----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 18:42:48]------------------------- Compiled with OpenMP support (max 32 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 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) Number of symmetry operations in supercell: 144 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.057195496488716 1.765072642863068 5.477453563333327 b -3.057195496488709 1.765072642863068 5.477453563333327 c 0.000000000000003 -3.530145285726141 5.477453563333327 Atomic positions (fractional): *1 N 0.85348805928288 0.85348805928289 0.85348805928288 14.007 2 N 0.64651194071712 0.64651194071712 0.64651194071712 14.007 3 N 0.14651194071712 0.14651194071712 0.14651194071712 14.007 4 N 0.35348805928288 0.35348805928289 0.35348805928288 14.007 *5 Ca 0.75000000000000 0.45049624913403 0.04950375086597 40.078 6 Ca 0.04950375086597 0.75000000000000 0.45049624913403 40.078 7 Ca 0.45049624913403 0.04950375086598 0.75000000000000 40.078 8 Ca 0.95049624913403 0.25000000000000 0.54950375086597 40.078 9 Ca 0.25000000000000 0.54950375086598 0.95049624913403 40.078 10 Ca 0.54950375086597 0.95049624913403 0.25000000000000 40.078 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.114390992977425 0.000000000000000 0.000000000000000 b -3.057195496488712 5.295217928589209 0.000000000000000 c 0.000000000000000 0.000000000000000 16.432360689999999 Atomic positions (fractional): *1 N 0.00000000000000 0.00000000000000 0.85348805928288 14.007 > 1 2 N 0.66666666666667 0.33333333333333 0.97984527405045 14.007 > 2 3 N 0.33333333333333 0.66666666666667 0.81317860738378 14.007 > 3 4 N 0.66666666666667 0.33333333333333 0.68682139261622 14.007 > 4 5 N 0.66666666666667 0.33333333333333 0.18682139261622 14.007 > 1 6 N 0.33333333333333 0.66666666666667 0.31317860738378 14.007 > 2 7 N 0.00000000000000 0.00000000000000 0.14651194071712 14.007 > 3 8 N 0.33333333333333 0.66666666666667 0.02015472594955 14.007 > 4 9 N 0.33333333333333 0.66666666666667 0.52015472594955 14.007 > 1 10 N 0.00000000000000 0.00000000000000 0.64651194071712 14.007 > 2 11 N 0.66666666666667 0.33333333333333 0.47984527405045 14.007 > 3 12 N 0.00000000000000 0.00000000000000 0.35348805928288 14.007 > 4 *13 Ca 0.00000000000000 0.70049624913403 0.75000000000000 40.078 > 5 14 Ca 0.29950375086597 0.29950375086597 0.75000000000000 40.078 > 6 15 Ca 0.70049624913403 0.00000000000000 0.75000000000000 40.078 > 7 16 Ca 0.03382958246736 0.36716291580069 0.91666666666667 40.078 > 8 17 Ca 0.33333333333333 0.96617041753264 0.91666666666667 40.078 > 9 18 Ca 0.63283708419931 0.66666666666667 0.91666666666667 40.078 > 10 19 Ca 0.66666666666667 0.03382958246736 0.08333333333333 40.078 > 5 20 Ca 0.96617041753264 0.63283708419931 0.08333333333333 40.078 > 6 21 Ca 0.36716291580069 0.33333333333333 0.08333333333333 40.078 > 7 22 Ca 0.70049624913403 0.70049624913403 0.25000000000000 40.078 > 8 23 Ca 0.00000000000000 0.29950375086597 0.25000000000000 40.078 > 9 24 Ca 0.29950375086597 0.00000000000000 0.25000000000000 40.078 > 10 25 Ca 0.33333333333333 0.36716291580069 0.41666666666667 40.078 > 5 26 Ca 0.63283708419931 0.96617041753264 0.41666666666667 40.078 > 6 27 Ca 0.03382958246736 0.66666666666667 0.41666666666667 40.078 > 7 28 Ca 0.36716291580069 0.03382958246736 0.58333333333333 40.078 > 8 29 Ca 0.66666666666667 0.63283708419931 0.58333333333333 40.078 > 9 30 Ca 0.96617041753264 0.33333333333333 0.58333333333333 40.078 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.228781985954850 0.000000000000000 0.000000000000000 b -6.114390992977424 10.590435857178418 0.000000000000000 c 0.000000000000000 0.000000000000000 16.432360689999999 Atomic positions (fractional): *1 N 0.00000000000000 0.00000000000000 0.85348805928288 14.007 > 1 2 N 0.50000000000000 0.00000000000000 0.85348805928288 14.007 > 1 3 N 0.00000000000000 0.50000000000000 0.85348805928288 14.007 > 1 4 N 0.50000000000000 0.50000000000000 0.85348805928288 14.007 > 1 5 N 0.33333333333333 0.16666666666667 0.97984527405045 14.007 > 2 6 N 0.83333333333333 0.16666666666667 0.97984527405045 14.007 > 2 7 N 0.33333333333333 0.66666666666667 0.97984527405045 14.007 > 2 8 N 0.83333333333333 0.66666666666667 0.97984527405045 14.007 > 2 9 N 0.16666666666667 0.33333333333333 0.81317860738378 14.007 > 3 10 N 0.66666666666667 0.33333333333333 0.81317860738378 14.007 > 3 11 N 0.16666666666667 0.83333333333333 0.81317860738378 14.007 > 3 12 N 0.66666666666667 0.83333333333333 0.81317860738378 14.007 > 3 13 N 0.33333333333333 0.16666666666667 0.68682139261622 14.007 > 4 14 N 0.83333333333333 0.16666666666667 0.68682139261622 14.007 > 4 15 N 0.33333333333333 0.66666666666667 0.68682139261622 14.007 > 4 16 N 0.83333333333333 0.66666666666667 0.68682139261622 14.007 > 4 17 N 0.33333333333333 0.16666666666667 0.18682139261622 14.007 > 1 18 N 0.83333333333333 0.16666666666667 0.18682139261622 14.007 > 1 19 N 0.33333333333333 0.66666666666667 0.18682139261622 14.007 > 1 20 N 0.83333333333333 0.66666666666667 0.18682139261622 14.007 > 1 21 N 0.16666666666667 0.33333333333333 0.31317860738378 14.007 > 2 22 N 0.66666666666667 0.33333333333333 0.31317860738378 14.007 > 2 23 N 0.16666666666667 0.83333333333333 0.31317860738378 14.007 > 2 24 N 0.66666666666667 0.83333333333333 0.31317860738378 14.007 > 2 25 N 0.00000000000000 0.00000000000000 0.14651194071712 14.007 > 3 26 N 0.50000000000000 0.00000000000000 0.14651194071712 14.007 > 3 27 N 0.00000000000000 0.50000000000000 0.14651194071712 14.007 > 3 28 N 0.50000000000000 0.50000000000000 0.14651194071712 14.007 > 3 29 N 0.16666666666667 0.33333333333333 0.02015472594955 14.007 > 4 30 N 0.66666666666667 0.33333333333333 0.02015472594955 14.007 > 4 31 N 0.16666666666667 0.83333333333333 0.02015472594955 14.007 > 4 32 N 0.66666666666667 0.83333333333333 0.02015472594955 14.007 > 4 33 N 0.16666666666667 0.33333333333333 0.52015472594955 14.007 > 1 34 N 0.66666666666667 0.33333333333333 0.52015472594955 14.007 > 1 35 N 0.16666666666667 0.83333333333333 0.52015472594955 14.007 > 1 36 N 0.66666666666667 0.83333333333333 0.52015472594955 14.007 > 1 37 N 0.00000000000000 0.00000000000000 0.64651194071712 14.007 > 2 38 N 0.50000000000000 0.00000000000000 0.64651194071712 14.007 > 2 39 N 0.00000000000000 0.50000000000000 0.64651194071712 14.007 > 2 40 N 0.50000000000000 0.50000000000000 0.64651194071712 14.007 > 2 41 N 0.33333333333333 0.16666666666667 0.47984527405045 14.007 > 3 42 N 0.83333333333333 0.16666666666667 0.47984527405045 14.007 > 3 43 N 0.33333333333333 0.66666666666667 0.47984527405045 14.007 > 3 44 N 0.83333333333333 0.66666666666667 0.47984527405045 14.007 > 3 45 N 0.00000000000000 0.00000000000000 0.35348805928288 14.007 > 4 46 N 0.50000000000000 0.00000000000000 0.35348805928288 14.007 > 4 47 N 0.00000000000000 0.50000000000000 0.35348805928288 14.007 > 4 48 N 0.50000000000000 0.50000000000000 0.35348805928288 14.007 > 4 *49 Ca 0.00000000000000 0.35024812456701 0.75000000000000 40.078 > 5 50 Ca 0.50000000000000 0.35024812456701 0.75000000000000 40.078 > 5 51 Ca 0.00000000000000 0.85024812456701 0.75000000000000 40.078 > 5 52 Ca 0.50000000000000 0.85024812456701 0.75000000000000 40.078 > 5 53 Ca 0.14975187543299 0.14975187543299 0.75000000000000 40.078 > 6 54 Ca 0.64975187543299 0.14975187543299 0.75000000000000 40.078 > 6 55 Ca 0.14975187543299 0.64975187543299 0.75000000000000 40.078 > 6 56 Ca 0.64975187543299 0.64975187543299 0.75000000000000 40.078 > 6 57 Ca 0.35024812456701 0.00000000000000 0.75000000000000 40.078 > 7 58 Ca 0.85024812456701 0.00000000000000 0.75000000000000 40.078 > 7 59 Ca 0.35024812456701 0.50000000000000 0.75000000000000 40.078 > 7 60 Ca 0.85024812456701 0.50000000000000 0.75000000000000 40.078 > 7 61 Ca 0.01691479123368 0.18358145790035 0.91666666666667 40.078 > 8 62 Ca 0.51691479123368 0.18358145790035 0.91666666666667 40.078 > 8 63 Ca 0.01691479123368 0.68358145790035 0.91666666666667 40.078 > 8 64 Ca 0.51691479123368 0.68358145790035 0.91666666666667 40.078 > 8 65 Ca 0.16666666666667 0.48308520876632 0.91666666666667 40.078 > 9 66 Ca 0.66666666666667 0.48308520876632 0.91666666666667 40.078 > 9 67 Ca 0.16666666666667 0.98308520876632 0.91666666666667 40.078 > 9 68 Ca 0.66666666666667 0.98308520876632 0.91666666666667 40.078 > 9 69 Ca 0.31641854209965 0.33333333333333 0.91666666666667 40.078 > 10 70 Ca 0.81641854209965 0.33333333333333 0.91666666666667 40.078 > 10 71 Ca 0.31641854209965 0.83333333333333 0.91666666666667 40.078 > 10 72 Ca 0.81641854209965 0.83333333333333 0.91666666666667 40.078 > 10 73 Ca 0.33333333333333 0.01691479123368 0.08333333333333 40.078 > 5 74 Ca 0.83333333333333 0.01691479123368 0.08333333333333 40.078 > 5 75 Ca 0.33333333333333 0.51691479123368 0.08333333333333 40.078 > 5 76 Ca 0.83333333333333 0.51691479123368 0.08333333333333 40.078 > 5 77 Ca 0.48308520876632 0.31641854209965 0.08333333333333 40.078 > 6 78 Ca 0.98308520876632 0.31641854209965 0.08333333333333 40.078 > 6 79 Ca 0.48308520876632 0.81641854209965 0.08333333333333 40.078 > 6 80 Ca 0.98308520876632 0.81641854209965 0.08333333333333 40.078 > 6 81 Ca 0.18358145790035 0.16666666666667 0.08333333333333 40.078 > 7 82 Ca 0.68358145790035 0.16666666666667 0.08333333333333 40.078 > 7 83 Ca 0.18358145790035 0.66666666666667 0.08333333333333 40.078 > 7 84 Ca 0.68358145790035 0.66666666666667 0.08333333333333 40.078 > 7 85 Ca 0.35024812456701 0.35024812456701 0.25000000000000 40.078 > 8 86 Ca 0.85024812456701 0.35024812456701 0.25000000000000 40.078 > 8 87 Ca 0.35024812456701 0.85024812456701 0.25000000000000 40.078 > 8 88 Ca 0.85024812456701 0.85024812456701 0.25000000000000 40.078 > 8 89 Ca 0.00000000000000 0.14975187543299 0.25000000000000 40.078 > 9 90 Ca 0.50000000000000 0.14975187543299 0.25000000000000 40.078 > 9 91 Ca 0.00000000000000 0.64975187543299 0.25000000000000 40.078 > 9 92 Ca 0.50000000000000 0.64975187543299 0.25000000000000 40.078 > 9 93 Ca 0.14975187543299 0.00000000000000 0.25000000000000 40.078 > 10 94 Ca 0.64975187543299 0.00000000000000 0.25000000000000 40.078 > 10 95 Ca 0.14975187543299 0.50000000000000 0.25000000000000 40.078 > 10 96 Ca 0.64975187543299 0.50000000000000 0.25000000000000 40.078 > 10 97 Ca 0.16666666666667 0.18358145790035 0.41666666666667 40.078 > 5 98 Ca 0.66666666666667 0.18358145790035 0.41666666666667 40.078 > 5 99 Ca 0.16666666666667 0.68358145790035 0.41666666666667 40.078 > 5 100 Ca 0.66666666666667 0.68358145790035 0.41666666666667 40.078 > 5 101 Ca 0.31641854209965 0.48308520876632 0.41666666666667 40.078 > 6 102 Ca 0.81641854209965 0.48308520876632 0.41666666666667 40.078 > 6 103 Ca 0.31641854209965 0.98308520876632 0.41666666666667 40.078 > 6 104 Ca 0.81641854209965 0.98308520876632 0.41666666666667 40.078 > 6 105 Ca 0.01691479123368 0.33333333333333 0.41666666666667 40.078 > 7 106 Ca 0.51691479123368 0.33333333333333 0.41666666666667 40.078 > 7 107 Ca 0.01691479123368 0.83333333333333 0.41666666666667 40.078 > 7 108 Ca 0.51691479123368 0.83333333333333 0.41666666666667 40.078 > 7 109 Ca 0.18358145790035 0.01691479123368 0.58333333333333 40.078 > 8 110 Ca 0.68358145790035 0.01691479123368 0.58333333333333 40.078 > 8 111 Ca 0.18358145790035 0.51691479123368 0.58333333333333 40.078 > 8 112 Ca 0.68358145790035 0.51691479123368 0.58333333333333 40.078 > 8 113 Ca 0.33333333333333 0.31641854209965 0.58333333333333 40.078 > 9 114 Ca 0.83333333333333 0.31641854209965 0.58333333333333 40.078 > 9 115 Ca 0.33333333333333 0.81641854209965 0.58333333333333 40.078 > 9 116 Ca 0.83333333333333 0.81641854209965 0.58333333333333 40.078 > 9 117 Ca 0.48308520876632 0.16666666666667 0.58333333333333 40.078 > 10 118 Ca 0.98308520876632 0.16666666666667 0.58333333333333 40.078 > 10 119 Ca 0.48308520876632 0.66666666666667 0.58333333333333 40.078 > 10 120 Ca 0.98308520876632 0.66666666666667 0.58333333333333 40.078 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.4086243 0.0000000 0.0000000 0.0000000 6.4086243 0.0000000 0.0000000 0.0000000 8.1098468 -------------------------- Born effective charges -------------------------- 1 N -2.9666774 -0.2358221 -0.0000000 0.2358221 -2.9666774 0.0000000 0.0000000 0.0000000 -3.2702568 2 N -2.9666774 0.2358221 -0.0000000 -0.2358221 -2.9666774 0.0000000 0.0000000 0.0000000 -3.2702568 3 N -2.9666774 -0.2358221 -0.0000000 0.2358221 -2.9666774 0.0000000 0.0000000 0.0000000 -3.2702568 4 N -2.9666774 0.2358221 -0.0000000 -0.2358221 -2.9666774 0.0000000 0.0000000 0.0000000 -3.2702568 5 Ca 1.9276154 -0.0868961 0.2710792 -0.0868961 2.0279544 0.1565076 0.1523529 0.0879610 2.1801712 6 Ca 1.9276154 0.0868961 -0.2710792 0.0868961 2.0279544 0.1565076 -0.1523529 0.0879610 2.1801712 7 Ca 2.0781239 -0.0000000 -0.0000000 0.0000000 1.8774459 -0.3130153 0.0000000 -0.1759220 2.1801712 8 Ca 1.9276154 0.0868961 -0.2710792 0.0868961 2.0279544 0.1565076 -0.1523529 0.0879610 2.1801712 9 Ca 1.9276154 -0.0868961 0.2710792 -0.0868961 2.0279544 0.1565076 0.1523529 0.0879610 2.1801712 10 Ca 2.0781239 -0.0000000 -0.0000000 0.0000000 1.8774459 -0.3130153 0.0000000 -0.1759220 2.1801712 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 360/360 Permutation basis: 7392/7392 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 501 Number of blocks in projector: 256 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 236 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 192 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 73 Use standard eigh solver. Tree of FC basis block matrices: - (501, 493), data: False |-- (73, 71), data: True |-- (192, 190), data: True |-- (236, 232), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.014 Solver_block: 100 / 160 - Time: 0.310 Solver_block: 160 / 160 - Time: 0.199 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.525 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xy) 0.00000000 (xy) Permutation basis: 360/360 Permutation basis: 7392/7392 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 501 Number of blocks in projector: 256 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 236 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 192 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 73 Use standard eigh solver. Tree of FC basis block matrices: - (501, 493), data: False |-- (73, 71), data: True |-- (192, 190), data: True |-- (236, 232), 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 18:42:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:42:58]------------------------- Compiled with OpenMP support (max 32 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 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.057195496488716 1.765072642863068 5.477453563333327 b -3.057195496488709 1.765072642863068 5.477453563333327 c 0.000000000000003 -3.530145285726141 5.477453563333327 Atomic positions (fractional): 1 N 0.85348805928288 0.85348805928289 0.85348805928288 14.007 2 N 0.64651194071712 0.64651194071712 0.64651194071712 14.007 3 N 0.14651194071712 0.14651194071712 0.14651194071712 14.007 4 N 0.35348805928288 0.35348805928289 0.35348805928288 14.007 5 Ca 0.75000000000000 0.45049624913403 0.04950375086597 40.078 6 Ca 0.04950375086597 0.75000000000000 0.45049624913403 40.078 7 Ca 0.45049624913403 0.04950375086598 0.75000000000000 40.078 8 Ca 0.95049624913403 0.25000000000000 0.54950375086597 40.078 9 Ca 0.25000000000000 0.54950375086598 0.95049624913403 40.078 10 Ca 0.54950375086597 0.95049624913403 0.25000000000000 40.078 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.228781985954850 0.000000000000000 0.000000000000000 b -6.114390992977424 10.590435857178418 0.000000000000000 c 0.000000000000000 0.000000000000000 16.432360689999999 Atomic positions (fractional): 1 N 0.00000000000000 0.00000000000000 0.85348805928288 14.007 > 1 2 N 0.50000000000000 0.00000000000000 0.85348805928288 14.007 > 1 3 N 0.00000000000000 0.50000000000000 0.85348805928288 14.007 > 1 4 N 0.50000000000000 0.50000000000000 0.85348805928288 14.007 > 1 5 N 0.33333333333333 0.16666666666667 0.97984527405045 14.007 > 5 6 N 0.83333333333333 0.16666666666667 0.97984527405045 14.007 > 5 7 N 0.33333333333333 0.66666666666667 0.97984527405045 14.007 > 5 8 N 0.83333333333333 0.66666666666667 0.97984527405045 14.007 > 5 9 N 0.16666666666667 0.33333333333333 0.81317860738378 14.007 > 9 10 N 0.66666666666667 0.33333333333333 0.81317860738378 14.007 > 9 11 N 0.16666666666667 0.83333333333333 0.81317860738378 14.007 > 9 12 N 0.66666666666667 0.83333333333333 0.81317860738378 14.007 > 9 13 N 0.33333333333333 0.16666666666667 0.68682139261622 14.007 > 13 14 N 0.83333333333333 0.16666666666667 0.68682139261622 14.007 > 13 15 N 0.33333333333333 0.66666666666667 0.68682139261622 14.007 > 13 16 N 0.83333333333333 0.66666666666667 0.68682139261622 14.007 > 13 17 N 0.33333333333333 0.16666666666667 0.18682139261622 14.007 > 1 18 N 0.83333333333333 0.16666666666667 0.18682139261622 14.007 > 1 19 N 0.33333333333333 0.66666666666667 0.18682139261622 14.007 > 1 20 N 0.83333333333333 0.66666666666667 0.18682139261622 14.007 > 1 21 N 0.16666666666667 0.33333333333333 0.31317860738378 14.007 > 5 22 N 0.66666666666667 0.33333333333333 0.31317860738378 14.007 > 5 23 N 0.16666666666667 0.83333333333333 0.31317860738378 14.007 > 5 24 N 0.66666666666667 0.83333333333333 0.31317860738378 14.007 > 5 25 N 0.00000000000000 0.00000000000000 0.14651194071712 14.007 > 9 26 N 0.50000000000000 0.00000000000000 0.14651194071712 14.007 > 9 27 N 0.00000000000000 0.50000000000000 0.14651194071712 14.007 > 9 28 N 0.50000000000000 0.50000000000000 0.14651194071712 14.007 > 9 29 N 0.16666666666667 0.33333333333333 0.02015472594955 14.007 > 13 30 N 0.66666666666667 0.33333333333333 0.02015472594955 14.007 > 13 31 N 0.16666666666667 0.83333333333333 0.02015472594955 14.007 > 13 32 N 0.66666666666667 0.83333333333333 0.02015472594955 14.007 > 13 33 N 0.16666666666667 0.33333333333333 0.52015472594955 14.007 > 1 34 N 0.66666666666667 0.33333333333333 0.52015472594955 14.007 > 1 35 N 0.16666666666667 0.83333333333333 0.52015472594955 14.007 > 1 36 N 0.66666666666667 0.83333333333333 0.52015472594955 14.007 > 1 37 N 0.00000000000000 0.00000000000000 0.64651194071712 14.007 > 5 38 N 0.50000000000000 0.00000000000000 0.64651194071712 14.007 > 5 39 N 0.00000000000000 0.50000000000000 0.64651194071712 14.007 > 5 40 N 0.50000000000000 0.50000000000000 0.64651194071712 14.007 > 5 41 N 0.33333333333333 0.16666666666667 0.47984527405045 14.007 > 9 42 N 0.83333333333333 0.16666666666667 0.47984527405045 14.007 > 9 43 N 0.33333333333333 0.66666666666667 0.47984527405045 14.007 > 9 44 N 0.83333333333333 0.66666666666667 0.47984527405045 14.007 > 9 45 N 0.00000000000000 0.00000000000000 0.35348805928288 14.007 > 13 46 N 0.50000000000000 0.00000000000000 0.35348805928288 14.007 > 13 47 N 0.00000000000000 0.50000000000000 0.35348805928288 14.007 > 13 48 N 0.50000000000000 0.50000000000000 0.35348805928288 14.007 > 13 49 Ca 0.00000000000000 0.35024812456701 0.75000000000000 40.078 > 49 50 Ca 0.50000000000000 0.35024812456701 0.75000000000000 40.078 > 49 51 Ca 0.00000000000000 0.85024812456701 0.75000000000000 40.078 > 49 52 Ca 0.50000000000000 0.85024812456701 0.75000000000000 40.078 > 49 53 Ca 0.14975187543299 0.14975187543299 0.75000000000000 40.078 > 53 54 Ca 0.64975187543299 0.14975187543299 0.75000000000000 40.078 > 53 55 Ca 0.14975187543299 0.64975187543299 0.75000000000000 40.078 > 53 56 Ca 0.64975187543299 0.64975187543299 0.75000000000000 40.078 > 53 57 Ca 0.35024812456701 0.00000000000000 0.75000000000000 40.078 > 57 58 Ca 0.85024812456701 0.00000000000000 0.75000000000000 40.078 > 57 59 Ca 0.35024812456701 0.50000000000000 0.75000000000000 40.078 > 57 60 Ca 0.85024812456701 0.50000000000000 0.75000000000000 40.078 > 57 61 Ca 0.01691479123368 0.18358145790035 0.91666666666667 40.078 > 61 62 Ca 0.51691479123368 0.18358145790035 0.91666666666667 40.078 > 61 63 Ca 0.01691479123368 0.68358145790035 0.91666666666667 40.078 > 61 64 Ca 0.51691479123368 0.68358145790035 0.91666666666667 40.078 > 61 65 Ca 0.16666666666667 0.48308520876632 0.91666666666667 40.078 > 65 66 Ca 0.66666666666667 0.48308520876632 0.91666666666667 40.078 > 65 67 Ca 0.16666666666667 0.98308520876632 0.91666666666667 40.078 > 65 68 Ca 0.66666666666667 0.98308520876632 0.91666666666667 40.078 > 65 69 Ca 0.31641854209965 0.33333333333333 0.91666666666667 40.078 > 69 70 Ca 0.81641854209965 0.33333333333333 0.91666666666667 40.078 > 69 71 Ca 0.31641854209965 0.83333333333333 0.91666666666667 40.078 > 69 72 Ca 0.81641854209965 0.83333333333333 0.91666666666667 40.078 > 69 73 Ca 0.33333333333333 0.01691479123368 0.08333333333333 40.078 > 49 74 Ca 0.83333333333333 0.01691479123368 0.08333333333333 40.078 > 49 75 Ca 0.33333333333333 0.51691479123368 0.08333333333333 40.078 > 49 76 Ca 0.83333333333333 0.51691479123368 0.08333333333333 40.078 > 49 77 Ca 0.48308520876632 0.31641854209965 0.08333333333333 40.078 > 53 78 Ca 0.98308520876632 0.31641854209965 0.08333333333333 40.078 > 53 79 Ca 0.48308520876632 0.81641854209965 0.08333333333333 40.078 > 53 80 Ca 0.98308520876632 0.81641854209965 0.08333333333333 40.078 > 53 81 Ca 0.18358145790035 0.16666666666667 0.08333333333333 40.078 > 57 82 Ca 0.68358145790035 0.16666666666667 0.08333333333333 40.078 > 57 83 Ca 0.18358145790035 0.66666666666667 0.08333333333333 40.078 > 57 84 Ca 0.68358145790035 0.66666666666667 0.08333333333333 40.078 > 57 85 Ca 0.35024812456701 0.35024812456701 0.25000000000000 40.078 > 61 86 Ca 0.85024812456701 0.35024812456701 0.25000000000000 40.078 > 61 87 Ca 0.35024812456701 0.85024812456701 0.25000000000000 40.078 > 61 88 Ca 0.85024812456701 0.85024812456701 0.25000000000000 40.078 > 61 89 Ca 0.00000000000000 0.14975187543299 0.25000000000000 40.078 > 65 90 Ca 0.50000000000000 0.14975187543299 0.25000000000000 40.078 > 65 91 Ca 0.00000000000000 0.64975187543299 0.25000000000000 40.078 > 65 92 Ca 0.50000000000000 0.64975187543299 0.25000000000000 40.078 > 65 93 Ca 0.14975187543299 0.00000000000000 0.25000000000000 40.078 > 69 94 Ca 0.64975187543299 0.00000000000000 0.25000000000000 40.078 > 69 95 Ca 0.14975187543299 0.50000000000000 0.25000000000000 40.078 > 69 96 Ca 0.64975187543299 0.50000000000000 0.25000000000000 40.078 > 69 97 Ca 0.16666666666667 0.18358145790035 0.41666666666667 40.078 > 49 98 Ca 0.66666666666667 0.18358145790035 0.41666666666667 40.078 > 49 99 Ca 0.16666666666667 0.68358145790035 0.41666666666667 40.078 > 49 100 Ca 0.66666666666667 0.68358145790035 0.41666666666667 40.078 > 49 101 Ca 0.31641854209965 0.48308520876632 0.41666666666667 40.078 > 53 102 Ca 0.81641854209965 0.48308520876632 0.41666666666667 40.078 > 53 103 Ca 0.31641854209965 0.98308520876632 0.41666666666667 40.078 > 53 104 Ca 0.81641854209965 0.98308520876632 0.41666666666667 40.078 > 53 105 Ca 0.01691479123368 0.33333333333333 0.41666666666667 40.078 > 57 106 Ca 0.51691479123368 0.33333333333333 0.41666666666667 