0.583 0.433 3.698) 3.768 6.182 ( 1.111 0.606 -4.823) 4.987 6.772 ( -4.310 1.724 4.386) 6.386 6.843 ( -3.795 0.923 -2.975) 4.910 ======================= Grid point 354 (116/125) ======================= q-point: ( 0.44 0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.218 ( 2.771 4.807 7.793) 9.566 1.367 ( 2.824 4.409 -6.053) 8.004 1.422 ( 1.914 0.056 1.591) 2.489 1.463 ( 1.735 1.715 -3.761) 4.483 1.789 ( 0.542 6.136 15.495) 16.675 2.093 ( 0.833 5.954 -15.699) 16.811 2.607 ( -3.810 -0.123 3.976) 5.508 2.616 ( -2.159 -0.075 1.746) 2.778 3.009 ( -1.745 -1.008 6.121) 6.444 3.148 ( -1.326 -3.679 -8.168) 9.056 3.230 ( -1.292 2.014 10.922) 11.182 3.417 ( 5.835 3.303 -3.861) 7.737 3.553 ( 0.109 1.344 -1.473) 1.998 3.630 ( -0.561 -1.453 -9.462) 9.590 4.347 ( 6.292 -0.999 4.628) 7.874 4.444 ( 6.215 0.232 -5.391) 8.231 4.823 ( 0.637 3.048 9.037) 9.558 4.972 ( 1.177 0.749 -5.875) 6.038 5.091 ( -0.913 -3.254 1.961) 3.907 5.139 ( -1.020 -2.715 -3.249) 4.355 6.066 ( -3.434 1.849 4.368) 5.856 6.153 ( -2.861 1.639 -4.793) 5.818 6.706 ( -1.912 1.080 5.062) 5.518 6.796 ( -1.269 0.435 -4.316) 4.519 ======================= Grid point 355 (117/125) ======================= q-point: (-0.44 0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.157 ( 2.200 6.165 4.907) 8.181 1.281 ( 1.752 8.981 -6.352) 11.139 1.428 ( 0.465 1.378 1.442) 2.048 1.444 ( -0.041 2.398 -0.499) 2.450 1.712 ( 0.547 3.972 12.926) 13.533 2.009 ( 0.638 5.262 -16.880) 17.693 2.537 ( -5.539 0.744 5.069) 7.545 2.556 ( -5.018 1.740 2.085) 5.706 3.033 ( 1.508 -1.678 8.303) 8.604 3.128 ( -3.240 3.970 6.909) 8.602 3.231 ( 1.089 -4.297 -8.147) 9.275 3.362 ( -1.002 5.977 -11.786) 13.253 3.582 ( 1.805 -3.753 4.868) 6.407 3.698 ( 2.420 -3.903 -7.081) 8.440 4.414 ( 4.985 1.511 3.877) 6.494 4.494 ( 5.354 2.543 -4.459) 7.417 4.773 ( -0.040 3.785 9.065) 9.824 4.948 ( 0.119 3.499 -9.095) 9.746 5.167 ( 2.545 -5.655 3.614) 7.177 5.226 ( 1.656 -6.432 -2.652) 7.151 5.956 ( -6.180 3.965 5.730) 9.313 6.062 ( -4.906 3.318 -5.401) 8.015 6.698 ( 0.213 -1.399 5.748) 5.920 6.806 ( 1.103 -1.697 -5.482) 5.843 ======================= Grid point 356 (118/125) ======================= q-point: (-0.33 0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.084 ( 1.162 5.424 2.885) 6.252 1.175 ( 1.121 4.853 -5.193) 7.196 1.367 ( -1.278 5.250 2.476) 5.944 1.397 ( -0.563 3.232 -0.604) 3.336 1.676 ( 0.343 1.382 10.623) 10.718 1.952 ( 0.305 2.321 -16.882) 17.044 2.435 ( -3.592 4.809 5.284) 7.997 2.471 ( -3.882 1.204 1.184) 4.234 3.008 ( -1.526 4.996 7.248) 8.934 3.104 ( 2.287 -2.080 