40.078 > 57 107 Ca 0.01691479123368 0.83333333333333 0.41666666666667 40.078 > 57 108 Ca 0.51691479123368 0.83333333333333 0.41666666666667 40.078 > 57 109 Ca 0.18358145790035 0.01691479123368 0.58333333333333 40.078 > 61 110 Ca 0.68358145790035 0.01691479123368 0.58333333333333 40.078 > 61 111 Ca 0.18358145790035 0.51691479123368 0.58333333333333 40.078 > 61 112 Ca 0.68358145790035 0.51691479123368 0.58333333333333 40.078 > 61 113 Ca 0.33333333333333 0.31641854209965 0.58333333333333 40.078 > 65 114 Ca 0.83333333333333 0.31641854209965 0.58333333333333 40.078 > 65 115 Ca 0.33333333333333 0.81641854209965 0.58333333333333 40.078 > 65 116 Ca 0.83333333333333 0.81641854209965 0.58333333333333 40.078 > 65 117 Ca 0.48308520876632 0.16666666666667 0.58333333333333 40.078 > 69 118 Ca 0.98308520876632 0.16666666666667 0.58333333333333 40.078 > 69 119 Ca 0.48308520876632 0.66666666666667 0.58333333333333 40.078 > 69 120 Ca 0.98308520876632 0.66666666666667 0.58333333333333 40.078 > 69 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.4086243 0.0000000 0.0000000 0.0000000 6.4086243 0.0000000 0.0000000 0.0000000 8.1098468 -------------------------- Born effective charges -------------------------- 1 N -2.9666774 -0.2358221 -0.0000000 0.2358221 -2.9666774 0.0000000 0.0000000 0.0000000 -3.2702568 2 N -2.9666774 0.2358221 -0.0000000 -0.2358221 -2.9666774 0.0000000 0.0000000 0.0000000 -3.2702568 3 N -2.9666774 -0.2358221 -0.0000000 0.2358221 -2.9666774 0.0000000 0.0000000 0.0000000 -3.2702568 4 N -2.9666774 0.2358221 -0.0000000 -0.2358221 -2.9666774 0.0000000 0.0000000 0.0000000 -3.2702568 5 Ca 1.9276154 -0.0868961 0.2710792 -0.0868961 2.0279544 0.1565076 0.1523529 0.0879610 2.1801712 6 Ca 1.9276154 0.0868961 -0.2710792 0.0868961 2.0279544 0.1565076 -0.1523529 0.0879610 2.1801712 7 Ca 2.0781239 -0.0000000 -0.0000000 0.0000000 1.8774459 -0.3130153 0.0000000 -0.1759220 2.1801712 8 Ca 1.9276154 0.0868961 -0.2710792 0.0868961 2.0279544 0.1565076 -0.1523529 0.0879610 2.1801712 9 Ca 1.9276154 -0.0868961 0.2710792 -0.0868961 2.0279544 0.1565076 0.1523529 0.0879610 2.1801712 10 Ca 2.0781239 -0.0000000 -0.0000000 0.0000000 1.8774459 -0.3130153 0.0000000 -0.1759220 2.1801712 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000001 (yx) 0.00000001 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:43:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:43:06]------------------------- Compiled with OpenMP support (max 32 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 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.057195496488716 1.765072642863068 5.477453563333327 b -3.057195496488709 1.765072642863068 5.477453563333327 c 0.000000000000003 -3.530145285726141 5.477453563333327 Atomic positions (fractional): 1 N 0.85348805928288 0.85348805928289 0.85348805928288 14.007 2 N 0.64651194071712 0.64651194071712 0.64651194071712 14.007 3 N 0.14651194071712 0.14651194071712 0.14651194071712 14.007 4 N 0.35348805928288 0.35348805928289 0.35348805928288 14.007 5 Ca 0.75000000000000 0.45049624913403 0.04950375086597 40.078 6 Ca 0.04950375086597 0.75000000000000 0.45049624913403 40.078 7 Ca 0.45049624913403 0.04950375086598 0.75000000000000 40.078 8 Ca 0.95049624913403 0.25000000000000 0.54950375086597 40.078 9 Ca 0.25000000000000 0.54950375086598 0.95049624913403 40.078 10 Ca 0.54950375086597 0.95049624913403 0.25000000000000 40.078 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.228781985954850 0.000000000000000 0.000000000000000 b -6.114390992977424 10.590435857178418 0.000000000000000 c 0.000000000000000 0.000000000000000 16.432360689999999 Atomic positions (fractional): 1 N 0.00000000000000 0.00000000000000 0.85348805928288 14.007 > 1 2 N 0.50000000000000 0.00000000000000 0.85348805928288 14.007 > 1 3 N 0.00000000000000 0.50000000000000 0.85348805928288 14.007 > 1 4 N 0.50000000000000 0.50000000000000 0.85348805928288 14.007 > 1 5 N 0.33333333333333 0.16666666666667 0.97984527405045 14.007 > 5 6 N 0.83333333333333 0.16666666666667 0.97984527405045 14.007 > 5 7 N 0.33333333333333 0.66666666666667 0.97984527405045 14.007 > 5 8 N 0.83333333333333 0.66666666666667 0.97984527405045 14.007 > 5 9 N 0.16666666666667 0.33333333333333 0.81317860738378 14.007 > 9 10 N 0.66666666666667 0.33333333333333 0.81317860738378 14.007 > 9 11 N 0.16666666666667 0.83333333333333 0.81317860738378 14.007 > 9 12 N 0.66666666666667 0.83333333333333 0.81317860738378 14.007 > 9 13 N 0.33333333333333 0.16666666666667 0.68682139261622 14.007 > 13 14 N 0.83333333333333 0.16666666666667 0.68682139261622 14.007 > 13 15 N 0.33333333333333 0.66666666666667 0.68682139261622 14.007 > 13 16 N 0.83333333333333 0.66666666666667 0.68682139261622 14.007 > 13 17 N 0.33333333333333 0.16666666666667 0.18682139261622 14.007 > 1 18 N 0.83333333333333 0.16666666666667 0.18682139261622 14.007 > 1 19 N 0.33333333333333 0.66666666666667 0.18682139261622 14.007 > 1 20 N 0.83333333333333 0.66666666666667 0.18682139261622 14.007 > 1 21 N 0.16666666666667 0.33333333333333 0.31317860738378 14.007 > 5 22 N 0.66666666666667 0.33333333333333 0.31317860738378 14.007 > 5 23 N 0.16666666666667 0.83333333333333 0.31317860738378 14.007 > 5 24 N 0.66666666666667 0.83333333333333 0.31317860738378 14.007 > 5 25 N 0.00000000000000 0.00000000000000 0.14651194071712 14.007 > 9 26 N 0.50000000000000 0.00000000000000 0.14651194071712 14.007 > 9 27 N 0.00000000000000 0.50000000000000 0.14651194071712 14.007 > 9 28 N 0.50000000000000 0.50000000000000 0.14651194071712 14.007 > 9 29 N 0.16666666666667 0.33333333333333 0.02015472594955 14.007 > 13 30 N 0.66666666666667 0.33333333333333 0.02015472594955 14.007 > 13 31 N 0.16666666666667 0.83333333333333 0.02015472594955 14.007 > 13 32 N 0.66666666666667 0.83333333333333 0.02015472594955 14.007 > 13 33 N 0.16666666666667 0.33333333333333 0.52015472594955 14.007 > 1 34 N 0.66666666666667 0.33333333333333 0.52015472594955 14.007 > 1 35 N 0.16666666666667 0.83333333333333 0.52015472594955 14.007 > 1 36 N 0.66666666666667 0.83333333333333 0.52015472594955 14.007 > 1 37 N 0.00000000000000 0.00000000000000 0.64651194071712 14.007 > 5 38 N 0.50000000000000 0.00000000000000 0.64651194071712 14.007 > 5 39 N 0.00000000000000 0.50000000000000 0.64651194071712 14.007 > 5 40 N 0.50000000000000 0.50000000000000 0.64651194071712 14.007 > 5 41 N 0.33333333333333 0.16666666666667 0.47984527405045 14.007 > 9 42 N 0.83333333333333 0.16666666666667 0.47984527405045 14.007 > 9 43 N 0.33333333333333 0.66666666666667 0.47984527405045 14.007 > 9 44 N 0.83333333333333 0.66666666666667 0.47984527405045 14.007 > 9 45 N 0.00000000000000 0.00000000000000 0.35348805928288 14.007 > 13 46 N 0.50000000000000 0.00000000000000 0.35348805928288 14.007 > 13 47 N 0.00000000000000 0.50000000000000 0.35348805928288 14.007 > 13 48 N 0.50000000000000 0.50000000000000 0.35348805928288 14.007 > 13 49 Ca 0.00000000000000 0.35024812456701 0.75000000000000 40.078 > 49 50 Ca 0.50000000000000 0.35024812456701 0.75000000000000 40.078 > 49 51 Ca 0.00000000000000 0.85024812456701 0.75000000000000 40.078 > 49 52 Ca 0.50000000000000 0.85024812456701 0.75000000000000 40.078 > 49 53 Ca 0.14975187543299 0.14975187543299 0.75000000000000 40.078 > 53 54 Ca 0.64975187543299 0.14975187543299 0.75000000000000 40.078 > 53 55 Ca 0.14975187543299 0.64975187543299 0.75000000000000 40.078 > 53 56 Ca 0.64975187543299 0.64975187543299 0.75000000000000 40.078 > 53 57 Ca 0.35024812456701 0.00000000000000 0.75000000000000 40.078 > 57 58 Ca 0.85024812456701 0.00000000000000 0.75000000000000 40.078 > 57 59 Ca 0.35024812456701 0.50000000000000 0.75000000000000 40.078 > 57 60 Ca 0.85024812456701 0.50000000000000 0.75000000000000 40.078 > 57 61 Ca 0.01691479123368 0.18358145790035 0.91666666666667 40.078 > 61 62 Ca 0.51691479123368 0.18358145790035 0.91666666666667 40.078 > 61 63 Ca 0.01691479123368 0.68358145790035 0.91666666666667 40.078 > 61 64 Ca 0.51691479123368 0.68358145790035 0.91666666666667 40.078 > 61 65 Ca 0.16666666666667 0.48308520876632 0.91666666666667 40.078 > 65 66 Ca 0.66666666666667 0.48308520876632 0.91666666666667 40.078 > 65 67 Ca 0.16666666666667 0.98308520876632 0.91666666666667 40.078 > 65 68 Ca 0.66666666666667 0.98308520876632 0.91666666666667 40.078 > 65 69 Ca 0.31641854209965 0.33333333333333 0.91666666666667 40.078 > 69 70 Ca 0.81641854209965 0.33333333333333 0.91666666666667 40.078 > 69 71 Ca 0.31641854209965 0.83333333333333 0.91666666666667 40.078 > 69 72 Ca 0.81641854209965 0.83333333333333 0.91666666666667 40.078 > 69 73 Ca 0.33333333333333 0.01691479123368 0.08333333333333 40.078 > 49 74 Ca 0.83333333333333 0.01691479123368 0.08333333333333 40.078 > 49 75 Ca 0.33333333333333 0.51691479123368 0.08333333333333 40.078 > 49 76 Ca 0.83333333333333 0.51691479123368 0.08333333333333 40.078 > 49 77 Ca 0.48308520876632 0.31641854209965 0.08333333333333 40.078 > 53 78 Ca 0.98308520876632 0.31641854209965 0.08333333333333 40.078 > 53 79 Ca 0.48308520876632 0.81641854209965 0.08333333333333 40.078 > 53 80 Ca 0.98308520876632 0.81641854209965 0.08333333333333 40.078 > 53 81 Ca 0.18358145790035 0.16666666666667 0.08333333333333 40.078 > 57 82 Ca 0.68358145790035 0.16666666666667 0.08333333333333 40.078 > 57 83 Ca 0.18358145790035 0.66666666666667 0.08333333333333 40.078 > 57 84 Ca 0.68358145790035 0.66666666666667 0.08333333333333 40.078 > 57 85 Ca 0.35024812456701 0.35024812456701 0.25000000000000 40.078 > 61 86 Ca 0.85024812456701 0.35024812456701 0.25000000000000 40.078 > 61 87 Ca 0.35024812456701 0.85024812456701 0.25000000000000 40.078 > 61 88 Ca 0.85024812456701 0.85024812456701 0.25000000000000 40.078 > 61 89 Ca 0.00000000000000 0.14975187543299 0.25000000000000 40.078 > 65 90 Ca 0.50000000000000 0.14975187543299 0.25000000000000 40.078 > 65 91 Ca 0.00000000000000 0.64975187543299 0.25000000000000 40.078 > 65 92 Ca 0.50000000000000 0.64975187543299 0.25000000000000 40.078 > 65 93 Ca 0.14975187543299 0.00000000000000 0.25000000000000 40.078 > 69 94 Ca 0.64975187543299 0.00000000000000 0.25000000000000 40.078 > 69 95 Ca 0.14975187543299 0.50000000000000 0.25000000000000 40.078 > 69 96 Ca 0.64975187543299 0.50000000000000 0.25000000000000 40.078 > 69 97 Ca 0.16666666666667 0.18358145790035 0.41666666666667 40.078 > 49 98 Ca 0.66666666666667 0.18358145790035 0.41666666666667 40.078 > 49 99 Ca 0.16666666666667 0.68358145790035 0.41666666666667 40.078 > 49 100 Ca 0.66666666666667 0.68358145790035 0.41666666666667 40.078 > 49 101 Ca 0.31641854209965 0.48308520876632 0.41666666666667 40.078 > 53 102 Ca 0.81641854209965 0.48308520876632 0.41666666666667 40.078 > 53 103 Ca 0.31641854209965 0.98308520876632 0.41666666666667 40.078 > 53 104 Ca 0.81641854209965 0.98308520876632 0.41666666666667 40.078 > 53 105 Ca 0.01691479123368 0.33333333333333 0.41666666666667 40.078 > 57 106 Ca 0.51691479123368 0.33333333333333 0.41666666666667 40.078 > 57 107 Ca 0.01691479123368 0.83333333333333 0.41666666666667 40.078 > 57 108 Ca 0.51691479123368 0.83333333333333 0.41666666666667 40.078 > 57 109 Ca 0.18358145790035 0.01691479123368 0.58333333333333 40.078 > 61 110 Ca 0.68358145790035 0.01691479123368 0.58333333333333 40.078 > 61 111 Ca 0.18358145790035 0.51691479123368 0.58333333333333 40.078 > 61 112 Ca 0.68358145790035 0.51691479123368 0.58333333333333 40.078 > 61 113 Ca 0.33333333333333 0.31641854209965 0.58333333333333 40.078 > 65 114 Ca 0.83333333333333 0.31641854209965 0.58333333333333 40.078 > 65 115 Ca 0.33333333333333 0.81641854209965 0.58333333333333 40.078 > 65 116 Ca 0.83333333333333 0.81641854209965 0.58333333333333 40.078 > 65 117 Ca 0.48308520876632 0.16666666666667 0.58333333333333 40.078 > 69 118 Ca 0.98308520876632 0.16666666666667 0.58333333333333 40.078 > 69 119 Ca 0.48308520876632 0.66666666666667 0.58333333333333 40.078 > 69 120 Ca 0.98308520876632 0.66666666666667 0.58333333333333 40.078 > 69 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.4086243 0.0000000 0.0000000 0.0000000 6.4086243 0.0000000 0.0000000 0.0000000 8.1098468 -------------------------- Born effective charges -------------------------- 1 N -2.9666774 -0.2358221 -0.0000000 0.2358221 -2.9666774 0.0000000 0.0000000 0.0000000 -3.2702568 2 N -2.9666774 0.2358221 -0.0000000 -0.2358221 -2.9666774 0.0000000 0.0000000 0.0000000 -3.2702568 3 N -2.9666774 -0.2358221 -0.0000000 0.2358221 -2.9666774 0.0000000 0.0000000 0.0000000 -3.2702568 4 N -2.9666774 0.2358221 -0.0000000 -0.2358221 -2.9666774 0.0000000 0.0000000 0.0000000 -3.2702568 5 Ca 1.9276154 -0.0868961 0.2710792 -0.0868961 2.0279544 0.1565076 0.1523529 0.0879610 2.1801712 6 Ca 1.9276154 0.0868961 -0.2710792 0.0868961 2.0279544 0.1565076 -0.1523529 0.0879610 2.1801712 7 Ca 2.0781239 -0.0000000 -0.0000000 0.0000000 1.8774459 -0.3130153 0.0000000 -0.1759220 2.1801712 8 Ca 1.9276154 0.0868961 -0.2710792 0.0868961 2.0279544 0.1565076 -0.1523529 0.0879610 2.1801712 9 Ca 1.9276154 -0.0868961 0.2710792 -0.0868961 2.0279544 0.1565076 0.1523529 0.0879610 2.1801712 10 Ca 2.0781239 -0.0000000 -0.0000000 0.0000000 1.8774459 -0.3130153 0.0000000 -0.1759220 2.1801712 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: 0.00000000 (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 ... [ 10 10 10 ] 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: 297, Lambda: 0.20 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/116) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 116 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 4.458 ( 0.000 0.000 0.000) 0.000 4.458 ( 0.000 0.000 0.000) 0.000 5.197 ( 0.000 0.000 0.000) 0.000 5.361 ( 0.000 0.000 0.000) 0.000 5.361 ( 0.000 0.000 0.000) 0.000 5.573 ( 0.000 0.000 0.000) 0.000 5.573 ( 0.000 0.000 0.000) 0.000 6.270 ( 0.000 0.000 0.000) 0.000 7.684 ( 0.000 0.000 0.000) 0.000 7.852 ( 0.000 0.000 0.000) 0.000 7.852 ( 0.000 0.000 0.000) 0.000 8.193 ( 0.000 0.000 0.000) 0.000 8.457 ( 0.000 0.000 0.000) 0.000 8.619 ( 0.000 0.000 0.000) 0.000 8.619 ( 0.000 0.000 0.000) 0.000 8.708 ( 0.000 0.000 0.000) 0.000 9.556 ( 0.000 0.000 0.000) 0.000 9.556 ( 0.000 0.000 0.000) 0.000 9.933 ( 0.000 0.000 0.000) 0.000 10.010 ( 0.000 0.000 0.000) 0.000 10.685 ( 0.000 0.000 0.000) 0.000 10.685 ( 0.000 0.000 0.000) 0.000 10.890 ( 0.000 0.000 0.000) 0.000 10.890 ( 0.000 0.000 0.000) 0.000 12.711 ( 0.000 0.000 0.000) 0.000 12.711 ( 0.000 0.000 0.000) 0.000 12.977 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/116) ======================= q-point: ( 0.10 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.664 ( 29.242 16.883 6.245) 34.339 0.726 ( 29.580 17.078 11.863) 36.157 1.419 ( 58.093 33.540 21.405) 70.413 4.433 ( -1.836 -1.060 -3.351) 3.965 4.440 ( -1.391 -0.803 0.325) 1.639 5.112 ( -12.369 -7.141 7.749) 16.249 5.275 ( -5.793 -3.345 -6.788) 9.530 5.447 ( 3.890 2.246 8.157) 9.312 5.618 ( 2.672 1.543 3.590) 4.733 5.624 ( 4.700 2.714 -1.220) 5.563 6.077 ( -14.625 -8.444 -4.965) 17.603 7.399 ( -19.149 -11.056 1.420) 22.157 7.803 ( -3.012 -1.739 -4.302) 5.532 8.014 ( 6.712 3.875 0.907) 7.803 8.111 ( -19.894 -11.486 -2.722) 23.133 8.270 ( 3.289 1.899 1.871) 4.234 8.499 ( -9.516 -5.494 10.827) 15.426 8.725 ( 4.278 2.470 -6.266) 7.979 8.960 ( 1.640 0.947 26.983) 27.050 9.616 ( 3.289 1.899 2.938) 4.802 9.914 ( -2.861 -1.652 1.587) 3.665 9.948 ( -3.623 -2.092 -6.531) 7.756 10.284 ( -6.184 -3.570 11.153) 13.243 10.597 ( -4.735 -2.734 -3.620) 6.557 10.756 ( 8.769 5.063 -12.089) 15.769 11.075 ( 10.041 5.797 14.574) 18.623 12.530 ( -12.966 -7.486 6.901) 16.486 12.704 ( 2.097 1.211 -10.083) 10.370 13.191 ( 13.031 7.524 3.906) 15.546 14.879 ( 9.232 5.330 -34.797) 36.393 ======================= Grid point 2 (3/116) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.356 ( 30.499 17.609 6.702) 35.849 1.423 ( 27.782 16.040 10.472) 33.745 2.767 ( 53.645 30.972 17.734) 64.432 4.299 ( -9.054 -5.227 -6.124) 12.116 4.426 ( -0.434 -0.250 4.090) 4.120 4.815 ( -16.908 -9.762 2.819) 19.726 5.039 ( -9.220 -5.323 -13.529) 17.216 5.623 ( 6.935 4.004 8.245) 11.494 5.669 ( -15.343 -8.858 -3.073) 17.981 5.723 ( 2.952 1.705 11.655) 12.143 5.763 ( 6.611 3.817 -5.296) 9.290 6.920 ( -25.571 -14.764 2.028) 29.597 7.607 ( -17.318 -9.998 -8.947) 21.907 7.694 ( -10.898 -6.292 2.339) 12.799 8.064 ( -2.019 -1.166 -3.196) 3.956 8.323 ( -0.337 -0.194 -2.404) 2.435 8.433 ( -3.073 -1.774 15.705) 16.101 8.733 ( 2.556 1.476 -11.047) 11.434 9.147 ( 2.333 1.347 17.894) 18.095 9.664 ( -1.670 -0.964 -1.954) 2.745 9.815 ( -2.392 -1.381 -5.981) 6.587 9.828 ( -4.984 -2.877 2.246) 6.178 10.248 ( -2.449 -1.414 5.234) 5.949 10.459 ( -6.044 -3.489 -3.270) 7.707 10.904 ( 13.668 7.891 -18.759) 24.515 11.436 ( 11.746 6.782 21.689) 25.581 12.297 ( -13.745 -7.936 12.904) 20.455 12.671 ( 2.585 1.493 -18.263) 18.505 13.522 ( 13.735 7.930 7.296) 17.458 14.857 ( 3.674 2.121 -19.280) 19.741 ======================= Grid point 3 (4/116) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.048 ( 23.643 13.650 8.667) 28.643 2.058 ( 29.285 16.908 6.595) 34.452 3.846 ( 30.106 17.381 4.181) 35.013 3.946 ( -17.596 -10.159 -7.881) 21.793 4.421 ( -9.341 -5.393 2.034) 10.976 4.613 ( 10.189 5.883 16.524) 20.285 4.786 ( -4.253 -2.455 -17.351) 18.032 5.323 ( -14.155 -8.173 0.761) 16.363 5.791 ( 5.935 3.426 -1.905) 7.112 5.919 ( 9.413 5.435 -8.480) 13.786 5.923 ( 3.881 2.241 27.636) 27.998 6.329 ( -28.160 -16.258 2.034) 32.580 7.168 ( -17.901 -10.335 -3.238) 20.922 7.450 ( -12.224 -7.057 -5.532) 15.160 7.944 ( -5.322 -3.073 -4.461) 7.593 8.194 ( -8.235 -4.755 -7.571) 12.155 8.514 ( -0.080 -0.046 18.031) 18.032 8.735 ( 4.478 2.586 -13.645) 14.592 9.260 ( -1.489 -0.860 15.535) 15.630 9.505 ( -6.563 -3.789 -8.992) 11.759 9.776 ( 0.005 0.003 0.774) 0.774 9.823 ( 2.173 1.255 1.568) 2.959 10.205 ( -3.738 -2.158 1.730) 4.650 10.297 ( -6.796 -3.923 -3.300) 8.513 11.125 ( 17.579 10.149 -21.618) 29.654 11.806 ( 8.454 4.881 24.094) 25.997 12.089 ( -14.014 -8.091 18.464) 24.551 12.593 ( 1.979 1.143 -23.568) 23.679 13.867 ( 13.099 7.563 9.344) 17.779 14.796 ( 0.002 0.001 -14.588) 14.588 ======================= Grid point 4 (5/116) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.530 ( 15.549 8.977 6.420) 19.068 2.634 ( 17.382 10.035 4.412) 20.550 3.592 ( -7.157 -4.132 -5.504) 9.929 3.874 ( -11.639 -6.720 -4.188) 14.077 4.420 ( 3.446 1.989 6.651) 7.750 4.637 ( -0.158 -0.091 -17.311) 17.312 5.081 ( -7.919 -4.572 3.245) 9.703 5.351 ( 31.728 18.318 17.015) 40.395 5.627 ( -20.080 -11.593 -0.066) 23.186 5.953 ( 2.235 1.290 3.527) 4.370 6.033 ( 5.411 3.124 -9.566) 11.425 6.275 ( 7.622 4.401 29.442) 30.729 6.771 ( -18.434 -10.643 -2.593) 21.443 7.084 ( -14.933 -8.622 -16.248) 23.692 7.814 ( -3.748 -2.164 -3.546) 5.595 7.932 ( -9.388 -5.420 -7.840) 13.378 8.624 ( -0.200 -0.115 18.100) 18.102 8.746 ( 4.114 2.375 -15.175) 15.901 9.281 ( -3.421 -1.975 11.151) 11.830 9.340 ( -3.346 -1.932 -7.208) 8.178 9.832 ( 4.126 2.382 0.955) 4.859 9.894 ( 2.804 1.619 3.322) 4.639 10.114 ( -4.374 -2.525 -1.184) 5.187 10.129 ( -6.529 -3.770 -3.299) 8.230 11.389 ( 18.238 10.530 -21.627) 30.187 11.866 ( -14.142 -8.165 17.788) 24.146 12.119 ( 2.887 1.667 28.468) 28.662 12.475 ( 1.177 0.680 -26.210) 26.246 14.195 ( 11.142 6.433 10.477) 16.592 14.672 ( -3.928 -2.268 -12.468) 13.267 ======================= Grid point 5 (6/116) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.773 ( -3.696 -2.134 -2.010) 4.717 2.773 ( 3.696 2.134 2.010) 4.717 3.627 ( -8.568 -4.947 -0.811) 9.927 3.627 ( 8.568 4.947 0.811) 9.927 4.538 ( -1.609 -0.929 -12.177) 12.318 4.538 ( 1.609 0.929 12.177) 12.318 5.123 ( -12.422 -7.172 -1.804) 14.457 5.123 ( 12.422 7.172 1.804) 14.457 6.031 ( -0.597 -0.345 -7.017) 7.051 6.031 ( 0.597 0.345 7.017) 7.051 6.225 ( -30.943 -17.865 -5.446) 36.143 6.225 ( 30.943 17.865 5.446) 36.143 6.655 ( -10.274 -5.931 -30.182) 32.429 6.655 ( 10.274 5.931 30.182) 32.429 7.774 ( -2.026 -1.170 -0.389) 2.372 7.774 ( 2.026 1.170 0.389) 2.372 8.713 ( 1.774 1.024 -17.108) 17.230 8.713 ( -1.774 -1.024 17.108) 17.230 9.277 ( 1.302 0.752 -7.238) 7.392 9.277 ( -1.302 -0.752 7.238) 7.392 9.939 ( -3.582 -2.068 0.535) 4.171 9.939 ( 3.582 2.068 -0.535) 4.171 10.024 ( -1.539 -0.889 -0.308) 1.804 10.024 ( 1.539 0.889 0.308) 1.804 11.644 ( 16.698 9.641 -20.325) 28.016 11.644 ( -16.698 -9.641 20.325) 28.016 12.323 ( -0.308 -0.178 -27.387) 27.389 12.323 ( 0.308 0.178 27.387) 27.389 14.471 ( -7.891 -4.556 -11.322) 14.533 14.471 ( 7.891 4.556 11.322) 14.533 ======================= Grid point 12 (7/116) ======================= q-point: ( 0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.876 ( -0.000 29.919 24.920) 38.938 0.888 ( -0.000 32.639 20.278) 38.425 1.485 ( -0.000 57.343 30.510) 64.955 4.401 ( 0.000 -2.652 -5.318) 5.942 4.459 ( -0.000 0.563 0.341) 0.658 5.168 ( -0.000 -16.738 7.792) 18.462 5.310 ( 0.000 -2.122 -4.955) 5.390 5.429 ( -0.000 0.908 6.746) 6.807 5.592 ( -0.000 0.926 -0.041) 0.927 5.647 ( -0.000 4.691 3.203) 5.680 6.038 ( 0.000 -14.866 -8.604) 17.176 7.394 ( 0.000 -22.722 0.685) 22.732 7.809 ( 0.000 -6.026 -2.897) 6.686 7.968 ( 0.000 5.685 -2.921) 6.392 8.147 ( 0.000 -15.755 0.127) 15.755 8.297 ( -0.000 1.959 5.086) 5.450 8.553 ( 0.000 -1.300 -9.400) 9.489 8.799 ( -0.000 9.146 0.931) 9.193 9.071 ( -0.000 -21.947 41.878) 47.281 9.605 ( -0.000 3.071 2.332) 3.856 9.885 ( 0.000 -4.323 -13.096) 13.791 9.926 ( -0.000 -1.719 0.998) 1.988 10.235 ( -0.000 -12.091 4.696) 12.971 10.649 ( -0.000 -4.869 1.491) 5.092 10.852 ( 0.000 1.959 -9.052) 9.262 11.053 ( -0.000 16.879 20.301) 26.401 12.413 ( 0.000 -19.090 -6.620) 20.206 12.839 ( -0.000 9.386 4.689) 10.492 13.157 ( -0.000 10.588 0.837) 10.621 14.640 ( 0.000 25.562 -40.934) 48.260 ======================= Grid point 13 (8/116) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.305 ( 5.910 27.438 21.610) 35.423 1.416 ( 12.625 28.453 16.886) 35.413 2.535 ( 35.098 47.818 24.191) 64.060 4.294 ( -4.157 -6.074 -6.510) 9.826 4.478 ( 0.037 2.076 3.124) 3.751 4.953 ( -11.023 -14.796 5.045) 19.128 5.116 ( -12.714 -4.695 -7.826) 15.650 5.529 ( 6.444 -1.818 -1.828) 6.941 5.649 ( 3.567 -3.529 1.269) 5.175 5.715 ( 1.568 2.119 -5.196) 5.827 5.829 ( -3.329 -2.968 9.064) 10.102 7.048 ( -13.631 -26.517 1.860) 29.873 7.633 ( -6.394 -11.517 -9.477) 16.228 7.851 ( -12.141 -10.759 2.480) 16.411 8.032 ( -0.064 -1.516 -3.427) 3.748 8.377 ( 0.748 5.746 3.437) 6.737 8.496 ( 3.183 -4.710 -2.229) 6.107 8.749 ( -11.273 3.471 2.885) 12.143 9.171 ( 4.232 -5.892 19.881) 21.163 9.683 ( -0.425 1.430 -0.566) 1.596 9.733 ( 1.030 -5.328 -12.307) 13.450 9.887 ( -3.190 -3.817 3.165) 5.896 10.219 ( 4.866 -6.876 1.751) 8.604 10.529 ( -7.235 -4.460 0.618) 8.521 10.779 ( -0.592 7.197 -14.142) 15.879 11.474 ( 10.663 15.732 22.257) 29.267 12.187 ( 1.313 -22.759 -5.411) 23.431 12.851 ( -11.139 14.420 -0.439) 18.226 13.399 ( 13.708 7.509 4.233) 16.193 14.684 ( 5.492 10.539 -25.401) 28.043 ======================= Grid point 14 (9/116) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.852 ( 17.808 20.551 16.744) 31.935 1.990 ( 15.878 22.253 13.258) 30.382 3.621 ( 30.653 