9.464) 9.956 3.232 ( -1.773 5.470 -11.730) 13.064 3.330 ( 0.489 -4.372 -10.832) 11.691 3.688 ( 1.345 -6.487 5.721) 8.753 3.800 ( 1.349 -5.830 -5.995) 8.470 4.419 ( 2.485 4.399 3.755) 6.295 4.488 ( 2.876 5.253 -3.430) 6.901 4.715 ( -0.432 2.207 8.868) 9.148 4.897 ( -0.204 1.612 -10.035) 10.166 5.311 ( 3.556 -6.714 3.131) 8.217 5.363 ( 3.181 -6.577 -2.234) 7.640 5.802 ( -6.110 4.947 6.867) 10.438 5.931 ( -4.480 5.318 -6.516) 9.530 6.748 ( 0.901 -3.540 6.416) 7.383 6.866 ( 1.420 -3.363 -5.975) 7.001 ======================= Grid point 357 (119/125) ======================= q-point: (-0.22 0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.033 ( -0.000 1.183 6.047) 6.162 1.170 ( 0.000 -2.728 -7.210) 7.708 1.249 ( -0.000 7.793 4.682) 9.092 1.322 ( -0.000 5.308 -2.846) 6.022 1.674 ( 0.000 -0.931 10.558) 10.599 1.946 ( 0.000 -1.335 -16.548) 16.602 2.320 ( -0.000 6.067 6.940) 9.218 2.415 ( -0.000 2.798 -2.596) 3.817 2.922 ( -0.000 4.002 7.426) 8.436 3.123 ( -0.000 5.123 -12.894) 13.875 3.174 ( 0.000 -3.312 12.405) 12.840 3.401 ( 0.000 -3.825 -11.424) 12.048 3.812 ( 0.000 -7.581 5.470) 9.348 3.913 ( 0.000 -6.853 -4.999) 8.482 4.319 ( -0.000 9.684 4.820) 10.818 4.395 ( -0.000 8.029 -3.263) 8.667 4.715 ( 0.000 -2.522 8.811) 9.165 4.905 ( 0.000 -2.492 -10.774) 11.059 5.452 ( 0.000 -6.967 3.057) 7.609 5.503 ( 0.000 -6.804 -2.286) 7.177 5.666 ( -0.000 5.448 6.922) 8.809 5.796 ( -0.000 6.940 -6.548) 9.541 6.820 ( 0.000 -4.436 6.281) 7.690 6.934 ( 0.000 -3.702 -5.678) 6.778 ======================= Grid point 362 (120/125) ======================= q-point: ( 0.33 0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.296 ( 2.854 -0.000 8.182) 8.665 1.412 ( 4.341 -0.000 -3.003) 5.278 1.417 ( 2.350 -0.000 2.206) 3.223 1.502 ( 1.813 -0.000 -7.215) 7.439 1.918 ( 0.822 -0.000 16.044) 16.065 2.206 ( 1.263 -0.000 -13.722) 13.780 2.604 ( -2.773 0.000 3.388) 4.378 2.616 ( -1.597 0.000 0.739) 1.759 2.983 ( -3.433 0.000 4.375) 5.561 3.079 ( -3.784 0.000 -5.478) 6.657 3.234 ( -0.856 0.000 14.199) 14.225 3.480 ( 7.673 -0.000 -4.635) 8.964 3.612 ( 4.927 -0.000 -2.241) 5.413 3.637 ( -4.912 0.000 -10.422) 11.521 4.307 ( 8.444 -0.000 5.454) 10.052 4.425 ( 8.594 -0.000 -6.653) 10.868 4.879 ( -0.071 0.000 8.154) 8.154 4.973 ( -1.005 0.000 -2.500) 2.694 5.018 ( -1.399 0.000 4.609) 4.817 5.138 ( -0.595 0.000 -7.036) 7.061 6.088 ( -2.911 0.000 3.570) 4.606 6.175 ( -2.858 0.000 -5.501) 6.199 6.740 ( -2.894 0.000 4.655) 5.481 6.809 ( -2.592 0.000 -2.470) 3.580 ======================= Grid point 363 (121/125) ======================= q-point: ( 0.44 0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.309 ( 2.243 2.468 8.099) 8.758 1.439 ( 1.661 0.326 1.387) 2.189 1.453 ( 2.724 0.983 -3.538) 4.573 1.508 ( 0.899 1.535 -6.555) 6.792 1.889 ( 0.675 4.633 16.335) 16.993 2.189 ( 1.129 4.012 -14.684) 15.264 2.549 ( -4.818 0.535 5.155) 7.076 2.575 ( -4.465 -0.390 1.649) 4.776 2.974 ( 0.078 -1.203 4.227) 4.395 3.076 ( -0.652 -3.205 -6.120) 6.939 3.204 ( -3.795 -0.181 13.846) 14.358 3.518 ( -0.051 2.084 -14.822) 14.968 3.579 ( 0.227 2.094 1.193) 2.421 3.657 ( 4.071 1.289 -4.722) 6.366 4.429 ( 8.314 -0.397 5.208) 9.819 4.538 ( 7.825 0.328 -6.009) 9.871 4.875 ( 1.322 1.662 9.149) 9.392 4.986 ( 2.027 -1.286 -2.189) 3.249 5.029 ( -0.351 -2.939 2.359) 3.785 5.119 ( -0.847 1.045 -6.545) 6.682 6.032 ( -4.916 0.709 3.718) 6.205 6.118 ( -4.938 0.452 -5.395) 7.328 6.703 ( -1.276 1.048 5.268) 5.521 6.785 ( -0.976 -0.052 -3.193) 3.339 ======================= Grid point 364 (122/125) ======================= q-point: ( 0.56 0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.272 ( 1.287 4.839 6.880) 8.509 1.427 ( 1.654 5.845 -7.776) 9.867 1.449 ( 0.376 0.710 1.619) 1.808 1.481 ( -0.074 2.061 -1.974) 2.855 1.802 ( 0.365 6.236 15.844) 17.031 2.113 ( 0.566 6.348 -16.204) 17.412 2.485 ( -3.418 0.427 5.873) 6.808 2.525 ( -3.225 0.503 1.666) 3.665 3.013 ( 1.120 -2.406 6.559) 7.076 3.129 ( -1.026 -0.388 6.327) 6.421 3.169 ( -1.084 -3.183 -1.866) 3.846 3.441 ( -1.737 4.897 -16.742) 17.530 3.575 ( 1.414 0.309 5.430) 5.620 3.686 ( 1.641 -0.664 -6.444) 6.682 4.498 ( 3.985 1.580 4.455) 6.183 4.591 ( 3.924 2.075 -5.232) 6.861 4.843 ( 0.599 4.016 9.982) 10.777 5.019 ( 1.507 3.585 -8.259) 9.128 5.096 ( 0.903 -5.559 2.447) 6.140 5.141 ( 0.846 -5.831 -2.266) 6.313 5.945 ( -4.107 2.789 5.027) 7.065 6.047 ( -3.546 1.517 -5.675) 6.862 6.684 ( -0.216 -0.115 6.189) 6.194 6.790 ( 0.178 -1.213 -4.743) 4.899 ======================= Grid point 365 (123/125) ======================= q-point: (-0.33 0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.189 ( -0.000 6.219 4.262) 7.539 1.307 ( -0.000 9.320 -6.523) 11.376 1.430 ( -0.000 2.601 1.289) 2.903 1.439 ( -0.000 2.848 0.361) 2.870 1.721 ( -0.000 3.969 12.984) 13.577 2.018 ( -0.000 5.431 -16.961) 17.809 2.455 ( -0.000 0.673 4.988) 5.033 2.479 ( -0.000 2.660 2.250) 3.484 3.069 ( 0.000 -3.227 9.278) 9.823 3.074 ( -0.000 4.113 10.141) 10.943 3.251 ( 0.000 -5.418 -9.851) 11.242 3.332 ( -0.000 7.009 -15.247) 16.781 3.610 ( 0.000 -3.776 5.838) 6.953 3.730 ( 0.000 -3.694 -6.720) 7.668 4.489 ( -0.000 2.396 4.105) 4.753 4.575 ( -0.000 