33.231 11.258) 46.590 4.039 ( -12.503 -11.485 -5.808) 17.943 4.521 ( -3.980 -3.195 3.909) 6.428 4.701 ( -4.126 0.238 12.086) 12.773 4.790 ( -11.770 -3.519 -12.997) 17.885 5.420 ( -7.165 -12.134 -2.085) 14.245 5.643 ( 7.493 0.304 -5.049) 9.040 5.835 ( 5.301 9.528 -7.587) 13.283 6.007 ( 7.019 0.169 25.204) 26.164 6.509 ( -19.938 -29.323 2.836) 35.572 7.288 ( -13.166 -11.479 -9.297) 19.788 7.591 ( -12.051 -5.448 -1.583) 13.320 7.946 ( -2.654 -4.745 -4.772) 7.234 8.377 ( -13.832 6.661 -2.246) 15.515 8.539 ( 7.019 -4.135 -0.772) 8.183 8.627 ( -2.560 -1.410 4.260) 5.166 9.283 ( 3.226 -5.518 10.269) 12.096 9.515 ( -5.044 -4.268 -9.248) 11.366 9.768 ( 2.053 -1.010 1.923) 2.988 9.828 ( -1.586 -0.250 2.348) 2.844 10.226 ( -0.070 -4.283 0.588) 4.323 10.375 ( -6.970 -2.552 -1.897) 7.661 10.810 ( 10.408 3.568 -17.641) 20.791 11.922 ( 7.670 15.824 23.215) 29.124 11.967 ( 3.639 -26.855 -2.053) 27.178 12.780 ( -13.658 17.440 -5.157) 22.744 13.741 ( 15.737 5.784 6.621) 18.026 14.684 ( 2.617 3.687 -18.627) 19.168 ======================= Grid point 15 (10/116) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.416 ( 17.499 12.919 12.188) 24.933 2.491 ( 15.817 13.737 9.641) 23.061 3.651 ( -12.310 -10.773 -3.172) 16.663 3.983 ( -8.024 -1.805 -2.226) 8.520 4.456 ( 1.001 3.920 7.466) 8.491 4.552 ( -4.234 -0.647 -15.234) 15.825 5.104 ( 5.942 2.206 10.682) 12.421 5.262 ( 10.314 12.631 6.549) 17.573 5.694 ( -1.516 -10.040 -2.511) 10.460 5.931 ( -1.082 -1.804 -6.587) 6.915 5.957 ( -3.282 -7.864 3.069) 9.058 6.358 ( 9.081 2.953 26.811) 28.461 6.916 ( -13.493 -7.829 -10.041) 18.552 7.283 ( -19.579 -3.676 -4.729) 20.474 7.829 ( -2.775 -3.221 -4.834) 6.438 8.066 ( -19.190 0.290 -7.991) 20.789 8.593 ( 5.657 -0.595 -9.968) 11.476 8.687 ( 2.996 -3.460 13.690) 14.435 9.258 ( 0.732 -6.124 -6.800) 9.180 9.398 ( -4.752 -4.233 8.448) 10.577 9.802 ( 2.246 1.250 1.374) 2.914 9.876 ( 3.351 2.024 1.972) 4.384 10.134 ( -5.045 -4.085 -1.029) 6.572 10.231 ( -7.051 -0.850 -2.745) 7.614 10.962 ( 19.375 -1.614 -17.875) 26.411 11.763 ( 4.803 -28.894 0.481) 29.295 12.295 ( 2.826 15.122 20.006) 25.237 12.673 ( -15.632 17.624 -4.851) 24.052 14.089 ( 15.073 4.909 7.258) 17.435 14.610 ( -0.929 -0.517 -15.412) 15.448 ======================= Grid point 16 (11/116) ======================= q-point: ( 0.50 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.736 ( 6.429 2.984 6.139) 9.377 2.785 ( 1.965 1.073 3.473) 4.132 3.554 ( 6.462 2.480 5.696) 8.964 3.728 ( -11.719 -7.696 -0.503) 14.029 4.453 ( 1.633 2.020 -13.019) 13.276 4.591 ( 2.029 5.542 8.592) 10.424 5.005 ( 0.896 -8.783 -0.308) 8.834 5.203 ( -12.074 -20.315 3.665) 23.915 5.911 ( 9.358 4.035 -8.071) 13.000 5.982 ( 5.359 6.042 -7.162) 10.794 6.122 ( 17.022 21.544 13.717) 30.693 6.513 ( -11.385 -7.865 -7.218) 15.607 6.710 ( -15.373 -2.905 -4.350) 16.239 6.833 ( -12.246 4.743 20.525) 24.366 7.767 ( -0.240 1.590 -2.534) 3.001 7.794 ( -5.149 -1.290 -6.287) 8.228 8.582 ( 2.210 -0.728 -13.061) 13.267 8.786 ( 2.687 -4.827 14.836) 15.831 9.186 ( 2.451 -3.215 -9.264) 10.108 9.337 ( -3.945 -3.869 7.988) 9.713 9.881 ( 4.072 1.634 0.933) 4.486 9.940 ( -0.233 -1.668 -0.085) 1.686 10.045 ( -0.737 1.928 0.753) 2.197 10.095 ( -6.328 0.206 -2.424) 6.780 11.171 ( 23.104 -6.479 -16.303) 29.010 11.584 ( 4.911 -28.787 3.815) 29.451 12.446 ( -12.359 16.596 -9.702) 22.854 12.636 ( -7.557 14.320 21.422) 26.853 14.392 ( 10.261 1.829 1.014) 10.472 14.464 ( -2.426 -2.024 -7.340) 7.991 ======================= Grid point 17 (12/116) ======================= q-point: (-0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.669 ( -11.155 -5.156 -0.910) 12.322 2.755 ( -8.904 -5.949 0.087) 10.709 3.531 ( 1.681 -7.225 3.510) 8.206 3.824 ( 8.517 8.532 9.417) 15.297 4.422 ( -1.511 2.178 -7.943) 8.374 4.715 ( 1.584 0.767 12.773) 12.894 4.935 ( 7.000 -6.287 -5.366) 10.831 5.223 ( 18.482 0.054 3.421) 18.796 5.879 ( -23.911 -0.820 -12.596) 27.038 5.944 ( -20.295 -5.793 -6.536) 22.094 6.032 ( 1.256 -6.122 -3.247) 7.043 6.249 ( -7.804 -2.104 -15.816) 17.762 6.675 ( 12.888 19.992 5.935) 24.516 7.123 ( 5.157 8.126 20.783) 22.903 7.779 ( 5.025 1.296 -0.407) 5.206 7.897 ( 8.760 8.726 5.902) 13.701 8.500 ( 0.215 -2.192 -14.447) 14.614 8.843 ( -0.621 -6.248 14.008) 15.351 9.152 ( 3.415 -2.432 -10.840) 11.623 9.328 ( 2.147 -1.029 4.891) 5.439 9.853 ( -2.628 -2.427 -1.560) 3.903 9.926 ( -4.642 -0.249 -2.779) 5.416 10.040 ( 4.899 1.715 1.673) 5.454 10.150 ( 2.736 5.964 2.416) 6.992 11.392 ( 24.310 -8.991 -14.301) 29.603 11.424 ( 2.402 -25.727 8.060) 27.066 12.238 ( -18.618 12.289 -13.557) 26.105 12.806 ( -7.112 15.040 21.499) 27.185 14.207 ( -7.371 -7.635 -13.478) 17.155 14.662 ( 8.245 3.025 8.357) 12.123 ======================= Grid point 18 (13/116) ======================= q-point: (-0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.272 ( -25.651 -12.833 -3.055) 28.845 2.384 ( -23.033 -7.800 -2.140) 24.412 3.739 ( 19.178 1.987 6.234) 20.263 4.067 ( 1.053 5.009 6.674) 8.411 4.361 ( -1.155 -0.079 -2.112) 2.408 4.779 ( -17.769 -4.350 -6.705) 19.483 4.896 ( -9.878 -0.701 4.782) 10.997 5.195 ( 2.949 5.070 0.974) 5.946 5.685 ( 14.863 -0.895 -14.113) 20.515 5.843 ( -5.865 -8.190 -0.439) 10.083 5.916 ( 16.231 -0.185 -8.607) 18.373 6.119 ( -6.648 0.930 1.472) 6.872 7.026 ( 11.736 11.799 2.265) 16.796 7.400 ( 9.301 7.948 6.782) 13.988 7.906 ( 5.759 2.638 3.808) 7.391 8.218 ( 8.219 12.983 8.925) 17.769 8.391 ( 0.369 -2.201 -13.817) 13.996 8.820 ( -2.433 -8.364 11.395) 14.343 9.104 ( 2.992 -3.667 -13.497) 14.303 9.456 ( 8.386 2.095 5.275) 10.126 9.794 ( -2.433 -0.792 0.324) 2.579 9.830 ( -2.689 -0.996 -3.305) 4.375 10.160 ( 4.008 2.748 1.271) 5.023 10.270 ( 4.496 5.141 1.449) 6.982 11.273 ( -2.235 -19.352 12.195) 22.983 11.627 ( 23.974 -8.061 -11.993) 27.992 11.923 ( -20.248 6.857 -14.129) 25.624 12.930 ( -9.671 14.248 18.085) 24.971 13.908 ( -9.429 -9.424 -11.785) 17.794 14.839 ( 4.534 1.694 8.175) 9.501 ======================= Grid point 19 (14/116) ======================= q-point: (-0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.659 ( -30.624 -11.528 -2.878) 32.848 1.862 ( -32.206 -3.653 -1.393) 32.442 3.450 ( -59.279 -10.518 -5.825) 60.486 4.118 ( 18.204 0.743 3.117) 18.484 4.462 ( -3.255 3.834 -2.256) 5.512 4.573 ( 17.991 3.748 -1.315) 18.425 5.058 ( 6.387 4.487 13.811) 15.864 5.447 ( 14.135 1.876 1.696) 14.359 5.566 ( 0.276 -2.536 -17.847) 18.029 5.725 ( -3.798 -2.698 -0.344) 4.671 5.933 ( -11.468 -1.112 2.389) 11.767 6.471 ( 35.659 2.401 -1.019) 35.754 7.377 ( 19.350 7.808 0.310) 20.869 7.633 ( 7.942 3.950 3.420) 9.506 8.041 ( 3.888 1.870 5.520) 7.006 8.280 ( 1.761 -3.096 -10.760) 11.334 8.463 ( -2.428 11.975 3.328) 12.664 8.785 ( 1.000 -7.031 10.187) 12.418 9.009 ( 0.703 -4.663 -14.773) 15.507 9.656 ( 6.624 3.134 3.630) 8.177 9.771 ( 0.686 -0.999 1.689) 2.078 9.792 ( 1.519 -0.057 -2.305) 2.762 10.215 ( 0.588 1.214 -1.059) 1.715 10.408 ( 5.918 3.073 1.448) 6.824 11.144 ( -6.405 -9.188 14.298) 18.162 11.519 ( -19.870 0.979 -15.962) 25.506 11.910 ( 22.085 -3.718 -5.774) 23.128 12.965 ( -11.376 9.587 11.754) 18.960 13.599 ( -10.395 -7.690 -7.817) 15.110 14.946 ( 1.753 0.651 7.061) 7.304 ======================= Grid point 20 (15/116) ======================= q-point: (-0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.068 ( -32.422 0.000 0.000) 32.422 1.271 ( -36.868 0.000 0.000) 36.868 2.295 ( -68.611 0.000 0.000) 68.611 4.343 ( 8.794 -0.000 -0.000) 8.794 4.459 ( -0.224 0.000 0.000) 0.224 4.887 ( 16.798 -0.000 -0.000) 16.798 5.255 ( 6.155 -0.000 -0.000) 6.155 5.417 ( -1.781 0.000 0.000) 1.781 5.639 ( -2.913 0.000 0.000) 2.913 5.749 ( -10.196 0.000 0.000) 10.196 5.821 ( 20.426 -0.000 -0.000) 20.426 7.030 ( 29.843 -0.000 -0.000) 29.843 7.769 ( 5.061 -0.000 -0.000) 5.061 7.789 ( 24.526 -0.000 -0.000) 24.526 8.083 ( -2.293 0.000 0.000) 2.293 8.283 ( 3.787 -0.000 -0.000) 3.787 8.436 ( -4.520 0.000 0.000) 4.520 8.837 ( -0.623 0.000 0.000) 0.623 8.880 ( -3.680 0.000 0.000) 3.680 9.667 ( -4.201 0.000 0.000) 4.201 9.841 ( 5.470 -0.000 -0.000) 5.470 9.885 ( 7.382 -0.000 -0.000) 7.382 10.211 ( 0.073 -0.000 -0.000) 0.073 10.525 ( 6.005 -0.000 -0.000) 6.005 11.073 ( -6.137 0.000 0.000) 6.137 11.105 ( -20.415 0.000 0.000) 20.415 12.225 ( 20.250 -0.000 -0.000) 20.250 12.873 ( -9.570 0.000 0.000) 9.570 13.350 ( -12.318 0.000 0.000) 12.318 14.994 ( 0.568 -0.000 -0.000) 0.568 ======================= Grid point 23 (16/116) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.698 ( -0.000 27.242 18.631) 33.003 1.726 ( -0.000 28.948 22.763) 36.826 2.868 ( -0.000 52.900 22.978) 57.674 4.238 ( 0.000 -4.161 -9.567) 10.433 4.514 ( -0.000 0.047 7.703) 7.703 4.947 ( -0.000 -13.776 7.560) 15.714 5.190 ( 0.000 -3.465 -6.064) 6.984 5.324 ( 0.000 -16.149 -9.605) 18.789 5.601 ( 0.000 1.232 -1.272) 1.771 5.697 ( 0.000 5.917 -5.692) 8.210 5.891 ( -0.000 -2.430 14.707) 14.906 6.915 ( 0.000 -28.298 1.448) 28.335 7.461 ( 0.000 -21.517 -5.486) 22.206 7.923 ( -0.000 -11.471 2.978) 11.851 7.957 ( 0.000 -1.304 -4.503) 4.688 8.339 ( 0.000 -6.610 -13.116) 14.687 8.444 ( -0.000 6.792 3.018) 7.432 8.952 ( 0.000 7.742 -1.760) 7.940 9.195 ( -0.000 -10.015 27.245) 29.027 9.565 ( 0.000 -6.862 -17.970) 19.236 9.706 ( -0.000 2.019 3.748) 4.258 9.894 ( -0.000 -2.920 1.533) 3.298 10.112 ( 0.000 -4.700 -0.458) 4.722 10.528 ( -0.000 -9.485 0.668) 9.508 10.754 ( 0.000 2.718 -13.886) 14.149 11.727 ( -0.000 23.928 24.883) 34.522 11.911 ( 0.000 -21.879 -11.161) 24.561 13.118 ( -0.000 12.070 5.522) 13.273 13.330 ( -0.000 7.318 -0.257) 7.323 14.602 ( 0.000 10.251 -21.569) 23.881 ======================= Grid point 24 (17/116) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.088 ( -0.119 24.309 21.726) 32.603 2.107 ( 5.519 24.244 15.068) 29.073 3.627 ( 17.624 38.908 9.372) 43.729 4.088 ( -7.014 -4.522 -5.441) 9.963 4.551 ( -1.567 -5.268 7.276) 9.119 4.833 ( -5.675 -6.469 10.491) 13.569 4.918 ( -11.321 -0.938 -5.301) 12.536 5.256 ( 6.343 -11.707 -7.897) 15.481 5.585 ( -1.082 0.727 -2.116) 2.486 5.787 ( 5.203 8.103 -8.320) 12.726 6.013 ( 6.713 -4.270 20.881) 22.345 6.524 ( -14.193 -29.282 3.379) 32.715 7.235 ( -1.787 -16.448 -6.677) 17.842 7.688 ( -10.144 -9.606 -2.866) 14.262 7.905 ( -2.577 -3.756 -8.529) 9.669 8.284 ( 10.496 -10.931 -5.521) 16.129 8.543 ( 0.635 8.132 2.311) 8.478 8.863 ( -15.763 4.516 1.042) 16.430 9.251 ( -0.841 -5.416 5.796) 7.977 9.436 ( 2.891 -6.614 -3.481) 8.014 9.754 ( 1.096 0.283 3.341) 3.528 9.863 ( -1.592 -1.794 1.478) 2.818 10.122 ( 5.701 -3.994 -1.319) 7.085 10.404 ( -3.257 -8.219 -1.477) 8.964 10.675 ( -1.022 1.455 -14.180) 14.291 11.639 ( 1.323 -23.375 -11.272) 25.984 12.152 ( 4.264 22.908 24.929) 34.124 13.117 ( -11.387 12.400 0.476) 16.841 13.565 ( 14.890 5.419 3.235) 16.172 14.574 ( 1.843 4.744 -18.050) 18.754 ======================= Grid point 25 (18/116) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.451 ( 5.850 16.436 15.557) 23.375 2.500 ( 7.905 16.824 12.981) 22.672 3.744 ( -11.984 -7.778 -3.380) 14.681 4.083 ( -4.348 5.467 -2.278) 7.347 4.482 ( -1.478 -3.432 -1.033) 3.877 4.639 ( -8.125 2.465 2.323) 8.803 5.142 ( -1.166 -13.524 -4.893) 14.429 5.163 ( 11.318 16.731 13.204) 24.133 5.628 ( 6.407 7.306 1.399) 9.818 5.862 ( 3.654 1.942 -8.723) 9.655 5.992 ( -12.687 -21.385 8.772) 26.367 6.340 ( 11.630 -0.173 19.079) 22.345 6.966 ( -9.581 -9.618 -9.487) 16.563 7.437 ( -7.935 -6.459 -5.849) 11.785 7.768 ( -1.124 -5.037 -8.070) 9.579 8.331 ( 5.334 -11.450 0.492) 12.641 8.511 ( -18.339 8.892 -9.506) 22.489 8.688 ( -1.407 -0.010 7.387) 7.519 9.149 ( -0.817 -5.028 -9.065) 10.398 9.459 ( -0.280 -5.571 12.639) 13.815 9.789 ( 1.646 0.264 1.731) 2.403 9.863 ( 1.527 1.917 0.643) 2.533 10.149 ( 0.649 -3.079 -0.513) 3.188 10.272 ( -2.965 -5.658 -2.455) 6.843 10.611 ( 6.172 -2.526 -15.102) 16.509 11.386 ( 4.178 -25.571 -9.380) 27.556 12.551 ( 1.467 19.683 21.024) 28.837 13.040 ( -12.215 12.468 0.592) 17.464 13.895 ( 16.883 4.060 3.259) 17.668 14.516 ( 0.553 -0.019 -15.510) 15.520 ======================= Grid point 26 (19/116) ======================= q-point: ( 0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.709 ( 5.492 3.455 7.779) 10.130 2.805 ( 2.815 7.650 8.177) 11.546 3.558 ( -1.139 0.437 6.377) 6.493 3.864 ( -15.302 -8.475 -1.810) 17.586 4.407 ( 0.564 4.578 -8.861) 9.989 4.704 ( -1.161 7.394 11.149) 13.428 4.904 ( -5.338 -17.384 -6.362) 19.266 5.209 ( -6.675 -14.378 7.062) 17.354 5.779 ( 2.752 -0.915 -7.529) 8.068 5.916 ( 3.551 4.539 -6.642) 8.793 6.132 ( 18.272 25.542 10.156) 33.006 6.486 ( -3.842 -8.803 -8.159) 12.602 6.857 ( 3.561 3.126 19.852) 20.410 7.199 ( -13.215 -0.656 -1.135) 13.280 7.710 ( 3.973 -2.280 -4.663) 6.537 7.994 ( -26.421 -0.632 -4.009) 26.731 8.440 ( 7.244 -4.920 -10.096) 13.364 8.736 ( 2.072 -3.087 6.615) 7.589 9.064 ( 1.307 -2.853 -7.628) 8.248 9.433 ( -5.207 -4.737 10.578) 12.706 9.851 ( 3.368 2.171 1.430) 4.254 9.934 ( 1.856 3.078 -0.543) 3.635 10.083 ( -3.413 -1.532 -0.188) 3.746 10.167 ( -4.192 -1.755 -0.925) 4.637 10.668 ( 17.009 -7.839 -13.806) 23.267 11.193 ( 7.971 -25.552 -6.245) 27.485 12.748 ( -9.052 14.081 1.600) 16.816 13.025 ( -7.889 13.928 17.048) 23.385 14.198 ( 13.572 1.590 -3.992) 14.236 14.416 ( 0.373 -2.522 -7.699) 8.110 ======================= Grid point 27 (20/116) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.758 ( -4.887 -2.258 0.979) 5.471 2.840 ( -3.262 -1.171 4.678) 5.822 3.503 ( -10.246 -11.425 -1.322) 15.403 3.817 ( 12.193 9.625 12.205) 19.755 4.438 ( -2.705 3.589 -2.856) 5.325 4.660 ( 5.431 -11.488 -9.728) 16.003 4.801 ( -1.131 5.520 6.000) 8.231 5.106 ( 1.534 -7.072 14.037) 15.793 5.771 ( 3.493 0.991 -18.994) 19.338 5.956 ( 1.327 -2.727 -1.074) 3.217 6.204 ( -2.168 -5.105 -12.727) 13.883 6.556 ( -35.854 -1.207 -2.944) 35.995 6.740 ( 9.840 21.223 7.094) 24.445 7.321 ( -3.457 5.939 24.501) 25.446 7.679 ( 0.972 -1.725 -6.490) 6.785 7.839 ( 11.522 6.754 2.316) 13.555 8.411 ( 1.236 -3.161 -10.164) 10.716 8.779 ( 5.237 -8.562 5.049) 11.235 9.028 ( 1.499 -1.892 -6.174) 6.629 9.358 ( -4.447 -2.471 5.380) 7.405 9.889 ( -3.553 1.428 -1.411) 4.081 9.981 ( 0.819 2.699 3.226) 4.286 10.008 ( -1.116 -0.345 -3.505) 3.695 10.162 ( 1.945 2.500 2.278) 3.902 10.835 ( 22.332 -9.396 -10.623) 26.455 11.096 ( 10.096 -21.072 -2.069) 23.457 12.599 ( -17.836 8.359 -4.655) 20.240 13.192 ( -6.006 15.533 20.952) 26.764 14.127 ( -3.422 -8.228 -16.831) 19.044 14.565 ( 11.527 2.317 5.041) 12.793 ======================= Grid point 28 (21/116) ======================= q-point: (-0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.582 ( -22.768 -5.360 -0.113) 23.391 2.612 ( -12.266 -3.312 -0.247) 12.707 3.478 ( 13.775 -2.321 2.213) 14.143 4.101 ( 3.813 8.033 8.348) 12.197 4.351 ( -0.341 -5.008 -3.875) 6.341 4.813 ( 14.436 1.455 0.469) 14.517 4.887 ( 5.182 3.460 0.442) 6.247 5.236 ( 8.330 -3.513 6.218) 10.972 5.679 ( 3.102 -2.234 -17.358) 17.774 5.786 ( -43.534 -0.023 -2.904) 43.631 5.872 ( -5.497 -4.638 0.649) 7.222 6.178 ( 1.541 0.420 -1.434) 2.146 7.072 ( 0.572 12.474 6.587) 14.118 7.326 ( 5.918 -1.212 -0.499) 6.061 7.832 ( 9.682 2.474 3.080) 10.457 8.204 ( 11.578 8.340 7.642) 16.186 8.332 ( 1.402 1.789 -6.305) 6.702 8.769 ( 1.636 -10.761 0.605) 10.902 8.994 ( 0.154 -1.726 -4.029) 4.386 9.363 ( 4.957 -0.183 2.218) 5.434 9.836 ( -3.075 0.757 -0.024) 3.167 9.877 ( -5.693 -0.824 -2.040) 6.103 10.141 ( 4.521 4.882 3.100) 7.341 10.231 ( 4.225 0.315 -0.647) 4.286 11.088 ( 13.069 -8.246 -3.589) 15.864 11.098 ( 19.900 -9.730 -1.384) 22.195 12.299 ( -22.650 3.998 -3.447) 23.257 13.332 ( -9.335 14.192 16.687) 23.812 13.855 ( -5.713 -10.722 -14.344) 18.797 14.778 ( 8.801 1.295 3.252) 9.471 ======================= Grid point 29 (22/116) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.097 ( -29.736 0.000 0.000) 29.736 2.307 ( -23.822 0.000 0.000) 23.822 3.793 ( 21.866 -0.000 -0.000) 21.866 4.182 ( -24.168 0.000 0.000) 24.168 4.309 ( 13.590 -0.000 -0.000) 13.590 4.671 ( -27.690 0.000 0.000) 27.690 5.004 ( 7.418 -0.000 -0.000) 7.418 5.330 ( 7.452 -0.000 -0.000) 7.452 5.436 ( 0.044 -0.000 -0.000) 0.044 5.781 ( -4.476 0.000 0.000) 4.476 5.868 ( 27.556 -0.000 -0.000) 27.556 6.137 ( -5.584 0.000 0.000) 5.584 7.179 ( 8.529 -0.000 -0.000) 8.529 7.503 ( 11.252 -0.000 -0.000) 11.252 8.001 ( 6.949 -0.000 -0.000) 6.949 8.209 ( -1.368 0.000 0.000) 1.368 8.609 ( 13.200 -0.000 -0.000) 13.200 8.650 ( -5.225 0.000 0.000) 5.225 8.957 ( -1.421 0.000 0.000) 1.421 9.519 ( 11.288 -0.000 -0.000) 11.288 9.791 ( -3.076 0.000 0.000) 3.076 9.798 ( -2.216 0.000 0.000) 2.216 10.212 ( 0.938 -0.000 -0.000) 0.938 10.327 ( 6.460 -0.000 -0.000) 6.460 11.137 ( 3.308 -0.000 -0.000) 3.308 11.452 ( 24.079 -0.000 -0.000) 24.079 11.911 ( -24.487 0.000 0.000) 24.487 13.278 ( -13.717 0.000 0.000) 13.717 13.649 ( -5.698 0.000 0.000) 5.698 14.910 ( 5.327 -0.000 -0.000) 5.327 ======================= Grid point 34 (23/116) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.328 ( -0.000 16.698 14.583) 22.170 2.502 ( -0.000 25.345 19.639) 32.063 3.847 ( 0.000 26.853 -7.406) 27.855 4.135 ( -0.000 8.273 1.391) 8.389 4.529 ( -0.000 -15.195 5.021) 16.003 4.878 ( -0.000 -7.256 6.338) 9.635 4.969 ( 0.000 -1.466 -2.306) 2.733 5.113 ( -0.000 3.751 8.810) 9.576 5.622 ( 0.000 2.815 -1.130) 3.033 5.737 ( 0.000 4.930 -9.897) 11.057 5.995 ( -0.000 -8.553 17.330) 19.325 6.421 ( -0.000 -25.883 4.496) 26.270 7.035 ( 0.000 -14.754 -3.923) 15.267 7.664 ( 0.000 -14.611 -7.132) 16.259 7.842 ( 0.000 -3.970 -4.907) 6.312 7.984 ( 0.000 -12.967 -15.325) 20.075 8.651 ( -0.000 11.247 4.334) 12.053 9.035 ( 0.000 4.698 -6.105) 7.703 9.264 ( 0.000 -4.484 -8.554) 9.658 9.339 ( -0.000 -6.076 20.880) 21.746 9.768 ( -0.000 -1.315 4.528) 4.715 9.855 ( 0.000 -0.437 -2.949) 2.981 10.021 ( 0.000 -4.672 -0.208) 4.677 10.323 ( 0.000 -10.246 -2.626) 10.577 10.620 ( 0.000 -0.215 -12.193) 12.194 11.349 ( 0.000 -19.790 -14.610) 24.598 12.500 ( -0.000 23.730 25.720) 34.995 13.386 ( -0.000 10.208 3.003) 10.640 13.432 ( 0.000 4.249 -0.717) 4.310 14.487 ( 0.000 1.818 -16.482) 16.582 ======================= Grid point 35 (24/116) ======================= q-point: ( 0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.557 ( 3.020 8.676 10.336) 13.829 2.799 ( -4.063 22.326 17.261) 28.512 3.856 ( -8.968 1.601 -6.000) 10.908 4.199 ( -4.549 7.910 -6.622) 11.274 4.407 ( 2.448 -10.981 -1.985) 11.425 4.777 ( -2.369 -5.477 0.615) 5.998 4.990 ( -2.279 -0.585 1.756) 2.936 5.358 ( -0.387 12.975 22.683) 26.135 5.624 ( 3.094 8.753 -1.159) 9.356 5.749 ( 4.522 -1.187 -6.030) 7.630 6.044 ( -5.062 -14.041 10.758) 18.399 6.232 ( 7.529 -5.649 10.238) 13.907 6.915 ( -1.041 -9.042 -5.981) 10.891 7.371 ( -4.607 -13.908 -10.017) 17.748 7.734 ( -4.382 -1.781 -9.845) 10.923 7.930 ( 16.568 -18.094 -8.579) 25.991 8.775 ( -3.234 13.218 2.256) 13.793 8.932 ( -13.506 2.254 0.210) 13.695 9.103 ( -6.618 -3.852 -4.618) 8.942 9.464 ( 3.904 -4.420 15.210) 16.313 9.774 ( 0.631 -0.950 1.232) 1.679 9.854 ( 1.611 1.407 -2.164) 3.043 10.032 ( 6.367 -4.654 -0.065) 7.887 10.204 ( -0.522 -8.941 -3.203) 9.512 10.516 ( -2.386 -2.474 -10.512) 11.060 11.075 ( -0.910 -18.193 -13.708) 22.797 12.866 ( -0.415 19.639 22.874) 30.151 13.312 ( -9.104 7.949 0.863) 12.117 13.685 ( 14.432 4.806 0.494) 15.219 14.400 ( 1.031 -2.191 -15.075) 15.268 ======================= Grid point 36 (25/116) ======================= q-point: ( 0.50 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.704 ( 3.386 1.805 5.700) 6.871 2.995 ( -5.868 13.967 11.270) 18.882 3.661 ( -7.517 -0.999 2.363) 7.943 4.048 ( -16.132 -4.652 -1.939) 16.901 4.353 ( 4.913 2.412 -7.977) 9.674 4.720 ( 2.486 -12.931 -5.139) 14.135 4.932 ( -7.660 4.340 9.936) 13.275 5.315 ( -12.242 -5.963 12.110) 18.223 5.700 ( 0.490 -0.322 -8.066) 8.088 5.869 ( 1.622 -2.206 0.186) 2.744 6.115 ( 12.793 17.077 0.013) 21.338 6.413 ( 2.414 -1.432 -0.069) 2.808 6.874 ( 10.462 2.089 16.021) 19.248 7.232 ( 0.966 -5.969 -5.327) 8.058 7.603 ( -0.811 -1.820 -7.778) 8.029 7.996 ( 18.278 -18.950 -7.932) 27.498 8.548 ( -30.843 4.661 -4.296) 31.488 8.834 ( -7.042 3.897 6.085) 10.090 9.001 ( 0.090 -0.197 -5.223) 5.228 9.523 ( -2.136 -3.980 11.298) 12.168 9.814 ( 3.763 1.423 0.297) 4.034 9.916 ( 3.767 4.157 -1.878) 5.916 10.092 ( 1.172 -3.315 0.018) 3.516 10.142 ( 5.742 -5.495 1.590) 8.105 10.387 ( -0.828 -4.085 -10.078) 10.906 10.830 ( 2.322 -18.156 -10.965) 21.336 13.030 ( -9.203 9.928 4.872) 14.387 13.341 ( -3.359 11.873 16.308) 20.450 13.957 ( 13.998 2.935 -5.741) 15.412 14.304 ( 2.421 -5.086 -9.773) 11.280 ======================= Grid point 37 (26/116) ======================= q-point: ( 0.60 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.787 ( 2.263 -0.328 2.441) 3.345 2.952 ( -10.141 1.543 2.980) 10.681 3.657 ( -19.659 -7.000 -1.591) 20.928 3.759 ( 10.876 6.427 7.251) 14.566 4.462 ( 5.034 3.729 -7.458) 9.740 4.524 ( -6.186 -8.900 -0.863) 10.874 4.929 ( -5.417 2.843 3.514) 7.055 5.172 ( -6.132 -4.440 16.405) 18.068 5.643 ( -0.204 1.213 -14.373) 14.426 5.913 ( 2.530 1.414 -0.170) 2.903 6.087 ( -0.260 -7.592 -11.079) 13.433 6.699 ( 14.804 12.686 5.541) 20.268 7.022 ( -18.431 -0.309 -0.706) 18.447 7.362 ( 17.473 4.776 13.854) 22.805 7.685 ( 13.840 5.224 0.684) 14.809 7.942 ( -27.438 -6.356 7.453) 29.134 8.122 ( 9.849 -7.481 -19.642) 23.212 8.761 ( -5.843 -0.554 2.251) 6.286 8.986 ( -0.057 0.277 -2.297) 2.315 9.468 ( -6.503 -1.875 4.783) 8.287 9.920 ( 4.727 3.548 0.134) 5.913 9.978 ( 1.590 1.537 -3.085) 3.796 10.045 ( -4.906 -0.380 3.126) 5.829 10.191 ( -1.633 0.568 2.895) 3.372 10.391 ( 15.853 -5.793 -6.987) 18.267 10.727 ( 10.595 -13.022 -5.419) 17.640 12.900 ( -14.065 4.073 -1.233) 14.694 13.533 ( -3.289 12.684 20.865) 24.638 13.969 ( -0.001 -7.328 -18.854) 20.228 14.395 ( 12.990 0.110 1.793) 13.114 ======================= Grid point 38 (27/116) ======================= q-point: (-0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.739 ( -6.776 0.000 0.000) 6.776 2.849 ( -9.160 0.000 0.000) 9.160 3.371 ( -5.678 0.000 0.000) 5.678 4.099 ( 18.268 -0.000 -0.000) 18.268 4.284 ( -9.488 0.000 0.000) 9.488 4.586 ( 7.658 -0.000 -0.000) 7.658 4.880 ( -1.238 0.000 0.000) 1.238 5.194 ( 1.498 -0.000 -0.000) 1.498 5.577 ( 0.081 -0.000 -0.000) 0.081 5.907 ( -2.526 0.000 0.000) 2.526 6.094 ( 6.287 -0.000 -0.000) 6.287 6.522 ( -40.325 0.000 0.000) 40.325 7.047 ( 16.076 -0.000 -0.000) 16.076 7.435 ( -23.598 0.000 0.000) 23.598 7.664 ( 12.762 -0.000 -0.000) 12.762 8.071 ( 18.293 -0.000 -0.000) 18.293 8.202 ( 8.890 -0.000 -0.000) 8.890 8.694 ( -1.029 0.000 0.000) 1.029 8.978 ( 0.057 -0.000 -0.000) 0.057 9.368 ( -4.687 0.000 0.000) 4.687 9.912 ( -5.335 0.000 0.000) 5.335 9.951 ( -3.874 0.000 0.000) 3.874 10.095 ( 7.060 -0.000 -0.000) 7.060 10.175 ( -0.153 0.000 0.000) 0.153 10.659 ( 22.014 -0.000 -0.000) 22.014 10.855 ( 12.787 -0.000 -0.000) 12.787 12.648 ( -18.566 0.000 0.000) 18.566 13.664 ( -8.588 0.000 0.000) 8.588 13.752 ( -1.385 0.000 0.000) 1.385 14.620 ( 12.265 -0.000 -0.000) 12.265 ======================= Grid point 45 (28/116) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.645 ( -0.000 3.911 6.066) 7.217 3.145 ( -0.000 19.035 17.163) 25.630 3.987 ( 0.000 11.029 -3.528) 11.580 4.128 ( 0.000 -18.272 -9.268) 20.488 4.323 ( 0.000 8.731 -8.819) 12.410 4.666 ( 0.000 -13.261 -3.436) 13.699 5.126 ( -0.000 4.112 8.128) 9.109 5.656 ( -0.000 -2.452 0.911) 2.616 5.659 ( -0.000 13.785 21.073) 25.181 5.678 ( -0.000 2.129 3.605) 4.186 6.032 ( -0.000 -2.710 7.165) 7.660 6.169 ( -0.000 -0.798 9.306) 9.340 6.813 ( 0.000 -5.038 -4.819) 6.972 7.236 ( 0.000 -14.374 -13.063) 19.423 7.463 ( 0.000 -20.971 -17.773) 27.489 7.717 ( 0.000 -2.575 -4.363) 5.066 8.961 ( 0.000 8.291 -1.448) 8.417 8.982 ( -0.000 6.783 0.389) 6.794 9.224 ( -0.000 -0.588 4.019) 4.062 9.464 ( -0.000 -4.292 15.097) 15.695 9.775 ( -0.000 -1.998 3.105) 3.693 9.812 ( 0.000 4.371 -9.436) 10.399 9.932 ( -0.000 -6.296 2.915) 6.938 10.099 ( 0.000 -9.262 -3.669) 9.962 10.429 ( 0.000 -6.313 -9.443) 11.359 10.894 ( 0.000 -8.867 -11.263) 14.335 13.186 ( -0.000 15.455 22.750) 27.503 13.480 ( 0.000 1.879 -0.569) 1.963 13.576 ( 0.000 9.233 -0.508) 9.247 14.262 ( 0.000 -5.601 -14.690) 15.722 ======================= Grid point 46 (29/116) ======================= q-point: ( 0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.701 ( 1.395 0.614 2.399) 2.842 3.339 ( -8.650 14.523 13.118) 21.396 3.769 ( -9.504 -7.957 -5.131) 13.415 4.216 ( 8.968 2.646 -1.266) 9.436 4.263 ( -10.524 5.962 -5.751) 13.393 4.511 ( 1.852 -13.846 -4.741) 14.752 5.131 ( -5.341 1.895 4.056) 6.969 5.599 ( -12.826 -2.359 10.431) 16.700 5.687 ( -0.852 3.238 5.079) 6.083 5.808 ( 3.789 -1.967 1.291) 4.460 6.049 ( 1.689 1.381 -5.581) 5.993 6.428 ( 2.035 11.399 6.059) 13.068 6.794 ( 9.613 2.687 8.855) 13.343 7.066 ( 5.992 -6.217 -2.983) 9.136 7.371 ( 19.982 -18.840 -20.517) 34.280 7.637 ( -4.058 -2.921 -1.275) 5.160 8.924 ( -3.943 0.799 -0.477) 4.051 9.036 ( -15.872 5.370 -7.507) 18.360 9.085 ( -9.623 2.654 10.598) 14.559 9.551 ( 2.742 -2.366 8.398) 9.146 9.780 ( 1.100 0.770 1.045) 1.702 9.862 ( 5.097 4.015 -5.430) 8.461 9.954 ( 6.695 -3.442 1.519) 7.680 10.018 ( 3.739 -7.683 -0.435) 8.556 10.320 ( -0.202 -5.235 -6.435) 8.297 10.721 ( -6.957 -4.667 -6.340) 10.506 13.286 ( -10.228 4.191 4.148) 11.806 13.549 ( 2.601 7.401 15.167) 17.076 13.760 ( 9.268 6.530 -5.009) 12.395 14.132 ( 2.830 -7.736 -10.925) 13.682 ======================= Grid point 47 (30/116) ======================= q-point: (-0.40 -0.60 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.744 ( 2.803 -0.000 -0.000) 2.803 3.212 ( -16.878 0.000 0.000) 16.878 3.684 ( 3.443 -0.000 -0.000) 3.443 3.959 ( -20.561 0.000 0.000) 20.561 4.416 ( 4.547 -0.000 -0.000) 4.547 4.451 ( 4.610 -0.000 -0.000) 4.610 5.058 ( -6.512 0.000 0.000) 6.512 5.395 ( -14.381 0.000 0.000) 14.381 5.652 ( -4.896 0.000 0.000) 4.896 5.894 ( 4.019 -0.000 -0.000) 4.019 5.979 ( -0.585 0.000 0.000) 0.585 6.553 ( 10.515 -0.000 -0.000) 10.515 7.124 ( 9.507 -0.000 -0.000) 9.507 7.224 ( 7.803 -0.000 -0.000) 7.803 7.546 ( 26.278 -0.000 -0.000) 26.278 7.571 ( 2.732 -0.000 -0.000) 2.732 8.573 ( -34.117 0.000 0.000) 34.117 8.877 ( -5.465 0.000 0.000) 5.465 9.017 ( -4.690 0.000 0.000) 4.690 9.560 ( -3.346 0.000 0.000) 3.346 9.843 ( 5.366 -0.000 -0.000) 5.366 9.930 ( 3.171 -0.000 -0.000) 3.171 10.090 ( 11.942 -0.000 -0.000) 11.942 10.101 ( 4.197 -0.000 -0.000) 4.197 10.254 ( -1.698 0.000 0.000) 1.698 10.558 ( -3.303 0.000 0.000) 3.303 13.127 ( -11.993 0.000 0.000) 11.993 13.744 ( 3.327 -0.000 -0.000) 3.327 13.800 ( -0.117 0.000 0.000) 0.117 14.184 ( 11.774 -0.000 -0.000) 11.774 ======================= Grid point 58 (31/116) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.700 ( -0.000 0.000 0.000) 0.000 3.626 ( -0.000 0.000 0.000) 0.000 3.698 ( 0.000 -0.000 -0.000) 0.000 4.164 ( -0.000 0.000 0.000) 0.000 4.330 ( 0.000 0.000 -0.000) 0.000 4.439 ( -0.000 -0.000 0.000) 0.000 5.181 ( -0.000 0.000 0.000) 0.000 5.716 ( -0.000 0.000 0.000) 0.000 5.723 ( 0.000 0.000 -0.000) 0.000 5.790 ( -0.000 -0.000 0.000) 0.000 6.049 ( -0.000 0.000 0.000) 0.000 6.711 ( -0.000 0.000 0.000) 0.000 6.716 ( -0.000 0.000 0.000) 0.000 6.809 ( -0.000 0.000 -0.000) 0.000 6.985 ( 0.000 0.000 -0.000) 0.000 7.663 ( -0.000 0.000 0.000) 0.000 8.933 ( -0.000 0.000 0.000) 0.000 9.223 ( -0.000 -0.000 0.000) 0.000 9.229 ( 0.000 0.000 -0.000) 0.000 9.521 ( -0.000 0.000 0.000) 0.000 9.801 ( 0.000 0.000 -0.000) 0.000 9.805 ( -0.000 0.000 0.000) 0.000 9.878 ( -0.000 -0.000 0.000) 0.000 9.919 ( -0.000 0.000 0.000) 0.000 10.273 ( -0.000 0.000 0.000) 0.000 10.755 ( 0.000 0.000 -0.000) 0.000 13.481 ( 0.000 0.000 -0.000) 0.000 13.494 ( 0.000 0.000 -0.000) 0.000 13.772 ( -0.000 0.000 0.000) 0.000 13.999 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 116 (32/116) ======================= q-point: ( 0.10 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.692 ( -0.000 0.000 37.563) 37.563 0.692 ( -0.000 0.000 37.563) 37.563 1.213 ( -0.000 0.000 65.516) 65.516 4.415 ( 0.000 -0.000 -4.225) 4.225 4.415 ( 0.000 -0.000 -4.225) 4.225 5.366 ( 0.000 -0.000 -1.819) 1.819 5.366 ( 0.000 -0.000 -1.819) 1.819 5.417 ( 0.000 -0.000 -2.661) 2.661 5.626 ( -0.000 0.000 7.513) 7.513 5.626 ( -0.000 0.000 7.513) 7.513 6.104 ( 0.000 -0.000 -17.361) 17.361 7.744 ( -0.000 0.000 6.402) 6.402 7.808 ( 0.000 -0.000 -4.729) 4.729 7.808 ( 0.000 -0.000 -4.729) 4.729 8.175 ( 0.000 -0.000 -1.633) 1.633 8.517 ( -0.000 0.000 5.426) 5.426 8.556 ( 0.000 -0.000 -6.425) 6.425 8.556 ( 0.000 -0.000 -6.425) 6.425 9.617 ( -0.000 0.000 6.059) 6.059 9.617 ( -0.000 0.000 6.059) 6.059 9.824 ( 0.000 -0.000 -19.524) 19.524 9.888 ( 0.000 -0.000 -4.951) 4.951 10.626 ( 0.000 -0.000 -4.914) 4.914 10.626 ( 0.000 -0.000 -4.914) 4.914 10.982 ( -0.000 0.000 8.532) 8.532 10.982 ( -0.000 0.000 8.532) 8.532 12.678 ( 0.000 -0.000 -3.562) 3.562 12.678 ( 0.000 -0.000 -3.562) 3.562 13.054 ( -0.000 0.000 7.906) 7.906 13.798 ( -0.000 0.000 4.676) 4.676 ======================= Grid point 117 (33/116) ======================= q-point: ( 0.20 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.031 ( 15.268 8.815 28.628) 33.621 1.215 ( 16.573 9.568 33.745) 38.793 2.069 ( 38.483 22.218 45.282) 63.443 4.325 ( -3.064 -1.769 -8.080) 8.821 4.442 ( 2.060 1.189 -0.204) 2.387 5.187 ( -10.993 -6.347 -4.464) 13.456 5.213 ( -14.102 -8.142 2.062) 16.414 5.477 ( 6.441 3.719 -3.356) 8.160 5.605 ( -0.689 -0.398 -0.927) 1.222 5.812 ( 6.857 3.959 16.092) 17.935 5.880 ( -9.208 -5.316 -14.452) 17.942 7.448 ( -19.389 -11.194 3.553) 22.669 7.660 ( -6.588 -3.804 -10.252) 12.766 8.015 ( 6.083 3.512 -0.564) 7.046 8.072 ( -13.427 -7.752 -2.437) 15.695 8.300 ( -1.634 -0.943 -0.483) 1.947 8.620 ( 0.086 0.050 -3.787) 3.788 8.634 ( 2.641 1.525 0.459) 3.084 9.422 ( -11.147 -6.435 17.466) 21.696 9.649 ( -2.765 -1.596 -15.642) 15.964 9.714 ( 2.614 1.509 -1.638) 3.434 9.910 ( 1.796 1.037 -3.558) 4.118 10.523 ( -4.126 -2.382 -4.475) 6.536 10.557 ( -6.345 -3.663 3.982) 8.339 10.628 ( -11.630 -6.714 6.591) 14.959 11.368 ( 15.928 9.196 17.146) 25.145 12.481 ( -4.763 -2.750 -13.862) 14.913 12.668 ( -6.533 -3.772 7.669) 10.757 13.280 ( 13.676 7.896 5.652) 16.773 14.244 ( 22.790 13.158 -21.140) 33.756 ======================= Grid point 118 (34/116) ======================= q-point: ( 0.30 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.615 ( 23.542 13.592 20.080) 33.796 1.788 ( 18.495 10.678 27.205) 34.586 3.184 ( 40.187 23.202 26.085) 53.233 4.152 ( -8.818 -5.091 -9.825) 14.150 4.518 ( 3.746 2.162 4.641) 6.344 4.830 ( -15.517 -8.959 -9.462) 20.262 4.897 ( -15.656 -9.039 6.391) 19.175 5.567 ( -4.453 -2.571 -11.969) 13.027 5.607 ( 7.276 4.201 -2.889) 8.884 5.651 ( -1.315 -0.759 -2.161) 2.641 6.099 ( 8.504 4.910 22.541) 24.587 6.972 ( -26.072 -15.053 3.608) 30.321 7.380 ( -12.249 -7.072 -13.450) 19.518 7.734 ( -14.574 -8.414 -0.940) 16.855 8.018 ( -4.204 -2.427 -2.583) 5.498 8.275 ( -3.586 -2.071 -3.719) 5.566 8.543 ( -1.502 -0.867 -8.334) 8.513 8.702 ( 1.419 0.819 10.046) 10.179 9.419 ( 0.363 0.209 12.006) 12.013 9.453 ( -3.682 -2.126 -19.530) 19.988 9.785 ( 2.567 1.482 2.884) 4.136 9.883 ( -3.749 -2.164 1.467) 4.571 10.385 ( -9.362 -5.405 9.356) 14.297 10.389 ( -5.688 -3.284 -4.347) 7.876 10.618 ( 7.511 4.337 -11.939) 14.757 11.832 ( 14.608 8.434 21.295) 27.166 12.301 ( -1.884 -1.088 -21.842) 21.950 12.559 ( -9.399 -5.426 15.385) 18.828 13.637 ( 15.441 8.915 4.966) 18.509 14.456 ( 10.110 5.837 -20.233) 23.360 ======================= Grid point 119 (35/116) ======================= q-point: ( 0.40 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.257 ( 24.435 14.108 14.380) 31.668 2.327 ( 16.696 9.639 21.081) 28.567 3.816 ( -15.368 -8.873 -6.323) 18.838 3.927 ( 12.869 7.430 4.784) 15.611 4.493 ( -7.328 -4.231 4.798) 9.728 4.511 ( -7.039 -4.064 -11.761) 14.296 4.950 ( 18.548 10.708 18.447) 28.266 5.338 ( -10.666 -6.158 -0.335) 12.320 5.702 ( 7.528 4.346 -14.490) 16.897 5.754 ( 6.377 3.682 0.225) 7.367 6.375 ( -28.567 -16.493 3.039) 33.126 6.459 ( 9.223 5.325 29.799) 31.645 7.002 ( -14.304 -8.259 -12.730) 20.854 7.396 ( -16.921 -9.769 -2.718) 19.727 7.864 ( -6.445 -3.721 -4.899) 8.910 8.044 ( -11.651 -6.727 -9.504) 16.472 8.513 ( 2.747 1.586 -9.371) 9.893 8.809 ( 1.734 1.001 12.169) 12.333 9.277 ( -2.460 -1.420 -15.015) 15.282 9.494 ( -1.263 -0.729 9.713) 9.822 9.812 ( -2.215 -1.279 2.529) 3.597 9.865 ( 3.040 1.755 3.491) 4.951 10.228 ( -6.461 -3.730 -4.218) 8.570 10.241 ( -7.542 -4.355 2.165) 8.974 10.780 ( 14.459 8.348 -15.519) 22.795 12.134 ( -0.015 -0.009 -26.297) 26.297 12.197 ( 4.733 2.732 18.923) 19.697 12.478 ( -6.500 -3.753 23.336) 24.513 14.000 ( 14.902 8.604 4.779) 17.859 14.484 ( 3.531 2.039 -17.711) 18.174 ======================= Grid point 120 (36/116) ======================= q-point: ( 0.50 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.727 ( 8.701 5.024 14.623) 17.742 2.750 ( 10.761 6.213 7.524) 14.526 3.572 ( -2.125 -1.227 3.398) 4.192 3.869 ( -10.423 -6.018 3.565) 12.552 4.360 ( -0.637 -0.368 -11.492) 11.516 4.528 ( 4.785 2.762 3.697) 6.648 5.137 ( -6.841 -3.949 1.576) 8.055 5.517 ( 3.057 1.765 2.308) 4.217 5.724 ( -0.635 -0.367 10.020) 10.047 5.762 ( 7.026 4.057 -19.742) 21.344 6.048 ( 4.869 2.811 8.525) 10.212 6.618 ( -13.546 -7.821 -13.566) 20.705 6.873 ( 9.309 5.375 34.313) 35.957 6.895 ( -28.163 -16.260 -3.620) 32.721 7.723 ( -2.001 -1.155 -6.691) 7.078 7.780 ( -4.951 -2.859 -9.785) 11.332 8.503 ( 1.355 0.782 -10.568) 10.683 8.918 ( 1.375 0.794 12.337) 12.439 9.168 ( -0.396 -0.228 -10.991) 11.001 9.453 ( -6.450 -3.724 7.771) 10.764 9.845 ( 3.578 2.066 0.222) 4.137 9.956 ( 3.030 1.749 3.719) 5.106 10.066 ( -5.868 -3.388 -3.564) 7.655 10.092 ( -5.690 -3.285 -1.176) 6.675 11.028 ( 16.907 9.761 -17.710) 26.359 11.979 ( 0.759 0.438 -27.563) 27.577 12.195 ( -11.115 -6.417 18.324) 22.372 12.624 ( 1.941 1.121 26.434) 26.529 14.336 ( 13.055 7.537 4.524) 15.738 14.402 ( -1.527 -0.882 -16.111) 16.207 ======================= Grid point 121 (37/116) ======================= q-point: (-0.40 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.775 ( -8.048 -4.646 2.099) 9.527 2.846 ( -3.584 -2.069 5.876) 7.187 3.718 ( -7.042 -4.066 10.426) 13.222 3.745 ( 9.002 5.197 11.551) 15.539 4.327 ( 2.413 1.393 -9.187) 9.600 4.669 ( 7.329 4.232 -0.169) 8.465 5.138 ( 8.327 4.807 -2.541) 9.945 5.185 ( -14.159 -8.175 10.694) 19.536 5.751 ( 3.139 1.812 -22.057) 22.353 6.026 ( 9.672 5.584 -3.728) 11.774 6.124 ( -33.544 -19.366 -11.027) 40.272 6.276 ( -14.922 -8.615 -5.069) 17.960 6.415 ( 17.594 10.158 12.302) 23.750 7.182 ( 1.431 0.826 23.416) 23.475 7.729 ( 3.746 2.163 -5.241) 6.796 7.794 ( 10.569 6.102 4.771) 13.103 8.439 ( -0.832 -0.481 -11.819) 11.858 9.006 ( -1.147 -0.662 13.467) 13.532 9.113 ( 0.776 0.448 -9.989) 10.029 9.368 ( -2.730 -1.576 2.839) 4.243 9.884 ( -0.643 -0.371 -4.767) 4.824 9.917 ( -4.929 -2.846 -1.991) 6.030 10.048 ( 3.064 1.769 1.888) 4.010 10.056 ( 3.079 1.777 2.210) 4.186 11.285 ( 16.745 9.668 -19.044) 27.139 11.821 ( -0.328 -0.189 -26.839) 26.841 12.029 ( -14.984 -8.651 21.842) 27.865 12.800 ( -0.129 -0.075 24.494) 24.495 14.225 ( -5.928 -3.423 -14.901) 16.398 14.616 ( 10.090 5.825 4.034) 12.329 ======================= Grid point 122 (38/116) ======================= q-point: (-0.30 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.492 ( -18.584 -10.729 1.596) 21.518 2.606 ( -20.986 -12.116 1.486) 24.278 3.761 ( 6.908 3.988 12.650) 14.955 4.017 ( 8.859 5.115 10.634) 14.756 4.323 ( 1.250 0.721 -2.954) 3.288 4.856 ( 8.855 5.113 1.822) 10.386 5.007 ( -33.862 -19.550 -18.706) 43.344 5.140 ( 1.802 1.040 14.064) 14.217 5.568 ( 4.827 2.787 -13.032) 14.174 5.785 ( 11.234 6.486 -8.446) 15.479 5.993 ( -8.429 -4.867 -2.256) 9.991 6.111 ( -0.786 -0.454 -0.642) 1.112 6.806 ( 14.419 8.325 2.250) 16.801 7.342 ( 6.754 3.899 9.900) 12.602 7.841 ( 7.577 4.375 -1.606) 8.896 8.121 ( 10.492 6.058 13.919) 18.453 8.341 ( -1.314 -0.758 -10.558) 10.666 9.010 ( -5.269 -3.042 12.571) 13.966 9.062 ( 0.328 0.189 -11.722) 11.728 9.420 ( 6.183 3.570 1.310) 7.259 9.818 ( -1.502 -0.867 -5.296) 5.572 9.819 ( -3.146 -1.816 -0.350) 3.650 10.127 ( 2.712 1.566 -0.108) 3.133 10.181 ( 6.692 3.864 2.126) 8.015 11.511 ( 13.118 7.573 -23.712) 28.137 11.643 ( -0.124 -0.071 -20.265) 20.266 11.811 ( -17.862 -10.312 24.428) 31.971 12.920 ( -1.937 -1.118 22.193) 22.306 13.972 ( -9.147 -5.281 -13.363) 17.033 14.820 ( 6.675 3.854 2.872) 8.225 ======================= Grid point 123 (39/116) ======================= q-point: (-0.20 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.009 ( -26.226 -15.141 3.445) 30.478 2.034 ( -30.457 -17.584 4.109) 35.408 3.786 ( -46.386 -26.781 -1.370) 53.579 4.110 ( 14.756 8.520 10.381) 19.952 4.350 ( -0.945 -0.545 -8.257) 8.329 4.481 ( 12.588 7.268 4.810) 15.310 5.062 ( 7.703 4.447 8.582) 12.360 5.369 ( 11.308 6.529 9.035) 15.879 5.474 ( -0.817 -0.472 -20.683) 20.704 5.780 ( -5.626 -3.248 -3.567) 7.412 5.996 ( -8.411 -4.856 -0.208) 9.714 6.316 ( 27.245 15.730 0.807) 31.471 7.148 ( 18.490 10.675 -3.196) 21.588 7.583 ( 9.197 5.310 7.261) 12.865 8.000 ( 6.593 3.806 -1.860) 7.837 8.286 ( 1.085 0.626 -2.109) 2.453 8.345 ( 3.232 1.866 9.222) 9.948 8.961 ( -5.265 -3.040 10.074) 11.767 8.977 ( -1.218 -0.703 -13.051) 13.126 9.602 ( 7.948 4.589 1.847) 9.361 9.766 ( 0.074 0.043 -5.496) 5.497 9.784 ( -0.144 -0.083 1.470) 1.480 10.168 ( 1.712 0.988 -2.689) 3.338 10.345 ( 7.066 4.080 1.721) 8.339 11.343 ( -5.758 -3.325 -25.385) 26.242 11.553 ( -19.286 -11.135 24.932) 33.430 11.805 ( 15.787 9.115 -13.050) 22.419 12.980 ( -4.182 -2.414 18.451) 19.072 13.679 ( -10.660 -6.155 -10.652) 16.278 14.940 ( 3.547 2.048 -0.349) 4.111 ======================= Grid point 124 (40/116) ======================= q-point: (-0.10 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.401 ( -30.824 -17.796 11.330) 37.352 1.432 ( -29.401 -16.975 9.684) 35.304 2.611 ( -56.761 -32.771 2.640) 65.595 4.367 ( 3.120 1.802 -4.033) 5.408 4.395 ( 5.919 3.417 5.273) 8.632 4.823 ( 14.436 8.335 4.586) 17.289 5.296 ( 6.598 3.809 12.104) 14.302 5.350 ( -0.525 -0.303 -12.797) 12.812 5.656 ( -3.683 -2.127 -3.351) 5.415 5.707 ( 14.923 8.616 1.455) 17.292 5.799 ( -7.160 -4.134 -0.629) 8.291 6.901 ( 25.186 14.541 -0.068) 29.082 7.563 ( 20.069 11.587 -5.843) 23.900 7.815 ( 8.986 5.188 8.210) 13.231 8.045 ( 0.132 0.076 -5.764) 5.766 8.378 ( -3.412 -1.970 3.665) 5.381 8.418 ( 7.317 4.225 11.740) 14.464 8.865 ( -2.556 -1.476 -5.567) 6.301 8.904 ( -4.907 -2.833 6.728) 8.796 9.667 ( -2.389 -1.379 0.218) 2.767 9.820 ( 7.282 4.204 -7.247) 11.101 9.835 ( 3.493 2.016 2.745) 4.878 10.170 ( 0.721 0.416 -4.005) 4.090 10.506 ( 6.684 3.859 1.874) 7.942 11.058 ( -7.081 -4.088 -19.169) 20.840 11.287 ( -18.159 -10.484 22.858) 31.019 12.094 ( 16.881 9.746 -9.729) 21.785 12.954 ( -6.849 -3.954 12.441) 14.741 13.393 ( -10.587 -6.112 -6.021) 13.627 14.954 ( -0.203 -0.117 -10.930) 10.932 ======================= Grid point 127 (41/116) ======================= q-point: ( 0.20 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.337 ( -0.000 23.411 28.451) 36.845 1.418 ( -0.000 20.573 32.342) 38.331 2.285 ( -0.000 28.824 50.245) 57.925 4.260 ( 0.000 -4.782 -9.432) 10.575 4.462 ( 0.000 6.295 -0.446) 6.311 5.217 ( 0.000 -7.107 -3.243) 7.812 5.249 ( 0.000 -9.618 -0.204) 9.620 5.416 ( 0.000 2.357 -5.751) 6.215 5.645 ( -0.000 -4.283 6.136) 7.483 5.667 ( 0.000 -9.073 -12.945) 15.808 5.945 ( -0.000 5.566 9.017) 10.596 7.406 ( 0.000 -22.491 -0.234) 22.492 7.723 ( 0.000 -8.041 -6.091) 10.087 7.920 ( 0.000 2.065 -1.994) 2.871 8.123 ( 0.000 -5.730 -3.111) 6.521 8.363 ( 0.000 -3.767 -9.245) 9.983 8.390 ( -0.000 -2.848 3.313) 4.369 8.759 ( 0.000 10.536 -4.388) 11.413 9.518 ( 0.000 -1.798 -24.904) 24.969 9.552 ( -0.000 -11.261 13.399) 17.503 9.704 ( -0.000 1.110 7.933) 8.011 9.875 ( 0.000 2.931 -5.768) 6.470 10.354 ( -0.000 -15.613 4.852) 16.349 10.606 ( 0.000 1.705 -5.697) 5.946 10.797 ( -0.000 -13.715 2.546) 13.950 11.445 ( -0.000 20.443 21.261) 29.495 12.262 ( 0.000 -21.683 -10.317) 24.012 12.885 ( -0.000 13.971 0.627) 13.985 13.235 ( -0.000 4.989 7.491) 9.000 14.157 ( 0.000 21.757 -12.441) 25.062 ======================= Grid point 128 (42/116) ======================= q-point: ( 0.30 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.726 ( 2.776 24.686 24.801) 35.103 1.882 ( 8.328 16.775 30.665) 35.932 3.075 ( 24.943 29.179 31.930) 49.931 4.130 ( -3.092 -5.061 -10.335) 11.916 4.544 ( 1.234 7.470 2.203) 7.885 4.972 ( -16.713 -8.305 -6.895) 19.896 5.059 ( -9.909 -10.361 5.806) 15.468 5.378 ( 5.719 -7.661 -12.621) 15.833 5.582 ( 2.203 5.685 -5.945) 8.516 5.659 ( 0.078 -4.678 1.744) 4.993 6.131 ( 7.000 4.250 18.460) 20.195 7.089 ( -11.615 -26.386 2.359) 28.925 7.448 ( -11.895 -9.259 -10.207) 18.204 7.856 ( -13.477 -10.632 -3.609) 17.541 7.942 ( 2.284 -5.805 -6.478) 8.993 8.319 ( 2.072 4.141 -7.452) 8.773 8.497 ( 5.821 -3.433 3.018) 7.401 8.755 ( -5.832 6.083 -3.641) 9.180 9.329 ( -2.618 -3.444 -17.669) 18.191 9.518 ( -1.921 -2.527 9.635) 10.145 9.778 ( 1.548 0.287 5.967) 6.171 9.878 ( 1.301 0.238 -4.519) 4.709 10.286 ( 2.661 -11.210 3.698) 12.100 10.551 ( -5.089 -3.018 -1.675) 6.149 10.588 ( -6.819 -4.499 -3.027) 8.712 11.885 ( 9.732 19.985 22.318) 31.499 12.001 ( 2.808 -21.897 -14.487) 26.405 12.900 ( -11.892 11.742 5.339) 17.545 13.475 ( 14.959 5.944 4.010) 16.588 14.299 ( 5.459 11.995 -15.086) 20.032 ======================= Grid point 129 (43/116) ======================= q-point: ( 0.40 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.199 ( 11.855 19.777 20.222) 30.669 2.353 ( 10.794 12.291 25.565) 30.350 3.773 ( 12.252 6.346 1.182) 13.848 3.953 ( -4.978 2.089 0.193) 5.402 4.549 ( -8.575 -5.284 -2.962) 10.499 4.643 ( -10.468 0.938 -2.311) 10.761 4.973 ( 3.557 6.892 16.039) 17.816 5.321 ( 2.301 -7.668 -9.105) 12.125 5.576 ( -0.427 -1.534 -2.337) 2.828 5.717 ( 5.469 6.653 -1.522) 8.745 6.454 ( 10.969 2.130 19.355) 22.349 6.582 ( -17.745 -28.795 8.448) 34.863 7.083 ( -13.759 -8.658 -11.673) 20.013 7.521 ( -11.769 -7.916 -7.654) 16.116 7.835 ( -1.331 -7.749 -7.525) 10.883 8.279 ( -14.070 7.915 -9.927) 18.951 8.458 ( -3.206 -1.646 -0.229) 3.611 8.765 ( 6.300 -3.433 3.266) 7.883 9.171 ( -0.972 -3.159 -13.532) 13.929 9.562 ( 0.125 0.834 8.309) 8.352 9.831 ( 0.708 -2.330 3.025) 3.883 9.856 ( 0.447 -0.241 0.966) 1.092 10.233 ( -1.837 -5.633 -0.948) 6.000 10.362 ( -8.608 -5.381 1.167) 10.219 10.550 ( 6.592 0.298 -9.970) 11.956 11.769 ( 6.077 -21.454 -17.913) 28.602 12.330 ( 5.483 16.496 20.712) 27.040 12.844 ( -12.683 10.460 10.857) 19.702 13.817 ( 17.346 5.512 1.417) 18.256 14.360 ( 3.284 5.718 -15.483) 16.828 ======================= Grid point 130 (44/116) ======================= q-point: ( 0.50 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.671 ( 12.346 10.185 13.537) 20.962 2.742 ( 8.713 5.536 18.502) 21.187 3.629 ( -6.197 -4.716 0.881) 7.837 3.988 ( -6.570 -3.162 2.790) 7.807 4.329 ( -5.366 -2.806 -7.910) 9.962 4.591 ( -2.798 8.177 4.372) 9.685 5.164 ( -4.713 -11.494 -3.373) 12.872 5.356 ( 13.515 5.300 3.662) 14.972 5.605 ( 6.195 9.915 -13.841) 18.118 5.879 ( -1.765 -0.240 11.337) 11.476 6.056 ( -7.227 -13.064 5.629) 15.956 6.658 ( -9.500 -11.782 -7.296) 16.801 6.923 ( 8.419 3.444 23.685) 25.372 7.211 ( -14.513 -2.986 -3.418) 15.206 7.705 ( -1.094 -2.489 -8.905) 9.311 7.912 ( -23.459 2.932 -9.294) 25.403 8.438 ( 1.101 -0.047 -6.119) 6.217 8.868 ( 8.062 -5.504 3.813) 10.480 9.077 ( 0.683 -2.190 -8.273) 8.585 9.571 ( -5.443 -3.036 8.134) 10.247 9.821 ( 1.673 0.707 -0.489) 1.881 9.925 ( 3.536 -0.434 4.091) 5.424 10.112 ( -5.662 -2.529 -2.499) 6.685 10.187 ( -8.060 -2.043 -1.350) 8.423 10.676 ( 16.635 -1.377 -12.758) 21.009 11.582 ( 9.046 -20.713 -18.535) 29.230 12.540 ( -9.262 10.865 11.635) 18.418 12.885 ( -5.615 11.679 21.162) 24.814 14.135 ( 15.603 2.293 -3.969) 16.262 14.344 ( 1.350 3.803 -11.216) 11.920 ======================= Grid point 131 (45/116) ======================= q-point: ( 0.60 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.838 ( -2.355 -3.184 4.612) 6.079 2.919 ( -0.527 -1.909 10.674) 10.856 3.720 ( 7.302 4.095 12.138) 14.745 3.796 ( -5.061 -10.588 6.444) 13.389 4.300 ( 1.554 6.104 -2.290) 6.702 4.651 ( -0.791 7.754 -3.185) 8.419 4.955 ( 0.143 -15.582 -3.939) 16.073 5.346 ( -5.054 -11.410 7.376) 14.496 5.599 ( 0.432 3.266 -19.068) 19.351 5.906 ( 7.784 6.808 -2.042) 10.541 6.259 ( -2.385 -4.687 -4.572) 6.969 6.428 ( 4.191 11.483 9.244) 15.326 6.630 ( -34.268 -7.420 -1.298) 35.086 7.372 ( -3.356 4.146 24.010) 24.595 7.635 ( 1.799 0.607 -9.178) 9.372 7.717 ( 8.471 6.798 -0.589) 10.878 8.389 ( -1.077 -0.660 -8.612) 8.704 8.956 ( 7.436 -6.395 -0.541) 9.822 9.049 ( 1.624 -1.696 -0.771) 2.472 9.451 ( -7.860 -4.535 4.774) 10.254 9.856 ( 0.181 0.482 -2.913) 2.958 9.974 ( -0.611 -0.184 2.169) 2.261 9.997 ( -2.208 -1.144 -3.358) 4.179 10.106 ( -1.177 3.885 1.291) 4.260 10.882 ( 20.638 -2.691 -14.770) 25.522 11.445 ( 10.082 -18.838 -16.969) 27.285 12.458 ( -17.160 6.865 11.156) 21.588 13.057 ( -4.986 11.484 22.295) 25.569 14.147 ( -0.665 -4.893 -16.289) 17.021 14.503 ( 11.732 6.125 0.532) 13.245 ======================= Grid point 132 (46/116) ======================= q-point: (-0.30 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.691 ( -12.180 -6.177 2.560) 13.894 2.795 ( -14.227 -10.145 4.391) 18.017 3.670 ( 6.056 -13.143 10.643) 17.964 4.023 ( 6.151 6.531 10.188) 13.575 4.356 ( -2.186 4.731 1.995) 5.581 4.746 ( 10.569 6.224 -5.813) 13.573 4.907 ( 8.083 -9.764 -2.483) 12.916 5.306 ( 1.468 -1.090 2.054) 2.750 5.547 ( 0.690 4.822 -14.623) 15.413 5.838 ( -34.197 -6.249 1.336) 34.788 5.999 ( -3.992 -6.504 -2.285) 7.966 6.133 ( -2.062 1.356 -2.688) 3.650 6.801 ( 6.152 16.908 6.915) 19.275 7.339 ( 0.561 -0.388 1.651) 1.786 7.746 ( 7.852 6.316 -3.879) 10.798 8.098 ( 13.650 8.514 17.529) 23.792 8.300 ( -1.723 -1.348 -7.998) 8.292 8.954 ( 2.393 -5.813 -5.727) 8.504 9.072 ( 0.705 -6.285 6.913) 9.370 9.362 ( 1.198 -0.078 -1.240) 1.726 9.809 ( -2.141 0.346 -3.674) 4.266 9.876 ( -5.258 -0.167 -1.498) 5.469 10.080 ( 4.954 2.444 1.838) 5.821 10.168 ( 2.320 4.960 -0.631) 5.512 11.108 ( 20.634 -2.297 -16.617) 26.593 11.345 ( 9.103 -14.668 -13.843) 22.128 12.266 ( -20.886 1.902 14.928) 25.743 13.190 ( -7.485 10.906 19.482) 23.548 13.941 ( -4.908 -7.495 -14.937) 17.418 14.730 ( 9.533 