3.131 -4.754) 5.693 4.772 ( -0.000 4.704 9.352) 10.468 4.949 ( -0.000 4.654 -9.162) 10.276 5.214 ( 0.000 -7.412 2.882) 7.952 5.264 ( 0.000 -7.657 -2.331) 8.004 5.851 ( -0.000 5.220 6.907) 8.657 5.981 ( -0.000 3.920 -6.661) 7.729 6.704 ( 0.000 -2.316 6.733) 7.121 6.824 ( 0.000 -2.729 -5.834) 6.441 ======================= Grid point 372 (124/125) ======================= q-point: ( 0.44 0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.351 ( 1.251 -0.000 8.254) 8.348 1.453 ( 0.619 -0.000 2.507) 2.582 1.493 ( 1.951 -0.000 -3.533) 4.036 1.529 ( 0.237 -0.000 -7.893) 7.896 1.936 ( 0.493 -0.000 16.501) 16.508 2.237 ( 0.963 -0.000 -14.629) 14.661 2.507 ( -3.055 0.000 4.655) 5.568 2.508 ( -3.946 0.000 3.077) 5.004 2.975 ( 0.995 -0.000 2.697) 2.875 3.048 ( 0.736 -0.000 -4.378) 4.440 3.153 ( -3.394 0.000 14.645) 15.033 3.503 ( -2.434 0.000 -19.787) 19.936 3.619 ( 1.369 -0.000 4.693) 4.888 3.710 ( 1.872 -0.000 -4.588) 4.955 4.524 ( 5.831 -0.000 5.249) 7.845 4.630 ( 5.065 -0.000 -5.674) 7.606 4.908 ( 1.800 -0.000 9.840) 10.003 4.997 ( -0.458 0.000 3.158) 3.191 5.004 ( 2.813 -0.000 -1.945) 3.420 5.122 ( -0.824 0.000 -8.101) 8.142 5.978 ( -3.871 0.000 3.201) 5.023 6.059 ( -4.168 0.000 -5.331) 6.767 6.702 ( -0.510 0.000 5.020) 5.046 6.774 ( -0.473 0.000 -2.429) 2.474 ======================= Grid point 373 (125/125) ======================= q-point: (-0.44 -0.56 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.339 ( -0.000 2.451 7.982) 8.350 1.456 ( -0.000 0.107 2.386) 2.388 1.501 ( -0.000 0.768 -2.222) 2.351 1.509 ( -0.000 2.597 -9.240) 9.597 1.899 ( -0.000 4.771 16.660) 17.330 2.207 ( -0.000 4.341 -15.378) 15.979 2.471 ( -0.000 0.631 5.368) 5.405 2.499 ( 0.000 -0.779 2.612) 2.725 2.991 ( 0.000 -1.202 4.009) 4.186 3.089 ( 0.000 -3.748 -6.255) 7.292 3.129 ( 0.000 -0.061 15.139) 15.139 3.475 ( -0.000 1.517 -19.283) 19.343 3.609 ( -0.000 1.978 4.873) 5.259 3.708 ( -0.000 1.356 -5.195) 5.369 4.551 ( -0.000 1.297 4.846) 5.016 4.649 ( -0.000 1.554 -5.256) 5.480 4.902 ( -0.000 2.469 10.993) 11.267 5.023 ( 0.000 -3.608 2.109) 4.179 5.061 ( 0.000 -4.053 -1.808) 4.438 5.091 ( -0.000 2.850 -8.736) 9.189 5.946 ( -0.000 0.847 3.704) 3.800 6.032 ( 0.000 -0.059 -5.354) 5.354 6.690 ( -0.000 0.840 5.587) 5.650 6.776 ( 0.000 -0.573 -3.279) 3.328 =================== 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 3/17496 10.0 232.382 252.572 140.480 0.000 0.000 -0.000 3/17496 20.0 48.682 47.505 30.172 0.000 0.000 -0.000 3/17496 30.0 20.019 18.757 13.855 0.000 0.000 -0.000 3/17496 40.0 11.217 10.321 8.796 0.000 0.000 -0.000 3/17496 50.0 7.500 6.855 6.507 0.000 0.000 -0.000 3/17496 60.0 5.586 5.094 5.217 0.000 0.000 -0.000 3/17496 70.0 4.455 4.059 4.384 0.000 0.000 -0.000 3/17496 80.0 3.718 3.385 3.796 0.000 0.000 -0.000 3/17496 90.0 3.200 2.912 3.356 0.000 0.000 -0.000 3/17496 100.0 2.817 2.562 3.012 0.000 0.000 -0.000 3/17496 110.0 2.520 2.290 2.734 0.000 0.000 -0.000 3/17496 120.0 2.283 2.074 2.505 0.000 0.000 -0.000 3/17496 130.0 2.089 1.897 2.312 0.000 0.000 -0.000 3/17496 140.0 1.927 1.749 2.147 0.000 0.000 -0.000 3/17496 150.0 1.789 1.623 2.004 0.000 0.000 -0.000 3/17496 160.0 1.670 1.515 1.880 0.000 0.000 -0.000 3/17496 170.0 1.567 1.420 1.770 0.000 0.000 -0.000 3/17496 180.0 1.476 1.337 1.672 0.000 0.000 -0.000 3/17496 190.0 1.395 1.264 1.585 0.000 0.000 -0.000 3/17496 200.0 1.322 1.198 1.506 0.000 0.000 -0.000 3/17496 210.0 1.257 1.139 1.435 0.000 0.000 -0.000 3/17496 220.0 1.199 1.085 1.370 0.000 0.000 -0.000 3/17496 230.0 1.145 1.037 1.310 0.000 0.000 -0.000 3/17496 240.0 1.096 0.992 1.256 0.000 0.000 -0.000 3/17496 250.0 1.052 0.952 1.206 0.000 0.000 -0.000 3/17496 260.0 1.010 0.914 1.160 0.000 0.000 -0.000 3/17496 270.0 0.972 0.880 1.117 0.000 0.000 -0.000 3/17496 280.0 0.937 0.848 1.078 0.000 0.000 -0.000 3/17496 290.0 0.904 0.818 1.041 0.000 0.000 -0.000 3/17496 300.0 0.874 0.790 1.006 0.000 0.000 -0.000 3/17496 310.0 0.845 0.764 0.974 0.000 0.000 -0.000 3/17496 320.0 0.818 0.740 0.943 0.000 0.000 -0.000 3/17496 330.0 0.793 0.718 0.915 0.000 0.000 -0.000 3/17496 340.0 0.770 0.696 0.888 0.000 0.000 -0.000 3/17496 350.0 0.747 0.676 0.863 0.000 0.000 -0.000 3/17496 360.0 0.726 0.657 0.839 0.000 0.000 -0.000 3/17496 370.0 0.707 0.639 0.816 0.000 0.000 -0.000 3/17496 380.0 0.688 0.622 0.795 0.000 0.000 -0.000 3/17496 390.0 0.670 0.606 0.775 0.000 0.000 -0.000 3/17496 400.0 0.653 0.591 0.755 0.000 0.000 -0.000 3/17496 410.0 0.637 0.576 0.737 0.000 0.000 -0.000 3/17496 420.0 0.622 0.562 0.719 0.000 0.000 -0.000 3/17496 430.0 0.607 0.549 0.703 0.000 0.000 -0.000 3/17496 440.0 0.594 0.537 0.687 0.000 0.000 -0.000 3/17496 450.0 0.580 0.525 0.671 0.000 0.000 -0.000 3/17496 460.0 0.568 0.513 0.657 0.000 0.000 -0.000 3/17496 470.0 0.555 0.502 0.643 0.000 0.000 -0.000 3/17496 480.0 0.544 0.492 0.630 0.000 0.000 -0.000 3/17496 490.0 0.533 0.482 0.617 0.000 0.000 -0.000 3/17496 500.0 0.522 0.472 0.604 0.000 0.000 -0.000 3/17496 510.0 0.512 0.463 0.593 0.000 0.000 -0.000 3/17496 520.0 0.502 0.454 0.581 0.000 0.000 -0.000 3/17496 530.0 0.492 0.445 0.570 0.000 0.000 -0.000 3/17496 540.0 0.483 0.437 0.560 0.000 0.000 -0.000 3/17496 550.0 0.474 0.429 0.550 0.000 0.000 -0.000 3/17496 560.0 0.466 0.421 0.540 0.000 0.000 -0.000 3/17496 570.0 0.458 0.414 0.530 0.000 0.000 -0.000 3/17496 580.0 0.450 0.407 0.521 0.000 0.000 -0.000 3/17496 590.0 0.442 0.400 0.512 0.000 0.000 -0.000 3/17496 600.0 0.435 0.393 0.504 0.000 0.000 -0.000 3/17496 610.0 0.428 0.386 0.496 0.000 0.000 -0.000 3/17496 620.0 0.421 0.380 0.488 0.000 0.000 -0.000 3/17496 630.0 0.414 0.374 0.480 0.000 0.000 -0.000 3/17496 640.0 0.407 0.368 0.472 0.000 0.000 -0.000 3/17496 650.0 0.401 0.363 0.465 0.000 0.000 -0.000 3/17496 660.0 0.395 0.357 0.458 0.000 0.000 -0.000 3/17496 670.0 0.389 0.352 0.451 0.000 0.000 -0.000 3/17496 680.0 0.383 0.347 0.445 0.000 0.000 -0.000 3/17496 690.0 0.378 0.342 0.438 0.000 0.000 -0.000 3/17496 700.0 0.372 0.337 0.432 0.000 0.000 -0.000 3/17496 710.0 0.367 0.332 0.426 0.000 0.000 -0.000 3/17496 720.0 0.362 0.327 0.420 0.000 0.000 -0.000 3/17496 730.0 0.357 0.323 0.414 0.000 0.000 -0.000 3/17496 740.0 0.352 0.318 0.409 0.000 0.000 -0.000 3/17496 750.0 0.348 0.314 0.403 0.000 0.000 -0.000 3/17496 760.0 0.343 0.310 0.398 0.000 0.000 -0.000 3/17496 770.0 0.338 0.306 0.393 0.000 0.000 -0.000 3/17496 780.0 0.334 0.302 0.388 0.000 0.000 -0.000 3/17496 790.0 0.330 0.298 0.383 0.000 0.000 -0.000 3/17496 800.0 0.326 0.294 0.378 0.000 0.000 -0.000 3/17496 810.0 0.322 0.291 0.373 0.000 0.000 -0.000 3/17496 820.0 0.318 0.287 0.369 0.000 0.000 -0.000 3/17496 830.0 0.314 0.284 0.364 0.000 0.000 -0.000 3/17496 840.0 0.310 0.280 0.360 0.000 0.000 -0.000 3/17496 850.0 0.307 0.277 0.356 0.000 0.000 -0.000 3/17496 860.0 0.303 0.274 0.352 0.000 0.000 -0.000 3/17496 870.0 0.300 0.271 0.348 0.000 0.000 -0.000 3/17496 880.0 0.296 0.268 0.344 0.000 0.000 -0.000 3/17496 890.0 0.293 0.265 0.340 0.000 0.000 -0.000 3/17496 900.0 0.290 0.262 0.336 0.000 0.000 -0.000 3/17496 910.0 0.286 0.259 0.332 0.000 0.000 -0.000 3/17496 920.0 0.283 0.256 0.329 0.000 0.000 -0.000 3/17496 930.0 0.280 0.253 0.325 0.000 0.000 -0.000 3/17496 940.0 0.277 0.251 0.322 0.000 0.000 -0.000 3/17496 950.0 0.274 0.248 0.318 0.000 0.000 -0.000 3/17496 960.0 0.271 0.245 0.315 0.000 0.000 -0.000 3/17496 970.0 0.269 0.243 0.312 0.000 0.000 -0.000 3/17496 980.0 0.266 0.240 0.309 0.000 0.000 -0.000 3/17496 990.0 0.263 0.238 0.305 0.000 0.000 -0.000 3/17496 1000.0 0.261 0.235 0.302 0.000 0.000 -0.000 3/17496 Thermal conductivity related properties were written into "kappa-m999.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:33:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|