4.309 -1.214) 10.532 ======================= Grid point 133 (47/116) ======================= q-point: (-0.20 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.303 ( -25.761 -14.651 5.739) 30.186 2.397 ( -22.912 -9.521 3.140) 25.009 3.869 ( 19.044 -5.785 7.226) 21.174 4.190 ( -4.174 2.227 5.677) 7.390 4.371 ( 2.189 -5.418 0.235) 5.849 4.611 ( -33.120 3.190 -0.122) 33.274 4.960 ( 10.323 4.593 -2.762) 11.632 5.314 ( 4.600 -1.347 -10.380) 11.434 5.421 ( -1.304 3.949 10.860) 11.629 5.765 ( 4.281 -2.177 -5.946) 7.643 5.941 ( 16.192 -2.576 5.088) 17.167 6.106 ( -4.899 1.947 -3.569) 6.367 7.037 ( 7.370 12.567 -0.635) 14.583 7.485 ( 11.470 2.165 2.416) 11.920 7.922 ( 7.100 6.970 -3.054) 10.407 8.234 ( 0.834 -2.060 -1.936) 2.947 8.423 ( 4.714 8.350 10.688) 14.359 8.877 ( 0.494 -8.586 -3.599) 9.322 9.025 ( -1.973 -6.195 6.086) 8.905 9.477 ( 10.526 3.008 -4.197) 11.724 9.759 ( -2.235 1.172 -3.158) 4.042 9.810 ( -2.363 -0.076 1.187) 2.646 10.160 ( 0.851 3.680 -1.666) 4.128 10.281 ( 6.356 4.143 -0.326) 7.594 11.155 ( 3.631 -6.039 -20.412) 21.594 11.449 ( 20.909 -1.417 -7.779) 22.354 12.001 ( -22.841 -3.514 19.215) 30.055 13.236 ( -10.325 6.555 13.628) 18.311 13.694 ( -6.578 -6.553 -10.143) 13.751 14.870 ( 5.614 2.473 -5.037) 7.937 ======================= Grid point 134 (48/116) ======================= q-point: (-0.10 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.760 ( -28.226 -14.857 13.053) 34.465 1.913 ( -29.960 -6.328 6.570) 31.318 3.452 ( -59.041 -7.385 6.323) 59.836 4.157 ( 15.371 -4.215 -0.101) 15.938 4.447 ( 1.028 5.984 2.027) 6.402 4.645 ( 14.088 0.047 8.022) 16.212 5.092 ( 9.709 -5.845 -9.955) 15.083 5.363 ( 7.696 8.299 -4.311) 12.112 5.600 ( 3.082 1.750 10.636) 11.211 5.700 ( -2.011 1.513 2.116) 3.288 5.915 ( -10.595 -1.075 -4.239) 11.462 6.477 ( 34.557 2.370 1.591) 34.675 7.333 ( 16.954 9.904 -4.220) 20.084 7.689 ( 10.498 -1.791 2.022) 10.840 8.020 ( 2.774 2.089 -5.398) 6.419 8.301 ( 5.767 0.296 6.848) 8.958 8.528 ( -4.196 5.533 0.208) 6.947 8.791 ( 2.670 -11.552 0.467) 11.866 9.020 ( -1.424 1.930 11.402) 11.651 9.641 ( 10.274 1.824 -8.758) 13.623 9.725 ( -2.375 1.836 -1.156) 3.217 9.811 ( 1.578 -0.384 2.766) 3.207 10.176 ( -0.773 3.916 -3.134) 5.075 10.421 ( 6.951 1.627 -0.192) 7.141 10.989 ( -3.313 -2.421 -19.243) 19.676 11.687 ( -16.489 -4.741 20.973) 27.097 11.807 ( 15.734 5.539 -3.980) 17.149 13.111 ( -10.361 -7.047 2.771) 12.833 13.515 ( -9.541 2.828 0.068) 9.951 14.884 ( 0.231 0.444 -12.932) 12.942 ======================= Grid point 138 (49/116) ======================= q-point: ( 0.30 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.104 ( -0.000 21.132 25.299) 32.963 2.193 ( -0.000 22.036 27.700) 35.396 3.307 ( -0.000 26.811 20.706) 33.876 4.066 ( 0.000 -0.711 -7.624) 7.657 4.632 ( -0.000 8.515 2.609) 8.906 5.055 ( 0.000 -15.473 -17.516) 23.372 5.076 ( 0.000 -9.100 0.238) 9.103 5.121 ( -0.000 -1.315 6.523) 6.654 5.586 ( 0.000 6.105 -3.465) 7.020 5.632 ( -0.000 -2.961 3.905) 4.901 6.196 ( -0.000 0.335 16.298) 16.301 6.949 ( -0.000 -26.155 2.292) 26.255 7.352 ( 0.000 -20.148 -6.638) 21.213 7.824 ( 0.000 -2.552 -10.949) 11.243 7.871 ( 0.000 -12.623 -10.820) 16.625 8.166 ( 0.000 -9.552 -3.938) 10.332 8.468 ( 0.000 7.851 -0.902) 7.903 8.872 ( 0.000 8.541 -4.386) 9.601 9.234 ( 0.000 0.092 -16.466) 16.467 9.557 ( -0.000 -4.748 11.300) 12.257 9.822 ( -0.000 -0.071 8.563) 8.564 9.825 ( 0.000 -0.352 -6.869) 6.878 10.193 ( -0.000 -9.975 6.595) 11.958 10.536 ( 0.000 -12.681 -3.493) 13.154 10.556 ( 0.000 -0.826 -3.889) 3.976 11.670 ( 0.000 -23.492 -15.110) 27.932 12.178 ( -0.000 26.032 24.022) 35.422 13.163 ( -0.000 13.842 -0.231) 13.844 13.387 ( -0.000 2.316 6.102) 6.527 14.282 ( 0.000 9.349 -13.138) 16.125 ======================= Grid point 139 (50/116) ======================= q-point: ( 0.40 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.456 ( 2.419 18.659 22.300) 29.177 2.527 ( -0.853 15.131 25.963) 30.062 3.659 ( 8.781 10.568 -5.933) 14.966 4.053 ( -2.308 5.692 1.093) 6.238 4.608 ( -6.087 -9.214 -2.956) 11.432 4.803 ( -7.180 6.179 -5.066) 10.742 5.007 ( 2.332 -7.627 -2.984) 8.516 5.232 ( 1.897 7.835 13.842) 16.018 5.588 ( -3.132 -2.276 1.577) 4.180 5.682 ( 4.463 4.238 0.764) 6.201 6.375 ( 11.435 -2.819 17.606) 21.182 6.600 ( -13.259 -28.337 5.511) 31.767 7.088 ( -5.728 -13.785 -9.203) 17.537 7.537 ( -9.027 -11.749 -14.446) 20.693 7.723 ( -0.524 -5.095 -10.428) 11.618 8.177 ( 11.633 -9.943 -7.165) 16.898 8.551 ( -0.354 7.385 -1.604) 7.566 8.849 ( -9.854 7.046 1.272) 12.181 9.118 ( -3.867 -0.772 -10.289) 11.018 9.599 ( 1.268 -1.138 9.254) 9.409 9.784 ( 1.493 -2.321 -6.224) 6.808 9.861 ( 0.039 -0.786 5.978) 6.030 10.169 ( 2.287 -7.325 4.530) 8.911 10.372 ( -2.235 -11.333 -2.285) 11.775 10.491 ( -3.440 -0.658 -5.108) 6.194 11.376 ( 2.631 -22.676 -16.850) 28.373 12.593 ( 2.173 23.536 22.877) 32.894 13.164 ( -9.404 9.511 4.252) 14.035 13.597 ( 14.394 3.994 0.470) 14.945 14.285 ( 1.757 4.657 -13.334) 14.233 ======================= Grid point 140 (51/116) ======================= q-point: ( 0.50 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.767 ( 3.198 2.006 19.264) 19.630 2.786 ( 2.502 15.313 16.593) 22.718 3.685 ( -4.194 0.060 -2.192) 4.733 4.050 ( -1.414 1.682 -1.066) 2.442 4.382 ( -9.649 -7.940 -4.724) 13.359 4.768 ( -3.706 9.643 1.465) 10.434 4.969 ( 5.105 -10.397 -9.915) 15.246 5.401 ( -7.812 1.616 10.577) 13.248 5.543 ( 4.303 9.505 -9.231) 13.931 5.902 ( 11.423 8.044 14.015) 19.789 6.131 ( -16.305 -21.333 6.754) 27.687 6.589 ( 1.264 -13.587 2.217) 13.825 6.926 ( 8.202 1.971 11.117) 13.955 7.274 ( -5.320 -4.607 -11.716) 13.668 7.607 ( 0.807 -4.788 -9.915) 11.040 8.193 ( 3.859 -2.955 -16.375) 17.081 8.449 ( -16.700 -1.137 3.483) 17.097 8.787 ( -4.202 4.038 4.767) 7.529 9.012 ( -0.018 -2.276 -5.772) 6.204 9.655 ( -1.776 -2.747 8.254) 8.878 9.763 ( 3.682 0.522 -6.766) 7.721 9.901 ( 1.947 -0.992 4.738) 5.218 10.145 ( -1.915 -2.690 -1.266) 3.536 10.263 ( -1.531 -5.967 2.420) 6.619 10.401 ( 1.925 -3.469 -7.245) 8.260 11.133 ( 6.518 -21.827 -17.356) 28.638 12.865 ( -7.511 13.821 13.749) 20.892 13.196 ( -3.795 12.457 14.938) 19.817 13.865 ( 15.198 2.363 -6.463) 16.684 14.271 ( 2.860 1.856 -10.778) 11.304 ======================= Grid point 141 (52/116) ======================= q-point: ( 0.60 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.884 ( -0.162 -3.553 10.061) 10.671 2.954 ( -1.138 0.675 8.252) 8.357 3.706 ( 5.796 4.730 9.348) 11.973 3.887 ( -15.283 -13.414 4.462) 20.818 4.293 ( 5.811 7.328 -3.441) 9.965 4.766 ( -9.067 -7.519 -5.443) 12.976 4.835 ( -0.418 -0.377 -1.475) 1.579 5.275 ( -1.502 -2.487 -12.574) 12.905 5.602 ( -4.096 -1.678 5.872) 7.353 5.890 ( -1.294 -0.054 2.369) 2.700 6.192 ( 2.330 -4.896 -2.269) 5.878 6.490 ( 6.933 8.288 9.068) 14.106 7.013 ( -17.619 -0.804 -4.088) 18.105 7.384 ( 18.448 3.372 17.189) 25.440 7.591 ( 8.216 2.334 -9.095) 12.477 7.890 ( -27.429 5.474 -6.959) 28.822 8.295 ( 3.683 -9.465 -3.589) 10.772 8.798 ( 1.624 -2.604 1.250) 3.314 8.996 ( 1.651 -1.569 -0.363) 2.306 9.562 ( -7.259 -5.654 2.999) 9.678 9.834 ( 3.738 3.725 -2.700) 5.928 9.945 ( 2.117 -0.538 -0.058) 2.185 10.065 ( -5.492 0.173 0.224) 5.499 10.186 ( -4.725 1.430 1.405) 5.132 10.466 ( 15.358 -5.822 -7.238) 17.948 10.982 ( 11.295 -19.258 -15.584) 27.227 12.830 ( -13.637 5.898 9.241) 17.497 13.392 ( -3.990 14.645 19.969) 25.083 13.962 ( 4.983 -4.274 -16.598) 17.849 14.360 ( 10.757 3.716 -3.076) 11.790 ======================= Grid point 142 (53/116) ======================= q-point: (-0.30 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.798 ( -7.192 -4.640 2.674) 8.967 2.934 ( -6.057 -6.391 5.462) 10.362 3.556 ( -6.398 -15.911 5.998) 18.167 4.020 ( 12.361 8.452 10.112) 18.069 4.441 ( -6.336 -15.079 -7.905) 18.166 4.511 ( 9.011 8.404 5.299) 13.413 4.834 ( -0.682 3.953 -2.470) 4.711 5.178 ( 3.782 -3.114 -17.566) 18.237 5.582 ( -2.879 2.033 12.257) 12.754 5.934 ( 0.272 -1.992 -1.191) 2.337 6.101 ( 1.092 -1.314 -0.060) 1.709 6.531 ( -37.744 -1.148 0.301) 37.762 6.890 ( 12.278 15.969 8.291) 21.783 7.393 ( -16.185 -0.641 -13.646) 21.179 7.633 ( 9.969 3.140 -2.464) 10.738 8.023 ( 17.047 6.616 14.785) 23.515 8.255 ( 1.580 -2.963 -3.756) 5.039 8.801 ( 4.502 -8.593 0.385) 9.709 9.012 ( 1.638 -2.519 2.139) 3.688 9.392 ( -6.773 -3.739 -1.538) 7.888 9.856 ( -3.195 3.336 -2.001) 5.035 9.956 ( -4.138 0.568 -0.662) 4.229 10.040 ( 4.519 3.555 0.727) 5.795 10.171 ( -0.244 1.645 -0.922) 1.901 10.672 ( 19.494 -2.405 -6.872) 20.809 10.946 ( 12.906 -12.758 -12.631) 22.110 12.675 ( -17.159 1.104 11.861) 20.889 13.549 ( -7.567 13.472 16.412) 22.541 13.815 ( -1.007 -8.506 -15.589) 17.787 14.576 ( 12.016 3.492 -3.867) 13.097 ======================= Grid point 143 (54/116) ======================= q-point: (-0.20 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.618 ( -16.017 -4.390 1.855) 16.711 2.642 ( -18.323 -8.317 5.218) 20.788 3.549 ( 13.577 -8.730 4.815) 16.844 4.219 ( 0.385 -3.825 1.872) 4.277 4.285 ( 4.135 -0.443 -0.652) 4.209 4.806 ( 11.148 3.059 -2.763) 11.886 4.911 ( 7.224 2.434 5.562) 9.436 5.136 ( 7.704 -0.267 -14.133) 16.099 5.675 ( -1.982 5.887 11.049) 12.675 5.819 ( -34.296 -2.083 6.605) 34.989 5.883 ( -6.769 -2.489 1.139) 7.301 6.163 ( -0.592 2.365 0.621) 2.516 7.106 ( -5.975 5.510 -5.706) 9.931 7.285 ( 14.493 1.961 -0.592) 14.637 7.814 ( 9.779 2.432 -4.486) 11.030 8.207 ( 3.038 2.276 -5.981) 7.083 8.409 ( 9.536 1.567 10.894) 14.562 8.770 ( 0.933 -10.814 1.783) 11.000 9.024 ( 0.445 -1.831 5.753) 6.054 9.325 ( 4.259 0.798 -6.060) 7.449 9.814 ( -3.528 2.390 -1.369) 4.476 9.880 ( -5.050 0.448 1.528) 5.295 10.171 ( 1.174 3.119 -0.849) 3.439 10.192 ( 7.025 1.391 -2.588) 7.615 10.908 ( 10.315 2.185 -13.817) 17.380 11.053 ( 20.402 -1.359 -3.661) 20.772 12.435 ( -20.711 -3.820 16.198) 26.569 13.469 ( -9.313 -7.109 -8.559) 14.509 13.735 ( -4.871 7.839 8.230) 12.366 14.739 ( 8.459 1.944 -7.273) 11.324 ======================= Grid point 144 (55/116) ======================= q-point: (-0.10 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.201 ( -26.857 -3.631 10.725) 29.146 2.345 ( -21.924 -0.897 4.621) 22.424 3.787 ( 19.532 -5.567 -1.075) 20.339 4.135 ( -11.987 -6.254 -3.481) 13.961 4.363 ( 5.058 1.573 6.222) 8.171 4.822 ( -9.282 2.738 -6.462) 11.636 4.854 ( -12.154 -4.354 7.755) 15.061 5.225 ( 7.457 2.406 -2.941) 8.369 5.681 ( 3.920 2.026 -5.849) 7.327 5.735 ( 8.151 6.254 17.877) 20.618 5.966 ( 8.056 -0.818 4.201) 9.123 6.108 ( -3.323 1.839 0.789) 3.879 7.122 ( 10.492 -1.002 -6.249) 12.254 7.497 ( 10.479 -2.623 -1.211) 10.870 7.903 ( 5.712 -1.236 -7.052) 9.159 8.318 ( 4.820 7.321 4.244) 9.739 8.548 ( 8.584 -11.955 1.597) 14.803 8.644 ( -5.708 -2.180 -3.266) 6.929 9.113 ( 2.335 3.413 13.097) 13.735 9.424 ( 9.973 1.184 -8.640) 13.248 9.775 ( -2.517 1.224 -0.266) 2.811 9.832 ( -2.547 0.365 2.245) 3.415 10.184 ( 1.664 0.434 -2.542) 3.069 10.313 ( 6.221 0.167 -1.592) 6.424 10.921 ( -0.341 6.926 -17.580) 18.899 11.469 ( 23.805 9.924 -0.487) 25.795 12.148 ( -21.288 -6.184 21.034) 30.559 13.144 ( -9.345 -15.162 -9.803) 20.330 13.772 ( -9.334 11.129 9.082) 17.131 14.787 ( 2.979 0.397 -12.427) 12.786 ======================= Grid point 149 (56/116) ======================= q-point: ( 0.40 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.665 ( -0.000 5.090 21.620) 22.211 2.901 ( -0.000 19.361 23.732) 30.628 3.650 ( 0.000 15.540 -11.318) 19.225 4.139 ( 0.000 7.040 -2.865) 7.601 4.448 ( 0.000 -19.792 -10.919) 22.604 4.887 ( 0.000 -10.905 0.140) 10.906 4.931 ( 0.000 14.183 -8.327) 16.447 5.421 ( -0.000 11.754 11.515) 16.454 5.681 ( -0.000 1.955 7.413) 7.666 5.694 ( -0.000 5.671 14.974) 16.012 6.288 ( -0.000 -11.106 14.959) 18.631 6.519 ( -0.000 -23.789 6.359) 24.624 6.921 ( 0.000 -12.712 -9.395) 15.807 7.408 ( 0.000 -13.960 -19.314) 23.831 7.578 ( 0.000 -5.822 -17.921) 18.843 7.908 ( -0.000 -14.902 2.053) 15.043 8.650 ( 0.000 14.474 -4.889) 15.277 8.959 ( 0.000 1.831 -1.698) 2.497 9.171 ( 0.000 7.143 -1.673) 7.337 9.631 ( -0.000 -0.285 8.215) 8.220 9.696 ( 0.000 -2.656 -9.227) 9.601 9.885 ( -0.000 -4.667 8.522) 9.716 10.104 ( -0.000 -8.257 6.176) 10.311 10.256 ( 0.000 -10.558 -4.805) 11.600 10.483 ( 0.000 -3.489 -2.776) 4.459 11.064 ( 0.000 -18.177 -15.788) 24.076 12.950 ( -0.000 23.882 23.153) 33.263 13.370 ( 0.000 10.627 -4.370) 11.490 13.476 ( -0.000 0.097 5.172) 5.173 14.217 ( 0.000 1.081 -13.204) 13.249 ======================= Grid point 150 (57/116) ======================= q-point: ( 0.50 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.799 ( 2.010 -4.350 15.066) 15.810 3.133 ( -7.768 17.217 18.579) 26.494 3.771 ( -1.919 11.636 -1.850) 11.937 4.056 ( -2.316 -1.511 -7.831) 8.305 4.321 ( 4.769 -8.793 -7.523) 12.516 4.740 ( -2.697 -12.006 -0.868) 12.336 4.963 ( -3.631 11.788 -10.605) 16.267 5.490 ( -2.678 2.649 -11.947) 12.527 5.746 ( -7.487 6.187 21.778) 23.846 5.889 ( 4.168 6.564 17.251) 18.923 6.219 ( -10.953 -19.787 7.949) 23.973 6.422 ( 8.368 -8.253 8.208) 14.336 6.826 ( 7.205 -2.200 -0.999) 7.599 7.160 ( 1.400 -8.112 -11.960) 14.519 7.465 ( 4.498 -6.546 -17.837) 19.526 7.852 ( 7.929 -15.712 -0.362) 17.602 8.701 ( -7.228 13.372 -7.675) 17.028 8.955 ( 0.702 -0.408 -2.643) 2.765 9.118 ( -16.109 6.236 7.994) 19.034 9.630 ( 2.077 -3.510 -8.675) 9.586 9.705 ( 2.323 3.190 4.540) 6.015 9.886 ( 0.833 -4.473 4.807) 6.619 10.093 ( 3.317 -6.833 4.397) 8.776 10.156 ( 2.154 -7.803 -1.211) 8.185 10.402 ( -2.021 -5.636 -2.536) 6.503 10.817 ( -2.101 -12.876 -13.128) 18.508 13.207 ( -9.225 10.845 12.748) 19.111 13.416 ( 1.112 14.406 10.066) 17.609 13.634 ( 11.024 2.074 -4.105) 11.945 14.154 ( 2.778 -1.805 -11.902) 12.355 ======================= Grid point 151 (58/116) ======================= q-point: ( 0.60 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.849 ( 2.706 -7.599 9.224) 12.254 3.170 ( -13.025 6.684 6.868) 16.171 3.733 ( -0.204 -1.931 5.953) 6.262 4.057 ( -12.568 -6.059 3.115) 14.296 4.231 ( 4.765 6.684 -4.650) 9.434 4.639 ( 3.787 -11.801 -1.894) 12.538 4.934 ( -3.887 9.436 -10.211) 14.436 5.273 ( -10.875 0.689 -20.641) 23.341 5.801 ( -9.821 -0.879 23.366) 25.361 5.936 ( -2.487 -5.649 5.734) 8.425 6.073 ( 1.911 -7.197 0.108) 7.447 6.472 ( 7.688 5.591 4.201) 10.393 7.103 ( 4.333 0.593 -5.760) 7.232 7.244 ( 16.153 5.246 17.889) 24.667 7.382 ( 7.536 -1.595 -16.957) 18.624 7.845 ( 10.890 -14.923 -5.673) 19.325 8.503 ( -24.237 4.530 -1.004) 24.677 8.870 ( -6.713 0.013 -4.839) 8.275 9.027 ( -5.755 2.799 9.990) 11.865 9.568 ( -0.381 -3.665 -8.132) 8.928 9.799 ( 2.844 4.205 1.193) 5.215 9.895 ( 2.710 -0.637 -1.410) 3.121 10.143 ( 1.120 0.152 5.423) 5.539 10.187 ( 9.378 -6.626 2.513) 11.755 10.292 ( -4.299 -3.889 -0.724) 5.842 10.607 ( 0.819 -10.046 -11.847) 15.554 13.132 ( -11.714 2.488 8.093) 14.453 13.677 ( 0.828 14.299 10.756) 17.912 13.739 ( 5.490 -1.797 -8.399) 10.194 14.178 ( 9.765 -0.339 -6.439) 11.702 ======================= Grid point 152 (59/116) ======================= q-point: (-0.30 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.861 ( 0.620 -6.964 5.140) 8.677 2.981 ( -10.391 -2.589 -0.049) 10.709 3.698 ( -19.019 -8.530 5.544) 21.569 3.854 ( 12.191 -4.708 2.201) 13.253 4.374 ( -0.188 5.141 0.411) 5.161 4.590 ( 0.007 -2.616 6.958) 7.433 4.885 ( -3.514 3.935 -8.117) 9.681 4.996 ( -3.248 -0.166 -24.465) 24.680 5.752 ( -3.656 -1.347 13.830) 14.368 5.929 ( -0.982 -1.811 -0.614) 2.150 6.095 ( 0.606 1.611 15.567) 15.662 6.758 ( 14.829 3.470 -1.650) 15.319 6.992 ( -15.783 3.602 0.084) 16.189 7.380 ( 11.973 -3.752 -13.068) 18.116 7.682 ( -1.862 9.845 -0.676) 10.042 7.808 ( 6.629 -7.298 -9.125) 13.433 8.226 ( -3.930 -2.390 19.263) 19.805 8.743 ( -4.637 -1.045 -5.141) 7.001 9.029 ( -1.801 -0.652 7.251) 7.500 9.437 ( -4.992 -3.198 -7.971) 9.934 9.907 ( 3.203 4.908 -0.394) 5.874 9.947 ( 3.529 2.811 -1.576) 4.779 10.086 ( -7.215 -2.508 1.888) 7.869 10.209 ( -3.166 -1.867 -0.675) 3.737 10.368 ( 14.458 -0.338 3.462) 14.871 10.591 ( 10.883 -0.687 -8.344) 13.730 12.991 ( -13.233 -1.414 10.702) 17.078 13.609 ( -0.041 -8.517 -19.957) 21.698 13.894 ( -3.509 12.283 18.086) 22.142 14.357 ( 13.738 1.657 -6.014) 15.088 ======================= Grid point 153 (60/116) ======================= q-point: (-0.20 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.757 ( -7.577 -1.750 1.419) 7.905 2.852 ( -5.853 -4.913 0.583) 7.664 3.445 ( -7.646 -3.120 7.420) 11.102 3.957 ( 12.327 -12.741 -11.422) 21.089 4.386 ( -4.414 7.620 9.655) 13.068 4.686 ( 5.373 -1.953 7.112) 9.125 4.828 ( 1.804 -0.337 -4.185) 4.570 4.909 ( 7.050 2.441 -17.448) 18.976 5.834 ( 1.018 4.519 10.681) 11.642 5.890 ( -1.709 1.213 -1.293) 2.462 6.231 ( -1.086 3.264 17.851) 18.180 6.556 ( -35.458 0.953 3.450) 35.638 6.983 ( 7.534 -7.397 -9.799) 14.405 7.278 ( -4.886 0.955 -12.791) 13.725 7.646 ( 5.485 2.965 0.725) 6.277 7.950 ( 16.309 -7.422 -5.839) 18.845 8.419 ( 2.918 2.661 13.095) 13.677 8.667 ( 2.187 -1.476 -4.288) 5.035 9.060 ( 0.524 0.086 9.556) 9.571 9.290 ( -3.480 -0.167 -8.235) 8.942 9.899 ( -5.577 1.559 -0.753) 5.840 9.990 ( -4.521 1.078 3.390) 5.753 10.052 ( 6.220 -2.541 -2.740) 7.256 10.160 ( 1.539 0.330 -2.230) 2.730 10.703 ( 18.354 8.744 2.799) 20.523 10.769 ( 10.991 8.871 -7.602) 16.040 12.792 ( -16.694 -5.464 14.428) 22.731 13.355 ( -3.200 -13.858 -18.373) 23.234 14.031 ( -6.339 12.227 15.348) 20.621 14.538 ( 11.740 0.665 -8.703) 14.629 ======================= Grid point 154 (61/116) ======================= q-point: (-0.10 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.613 ( -13.570 1.479 3.030) 13.982 2.669 ( -14.705 2.751 6.076) 16.147 3.478 ( 8.892 -2.303 2.294) 9.468 3.949 ( 9.346 -10.217 -7.192) 15.603 4.458 ( -2.228 3.890 7.482) 8.723 4.658 ( 0.195 -4.965 -11.136) 12.195 4.956 ( 9.646 -1.251 2.875) 10.143 5.141 ( 23.525 5.573 -1.516) 24.223 5.839 ( -9.768 5.430 -1.655) 11.297 5.923 ( -36.641 1.251 10.483) 38.131 5.984 ( 1.104 3.304 5.187) 6.248 6.302 ( -7.900 4.100 17.908) 19.998 6.884 ( 6.254 -7.684 -14.045) 17.188 7.266 ( 9.593 -11.195 -5.143) 15.614 7.769 ( 5.852 1.808 -2.583) 6.647 8.078 ( 13.646 -13.548 -5.747) 20.069 8.504 ( 0.123 5.195 9.014) 10.405 8.675 ( -0.378 1.836 -6.466) 6.733 9.167 ( 2.317 2.619 8.520) 9.210 9.268 ( 5.544 1.445 -3.974) 6.972 9.830 ( -3.449 0.949 0.170) 3.581 9.927 ( -5.609 1.057 2.182) 6.111 10.088 ( 4.764 -3.873 -1.845) 6.411 10.212 ( 4.534 -1.371 -2.489) 5.351 10.929 ( 2.286 18.139 -13.549) 22.756 11.204 ( 23.526 14.214 4.048) 27.783 12.528 ( -18.772 -8.354 18.214) 27.458 13.033 ( -5.540 -18.150 -13.682) 23.395 14.099 ( -9.080 11.617 11.075) 18.441 14.633 ( 7.062 -0.478 -11.809) 13.768 ======================= Grid point 160 (62/116) ======================= q-point: ( 0.50 0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.806 ( -0.000 -7.052 10.465) 12.619 3.487 ( -0.000 14.116 19.762) 24.286 3.925 ( 0.000 -19.770 -12.081) 23.169 3.961 ( -0.000 22.683 0.731) 22.695 4.142 ( 0.000 2.772 -8.868) 9.291 4.685 ( -0.000 -12.609 4.432) 13.365 5.012 ( 0.000 10.669 -16.867) 19.958 5.490 ( 0.000 5.089 -13.208) 14.155 5.806 ( -0.000 -4.770 9.621) 10.739 6.155 ( -0.000 -16.138 17.456) 23.773 6.197 ( -0.000 -12.060 9.212) 15.176 6.415 ( -0.000 20.426 20.181) 28.714 6.695 ( 0.000 0.536 -4.379) 4.412 7.008 ( 0.000 -5.952 -11.094) 12.590 7.119 ( 0.000 -20.425 -16.507) 26.261 7.734 ( -0.000 -6.895 4.670) 8.327 8.850 ( 0.000 15.383 -11.473) 19.190 8.936 ( 0.000 1.610 -2.843) 3.267 9.391 ( -0.000 5.094 11.224) 12.326 9.516 ( 0.000 -1.769 -12.765) 12.887 9.737 ( -0.000 2.103 5.942) 6.303 9.844 ( -0.000 -6.859 3.979) 7.930 10.022 ( -0.000 -7.836 5.484) 9.564 10.031 ( 0.000 -9.645 -3.674) 10.321 10.317 ( 0.000 -6.072 -2.850) 6.707 10.758 ( 0.000 -1.426 -2.319) 2.723 13.417 ( 0.000 4.285 -6.832) 8.065 13.524 ( -0.000 -1.449 5.140) 5.341 13.625 ( -0.000 17.942 14.881) 23.310 14.024 ( 0.000 -3.996 -10.984) 11.688 ======================= Grid point 161 (63/116) ======================= q-point: ( 0.60 0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.798 ( 0.853 -7.400 7.201) 10.360 3.491 ( -15.256 -3.436 -1.530) 15.713 3.719 ( -1.751 -2.795 4.109) 5.269 4.168 ( 1.090 4.446 -3.093) 5.525 4.244 ( 5.603 14.098 4.603) 15.853 4.523 ( -5.750 -11.908 5.150) 14.191 4.984 ( -2.344 8.717 -17.411) 19.611 5.360 ( -10.004 4.824 -19.305) 22.272 5.819 ( 5.644 -9.964 -1.073) 11.501 5.970 ( -8.151 -13.324 7.064) 17.143 6.185 ( 0.572 -3.247 18.083) 18.381 6.488 ( -7.193 6.996 5.638) 11.509 6.924 ( 9.810 -10.930 -8.338) 16.888 7.004 ( 12.005 -7.564 -12.697) 19.041 7.119 ( 20.271 15.481 13.306) 28.768 7.701 ( -1.876 -5.022 8.015) 9.643 8.831 ( -10.425 11.983 -12.054) 19.939 8.910 ( -3.247 0.908 -2.456) 4.172 9.308 ( -14.658 -4.669 11.483) 19.197 9.452 ( 2.761 -0.189 -14.161) 14.429 9.808 ( 0.238 -3.034 0.406) 3.070 9.851 ( 3.836 5.953 2.102) 7.387 9.993 ( 8.284 -7.477 -0.432) 11.168 10.031 ( 5.178 -6.925 3.659) 9.389 10.291 ( -0.724 1.084 3.863) 4.077 10.688 ( -9.138 2.174 3.091) 9.888 13.325 ( -6.405 -1.296 -1.594) 6.727 13.551 ( 1.877 -1.389 -8.959) 9.258 13.850 ( 5.883 2.645 6.319) 9.030 14.024 ( 3.696 6.496 3.072) 8.081 ======================= Grid point 162 (64/116) ======================= q-point: (-0.30 -0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.783 ( 1.829 -7.061 3.373) 8.036 3.155 ( -13.314 -8.046 -5.489) 16.497 3.686 ( -0.935 -5.205 -0.174) 5.291 4.013 ( -18.781 -0.842 5.844) 19.687 4.459 ( 6.870 2.514 3.306) 8.028 4.525 ( 2.250 5.292 7.909) 9.778 4.860 ( -4.552 2.774 -20.712) 21.387 5.092 ( -13.018 5.970 -14.252) 20.204 5.797 ( -0.477 -6.753 4.875) 8.343 5.867 ( 3.354 -1.934 -0.178) 3.876 6.324 ( 0.402 0.996 23.231) 23.256 6.530 ( 6.438 -2.757 -1.324) 7.127 6.914 ( 15.419 -17.131 -18.742) 29.706 7.119 ( 6.182 6.166 -1.851) 8.925 7.559 ( 5.718 7.774 -0.105) 9.651 7.784 ( 8.968 5.989 14.019) 17.687 8.573 ( -21.988 2.810 0.489) 22.172 8.818 ( -7.453 1.714 -5.541) 9.444 9.123 ( -6.217 -6.384 9.437) 12.979 9.393 ( -0.120 0.679 -14.778) 14.794 9.833 ( 4.993 -0.869 -0.571) 5.100 9.965 ( 1.379 6.470 2.122) 6.948 10.054 ( 5.815 -6.070 -3.647) 9.163 10.107 ( 6.843 -3.392 1.290) 7.746 10.355 ( -0.950 5.879 9.851) 11.511 10.610 ( -6.153 9.950 4.728) 12.619 13.183 ( -6.653 -6.752 2.731) 9.865 13.424 ( -2.770 -6.883 -14.932) 16.673 14.020 ( 12.261 -0.905 1.087) 12.343 14.209 ( 1.613 10.495 8.765) 13.768 ======================= Grid point 163 (65/116) ======================= q-point: (-0.20 -0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.769 ( 3.016 -6.004 -0.086) 6.720 2.888 ( -7.641 -4.733 -3.357) 9.595 3.605 ( 5.038 -9.932 -9.064) 14.359 3.760 ( -18.381 4.312 8.984) 20.908 4.557 ( 4.170 -7.168 0.787) 8.330 4.634 ( -3.525 10.695 5.916) 12.720 4.741 ( 0.916 1.261 -6.190) 6.383 4.917 ( -7.848 9.405 -9.703) 15.627 5.824 ( 4.750 -1.228 4.864) 6.909 5.921 ( 1.287 3.204 -0.462) 3.484 6.467 ( -2.330 2.620 21.898) 22.177 6.571 ( 10.558 -12.808 -9.815) 19.284 6.871 ( 11.184 -16.302 -14.228) 24.357 7.171 ( -9.636 2.953 -0.573) 10.094 7.674 ( 7.705 1.808 -1.200) 8.004 7.885 ( -16.081 10.701 0.733) 19.330 8.445 ( 3.566 0.711 13.150) 13.643 8.668 ( -5.897 1.680 -7.203) 9.459 9.104 ( 0.531 -1.814 9.776) 9.957 9.291 ( -2.873 1.972 -13.003) 13.462 9.901 ( 5.229 -3.654 -1.043) 6.464 10.010 ( -5.040 -0.814 0.132) 5.107 10.048 ( 3.196 0.013 1.613) 3.580 10.127 ( -1.462 1.292 -1.713) 2.597 10.569 ( 11.845 9.815 10.976) 18.897 10.767 ( 3.804 19.942 -0.937) 20.324 13.016 ( -6.338 -12.070 6.362) 15.044 13.168 ( -7.249 -10.834 -14.102) 19.204 14.229 ( 12.344 0.140 0.128) 12.345 14.347 ( -1.297 8.652 5.671) 10.426 ======================= Grid point 164 (66/116) ======================= q-point: (-0.10 0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.772 ( 0.778 -2.074 -2.449) 3.302 2.772 ( -2.185 -0.363 2.449) 3.302 3.608 ( 12.434 -8.010 -9.553) 17.607 3.608 ( -13.154 6.763 9.553) 17.607 4.578 ( -1.994 -1.185 -11.076) 11.317 4.578 ( -0.029 -2.319 11.076) 11.317 4.887 ( 1.933 8.437 -10.671) 13.741 4.887 ( 6.340 5.893 10.671) 13.741 5.950 ( -1.154 5.388 -2.815) 6.187 5.950 ( 5.243 1.694 2.815) 6.187 6.512 ( 5.547 -10.631 -12.272) 17.158 6.512 ( -11.980 -0.512 12.272) 17.158 6.825 ( 4.878 -17.085 -22.279) 28.497 6.825 ( -17.235 -4.319 22.279) 28.497 7.788 ( 6.368 -2.402 -4.470) 8.143 7.788 ( -5.265 4.314 4.470) 8.143 8.613 ( 2.309 3.910 -11.360) 12.234 8.613 ( 2.231 3.955 11.360) 12.234 9.204 ( -1.234 3.551 -10.616) 11.262 9.204 ( 3.692 0.707 10.616) 11.262 9.920 ( 2.868 -3.721 -2.469) 5.307 9.920 ( -4.657 0.623 2.469) 5.307 10.095 ( 3.206 -2.636 -4.748) 6.306 10.095 ( -3.886 1.458 4.748) 6.306 11.023 ( 3.070 25.265 -8.656) 26.882 11.023 ( 20.345 15.291 8.656) 26.882 12.824 ( -3.739 -18.156 -18.059) 25.880 12.824 ( -13.854 -12.316 18.059) 25.880 14.401 ( 10.158 -0.774 -12.514) 16.136 14.401 ( -5.749 8.410 12.514) 16.136 ======================= Grid point 172 (67/116) ======================= q-point: (-0.40 -0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.761 ( -0.000 -7.954 5.566) 9.708 3.397 ( 0.000 -17.712 -13.465) 22.249 3.935 ( -0.000 9.567 13.917) 16.888 4.074 ( 0.000 0.600 -5.406) 5.439 4.396 ( -0.000 13.836 3.875) 14.368 4.573 ( -0.000 -6.105 13.517) 14.832 4.978 ( 0.000 8.771 -19.440) 21.328 5.389 ( 0.000 7.718 -23.100) 24.356 5.659 ( 0.000 -7.236 -2.836) 7.771 5.986 ( -0.000 -14.203 9.258) 16.954 6.089 ( 0.000 -6.041 -0.328) 6.050 6.417 ( 0.000 -27.872 -15.142) 31.719 6.782 ( -0.000 0.435 4.305) 4.327 7.032 ( -0.000 13.501 6.678) 15.062 7.138 ( -0.000 22.055 17.573) 28.200 7.759 ( -0.000 -0.734 10.722) 10.747 8.918 ( 0.000 7.863 -9.484) 12.320 8.975 ( 0.000 5.138 -6.936) 8.631 9.328 ( 0.000 0.250 -15.609) 15.611 9.393 ( -0.000 -15.476 6.378) 16.739 9.774 ( 0.000 -2.930 -2.475) 3.836 9.837 ( -0.000 2.861 1.172) 3.092 9.955 ( -0.000 7.203 3.264) 7.909 9.961 ( -0.000 -5.641 7.005) 8.994 10.373 ( -0.000 5.619 10.320) 11.751 10.838 ( -0.000 4.194 8.545) 9.519 13.253 ( 0.000 -5.580 -19.596) 20.375 13.550 ( -0.000 -3.091 6.066) 6.808 13.709 ( 0.000 -6.592 -7.120) 9.703 14.185 ( -0.000 11.950 14.979) 19.162 ======================= Grid point 173 (68/116) ======================= q-point: (-0.30 -0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.707 ( 0.773 -9.534 1.943) 9.761 3.103 ( -4.686 -18.589 -11.981) 22.607 3.838 ( -14.457 2.658 2.321) 14.881 4.258 ( 5.254 6.328 2.210) 8.517 4.358 ( -7.569 -5.145 3.951) 9.968 4.684 ( 0.121 8.955 11.962) 14.944 4.873 ( -5.568 5.815 -16.047) 17.954 5.243 ( -7.125 7.626 -19.663) 22.261 5.703 ( 6.997 0.360 -0.496) 7.023 5.852 ( -2.406 -7.386 4.476) 8.965 6.113 ( 9.608 -20.777 -2.201) 22.997 6.215 ( 11.927 -11.929 -12.926) 21.252 6.829 ( -0.550 3.563 7.689) 8.493 7.135 ( -2.721 15.651 5.100) 16.684 7.581 ( 10.370 16.746 4.232) 20.147 7.830 ( 1.036 2.075 17.156) 17.312 8.814 ( -8.184 3.559 -16.471) 18.733 8.963 ( -6.971 2.885 4.864) 8.977 9.182 ( -6.206 -10.469 1.150) 12.224 9.300 ( 1.591 1.074 -11.308) 11.470 9.759 ( 2.289 -0.630 -1.031) 2.589 9.894 ( 4.284 -1.909 -2.047) 5.118 10.013 ( 4.864 -0.302 6.279) 7.949 10.056 ( 0.092 8.447 3.208) 9.036 10.504 ( -1.170 6.848 13.331) 15.033 10.883 ( -7.555 9.604 10.400) 16.046 13.042 ( 0.697 -12.962 -21.170) 24.832 13.456 ( -7.411 -6.073 4.147) 10.440 13.748 ( 12.375 -3.564 -5.423) 13.973 14.382 ( 0.365 9.159 14.783) 17.394 ======================= Grid point 174 (69/116) ======================= q-point: (-0.20 -0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.643 ( 3.269 -10.295 -1.627) 10.924 2.792 ( -0.754 -19.392 -10.260) 21.952 3.621 ( -13.580 3.292 -2.723) 14.236 4.124 ( -15.109 1.243 6.147) 16.359 4.417 ( 5.074 1.765 -6.407) 8.362 4.702 ( -2.733 -1.450 2.241) 3.820 4.918 ( -3.285 14.171 8.648) 16.923 5.107 ( -7.519 11.760 -12.085) 18.463 5.757 ( 3.175 -1.388 0.334) 3.481 5.902 ( 6.791 -1.107 0.766) 6.923 6.008 ( 14.160 -28.919 -9.746) 33.642 6.288 ( 11.513 -4.746 -13.330) 18.242 6.887 ( -5.767 4.492 14.077) 15.862 7.292 ( 0.698 11.620 0.863) 11.673 7.717 ( -3.275 6.183 5.536) 8.922 8.096 ( 6.331 12.011 4.894) 14.432 8.590 ( -13.147 1.345 -5.591) 14.350 8.759 ( -10.989 -6.277 1.480) 12.741 9.134 ( 0.424 0.376 5.818) 5.846 9.266 ( -0.374 4.728 -11.790) 12.708 9.802 ( 3.538 -1.395 -0.149) 3.806 9.917 ( 3.958 -4.192 -1.969) 6.092 10.116 ( -0.096 1.922 2.845) 3.435 10.158 ( 1.479 7.531 2.164) 7.974 10.627 ( 1.274 5.882 15.313) 16.453 10.979 ( -3.248 20.901 5.434) 21.839 12.790 ( 2.122 -18.111 -20.081) 27.125 13.274 ( -10.365 -9.571 7.693) 16.069 13.920 ( 15.880 -2.067 -7.993) 17.898 14.538 ( -1.326 6.905 13.636) 15.342 ======================= Grid point 183 (70/116) ======================= q-point: (-0.30 -0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.583 ( 0.000 -15.166 -1.661) 15.257 2.872 ( 0.000 -22.741 -12.634) 26.015 4.070 ( -0.000 0.274 4.966) 4.973 4.210 ( 0.000 11.927 -2.469) 12.180 4.434 ( -0.000 -8.059 4.176) 9.076 4.801 ( -0.000 -1.192 5.904) 6.023 4.886 ( 0.000 5.899 -10.857) 12.356 5.132 ( 0.000 -5.240 -19.773) 20.456 5.670 ( 0.000 9.194 -4.365) 10.177 5.762 ( -0.000 -12.848 2.594) 13.107 5.957 ( -0.000 -6.786 0.950) 6.852 6.034 ( 0.000 7.321 -5.399) 9.097 6.858 ( -0.000 6.021 0.675) 6.059 7.417 ( -0.000 15.019 5.512) 15.999 7.644 ( -0.000 15.928 5.246) 16.769 7.962 ( -0.000 3.521 17.931) 18.273 8.759 ( 0.000 -3.788 -16.728) 17.152 9.104 ( -0.000 3.673 9.932) 10.589 9.144 ( 0.000 1.430 -17.476) 17.534 9.247 ( -0.000 -3.236 3.302) 4.623 9.729 ( 0.000 0.347 -1.849) 1.881 9.847 ( 0.000 -0.047 -1.848) 1.849 10.008 ( -0.000 0.289 6.855) 6.861 10.161 ( -0.000 8.951 2.929) 9.418 10.670 ( -0.000 4.939 17.064) 17.764 11.121 ( -0.000 12.367 12.862) 17.843 12.742 ( 0.000 -17.833 -25.385) 31.022 13.502 ( 0.000 -5.911 -8.537) 10.384 13.551 ( -0.000 -5.509 7.157) 9.032 14.541 ( -0.000 6.171 14.942) 16.166 ======================= Grid point 184 (71/116) ======================= q-point: (-0.20 -0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.420 ( 3.296 -20.017 -5.753) 21.087 2.525 ( -2.326 -26.611 -11.920) 29.252 3.937 ( -16.045 7.089 1.163) 17.580 4.273 ( -1.073 -15.995 0.236) 16.033 4.354 ( 0.773 7.025 -4.664) 8.468 4.749 ( 4.530 -3.977 -2.703) 6.607 4.950 ( 5.621 -4.347 -10.731) 12.870 5.101 ( -0.088 7.438 6.944) 10.175 5.668 ( -1.531 -5.534 3.379) 6.663 5.726 ( 1.015 10.228 -13.720) 17.143 5.969 ( 1.226 -1.031 4.855) 5.113 6.080 ( -1.211 8.240 -5.552) 10.009 7.002 ( 4.556 10.035 3.307) 11.506 7.487 ( -6.701 13.440 2.645) 15.249 7.849 ( 1.518 8.296 4.226) 9.434 8.126 ( 3.636 8.300 10.835) 14.124 8.622 ( -0.805 -2.623 -11.275) 11.604 8.939 ( -13.275 -5.580 -4.407) 15.059 9.137 ( 0.501 1.272 -7.324) 7.451 9.318 ( -0.645 8.455 8.644) 12.109 9.744 ( 2.399 -0.134 -1.025) 2.612 9.841 ( 0.895 -0.926 -2.106) 2.469 10.098 ( 4.570 1.677 4.730) 6.787 10.257 ( -0.573 8.603 2.286) 8.920 10.782 ( -2.394 1.387 18.313) 18.521 11.291 ( -4.842 19.233 9.878) 22.157 12.423 ( 2.861 -21.150 -24.781) 32.704 13.344 ( -5.189 -10.545 1.843) 11.897 13.628 ( 10.543 -3.532 -3.406) 11.629 14.680 ( 0.231 3.768 14.375) 14.863 ======================= Grid point 194 (72/116) ======================= q-point: (-0.20 -0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.125 ( 0.000 -26.213 -8.446) 27.540 2.198 ( 0.000 -31.476 -13.293) 34.168 3.830 ( 0.000 -54.354 -5.532) 54.635 4.207 ( -0.000 4.574 7.651) 8.914 4.328 ( 0.000 12.170 -13.192) 17.948 4.651 ( 0.000 10.558 -12.657) 16.482 5.063 ( -0.000 14.564 5.190) 15.461 5.183 ( -0.000 2.568 11.051) 11.345 5.658 ( 0.000 5.808 -18.942) 19.812 5.687 ( -0.000 -4.894 5.411) 7.296 5.917 ( -0.000 -6.954 7.974) 10.580 6.353 ( 0.000 28.342 -2.956) 28.496 7.092 ( -0.000 17.943 2.823) 18.163 7.685 ( 0.000 12.081 -3.330) 12.531 7.908 ( -0.000 7.130 4.715) 8.548 8.262 ( -0.000 8.014 9.681) 12.568 8.519 ( 0.000 -3.797 -9.190) 9.944 8.961 ( 0.000 0.610 -14.841) 14.854 9.078 ( 0.000 -6.112 -2.274) 6.522 9.496 ( -0.000 10.470 13.737) 17.272 9.711 ( 0.000 -0.569 -1.421) 1.530 9.826 ( 0.000 1.224 -2.949) 3.193 10.098 ( -0.000 1.172 4.994) 5.130 10.354 ( -0.000 8.940 0.718) 8.969 10.919 ( -0.000 -2.710 20.269) 20.449 11.587 ( -0.000 19.431 11.783) 22.725 12.023 ( 0.000 -23.375 -26.241) 35.142 13.254 ( 0.000 -7.630 -11.356) 13.681 13.507 ( -0.000 -8.692 7.325) 11.367 14.788 ( -0.000 1.256 14.604) 14.658 ======================= Grid point 229 (73/116) ======================= q-point: ( 0.20 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.367 ( -0.000 0.000 36.260) 36.260 1.367 ( -0.000 0.000 36.260) 36.260 2.373 ( -0.000 0.000 60.795) 60.795 4.313 ( 0.000 -0.000 -7.437) 7.437 4.313 ( 0.000 -0.000 -7.437) 7.437 5.296 ( 0.000 -0.000 -3.748) 3.748 5.296 ( 0.000 -0.000 -3.748) 3.748 5.366 ( 0.000 -0.000 -2.117) 2.117 5.688 ( 0.000 -0.000 -26.479) 26.479 5.825 ( -0.000 0.000 12.141) 12.141 5.825 ( -0.000 0.000 12.141) 12.141 7.692 ( 0.000 -0.000 -7.294) 7.294 7.692 ( 0.000 -0.000 -7.294) 7.294 7.906 ( -0.000 0.000 10.968) 10.968 8.124 ( 0.000 -0.000 -5.122) 5.122 8.407 ( 0.000 -0.000 -9.386) 9.386 8.407 ( 0.000 -0.000 -9.386) 9.386 8.612 ( -0.000 0.000 4.030) 4.030 9.363 ( 0.000 -0.000 -28.163) 28.163 9.752 ( 0.000 -0.000 -9.916) 9.916 9.753 ( -0.000 0.000 8.313) 8.313 9.753 ( -0.000 0.000 8.313) 8.313 10.531 ( 0.000 -0.000 -5.328) 5.328 10.531 ( 0.000 -0.000 -5.328) 5.328 11.172 ( -0.000 0.000 12.003) 12.003 11.172 ( -0.000 0.000 12.003) 12.003 12.581 ( 0.000 -0.000 -7.035) 7.035 12.581 ( 0.000 -0.000 -7.035) 7.035 13.243 ( -0.000 0.000 12.252) 12.252 13.904 ( -0.000 0.000 6.154) 6.154 ======================= Grid point 230 (74/116) ======================= q-point: ( 0.30 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.597 ( 7.174 4.142 32.090) 33.142 1.843 ( 14.238 8.220 34.408) 38.134 2.945 ( 19.624 11.330 47.945) 53.030 4.146 ( -4.632 -2.674 -11.878) 13.027 4.403 ( 6.537 3.774 -5.617) 9.409 5.091 ( -13.183 -7.611 -5.421) 16.159 5.246 ( -9.262 -5.347 3.270) 11.184 5.421 ( -5.295 -3.057 -19.295) 20.240 5.427 ( 7.271 4.198 0.128) 8.396 5.768 ( -4.466 -2.578 2.819) 5.877 6.112 ( 10.829 6.252 15.002) 19.530 7.468 ( -10.027 -5.789 -9.649) 15.072 7.509 ( -17.172 -9.914 2.713) 20.014 7.969 ( -11.922 -6.883 -10.644) 17.402 8.000 ( 2.160 1.247 -0.752) 2.606 8.225 ( -0.687 -0.397 -7.477) 7.519 8.579 ( 11.172 6.450 -4.705) 13.731 8.601 ( -4.187 -2.418 0.742) 4.892 9.202 ( 0.291 0.168 -24.639) 24.641 9.633 ( -4.446 -2.567 2.885) 5.888 9.809 ( 0.623 0.359 6.533) 6.572 9.828 ( 2.132 1.231 -0.634) 2.542 10.434 ( -3.826 -2.209 -5.273) 6.879 10.501 ( -0.868 -0.501 -3.300) 3.448 10.832 ( -17.899 -10.334 9.598) 22.787 11.691 ( 19.992 11.542 17.971) 29.255 12.209 ( -11.967 -6.909 -15.796) 20.987 12.779 ( 4.313 2.490 3.604) 6.148 13.402 ( 8.895 5.135 7.990) 13.013 14.055 ( 8.748 5.051 -3.406) 10.660 ======================= Grid point 231 (75/116) ======================= q-point: ( 0.40 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.033 ( 16.074 9.280 24.563) 30.787 2.344 ( 12.799 7.389 32.360) 35.575 3.655 ( 21.317 12.307 23.778) 34.224 3.953 ( -6.827 -3.942 -11.841) 14.225 4.521 ( 6.277 3.624 -6.039) 9.434 4.689 ( -16.932 -9.776 -6.244) 20.524 5.081 ( -7.575 -4.374 14.478) 16.915 5.293 ( 1.553 0.897 -15.551) 15.654 5.622 ( 8.750 5.052 6.699) 12.123 5.643 ( -7.438 -4.294 -0.775) 8.623 6.470 ( 12.591 7.270 16.180) 21.753 7.060 ( -24.896 -14.374 6.653) 29.507 7.154 ( -13.063 -7.542 -10.347) 18.291 7.610 ( -12.461 -7.194 -13.118) 19.471 7.946 ( -5.110 -2.950 -5.380) 7.985 8.147 ( -4.654 -2.687 -11.366) 12.572 8.469 ( -5.912 -3.413 0.136) 6.828 8.782 ( 8.076 4.663 -0.005) 9.325 9.083 ( 0.751 0.433 -18.130) 18.151 9.608 ( -0.919 -0.531 7.278) 7.355 9.849 ( 0.738 0.426 -3.085) 3.200 9.869 ( 1.635 0.944 5.985) 6.276 10.301 ( -5.363 -3.096 -5.269) 8.131 10.460 ( -3.443 -1.988 -2.591) 4.745 10.559 ( -8.786 -5.073 5.638) 11.607 11.888 ( -6.497 -3.751 -23.040) 24.230 12.204 ( 15.265 8.813 19.297) 26.135 12.839 ( -2.795 -1.614 14.660) 15.011 13.697 ( 14.572 8.413 1.721) 16.914 14.174 ( 6.066 3.502 -11.054) 13.086 ======================= Grid point 232 (76/116) ======================= q-point: ( 0.50 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.546 ( 17.827 10.292 16.290) 26.251 2.780 ( 9.683 5.590 27.599) 29.778 3.721 ( -8.133 -4.696 -3.834) 10.143 4.022 ( 3.446 1.990 5.574) 6.849 4.376 ( -8.521 -4.920 -3.324) 10.385 4.513 ( -1.857 -1.072 -5.144) 5.573 5.242 ( 0.046 0.026 -11.588) 11.588 5.258 ( 13.178 7.608 16.815) 22.678 5.457 ( -5.313 -3.068 -10.270) 11.963 5.888 ( 9.333 5.388 14.844) 18.343 6.416 ( -25.400 -14.665 1.396) 29.363 6.786 ( -14.691 -8.482 -9.325) 19.358 6.993 ( 13.734 7.929 27.209) 31.493 7.282 ( -12.146 -7.013 -10.310) 17.407 7.749 ( -8.405 -4.853 -7.437) 12.227 7.844 ( -13.761 -7.945 -12.394) 20.152 8.396 ( -0.642 -0.371 -4.862) 4.918 8.927 ( 5.138 2.966 1.023) 6.020 9.016 ( 1.304 0.753 -11.225) 11.326 9.647 ( -1.294 -0.747 7.928) 8.068 9.826 ( -0.663 -0.383 -2.062) 2.199 9.952 ( 2.410 1.391 5.853) 6.481 10.145 ( -5.871 -3.390 -4.920) 8.376 10.261 ( -10.676 -6.164 0.045) 12.327 10.580 ( 7.446 4.299 -6.670) 10.882 11.650 ( -1.601 -0.925 -26.143) 26.208 12.517 ( 1.894 1.093 16.463) 16.608 12.903 ( -0.130 -0.075 22.524) 22.524 14.033 ( 15.699 9.064 -1.284) 18.173 14.189 ( 2.506 1.447 -14.230) 14.521 ======================= Grid point 233 (77/116) ======================= q-point: ( 0.60 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.884 ( 3.838 2.216 6.652) 7.993 3.036 ( -0.710 -0.410 18.343) 18.361 3.690 ( 6.421 3.707 7.791) 10.755 4.002 ( -5.011 -2.893 10.916) 12.355 4.258 ( -2.260 -1.305 0.895) 2.759 4.495 ( 3.467 2.002 -8.054) 8.994 5.108 ( -6.360 -3.672 -4.987) 8.876 5.346 ( 4.283 2.473 -23.981) 24.485 5.612 ( 3.767 2.175 9.796) 10.718 5.861 ( -13.549 -7.823 4.807) 16.367 6.274 ( 12.020 6.940 15.018) 20.449 6.417 ( -14.449 -8.342 -6.782) 18.010 6.847 ( -25.675 -14.823 -2.912) 29.789 7.475 ( -1.397 -0.806 21.908) 21.968 7.568 ( -1.779 -1.027 -13.178) 13.337 7.577 ( 11.832 6.831 -0.588) 13.676 8.341 ( -0.677 -0.391 -9.086) 9.119 8.993 ( 0.998 0.576 -5.838) 5.951 9.035 ( 4.756 2.746 0.378) 5.505 9.582 ( -8.566 -4.946 6.778) 11.991 9.836 ( 1.260 0.727 -1.224) 1.901 9.991 ( -4.720 -2.725 -3.154) 6.297 10.037 ( 1.578 0.911 3.429) 3.883 10.059 ( -5.228 -3.019 -2.855) 6.678 10.746 ( 12.637 7.296 -13.326) 19.762 11.491 ( 0.999 0.577 -25.194) 25.220 12.533 ( -7.947 -4.588 18.634) 20.771 13.073 ( 1.314 0.759 22.595) 22.645 14.112 ( -1.351 -0.780 -15.191) 15.271 14.351 ( 14.309 8.262 -2.939) 16.782 ======================= Grid point 234 (78/116) ======================= q-point: (-0.30 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.830 ( -9.364 -5.406 2.976) 11.215 2.982 ( -10.366 -5.985 8.944) 14.942 3.969 ( 9.808 5.663 8.119) 13.935 3.973 ( -6.350 -3.666 15.682) 17.311 4.273 ( 1.457 0.841 6.416) 6.632 4.584 ( 9.970 5.756 -6.007) 12.985 5.003 ( 1.363 0.787 -10.510) 10.627 5.307 ( 4.879 2.817 -23.460) 24.127 5.442 ( -10.072 -5.815 14.017) 18.214 5.969 ( 8.016 4.628 -1.236) 9.339 6.037 ( -22.024 -12.716 1.689) 25.487 6.239 ( -21.690 -12.523 -1.951) 25.122 6.625 ( 10.950 6.322 10.159) 16.220 7.360 ( -1.929 -1.114 -2.488) 3.340 7.585 ( 8.198 4.733 -9.769) 13.603 8.076 ( 14.769 8.527 24.242) 29.640 8.264 ( -0.753 -0.435 -9.713) 9.752 8.974 ( -0.555 -0.320 -2.795) 2.867 9.145 ( 4.893 2.825 0.198) 5.653 9.408 ( -8.435 -4.870 2.675) 10.100 9.792 ( -2.410 -1.392 -4.428) 5.230 9.882 ( -3.504 -2.023 -1.703) 4.389 10.063 ( 4.952 2.859 -0.724) 5.764 10.083 ( 1.217 0.703 0.435) 1.472 10.944 ( 13.778 7.955 -18.365) 24.298 11.375 ( 1.383 0.798 -21.359) 21.418 12.439 ( -12.248 -7.071 22.941) 26.950 13.207 ( -0.928 -0.536 19.778) 19.807 13.950 ( -4.945 -2.855 -14.611) 15.688 14.607 ( 11.143 6.433 -4.955) 13.788 ======================= Grid point 235 (79/116) ======================= q-point: (-0.20 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.545 ( -17.904 -10.337 2.986) 20.888 2.688 ( -21.477 -12.400 7.378) 25.874 4.026 ( 5.431 3.136 14.882) 16.149 4.137 ( 4.458 2.574 -0.767) 5.204 4.401 ( 5.202 3.003 10.909) 12.453 4.745 ( -28.958 -16.719 -6.028) 33.977 4.822 ( 12.152 7.016 -1.864) 14.155 5.230 ( 1.163 0.671 -18.151) 18.200 5.456 ( 1.682 0.971 16.731) 16.843 5.767 ( 1.426 0.824 1.401) 2.162 5.982 ( -0.349 -0.202 0.551) 0.683 6.042 ( -0.011 -0.006 -5.778) 5.778 6.847 ( 7.971 4.602 1.735) 9.366 7.443 ( 8.870 5.121 1.998) 10.435 7.751 ( 10.443 6.029 -6.590) 13.742 8.215 ( 1.812 1.046 -7.962) 8.233 8.428 ( 4.830 2.789 18.580) 19.399 8.940 ( -1.752 -1.012 1.753) 2.677 9.171 ( -4.791 -2.766 4.193) 6.941 9.365 ( 7.115 4.108 -7.673) 11.242 9.730 ( -1.039 -0.600 -2.798) 3.044 9.822 ( -1.614 -0.932 0.741) 2.006 10.100 ( 1.137 0.656 -3.099) 3.365 10.196 ( 7.090 4.093 -0.643) 8.212 11.049 ( 5.104 2.947 -24.118) 24.828 11.357 ( 9.363 5.406 -13.324) 17.158 12.272 ( -16.794 -9.696 25.780) 32.259 13.274 ( -3.151 -1.819 16.241) 16.643 13.732 ( -7.206 -4.160 -12.173) 14.745 14.766 ( 6.863 3.963 -8.509) 11.628 ======================= Grid point 240 (80/116) ======================= q-point: ( 0.30 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.888 ( -0.000 15.396 31.045) 34.653 2.021 ( -0.000 15.610 33.361) 36.832 3.180 ( -0.000 9.586 44.944) 45.955 4.059 ( 0.000 -5.161 -12.732) 13.738 4.389 ( 0.000 12.271 -9.329) 15.415 5.159 ( 0.000 -5.049 -0.559) 5.080 5.212 ( 0.000 -11.284 -20.043) 23.001 5.288 ( -0.000 -6.711 5.367) 8.593 5.450 ( 0.000 7.523 -0.469) 7.537 5.770 ( -0.000 -8.172 5.740) 9.986 6.174 ( -0.000 9.997 11.124) 14.956 7.376 ( 0.000 -17.434 -2.135) 17.564 7.606 ( 0.000 -8.499 -5.837) 10.311 7.884 ( 0.000 -10.336 -3.404) 10.882 7.964 ( 0.000 -5.245 -17.419) 18.191 8.257 ( 0.000 -1.200 -1.139) 1.654 8.374 ( 0.000 1.500 -5.240) 5.451 8.696 ( 0.000 6.656 -1.086) 6.744 9.079 ( 0.000 3.046 -19.902) 20.133 9.612 ( 0.000 -0.253 -8.227) 8.231 9.831 ( -0.000 -1.645 4.547) 4.836 9.873 ( -0.000 0.825 9.972) 10.006 10.381 ( 0.000 -6.481 -1.473) 6.647 10.498 ( 0.000 1.070 -5.796) 5.893 10.891 ( -0.000 -20.996 7.361) 22.249 11.815 ( -0.000 26.471 19.267) 32.740 12.040 ( 0.000 -24.615 -13.720) 28.181 12.861 ( 0.000 17.877 -3.453) 18.208 13.412 ( -0.000 0.853 11.362) 11.394 14.051 ( 0.000 7.703 -2.018) 7.963 ======================= Grid point 241 (81/116) ======================= q-point: ( 0.40 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.204 ( -0.122 18.958 26.930) 32.934 2.464 ( 8.271 12.642 32.443) 35.788 3.570 ( 12.756 1.369 16.248) 20.702 3.963 ( -1.599 3.186 -4.359) 5.631 4.472 ( 2.388 12.680 -11.457) 17.256 4.822 ( -14.334 -10.288 -10.478) 20.521 5.146 ( 1.443 -6.432 -6.823) 9.487 5.252 ( -3.939 -1.624 14.073) 14.704 5.599 ( 6.212 6.479 8.939) 12.668 5.690 ( -4.467 -5.737 0.412) 7.283 6.416 ( 10.697 6.893 10.965) 16.798 7.130 ( -7.921 -20.872 2.192) 22.432 7.299 ( -15.196 -14.223 -4.550) 21.305 7.631 ( -10.522 -8.831 -20.107) 24.352 7.835 ( 3.388 -11.533 -7.341) 14.085 8.149 ( -3.766 3.417 -11.256) 12.352 8.540 ( 10.591 -2.652 1.060) 10.970 8.704 ( -6.115 8.019 0.960) 10.130 9.003 ( -0.506 3.653 -14.443) 14.906 9.597 ( 3.236 1.776 -6.817) 7.752 9.837 ( -0.070 -3.658 4.698) 5.954 9.915 ( -1.934 0.509 9.040) 9.259 10.300 ( -2.483 -4.756 -2.276) 5.828 10.460 ( -0.559 -0.733 -3.960) 4.066 10.658 ( -8.674 -15.933 5.801) 19.046 11.693 ( -1.860 -21.325 -18.301) 28.163 12.274 ( 8.530 23.311 19.978) 31.864 12.996 ( -1.449 11.346 3.663) 12.011 13.557 ( 9.273 2.226 5.438) 10.978 14.107 ( 1.820 5.669 -7.368) 9.473 ======================= Grid point 242 (82/116) ======================= q-point: ( 0.50 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.573 ( 6.139 16.420 20.116) 26.683 2.871 ( 7.035 5.451 30.063) 31.352 3.677 ( 3.714 -4.850 -7.695) 9.825 4.038 ( 0.900 3.011 5.905) 6.690 4.480 ( -9.842 -4.362 -5.131) 11.925 4.530 ( -2.050 8.988 -12.551) 15.573 5.075 ( 3.919 -6.279 -7.534) 10.561 5.354 ( 1.199 8.054 18.134) 19.878 5.499 ( -9.735 -6.105 -4.808) 12.457 5.876 ( 10.036 5.820 16.543) 20.205 6.565 ( -11.625 -15.684 1.107) 19.554 6.889 ( -11.069 -14.850 -0.627) 18.532 6.948 ( 8.304 -0.444 13.736) 16.057 7.289 ( -7.330 -6.070 -17.145) 19.609 7.690 ( -1.933 -10.700 -7.729) 13.340 8.016 ( -8.775 5.295 -17.622) 20.386 8.505 ( -12.816 2.353 2.872) 13.343 8.771 ( 8.017 -1.434 -0.261) 8.148 8.971 ( 1.342 2.525 -7.235) 7.779 9.662 ( 5.522 2.435 -3.212) 6.837 9.802 ( -2.135 -4.672 2.567) 5.742 9.960 ( 1.143 -0.353 7.489) 7.584 10.179 ( -5.131 -2.693 -4.452) 7.308 10.393 ( -9.790 -4.847 2.151) 11.134 10.458 ( 2.456 -7.195 -1.526) 7.754 11.390 ( 2.404 -16.806 -22.012) 27.798 12.673 ( 1.121 15.727 16.895) 23.109 13.094 ( -2.071 7.444 14.596) 16.515 13.796 ( 15.041 2.311 -3.028) 15.516 14.127 ( 1.685 5.122 -10.573) 11.868 ======================= Grid point 243 (83/116) ======================= q-point: ( 0.60 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.887 ( 4.319 6.623 9.987) 12.738 3.124 ( 2.827 -4.434 21.441) 22.076 3.679 ( 2.877 2.324 4.406) 5.752 4.087 ( -0.497 -1.675 8.145) 8.331 4.252 ( -5.033 -5.800 -2.324) 8.023 4.537 ( -2.151 12.804 -10.506) 16.702 5.037 ( 2.920 -8.430 -8.450) 12.288 5.217 ( -6.980 -5.307 -16.097) 18.330 5.619 ( 5.599 7.711 16.348) 18.923 6.080 ( -19.288 -16.134 5.764) 25.798 6.221 ( 10.376 3.095 13.546) 17.341 6.545 ( -11.010 -7.927 -2.371) 13.773 7.028 ( -10.887 -5.122 -9.116) 15.095 7.399 ( 18.721 6.204 9.010) 21.683 7.523 ( -2.638 -3.499 -7.324) 8.535 7.743 ( -16.093 5.126 -4.174) 17.398 8.338 ( -7.102 1.032 -5.579) 9.090 8.869 ( 7.176 -3.796 -0.215) 8.121 8.997 ( 2.224 1.624 -1.437) 3.106 9.702 ( -6.446 -5.452 5.488) 10.070 9.768 ( 6.389 1.043 -4.605) 7.944 10.002 ( 0.508 -4.291 2.040) 4.778 10.049 ( -5.630 0.397 -2.073) 6.013 10.179 ( -10.091 -1.212 0.691) 10.187 10.504 ( 10.119 -2.535 -6.875) 12.493 11.196 ( 7.509 -13.642 -21.550) 26.587 12.790 ( -8.846 6.098 15.089) 18.524 13.269 ( -1.273 9.722 19.647) 21.958 13.952 ( 7.299 -4.155 -12.513) 15.070 14.208 ( 9.326 9.024 -6.888) 14.692 ======================= Grid point 244 (84/116) ======================= q-point: (-0.30 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.911 ( -5.203 -4.554 2.744) 7.440 3.131 ( -6.481 -8.361 12.008) 16.003 3.854 ( 6.544 -2.240 0.787) 6.961 4.013 ( 0.667 -6.939 17.128) 18.492 4.382 ( 9.292 8.577 8.337) 15.146 4.527 ( -5.059 6.822 -7.824) 11.548 4.843 ( -0.130 -12.229 -8.275) 14.766 5.097 ( 4.728 -0.671 -18.022) 18.644 5.674 ( -11.080 -4.097 11.978) 16.824 5.915 ( 3.660 4.209 4.354) 7.076 6.191 ( -7.837 -8.599 -1.326) 11.710 6.582 ( -22.200 -2.431 2.389) 22.461 6.677 ( -0.890 8.794 9.289) 12.822 7.321 ( -5.905 -2.304 -17.551) 18.661 7.501 ( 3.666 7.354 -8.087) 11.529 8.025 ( 16.986 4.647 19.767) 26.473 8.233 ( -2.168 2.362 -4.975) 5.918 8.933 ( 4.583 -4.292 1.799) 6.532 9.048 ( 3.934 0.388 -1.203) 4.132 9.521 ( -9.617 -8.989 2.423) 13.385 9.804 ( -1.732 0.078 -2.148) 2.761 9.931 ( -3.552 0.405 -2.668) 4.461 9.996 ( 1.959 1.105 -1.365) 2.631 10.116 ( -1.985 2.849 0.073) 3.473 10.640 ( 14.385 0.040 -11.926) 18.686 11.100 ( 9.508 -11.122 -18.277) 23.412 12.748 ( -12.277 0.947 18.683) 22.376 13.424 ( -4.955 9.234 17.355) 20.274 13.863 ( -0.217 -6.018 -14.080) 15.314 14.440 ( 12.373 7.182 -7.437) 16.124 ======================= Grid point 245 (85/116) ======================= q-point: (-0.20 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.727 ( -11.715 -6.606 0.513) 13.459 2.914 ( -15.553 -12.305 8.566) 21.602 3.833 ( 8.669 -15.707 4.388) 18.469 4.188 ( 2.336 6.307 9.632) 11.748 4.409 ( -0.461 -6.360 -1.462) 6.542 4.693 ( 10.306 6.340 1.034) 12.144 4.872 ( 8.155 2.620 2.919) 9.049 5.071 ( 4.720 -1.066 -12.970) 13.843 5.628 ( -5.295 6.134 8.781) 11.949 5.935 ( -3.050 -5.325 -4.321) 7.506 5.947 ( -26.366 -5.878 9.759) 28.722 6.116 ( -7.526 2.500 1.070) 8.003 6.892 ( -1.032 11.928 1.812) 12.109 7.262 ( 12.673 -1.704 -7.568) 14.859 7.657 ( 8.177 10.970 -4.851) 14.517 8.118 ( 2.004 0.293 -13.188) 13.343 8.472 ( 8.428 2.240 20.688) 22.450 8.965 ( 1.007 -4.235 7.348) 8.541 9.112 ( 5.513 -2.897 -2.963) 6.897 9.309 ( -4.510 -5.102 -3.254) 7.547 9.756 ( -2.676 1.997 -1.252) 3.566 9.869 ( -3.822 1.214 0.496) 4.041 10.086 ( 2.820 3.160 -1.512) 4.497 10.125 ( 3.350 3.659 -3.833) 6.269 10.791 ( 11.575 1.455 -17.449) 20.989 11.089 ( 12.503 -5.869 -12.532) 18.650 12.631 ( -15.906 -4.170 22.578) 27.931 13.478 ( -7.581 4.289 9.568) 12.939 13.706 ( -3.412 -3.531 -7.936) 9.332 14.621 ( 8.918 4.745 -10.332) 14.449 ======================= Grid point 251 (86/116) ======================= q-point: ( 0.40 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.591 ( -0.000 18.951 27.066) 33.041 2.719 ( -0.000 16.889 29.579) 34.061 3.478 ( 0.000 -4.465 -3.194) 5.490 4.015 ( -0.000 5.676 2.397) 6.161 4.509 ( 0.000 14.098 -16.413) 21.636 4.738 ( 0.000 -11.828 -16.318) 20.154 5.067 ( -0.000 -7.318 2.522) 7.741 5.382 ( -0.000 1.596 16.391) 16.468 5.669 ( -0.000 6.117 12.640) 14.043 5.713 ( -0.000 -0.884 6.803) 6.860 6.427 ( -0.000 4.490 7.232) 8.513 7.008 ( -0.000 -22.740 4.549) 23.191 7.231 ( 0.000 -22.604 -5.428) 23.246 7.505 ( 0.000 -10.498 -27.408) 29.350 7.597 ( 0.000 -7.586 -12.352) 14.496 8.176 ( -0.000 -10.454 3.910) 11.161 8.391 ( 0.000 8.391 -8.115) 11.673 8.876 ( -0.000 7.988 4.572) 9.204 8.984 ( 0.000 7.076 -10.160) 12.381 9.526 ( 0.000 3.475 -12.360) 12.839 9.827 ( -0.000 -5.344 6.533) 8.440 10.005 ( -0.000 -0.955 10.988) 11.030 10.269 ( -0.000 -5.549 1.071) 5.652 10.400 ( 0.000 -5.289 -7.391) 9.088 10.616 ( -0.000 -13.827 6.387) 15.231 11.375 ( 0.000 -24.635 -16.694) 29.758 12.585 ( -0.000 28.186 20.159) 34.653 13.122 ( 0.000 13.673 -4.099) 14.274 13.534 ( -0.000 -1.298 9.466) 9.554 14.092 ( 0.000 3.660 -8.792) 9.523 ======================= Grid point 252 (87/116) ======================= q-point: ( 0.50 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.875 ( -3.432 17.460 22.355) 28.572 3.017 ( -0.319 3.165 25.910) 26.105 3.513 ( 8.697 6.127 -7.228) 12.862 4.067 ( 0.292 -0.305 0.875) 0.971 4.443 ( 0.524 -7.088 -15.334) 16.901 4.598 ( -3.193 12.230 -15.948) 20.349 4.974 ( -2.901 -9.954 2.472) 10.659 5.432 ( -1.666 -1.838 -2.692) 3.660 5.729 ( -10.058 7.859 21.447) 24.958 5.887 ( 6.692 5.186 17.662) 19.586 6.572 ( 0.730 -3.701 3.297) 5.010 6.779 ( 0.826 -23.094 12.436) 26.243 6.918 ( -4.472 -14.298 -8.511) 17.230 7.211 ( -3.651 -6.784 -19.036) 20.536 7.508 ( 4.319 -8.942 -11.635) 15.296 8.044 ( -4.083 -3.329 -6.822) 8.620 8.500 ( 6.862 1.317 -3.364) 7.755 8.922 ( -0.486 1.909 -8.921) 9.136 8.971 ( -10.644 12.047 9.472) 18.658 9.523 ( 5.341 3.040 -13.783) 15.091 9.816 ( -0.575 -5.740 7.714) 9.633 10.016 ( -3.090 -3.425 9.383) 10.455 10.197 ( -2.802 -3.718 -1.908) 5.031 10.318 ( 3.316 -8.791 -2.882) 9.828 10.505 ( -5.908 -6.543 5.547) 10.416 11.054 ( 0.380 -21.042 -17.637) 27.459 12.971 ( -0.773 23.621 18.120) 29.781 13.222 ( 2.147 9.355 0.214) 9.601 13.624 ( 6.289 -0.508 4.079) 7.513 14.071 ( 1.746 2.295 -10.837) 11.214 ======================= Grid point 253 (88/116) ======================= q-point: ( 0.60 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.053 ( -6.408 11.257 12.058) 17.696 3.105 ( 3.482 -10.592 14.016) 17.910 3.718 ( 2.875 9.408 8.181) 12.795 4.070 ( 4.847 -0.932 3.636) 6.131 4.287 ( -6.157 -8.080 -7.431) 12.586 4.593 ( -0.025 15.054 -18.041) 23.497 4.861 ( 1.299 -10.776 -0.169) 10.856 5.217 ( -10.621 -6.795 -15.357) 19.870 5.835 ( -5.885 9.882 25.355) 27.842 6.153 ( 7.561 -1.427 10.169) 12.752 6.245 ( -14.585 -15.916 5.939) 22.390 6.547 ( -3.892 -13.130 -3.412) 14.113 7.041 ( -1.459 0.201 -11.002) 11.100 7.184 ( 19.166 6.257 3.274) 20.425 7.434 ( 4.364 -7.848 -0.732) 9.009 7.902 ( -5.976 2.986 -14.099) 15.602 8.510 ( -6.436 -3.934 3.542) 8.333 8.795 ( -5.256 3.121 -8.085) 10.136 9.023 ( -2.521 4.351 10.875) 11.981 9.562 ( 7.409 -1.486 -13.892) 15.814 9.791 ( -2.266 -2.465 6.622) 7.420 9.963 ( -1.102 -6.157 -0.202) 6.258 10.144 ( -2.772 2.085 3.464) 4.902 10.309 ( 4.950 -5.406 -0.386) 7.340 10.361 ( -9.848 -2.901 4.008) 11.021 10.799 ( 5.320 -18.159 -18.018) 26.128 13.105 ( -9.899 8.499 13.191) 18.553 13.450 ( 6.056 13.177 6.840) 16.034 13.735 ( 5.872 -1.321 -2.194) 6.406 14.093 ( 6.655 3.909 -9.983) 12.619 ======================= Grid point 254 (89/116) ======================= q-point: ( 0.70 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.004 ( -9.103 -1.809 2.777) 9.687 3.121 ( 2.767 -12.134 8.657) 15.161 3.850 ( -3.959 1.484 4.916) 6.484 4.033 ( -2.466 -11.637 8.959) 14.892 4.287 ( 10.530 5.412 5.468) 13.042 4.615 ( -1.953 9.563 -16.532) 19.198 4.763 ( -4.420 -8.417 -1.126) 9.573 4.926 ( -0.087 -4.286 -13.575) 14.236 5.887 ( -11.258 -5.437 10.541) 16.353 5.986 ( -3.740 -0.057 9.061) 9.803 6.184 ( -1.156 -5.543 5.834) 8.130 6.648 ( 13.572 6.314 2.895) 15.247 6.907 ( -12.252 3.306 -3.424) 13.144 7.298 ( 2.934 0.810 -19.498) 19.734 7.556 ( -8.866 5.612 0.471) 10.503 7.850 ( 12.780 -0.238 0.585) 12.795 8.358 ( -8.357 0.990 10.268) 13.276 8.762 ( 5.772 -5.407 -5.791) 9.802 9.078 ( -2.145 1.521 10.239) 10.572 9.505 ( -0.399 -9.130 -9.506) 13.187 9.814 ( 1.164 3.489 1.256) 3.887 9.908 ( 1.298 -0.896 -3.025) 3.412 10.107 ( -9.693 2.066 4.253) 10.784 10.212 ( -6.630 1.269 1.632) 6.945 10.388 ( 9.513 -1.167 -3.211) 10.108 10.687 ( 12.122 -14.687 -14.996) 24.239 13.066 ( -11.335 2.618 15.604) 19.463 13.603 ( 3.076 -0.142 -9.849) 10.320 13.782 ( -2.650 6.496 10.066) 12.270 14.247 ( 12.403 5.359 -9.465) 16.497 ======================= Grid point 255 (90/116) ======================= q-point: (-0.20 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.825 ( -8.434 -4.671 -0.412) 9.650 3.041 ( -5.581 -12.003 6.345) 14.679 3.657 ( -4.318 -12.199 3.668) 13.450 4.137 ( 10.771 -9.746 -3.684) 14.985 4.373 ( -5.341 -0.901 9.256) 10.724 4.638 ( 6.073 6.889 3.049) 9.677 4.728 ( 6.473 5.454 -11.349) 14.158 4.917 ( 6.867 -5.763 0.630) 8.987 5.799 ( -4.592 3.344 5.263) 7.744 5.901 ( -2.479 -4.004 -2.688) 5.423 6.254 ( -3.742 5.706 16.457) 17.816 6.564 ( -29.885 -0.014 2.994) 30.035 6.965 ( 11.342 0.374 -11.439) 16.114 7.088 ( -9.470 10.079 -6.214) 15.162 7.576 ( 7.150 5.670 -2.323) 9.416 7.991 ( 7.048 -0.703 -9.409) 11.777 8.466 ( 5.338 1.232 14.663) 15.653 8.787 ( 9.200 -10.453 -2.581) 14.163 9.119 ( -1.250 0.790 11.013) 11.112 9.305 ( -5.249 -7.953 -7.537) 12.150 9.832 ( -3.483 3.872 -0.536) 5.235 9.975 ( -2.233 3.835 2.394) 5.042 10.013 ( 2.542 2.408 -2.056) 4.060 10.147 ( -3.317 1.306 -1.905) 4.042 10.545 ( 10.673 3.943 -8.979) 14.494 10.725 ( 14.914 -6.915 -9.155) 18.817 12.969 ( -13.765 -2.366 18.531) 23.205 13.483 ( -0.355 -10.021 -13.543) 16.851 13.875 ( -7.057 12.314 12.633) 19.001 14.432 ( 11.438 4.145 -11.385) 16.662 ======================= Grid point 262 (91/116) ======================= q-point: ( 0.50 0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.035 ( -0.000 -6.904 13.866) 15.489 3.354 ( -0.000 14.356 25.374) 29.153 3.509 ( -0.000 22.536 -0.858) 22.552 4.056 ( 0.000 0.869 -4.183) 4.272 4.204 ( 0.000 -15.920 -15.835) 22.455 4.648 ( 0.000 14.161 -18.937) 23.646 4.939 ( -0.000 -11.146 5.614) 12.480 5.396 ( 0.000 -2.046 -9.136) 9.362 5.928 ( -0.000 0.707 14.181) 14.198 6.163 ( -0.000 17.117 29.185) 33.835 6.548 ( -0.000 -3.562 12.439) 12.939 6.645 ( -0.000 -22.547 6.659) 23.510 6.670 ( 0.000 -17.534 -17.171) 24.541 7.059 ( 0.000 -7.129 -15.870) 17.398 7.313 ( 0.000 -9.581 -9.153) 13.251 7.982 ( -0.000 -14.377 5.759) 15.488 8.472 ( 0.000 14.257 -14.581) 20.392 8.897 ( 0.000 1.419 -4.621) 4.834 9.255 ( -0.000 13.447 9.995) 16.755 9.412 ( 0.000 2.382 -15.845) 16.023 9.817 ( -0.000 -4.398 7.634) 8.810 10.053 ( -0.000 -9.649 5.785) 11.250 10.172 ( 0.000 -6.033 -0.701) 6.074 10.181 ( -0.000 -5.687 1.551) 5.895 10.488 ( -0.000 -12.205 1.097) 12.254 10.820 ( 0.000 -10.288 -8.544) 13.373 13.237 ( 0.000 11.043 -7.920) 13.590 13.336 ( -0.000 21.232 16.516) 26.899 13.604 ( -0.000 -2.443 8.432) 8.779 13.991 ( 0.000 -0.358 -11.648) 11.654 ======================= Grid point 263 (92/116) ======================= q-point: ( 0.60 0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.020 ( 1.485 -9.892 6.570) 11.968 3.422 ( -15.348 11.270 10.569) 21.778 3.848 ( 0.822 8.202 9.414) 12.513 3.962 ( 7.194 -0.853 0.124) 7.245 4.155 ( 7.626 -1.130 -8.397) 11.399 4.632 ( -2.464 11.886 -19.077) 22.611 4.814 ( -5.157 -11.840 5.229) 13.933 5.238 ( -8.051 -2.827 -14.950) 17.214 6.025 ( 5.012 -6.487 7.008) 10.785 6.282 ( -11.723 -7.959 4.644) 14.911 6.313 ( -9.389 0.671 17.876) 20.203 6.441 ( -2.697 -11.654 -3.075) 12.351 6.925 ( 18.660 7.930 1.616) 20.339 6.963 ( 4.513 -3.366 -3.906) 6.853 7.234 ( 8.645 -11.534 -1.206) 14.465 7.889 ( -1.347 -8.355 3.655) 9.218 8.517 ( 0.270 10.101 -12.672) 16.207 8.865 ( -3.748 1.819 -4.716) 6.293 9.310 ( -7.490 6.220 4.330) 10.655 9.390 ( -0.168 3.160 -6.494) 7.224 9.825 ( -0.218 -2.222 5.890) 6.299 9.924 ( -2.791 -8.118 -1.641) 8.740 10.155 ( 4.133 -6.057 1.219) 7.434 10.188 ( 4.032 -5.622 4.800) 8.421 10.362 ( 0.828 -10.987 -3.357) 11.518 10.684 ( -9.436 -1.031 1.141) 9.560 13.290 ( 3.764 2.604 -6.660) 8.081 13.491 ( -6.620 8.315 4.258) 11.450 13.755 ( 5.886 8.879 12.819) 16.668 13.952 ( 4.005 0.574 -9.440) 10.271 ======================= Grid point 264 (93/116) ======================= q-point: ( 0.70 0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.988 ( 2.402 -10.994 4.698) 12.195 3.220 ( -15.940 -1.040 -1.550) 16.049 3.853 ( 4.618 -9.665 5.016) 11.828 4.099 ( -11.878 -1.270 -1.164) 12.002 4.282 ( 7.433 11.037 13.834) 19.195 4.589 ( 0.496 7.925 -21.379) 22.806 4.685 ( 1.312 -8.901 3.929) 9.818 4.955 ( -11.809 -0.074 -11.910) 16.772 5.972 ( 0.761 -12.047 -2.106) 12.254 6.011 ( -8.470 -10.918 3.801) 14.332 6.391 ( -4.538 7.339 21.543) 23.207 6.445 ( 7.447 4.631 -6.979) 11.207 7.019 ( 8.744 0.053 -5.942) 10.572 7.079 ( 2.609 -1.213 -5.826) 6.498 7.496 ( 18.751 -2.474 7.696) 20.419 7.821 ( -5.341 0.873 2.190) 5.839 8.510 ( -1.417 0.791 -0.667) 1.754 8.727 ( -10.583 3.227 -6.974) 13.079 9.261 ( -7.582 -0.151 11.362) 13.660 9.334 ( 0.883 -2.566 -12.063) 12.365 9.846 ( 0.409 -0.582 1.350) 1.525 9.859 ( 1.635 2.027 -0.710) 2.700 10.191 ( 6.092 -6.741 -1.469) 9.204 10.250 ( 8.049 -12.824 -3.329) 15.502 10.295 ( -1.793 5.234 6.504) 8.539 10.504 ( -13.810 3.949 3.092) 14.693 13.303 ( -0.669 -3.412 3.791) 5.144 13.426 ( -3.531 -0.949 -8.440) 9.198 13.988 ( 7.829 5.607 2.391) 9.922 14.044 ( 3.515 9.318 1.714) 10.105 ======================= Grid point 265 (94/116) ======================= q-point: (-0.20 0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.947 ( -8.527 -5.252 -3.601) 10.642 2.947 ( -0.285 -10.010 3.601) 10.642 3.816 ( 5.974 -16.645 -5.700) 18.581 3.816 ( -17.402 -3.149 5.700) 18.581 4.542 ( 5.003 4.625 -17.711) 18.977 4.542 ( 1.504 6.645 17.711) 18.977 4.753 ( -5.543 2.320 -9.403) 11.159 4.753 ( 4.781 -3.640 9.403) 11.159 5.884 ( -1.109 -2.718 -3.829) 4.825 5.884 ( -1.799 -2.319 3.829) 4.825 6.528 ( 9.711 -0.838 -23.147) 25.116 6.528 ( -5.581 7.991 23.147) 25.116 7.097 ( 7.257 -3.311 -11.761) 14.211 7.097 ( -6.496 4.630 11.761) 14.211 7.710 ( 13.236 -7.463 -3.410) 15.572 7.710 ( -13.081 7.731 3.410) 15.572 8.556 ( -1.472 0.024 -15.055) 15.127 8.556 ( 0.757 -1.263 15.055) 15.127 9.227 ( -0.717 -3.921 -12.997) 13.595 9.227 ( -3.037 -2.582 12.997) 13.595 9.916 ( 3.624 3.658 -1.277) 5.306 9.916 ( 1.356 4.968 1.277) 5.306 10.154 ( -0.234 -7.453 -4.734) 8.833 10.154 ( -6.338 -3.930 4.734) 8.833 10.459 ( 2.456 9.547 -5.960) 11.519 10.459 ( 7.040 6.900 5.960) 11.519 13.259 ( 1.706 -10.786 -17.699) 20.797 13.259 ( -10.194 -3.915 17.699) 20.797 14.181 ( 13.243 2.504 -13.015) 18.736 14.181 ( -4.453 12.721 13.015) 18.736 ======================= Grid point 274 (95/116) ======================= q-point: ( 0.60 0.60 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.963 ( -0.000 -8.011 5.157) 9.527 3.650 ( 0.000 -15.765 -12.428) 20.075 3.895 ( -0.000 5.842 18.534) 19.433 3.917 ( 0.000 11.499 -6.268) 13.097 4.148 ( -0.000 13.858 10.231) 17.226 4.644 ( 0.000 11.811 -21.448) 24.485 4.804 ( -0.000 -10.962 8.251) 13.720 5.200 ( 0.000 -0.616 -17.052) 17.063 5.903 ( -0.000 -15.825 1.687) 15.915 6.154 ( 0.000 -6.789 -12.748) 14.444 6.329 ( -0.000 -17.634 4.283) 18.147 6.743 ( -0.000 2.051 6.330) 6.654 6.796 ( 0.000 8.169 -9.546) 12.564 6.882 ( -0.000 -0.766 18.465) 18.481 7.007 ( -0.000 -8.809 10.548) 13.742 7.879 ( -0.000 -5.480 11.157) 12.430 8.547 ( 0.000 16.241 -21.540) 26.977 8.910 ( -0.000 3.162 0.856) 3.276 9.240 ( 0.000 -0.062 -15.174) 15.174 9.591 ( -0.000 4.253 9.954) 10.824 9.842 ( -0.000 -1.483 4.917) 5.135 9.856 ( 0.000 -7.037 -3.516) 7.866 9.990 ( 0.000 -14.445 -0.458) 14.452 10.097 ( -0.000 -5.171 2.078) 5.573 10.350 ( -0.000 2.255 6.814) 7.177 10.825 ( -0.000 2.837 9.375) 9.795 13.184 ( 0.000 0.670 -15.872) 15.886 13.658 ( -0.000 -3.108 9.292) 9.798 13.719 ( 0.000 0.638 -10.566) 10.586 14.009 ( -0.000 14.481 12.343) 19.027 ======================= Grid point 275 (96/116) ======================= q-point: (-0.30 -0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.908 ( -0.580 -8.909 3.526) 9.599 3.344 ( -7.840 -13.751 -10.981) 19.265 3.827 ( -7.575 1.252 3.903) 8.613 4.177 ( 5.165 3.848 1.774) 6.681 4.381 ( 3.576 10.231 9.012) 14.095 4.586 ( -4.426 9.764 -15.105) 18.523 4.685 ( -7.331 -5.634 5.185) 10.601 5.046 ( -5.897 1.614 -12.188) 13.635 5.789 ( 4.945 -11.835 -2.400) 13.049 6.027 ( -4.452 -7.714 -2.048) 9.139 6.234 ( 5.018 -4.896 -6.370) 9.473 6.620 ( 6.066 -20.486 -2.494) 21.511 6.850 ( 3.201 11.875 -6.772) 14.040 6.941 ( 0.191 -6.208 19.200) 20.180 7.340 ( 11.875 11.249 9.794) 19.065 7.918 ( -0.986 -0.612 14.238) 14.285 8.533 ( -2.557 12.342 -20.656) 24.198 8.910 ( -6.618 4.336 2.805) 8.395 9.168 ( 2.199 -0.741 -13.613) 13.809 9.493 ( -9.920 -10.602 6.330) 15.839 9.794 ( 1.269 -3.152 -0.921) 3.520 9.892 ( 2.379 3.230 2.026) 4.494 9.966 ( 4.428 -3.227 0.092) 5.480 10.100 ( 3.672 -4.094 2.345) 5.979 10.435 ( -2.003 7.189 10.449) 12.840 10.824 ( -11.583 4.396 11.512) 16.912 13.098 ( 4.430 -6.182 -18.603) 20.098 13.577 ( -6.205 -2.608 5.670) 8.800 13.756 ( 8.763 -2.051 -7.892) 11.970 14.243 ( 0.557 14.193 13.478) 19.581 ======================= Grid point 285 (97/116) ======================= q-point: (-0.30 -0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.844 ( -0.000 -11.088 2.173) 11.299 3.169 ( 0.000 -16.690 -11.430) 20.229 4.016 ( 0.000 7.208 -1.086) 7.290 4.126 ( -0.000 -1.624 3.751) 4.087 4.440 ( 0.000 3.646 -2.732) 4.556 4.622 ( 0.000 12.611 -14.459) 19.186 4.845 ( -0.000 3.733 12.197) 12.756 5.039 ( 0.000 1.929 -5.627) 5.948 5.611 ( 0.000 -7.306 -4.255) 8.455 6.015 ( 0.000 0.478 -5.648) 5.668 6.091 ( 0.000 -11.202 0.377) 11.209 6.225 ( 0.000 -33.227 -4.101) 33.479 6.769 ( 0.000 4.605 -5.117) 6.884 7.219 ( -0.000 8.553 10.988) 13.924 7.394 ( -0.000 14.633 11.332) 18.507 8.023 ( -0.000 0.972 15.963) 15.993 8.539 ( 0.000 12.165 -24.564) 27.411 9.050 ( -0.000 6.305 7.532) 9.823 9.061 ( 0.000 -1.164 -11.561) 11.619 9.449 ( 0.000 -14.414 -0.316) 14.418 9.747 ( -0.000 -3.083 0.234) 3.092 9.856 ( -0.000 -1.449 1.138) 1.842 10.021 ( -0.000 7.604 3.495) 8.368 10.059 ( -0.000 -1.812 3.324) 3.786 10.623 ( -0.000 10.168 16.307) 19.217 11.050 ( -0.000 4.762 14.497) 15.260 12.859 ( 0.000 -10.264 -22.740) 24.949 13.516 ( 0.000 -2.967 -13.915) 14.228 13.710 ( -0.000 -4.921 11.282) 12.309 14.445 ( -0.000 12.537 12.351) 17.599 ======================= Grid point 342 (98/116) ======================= q-point: ( 0.30 0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.015 ( -0.000 0.000 34.710) 34.710 2.015 ( -0.000 0.000 34.710) 34.710 3.396 ( -0.000 0.000 49.743) 49.743 4.105 ( 0.000 -0.000 -16.143) 16.143 4.105 ( 0.000 -0.000 -16.143) 16.143 5.196 ( 0.000 -0.000 -26.008) 26.008 5.299 ( -0.000 0.000 5.132) 5.132 5.299 ( -0.000 0.000 5.132) 5.132 5.386 ( -0.000 0.000 6.364) 6.364 6.000 ( -0.000 0.000 5.267) 5.267 6.000 ( -0.000 0.000 5.267) 5.267 7.581 ( 0.000 -0.000 -3.478) 3.478 7.581 ( 0.000 -0.000 -3.478) 3.478 7.882 ( 0.000 -0.000 -25.164) 25.164 8.130 ( -0.000 0.000 13.058) 13.058 8.220 ( 0.000 -0.000 -11.150) 11.150 8.220 ( 0.000 -0.000 -11.150) 11.150 8.651 ( -0.000 0.000 1.211) 1.211 8.940 ( 0.000 -0.000 -14.670) 14.670 9.531 ( 0.000 -0.000 -14.106) 14.106 9.908 ( -0.000 0.000 8.453) 8.453 9.908 ( -0.000 0.000 8.453) 8.453 10.431 ( 0.000 -0.000 -5.704) 5.704 10.431 ( 0.000 -0.000 -5.704) 5.704 11.413 ( -0.000 0.000 14.212) 14.212 11.413 ( -0.000 0.000 14.212) 14.212 12.423 ( 0.000 -0.000 -10.246) 10.246 12.423 ( 0.000 -0.000 -10.246) 10.246 13.482 ( -0.000 0.000 13.519) 13.519 13.997 ( -0.000 0.000 3.358) 3.358 ======================= Grid point 343 (99/116) ======================= q-point: ( 0.40 0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.179 ( 2.428 1.402 31.357) 31.482 2.465 ( 13.563 7.831 33.638) 37.105 3.724 ( 5.225 3.016 33.952) 34.484 3.871 ( -3.837 -2.215 -18.503) 19.026 4.198 ( 9.723 5.614 -15.854) 19.427 4.914 ( -11.639 -6.720 -17.361) 21.955 5.197 ( -4.577 -2.643 0.886) 5.359 5.395 ( -4.085 -2.358 14.790) 15.523 5.540 ( 9.773 5.642 12.644) 16.947 5.798 ( -8.773 -5.065 -1.953) 10.317 6.300 ( 14.082 8.130 4.065) 16.761 7.350 ( -12.292 -7.097 -2.374) 14.391 7.562 ( -10.605 -6.123 4.307) 12.981 7.616 ( -8.411 -4.856 -29.316) 30.883 7.977 ( -6.500 -3.753 -2.770) 8.001 8.019 ( -2.924 -1.688 -14.190) 14.586 8.516 ( 13.908 8.030 -1.000) 16.090 8.635 ( -3.895 -2.249 3.266) 5.559 8.877 ( 0.957 0.553 -9.954) 10.015 9.486 ( 4.159 2.401 -13.669) 14.488 9.937 ( -0.265 -0.153 7.428) 7.434 9.957 ( -2.173 -1.254 9.830) 10.145 10.331 ( -3.735 -2.156 -6.032) 7.415 10.439 ( 1.387 0.801 -3.998) 4.307 11.006 ( -20.751 -11.980 10.406) 26.123 11.910 ( -18.006 -10.396 -16.846) 26.759 12.015 ( 22.139 12.782 17.323) 30.880 12.781 ( 15.991 9.232 -3.512) 18.796 13.575 ( 1.951 1.127 10.586) 10.823 14.025 ( 1.134 0.655 -1.493) 1.986 ======================= Grid point 344 (100/116) ======================= q-point: ( 0.50 0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.483 ( 9.241 5.335 24.235) 26.480 2.944 ( 10.899 6.293 33.005) 35.323 3.721 ( -0.837 -0.483 -13.695) 13.729 3.977 ( 5.893 3.402 8.044) 10.536 4.314 ( 7.273 4.199 -12.614) 15.154 4.550 ( -12.213 -7.051 -10.934) 17.844 5.111 ( -3.002 -1.733 -1.273) 3.693 5.437 ( -1.910 -1.103 24.260) 24.360 5.573 ( -9.657 -5.575 -7.521) 13.450 5.867 ( 11.001 6.352 18.721) 22.624 6.623 ( 10.313 5.954 0.335) 11.913 7.038 ( -14.976 -8.646 -1.816) 17.388 7.231 ( -17.330 -10.005 10.556) 22.624 7.260 ( -7.081 -4.088 -24.948) 26.254 7.845 ( -5.255 -3.034 -3.815) 7.167 7.860 ( -3.969 -2.292 -18.440) 19.001 8.489 ( -9.527 -5.500 -0.549) 11.014 8.756 ( 8.740 5.046 -1.657) 10.227 8.882 ( 2.735 1.579 -1.981) 3.728 9.549 ( 8.351 4.821 -11.444) 14.965 9.925 ( -6.031 -3.482 9.544) 11.815 9.994 ( 1.233 0.712 7.379) 7.515 10.198 ( -5.002 -2.888 -5.981) 8.315 10.437 ( -0.347 -0.200 -1.367) 1.424 10.653 ( -16.020 -9.249 5.847) 19.401 11.473 ( -10.535 -6.082 -22.090) 25.218 12.530 ( 14.325 8.271 16.273) 23.204 13.063 ( 8.586 4.957 8.588) 13.117 13.718 ( 8.323 4.805 1.488) 9.725 14.016 ( 0.560 0.323 -7.320) 7.348 ======================= Grid point 345 (101/116) ======================= q-point: ( 0.60 0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.826 ( 9.646 5.569 13.932) 17.837 3.304 ( 3.334 1.925 28.937) 29.192 3.678 ( 1.601 0.924 -1.236) 2.223 4.112 ( 5.254 3.033 1.236) 6.191 4.309 ( -0.070 -0.040 -12.497) 12.497 4.310 ( -3.549 -2.049 -7.763) 8.778 5.053 ( -1.093 -0.631 -3.196) 3.436 5.280 ( -11.776 -6.799 -10.462) 17.157 5.621 ( 4.872 2.813 22.511) 23.203 6.224 ( 10.557 6.095 19.654) 23.128 6.422 ( -23.044 -13.305 -0.612) 26.616 6.690 ( -15.491 -8.944 -1.434) 17.945 7.032 ( -3.045 -1.758 -16.604) 16.973 7.281 ( 10.647 6.147 -3.762) 12.856 7.582 ( -11.609 -6.702 -16.127) 20.971 7.742 ( -2.135 -1.233 14.672) 14.878 8.277 ( -6.286 -3.629 -8.575) 11.235 8.889 ( 5.462 3.153 -3.499) 7.212 8.949 ( 2.171 1.253 4.410) 5.073 9.683 ( 8.738 5.045 -8.809) 13.394 9.829 ( -7.082 -4.089 7.614) 11.173 10.045 ( -4.101 -2.368 -3.802) 6.073 10.070 ( 0.027 0.016 4.408) 4.408 10.294 ( -15.282 -8.823 4.523) 18.216 10.477 ( 1.702 0.983 -6.280) 6.580 11.201 ( -2.053 -1.185 -22.412) 22.537 12.801 ( 2.341 1.351 14.563) 14.812 13.282 ( 4.107 2.371 18.440) 19.040 13.956 ( 14.444 8.339 -6.702) 17.975 13.961 ( -0.469 -0.271 -11.115) 11.129 ======================= Grid point 346 (102/116) ======================= q-point: ( 0.70 0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.977 ( -1.401 -0.809 2.983) 3.393 3.367 ( -10.184 -5.880 17.302) 20.919 3.809 ( 8.695 5.020 5.519) 11.457 4.215 ( -2.477 -1.430 -5.100) 5.847 4.304 ( 10.659 6.154 5.529) 13.493 4.312 ( 5.497 3.174 -1.426) 6.505 4.971 ( -8.836 -5.101 -9.400) 13.873 5.026 ( 0.199 0.115 -4.560) 4.566 5.846 ( -1.803 -1.041 12.509) 12.681 5.930 ( -13.523 -7.807 4.967) 16.386 6.360 ( -13.920 -8.037 -0.759) 16.092 6.554 ( 9.323 5.382 14.925) 18.402 6.788 ( -18.791 -10.849 -2.931) 21.895 7.264 ( -0.716 -0.413 -19.005) 19.023 7.302 ( 0.480 0.277 -16.150) 16.159 8.079 ( 14.584 8.420 29.046) 33.574 8.123 ( -1.668 -0.963 -14.243) 14.373 8.974 ( 5.011 2.893 -5.160) 7.753 9.015 ( 0.242 0.139 8.031) 8.036 9.687 ( -8.382 -4.839 2.503) 9.997 9.803 ( 1.968 1.136 -1.105) 2.527 9.923 ( -3.438 -1.985 -4.042) 5.665 10.003 ( -8.011 -4.625 -2.229) 9.515 10.095 ( -0.902 -0.521 2.047) 2.296 10.526 ( 6.991 4.036 -11.186) 13.795 11.085 ( 2.144 1.238 -18.695) 18.859 12.870 ( -3.953 -2.282 18.086) 18.653 13.445 ( 0.297 0.172 18.006) 18.010 13.858 ( -2.388 -1.379 -12.503) 12.804 14.231 ( 14.586 8.421 -9.989) 19.582 ======================= Grid point 353 (103/116) ======================= q-point: ( 0.40 0.40 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.451 ( -0.000 9.934 30.339) 31.924 2.627 ( -0.000 12.898 32.865) 35.305 3.642 ( 0.000 -12.278 -10.964) 16.461 3.982 ( -0.000 3.529 19.269) 19.589 4.099 ( 0.000 14.721 -21.733) 26.249 4.825 ( 0.000 -7.557 -19.723) 21.121 5.229 ( -0.000 -7.754 8.062) 11.186 5.515 ( -0.000 -2.541 19.913) 20.075 5.600 ( -0.000 9.806 14.246) 17.295 5.808 ( 0.000 -7.094 -0.713) 7.130 6.268 ( 0.000 12.431 -2.073) 12.603 7.379 ( -0.000 -13.485 3.582) 13.952 7.435 ( 0.000 -3.862 -35.448) 35.658 7.567 ( 0.000 -10.291 -0.327) 10.296 7.764 ( 0.000 -16.989 -9.196) 19.319 8.215 ( 0.000 5.445 -11.641) 12.851 8.328 ( -0.000 -1.650 7.669) 7.845 8.737 ( -0.000 7.371 4.445) 8.608 8.842 ( 0.000 2.379 -6.374) 6.804 9.380 ( 0.000 2.872 -15.077) 15.348 9.953 ( -0.000 -3.675 7.339) 8.208 10.053 ( -0.000 2.116 9.539) 9.771 10.319 ( 0.000 -1.855 -4.990) 5.323 10.391 ( 0.000 0.528 -6.055) 6.078 11.064 ( -0.000 -25.930 11.622) 28.416 11.772 ( 0.000 -27.338 -15.311) 31.333 12.148 ( -0.000 29.727 17.170) 34.330 12.756 ( 0.000 21.953 -8.009) 23.368 13.629 ( -0.000 -1.541 11.911) 12.010 14.017 ( 0.000 0.388 -2.783) 2.810 ======================= Grid point 354 (104/116) ======================= q-point: ( 0.50 0.40 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.688 ( -3.363 13.785 25.696) 29.354 3.054 ( 9.306 10.752 31.927) 34.950 3.500 ( 6.062 -7.941 -16.192) 19.026 4.055 ( -1.458 9.582 -3.383) 10.266 4.186 ( 6.126 4.330 -7.942) 10.925 4.573 ( -7.532 -7.477 -14.717) 18.145 5.160 ( -4.698 -6.936 7.544) 11.273 5.527 ( -2.625 -8.055 0.724) 8.502 5.730 ( -8.327 4.771 17.192) 19.689 5.884 ( 7.865 7.132 19.765) 22.436 6.481 ( 12.602 9.216 -3.628) 16.028 7.137 ( -5.325 -5.129 -31.077) 31.945 7.173 ( -9.998 -11.409 2.676) 15.404 7.318 ( -8.292 -22.555 3.053) 24.224 7.681 ( 8.256 -13.387 -5.888) 16.794 7.947 ( -16.205 3.510 -11.028) 19.913 8.555 ( 13.561 -3.217 1.786) 14.052 8.731 ( -10.129 8.916 -4.444) 14.208 8.885 ( 1.175 4.863 6.207) 7.973 9.374 ( 6.603 3.596 -14.774) 16.577 9.966 ( 0.564 -4.914 7.611) 9.077 10.096 ( -3.795 1.146 10.065) 10.818 10.221 ( -4.800 -1.736 -5.792) 7.720 10.387 ( 2.995 -1.606 -5.020) 6.062 10.803 ( -11.144 -18.642 10.528) 24.136 11.356 ( -6.469 -21.660 -18.213) 29.029 12.606 ( 7.505 24.538 16.183) 30.337 12.997 ( 10.467 14.521 -3.953) 18.332 13.685 ( 1.314 -1.518 8.442) 8.677 13.985 ( -0.426 0.184 -6.801) 6.816 ======================= Grid point 355 (105/116) ======================= q-point: ( 0.60 0.40 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.915 ( -0.393 11.063 17.001) 20.287 3.369 ( 6.488 -6.905 13.900) 16.822 3.585 ( 9.354 7.774 7.226) 14.147 4.119 ( 0.719 12.292 -7.329) 14.329 4.207 ( 2.724 -2.893 -10.675) 11.391 4.331 ( -5.449 -1.417 -10.532) 11.942 5.062 ( -3.542 -7.781 7.134) 11.134 5.303 ( -8.667 -9.397 -11.502) 17.196 5.818 ( -5.026 7.137 25.104) 26.578 6.203 ( 10.780 3.234 15.516) 19.168 6.560 ( -9.370 -10.697 -0.845) 14.245 6.799 ( -8.983 -13.357 -9.500) 18.691 6.961 ( -6.181 0.239 -12.411) 13.867 7.133 ( 7.230 -3.791 -2.123) 8.435 7.633 ( -4.193 -7.925 -0.652) 8.989 7.716 ( 0.200 0.473 -8.054) 8.070 8.504 ( -17.709 6.586 -2.524) 19.062 8.750 ( 8.792 -2.232 -1.770) 9.242 8.997 ( 0.268 4.747 10.175) 11.231 9.470 ( 11.543 2.170 -13.763) 18.093 9.931 ( -4.567 -6.403 7.907) 11.152 10.069 ( -3.617 -4.333 -3.589) 6.689 10.121 ( -3.402 2.520 5.862) 7.231 10.381 ( 3.000 -3.125 -5.251) 6.807 10.512 ( -15.093 -10.617 8.550) 20.338 11.004 ( -0.121 -14.564 -19.343) 24.213 12.947 ( -0.720 14.983 13.052) 19.884 13.301 ( 12.143 8.390 5.313) 15.687 13.758 ( 4.973 -1.026 1.158) 5.208 13.945 ( 0.968 3.590 -9.968) 10.639 ======================= Grid point 356 (106/116) ======================= q-point: ( 0.70 0.40 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.025 ( -3.201 1.438 4.688) 5.856 3.435 ( 5.114 -13.640 9.674) 17.487 3.802 ( -0.769 5.830 9.018) 10.766 4.156 ( -0.093 0.993 -7.187) 7.256 4.235 ( 5.845 14.826 -20.823) 26.222 4.300 ( 5.959 0.783 15.095) 16.247 4.969 ( -9.922 -12.525 -10.165) 18.938 5.007 ( 0.469 -6.783 6.759) 9.587 5.967 ( -2.391 5.993 17.130) 18.305 6.144 ( -18.075 -13.678 3.584) 22.948 6.397 ( -2.649 -12.172 3.831) 13.033 6.592 ( 6.172 1.221 2.438) 6.747 6.841 ( -4.622 1.175 -7.316) 8.733 7.159 ( 0.611 1.746 -17.497) 17.594 7.392 ( -15.023 6.487 -11.788) 20.168 7.903 ( 14.295 -4.372 7.018) 16.514 8.299 ( -10.606 8.972 5.900) 15.093 8.841 ( 7.388 -3.650 -1.961) 8.471 9.096 ( -1.048 3.074 11.838) 12.275 9.582 ( 10.248 -3.332 -12.058) 16.172 9.835 ( -4.491 -3.758 5.453) 8.002 9.939 ( -3.322 -3.396 -4.935) 6.850 10.109 ( -6.824 -1.074 4.791) 8.406 10.218 ( -13.793 -2.071 2.660) 14.199 10.384 ( 4.584 -1.326 -6.367) 7.957 10.849 ( 7.343 -10.426 -15.280) 19.902 13.067 ( -5.541 6.651 14.745) 17.099 13.549 ( 5.208 3.114 6.837) 9.141 13.774 ( -0.398 -1.902 -2.706) 3.332 14.040 ( 10.664 9.206 -11.413) 18.131 ======================= Grid point 364 (107/116) ======================= q-point: ( 0.50 0.50 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.059 ( -0.000 16.911 23.381) 28.855 3.260 ( -0.000 13.181 29.192) 32.030 3.272 ( 0.000 -4.555 -16.762) 17.370 4.091 ( 0.000 13.352 -27.663) 30.717 4.115 ( -0.000 -6.184 8.046) 10.148 4.483 ( 0.000 -6.475 -11.442) 13.146 5.177 ( -0.000 -9.529 9.204) 13.249 5.444 ( 0.000 -8.161 -8.286) 11.630 5.952 ( -0.000 5.607 14.221) 15.286 6.093 ( -0.000 9.875 32.025) 33.513 6.398 ( 0.000 9.955 -9.969) 14.089 6.949 ( 0.000 -3.735 -29.609) 29.843 7.104 ( -0.000 -21.966 3.798) 22.292 7.225 ( -0.000 -24.099 3.777) 24.393 7.429 ( 0.000 -7.954 -3.466) 8.677 8.174 ( 0.000 7.440 -14.820) 16.582 8.281 ( -0.000 -11.945 6.998) 13.845 8.816 ( 0.000 3.987 -5.738) 6.987 9.061 ( -0.000 13.067 12.020) 17.754 9.259 ( 0.000 3.545 -15.491) 15.892 9.955 ( -0.000 -5.095 7.054) 8.702 10.202 ( -0.000 -0.028 9.804) 9.804 10.236 ( 0.000 -1.271 -4.245) 4.431 10.262 ( 0.000 -5.964 -7.556) 9.626 10.791 ( -0.000 -17.204 12.736) 21.405 11.079 ( 0.000 -23.931 -15.180) 28.339 12.884 ( -0.000 25.279 9.459) 26.990 13.029 ( 0.000 17.888 -3.484) 18.224 13.714 ( -0.000 -3.098 9.748) 10.229 13.935 ( 0.000 -1.153 -8.593) 8.670 ======================= Grid point 365 (108/116) ======================= q-point: ( 0.60 0.50 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.170 ( 5.517 -4.848 -7.715) 10.652 3.241 ( -10.359 14.222 13.857) 22.396 3.676 ( 9.238 13.836 25.601) 30.532 4.030 ( 3.063 3.595 -26.026) 26.451 4.133 ( 4.362 -4.264 5.127) 7.969 4.347 ( -4.694 2.133 -10.457) 11.659 5.095 ( -4.444 -11.526 9.870) 15.812 5.263 ( -5.638 -7.886 -12.379) 15.723 6.096 ( 6.409 1.063 4.635) 7.980 6.205 ( -10.040 9.671 16.193) 21.367 6.554 ( 1.693 -1.978 1.674) 3.095 6.694 ( -5.528 -12.648 -14.167) 19.780 6.936 ( 5.730 -13.193 -0.298) 14.386 7.023 ( -4.173 -6.084 2.872) 7.916 7.439 ( 9.006 -10.067 6.960) 15.196 7.886 ( -16.185 4.930 -11.535) 20.477 8.465 ( 15.923 -7.581 0.387) 17.640 8.776 ( -6.711 4.655 -5.098) 9.628 9.200 ( -4.148 9.782 10.703) 15.082 9.253 ( 4.323 4.305 -11.747) 13.237 9.951 ( -0.249 -5.832 6.787) 8.952 10.065 ( -5.245 -7.354 -5.241) 10.443 10.239 ( 0.058 -2.225 2.124) 3.076 10.251 ( 0.876 -1.072 0.818) 1.608 10.651 ( -3.039 -16.478 5.246) 17.558 10.780 ( -6.935 -12.026 -6.637) 15.387 13.142 ( 12.141 8.922 -7.743) 16.941 13.241 ( -3.963 21.148 10.121) 23.778 13.758 ( 1.607 -0.530 9.443) 9.594 13.878 ( 1.136 0.204 -9.734) 9.802 ======================= Grid point 366 (109/116) ======================= q-point: ( 0.70 0.50 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.197 ( 8.622 -8.701 -2.915) 12.591 3.197 ( -11.846 3.116 2.915) 12.591 3.996 ( 6.007 1.067 -17.374) 18.414 3.996 ( -2.079 5.735 17.374) 18.414 4.271 ( -2.821 9.880 -12.552) 16.222 4.271 ( 9.967 2.497 12.552) 16.222 4.970 ( -10.613 -8.712 -10.897) 17.530 4.970 ( -2.238 -13.547 10.897) 17.530 6.201 ( 2.199 -6.126 -7.396) 9.852 6.201 ( -6.405 -1.158 7.396) 9.852 6.393 ( -1.362 -9.628 -13.000) 16.234 6.393 ( -7.657 -5.994 13.000) 16.234 7.006 ( 7.562 -1.034 -9.345) 12.066 7.006 ( -4.677 6.032 9.345) 12.066 7.653 ( -9.767 9.038 -14.473) 19.661 7.653 ( 12.711 -3.939 14.473) 19.661 8.618 ( -0.811 -2.018 -8.725) 8.992 8.618 ( -1.342 -1.711 8.725) 8.992 9.285 ( 8.908 -1.987 -15.776) 18.226 9.285 ( -6.175 6.722 15.776) 18.226 9.900 ( -2.118 -5.674 -5.247) 8.013 9.900 ( -3.855 -4.671 5.247) 8.013 10.249 ( 4.516 -2.022 -5.664) 7.521 10.249 ( -4.009 2.900 5.664) 7.521 10.514 ( 3.948 -14.884 -12.305) 19.712 10.514 ( -14.864 -4.023 12.305) 19.712 13.343 ( 11.205 -0.766 -12.256) 16.624 13.343 ( -6.266 9.321 12.256) 16.624 13.886 ( 6.981 3.922 -12.455) 14.807 13.886 ( -0.094 8.007 12.455) 14.807 ======================= Grid point 376 (110/116) ======================= q-point: ( 0.60 0.60 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.042 ( 0.000 -0.281 -8.887) 8.892 3.631 ( -0.000 16.513 6.424) 17.719 3.744 ( 0.000 1.017 -1.248) 1.610 3.900 ( -0.000 4.920 -0.018) 4.920 4.092 ( -0.000 -2.187 10.458) 10.684 4.354 ( 0.000 4.546 -11.686) 12.539 5.083 ( -0.000 -12.166 9.362) 15.351 5.177 ( 0.000 -5.881 -12.219) 13.560 5.991 ( 0.000 -0.083 -12.419) 12.420 6.406 ( 0.000 -13.866 -4.833) 14.684 6.570 ( 0.000 1.746 -13.844) 13.953 6.636 ( -0.000 2.051 17.312) 17.433 6.729 ( -0.000 -12.462 6.262) 13.946 7.038 ( -0.000 -3.427 14.564) 14.962 7.316 ( -0.000 -11.383 9.850) 15.053 8.113 ( -0.000 -12.577 8.485) 15.171 8.129 ( 0.000 11.493 -22.090) 24.900 8.849 ( -0.000 3.806 0.023) 3.806 9.132 ( 0.000 2.152 -13.969) 14.134 9.472 ( -0.000 12.889 12.687) 18.086 9.941 ( -0.000 -4.835 6.219) 7.878 9.980 ( 0.000 -9.836 -7.852) 12.586 10.160 ( 0.000 -1.755 -3.565) 3.973 10.320 ( -0.000 -5.310 9.866) 11.204 10.421 ( 0.000 -18.092 -7.204) 19.474 10.866 ( -0.000 -1.186 12.824) 12.878 13.045 ( 0.000 5.420 -12.145) 13.299 13.515 ( 0.000 16.778 -2.502) 16.964 13.772 ( -0.000 -2.709 9.775) 10.143 13.849 ( -0.000 5.636 0.408) 5.651 ======================= Grid point 457 (111/116) ======================= q-point: ( 0.40 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.633 ( -0.000 0.000 32.981) 32.981 2.633 ( -0.000 0.000 32.981) 32.981 3.723 ( 0.000 -0.000 -25.093) 25.093 3.723 ( 0.000 -0.000 -25.093) 25.093 4.115 ( -0.000 0.000 27.776) 27.776 4.778 ( 0.000 -0.000 -19.336) 19.336 5.481 ( -0.000 0.000 13.818) 13.818 5.481 ( -0.000 0.000 13.818) 13.818 5.690 ( -0.000 0.000 28.631) 28.631 5.978 ( 0.000 -0.000 -7.617) 7.617 5.978 ( 0.000 -0.000 -7.617) 7.617 7.219 ( 0.000 -0.000 -43.849) 43.849 7.603 ( -0.000 0.000 5.995) 5.995 7.603 ( -0.000 0.000 5.995) 5.995 8.002 ( 0.000 -0.000 -12.522) 12.522 8.002 ( 0.000 -0.000 -12.522) 12.522 8.368 ( -0.000 0.000 12.678) 12.678 8.696 ( -0.000 0.000 0.325) 0.325 8.804 ( -0.000 0.000 0.489) 0.489 9.252 ( 0.000 -0.000 -15.915) 15.915 10.058 ( -0.000 0.000 7.948) 7.948 10.058 ( -0.000 0.000 7.948) 7.948 10.321 ( 0.000 -0.000 -6.399) 6.399 10.321 ( 0.000 -0.000 -6.399) 6.399 11.683 ( -0.000 0.000 15.127) 15.127 11.683 ( -0.000 0.000 15.127) 15.127 12.210 ( 0.000 -0.000 -12.902) 12.902 12.210 ( 0.000 -0.000 -12.902) 12.902 13.721 ( -0.000 0.000 12.200) 12.200 14.009 ( 0.000 -0.000 -2.300) 2.300 ======================= Grid point 458 (112/116) ======================= q-point: ( 0.50 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.736 ( -1.540 -0.889 29.531) 29.585 3.068 ( 13.239 7.644 32.230) 35.672 3.475 ( -0.225 -0.130 -24.579) 24.581 3.736 ( 7.735 4.466 -25.257) 26.790 4.254 ( -0.068 -0.039 16.683) 16.683 4.592 ( -6.976 -4.027 -15.919) 17.841 5.345 ( -9.446 -5.454 12.535) 16.616 5.671 ( -10.390 -5.999 -11.244) 16.443 5.766 ( 3.388 1.956 20.881) 21.244 5.894 ( 5.822 3.361 25.274) 26.152 6.262 ( 16.791 9.694 -3.878) 19.772 6.938 ( -0.921 -0.532 -41.939) 41.953 7.396 ( -14.611 -8.436 6.543) 18.096 7.690 ( -8.620 -4.977 8.160) 12.871 7.759 ( -6.678 -3.856 -13.606) 15.639 7.885 ( -4.413 -2.548 -5.500) 7.498 8.561 ( 9.297 5.368 5.370) 12.003 8.634 ( -5.228 -3.019 -5.672) 8.283 8.866 ( 2.675 1.545 8.919) 9.439 9.212 ( 5.515 3.184 -15.410) 16.674 10.075 ( -0.381 -0.220 7.562) 7.574 10.128 ( -0.913 -0.527 8.628) 8.692 10.215 ( -3.641 -2.102 -6.697) 7.908 10.346 ( 3.112 1.797 -6.155) 7.127 11.225 ( -23.961 -13.834 13.490) 30.781 11.602 ( -22.178 -12.805 -16.695) 30.571 12.315 ( 22.452 12.963 15.302) 30.105 12.658 ( 23.162 13.372 -9.613) 28.420 13.770 ( -1.697 -0.980 10.237) 10.423 13.967 ( -1.746 -1.008 -5.258) 5.631 ======================= Grid point 459 (113/116) ======================= q-point: ( 0.60 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.907 ( 2.139 1.235 21.962) 22.100 3.439 ( 8.951 5.168 -17.689) 20.488 3.537 ( 10.292 5.942 31.172) 33.361 3.766 ( 9.289 5.363 -23.910) 26.206 4.310 ( -1.434 -0.828 7.687) 7.864 4.311 ( -9.497 -5.483 -13.145) 17.119 5.232 ( -7.517 -4.340 11.586) 14.477 5.384 ( -9.835 -5.678 -11.883) 16.437 5.899 ( -1.487 -0.859 22.056) 22.123 6.212 ( 10.647 6.147 13.930) 18.579 6.583 ( 8.750 5.052 3.189) 10.595 6.713 ( 2.243 1.295 -33.563) 33.663 7.077 ( -17.188 -9.923 4.320) 20.312 7.315 ( -19.042 -10.994 -2.773) 22.162 7.547 ( -5.486 -3.167 -14.173) 15.525 7.909 ( 1.477 0.853 11.554) 11.680 8.412 ( -11.026 -6.366 -6.738) 14.405 8.751 ( 5.850 3.377 1.475) 6.914 8.996 ( 3.015 1.740 12.104) 12.595 9.305 ( 10.752 6.208 -14.107) 18.793 10.079 ( -4.396 -2.538 -5.949) 7.820 10.103 ( -6.539 -3.775 9.315) 11.990 10.132 ( 0.405 0.234 6.308) 6.325 10.363 ( 1.720 0.993 -6.757) 7.043 10.813 ( -21.271 -12.281 11.500) 27.120 11.097 ( -12.647 -7.302 -18.426) 23.511 12.792 ( 12.908 7.452 12.045) 19.163 13.109 ( 21.711 12.535 -3.821) 25.359 13.789 ( -0.627 -0.362 6.623) 6.663 13.878 ( -2.345 -1.354 -8.169) 8.606 ======================= Grid point 469 (114/116) ======================= q-point: ( 0.50 0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.988 ( -0.000 4.879 28.314) 28.731 3.213 ( -0.000 11.164 30.925) 32.878 3.248 ( 0.000 -6.274 -26.148) 26.890 3.630 ( 0.000 15.209 -28.877) 32.637 4.323 ( -0.000 -6.033 15.075) 16.237 4.519 ( 0.000 -4.613 -14.244) 14.972 5.433 ( -0.000 -10.968 13.338) 17.268 5.584 ( 0.000 -12.547 -11.417) 16.964 5.893 ( -0.000 10.192 15.347) 18.423 6.104 ( 0.000 12.883 -14.348) 19.283 6.175 ( -0.000 4.466 38.807) 39.063 6.698 ( 0.000 3.821 -41.078) 41.255 7.499 ( -0.000 -16.197 5.379) 17.067 7.594 ( 0.000 -12.313 -5.149) 13.346 7.661 ( -0.000 -14.211 7.844) 16.232 7.981 ( 0.000 5.536 -12.848) 13.990 8.490 ( -0.000 -4.641 9.113) 10.226 8.679 ( 0.000 5.463 -6.812) 8.732 8.949 ( -0.000 6.245 12.690) 14.144 9.099 ( 0.000 3.259 -15.017) 15.367 10.086 ( -0.000 -4.107 7.187) 8.278 10.209 ( 0.000 -0.450 -6.794) 6.809 10.215 ( -0.000 3.435 8.083) 8.783 10.272 ( 0.000 -0.015 -7.125) 7.125 11.309 ( -0.000 -27.533 14.970) 31.339 11.490 ( 0.000 -28.652 -15.252) 32.459 12.434 ( -0.000 29.283 13.663) 32.313 12.572 ( 0.000 25.434 -11.711) 28.001 13.830 ( -0.000 -2.580 9.582) 9.923 13.930 ( 0.000 -2.427 -6.906) 7.320 ======================= Grid point 470 (115/116) ======================= q-point: ( 0.60 0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.132 ( 9.685 -2.105 -22.541) 24.623 3.132 ( -6.666 7.335 22.541) 24.623 3.624 ( 3.374 15.050 -29.431) 33.228 3.624 ( 11.347 10.447 29.431) 33.228 4.334 ( -7.082 -4.081 -11.456) 14.073 4.334 ( 0.006 -8.174 11.456) 14.073 5.357 ( -5.009 -9.418 -12.472) 16.411 5.357 ( -5.652 -9.047 12.472) 16.411 6.093 ( 5.777 2.644 -10.342) 12.138 6.093 ( -0.599 6.325 10.342) 12.138 6.553 ( 0.045 10.294 -25.286) 27.301 6.553 ( 8.892 5.186 25.286) 27.301 7.278 ( -4.836 -19.868 -6.706) 21.520 7.278 ( -14.788 -14.122 6.706) 21.520 7.740 ( -18.062 2.071 -10.362) 20.926 7.740 ( 10.824 -14.606 10.362) 20.926 8.622 ( -9.238 7.440 -5.386) 13.026 8.622 ( 11.062 -4.280 5.386) 13.026 9.100 ( 7.179 3.464 -14.436) 16.490 9.100 ( -0.589 7.949 14.436) 16.490 10.101 ( -5.031 -1.555 -7.054) 8.803 10.101 ( 1.169 -5.135 7.054) 8.803 10.266 ( 3.881 -1.948 -8.142) 9.228 10.266 ( -3.628 2.387 8.142) 9.228 11.044 ( -9.536 -21.205 -15.546) 27.970 11.044 ( -13.596 -18.861 15.546) 27.970 12.857 ( 16.390 17.226 -11.009) 26.202 12.857 ( 6.723 22.807 11.009) 26.202 13.845 ( -1.375 -2.246 -8.536) 8.933 13.845 ( -1.257 -2.314 8.536) 8.933 ======================= Grid point 580 (116/116) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.213 ( 0.000 -0.000 -30.263) 30.263 3.213 ( 0.000 -0.000 -30.263) 30.263 3.213 ( -0.000 0.000 30.263) 30.263 3.213 ( -0.000 0.000 30.263) 30.263 4.475 ( 0.000 -0.000 -15.343) 15.343 4.475 ( -0.000 0.000 15.343) 15.343 5.757 ( 0.000 -0.000 -15.109) 15.109 5.757 ( 0.000 -0.000 -15.109) 15.109 5.757 ( -0.000 0.000 15.109) 15.109 5.757 ( -0.000 0.000 15.109) 15.109 6.388 ( 0.000 -0.000 -44.733) 44.733 6.388 ( -0.000 0.000 44.733) 44.733 7.775 ( 0.000 -0.000 -11.806) 11.806 7.775 ( 0.000 -0.000 -11.806) 11.806 7.775 ( -0.000 0.000 11.806) 11.806 7.775 ( -0.000 0.000 11.806) 11.806 8.578 ( 0.000 -0.000 -9.956) 9.956 8.578 ( -0.000 0.000 9.956) 9.956 8.973 ( 0.000 -0.000 -13.811) 13.811 8.973 ( -0.000 0.000 13.811) 13.811 10.197 ( 0.000 -0.000 -7.216) 7.216 10.197 ( 0.000 -0.000 -7.216) 7.216 10.197 ( -0.000 0.000 7.216) 7.216 10.197 ( -0.000 0.000 7.216) 7.216 11.957 ( 0.000 -0.000 -14.638) 14.638 11.957 ( -0.000 0.000 14.638) 14.638 11.957 ( 0.000 -0.000 -14.638) 14.638 11.957 ( -0.000 0.000 14.638) 14.638 13.911 ( 0.000 -0.000 -8.202) 8.202 13.911 ( -0.000 0.000 8.202) 8.202 =================== 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 3/30000 10.0 2119.721 2119.721 1843.514 0.000 -0.000 -0.000 3/30000 20.0 1240.222 1240.222 1429.416 0.000 -0.000 -0.000 3/30000 30.0 432.249 432.249 486.620 0.000 -0.000 -0.000 3/30000 40.0 195.827 195.827 222.608 0.000 -0.000 -0.000 3/30000 50.0 110.967 110.967 128.293 0.000 -0.000 -0.000 3/30000 60.0 71.868 71.868 84.207 0.000 -0.000 -0.000 3/30000 70.0 50.818 50.818 60.204 0.000 -0.000 -0.000 3/30000 80.0 38.295 38.295 45.803 0.000 -0.000 -0.000 3/30000 90.0 30.285 30.285 36.523 0.000 -0.000 -0.000 3/30000 100.0 24.860 24.860 30.194 0.000 -0.000 -0.000 3/30000 110.0 21.010 21.010 25.672 0.000 -0.000 -0.000 3/30000 120.0 18.168 18.168 22.315 0.000 -0.000 -0.000 3/30000 130.0 16.000 16.000 19.741 0.000 -0.000 -0.000 3/30000 140.0 14.300 14.300 17.711 0.000 -0.000 -0.000 3/30000 150.0 12.934 12.934 16.074 0.000 -0.000 -0.000 3/30000 160.0 11.816 11.816 14.726 0.000 -0.000 -0.000 3/30000 170.0 10.883 10.883 13.598 0.000 -0.000 -0.000 3/30000 180.0 10.093 10.093 12.640 0.000 -0.000 -0.000 3/30000 190.0 9.416 9.416 11.816 0.000 -0.000 -0.000 3/30000 200.0 8.829 8.829 11.099 0.000 -0.000 -0.000 3/30000 210.0 8.315 8.315 10.469 0.000 -0.000 -0.000 3/30000 220.0 7.860 7.860 9.910 0.000 -0.000 -0.000 3/30000 230.0 7.455 7.455 9.412 0.000 -0.000 -0.000 3/30000 240.0 7.093 7.093 8.964 0.000 -0.000 -0.000 3/30000 250.0 6.765 6.765 8.559 0.000 -0.000 -0.000 3/30000 260.0 6.468 6.468 8.191 0.000 -0.000 -0.000 3/30000 270.0 6.198 6.198 7.855 0.000 -0.000 -0.000 3/30000 280.0 5.950 5.950 7.546 0.000 -0.000 -0.000 3/30000 290.0 5.722 5.722 7.262 0.000 -0.000 -0.000 3/30000 300.0 5.511 5.511 7.000 0.000 -0.000 -0.000 3/30000 310.0 5.317 5.317 6.756 0.000 -0.000 -0.000 3/30000 320.0 5.136 5.136 6.530 0.000 -0.000 -0.000 3/30000 330.0 4.967 4.967 6.319 0.000 -0.000 -0.000 3/30000 340.0 4.810 4.810 6.121 0.000 -0.000 -0.000 3/30000 350.0 4.662 4.662 5.936 0.000 -0.000 -0.000 3/30000 360.0 4.524 4.524 5.762 0.000 -0.000 -0.000 3/30000 370.0 4.394 4.394 5.598 0.000 -0.000 -0.000 3/30000 380.0 4.271 4.271 5.444 0.000 -0.000 -0.000 3/30000 390.0 4.155 4.155 5.298 0.000 -0.000 -0.000 3/30000 400.0 4.046 4.046 5.160 0.000 -0.000 -0.000 3/30000 410.0 3.942 3.942 5.029 0.000 -0.000 -0.000 3/30000 420.0 3.844 3.844 4.905 0.000 -0.000 -0.000 3/30000 430.0 3.750 3.750 4.787 0.000 -0.000 -0.000 3/30000 440.0 3.661 3.661 4.674 0.000 -0.000 -0.000 3/30000 450.0 3.577 3.577 4.567 0.000 -0.000 -0.000 3/30000 460.0 3.496 3.496 4.465 0.000 -0.000 -0.000 3/30000 470.0 3.419 3.419 4.367 0.000 -0.000 -0.000 3/30000 480.0 3.345 3.345 4.274 0.000 -0.000 -0.000 3/30000 490.0 3.275 3.275 4.184 0.000 -0.000 -0.000 3/30000 500.0 3.207 3.207 4.098 0.000 -0.000 -0.000 3/30000 510.0 3.142 3.142 4.016 0.000 -0.000 -0.000 3/30000 520.0 3.080 3.080 3.937 0.000 -0.000 -0.000 3/30000 530.0 3.020 3.020 3.861 0.000 -0.000 -0.000 3/30000 540.0 2.963 2.963 3.788 0.000 -0.000 -0.000 3/30000 550.0 2.908 2.908 3.718 0.000 -0.000 -0.000 3/30000 560.0 2.854 2.854 3.651 0.000 -0.000 -0.000 3/30000 570.0 2.803 2.803 3.585 0.000 -0.000 -0.000 3/30000 580.0 2.754 2.754 3.523 0.000 -0.000 -0.000 3/30000 590.0 2.706 2.706 3.462 0.000 -0.000 -0.000 3/30000 600.0 2.660 2.660 3.403 0.000 -0.000 -0.000 3/30000 610.0 2.615 2.615 3.347 0.000 -0.000 -0.000 3/30000 620.0 2.572 2.572 3.292 0.000 -0.000 -0.000 3/30000 630.0 2.531 2.531 3.239 0.000 -0.000 -0.000 3/30000 640.0 2.491 2.491 3.188 0.000 -0.000 -0.000 3/30000 650.0 2.452 2.452 3.138 0.000 -0.000 -0.000 3/30000 660.0 2.414 2.414 3.090 0.000 -0.000 -0.000 3/30000 670.0 2.377 2.377 3.043 0.000 -0.000 -0.000 3/30000 680.0 2.342 2.342 2.998 0.000 -0.000 -0.000 3/30000 690.0 2.307 2.307 2.954 0.000 -0.000 -0.000 3/30000 700.0 2.274 2.274 2.911 0.000 -0.000 -0.000 3/30000 710.0 2.241 2.241 2.870 0.000 -0.000 -0.000 3/30000 720.0 2.210 2.210 2.830 0.000 -0.000 -0.000 3/30000 730.0 2.179 2.179 2.791 0.000 -0.000 -0.000 3/30000 740.0 2.149 2.149 2.753 0.000 -0.000 -0.000 3/30000 750.0 2.120 2.120 2.715 0.000 -0.000 -0.000 3/30000 760.0 2.092 2.092 2.679 0.000 -0.000 -0.000 3/30000 770.0 2.065 2.065 2.644 0.000 -0.000 -0.000 3/30000 780.0 2.038 2.038 2.610 0.000 -0.000 -0.000 3/30000 790.0 2.012 2.012 2.577 0.000 -0.000 -0.000 3/30000 800.0 1.986 1.986 2.544 0.000 -0.000 -0.000 3/30000 810.0 1.962 1.962 2.513 0.000 -0.000 -0.000 3/30000 820.0 1.938 1.938 2.482 0.000 -0.000 -0.000 3/30000 830.0 1.914 1.914 2.452 0.000 -0.000 -0.000 3/30000 840.0 1.891 1.891 2.423 0.000 -0.000 -0.000 3/30000 850.0 1.869 1.869 2.394 0.000 -0.000 -0.000 3/30000 860.0 1.847 1.847 2.366 0.000 -0.000 -0.000 3/30000 870.0 1.825 1.825 2.338 0.000 -0.000 -0.000 3/30000 880.0 1.804 1.804 2.312 0.000 -0.000 -0.000 3/30000 890.0 1.784 1.784 2.286 0.000 -0.000 -0.000 3/30000 900.0 1.764 1.764 2.260 0.000 -0.000 -0.000 3/30000 910.0 1.744 1.744 2.235 0.000 -0.000 -0.000 3/30000 920.0 1.725 1.725 2.211 0.000 -0.000 -0.000 3/30000 930.0 1.707 1.707 2.187 0.000 -0.000 -0.000 3/30000 940.0 1.688 1.688 2.163 0.000 -0.000 -0.000 3/30000 950.0 1.670 1.670 2.141 0.000 -0.000 -0.000 3/30000 960.0 1.653 1.653 2.118 0.000 -0.000 -0.000 3/30000 970.0 1.636 1.636 2.096 0.000 -0.000 -0.000 3/30000 980.0 1.619 1.619 2.075 0.000 -0.000 -0.000 3/30000 990.0 1.603 1.603 2.054 0.000 -0.000 -0.000 3/30000 1000.0 1.586 1.586 2.033 0.000 -0.000 -0.000 3/30000 Thermal conductivity related properties were written into "kappa-m101010.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:44:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|